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 2bf7_1_D DATA FIRST_RESID 5 DATA SEQUENCE TVPVALVTGA AKRLGRSIAE GLHAEGYAVC LHYHRSAAEA NALSATLNAR DATA SEQUENCE RPNSAITVQA DLSNVATAPX XXXXXXXPVT LFTRCAELVA ACYTHWGRCD DATA SEQUENCE VLVNNASSFY PTPLLRXXXX XXXXXXXXRE AMETATADLF GSNAIAPYFL DATA SEQUENCE IKAFAHRVAG TPAKHRGTNY SIINMVDAMT NQPLLGYTIY TMAKGALEGL DATA SEQUENCE TRSAALELAP LQIRVNGVGP GLSVLVXXXX XXXXXXXRSK VPLYQRDSSA DATA SEQUENCE AEVSDVVIFL CSSKAKYITG TCVKVDGGYS LTRA 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.599 174.700 -0.169 0.000 1.109 5 T CA 0.000 62.029 62.100 -0.118 0.000 1.349 5 T CB 0.000 68.802 68.868 -0.110 0.000 0.612 6 V N 7.323 127.130 119.914 -0.178 0.000 2.348 6 V HA 0.454 4.574 4.120 0.000 0.000 0.270 6 V C -1.702 174.215 176.094 -0.294 0.000 1.037 6 V CA -1.377 60.774 62.300 -0.248 0.000 0.872 6 V CB 1.025 32.712 31.823 -0.228 0.000 1.002 6 V HN 0.639 nan 8.190 nan 0.000 0.464 7 P HA 0.378 nan 4.420 nan 0.000 0.276 7 P C -0.895 176.263 177.300 -0.236 0.000 1.252 7 P CA -0.260 62.631 63.100 -0.349 0.000 0.802 7 P CB 1.657 33.006 31.700 -0.586 0.000 1.035 8 V N 0.625 120.513 119.914 -0.043 0.000 2.604 8 V HA 0.666 4.786 4.120 0.000 0.000 0.305 8 V C 0.041 176.251 176.094 0.194 0.000 1.043 8 V CA -0.715 61.577 62.300 -0.013 0.000 0.888 8 V CB 1.529 33.319 31.823 -0.053 0.000 0.995 8 V HN 0.834 nan 8.190 nan 0.000 0.429 9 A N 4.431 127.336 122.820 0.143 0.000 2.355 9 A HA 0.870 5.190 4.320 0.000 0.000 0.317 9 A C -1.285 176.369 177.584 0.117 0.000 1.094 9 A CA -0.547 51.536 52.037 0.077 0.000 0.764 9 A CB 1.447 20.349 19.000 -0.164 0.000 1.230 9 A HN 0.857 nan 8.150 nan 0.000 0.448 10 L N 3.479 124.787 121.223 0.142 0.000 2.280 10 L HA 0.702 5.042 4.340 0.000 0.000 0.287 10 L C -1.149 175.779 176.870 0.097 0.000 1.023 10 L CA -0.216 54.718 54.840 0.157 0.000 0.819 10 L CB 1.425 43.602 42.059 0.197 0.000 1.212 10 L HN 0.370 nan 8.230 nan 0.000 0.420 11 V N 4.036 124.015 119.914 0.107 0.000 2.407 11 V HA 0.479 4.599 4.120 0.000 0.000 0.291 11 V C 0.363 176.539 176.094 0.136 0.000 1.018 11 V CA -0.372 61.979 62.300 0.085 0.000 0.842 11 V CB 1.625 33.489 31.823 0.068 0.000 0.996 11 V HN 0.887 nan 8.190 nan 0.000 0.426 12 T N 0.880 115.491 114.554 0.094 0.000 2.904 12 T HA 0.518 4.868 4.350 0.000 0.000 0.290 12 T C 1.073 175.921 174.700 0.247 0.000 1.018 12 T CA 0.344 62.522 62.100 0.130 0.000 1.075 12 T CB 1.338 70.133 68.868 -0.121 0.000 0.986 12 T HN 1.911 nan 8.240 nan 0.000 0.523 13 G N 1.019 110.116 108.800 0.495 0.000 2.366 13 G HA2 -0.062 3.898 3.960 0.000 0.000 0.299 13 G HA3 -0.062 3.898 3.960 0.000 0.000 0.299 13 G C 0.789 175.804 174.900 0.191 0.000 1.020 13 G CA 0.100 45.383 45.100 0.304 0.000 1.026 13 G HN 1.528 nan 8.290 nan 0.000 0.512 14 A N -0.836 122.099 122.820 0.191 0.000 2.238 14 A HA 0.604 4.924 4.320 0.000 0.000 0.208 14 A C 2.542 180.177 177.584 0.085 0.000 1.177 14 A CA 1.450 53.562 52.037 0.124 0.000 0.804 14 A CB -0.243 18.835 19.000 0.130 0.000 0.823 14 A HN 1.763 nan 8.150 nan 0.000 0.482 15 A N 0.524 123.395 122.820 0.085 0.000 1.902 15 A HA 0.015 4.335 4.320 0.000 0.000 0.217 15 A C 1.330 178.926 177.584 0.019 0.000 1.181 15 A CA 1.571 53.627 52.037 0.033 0.000 0.623 15 A CB -0.137 18.873 19.000 0.017 0.000 0.818 15 A HN 0.637 nan 8.150 nan 0.000 0.443 16 K N -3.490 116.931 120.400 0.036 0.000 2.318 16 K HA 0.641 4.961 4.320 0.000 0.000 0.265 16 K C 0.062 176.679 176.600 0.028 0.000 1.055 16 K CA -0.796 55.505 56.287 0.023 0.000 0.896 16 K CB 1.379 33.891 32.500 0.019 0.000 1.479 16 K HN 0.122 nan 8.250 nan 0.000 0.449 17 R N -0.733 119.778 120.500 0.017 0.000 3.793 17 R HA -0.291 4.049 4.340 0.000 0.000 0.464 17 R C 1.717 178.026 176.300 0.014 0.000 0.241 17 R CA 1.834 57.942 56.100 0.013 0.000 1.464 17 R CB -1.909 28.399 30.300 0.014 0.000 0.954 17 R HN 0.608 nan 8.270 nan 0.000 0.583 18 L N 0.057 121.288 121.223 0.014 0.000 2.056 18 L HA -0.084 4.256 4.340 0.000 0.000 0.207 18 L C 2.616 179.500 176.870 0.022 0.000 1.078 18 L CA 1.740 56.588 54.840 0.014 0.000 0.749 18 L CB -0.867 41.197 42.059 0.008 0.000 0.901 18 L HN 0.834 nan 8.230 nan 0.000 0.433 19 G N 0.140 108.962 108.800 0.035 0.000 2.446 19 G HA2 -0.322 3.638 3.960 0.000 0.000 0.217 19 G HA3 -0.322 3.638 3.960 0.000 0.000 0.217 19 G C 1.746 176.671 174.900 0.042 0.000 1.168 19 G CA 0.937 46.066 45.100 0.048 0.000 0.771 19 G HN 0.285 nan 8.290 nan 0.000 0.551 20 R N 0.096 120.616 120.500 0.035 0.000 2.081 20 R HA -0.059 4.281 4.340 0.000 0.000 0.235 20 R C 2.676 178.986 176.300 0.018 0.000 1.131 20 R CA 1.809 57.923 56.100 0.023 0.000 0.960 20 R CB -0.536 29.772 30.300 0.013 0.000 0.856 20 R HN 0.331 nan 8.270 nan 0.000 0.436 21 S N -0.014 115.696 115.700 0.016 0.000 2.382 21 S HA -0.055 4.415 4.470 0.000 0.000 0.228 21 S C 1.852 176.463 174.600 0.017 0.000 1.027 21 S CA 1.138 59.347 58.200 0.015 0.000 0.991 21 S CB -0.135 63.072 63.200 0.012 0.000 0.823 21 S HN 0.359 nan 8.310 nan 0.000 0.469 22 I N 1.283 121.862 120.570 0.015 0.000 2.202 22 I HA -0.129 4.041 4.170 0.000 0.000 0.242 22 I C 2.722 178.841 176.117 0.002 0.000 1.091 22 I CA 1.064 62.366 61.300 0.004 0.000 1.368 22 I CB -0.479 37.520 38.000 -0.001 0.000 1.058 22 I HN 0.327 nan 8.210 nan 0.000 0.410 23 A N 0.427 123.258 122.820 0.019 0.000 1.908 23 A HA -0.248 4.072 4.320 0.000 0.000 0.218 23 A C 2.201 179.819 177.584 0.057 0.000 1.181 23 A CA 1.852 53.909 52.037 0.035 0.000 0.627 23 A CB -0.615 18.411 19.000 0.045 0.000 0.818 23 A HN 0.442 nan 8.150 nan 0.000 0.445 24 E N -0.844 119.381 120.200 0.040 0.000 2.051 24 E HA -0.100 4.250 4.350 0.000 0.000 0.192 24 E C 2.188 178.841 176.600 0.088 0.000 0.991 24 E CA 0.799 57.231 56.400 0.052 0.000 0.799 24 E CB -0.393 29.320 29.700 0.023 0.000 0.748 24 E HN 0.605 nan 8.360 nan 0.000 0.449 25 G N 1.048 109.882 108.800 0.057 0.000 2.418 25 G HA2 -0.239 3.721 3.960 0.000 0.000 0.217 25 G HA3 -0.239 3.721 3.960 0.000 0.000 0.217 25 G C 1.564 176.502 174.900 0.065 0.000 1.158 25 G CA 0.525 45.658 45.100 0.055 0.000 0.771 25 G HN 0.077 nan 8.290 nan 0.000 0.545 26 L N -0.717 120.525 121.223 0.031 0.000 2.056 26 L HA -0.056 4.284 4.340 0.000 0.000 0.207 26 L C 2.664 179.634 176.870 0.166 0.000 1.078 26 L CA 1.146 55.982 54.840 -0.007 0.000 0.749 26 L CB -0.538 41.376 42.059 -0.242 0.000 0.901 26 L HN 0.280 nan 8.230 nan 0.000 0.433 27 H N 0.498 119.605 119.070 0.063 0.000 2.352 27 H HA -0.177 4.379 4.556 0.000 0.000 0.299 27 H C 2.073 177.438 175.328 0.063 0.000 1.097 27 H CA 1.672 57.760 56.048 0.068 0.000 1.311 27 H CB 0.337 30.123 29.762 0.039 0.000 1.377 27 H HN 0.338 nan 8.280 nan 0.000 0.504 28 A N 0.919 123.838 122.820 0.164 0.000 2.070 28 A HA -0.111 4.209 4.320 0.000 0.000 0.220 28 A C 2.091 179.701 177.584 0.043 0.000 1.159 28 A CA 1.307 53.402 52.037 0.097 0.000 0.656 28 A CB -0.109 18.949 19.000 0.097 0.000 0.800 28 A HN 0.388 nan 8.150 nan 0.000 0.453 29 E N -1.477 118.769 120.200 0.077 0.000 2.478 29 E HA 0.177 4.527 4.350 0.000 0.000 0.194 29 E C 1.290 177.880 176.600 -0.017 0.000 1.045 29 E CA 0.754 57.200 56.400 0.076 0.000 0.868 29 E CB 0.096 29.907 29.700 0.186 0.000 0.885 29 E HN 0.777 nan 8.360 nan 0.000 0.505 30 G N 0.377 109.128 108.800 -0.083 0.000 2.211 30 G HA2 -0.241 3.719 3.960 0.000 0.000 0.201 30 G HA3 -0.241 3.719 3.960 0.000 0.000 0.201 30 G C -0.065 174.669 174.900 -0.276 0.000 0.997 30 G CA -0.391 44.581 45.100 -0.213 0.000 0.652 30 G HN 0.194 nan 8.290 nan 0.000 0.500 31 Y N 1.544 121.709 120.300 -0.225 0.000 2.480 31 Y HA 0.474 5.024 4.550 0.000 0.000 0.338 31 Y C 1.074 176.792 175.900 -0.303 0.000 1.220 31 Y CA 0.639 58.603 58.100 -0.227 0.000 1.430 31 Y CB 0.946 39.326 38.460 -0.133 0.000 1.311 31 Y HN 0.439 nan 8.280 nan 0.000 0.575 32 A N 2.930 125.589 122.820 -0.267 0.000 2.331 32 A HA 0.649 4.969 4.320 0.000 0.000 0.283 32 A C -1.040 176.324 177.584 -0.366 0.000 1.142 32 A CA -0.561 51.148 52.037 -0.546 0.000 0.812 32 A CB 0.293 18.470 19.000 -1.371 0.000 1.074 32 A HN 0.512 nan 8.150 nan 0.000 0.497 33 V N 1.731 121.585 119.914 -0.100 0.000 2.540 33 V HA 0.334 4.454 4.120 0.000 0.000 0.302 33 V C -0.195 176.093 176.094 0.323 0.000 1.035 33 V CA -0.766 61.602 62.300 0.114 0.000 0.873 33 V CB 1.359 33.271 31.823 0.147 0.000 0.992 33 V HN 1.016 nan 8.190 nan 0.000 0.428 34 C N 7.279 126.783 119.300 0.340 0.000 2.246 34 C HA 0.609 5.069 4.460 0.000 0.000 0.329 34 C C 0.109 175.235 174.990 0.228 0.000 1.221 34 C CA -0.585 58.633 59.018 0.333 0.000 1.697 34 C CB -1.321 26.616 27.740 0.327 0.000 2.312 34 C HN 0.809 nan 8.230 nan 0.000 0.509 35 L N 8.099 129.443 121.223 0.203 0.000 2.270 