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 2iu6_1_B DATA FIRST_RESID 2 DATA SEQUENCE EFYNSTNEIP EEMLKGIDLT YPQLTYLPET GILYDNTYNE KTVPIISGGG DATA SEQUENCE SGHEPAHVGY VGSGMLAAAV TGPLFIPPKS KNILKAIRQV NSGKGVFVII DATA SEQUENCE KNFEADLKEF NEAIKEARTE GIDVRYIVSH DDISVNAYNF HKRHRGVAGT DATA SEQUENCE ILLHKILGAF AKEGGSIDEI EQLALSLSPE IYTLGVALAP VXXXXXXXXX DATA SEQUENCE XXXXDEVSFG IGIHGEPGYR VEKFEGSERI AIELVNKLKA EINWQKKANK DATA SEQUENCE NYILLVNGLG STTLMELYSF QYDVMRLLEL EGLSVKFCKV GNLMTSCDMS DATA SEQUENCE GISLTLCSVK DPKWLDYLNV PTGAFAWLEH HHHH 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.467 176.600 -0.221 0.000 1.382 2 E CA 0.000 56.312 56.400 -0.148 0.000 0.976 2 E CB 0.000 29.688 29.700 -0.020 0.000 0.812 3 F N 0.308 120.245 119.950 -0.023 0.000 2.293 3 F HA 0.164 4.691 4.527 -0.000 0.000 0.297 3 F C 0.382 175.925 175.800 -0.428 0.000 1.089 3 F CA 1.121 59.041 58.000 -0.133 0.000 1.377 3 F CB 0.180 39.209 39.000 0.048 0.000 1.051 3 F HN 0.340 nan 8.300 nan 0.000 0.511 4 Y N -1.517 118.855 120.300 0.119 0.000 2.571 4 Y HA 0.321 4.871 4.550 -0.000 0.000 0.341 4 Y C -0.455 175.446 175.900 0.001 0.000 1.076 4 Y CA -1.524 56.605 58.100 0.048 0.000 1.029 4 Y CB 1.362 39.847 38.460 0.041 0.000 1.308 4 Y HN -0.327 nan 8.280 nan 0.000 0.461 5 N N 0.492 119.264 118.700 0.120 0.000 2.371 5 N HA 0.223 4.963 4.740 -0.000 0.000 0.291 5 N C -1.127 174.398 175.510 0.024 0.000 1.053 5 N CA -0.301 52.770 53.050 0.035 0.000 0.870 5 N CB 1.779 40.260 38.487 -0.010 0.000 1.503 5 N HN 0.687 nan 8.380 nan 0.000 0.485 6 S N 0.883 116.572 115.700 -0.019 0.000 2.537 6 S HA 0.107 4.577 4.470 -0.000 0.000 0.246 6 S C 0.177 174.744 174.600 -0.055 0.000 1.036 6 S CA -0.501 57.682 58.200 -0.028 0.000 1.041 6 S CB -0.360 62.817 63.200 -0.038 0.000 0.799 6 S HN 0.469 nan 8.310 nan 0.000 0.456 7 T N 4.834 119.353 114.554 -0.058 0.000 2.800 7 T HA 0.055 4.405 4.350 -0.000 0.000 0.283 7 T C 0.685 175.371 174.700 -0.022 0.000 0.999 7 T CA 0.522 62.593 62.100 -0.048 0.000 1.176 7 T CB -0.236 68.609 68.868 -0.037 0.000 0.973 7 T HN 0.545 nan 8.240 nan 0.000 0.519 8 N N 0.892 119.582 118.700 -0.017 0.000 2.972 8 N HA -0.145 4.594 4.740 -0.000 0.000 0.225 8 N C -0.311 175.202 175.510 0.004 0.000 0.883 8 N CA 1.425 54.473 53.050 -0.002 0.000 1.010 8 N CB -0.413 38.075 38.487 0.000 0.000 1.052 8 N HN 0.711 nan 8.380 nan 0.000 0.598 9 E N 0.247 120.448 120.200 0.003 0.000 2.266 9 E HA 0.397 4.747 4.350 -0.000 0.000 0.268 9 E C 0.362 176.971 176.600 0.015 0.000 0.879 9 E CA -0.779 55.630 56.400 0.014 0.000 0.762 9 E CB 1.873 31.585 29.700 0.020 0.000 1.199 9 E HN 0.121 nan 8.360 nan 0.000 0.422 10 I N 3.643 124.232 120.570 0.032 0.000 2.845 10 I HA -0.069 4.101 4.170 -0.000 0.000 0.296 10 I C -1.635 174.494 176.117 0.020 0.000 1.216 10 I CA -0.830 60.494 61.300 0.041 0.000 1.438 10 I CB 0.135 38.185 38.000 0.085 0.000 1.342 10 I HN 0.114 nan 8.210 nan 0.000 0.577 11 P HA 0.065 nan 4.420 nan 0.000 0.244 11 P C 0.114 177.359 177.300 -0.091 0.000 1.769 11 P CA -0.022 63.049 63.100 -0.049 0.000 1.102 11 P CB 0.764 32.421 31.700 -0.072 0.000 1.937 12 E N 2.431 122.612 120.200 -0.030 0.000 2.077 12 E HA -0.223 4.127 4.350 -0.000 0.000 0.193 12 E C 1.425 177.981 176.600 -0.073 0.000 0.989 12 E CA 1.751 58.151 56.400 0.000 0.000 0.800 12 E CB -0.177 29.576 29.700 0.088 0.000 0.746 12 E HN 0.307 nan 8.360 nan 0.000 0.452 13 E N -0.178 119.970 120.200 -0.086 0.000 2.077 13 E HA -0.172 4.178 4.350 -0.000 0.000 0.193 13 E C 2.001 178.475 176.600 -0.209 0.000 0.989 13 E CA 1.454 57.773 56.400 -0.136 0.000 0.800 13 E CB -0.300 29.284 29.700 -0.193 0.000 0.746 13 E HN 0.370 nan 8.360 nan 0.000 0.452 14 M N -0.007 119.450 119.600 -0.239 0.000 2.099 14 M HA -0.135 4.345 4.480 -0.000 0.000 0.262 14 M C 1.773 177.936 176.300 -0.227 0.000 1.067 14 M CA 1.469 56.631 55.300 -0.230 0.000 1.124 14 M CB 0.023 32.511 32.600 -0.187 0.000 1.353 14 M HN 0.136 nan 8.290 nan 0.000 0.410 15 L N 0.160 121.179 121.223 -0.339 0.000 2.141 15 L HA -0.188 4.152 4.340 -0.000 0.000 0.209 15 L C 2.377 179.006 176.870 -0.402 0.000 1.094 15 L CA 1.253 55.761 54.840 -0.552 0.000 0.763 15 L CB -0.474 40.800 42.059 -1.308 0.000 0.908 15 L HN 0.278 nan 8.230 nan 0.000 0.437 16 