35 L HA 0.349 4.689 4.340 0.000 0.000 0.286 35 L C 0.880 177.891 176.870 0.234 0.000 1.059 35 L CA -0.107 54.846 54.840 0.190 0.000 0.839 35 L CB -0.132 42.012 42.059 0.143 0.000 1.221 35 L HN 0.725 nan 8.230 nan 0.000 0.431 36 H N 4.632 123.793 119.070 0.152 0.000 2.629 36 H HA 0.309 4.865 4.556 0.000 0.000 0.357 36 H C -1.325 174.133 175.328 0.217 0.000 1.121 36 H CA -0.137 55.988 56.048 0.128 0.000 1.406 36 H CB 1.276 31.078 29.762 0.066 0.000 1.456 36 H HN 0.568 nan 8.280 nan 0.000 0.579 37 Y N 1.548 121.260 120.300 -0.980 0.000 2.638 37 Y HA 0.259 4.809 4.550 0.000 0.000 0.335 37 Y C 0.047 175.632 175.900 -0.525 0.000 1.155 37 Y CA -0.919 56.829 58.100 -0.586 0.000 1.046 37 Y CB 1.004 39.346 38.460 -0.197 0.000 1.303 37 Y HN 0.721 nan 8.280 nan 0.000 0.460 38 H N 0.743 119.732 119.070 -0.135 0.000 2.311 38 H HA 0.425 4.981 4.556 0.000 0.000 0.289 38 H C 0.724 176.123 175.328 0.118 0.000 1.022 38 H CA 0.203 56.220 56.048 -0.052 0.000 1.416 38 H CB 0.733 30.544 29.762 0.083 0.000 1.480 38 H HN 0.783 nan 8.280 nan 0.000 0.609 39 R N 0.024 120.535 120.500 0.018 0.000 2.373 39 R HA 0.225 4.565 4.340 0.000 0.000 0.221 39 R C 0.548 176.884 176.300 0.060 0.000 0.893 39 R CA 0.091 56.165 56.100 -0.043 0.000 1.049 39 R CB 0.841 31.038 30.300 -0.172 0.000 1.119 39 R HN -0.025 nan 8.270 nan 0.000 0.535 40 S N 1.686 117.446 115.700 0.101 0.000 3.697 40 S HA 0.190 4.660 4.470 0.000 0.000 0.207 40 S C 1.178 175.620 174.600 -0.264 0.000 1.459 40 S CA -0.143 58.039 58.200 -0.030 0.000 1.122 40 S CB 0.605 63.804 63.200 -0.002 0.000 1.311 40 S HN 0.363 nan 8.310 nan 0.000 0.487 41 A N 2.332 124.956 122.820 -0.327 0.000 1.865 41 A HA -0.091 4.229 4.320 0.000 0.000 0.217 41 A C 2.382 179.705 177.584 -0.435 0.000 1.191 41 A CA 1.825 53.466 52.037 -0.659 0.000 0.623 41 A CB -1.135 17.724 19.000 -0.235 0.000 0.826 41 A HN 0.685 nan 8.150 nan 0.000 0.444 42 A N -0.402 122.282 122.820 -0.226 0.000 1.865 42 A HA -0.204 4.116 4.320 0.000 0.000 0.217 42 A C 1.907 179.399 177.584 -0.152 0.000 1.191 42 A CA 2.146 54.091 52.037 -0.153 0.000 0.623 42 A CB -0.640 18.304 19.000 -0.093 0.000 0.826 42 A HN 0.556 nan 8.150 nan 0.000 0.444 43 E N -0.103 120.010 120.200 -0.145 0.000 2.077 43 E HA -0.013 4.338 4.350 0.000 0.000 0.193 43 E C 2.273 178.793 176.600 -0.132 0.000 0.989 43 E CA 1.318 57.652 56.400 -0.110 0.000 0.800 43 E CB -0.438 29.218 29.700 -0.074 0.000 0.746 43 E HN 0.590 nan 8.360 nan 0.000 0.452 44 A N 1.358 124.046 122.820 -0.220 0.000 1.877 44 A HA -0.228 4.092 4.320 0.000 0.000 0.216 44 A C 1.863 179.346 177.584 -0.168 0.000 1.186 44 A CA 1.727 53.636 52.037 -0.212 0.000 0.620 44 A CB -0.555 18.201 19.000 -0.406 0.000 0.822 44 A HN 0.156 nan 8.150 nan 0.000 0.443 45 N N 0.342 118.913 118.700 -0.215 0.000 2.244 45 N HA -0.072 4.668 4.740 0.000 0.000 0.183 45 N C 1.834 177.295 175.510 -0.082 0.000 1.016 45 N CA 1.413 54.386 53.050 -0.129 0.000 0.866 45 N CB -0.519 37.889 38.487 -0.131 0.000 0.980 45 N HN 0.488 nan 8.380 nan 0.000 0.430 46 A N 1.010 123.779 122.820 -0.085 0.000 1.930 46 A HA -0.063 4.257 4.320 0.000 0.000 0.217 46 A C 2.217 179.770 177.584 -0.052 0.000 1.175 46 A CA 0.817 52.819 52.037 -0.059 0.000 0.627 46 A CB -0.590 18.377 19.000 -0.056 0.000 0.815 46 A HN 0.225 nan 8.150 nan 0.000 0.443 47 L N -0.261 120.928 121.223 -0.057 0.000 2.056 47 L HA -0.076 4.264 4.340 0.000 0.000 0.207 47 L C 2.527 179.366 176.870 -0.052 0.000 1.078 47 L CA 2.594 57.404 54.840 -0.051 0.000 0.749 47 L CB -0.853 41.181 42.059 -0.041 0.000 0.901 47 L HN 0.317 nan 8.230 nan 0.000 0.433 48 S N -0.773 114.906 115.700 -0.035 0.000 2.383 48 S HA -0.181 4.289 4.470 0.000 0.000 0.229 48 S C 2.142 176.735 174.600 -0.013 0.000 1.030 48 S CA 1.255 59.448 58.200 -0.011 0.000 1.002 48 S CB -0.470 62.732 63.200 0.004 0.000 0.829 48 S HN 0.677 nan 8.310 nan 0.000 0.467 49 A N 0.387 123.194 122.820 -0.021 0.000 1.902 49 A HA -0.051 4.269 4.320 0.000 0.000 0.217 49 A C 2.367 179.939 177.584 -0.019 0.000 1.181 49 A CA 2.198 54.227 52.037 -0.013 0.000 0.623 49 A CB -1.503 17.487 19.000 -0.017 0.000 0.818 49 A HN 0.576 nan 8.150 nan 0.000 0.443 50 T N 0.640 115.171 114.554 -0.039 0.000 2.708 50 T HA -0.097 4.253 4.350 0.000 0.000 0.266 50 T C 1.803 176.456 174.700 -0.078 0.000 1.037 50 T CA 1.589 63.660 62.100 -0.049 0.000 1.146 50 T CB -0.399 68.433 68.868 -0.059 0.000 0.865 50 T HN 0.387 nan 8.240 nan 0.000 0.435 51 L N 0.965 122.103 121.223 -0.143 0.000 2.093 51 L HA -0.041 4.299 4.340 0.000 0.000 0.208 51 L C 2.573 179.418 176.870 -0.043 0.000 1.085 51 L CA 0.857 55.518 54.840 -0.298 0.000 0.755 51 L CB -0.594 41.150 42.059 -0.525 0.000 0.904 51 L HN 0.199 nan 8.230 nan 0.000 0.435 52 N N 0.448 119.164 118.700 0.026 0.000 2.244 52 N HA -0.104 4.636 4.740 0.000 0.000 0.183 52 N C 1.877 177.432 175.510 0.076 0.000 1.016 52 N CA 1.395 54.500 53.050 0.092 0.000 0.866 52 N CB -0.032 38.506 38.487 0.086 0.000 0.980 52 N HN 0.303 nan 8.380 nan 0.000 0.430 53 A N 0.988 123.833 122.820 0.042 0.000 1.930 53 A HA -0.077 4.243 4.320 0.000 0.000 0.217 53 A C 2.285 179.900 177.584 0.051 0.000 1.175 53 A CA 0.970 53.030 52.037 0.038 0.000 0.627 53 A CB -0.340 18.671 19.000 0.019 0.000 0.815 53 A HN 0.180 nan 8.150 nan 0.000 0.443 54 R N -1.301 119.236 120.500 0.062 0.000 2.075 54 R HA 0.046 4.386 4.340 0.000 0.000 0.232 54 R C 0.617 176.987 176.300 0.116 0.000 1.126 54 R CA 1.159 57.315 56.100 0.092 0.000 0.963 54 R CB 0.031 30.408 30.300 0.129 0.000 0.858 54 R HN 0.362 nan 8.270 nan 0.000 0.435 55 R N 0.077 120.669 120.500 0.152 0.000 2.549 55 R HA 0.294 4.634 4.340 0.000 0.000 0.291 55 R C -2.771 173.617 176.300 0.145 0.000 1.164 55 R CA -2.040 54.140 56.100 0.132 0.000 0.973 55 R CB 1.926 32.302 30.300 0.127 0.000 1.210 55 R HN -0.050 nan 8.270 nan 0.000 0.422 56 P HA 0.001 nan 4.420 nan 0.000 0.266 56 P C -0.615 176.791 177.300 0.177 0.000 1.195 56 P CA 0.276 63.450 63.100 0.124 0.000 0.768 56 P CB 0.496 32.251 31.700 0.090 0.000 0.838 57 N N 1.466 120.301 118.700 0.226 0.000 2.740 57 N HA -0.186 4.554 4.740 0.000 0.000 0.248 57 N C -0.001 175.819 175.510 0.517 0.000 1.062 57 N CA 1.189 54.460 53.050 0.369 0.000 0.704 57 N CB -1.523 37.169 38.487 0.340 0.000 0.968 57 N HN 0.355 nan 8.380 nan 0.000 0.547 58 S N -2.175 113.769 115.700 0.406 0.000 2.629 58 S HA 0.694 5.164 4.470 0.000 0.000 0.236 58 S C 0.254 175.088 174.600 0.390 0.000 1.010 58 S CA 0.242 58.631 58.200 0.314 0.000 0.981 58 S CB 0.843 64.206 63.200 0.271 0.000 0.919 58 S HN 0.860 nan 8.310 nan 0.000 0.514 59 A N 1.371 124.494 122.820 0.506 0.000 2.566 59 A HA 0.769 5.089 4.320 0.000 0.000 0.297 59 A C -0.914 176.833 177.584 0.272 0.000 1.059 59 A CA -0.956 51.324 52.037 0.406 0.000 0.691 59 A CB 0.956 20.069 19.000 0.188 0.000 1.282 59 A HN 0.930 nan 8.150 nan 0.000 0.401 60 I N -1.134 119.558 120.570 0.203 0.000 3.074 60 I HA 0.945 5.115 4.170 0.000 0.000 0.310 60 I C -0.373 175.775 176.117 0.053 0.000 1.153 60 I CA -0.769 60.507 61.300 -0.041 0.000 0.993 60 I CB 2.602 40.357 38.000 -0.407 0.000 1.237 60 I HN 0.669 nan 8.210 nan 0.000 0.443 61 T N 0.879 115.459 114.554 0.044 0.000 2.876 61 T HA 0.826 5.176 4.350 0.000 0.000 0.289 61 T C -0.736 174.054 174.700 0.149 0.000 1.014 61 T CA -0.692 61.499 62.100 0.152 0.000 0.986 61 T CB 1.749 70.731 68.868 0.190 0.000 1.021 61 T HN 0.576 nan 8.240 nan 0.000 0.458 62 V N 2.440 122.436 119.914 0.136 0.000 2.709 62 V HA 0.568 4.688 4.120 0.000 0.000 0.308 62 V C -0.615 175.297 176.094 -0.303 0.000 1.062 62 V CA -0.909 61.389 62.300 -0.004 0.000 0.901 62 V CB 1.927 33.771 31.823 0.036 0.000 1.003 62 V HN 0.964 nan 8.190 nan 0.000 0.425 63 Q N 2.274 121.811 119.800 -0.439 0.000 2.256 63 Q HA 0.833 5.173 4.340 0.000 0.000 0.257 63 Q C -0.810 175.038 176.000 -0.253 0.000 0.936 63 Q CA -0.370 54.981 55.803 -0.752 0.000 0.903 63 Q CB 1.996 30.325 28.738 -0.681 0.000 1.263 63 Q HN 1.075 nan 8.270 nan 0.000 0.440 64 A N 3.270 126.007 122.820 -0.138 0.000 2.565 64 A HA 0.289 4.609 4.320 0.000 0.000 0.298 64 A C -1.639 176.005 177.584 0.099 0.000 1.062 64 A CA -0.757 51.322 52.037 0.070 0.000 0.723 64 A CB 1.289 20.364 19.000 0.125 0.000 1.282 64 A HN 0.662 nan 8.150 nan 0.000 0.400 65 D N 2.009 122.390 120.400 -0.032 0.000 2.295 65 D HA 0.415 5.055 4.640 0.000 0.000 0.248 65 D C 0.459 176.674 176.300 -0.142 0.000 1.154 65 D CA -0.090 53.714 54.000 -0.328 0.000 0.857 65 D CB 0.773 41.483 40.800 -0.150 0.000 1.117 65 D HN 0.398 nan 8.370 nan 0.000 0.468 66 L N 2.462 123.594 121.223 -0.153 0.000 2.628 66 L HA 0.110 4.450 4.340 0.000 0.000 0.229 66 L C 1.190 178.065 176.870 0.008 0.000 1.137 