K N -0.171 120.087 120.400 -0.236 0.000 2.057 16 K HA -0.083 4.237 4.320 -0.000 0.000 0.206 16 K C 2.172 178.742 176.600 -0.050 0.000 1.050 16 K CA 1.193 57.470 56.287 -0.015 0.000 0.935 16 K CB -0.491 32.037 32.500 0.047 0.000 0.715 16 K HN 0.362 nan 8.250 nan 0.000 0.439 17 G N 1.530 110.266 108.800 -0.106 0.000 2.442 17 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.219 17 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.219 17 G C 1.498 176.328 174.900 -0.117 0.000 1.141 17 G CA 0.759 45.786 45.100 -0.121 0.000 0.763 17 G HN 0.142 nan 8.290 nan 0.000 0.554 18 I N 0.653 121.174 120.570 -0.080 0.000 2.179 18 I HA -0.156 4.014 4.170 -0.000 0.000 0.242 18 I C 2.535 178.702 176.117 0.084 0.000 1.088 18 I CA 1.404 62.716 61.300 0.021 0.000 1.357 18 I CB -0.215 37.836 38.000 0.085 0.000 1.051 18 I HN 0.119 nan 8.210 nan 0.000 0.409 19 D N 1.317 121.752 120.400 0.057 0.000 2.104 19 D HA -0.187 4.453 4.640 -0.000 0.000 0.194 19 D C 2.277 178.583 176.300 0.010 0.000 0.994 19 D CA 1.573 55.618 54.000 0.074 0.000 0.830 19 D CB -0.130 40.736 40.800 0.111 0.000 0.959 19 D HN 0.263 nan 8.370 nan 0.000 0.452 20 L N 0.044 121.245 121.223 -0.037 0.000 2.131 20 L HA -0.152 4.188 4.340 -0.000 0.000 0.210 20 L C 2.598 179.373 176.870 -0.159 0.000 1.092 20 L CA 1.354 56.148 54.840 -0.077 0.000 0.759 20 L CB -0.462 41.548 42.059 -0.082 0.000 0.903 20 L HN 0.064 nan 8.230 nan 0.000 0.435 21 T N -1.992 112.398 114.554 -0.273 0.000 2.857 21 T HA -0.091 4.259 4.350 -0.000 0.000 0.266 21 T C -0.128 174.138 174.700 -0.724 0.000 1.048 21 T CA 0.941 62.693 62.100 -0.580 0.000 1.139 21 T CB -0.131 68.211 68.868 -0.877 0.000 0.874 21 T HN 0.054 nan 8.240 nan 0.000 0.455 22 Y N 0.561 120.830 120.300 -0.053 0.000 2.388 22 Y HA 0.362 4.912 4.550 0.000 0.000 0.328 22 Y C -2.024 173.872 175.900 -0.005 0.000 0.963 22 Y CA -3.130 54.962 58.100 -0.013 0.000 1.240 22 Y CB 1.276 39.751 38.460 0.026 0.000 1.118 22 Y HN -0.014 nan 8.280 nan 0.000 0.484 23 P HA -0.241 nan 4.420 nan 0.000 0.217 23 P C 1.290 178.627 177.300 0.061 0.000 1.148 23 P CA 1.534 64.671 63.100 0.061 0.000 0.828 23 P CB 0.357 32.087 31.700 0.051 0.000 0.783 24 Q N -0.845 119.013 119.800 0.095 0.000 2.425 24 Q HA 0.027 4.367 4.340 -0.000 0.000 0.204 24 Q C 0.210 176.214 176.000 0.007 0.000 0.933 24 Q CA 0.572 56.409 55.803 0.057 0.000 0.939 24 Q CB -0.296 28.490 28.738 0.079 0.000 1.044 24 Q HN 0.292 nan 8.270 nan 0.000 0.513 25 L N 1.544 122.783 121.223 0.026 0.000 2.329 25 L HA 0.522 4.862 4.340 -0.000 0.000 0.279 25 L C -0.492 176.314 176.870 -0.107 0.000 1.014 25 L CA -0.575 54.245 54.840 -0.034 0.000 0.814 25 L CB 2.116 44.234 42.059 0.099 0.000 1.257 25 L HN -0.145 nan 8.230 nan 0.000 0.424 26 T N 0.859 115.220 114.554 -0.322 0.000 2.876 26 T HA 0.387 4.737 4.350 -0.000 0.000 0.289 26 T C -1.279 173.436 174.700 0.024 0.000 1.014 26 T CA -0.444 61.532 62.100 -0.207 0.000 0.986 26 T CB 1.612 70.266 68.868 -0.356 0.000 1.021 26 T HN 0.267 nan 8.240 nan 0.000 0.458 27 Y N 3.019 123.335 120.300 0.027 0.000 2.342 27 Y HA 0.574 5.124 4.550 -0.000 0.000 0.334 27 Y C -0.967 175.009 175.900 0.126 0.000 1.067 27 Y CA -1.770 56.386 58.100 0.095 0.000 1.128 27 Y CB 0.733 39.230 38.460 0.062 0.000 1.200 27 Y HN 0.487 nan 8.280 nan 0.000 0.464 28 L N 9.208 130.088 121.223 -0.572 0.000 2.270 28 L HA 0.343 4.683 4.340 -0.000 0.000 0.286 28 L C -2.308 173.952 176.870 -1.017 0.000 1.059 28 L CA -1.901 52.608 54.840 -0.552 0.000 0.839 28 L CB 0.680 42.600 42.059 -0.231 0.000 1.221 28 L HN 0.507 nan 8.230 nan 0.000 0.431 29 P HA -0.027 nan 4.420 nan 0.000 0.266 29 P C 0.201 177.385 177.300 -0.193 0.000 1.193 29 P CA 0.367 63.230 63.100 -0.395 0.000 0.770 29 P CB 0.382 32.022 31.700 -0.099 0.000 0.836 30 E N -1.104 119.090 120.200 -0.010 0.000 3.916 30 E HA -0.247 4.103 4.350 -0.000 0.000 0.331 30 E C 0.625 177.234 176.600 0.017 0.000 0.729 30 E CA 1.433 57.848 56.400 0.025 0.000 1.222 30 E CB -2.225 27.475 29.700 0.000 0.000 1.633 30 E HN 0.705 nan 8.360 nan 0.000 0.437 31 T N -4.225 110.324 114.554 -0.008 0.000 2.959 31 T HA 0.414 4.764 4.350 -0.000 0.000 0.254 31 T C 1.549 176.316 174.700 0.112 0.000 1.003 31 T CA 0.970 63.077 62.100 0.011 0.000 0.950 31 T CB 0.931 69.767 68.868 -0.053 0.000 1.090 31 T HN 0.741 nan 8.240 nan 0.000 0.503 32 G N 1.800 110.775 108.800 0.292 0.000 2.175 32 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.265 32 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.265 32 G C 0.035 175.168 174.900 0.389 0.000 0.979 32 G CA 0.427 45.756 45.100 0.382 0.000 0.663 32 G HN 0.688 nan 8.290 nan 0.000 0.533 33 I N 0.548 121.307 120.570 0.314 0.000 2.325 33 I HA 0.503 4.673 4.170 -0.000 0.000 0.291 33 I C 0.131 176.480 176.117 0.387 0.000 1.019 33 I CA -0.812 60.633 61.300 0.242 0.000 1.302 33 I CB 1.328 39.392 38.000 0.108 0.000 1.401 33 I HN 0.092 nan 8.210 nan 0.000 0.485 34 L N 9.605 131.040 121.223 0.353 0.000 2.322 34 L HA 0.527 4.867 4.340 -0.000 0.000 0.281 34 L C -0.962 176.083 176.870 0.291 0.000 1.014 34 L CA -0.314 54.732 54.840 0.342 0.000 0.815 34 L CB 1.044 43.242 42.059 0.232 0.000 1.247 34 L HN 0.484 nan 8.230 nan 0.000 0.421 35 Y N 1.146 121.519 120.300 0.121 0.000 2.576 35 Y HA 0.602 5.152 4.550 -0.000 0.000 0.346 35 Y C -0.846 175.105 175.900 0.084 0.000 1.018 35 Y CA -1.446 56.700 58.100 0.077 0.000 1.050 35 Y CB 1.028 39.527 38.460 0.065 0.000 1.280 35 Y HN 0.646 nan 8.280 nan 0.000 0.474 36 D N 2.282 122.749 120.400 0.111 0.000 2.344 36 D HA 0.027 4.667 4.640 -0.000 0.000 0.253 36 D C 0.263 176.623 176.300 0.101 0.000 1.255 36 D CA -0.050 53.981 54.000 0.052 0.000 0.894 36 D CB 0.228 41.086 40.800 0.097 0.000 1.067 36 D HN 0.759 nan 8.370 nan 0.000 0.492 37 N N 1.509 120.141 118.700 -0.114 0.000 2.461 37 N HA -0.070 4.670 4.740 -0.000 0.000 0.188 37 N C 0.553 176.134 175.510 0.118 0.000 1.134 37 N CA 0.260 53.303 53.050 -0.013 0.000 0.878 37 N CB 0.176 38.555 38.487 -0.180 0.000 0.972 37 N HN 0.185 nan 8.380 nan 0.000 0.456 38 T N -1.249 113.376 114.554 0.120 0.000 3.069 38 T HA 0.027 4.377 4.350 -0.000 0.000 0.252 38 T C -0.370 174.419 174.700 0.148 0.000 1.053 38 T CA -0.367 61.798 62.100 0.108 0.000 0.964 38 T CB -0.402 68.516 68.868 0.083 0.000 1.005 38 T HN 0.332 nan 8.240 nan 0.000 0.532 39 Y N 4.794 125.143 120.300 0.080 0.000 2.526 39 Y HA 0.174 4.724 4.550 -0.000 0.000 0.330 39 Y C 0.845 176.781 175.900 0.061 0.000 1.156 39 Y CA -1.230 56.912 58.100 0.070 0.000 1.419 39 Y CB 0.363 38.880 38.460 0.095 0.000 1.250 39 Y HN 0.100 nan 8.280 nan 0.000 0.540 40 N N 2.316 120.681 118.700 -0.557 0.000 2.187 40 N HA 0.054 4.794 4.740 -0.000 0.000 0.212 40 N C -0.239 174.910 175.510 -0.602 0.000 1.152 40 N CA 0.495 53.291 53.050 -0.423 0.000 0.872 40 N CB -0.099 38.264 38.487 -0.207 0.000 1.025 40 N HN 0.873 nan 8.380 nan 0.000 0.514 41 E N -0.768 118.666 120.200 -1.276 0.000 3.496 41 E HA -0.254 4.096 4.350 -0.000 0.000 0.300 41 E C 0.341 176.767 176.600 -0.289 0.000 0.877 41 E CA 0.920 56.897 56.400 -0.706 0.000 1.050 41 E CB -1.037 28.468 29.700 -0.325 0.000 1.532 41 E HN 0.457 nan 8.360 nan 0.000 0.447 42 K N 0.321 120.567 120.400 -0.256 0.000 2.400 42 K HA 0.012 4.332 4.320 -0.000 0.000 0.194 42 K C 0.854 177.429 176.600 -0.042 0.000 1.033 42 K CA 1.326 57.547 56.287 -0.110 0.000 1.021 42 K CB 0.414 32.857 32.500 -0.095 0.000 0.808 42 K HN 0.304 nan 8.250 nan 0.000 0.505 43 T N -2.703 111.864 114.554 0.023 0.000 2.916 43 T HA 0.367 4.717 4.350 -0.000 0.000 0.292 43 T C -0.057 174.727 174.700 0.141 0.000 1.064 43 T CA -0.954 61.179 62.100 0.055 0.000 1.011 43 T CB 1.915 70.813 68.868 0.051 0.000 1.152 43 T HN -0.276 nan 8.240 nan 0.000 0.510 44 V N 3.941 123.887 119.914 0.053 0.000 2.529 44 V HA 0.295 4.415 4.120 -0.000 0.000 0.292 44 V C -1.743 174.384 176.094 0.055 0.000 1.028 44 V CA -1.041 61.297 62.300 0.063 0.000 1.074 44 V CB 0.113 31.940 31.823 0.007 0.000 0.958 44 V HN 0.790 nan 8.190 nan 0.000 0.481 45 P HA 0.393 nan 4.420 nan 0.000 0.282 45 P C -1.068 176.206 177.300 -0.042 0.000 1.249 45 P CA -0.392 62.630 63.100 -0.130 0.000 0.806 45 P CB 1.289 32.845 31.700 -0.241 0.000 0.984 46 I N 4.117 124.643 120.570 -0.074 0.000 2.404 46 I HA 0.459 4.629 4.170 -0.000 0.000 0.293 46 I C 0.775 176.867 176.117 -0.042 0.000 0.992 46 I CA -0.933 60.376 61.300 0.016 0.000 1.149 46 I CB 1.070 39.073 38.000 0.005 0.000 1.315 46 I HN 0.418 nan 8.210 nan 0.000 0.446 47 I N 1.725 122.293 120.570 -0.004 0.000 3.042 47 