66 L CA -0.218 54.596 54.840 -0.043 0.000 0.909 66 L CB -0.075 41.950 42.059 -0.057 0.000 1.137 66 L HN 0.269 nan 8.230 nan 0.000 0.470 67 S N 0.590 116.284 115.700 -0.011 0.000 2.579 67 S HA -0.011 4.459 4.470 0.000 0.000 0.275 67 S C 0.664 175.318 174.600 0.088 0.000 1.345 67 S CA -0.415 57.818 58.200 0.055 0.000 1.031 67 S CB 0.573 63.809 63.200 0.059 0.000 0.892 67 S HN 0.311 nan 8.310 nan 0.000 0.529 68 N N 2.684 121.454 118.700 0.118 0.000 3.193 68 N HA 0.209 4.949 4.740 0.000 0.000 0.312 68 N C -0.553 175.025 175.510 0.113 0.000 1.261 68 N CA -0.156 52.976 53.050 0.137 0.000 1.208 68 N CB -0.769 37.801 38.487 0.137 0.000 1.471 68 N HN 0.508 nan 8.380 nan 0.000 0.548 69 V N -2.098 117.874 119.914 0.097 0.000 3.160 69 V HA 0.902 5.022 4.120 0.000 0.000 0.310 69 V C -0.170 175.964 176.094 0.067 0.000 1.181 69 V CA -1.547 60.799 62.300 0.078 0.000 1.047 69 V CB 1.161 33.026 31.823 0.071 0.000 1.068 69 V HN 0.186 nan 8.190 nan 0.000 0.441 70 A N 1.477 124.330 122.820 0.055 0.000 2.331 70 A HA 0.824 5.144 4.320 0.000 0.000 0.283 70 A C 0.443 178.052 177.584 0.041 0.000 1.142 70 A CA 0.275 52.338 52.037 0.043 0.000 0.812 70 A CB 0.300 19.322 19.000 0.037 0.000 1.074 70 A HN 1.572 nan 8.150 nan 0.000 0.497 71 T N -0.585 113.990 114.554 0.035 0.000 2.870 71 T HA 0.775 5.125 4.350 0.000 0.000 0.277 71 T C 0.204 174.921 174.700 0.027 0.000 1.000 71 T CA -0.149 61.972 62.100 0.036 0.000 0.982 71 T CB 1.270 70.160 68.868 0.038 0.000 1.249 71 T HN 1.396 nan 8.240 nan 0.000 0.589 72 A N 1.887 124.724 122.820 0.027 0.000 2.331 72 A HA 0.668 4.988 4.320 0.000 0.000 0.283 72 A C -1.486 176.108 177.584 0.016 0.000 1.142 72 A CA -1.336 50.713 52.037 0.021 0.000 0.812 72 A CB -0.988 18.025 19.000 0.022 0.000 1.074 72 A HN 0.841 nan 8.150 nan 0.000 0.497 83 V N 1.782 121.702 119.914 0.011 0.000 2.406 83 V HA 0.499 4.619 4.120 0.000 0.000 0.272 83 V C 1.262 177.362 176.094 0.010 0.000 1.043 83 V CA 0.135 62.437 62.300 0.004 0.000 0.915 83 V CB 1.097 32.917 31.823 -0.004 0.000 0.988 83 V HN 0.899 nan 8.190 nan 0.000 0.466 84 T N 2.493 117.052 114.554 0.008 0.000 2.828 84 T HA 0.253 4.603 4.350 0.000 0.000 0.290 84 T C 1.058 175.765 174.700 0.011 0.000 1.019 84 T CA -0.407 61.705 62.100 0.020 0.000 1.031 84 T CB 0.965 69.845 68.868 0.020 0.000 1.001 84 T HN 0.381 nan 8.240 nan 0.000 0.531 85 L N 1.118 122.373 121.223 0.054 0.000 2.079 85 L HA 0.059 4.399 4.340 0.000 0.000 0.210 85 L C 2.071 178.946 176.870 0.008 0.000 1.081 85 L CA 1.718 56.613 54.840 0.092 0.000 0.752 85 L CB -1.483 40.720 42.059 0.240 0.000 0.896 85 L HN 0.809 nan 8.230 nan 0.000 0.433 86 F N 0.240 119.945 119.950 -0.408 0.000 2.095 86 F HA -0.244 4.283 4.527 0.000 0.000 0.298 86 F C 2.307 177.922 175.800 -0.309 0.000 1.104 86 F CA 2.307 59.868 58.000 -0.730 0.000 1.232 86 F CB -1.012 37.328 39.000 -1.101 0.000 0.987 86 F HN 0.097 nan 8.300 nan 0.000 0.475 87 T N 1.150 115.483 114.554 -0.370 0.000 2.720 87 T HA -0.192 4.158 4.350 0.000 0.000 0.268 87 T C 2.090 176.624 174.700 -0.277 0.000 1.037 87 T CA 1.716 63.601 62.100 -0.357 0.000 1.144 87 T CB -0.269 68.515 68.868 -0.139 0.000 0.864 87 T HN 0.277 nan 8.240 nan 0.000 0.444 88 R N 0.099 120.500 120.500 -0.165 0.000 2.096 88 R HA -0.052 4.288 4.340 0.000 0.000 0.235 88 R C 2.752 178.985 176.300 -0.111 0.000 1.127 88 R CA 1.332 57.373 56.100 -0.099 0.000 0.968 88 R CB -0.800 29.477 30.300 -0.038 0.000 0.861 88 R HN 0.406 nan 8.270 nan 0.000 0.440 89 C N 0.041 119.256 119.300 -0.141 0.000 2.446 89 C HA 0.003 4.463 4.460 0.000 0.000 0.277 89 C C 2.948 177.833 174.990 -0.176 0.000 1.275 89 C CA 0.674 59.631 59.018 -0.102 0.000 1.727 89 C CB -0.890 26.864 27.740 0.023 0.000 2.010 89 C HN 0.573 nan 8.230 nan 0.000 0.486 90 A N 0.441 123.026 122.820 -0.391 0.000 1.933 90 A HA -0.212 4.109 4.320 0.000 0.000 0.218 90 A C 1.990 179.461 177.584 -0.189 0.000 1.175 90 A CA 1.678 53.488 52.037 -0.377 0.000 0.628 90 A CB -0.556 18.048 19.000 -0.661 0.000 0.814 90 A HN 0.716 nan 8.150 nan 0.000 0.444 91 E N -0.294 119.807 120.200 -0.164 0.000 2.150 91 E HA -0.093 4.257 4.350 0.000 0.000 0.193 91 E C 1.898 178.486 176.600 -0.020 0.000 0.985 91 E CA 0.712 57.064 56.400 -0.079 0.000 0.814 91 E CB -0.190 29.466 29.700 -0.073 0.000 0.752 91 E HN 0.605 nan 8.360 nan 0.000 0.466 92 L N 0.333 121.549 121.223 -0.013 0.000 2.017 92 L HA -0.175 4.165 4.340 0.000 0.000 0.208 92 L C 2.428 179.352 176.870 0.090 0.000 1.073 92 L CA 0.959 55.824 54.840 0.042 0.000 0.745 92 L CB -0.432 41.647 42.059 0.033 0.000 0.894 92 L HN 0.105 nan 8.230 nan 0.000 0.432 93 V N 0.069 120.037 119.914 0.090 0.000 2.358 93 V HA -0.229 3.891 4.120 0.000 0.000 0.246 93 V C 2.742 178.976 176.094 0.233 0.000 1.047 93 V CA 1.635 64.045 62.300 0.182 0.000 1.035 93 V CB -0.770 31.149 31.823 0.160 0.000 0.658 93 V HN 0.464 nan 8.190 nan 0.000 0.452 94 A N 0.061 122.952 122.820 0.118 0.000 1.978 94 A HA -0.125 4.195 4.320 0.000 0.000 0.220 94 A C 2.399 180.070 177.584 0.146 0.000 1.170 94 A CA 1.962 54.069 52.037 0.117 0.000 0.636 94 A CB -0.667 18.342 19.000 0.015 0.000 0.810 94 A HN 0.575 nan 8.150 nan 0.000 0.448 95 A N -1.080 121.803 122.820 0.105 0.000 1.972 95 A HA -0.160 4.161 4.320 0.000 0.000 0.219 95 A C 2.259 179.897 177.584 0.089 0.000 1.169 95 A CA 1.659 53.737 52.037 0.069 0.000 0.635 95 A CB -1.154 17.868 19.000 0.036 0.000 0.810 95 A HN 0.606 nan 8.150 nan 0.000 0.446 96 C N -2.375 117.026 119.300 0.168 0.000 2.446 96 C HA -0.038 4.422 4.460 0.000 0.000 0.277 96 C C 2.461 177.539 174.990 0.146 0.000 1.275 96 C CA 0.800 59.944 59.018 0.209 0.000 1.727 96 C CB -1.592 26.273 27.740 0.209 0.000 2.010 96 C HN 0.712 nan 8.230 nan 0.000 0.486 97 Y N 1.016 121.393 120.300 0.129 0.000 2.263 97 Y HA -0.146 4.404 4.550 -0.000 0.000 0.292 97 Y C 2.816 178.759 175.900 0.071 0.000 1.130 97 Y CA 1.845 60.005 58.100 0.100 0.000 1.179 97 Y CB -0.913 37.579 38.460 0.053 0.000 0.998 97 Y HN 0.241 nan 8.280 nan 0.000 0.532 98 T N -1.683 112.981 114.554 0.183 0.000 2.788 98 T HA -0.232 4.118 4.350 0.000 0.000 0.268 98 T C 1.500 176.215 174.700 0.025 0.000 1.044 98 T CA 2.024 64.176 62.100 0.088 0.000 1.139 98 T CB -0.339 68.565 68.868 0.060 0.000 0.867 98 T HN 0.465 nan 8.240 nan 0.000 0.454 99 H N -1.507 117.485 119.070 -0.130 0.000 2.399 99 H HA 0.089 4.645 4.556 0.000 0.000 0.300 99 H C 1.335 176.474 175.328 -0.314 0.000 1.048 99 H CA 1.016 56.859 56.048 -0.341 0.000 1.370 99 H CB 0.257 29.611 29.762 -0.681 0.000 1.428 99 H HN 0.289 nan 8.280 nan 0.000 0.534 100 W N -0.663 120.691 121.300 0.090 0.000 2.871 100 W HA 0.391 5.051 4.660 0.000 0.000 0.340 100 W C 1.019 177.508 176.519 -0.049 0.000 1.058 100 W CA 0.784 58.135 57.345 0.011 0.000 1.633 100 W CB 0.283 29.772 29.460 0.048 0.000 1.067 100 W HN 0.449 nan 8.180 nan 0.000 0.554 101 G N 2.393 111.275 108.800 0.136 0.000 2.143 101 G HA2 -0.291 3.669 3.960 0.000 0.000 0.248 101 G HA3 -0.291 3.669 3.960 0.000 0.000 0.248 101 G C 0.221 175.080 174.900 -0.068 0.000 0.991 101 G CA 0.621 45.774 45.100 0.089 0.000 0.689 101 G HN 0.359 nan 8.290 nan 0.000 0.522 102 R N -2.590 117.685 120.500 -0.374 0.000 2.728 102 R HA 0.668 5.008 4.340 0.000 0.000 0.274 102 R C -1.563 174.307 176.300 -0.717 0.000 1.032 102 R CA -0.478 55.220 56.100 -0.670 0.000 0.866 102 R CB 0.832 31.015 30.300 -0.194 0.000 1.263 102 R HN 0.722 nan 8.270 nan 0.000 0.475 103 C N 1.866 120.840 119.300 -0.544 0.000 2.892 103 C HA 0.358 4.818 4.460 0.000 0.000 0.360 103 C C -0.056 175.017 174.990 0.138 0.000 1.054 103 C CA -0.414 58.533 59.018 -0.117 0.000 1.326 103 C CB 0.619 28.342 27.740 -0.028 0.000 1.806 103 C HN 0.955 nan 8.230 nan 0.000 0.490 104 D N 1.945 122.500 120.400 0.258 0.000 2.277 104 D HA 0.104 4.744 4.640 0.000 0.000 0.209 104 D C 0.322 176.979 176.300 0.593 0.000 0.970 104 D CA 0.969 55.191 54.000 0.369 0.000 0.874 104 D CB 0.824 41.697 40.800 0.122 0.000 0.982 104 D HN 0.368 nan 8.370 nan 0.000 0.504 105 V N 1.807 121.994 119.914 0.455 0.000 2.588 105 V HA 0.322 4.442 4.120 0.000 0.000 0.304 105 V C -0.967 175.233 176.094 0.178 0.000 1.042 105 V CA -0.886 61.558 62.300 0.239 0.000 0.877 105 V CB 2.733 34.551 31.823 -0.007 0.000 0.996 105 V HN -0.024 nan 8.190 nan 0.000 0.425 106 L N 6.369 127.556 121.223 -0.061 0.000 2.356 106 L HA 0.776 5.116 4.340 0.000 0.000 0.277 106 L C -0.881 175.915 176.870 -0.123 0.000 0.996 106 L CA -0.112 54.666 54.840 -0.103 0.000 0.822 106 L CB 1.947 43.820 42.059 -0.309 0.000 1.256 106 L HN 0.411 nan 8.230 nan 0.000 0.413 107 V N 5.165 125.042 119.914 -0.061 0.000 2.326 107 V HA 0.434 4.554 4.120 0.000 0.000 0.281 107 V C -0.208 175.864 