I HA 0.873 5.043 4.170 -0.000 0.000 0.310 47 I C -0.385 175.711 176.117 -0.034 0.000 1.117 47 I CA -0.449 60.836 61.300 -0.025 0.000 1.003 47 I CB 2.476 40.487 38.000 0.018 0.000 1.228 47 I HN 0.522 nan 8.210 nan 0.000 0.443 48 S N 0.995 116.665 115.700 -0.050 0.000 2.790 48 S HA 0.996 5.466 4.470 -0.000 0.000 0.292 48 S C -0.676 173.963 174.600 0.064 0.000 1.197 48 S CA -0.012 58.127 58.200 -0.101 0.000 0.851 48 S CB 1.581 64.584 63.200 -0.329 0.000 1.217 48 S HN 1.540 nan 8.310 nan 0.000 0.526 49 G N -0.998 107.828 108.800 0.042 0.000 2.315 49 G HA2 0.591 4.551 3.960 -0.000 0.000 0.294 49 G HA3 0.591 4.551 3.960 -0.000 0.000 0.294 49 G C -0.296 174.869 174.900 0.442 0.000 1.300 49 G CA 0.309 45.605 45.100 0.325 0.000 0.843 49 G HN 1.826 nan 8.290 nan 0.000 0.527 50 G N -2.024 107.043 108.800 0.444 0.000 2.341 50 G HA2 0.644 4.604 3.960 -0.000 0.000 0.293 50 G HA3 0.644 4.604 3.960 -0.000 0.000 0.293 50 G C 0.148 175.232 174.900 0.307 0.000 1.298 50 G CA 0.365 45.706 45.100 0.401 0.000 0.868 50 G HN 1.924 nan 8.290 nan 0.000 0.540 51 G N -0.402 108.568 108.800 0.283 0.000 2.569 51 G HA2 0.541 4.501 3.960 -0.000 0.000 0.249 51 G HA3 0.541 4.501 3.960 -0.000 0.000 0.249 51 G C 0.738 175.768 174.900 0.218 0.000 1.216 51 G CA 1.110 46.350 45.100 0.234 0.000 0.845 51 G HN 1.427 nan 8.290 nan 0.000 0.568 52 S N -0.716 115.033 115.700 0.083 0.000 2.606 52 S HA 0.457 4.926 4.470 -0.000 0.000 0.257 52 S C 1.625 176.132 174.600 -0.156 0.000 1.327 52 S CA 1.191 59.386 58.200 -0.008 0.000 0.984 52 S CB 0.361 63.526 63.200 -0.058 0.000 0.941 52 S HN 2.214 nan 8.310 nan 0.000 0.576 53 G N 1.096 109.770 108.800 -0.211 0.000 2.179 53 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.220 53 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.220 53 G C 0.340 175.116 174.900 -0.206 0.000 0.990 53 G CA 0.407 45.298 45.100 -0.347 0.000 0.646 53 G HN 0.769 nan 8.290 nan 0.000 0.517 54 H N 0.410 119.566 119.070 0.144 0.000 2.923 54 H HA 0.275 4.831 4.556 -0.000 0.000 0.268 54 H C 0.681 176.041 175.328 0.054 0.000 1.148 54 H CA 0.096 56.210 56.048 0.111 0.000 1.146 54 H CB 0.644 30.447 29.762 0.068 0.000 1.607 54 H HN 0.505 nan 8.280 nan 0.000 0.566 55 E N 3.103 123.378 120.200 0.125 0.000 2.481 55 E HA -0.030 4.320 4.350 -0.000 0.000 0.263 55 E C -1.384 175.275 176.600 0.099 0.000 0.992 55 E CA -0.839 55.617 56.400 0.095 0.000 0.938 55 E CB 0.864 30.614 29.700 0.083 0.000 0.933 55 E HN 0.212 nan 8.360 nan 0.000 0.453 56 P HA 0.020 nan 4.420 nan 0.000 0.249 56 P C -0.593 176.663 177.300 -0.073 0.000 1.241 56 P CA 0.210 63.267 63.100 -0.072 0.000 0.781 56 P CB 0.314 31.835 31.700 -0.298 0.000 1.088 57 A N 0.958 123.847 122.820 0.115 0.000 2.396 57 A HA 0.181 4.501 4.320 -0.000 0.000 0.279 57 A C 0.508 177.977 177.584 -0.193 0.000 1.165 57 A CA -0.090 51.955 52.037 0.013 0.000 0.824 57 A CB -0.468 18.416 19.000 -0.195 0.000 1.100 57 A HN 0.216 nan 8.150 nan 0.000 0.516 58 H N 2.639 121.853 119.070 0.240 0.000 3.058 58 H HA 0.038 4.594 4.556 -0.000 0.000 0.266 58 H C 1.783 177.161 175.328 0.083 0.000 1.135 58 H CA 1.149 57.368 56.048 0.286 0.000 1.174 58 H CB 0.126 30.028 29.762 0.234 0.000 1.581 58 H HN 0.653 nan 8.280 nan 0.000 0.553 59 V N -0.938 119.021 119.914 0.075 0.000 2.568 59 V HA -0.027 4.093 4.120 -0.000 0.000 0.253 59 V C 2.171 178.056 176.094 -0.348 0.000 1.072 59 V CA 2.001 64.297 62.300 -0.006 0.000 1.084 59 V CB -1.038 30.847 31.823 0.103 0.000 0.676 59 V HN 0.314 nan 8.190 nan 0.000 0.469 60 G N -1.873 106.440 108.800 -0.812 0.000 2.985 60 G HA2 0.046 4.006 3.960 -0.000 0.000 0.209 60 G HA3 0.046 4.006 3.960 -0.000 0.000 0.209 60 G C 0.752 174.890 174.900 -1.270 0.000 1.165 60 G CA 0.252 44.245 45.100 -1.844 0.000 0.776 60 G HN 0.647 nan 8.290 nan 0.000 0.541 61 Y N -0.153 119.991 120.300 -0.261 0.000 2.612 61 Y HA 0.368 4.918 4.550 -0.000 0.000 0.250 61 Y C 0.509 176.331 175.900 -0.130 0.000 1.175 61 Y CA -1.183 56.860 58.100 -0.095 0.000 1.205 61 Y CB 0.458 38.968 38.460 0.083 0.000 1.201 61 Y HN -0.103 nan 8.280 nan 0.000 0.532 62 V N 1.089 120.962 119.914 -0.069 0.000 2.406 62 V HA 0.823 4.943 4.120 -0.000 0.000 0.272 62 V C 0.538 176.610 176.094 -0.037 0.000 1.043 62 V CA 0.015 62.292 62.300 -0.039 0.000 0.915 62 V CB 0.612 32.432 31.823 -0.005 0.000 0.988 62 V HN 0.458 nan 8.190 nan 0.000 0.466 63 G N 2.821 111.612 108.800 -0.016 0.000 2.321 63 G HA2 0.272 4.232 3.960 -0.000 0.000 0.298 63 G HA3 0.272 4.232 3.960 -0.000 0.000 0.298 63 G C -0.701 174.206 174.900 0.013 0.000 1.385 63 G CA -0.417 44.687 45.100 0.006 0.000 0.856 63 G HN 0.638 nan 8.290 nan 0.000 0.584 64 S N -0.473 115.249 115.700 0.038 0.000 2.575 64 S HA 0.430 4.900 4.470 -0.000 0.000 0.295 64 S C 1.715 176.319 174.600 0.007 0.000 1.267 64 S CA 2.092 60.318 58.200 0.042 0.000 1.074 64 S CB -0.011 63.222 63.200 0.054 0.000 0.829 64 S HN 2.619 nan 8.310 nan 0.000 0.497 65 G N 3.935 112.727 108.800 -0.014 0.000 2.199 65 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.254 65 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.254 65 G C 0.253 175.093 174.900 -0.100 0.000 0.982 65 G CA 0.669 45.735 45.100 -0.057 0.000 0.632 65 G HN 0.608 nan 8.290 nan 0.000 0.529 66 M N -1.107 118.445 119.600 -0.079 0.000 2.315 66 M HA 0.535 5.015 4.480 -0.000 0.000 0.227 66 M C 0.262 176.504 176.300 -0.097 0.000 1.356 66 M CA -0.570 54.675 55.300 -0.092 0.000 1.829 66 M CB 0.220 32.795 32.600 -0.043 0.000 1.261 66 M HN -0.029 nan 8.290 nan 0.000 0.901 67 L N 0.845 122.008 121.223 -0.099 0.000 2.371 67 L HA 0.273 4.613 4.340 -0.000 0.000 0.272 67 L C 1.048 177.846 176.870 -0.119 0.000 1.124 67 L CA -0.435 54.326 54.840 -0.132 0.000 0.816 67 L CB 0.878 42.833 42.059 -0.173 0.000 1.129 67 L HN 0.738 nan 8.230 nan 0.000 0.448 68 A N 2.789 125.499 122.820 -0.183 0.000 2.067 68 A HA 0.454 4.774 4.320 -0.000 0.000 0.217 68 A C 0.845 178.393 177.584 -0.059 0.000 1.156 68 A CA 1.182 53.072 52.037 -0.246 0.000 0.683 68 A CB -0.087 18.550 19.000 -0.605 0.000 0.808 68 A HN 0.803 nan 8.150 nan 0.000 0.455 69 A N -2.186 120.618 122.820 -0.028 0.000 2.599 69 A HA 0.689 5.009 4.320 -0.000 0.000 0.294 69 A C -0.770 176.840 177.584 0.044 0.000 1.055 69 A CA 0.090 52.166 52.037 0.065 0.000 0.683 69 A CB 0.268 19.314 19.000 0.077 0.000 1.278 69 A HN 1.573 nan 8.150 nan 0.000 0.412 70 A N 0.455 123.332 122.820 0.095 0.000 2.414 70 A HA 0.754 5.074 4.320 -0.000 0.000 0.306 70 A C -1.143 176.535 177.584 0.156 0.000 1.054 70 A CA -0.515 51.590 52.037 0.113 0.000 0.724 70 A CB 1.570 20.656 19.000 0.143 0.000 1.267 70 A HN 1.630 nan 8.150 nan 0.000 0.418 71 V N 2.049 122.062 119.914 0.166 0.000 2.378 71 V HA 0.522 4.642 4.120 -0.000 0.000 0.288 71 V C 0.003 176.197 176.094 0.168 0.000 1.016 71 V CA -0.299 62.087 62.300 0.144 0.000 0.840 71 V CB 1.338 33.201 31.823 0.066 0.000 0.994 71 V HN 0.905 nan 8.190 nan 0.000 0.431 72 T N 4.055 118.706 114.554 0.163 0.000 2.794 72 T HA 0.664 5.014 4.350 -0.000 0.000 0.280 72 T C 0.557 175.325 174.700 0.114 0.000 0.987 72 T CA -0.092 62.101 62.100 0.155 0.000 0.993 72 T CB 1.727 70.671 68.868 0.126 0.000 0.939 72 T HN 0.888 nan 8.240 nan 0.000 0.449 73 G N 2.989 111.853 108.800 0.107 0.000 2.671 73 G HA2 0.674 4.633 3.960 -0.000 0.000 0.275 73 G HA3 0.674 4.633 3.960 -0.000 0.000 0.275 73 G C -2.695 172.235 174.900 0.051 0.000 1.368 73 G CA -1.711 43.433 45.100 0.072 0.000 1.044 73 G HN 0.411 nan 8.290 nan 0.000 0.543 74 P HA 0.106 nan 4.420 nan 0.000 0.273 74 P C 0.039 177.323 177.300 -0.026 0.000 1.258 74 P CA -0.631 62.470 63.100 0.002 0.000 0.802 74 P CB 0.340 32.042 31.700 0.004 0.000 1.040 75 L N 1.776 122.940 121.223 -0.099 0.000 2.660 75 L HA 0.040 4.380 4.340 -0.000 0.000 0.272 75 L C -0.137 176.661 176.870 -0.120 0.000 1.194 75 L CA 0.520 55.209 54.840 -0.252 0.000 0.945 75 L CB -1.756 40.091 42.059 -0.353 0.000 1.212 75 L HN 0.237 nan 8.230 nan 0.000 0.490 76 F N 4.075 123.989 119.950 -0.061 0.000 3.100 76 F HA -0.257 4.270 4.527 -0.000 0.000 0.283 76 F C 0.170 175.928 175.800 -0.070 0.000 0.900 76 F CA 0.706 58.669 58.000 -0.062 0.000 1.010 76 F CB -2.247 36.662 39.000 -0.152 0.000 1.029 76 F HN 0.406 nan 8.300 nan 0.000 0.637 77 I N 1.547 122.197 120.570 0.134 0.000 2.534 77 I HA 0.309 4.479 4.170 -0.000 0.000 0.288 77 I C -2.126 174.045 176.117 0.089 0.000 1.077 77 I CA -1.892 59.457 61.300 0.081 0.000 1.051 77 I CB 2.954 40.984 38.000 0.050 0.000 1.234 77 I HN -0.315 nan 8.210 nan 0.000 0.425 78 P HA 