176.094 -0.036 0.000 1.015 107 V CA -0.705 61.561 62.300 -0.056 0.000 0.823 107 V CB 1.136 32.933 31.823 -0.044 0.000 1.009 107 V HN 0.720 nan 8.190 nan 0.000 0.436 108 N N 3.957 122.628 118.700 -0.048 0.000 2.508 108 N HA 0.090 4.830 4.740 0.000 0.000 0.253 108 N C 0.731 176.232 175.510 -0.015 0.000 1.145 108 N CA 0.181 53.210 53.050 -0.036 0.000 0.973 108 N CB 0.829 39.289 38.487 -0.044 0.000 1.305 108 N HN 0.786 nan 8.380 nan 0.000 0.506 109 N N 1.349 120.053 118.700 0.006 0.000 2.460 109 N HA 0.067 4.807 4.740 0.000 0.000 0.193 109 N C 0.213 175.754 175.510 0.051 0.000 1.080 109 N CA -0.201 52.865 53.050 0.027 0.000 0.869 109 N CB 0.281 38.790 38.487 0.037 0.000 1.201 109 N HN 0.390 nan 8.380 nan 0.000 0.457 110 A N 0.332 123.191 122.820 0.066 0.000 2.565 110 A HA 0.382 4.702 4.320 0.000 0.000 0.237 110 A C 0.042 177.679 177.584 0.088 0.000 1.053 110 A CA 0.573 52.672 52.037 0.103 0.000 0.755 110 A CB -0.146 18.921 19.000 0.111 0.000 0.980 110 A HN 0.316 nan 8.150 nan 0.000 0.506 111 S N 1.187 116.961 115.700 0.122 0.000 2.582 111 S HA 0.514 4.984 4.470 0.000 0.000 0.287 111 S C -0.454 174.257 174.600 0.185 0.000 1.146 111 S CA -0.059 58.223 58.200 0.137 0.000 0.941 111 S CB 0.554 63.838 63.200 0.139 0.000 1.115 111 S HN 1.717 nan 8.310 nan 0.000 0.458 112 S N 3.402 119.211 115.700 0.181 0.000 2.610 112 S HA 0.833 5.303 4.470 0.000 0.000 0.273 112 S C -0.725 173.993 174.600 0.198 0.000 1.274 112 S CA -0.621 57.699 58.200 0.200 0.000 1.023 112 S CB 1.034 64.347 63.200 0.189 0.000 0.962 112 S HN 1.087 nan 8.310 nan 0.000 0.523 113 F N 2.851 122.777 119.950 -0.041 0.000 2.915 113 F HA 0.562 5.088 4.527 -0.000 0.000 0.350 113 F C -1.814 174.004 175.800 0.030 0.000 1.248 113 F CA -0.692 57.219 58.000 -0.148 0.000 1.084 113 F CB 0.706 39.575 39.000 -0.218 0.000 1.391 113 F HN 0.809 nan 8.300 nan 0.000 0.548 114 Y N 3.202 123.320 120.300 -0.303 0.000 2.677 114 Y HA 0.789 5.339 4.550 0.000 0.000 0.334 114 Y C -3.251 172.287 175.900 -0.603 0.000 1.196 114 Y CA -3.318 54.564 58.100 -0.363 0.000 1.059 114 Y CB 0.339 38.696 38.460 -0.172 0.000 1.315 114 Y HN 0.242 nan 8.280 nan 0.000 0.455 115 P HA 0.222 nan 4.420 nan 0.000 0.268 115 P C -0.373 176.736 177.300 -0.319 0.000 1.205 115 P CA -0.057 62.531 63.100 -0.854 0.000 0.771 115 P CB 0.696 32.011 31.700 -0.641 0.000 0.858 116 T N -0.322 114.056 114.554 -0.293 0.000 3.418 116 T HA 0.408 4.758 4.350 0.000 0.000 0.315 116 T C -2.727 171.910 174.700 -0.104 0.000 1.447 116 T CA -2.236 59.793 62.100 -0.118 0.000 1.641 116 T CB -0.296 68.532 68.868 -0.065 0.000 0.904 116 T HN 0.083 nan 8.240 nan 0.000 0.640 117 P HA 0.252 nan 4.420 nan 0.000 0.268 117 P C 0.649 177.928 177.300 -0.034 0.000 1.205 117 P CA -0.497 62.560 63.100 -0.072 0.000 0.771 117 P CB 0.879 32.538 31.700 -0.069 0.000 0.858 118 L N 1.375 122.586 121.223 -0.019 0.000 2.509 118 L HA 0.143 4.483 4.340 0.000 0.000 0.222 118 L C 0.499 177.366 176.870 -0.005 0.000 1.123 118 L CA 0.647 55.484 54.840 -0.005 0.000 0.856 118 L CB -0.119 41.943 42.059 0.004 0.000 0.985 118 L HN 0.290 nan 8.230 nan 0.000 0.456 119 L N -0.596 120.621 121.223 -0.009 0.000 2.438 119 L HA 0.412 4.752 4.340 0.000 0.000 0.270 119 L C -0.157 176.706 176.870 -0.012 0.000 0.972 119 L CA -0.619 54.217 54.840 -0.007 0.000 0.831 119 L CB 2.157 44.214 42.059 -0.003 0.000 1.273 119 L HN -0.045 nan 8.230 nan 0.000 0.405 134 E N 1.872 122.082 120.200 0.016 0.000 2.158 134 E HA -0.030 4.320 4.350 0.000 0.000 0.191 134 E C 1.240 177.856 176.600 0.026 0.000 0.982 134 E CA 1.397 57.810 56.400 0.022 0.000 0.823 134 E CB 0.101 29.811 29.700 0.017 0.000 0.766 134 E HN 0.619 nan 8.360 nan 0.000 0.468 135 A N 1.565 124.394 122.820 0.016 0.000 1.972 135 A HA -0.106 4.214 4.320 0.000 0.000 0.219 135 A C 2.138 179.743 177.584 0.035 0.000 1.169 135 A CA 1.382 53.425 52.037 0.011 0.000 0.635 135 A CB -0.453 18.540 19.000 -0.012 0.000 0.810 135 A HN 0.241 nan 8.150 nan 0.000 0.446 136 M N -1.258 118.366 119.600 0.039 0.000 2.388 136 M HA -0.004 4.476 4.480 0.000 0.000 0.265 136 M C 1.656 178.001 176.300 0.075 0.000 1.088 136 M CA 1.586 56.920 55.300 0.057 0.000 1.134 136 M CB -0.034 32.590 32.600 0.040 0.000 1.384 136 M HN 0.449 nan 8.290 nan 0.000 0.447 137 E N -0.029 120.209 120.200 0.063 0.000 2.112 137 E HA -0.125 4.225 4.350 0.000 0.000 0.190 137 E C 1.834 178.487 176.600 0.088 0.000 0.979 137 E CA 1.915 58.356 56.400 0.069 0.000 0.814 137 E CB 0.132 29.863 29.700 0.051 0.000 0.762 137 E HN 0.672 nan 8.360 nan 0.000 0.460 138 T N -1.686 112.920 114.554 0.085 0.000 2.985 138 T HA 0.094 4.444 4.350 0.000 0.000 0.266 138 T C 1.958 176.751 174.700 0.154 0.000 1.076 138 T CA 0.681 62.843 62.100 0.104 0.000 1.135 138 T CB -0.003 68.914 68.868 0.081 0.000 0.890 138 T HN 0.118 nan 8.240 nan 0.000 0.480 139 A N 1.915 124.837 122.820 0.170 0.000 1.873 139 A HA -0.015 4.305 4.320 0.000 0.000 0.215 139 A C 2.621 180.318 177.584 0.188 0.000 1.186 139 A CA 2.053 54.252 52.037 0.270 0.000 0.616 139 A CB -1.538 17.629 19.000 0.278 0.000 0.823 139 A HN 0.495 nan 8.150 nan 0.000 0.442 140 T N 0.356 115.009 114.554 0.165 0.000 2.652 140 T HA -0.102 4.248 4.350 0.000 0.000 0.267 140 T C 2.196 177.049 174.700 0.256 0.000 1.039 140 T CA 1.929 64.159 62.100 0.217 0.000 1.153 140 T CB -0.481 68.504 68.868 0.197 0.000 0.863 140 T HN 0.599 nan 8.240 nan 0.000 0.428 141 A N 1.049 123.980 122.820 0.185 0.000 1.930 141 A HA -0.103 4.217 4.320 0.000 0.000 0.217 141 A C 2.104 179.786 177.584 0.163 0.000 1.175 141 A CA 1.963 54.100 52.037 0.166 0.000 0.627 141 A CB -0.633 18.440 19.000 0.122 0.000 0.815 141 A HN 0.505 nan 8.150 nan 0.000 0.443 142 D N -0.198 120.299 120.400 0.162 0.000 2.091 142 D HA -0.059 4.581 4.640 0.000 0.000 0.199 142 D C 1.852 178.214 176.300 0.105 0.000 0.980 142 D CA 1.143 55.237 54.000 0.156 0.000 0.831 142 D CB -0.206 40.738 40.800 0.240 0.000 0.987 142 D HN 0.361 nan 8.370 nan 0.000 0.460 143 L N -0.724 120.520 121.223 0.034 0.000 2.093 143 L HA -0.075 4.265 4.340 0.000 0.000 0.208 143 L C 2.216 179.016 176.870 -0.117 0.000 1.085 143 L CA 0.603 55.379 54.840 -0.107 0.000 0.755 143 L CB -0.336 41.563 42.059 -0.266 0.000 0.904 143 L HN 0.050 nan 8.230 nan 0.000 0.435 144 F N 0.066 120.017 119.950 0.001 0.000 2.234 144 F HA -0.014 4.513 4.527 -0.000 0.000 0.296 144 F C 2.384 178.174 175.800 -0.017 0.000 1.089 144 F CA 1.114 59.102 58.000 -0.020 0.000 1.343 144 F CB -1.024 37.963 39.000 -0.022 0.000 1.040 144 F HN -0.027 nan 8.300 nan 0.000 0.498 145 G N -0.487 108.432 108.800 0.197 0.000 2.453 145 G HA2 -0.266 3.694 3.960 0.000 0.000 0.215 145 G HA3 -0.266 3.694 3.960 0.000 0.000 0.215 145 G C 1.842 176.792 174.900 0.084 0.000 1.201 145 G CA 1.252 46.429 45.100 0.129 0.000 0.784 145 G HN 0.424 nan 8.290 nan 0.000 0.545 146 S N 0.987 116.728 115.700 0.068 0.000 2.356 146 S HA -0.115 4.355 4.470 0.000 0.000 0.223 146 S C 2.031 176.649 174.600 0.031 0.000 1.032 146 S CA 1.464 59.691 58.200 0.046 0.000 1.005 146 S CB -0.452 62.788 63.200 0.067 0.000 0.867 146 S HN 0.367 nan 8.310 nan 0.000 0.449 147 N N 1.567 120.279 118.700 0.019 0.000 2.416 147 N HA 0.239 4.979 4.740 0.000 0.000 0.177 147 N C 1.399 176.901 175.510 -0.014 0.000 1.036 147 N CA 1.172 54.210 53.050 -0.021 0.000 0.901 147 N CB 0.068 38.495 38.487 -0.100 0.000 0.976 147 N HN 0.665 nan 8.380 nan 0.000 0.444 148 A N 0.055 122.896 122.820 0.034 0.000 1.786 148 A HA 0.209 4.529 4.320 0.000 0.000 0.208 148 A C 1.725 179.310 177.584 0.002 0.000 1.787 148 A CA -0.178 51.882 52.037 0.038 0.000 1.125 148 A CB 0.034 19.104 19.000 0.117 0.000 1.082 148 A HN -0.052 nan 8.150 nan 0.000 0.534 149 I N 1.333 121.900 120.570 -0.005 0.000 2.142 149 I HA -0.181 3.989 4.170 0.000 0.000 0.240 149 I C 2.920 178.965 176.117 -0.119 0.000 1.078 149 I CA 1.868 63.086 61.300 -0.138 0.000 1.343 149 I CB -1.734 36.207 38.000 -0.099 0.000 1.046 149 I HN 0.352 nan 8.210 nan 0.000 0.405 150 A N 1.802 124.643 122.820 0.036 0.000 1.883 150 A HA -0.135 4.185 4.320 0.000 0.000 0.217 150 A C 0.249 177.873 177.584 0.067 0.000 1.186 150 A CA 1.844 53.946 52.037 0.108 0.000 0.624 150 A CB -2.091 16.950 19.000 0.067 0.000 0.822 150 A HN 0.293 nan 8.150 nan 0.000 0.444 151 P HA -0.203 nan 4.420 nan 0.000 0.216 151 P C 1.476 178.787 177.300 0.018 0.000 1.150 151 P CA 1.437 64.541 63.100 0.007 0.000 0.843 151 P CB -0.212 31.486 31.700 -0.004 0.000 0.787 152 Y N -0.356 119.868 120.300 -0.125 0.000 2.097 152 Y HA -0.239 4.311 4.550 0.000 0.000 0.282 152 Y C 2.046 177.929 175.900 -0.030 0.000 1.152 152 Y CA 1.643 59.648 58.100 -0.158 0.000 1.136 152 Y CB -1.175 37.085 38.460 -0.333 