0.203 nan 4.420 nan 0.000 0.272 78 P C -2.650 174.680 177.300 0.050 0.000 1.230 78 P CA -1.392 61.776 63.100 0.112 0.000 0.788 78 P CB -0.213 31.571 31.700 0.141 0.000 0.949 79 P HA 0.085 nan 4.420 nan 0.000 0.269 79 P C -0.141 177.097 177.300 -0.103 0.000 1.215 79 P CA 0.163 63.239 63.100 -0.040 0.000 0.780 79 P CB 0.528 32.190 31.700 -0.063 0.000 0.898 80 K N 0.771 121.126 120.400 -0.076 0.000 2.355 80 K HA 0.051 4.370 4.320 -0.000 0.000 0.270 80 K C 1.742 178.261 176.600 -0.135 0.000 1.003 80 K CA 0.119 56.357 56.287 -0.083 0.000 0.957 80 K CB 0.183 32.655 32.500 -0.047 0.000 0.939 80 K HN 0.454 nan 8.250 nan 0.000 0.482 81 S N 2.741 118.362 115.700 -0.130 0.000 2.400 81 S HA -0.254 4.216 4.470 -0.000 0.000 0.232 81 S C 1.712 176.241 174.600 -0.118 0.000 1.025 81 S CA 1.551 59.659 58.200 -0.153 0.000 0.993 81 S CB -0.294 62.844 63.200 -0.103 0.000 0.808 81 S HN 0.741 nan 8.310 nan 0.000 0.478 82 K N 1.875 122.226 120.400 -0.081 0.000 2.147 82 K HA -0.097 4.223 4.320 -0.000 0.000 0.205 82 K C 1.664 178.224 176.600 -0.066 0.000 1.049 82 K CA 1.810 58.059 56.287 -0.062 0.000 0.936 82 K CB -0.595 31.879 32.500 -0.043 0.000 0.722 82 K HN 0.517 nan 8.250 nan 0.000 0.446 83 N N 0.598 119.253 118.700 -0.075 0.000 2.333 83 N HA 0.080 4.820 4.740 -0.000 0.000 0.178 83 N C 1.779 177.239 175.510 -0.084 0.000 1.018 83 N CA 0.787 53.800 53.050 -0.063 0.000 0.882 83 N CB -0.019 38.443 38.487 -0.041 0.000 0.984 83 N HN 0.099 nan 8.380 nan 0.000 0.434 84 I N 0.562 121.041 120.570 -0.152 0.000 2.179 84 I HA -0.230 3.940 4.170 -0.000 0.000 0.242 84 I C 2.131 178.187 176.117 -0.101 0.000 1.088 84 I CA 0.773 61.958 61.300 -0.191 0.000 1.357 84 I CB -0.147 37.600 38.000 -0.421 0.000 1.051 84 I HN 0.189 nan 8.210 nan 0.000 0.409 85 L N 1.239 122.407 121.223 -0.091 0.000 2.046 85 L HA -0.207 4.133 4.340 -0.000 0.000 0.208 85 L C 2.419 179.265 176.870 -0.041 0.000 1.077 85 L CA 1.892 56.700 54.840 -0.053 0.000 0.747 85 L CB -0.765 41.264 42.059 -0.049 0.000 0.896 85 L HN 0.087 nan 8.230 nan 0.000 0.432 86 K N -0.608 119.763 120.400 -0.048 0.000 2.032 86 K HA -0.188 4.132 4.320 -0.000 0.000 0.209 86 K C 2.001 178.574 176.600 -0.046 0.000 1.048 86 K CA 1.642 57.901 56.287 -0.046 0.000 0.927 86 K CB -0.313 32.158 32.500 -0.048 0.000 0.712 86 K HN 0.460 nan 8.250 nan 0.000 0.441 87 A N 0.839 123.636 122.820 -0.039 0.000 1.930 87 A HA -0.096 4.224 4.320 -0.000 0.000 0.217 87 A C 2.086 179.659 177.584 -0.019 0.000 1.175 87 A CA 1.388 53.408 52.037 -0.028 0.000 0.627 87 A CB -0.537 18.463 19.000 0.000 0.000 0.815 87 A HN 0.351 nan 8.150 nan 0.000 0.443 88 I N -0.783 119.782 120.570 -0.008 0.000 2.179 88 I HA -0.294 3.876 4.170 -0.000 0.000 0.242 88 I C 2.767 178.885 176.117 0.002 0.000 1.088 88 I CA 1.536 62.839 61.300 0.006 0.000 1.357 88 I CB -0.351 37.657 38.000 0.013 0.000 1.051 88 I HN 0.295 nan 8.210 nan 0.000 0.409 89 R N 0.200 120.694 120.500 -0.011 0.000 2.096 89 R HA -0.215 4.125 4.340 -0.000 0.000 0.235 89 R C 2.304 178.594 176.300 -0.016 0.000 1.127 89 R CA 1.338 57.431 56.100 -0.011 0.000 0.968 89 R CB -0.380 29.908 30.300 -0.020 0.000 0.861 89 R HN 0.459 nan 8.270 nan 0.000 0.440 90 Q N 0.821 120.599 119.800 -0.038 0.000 2.050 90 Q HA -0.139 4.201 4.340 -0.000 0.000 0.202 90 Q C 2.078 178.068 176.000 -0.016 0.000 0.980 90 Q CA 2.098 57.863 55.803 -0.063 0.000 0.840 90 Q CB 0.129 28.786 28.738 -0.135 0.000 0.898 90 Q HN 0.378 nan 8.270 nan 0.000 0.424 91 V N -0.815 119.105 119.914 0.010 0.000 2.871 91 V HA 0.006 4.126 4.120 -0.000 0.000 0.256 91 V C 0.794 176.966 176.094 0.131 0.000 1.082 91 V CA 0.679 63.032 62.300 0.088 0.000 1.105 91 V CB -0.914 30.901 31.823 -0.014 0.000 0.713 91 V HN 0.263 nan 8.190 nan 0.000 0.473 92 N N 1.975 120.715 118.700 0.067 0.000 2.458 92 N HA 0.099 4.839 4.740 -0.000 0.000 0.258 92 N C 0.638 176.187 175.510 0.065 0.000 1.219 92 N CA 1.013 54.102 53.050 0.066 0.000 0.902 92 N CB 0.974 39.484 38.487 0.038 0.000 1.076 92 N HN 0.543 nan 8.380 nan 0.000 0.455 93 S N 1.171 116.910 115.700 0.064 0.000 3.009 93 S HA 0.351 4.821 4.470 -0.000 0.000 0.254 93 S C 0.959 175.575 174.600 0.026 0.000 1.004 93 S CA 0.092 58.314 58.200 0.036 0.000 1.119 93 S CB -0.296 62.919 63.200 0.026 0.000 1.075 93 S HN 1.018 nan 8.310 nan 0.000 0.618 94 G N 1.710 110.529 108.800 0.032 0.000 2.176 94 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.232 94 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.232 94 G C 0.435 175.351 174.900 0.027 0.000 0.986 94 G CA 0.221 45.336 45.100 0.024 0.000 0.643 94 G HN 0.515 nan 8.290 nan 0.000 0.522 95 K N 0.405 120.827 120.400 0.037 0.000 2.373 95 K HA 0.499 4.819 4.320 -0.000 0.000 0.202 95 K C 1.145 177.774 176.600 0.049 0.000 1.025 95 K CA 0.428 56.737 56.287 0.036 0.000 1.115 95 K CB 0.892 33.414 32.500 0.037 0.000 0.858 95 K HN 1.468 nan 8.250 nan 0.000 0.525 96 G N 0.512 109.346 108.800 0.057 0.000 2.707 96 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.686 96 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.686 96 G C -1.052 173.901 174.900 0.088 0.000 1.315 96 G CA -1.019 44.125 45.100 0.073 0.000 0.832 96 G HN -0.017 nan 8.290 nan 0.000 0.573 97 V N 0.542 120.517 119.914 0.101 0.000 2.808 97 V HA 0.724 4.844 4.120 -0.000 0.000 0.308 97 V C -0.747 175.435 176.094 0.146 0.000 1.099 97 V CA -0.663 61.699 62.300 0.103 0.000 0.920 97 V CB 2.042 33.903 31.823 0.064 0.000 1.014 97 V HN 1.158 nan 8.190 nan 0.000 0.425 98 F N 3.955 123.910 119.950 0.008 0.000 2.495 98 F HA 0.830 5.357 4.527 -0.000 0.000 0.327 98 F C -0.532 175.277 175.800 0.015 0.000 1.103 98 F CA -0.499 57.508 58.000 0.012 0.000 0.949 98 F CB 1.873 40.866 39.000 -0.012 0.000 1.142 98 F HN 0.274 nan 8.300 nan 0.000 0.457 99 V N 6.890 126.531 119.914 -0.456 0.000 2.604 99 V HA 0.454 4.574 4.120 -0.000 0.000 0.305 99 V C -0.281 175.646 176.094 -0.279 0.000 1.043 99 V CA -0.809 61.362 62.300 -0.215 0.000 0.888 99 V CB 1.860 33.614 31.823 -0.115 0.000 0.995 99 V HN 0.565 nan 8.190 nan 0.000 0.429 100 I N 5.461 125.946 120.570 -0.141 0.000 2.339 100 I HA 0.514 4.684 4.170 -0.000 0.000 0.290 100 I C -0.644 175.280 176.117 -0.321 0.000 0.994 100 I CA -0.204 61.029 61.300 -0.111 0.000 1.191 100 I CB 1.464 39.500 38.000 0.060 0.000 1.343 100 I HN 0.429 nan 8.210 nan 0.000 0.458 101 I N 6.403 126.775 120.570 -0.330 0.000 2.433 101 I HA 0.355 4.525 4.170 -0.000 0.000 0.292 101 I C -0.193 175.825 176.117 -0.165 0.000 1.001 101 I CA -0.863 60.139 61.300 -0.497 0.000 1.119 101 I CB 1.555 39.223 38.000 -0.554 0.000 1.289 101 I HN 0.434 nan 8.210 nan 0.000 0.438 102 K N 3.262 123.645 120.400 -0.029 0.000 2.185 102 K HA 0.159 4.479 4.320 -0.000 0.000 0.271 102 K C 0.054 176.755 176.600 0.168 0.000 1.013 102 K CA -0.611 55.766 56.287 0.149 0.000 0.943 102 K CB 0.595 33.325 32.500 0.383 0.000 0.998 102 K HN 0.362 nan 8.250 nan 0.000 0.468 103 N N 2.954 121.655 118.700 0.002 0.000 2.819 103 N HA 0.069 4.809 4.740 -0.000 0.000 0.284 103 N C -1.674 173.680 175.510 -0.259 0.000 1.196 103 N CA 0.162 53.167 53.050 -0.076 0.000 1.114 103 N CB -0.499 37.944 38.487 -0.074 0.000 1.437 103 N HN 0.313 nan 8.380 nan 0.000 0.518 104 F N -0.322 119.676 119.950 0.079 0.000 2.551 104 F HA 0.288 4.815 4.527 -0.000 0.000 0.316 104 F C 1.571 177.422 175.800 0.086 0.000 1.089 104 F CA -0.983 57.076 58.000 0.099 0.000 0.915 104 F CB 1.635 40.716 39.000 0.135 0.000 1.186 104 F HN 0.224 nan 8.300 nan 0.000 0.456 105 E N 2.121 122.460 120.200 0.232 0.000 2.065 105 E HA -0.292 4.058 4.350 -0.000 0.000 0.201 105 E C 2.057 178.749 176.600 0.154 0.000 1.016 105 E CA 2.080 58.570 56.400 0.150 0.000 0.818 105 E CB 0.009 29.780 29.700 0.118 0.000 0.749 105 E HN 0.818 nan 8.360 nan 0.000 0.453 106 A N 0.971 123.896 122.820 0.175 0.000 1.908 106 A HA -0.238 4.082 4.320 -0.000 0.000 0.218 106 A C 1.760 179.444 177.584 0.166 0.000 1.181 106 A CA 2.125 54.245 52.037 0.138 0.000 0.627 106 A CB -0.642 18.428 19.000 0.116 0.000 0.818 106 A HN 0.346 nan 8.150 nan 0.000 0.445 107 D N 0.070 120.617 120.400 0.245 0.000 2.117 107 D HA -0.098 4.542 4.640 -0.000 0.000 0.198 107 D C 1.876 178.373 176.300 0.328 0.000 0.982 107 D CA 0.974 55.176 54.000 0.337 0.000 0.828 107 D CB -0.362 40.673 40.800 0.392 0.000 0.967 107 D HN 0.427 nan 8.370 nan 0.000 0.464 108 L N 0.467 121.813 121.223 0.205 0.000 2.013 108 L HA -0.232 4.108 4.340 -0.000 0.000 0.212 108 L C 2.402 179.327 176.870 0.092 0.000 1.073 108 L CA 1.335 56.240 54.840 0.109 0.000 0.753 