0.000 0.975 152 Y HN -0.202 nan 8.280 nan 0.000 0.498 153 F N 0.058 119.997 119.950 -0.019 0.000 2.171 153 F HA -0.203 4.325 4.527 0.000 0.000 0.300 153 F C 2.324 178.096 175.800 -0.046 0.000 1.090 153 F CA 1.211 59.208 58.000 -0.004 0.000 1.293 153 F CB -1.260 37.896 39.000 0.260 0.000 1.013 153 F HN 0.108 nan 8.300 nan 0.000 0.486 154 L N -0.554 120.753 121.223 0.140 0.000 2.046 154 L HA -0.233 4.107 4.340 0.000 0.000 0.208 154 L C 2.456 179.355 176.870 0.048 0.000 1.077 154 L CA 1.191 56.072 54.840 0.069 0.000 0.747 154 L CB -0.599 41.480 42.059 0.034 0.000 0.896 154 L HN 0.088 nan 8.230 nan 0.000 0.432 155 I N -0.255 120.298 120.570 -0.028 0.000 2.226 155 I HA -0.328 3.842 4.170 0.000 0.000 0.245 155 I C 2.671 178.771 176.117 -0.027 0.000 1.100 155 I CA 1.339 62.608 61.300 -0.051 0.000 1.374 155 I CB -0.319 37.624 38.000 -0.096 0.000 1.057 155 I HN 0.268 nan 8.210 nan 0.000 0.413 156 K N 1.377 121.679 120.400 -0.164 0.000 2.032 156 K HA -0.221 4.099 4.320 0.000 0.000 0.209 156 K C 2.195 178.661 176.600 -0.223 0.000 1.048 156 K CA 1.765 57.908 56.287 -0.241 0.000 0.927 156 K CB -0.143 32.148 32.500 -0.349 0.000 0.712 156 K HN 0.290 nan 8.250 nan 0.000 0.441 157 A N 0.517 123.293 122.820 -0.073 0.000 1.902 157 A HA -0.151 4.169 4.320 0.000 0.000 0.217 157 A C 2.028 179.636 177.584 0.040 0.000 1.181 157 A CA 1.368 53.369 52.037 -0.061 0.000 0.623 157 A CB -0.848 18.109 19.000 -0.071 0.000 0.818 157 A HN 0.529 nan 8.150 nan 0.000 0.443 158 F N 1.085 121.018 119.950 -0.029 0.000 2.095 158 F HA -0.129 4.398 4.527 0.000 0.000 0.298 158 F C 2.495 178.292 175.800 -0.004 0.000 1.104 158 F CA 1.353 59.371 58.000 0.029 0.000 1.232 158 F CB -0.408 38.613 39.000 0.036 0.000 0.987 158 F HN 0.245 nan 8.300 nan 0.000 0.475 159 A N -0.606 122.373 122.820 0.266 0.000 1.898 159 A HA -0.192 4.128 4.320 0.000 0.000 0.216 159 A C 2.105 179.759 177.584 0.117 0.000 1.181 159 A CA 1.806 53.942 52.037 0.166 0.000 0.620 159 A CB -1.409 17.690 19.000 0.165 0.000 0.819 159 A HN 0.663 nan 8.150 nan 0.000 0.442 160 H N -1.033 118.016 119.070 -0.034 0.000 2.353 160 H HA -0.096 4.460 4.556 -0.000 0.000 0.300 160 H C 2.360 177.605 175.328 -0.139 0.000 1.090 160 H CA 0.995 57.004 56.048 -0.065 0.000 1.327 160 H CB 0.103 29.847 29.762 -0.030 0.000 1.383 160 H HN 0.254 nan 8.280 nan 0.000 0.508 161 R N 0.604 121.051 120.500 -0.089 0.000 2.081 161 R HA -0.096 4.244 4.340 0.000 0.000 0.235 161 R C 2.432 178.599 176.300 -0.221 0.000 1.131 161 R CA 0.615 56.531 56.100 -0.308 0.000 0.960 161 R CB -0.949 28.962 30.300 -0.649 0.000 0.856 161 R HN 0.217 nan 8.270 nan 0.000 0.436 162 V N 1.213 120.992 119.914 -0.225 0.000 2.307 162 V HA -0.188 3.932 4.120 0.000 0.000 0.245 162 V C 2.524 178.542 176.094 -0.125 0.000 1.045 162 V CA 1.815 63.969 62.300 -0.244 0.000 1.024 162 V CB -0.900 30.608 31.823 -0.526 0.000 0.651 162 V HN 0.313 nan 8.190 nan 0.000 0.449 163 A N 0.525 123.286 122.820 -0.098 0.000 1.933 163 A HA -0.080 4.240 4.320 0.000 0.000 0.218 163 A C 2.286 179.829 177.584 -0.068 0.000 1.175 163 A CA 1.819 53.814 52.037 -0.071 0.000 0.628 163 A CB -0.999 17.957 19.000 -0.073 0.000 0.814 163 A HN 0.560 nan 8.150 nan 0.000 0.444 164 G N -1.395 107.357 108.800 -0.079 0.000 2.744 164 G HA2 0.223 4.183 3.960 0.000 0.000 0.211 164 G HA3 0.223 4.183 3.960 0.000 0.000 0.211 164 G C 0.521 175.398 174.900 -0.039 0.000 1.143 164 G CA 0.823 45.881 45.100 -0.071 0.000 0.788 164 G HN 0.382 nan 8.290 nan 0.000 0.534 165 T N 2.740 117.284 114.554 -0.017 0.000 2.771 165 T HA 0.415 4.765 4.350 0.000 0.000 0.291 165 T C -2.462 172.253 174.700 0.025 0.000 0.954 165 T CA -0.993 61.133 62.100 0.042 0.000 1.045 165 T CB 1.917 70.848 68.868 0.105 0.000 0.917 165 T HN -0.101 nan 8.240 nan 0.000 0.484 166 P HA 0.140 nan 4.420 nan 0.000 0.265 166 P C 0.595 177.857 177.300 -0.063 0.000 1.193 166 P CA -0.142 62.912 63.100 -0.077 0.000 0.765 166 P CB 0.413 31.991 31.700 -0.203 0.000 0.823 167 A N 5.149 127.941 122.820 -0.048 0.000 1.927 167 A HA -0.292 4.028 4.320 0.000 0.000 0.220 167 A C 1.802 179.385 177.584 -0.002 0.000 1.185 167 A CA 2.300 54.333 52.037 -0.007 0.000 0.639 167 A CB -1.073 17.923 19.000 -0.007 0.000 0.820 167 A HN 0.707 nan 8.150 nan 0.000 0.451 168 K N -1.979 118.374 120.400 -0.078 0.000 2.283 168 K HA -0.123 4.197 4.320 0.000 0.000 0.202 168 K C 1.108 177.778 176.600 0.117 0.000 1.048 168 K CA 1.497 57.764 56.287 -0.032 0.000 0.948 168 K CB -0.293 32.151 32.500 -0.093 0.000 0.742 168 K HN 0.536 nan 8.250 nan 0.000 0.458 169 H N 0.570 119.666 119.070 0.043 0.000 2.551 169 H HA 0.263 4.819 4.556 0.000 0.000 0.271 169 H C -0.001 175.372 175.328 0.074 0.000 0.984 169 H CA -0.323 55.754 56.048 0.049 0.000 1.164 169 H CB 0.136 29.929 29.762 0.051 0.000 1.437 169 H HN 0.080 nan 8.280 nan 0.000 0.550 170 R N 0.418 121.038 120.500 0.200 0.000 2.582 170 R HA 0.320 4.660 4.340 0.000 0.000 0.271 170 R C 0.934 177.308 176.300 0.123 0.000 1.078 170 R CA -0.036 56.205 56.100 0.234 0.000 1.127 170 R CB 0.673 31.139 30.300 0.276 0.000 1.038 170 R HN 0.224 nan 8.270 nan 0.000 0.500 171 G N -0.417 108.387 108.800 0.007 0.000 2.667 171 G HA2 0.045 4.005 3.960 0.000 0.000 0.250 171 G HA3 0.045 4.005 3.960 0.000 0.000 0.250 171 G C 0.603 175.323 174.900 -0.300 0.000 1.212 171 G CA -0.307 44.609 45.100 -0.307 0.000 0.874 171 G HN 0.691 nan 8.290 nan 0.000 0.561 172 T N -2.624 111.783 114.554 -0.245 0.000 3.092 172 T HA 0.207 4.557 4.350 0.000 0.000 0.258 172 T C 0.553 175.179 174.700 -0.122 0.000 1.031 172 T CA -0.273 61.752 62.100 -0.125 0.000 0.925 172 T CB 0.110 68.938 68.868 -0.067 0.000 1.036 172 T HN 0.411 nan 8.240 nan 0.000 0.544 173 N N 0.626 119.187 118.700 -0.232 0.000 2.700 173 N HA 0.211 4.951 4.740 0.000 0.000 0.242 173 N C -1.894 173.572 175.510 -0.073 0.000 1.541 173 N CA -0.562 52.426 53.050 -0.104 0.000 0.764 173 N CB 0.035 38.483 38.487 -0.066 0.000 1.319 173 N HN 0.205 nan 8.380 nan 0.000 0.518 174 Y N 0.495 120.872 120.300 0.128 0.000 2.359 174 Y HA 0.450 5.000 4.550 0.000 0.000 0.334 174 Y C 0.867 176.852 175.900 0.141 0.000 1.058 174 Y CA -0.089 58.138 58.100 0.212 0.000 1.244 174 Y CB 1.288 39.911 38.460 0.272 0.000 1.187 174 Y HN 0.231 nan 8.280 nan 0.000 0.510 175 S N 4.643 120.508 115.700 0.273 0.000 2.572 175 S HA 0.694 5.164 4.470 0.000 0.000 0.274 175 S C -1.281 173.274 174.600 -0.075 0.000 1.150 175 S CA -0.628 57.615 58.200 0.072 0.000 0.944 175 S CB 0.373 63.594 63.200 0.034 0.000 1.071 175 S HN 0.543 nan 8.310 nan 0.000 0.479 176 I N 5.164 125.642 120.570 -0.153 0.000 2.406 176 I HA 0.510 4.680 4.170 0.000 0.000 0.290 176 I C -0.817 175.219 176.117 -0.136 0.000 0.999 176 I CA -0.809 60.346 61.300 -0.242 0.000 1.124 176 I CB 1.661 39.454 38.000 -0.345 0.000 1.289 176 I HN 0.491 nan 8.210 nan 0.000 0.441 177 I N 5.591 126.091 120.570 -0.117 0.000 2.406 177 I HA 0.348 4.518 4.170 0.000 0.000 0.290 177 I C -0.533 175.545 176.117 -0.065 0.000 0.999 177 I CA -0.656 60.600 61.300 -0.074 0.000 1.124 177 I CB 1.503 39.468 38.000 -0.057 0.000 1.289 177 I HN 0.504 nan 8.210 nan 0.000 0.441 178 N N 6.884 125.553 118.700 -0.051 0.000 2.419 178 N HA 0.380 5.120 4.740 0.000 0.000 0.277 178 N C -0.401 175.091 175.510 -0.030 0.000 1.006 178 N CA -0.655 52.369 53.050 -0.043 0.000 0.923 178 N CB 1.873 40.335 38.487 -0.042 0.000 1.140 178 N HN 0.353 nan 8.380 nan 0.000 0.488 179 M N 2.634 122.220 119.600 -0.024 0.000 2.156 179 M HA 0.158 4.638 4.480 0.000 0.000 0.345 179 M C 0.620 176.906 176.300 -0.023 0.000 1.398 179 M CA -0.471 54.821 55.300 -0.015 0.000 1.148 179 M CB -0.157 32.441 32.600 -0.004 0.000 1.663 179 M HN 0.324 nan 8.290 nan 0.000 0.464 180 V N 0.113 120.012 119.914 -0.024 0.000 3.842 180 V HA 0.720 4.840 4.120 0.000 0.000 0.281 180 V C -0.367 175.713 176.094 -0.023 0.000 1.228 180 V CA -0.683 61.594 62.300 -0.039 0.000 0.897 180 V CB 1.653 33.452 31.823 -0.041 0.000 1.257 180 V HN 0.683 nan 8.190 nan 0.000 0.451 181 D N -1.228 119.156 120.400 -0.026 0.000 2.686 181 D HA 0.628 5.268 4.640 0.000 0.000 0.249 181 D C 0.507 176.806 176.300 -0.003 0.000 1.260 181 D CA 0.085 54.087 54.000 0.004 0.000 0.910 181 D CB 2.017 42.841 40.800 0.040 0.000 1.323 181 D HN 0.837 nan 8.370 nan 0.000 0.561 182 A N 3.899 126.721 122.820 0.004 0.000 2.070 182 A HA -0.109 4.211 4.320 0.000 0.000 0.220 182 A C 1.604 179.174 177.584 -0.022 0.000 1.159 182 A CA 1.034 53.069 52.037 -0.003 0.000 0.656 182 A CB -0.157 18.851 19.000 0.012 0.000 0.800 182 A HN 0.569 nan 8.150 nan 0.000 0.453 183 M N 0.109 119.697 119.600 -0.019 0.000 2.428 183 M HA 0.021 4.501 4.480 0.000 0.000 0.239 183 M C 1.757 178.039 176.300 -0.029 0.000 1.121 183 M CA 1.288 56.552 55.300 -0.060 0.000 1.019 183 M CB -1.349 31.206 32.600 -0.075 0.000 1.485 183 M HN 0.566 nan 8.290 nan 0.000 0.484 184 T N -1.301 113.253 114.554 0.001 0.000 2.929 184 T HA -0.086 4.264 4.350 0.000 0.000 0.271 184 T C 1.474 176.171 174.700 -0.006 0.000 1.085 184 T CA 1.224 63.333 62.100 0.014 0.000 1.125 184 T CB -0.378 68.482 68.868 -0.013 0.000 0.874 184 T HN 0.209 nan 8.240 nan 0.000 0.494 185 N N 1.639 120.324 118.700 -0.024 0.000 2.512 185 N HA 0.038 4.778 4.740 0.000 0.000 0.183 185 N C 0.432 175.923 175.510 -0.031 0.000 1.073 185 N CA 0.509 53.544 53.050 -0.026 0.000 0.911 185 N CB -0.061 38.408 38.487 -0.030 0.000 0.964 185 N HN 0.629 nan 8.380 nan 0.000 0.447 186 Q N 0.274 120.047 119.800 -0.044 0.000 2.849 186 Q HA 0.314 4.654 4.340 0.000 0.000 0.289 186 Q C -2.525 173.457 176.000 -0.030 0.000 1.012 186 Q CA -1.626 54.144 55.803 -0.056 0.000 0.899 186 Q CB 1.427 30.096 28.738 -0.115 0.000 1.235 186 Q HN 0.072 nan 8.270 nan 0.000 0.457 187 P HA -0.102 nan 4.420 nan 0.000 0.265 187 P C -0.768 176.566 177.300 0.056 0.000 1.187 187 P CA -0.370 62.758 63.100 0.046 0.000 0.766 187 P CB 0.521 32.255 31.700 0.057 0.000 0.820 188 L N 4.387 125.660 121.223 0.084 0.000 2.367 188 L HA 0.171 4.511 4.340 0.000 0.000 0.275 188 L C -0.277 176.701 176.870 0.180 0.000 1.129 188 L CA -0.560 54.328 54.840 0.081 0.000 0.839 188 L CB -0.150 41.877 42.059 -0.053 0.000 1.133 188 L HN 0.206 nan 8.230 nan 0.000 0.453 189 L N 6.417 127.733 121.223 0.155 0.000 2.615 189 L HA 0.346 4.686 4.340 0.000 0.000 0.271 189 L C 1.152 178.138 176.870 0.194 0.000 1.183 189 L CA 1.577 56.504 54.840 0.144 0.000 0.933 189 L CB 0.081 42.196 42.059 0.094 0.000 1.199 189 L HN 0.898 nan 8.230 nan 0.000 0.487 190 G N 3.405 112.272 108.800 0.111 0.000 2.159 190 G HA2 -0.321 3.639 3.960 0.000 0.000 0.227 190 G HA3 -0.321 3.639 3.960 0.000 0.000 0.227 190 G C 0.155 174.951 174.900 -0.174 0.000 0.986 190 G CA 0.252 45.333 45.100 -0.032 0.000 0.651 190 G HN 0.584 nan 8.290 nan 0.000 0.523 191 Y N 1.276 121.556 120.300 -0.033 0.000 2.774 191 Y HA 0.354 4.904 4.550 -0.000 0.000 0.305 191 Y C 2.229 178.141 175.900 0.021 0.000 1.067 191 Y CA 0.426 58.498 58.100 -0.046 0.000 1.304 191 Y CB 0.164 38.585 38.460 -0.064 0.000 1.209 191 Y HN 0.170 nan 8.280 nan 0.000 0.543 192 T N 0.391 114.993 114.554 0.081 0.000 2.624 192 T HA -0.208 4.142 4.350 0.000 0.000 0.268 192 T C 2.015 176.719 174.700 0.006 0.000 1.041 192 T CA 1.712 63.844 62.100 0.053 0.000 1.159 192 T CB -0.026 68.861 68.868 0.031 0.000 0.863 192 T HN 0.290 nan 8.240 nan 0.000 0.434 193 I N 0.207 120.746 120.570 -0.051 0.000 2.226 193 I HA -0.128 4.042 4.170 0.000 0.000 0.245 193 I C 2.209 178.120 176.117 -0.343 0.000 1.100 193 I CA 1.416 62.582 61.300 -0.223 0.000 1.374 193 I CB -1.236 36.636 38.000 -0.213 0.000 1.057 193 I HN 0.319 nan 8.210 nan 0.000 0.413 194 Y N 2.250 122.406 120.300 -0.240 0.000 2.145 194 Y HA -0.277 4.273 4.550 0.000 0.000 0.286 194 Y C 2.751 178.589 175.900 -0.104 0.000 1.145 194 Y CA 2.455 60.460 58.100 -0.157 0.000 1.148 194 Y CB -0.639 37.844 38.460 0.039 0.000 0.981 194 Y HN 0.062 nan 8.280 nan 0.000 0.507 195 T N 1.261 115.815 114.554 -0.001 0.000 2.720 195 T HA -0.240 4.110 4.350 0.000 0.000 0.268 195 T C 1.908 176.520 174.700 -0.147 0.000 1.037 195 T CA 2.072 64.133 62.100 -0.066 0.000 1.144 195 T CB -0.327 68.595 68.868 0.090 0.000 0.864 195 T HN 0.390 nan 8.240 nan 0.000 0.444 196 M N 0.756 120.282 119.600 -0.124 0.000 2.117 196 M HA -0.047 4.433 4.480 0.000 0.000 0.262 196 M C 2.823 179.077 176.300 -0.076 0.000 1.065 196 M CA 1.585 56.855 55.300 -0.049 0.000 1.114 196 M CB -0.442 32.199 32.600 0.068 0.000 1.361 196 M HN 0.305 nan 8.290 nan 0.000 0.408 197 A N 0.204 122.813 122.820 -0.352 0.000 1.933 197 A HA -0.149 4.171 4.320 0.000 0.000 0.218 197 A C 2.132 179.595 177.584 -0.200 0.000 1.175 197 A CA 1.450 53.316 52.037 -0.284 0.000 0.628 197 A CB -0.393 18.278 19.000 -0.548 0.000 0.814 197 A HN 0.255 nan 8.150 nan 0.000 0.444 198 K N -0.387 119.810 120.400 -0.338 0.000 2.097 198 K HA -0.073 4.247 4.320 0.000 0.000 0.205 198 K C 2.099 178.611 176.600 -0.145 0.000 1.050 198 K CA 1.200 57.317 56.287 -0.284 0.000 0.938 198 K CB -1.077 31.174 32.500 -0.415 0.000 0.718 198 K HN 0.467 nan 8.250 nan 0.000 0.442 199 G N 1.216 109.949 108.800 -0.111 0.000 2.418 199 G HA2 -0.244 3.716 3.960 0.000 0.000 0.217 199 G HA3 -0.244 3.716 3.960 0.000 0.000 0.217 199 G C 1.717 176.598 174.900 -0.031 0.000 1.158 199 G CA 1.228 46.296 45.100 -0.054 0.000 0.771 199 G HN 0.370 nan 8.290 nan 0.000 0.545 200 A N 0.417 123.234 122.820 -0.005 0.000 1.908 200 A HA 0.019 4.339 4.320 0.000 0.000 0.218 200 A C 2.354 179.926 177.584 -0.020 0.000 1.181 200 A CA 1.705 53.745 52.037 0.006 0.000 0.627 200 A CB -0.479 18.565 19.000 0.073 0.000 0.818 200 A HN 0.422 nan 8.150 nan 0.000 0.445 201 L N 0.085 121.288 121.223 -0.033 0.000 2.131 201 L HA -0.145 4.195 4.340 0.000 0.000 0.210 201 L C 2.148 178.997 176.870 -0.035 0.000 1.092 201 L CA 2.252 57.070 54.840 -0.037 0.000 0.759 201 L CB -0.608 41.417 42.059 -0.057 0.000 0.903 201 L HN 0.530 nan 8.230 nan 0.000 0.435 202 E N -0.939 119.237 120.200 -0.040 0.000 2.077 202 E HA -0.157 4.193 4.350 0.000 0.000 0.193 202 E C 2.088 178.673 176.600 -0.025 0.000 0.989 202 E CA 0.978 57.359 56.400 -0.032 0.000 0.800 202 E CB -0.498 29.182 29.700 -0.034 0.000 0.746 202 E HN 0.647 nan 8.360 nan 0.000 0.452 203 G N 1.295 110.080 108.800 -0.025 0.000 2.422 203 G HA2 -0.242 3.718 3.960 0.000 0.000 0.218 203 G HA3 -0.242 3.718 3.960 0.000 0.000 0.218 203 G C 1.546 176.437 174.900 -0.016 0.000 1.146 203 G CA 0.499 45.585 45.100 -0.023 0.000 0.769 203 G HN 0.147 nan 8.290 nan 0.000 0.547 204 L N 1.095 122.310 121.223 -0.013 0.000 2.046 204 L HA 0.007 4.347 4.340 0.000 0.000 0.208 204 L C 2.826 179.698 176.870 0.003 0.000 1.077 204 L CA 2.538 57.384 54.840 0.009 0.000 0.747 204 L CB -1.070 41.002 42.059 0.022 0.000 0.896 204 L HN 0.165 nan 8.230 nan 0.000 0.432 205 T N -0.140 114.407 114.554 -0.012 0.000 2.684 205 T HA -0.210 4.140 4.350 0.000 0.000 0.267 205 T C 2.009 176.700 174.700 -0.015 0.000 1.036 205 T CA 1.939 64.027 62.100 -0.019 0.000 1.148 205 T CB -0.216 68.638 68.868 -0.023 0.000 0.863 205 T HN 0.385 nan 8.240 nan 0.000 0.436 206 R N 0.466 120.959 120.500 -0.013 0.000 2.073 206 R HA 0.040 4.380 4.340 0.000 0.000 0.229 206 R C 2.959 179.255 176.300 -0.006 0.000 1.120 206 R CA 1.257 57.350 56.100 -0.012 0.000 0.967 206 R CB -0.449 29.844 30.300 -0.013 0.000 0.862 206 R HN 0.247 nan 8.270 nan 0.000 0.436 207 S N 0.449 116.149 115.700 -0.000 0.000 2.371 207 S HA -0.075 4.395 4.470 0.000 0.000 0.224 207 S C 2.032 176.643 174.600 0.019 0.000 1.029 207 S CA 1.114 59.320 58.200 0.010 0.000 0.978 207 S CB -0.056 63.153 63.200 0.015 0.000 0.833 207 S HN 0.421 nan 8.310 nan 0.000 0.466 208 A N 1.353 124.185 122.820 0.020 0.000 1.898 208 A HA 0.219 4.539 4.320 0.000 0.000 0.216 208 A C 2.427 180.014 177.584 0.004 0.000 1.181 208 A CA 1.766 53.813 52.037 0.017 0.000 0.620 208 A CB -1.324 17.680 19.000 0.006 0.000 0.819 208 A HN 0.704 nan 8.150 nan 0.000 0.442 209 A N -0.470 122.346 122.820 -0.007 0.000 1.908 209 A HA -0.088 4.232 4.320 0.000 0.000 0.218 209 A C 2.167 179.744 177.584 -0.012 0.000 1.181 209 A CA 1.818 53.847 52.037 -0.015 0.000 0.627 209 A CB -0.609 18.377 19.000 -0.024 0.000 0.818 209 A HN 0.654 nan 8.150 nan 0.000 0.445 210 L N -0.437 120.781 121.223 -0.007 0.000 2.027 210 L HA -0.080 4.261 4.340 0.000 0.000 0.206 210 L C 2.312 179.184 176.870 0.003 0.000 1.074 210 L CA 2.526 57.363 54.840 -0.006 0.000 0.745 210 L CB -0.451 41.606 42.059 -0.004 0.000 0.898 210 L HN 0.558 nan 8.230 nan 0.000 0.433 211 E N -0.828 119.380 120.200 0.013 0.000 2.152 211 E HA -0.139 4.211 4.350 0.000 0.000 0.192 211 E C 1.974 178.588 176.600 0.024 0.000 0.983 211 E CA 0.843 57.256 56.400 0.022 0.000 0.818 211 E CB -0.007 29.713 29.700 0.034 0.000 0.758 211 E HN 0.552 nan 8.360 nan 0.000 0.467 212 L N -0.277 120.960 121.223 0.023 0.000 2.567 212 L HA 0.204 4.544 4.340 0.000 0.000 0.225 212 L C 2.289 179.174 176.870 0.026 0.000 1.119 212 L CA 0.200 55.057 54.840 0.029 0.000 0.871 212 L CB -0.011 42.071 42.059 0.037 0.000 1.036 212 L HN 0.110 nan 8.230 nan 0.000 0.459 213 A N 1.495 124.323 122.820 0.013 0.000 1.917 213 A HA -0.142 4.178 4.320 0.000 0.000 0.219 213 A C -0.008 177.587 177.584 0.018 0.000 1.182 213 A CA 1.677 53.718 52.037 0.007 0.000 0.633 213 A CB -1.632 17.360 19.000 -0.013 0.000 0.819 213 A HN 0.280 nan 8.150 nan 0.000 0.448 214 P HA -0.105 nan 4.420 nan 0.000 0.218 214 P C 0.960 178.277 177.300 0.030 0.000 1.148 214 P CA 0.842 63.954 63.100 0.021 0.000 0.822 214 P CB -0.089 31.620 31.700 0.015 0.000 0.784 215 L N -1.179 120.063 121.223 0.031 0.000 2.611 215 L HA 0.106 4.446 4.340 0.000 0.000 0.229 215 L C 0.451 177.371 176.870 0.082 0.000 1.137 215 L CA 0.207 55.068 54.840 0.035 0.000 0.901 215 L CB -0.757 41.299 42.059 -0.005 0.000 1.098 215 L HN 0.019 nan 8.230 nan 0.000 0.456 216 Q N -0.081 119.769 119.800 0.084 0.000 2.481 216 Q HA -0.210 4.130 4.340 0.000 0.000 0.272 216 Q C -0.138 175.964 176.000 0.170 0.000 1.157 216 Q CA 0.683 56.555 55.803 0.116 0.000 0.935 216 Q CB -1.814 27.006 28.738 0.137 0.000 1.338 216 Q HN 0.512 nan 8.270 nan 0.000 0.494 217 I N 1.534 122.184 120.570 0.133 0.000 2.304 217 I HA 0.215 4.385 4.170 0.000 0.000 0.291 217 I C 0.663 176.831 176.117 0.084 0.000 1.018 217 I CA -0.241 61.158 61.300 0.165 0.000 1.260 217 I CB 0.791 38.877 38.000 0.143 0.000 1.390 217 I HN 0.013 nan 8.210 nan 0.000 0.475 218 R N 5.264 125.810 120.500 0.077 0.000 2.410 218 R HA 0.629 4.969 4.340 0.000 0.000 0.288 218 R C -1.032 175.258 176.300 -0.016 0.000 1.051 218 R CA -0.691 55.418 56.100 0.016 0.000 1.021 218 R CB 1.575 31.880 30.300 0.008 0.000 1.032 218 R HN 0.339 nan 8.270 nan 0.000 0.481 219 V N 3.395 123.290 119.914 -0.032 0.000 2.447 219 V HA 0.335 4.455 4.120 0.000 0.000 0.292 219 V C -0.516 175.555 176.094 -0.039 0.000 1.021 219 V CA -0.932 61.338 62.300 -0.050 0.000 0.850 219 V CB 1.327 33.120 31.823 -0.050 0.000 1.005 219 V HN 0.784 nan 8.190 nan 0.000 0.426 220 N N 2.209 120.885 118.700 -0.040 0.000 2.577 220 N HA 0.758 5.498 4.740 0.000 0.000 0.285 220 N C -0.262 175.232 175.510 -0.025 0.000 1.309 220 N CA -0.398 52.637 53.050 -0.025 0.000 0.798 220 N CB 2.887 41.366 38.487 -0.012 0.000 1.463 220 N HN 0.781 nan 8.380 nan 0.000 0.518 221 G N -0.510 108.282 108.800 -0.013 0.000 2.524 221 G HA2 0.588 4.548 3.960 0.000 0.000 0.310 221 G HA3 0.588 4.548 3.960 0.000 0.000 0.310 221 G C -1.269 173.630 174.900 -0.001 0.000 1.279 221 G CA -0.339 44.753 45.100 -0.014 0.000 0.974 221 G HN 0.252 nan 8.290 nan 0.000 0.484 222 V N 0.619 120.532 119.914 -0.002 0.000 2.483 222 V HA 0.737 4.857 4.120 0.000 0.000 0.297 222 V C 0.428 176.523 176.094 0.003 0.000 1.027 222 V CA -0.499 61.806 62.300 0.009 0.000 0.855 222 V CB 1.794 33.626 31.823 0.015 0.000 0.995 222 V HN 1.031 nan 8.190 nan 0.000 0.424 223 G N 5.918 114.721 108.800 0.006 0.000 2.671 223 G HA2 0.667 4.627 3.960 0.000 0.000 0.318 223 G HA3 0.667 4.627 3.960 0.000 0.000 0.318 223 G C -2.970 171.936 174.900 0.010 0.000 1.250 223 G CA -1.462 43.640 45.100 0.003 0.000 1.028 223 G HN 0.482 nan 8.290 nan 0.000 0.501 224 P HA 0.242 nan 4.420 nan 0.000 0.274 224 P C 0.874 178.189 177.300 0.024 0.000 1.246 224 P CA -0.030 63.077 63.100 0.012 0.000 0.795 224 P CB 1.756 33.453 31.700 -0.004 0.000 1.006 225 G N 0.381 109.208 108.800 0.046 0.000 2.598 225 G HA2 0.292 4.252 3.960 0.000 0.000 0.225 225 G HA3 0.292 4.252 3.960 0.000 0.000 0.225 225 G C -0.553 174.393 174.900 0.076 0.000 1.631 225 G CA -0.111 45.053 45.100 0.107 0.000 0.821 225 G HN 0.363 nan 8.290 nan 0.000 0.610 226 L N 1.822 123.067 121.223 0.036 0.000 2.342 226 L HA 0.583 4.923 4.340 0.000 0.000 0.276 226 L C -0.987 175.862 176.870 -0.035 0.000 0.997 226 L CA -0.356 54.466 54.840 -0.030 0.000 0.838 226 L CB 2.233 44.236 42.059 -0.094 0.000 1.224 226 L HN 0.088 nan 8.230 nan 0.000 0.416 227 S N 1.219 116.893 115.700 -0.043 0.000 2.538 227 S HA 0.368 4.838 4.470 0.000 0.000 0.288 227 S C 0.137 174.714 174.600 -0.038 0.000 1.108 227 S CA -0.667 57.514 58.200 -0.032 0.000 0.971 227 S CB 2.216 65.401 63.200 -0.025 0.000 1.041 227 S HN 0.654 nan 8.310 nan 0.000 0.483 228 V N 0.402 120.301 119.914 -0.027 0.000 5.637 228 V HA -0.176 3.944 4.120 0.000 0.000 0.246 228 V C -0.339 175.740 176.094 -0.025 0.000 0.678 228 V CA 0.126 62.413 62.300 -0.023 0.000 0.578 228 V CB -2.303 29.511 31.823 -0.016 0.000 0.235 228 V HN 0.609 nan 8.190 nan 0.000 0.609 229 L N 1.778 122.983 121.223 -0.029 0.000 2.513 229 L HA 0.367 4.707 4.340 0.000 0.000 0.272 229 L C 0.853 177.716 176.870 -0.012 0.000 1.187 229 L CA 0.504 55.329 54.840 -0.026 0.000 0.895 229 L CB 1.033 43.074 42.059 -0.030 0.000 1.147 229 L HN 0.485 nan 8.230 nan 0.000 0.483 243 S N 1.358 117.010 115.700 -0.081 0.000 2.603 243 S HA 0.052 4.522 4.470 0.000 0.000 0.229 243 S C 1.110 175.670 174.600 -0.067 0.000 0.972 243 S CA 0.418 58.584 58.200 -0.057 0.000 0.935 243 S CB 0.165 63.347 63.200 -0.029 0.000 0.769 243 S HN 0.182 nan 8.310 nan 0.000 0.536 244 K N 1.099 121.428 120.400 -0.119 0.000 2.361 244 K HA 0.259 4.579 4.320 0.000 0.000 0.196 244 K C 0.192 176.702 176.600 -0.149 0.000 1.039 244 K CA 0.081 56.307 56.287 -0.101 0.000 1.001 244 K CB -0.184 32.277 32.500 -0.066 0.000 0.795 244 K HN 0.330 nan 8.250 nan 0.000 0.495 245 V N 4.253 124.013 119.914 -0.255 0.000 2.446 245 V HA 0.007 4.127 4.120 0.000 0.000 0.276 245 V C -1.478 174.566 176.094 -0.084 0.000 1.030 245 V CA -0.829 61.351 62.300 -0.200 0.000 1.033 245 V CB 0.872 32.569 31.823 -0.209 0.000 0.993 245 V HN 0.022 nan 8.190 nan 0.000 0.477 246 P HA -0.112 nan 4.420 nan 0.000 0.215 246 P C 0.412 177.642 177.300 -0.117 0.000 1.157 246 P CA 0.676 63.745 63.100 -0.051 0.000 0.868 246 P CB 0.183 31.866 31.700 -0.029 0.000 0.788 247 L N -0.276 120.827 121.223 -0.200 0.000 2.315 247 L HA 0.149 4.489 4.340 0.000 0.000 0.283 247 L C -0.068 176.547 176.870 -0.425 0.000 1.089 247 L CA -0.133 54.433 54.840 -0.457 0.000 0.833 247 L CB -1.023 40.654 42.059 -0.636 0.000 1.170 247 L HN 0.146 nan 8.230 nan 0.000 0.442 248 Y N 2.055 122.341 120.300 -0.022 0.000 4.779 248 Y HA -0.367 4.183 4.550 0.000 0.000 0.284 248 Y C 1.149 177.027 175.900 -0.036 0.000 0.973 248 Y CA 0.648 58.732 58.100 -0.027 0.000 1.792 248 Y CB -2.303 36.140 38.460 -0.028 0.000 1.120 248 Y HN 0.717 nan 8.280 nan 0.000 0.450 249 Q N -0.514 119.317 119.800 0.053 0.000 2.468 249 Q HA -0.218 4.122 4.340 0.000 0.000 0.289 249 Q C 0.241 176.242 176.000 0.002 0.000 1.299 249 Q CA 1.735 57.540 55.803 0.003 0.000 0.838 249 Q CB -1.182 27.560 28.738 0.006 0.000 1.195 249 Q HN 0.849 nan 8.270 nan 0.000 0.456 250 R N -1.319 119.189 120.500 0.014 0.000 2.716 250 R HA 0.603 4.943 4.340 0.000 0.000 0.271 250 R C -1.377 174.913 176.300 -0.016 0.000 1.028 250 R CA -0.886 55.213 56.100 -0.002 0.000 0.883 250 R CB 1.034 31.348 30.300 0.025 0.000 1.250 250 R HN 0.004 nan 8.270 nan 0.000 0.465 251 D N 1.112 121.489 120.400 -0.038 0.000 2.360 251 D HA 0.086 4.726 4.640 0.000 0.000 0.242 251 D C -0.130 176.170 176.300 0.000 0.000 1.184 251 D CA -0.316 53.661 54.000 -0.038 0.000 0.930 251 D CB 1.101 41.872 40.800 -0.048 0.000 1.161 251 D HN 0.613 nan 8.370 nan 0.000 0.447 252 S N -0.323 115.380 115.700 0.006 0.000 2.645 252 S HA 0.398 4.868 4.470 0.000 0.000 0.266 252 S C 0.319 174.919 174.600 0.001 0.000 1.258 252 S CA -0.646 57.566 58.200 0.021 0.000 0.990 252 S CB 0.808 64.027 63.200 0.031 0.000 0.967 252 S HN 0.687 nan 8.310 nan 0.000 0.556 253 S N 0.775 116.475 115.700 -0.000 0.000 2.669 253 S HA 0.626 5.096 4.470 0.000 0.000 0.270 253 S C 1.319 175.918 174.600 -0.002 0.000 1.225 253 S CA -0.438 57.757 58.200 -0.008 0.000 0.991 253 S CB 0.673 63.864 63.200 -0.016 0.000 0.987 253 S HN 1.324 nan 8.310 nan 0.000 0.552 254 A N 1.325 124.144 122.820 -0.003 0.000 1.933 254 A HA 0.176 4.496 4.320 0.000 0.000 0.218 254 A C 2.354 179.942 177.584 0.007 0.000 1.175 254 A CA 1.694 53.732 52.037 0.002 0.000 0.628 254 A CB -1.652 17.349 19.000 0.002 0.000 0.814 254 A HN 1.340 nan 8.150 nan 0.000 0.444 255 A N -0.169 122.654 122.820 0.006 0.000 1.933 255 A HA -0.157 4.163 4.320 0.000 0.000 0.218 255 A C 1.839 179.432 177.584 0.015 0.000 1.175 255 A CA 1.563 53.606 52.037 0.010 0.000 0.628 255 A CB -0.521 18.483 19.000 0.006 0.000 0.814 255 A HN 0.624 nan 8.150 nan 0.000 0.444 256 E N -0.581 119.627 120.200 0.013 0.000 2.267 256 E HA -0.108 4.242 4.350 0.000 0.000 0.197 256 E C 1.722 178.337 176.600 0.027 0.000 0.998 256 E CA 1.159 57.572 56.400 0.022 0.000 0.830 256 E CB -0.093 29.625 29.700 0.030 0.000 0.751 256 E HN 0.482 nan 8.360 nan 0.000 0.491 257 V N 0.215 120.142 119.914 0.022 0.000 2.521 257 V HA -0.165 3.955 4.120 0.000 0.000 0.239 257 V C 2.362 178.472 176.094 0.026 0.000 1.053 257 V CA 1.406 63.719 62.300 0.023 0.000 1.073 257 V CB -0.117 31.715 31.823 0.015 0.000 0.746 257 V HN 0.321 nan 8.190 nan 0.000 0.476 258 S N 0.302 116.015 115.700 0.022 0.000 2.383 258 S HA -0.290 4.180 4.470 0.000 0.000 0.229 258 S C 1.603 176.225 174.600 0.036 0.000 1.030 258 S CA 1.870 60.084 58.200 0.023 0.000 1.002 258 S CB -0.655 62.555 63.200 0.018 0.000 0.829 258 S HN 0.557 nan 8.310 nan 0.000 0.467 259 D N 1.331 121.756 120.400 0.041 0.000 2.182 259 D HA -0.041 4.599 4.640 0.000 0.000 0.201 259 D C 2.023 178.379 176.300 0.093 0.000 0.986 259 D CA 1.006 55.042 54.000 0.059 0.000 0.847 259 D CB -0.410 40.416 40.800 0.043 0.000 0.942 259 D HN 0.399 nan 8.370 nan 0.000 0.467 260 V N 0.366 120.328 119.914 0.079 0.000 2.379 260 V HA -0.174 3.946 4.120 0.000 0.000 0.245 260 V C 2.646 178.823 176.094 0.138 0.000 1.044 260 V CA 0.833 63.201 62.300 0.113 0.000 1.036 260 V CB -0.377 31.489 31.823 0.072 0.000 0.664 260 V HN 0.053 nan 8.190 nan 0.000 0.453 261 V N -0.122 119.836 119.914 0.075 0.000 2.295 261 V HA -0.255 3.865 4.120 0.000 0.000 0.246 261 V C 2.297 178.407 176.094 0.026 0.000 1.049 261 V CA 2.029 64.352 62.300 0.037 0.000 1.024 261 V CB -0.568 31.258 31.823 0.005 0.000 0.648 261 V HN 0.397 nan 8.190 nan 0.000 0.447 262 I N -0.659 119.937 120.570 0.043 0.000 2.226 262 I HA -0.215 3.955 4.170 0.000 0.000 0.245 262 I C 2.161 178.321 176.117 0.071 0.000 1.100 262 I CA 1.555 62.876 61.300 0.034 0.000 1.374 262 I CB -0.669 37.364 38.000 0.055 0.000 1.057 262 I HN 0.339 nan 8.210 nan 0.000 0.413 263 F N 0.818 120.776 119.950 0.013 0.000 2.126 263 F HA -0.215 4.312 4.527 -0.000 0.000 0.299 263 F C 2.181 177.996 175.800 0.025 0.000 1.096 263 F CA 1.683 59.696 58.000 0.023 0.000 1.255 263 F CB -0.431 38.581 39.000 0.021 0.000 0.997 263 F HN -0.052 nan 8.300 nan 0.000 0.479 264 L N -0.743 120.425 121.223 -0.092 0.000 2.191 264 L HA -0.267 4.073 4.340 0.000 0.000 0.212 264 L C 2.375 179.134 176.870 -0.184 0.000 1.103 264 L CA 1.005 55.743 54.840 -0.170 0.000 0.769 264 L CB -0.878 41.181 42.059 -0.000 0.000 0.908 264 L HN 0.285 nan 8.230 nan 0.000 0.438 265 C N -0.719 118.506 119.300 -0.126 0.000 2.514 265 C HA 0.012 4.472 4.460 0.000 0.000 0.271 265 C C 1.897 176.852 174.990 -0.058 0.000 1.399 265 C CA -0.128 58.845 59.018 -0.075 0.000 1.765 265 C CB -1.003 26.688 27.740 -0.082 0.000 1.893 265 C HN 0.568 nan 8.230 nan 0.000 0.531 266 S N 1.404 117.015 115.700 -0.149 0.000 2.585 266 S HA 0.132 4.602 4.470 0.000 0.000 0.273 266 S C 1.139 175.647 174.600 -0.155 0.000 1.339 266 S CA 0.361 58.485 58.200 -0.126 0.000 1.028 266 S CB 0.837 63.951 63.200 -0.142 0.000 0.906 266 S HN 0.583 nan 8.310 nan 0.000 0.528 267 S N 1.585 117.236 115.700 -0.081 0.000 2.507 267 S HA -0.057 4.413 4.470 0.000 0.000 0.235 267 S C 1.314 175.875 174.600 -0.065 0.000 0.988 267 S CA 0.426 58.590 58.200 -0.059 0.000 0.944 267 S CB -0.490 62.690 63.200 -0.033 0.000 0.762 267 S HN 0.785 nan 8.310 nan 0.000 0.526 268 K N 1.308 121.648 120.400 -0.099 0.000 2.288 268 K HA 0.172 4.492 4.320 0.000 0.000 0.201 268 K C 1.519 178.055 176.600 -0.107 0.000 1.048 268 K CA 0.929 57.186 56.287 -0.051 0.000 0.956 268 K CB -0.199 32.332 32.500 0.051 0.000 0.746 268 K HN 0.511 nan 8.250 nan 0.000 0.461 269 A N 1.960 124.596 122.820 -0.306 0.000 2.507 269 A HA 0.018 4.338 4.320 0.000 0.000 0.270 269 A C 1.503 179.038 177.584 -0.082 0.000 1.318 269 A CA -0.246 51.629 52.037 -0.271 0.000 0.924 269 A CB -0.269 18.366 19.000 -0.609 0.000 1.061 269 A HN 0.274 nan 8.150 nan 0.000 0.516 270 K N -1.568 118.820 120.400 -0.020 0.000 2.442 270 K HA -0.116 4.204 4.320 0.000 0.000 0.198 270 K C 0.997 177.662 176.600 0.107 0.000 1.042 270 K CA 1.200 57.508 56.287 0.035 0.000 0.958 270 K CB -0.318 32.207 32.500 0.041 0.000 0.766 270 K HN 0.419 nan 8.250 nan 0.000 0.474 271 Y N 1.548 121.846 120.300 -0.002 0.000 2.457 271 Y HA 0.333 4.883 4.550 -0.000 0.000 0.263 271 Y C 0.212 176.122 175.900 0.017 0.000 1.164 271 Y CA -0.817 57.291 58.100 0.013 0.000 1.274 271 Y CB 0.519 38.991 38.460 0.021 0.000 1.097 271 Y HN -0.097 nan 8.280 nan 0.000 0.523 272 I N 0.804 121.403 120.570 0.048 0.000 2.371 272 I HA 0.252 4.422 4.170 0.000 0.000 0.290 272 I C 0.129 176.221 176.117 -0.041 0.000 1.028 272 I CA 0.041 61.348 61.300 0.011 0.000 1.345 272 I CB 1.199 39.231 38.000 0.053 0.000 1.407 272 I HN -0.090 nan 8.210 nan 0.000 0.501 273 T N 3.419 117.936 114.554 -0.061 0.000 3.012 273 T HA 0.499 4.849 4.350 0.000 0.000 0.330 273 T C 0.253 174.926 174.700 -0.045 0.000 1.321 273 T CA 0.264 62.330 62.100 -0.056 0.000 1.067 273 T CB 1.385 70.209 68.868 -0.075 0.000 1.235 273 T HN 0.982 nan 8.240 nan 0.000 0.479 274 G N 2.375 111.155 108.800 -0.032 0.000 2.153 274 G HA2 -0.187 3.773 3.960 0.000 0.000 0.252 274 G HA3 -0.187 3.773 3.960 0.000 0.000 0.252 274 G C 0.203 175.094 174.900 -0.016 0.000 0.994 274 G CA 1.000 46.085 45.100 -0.025 0.000 0.698 274 G HN 1.521 nan 8.290 nan 0.000 0.521 275 T N -2.535 112.013 114.554 -0.009 0.000 2.885 275 T HA 0.601 4.951 4.350 0.000 0.000 0.285 275 T C -0.032 174.671 174.700 0.004 0.000 1.019 275 T CA -0.362 61.739 62.100 0.002 0.000 1.010 275 T CB 2.329 71.206 68.868 0.015 0.000 1.022 275 T HN 0.598 nan 8.240 nan 0.000 0.466 276 C N 3.655 122.957 119.300 0.004 0.000 2.264 276 C HA 0.638 5.098 4.460 0.000 0.000 0.324 276 C C 0.150 175.147 174.990 0.011 0.000 1.267 276 C CA -0.726 58.293 59.018 0.003 0.000 1.618 276 C CB -0.024 27.712 27.740 -0.006 0.000 2.278 276 C HN 0.812 nan 8.230 nan 0.000 0.499 277 V N 5.266 125.192 119.914 0.019 0.000 2.364 277 V HA 0.249 4.369 4.120 0.000 0.000 0.272 277 V C 0.266 176.372 176.094 0.019 0.000 1.036 277 V CA -0.427 61.889 62.300 0.026 0.000 0.880 277 V CB 0.765 32.616 31.823 0.046 0.000 0.991 277 V HN 0.764 nan 8.190 nan 0.000 0.460 278 K N 3.475 123.884 120.400 0.015 0.000 2.322 278 K HA 0.476 4.796 4.320 0.000 0.000 0.283 278 K C -0.652 175.959 176.600 0.017 0.000 1.042 278 K CA -0.313 55.982 56.287 0.013 0.000 0.958 278 K CB 1.444 33.949 32.500 0.009 0.000 0.984 278 K HN 0.469 nan 8.250 nan 0.000 0.473 279 V N 4.132 124.059 119.914 0.021 0.000 2.313 279 V HA 0.048 4.168 4.120 0.000 0.000 0.262 279 V C -0.351 175.762 176.094 0.031 0.000 1.011 279 V CA -0.469 61.846 62.300 0.025 0.000 0.858 279 V CB 0.372 32.211 31.823 0.026 0.000 1.104 279 V HN 0.903 nan 8.190 nan 0.000 0.456 280 D N 1.251 121.671 120.400 0.034 0.000 2.539 280 D HA 0.148 4.788 4.640 0.000 0.000 0.232 280 D C 1.350 177.680 176.300 0.050 0.000 1.256 280 D CA 0.377 54.412 54.000 0.058 0.000 0.810 280 D CB 0.661 41.511 40.800 0.083 0.000 1.090 280 D HN 0.585 nan 8.370 nan 0.000 0.519 281 G N 0.667 109.471 108.800 0.006 0.000 2.258 281 G HA2 -0.088 3.872 3.960 0.000 0.000 0.274 281 G HA3 -0.088 3.872 3.960 0.000 0.000 0.274 281 G C 1.258 176.133 174.900 -0.042 0.000 1.021 281 G CA 0.772 45.839 45.100 -0.056 0.000 0.798 281 G HN 1.443 nan 8.290 nan 0.000 0.507 282 G N -1.999 106.804 108.800 0.004 0.000 2.159 282 G HA2 -0.302 3.658 3.960 0.000 0.000 0.256 282 G HA3 -0.302 3.658 3.960 0.000 0.000 0.256 282 G C 0.928 175.886 174.900 0.096 0.000 0.977 282 G CA 1.133 46.245 45.100 0.021 0.000 0.652 282 G HN 1.357 nan 8.290 nan 0.000 0.531 283 Y N 2.587 122.864 120.300 -0.038 0.000 2.165 283 Y HA -0.152 4.398 4.550 0.000 0.000 0.286 283 Y C 2.828 178.716 175.900 -0.021 0.000 1.155 283 Y CA 2.199 60.282 58.100 -0.028 0.000 1.164 283 Y CB -0.605 37.840 38.460 -0.024 0.000 0.978 283 Y HN 0.643 nan 8.280 nan 0.000 0.513 284 S N -0.678 114.997 115.700 -0.041 0.000 2.547 284 S HA -0.098 4.372 4.470 0.000 0.000 0.235 284 S C 1.697 176.250 174.600 -0.079 0.000 0.980 284 S CA 1.027 59.152 58.200 -0.124 0.000 0.941 284 S CB -0.884 62.271 63.200 -0.075 0.000 0.763 284 S HN 0.486 nan 8.310 nan 0.000 0.532 285 L N 2.042 123.247 121.223 -0.030 0.000 2.558 285 L HA 0.144 4.484 4.340 0.000 0.000 0.225 285 L C 1.351 178.212 176.870 -0.015 0.000 1.128 285 L CA 0.284 55.112 54.840 -0.019 0.000 0.868 285 L CB -0.905 41.152 42.059 -0.004 0.000 1.006 285 L HN 0.432 nan 8.230 nan 0.000 0.454 286 T N -0.573 113.970 114.554 -0.019 0.000 2.874 286 T HA 0.541 4.891 4.350 0.000 0.000 0.281 286 T C 0.044 174.724 174.700 -0.034 0.000 0.994 286 T CA -0.767 61.333 62.100 0.001 0.000 1.015 286 T CB 1.604 70.518 68.868 0.077 0.000 1.028 286 T HN 0.313 nan 8.240 nan 0.000 0.523 287 R N 0.111 120.605 120.500 -0.009 0.000 2.808 287 R HA 0.795 5.135 4.340 0.000 0.000 0.272 287 R C -0.285 176.017 176.300 0.004 0.000 0.995 287 R CA -1.289 54.803 56.100 -0.014 0.000 0.917 287 R CB 1.249 31.543 30.300 -0.010 0.000 1.217 287 R HN 0.774 nan 8.270 nan 0.000 0.471 288 A N 0.000 122.821 122.820 0.002 0.000 2.254 288 A HA 0.000 4.320 4.320 0.000 0.000 0.244 288 A CA 0.000 52.046 52.037 0.014 0.000 0.836 288 A CB 0.000 19.007 19.000 0.012 0.000 0.831 288 A HN 0.000 nan 8.150 nan 0.000 0.486