108 L CB -0.418 41.675 42.059 0.057 0.000 0.890 108 L HN 0.035 nan 8.230 nan 0.000 0.432 109 K N -0.162 120.290 120.400 0.086 0.000 2.026 109 K HA -0.201 4.119 4.320 -0.000 0.000 0.208 109 K C 2.091 178.710 176.600 0.032 0.000 1.048 109 K CA 1.410 57.725 56.287 0.047 0.000 0.929 109 K CB 0.101 32.626 32.500 0.042 0.000 0.713 109 K HN 0.164 nan 8.250 nan 0.000 0.439 110 E N -0.013 120.210 120.200 0.038 0.000 2.072 110 E HA -0.131 4.219 4.350 -0.000 0.000 0.190 110 E C 1.977 178.518 176.600 -0.098 0.000 0.982 110 E CA 1.071 57.439 56.400 -0.053 0.000 0.803 110 E CB -0.285 29.347 29.700 -0.114 0.000 0.755 110 E HN 0.315 nan 8.360 nan 0.000 0.453 111 F N 1.994 121.915 119.950 -0.049 0.000 2.186 111 F HA -0.120 4.406 4.527 -0.000 0.000 0.299 111 F C 2.308 178.031 175.800 -0.129 0.000 1.090 111 F CA 1.109 59.056 58.000 -0.088 0.000 1.307 111 F CB -0.385 38.548 39.000 -0.111 0.000 1.019 111 F HN 0.105 nan 8.300 nan 0.000 0.489 112 N N 0.692 119.411 118.700 0.031 0.000 2.069 112 N HA -0.249 4.491 4.740 -0.000 0.000 0.191 112 N C 1.968 177.458 175.510 -0.033 0.000 1.031 112 N CA 1.642 54.659 53.050 -0.056 0.000 0.852 112 N CB -0.268 38.186 38.487 -0.055 0.000 1.018 112 N HN 0.432 nan 8.380 nan 0.000 0.423 113 E N 0.141 120.326 120.200 -0.025 0.000 2.051 113 E HA -0.144 4.206 4.350 -0.000 0.000 0.192 113 E C 1.922 178.503 176.600 -0.033 0.000 0.991 113 E CA 1.112 57.495 56.400 -0.028 0.000 0.799 113 E CB -0.133 29.548 29.700 -0.032 0.000 0.748 113 E HN 0.479 nan 8.360 nan 0.000 0.449 114 A N 1.007 123.797 122.820 -0.049 0.000 1.902 114 A HA -0.161 4.159 4.320 -0.000 0.000 0.217 114 A C 2.152 179.726 177.584 -0.017 0.000 1.181 114 A CA 1.267 53.274 52.037 -0.049 0.000 0.623 114 A CB -0.584 18.359 19.000 -0.095 0.000 0.818 114 A HN 0.291 nan 8.150 nan 0.000 0.443 115 I N -0.598 119.970 120.570 -0.002 0.000 2.202 115 I HA -0.260 3.910 4.170 -0.000 0.000 0.242 115 I C 2.527 178.651 176.117 0.011 0.000 1.091 115 I CA 1.807 63.114 61.300 0.012 0.000 1.368 115 I CB -0.282 37.719 38.000 0.002 0.000 1.058 115 I HN 0.377 nan 8.210 nan 0.000 0.410 116 K N 1.137 121.538 120.400 0.000 0.000 2.034 116 K HA -0.311 4.009 4.320 -0.000 0.000 0.214 116 K C 2.104 178.706 176.600 0.005 0.000 1.051 116 K CA 2.236 58.527 56.287 0.006 0.000 0.931 116 K CB -0.147 32.352 32.500 -0.002 0.000 0.715 116 K HN 0.276 nan 8.250 nan 0.000 0.446 117 E N -0.405 119.794 120.200 -0.003 0.000 2.051 117 E HA -0.196 4.154 4.350 -0.000 0.000 0.192 117 E C 1.815 178.415 176.600 0.000 0.000 0.991 117 E CA 1.147 57.545 56.400 -0.004 0.000 0.799 117 E CB -0.168 29.524 29.700 -0.012 0.000 0.748 117 E HN 0.454 nan 8.360 nan 0.000 0.449 118 A N 1.245 124.066 122.820 0.002 0.000 1.908 118 A HA -0.220 4.100 4.320 -0.000 0.000 0.218 118 A C 2.139 179.731 177.584 0.014 0.000 1.181 118 A CA 1.667 53.709 52.037 0.008 0.000 0.627 118 A CB -0.535 18.472 19.000 0.012 0.000 0.818 118 A HN 0.199 nan 8.150 nan 0.000 0.445 119 R N -0.633 119.878 120.500 0.019 0.000 2.096 119 R HA -0.114 4.226 4.340 -0.000 0.000 0.235 119 R C 2.400 178.710 176.300 0.017 0.000 1.127 119 R CA 1.820 57.934 56.100 0.023 0.000 0.968 119 R CB -0.874 29.445 30.300 0.031 0.000 0.861 119 R HN 0.766 nan 8.270 nan 0.000 0.440 120 T N -1.099 113.463 114.554 0.012 0.000 2.977 120 T HA -0.090 4.260 4.350 -0.000 0.000 0.271 120 T C 1.255 175.959 174.700 0.007 0.000 1.105 120 T CA 1.039 63.145 62.100 0.009 0.000 1.116 120 T CB -0.035 68.837 68.868 0.006 0.000 0.878 120 T HN 0.354 nan 8.240 nan 0.000 0.509 121 E N 0.593 120.797 120.200 0.007 0.000 2.465 121 E HA 0.363 4.713 4.350 -0.000 0.000 0.191 121 E C 1.445 178.050 176.600 0.008 0.000 1.053 121 E CA 0.088 56.492 56.400 0.006 0.000 0.869 121 E CB 0.008 29.710 29.700 0.003 0.000 0.977 121 E HN 0.673 nan 8.360 nan 0.000 0.483 122 G N 1.692 110.499 108.800 0.012 0.000 2.175 122 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.244 122 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.244 122 G C 0.250 175.161 174.900 0.018 0.000 0.982 122 G CA -0.254 44.854 45.100 0.014 0.000 0.641 122 G HN 0.239 nan 8.290 nan 0.000 0.527 123 I N 1.465 122.047 120.570 0.020 0.000 2.371 123 I HA 0.261 4.431 4.170 -0.000 0.000 0.290 123 I C -0.055 176.081 176.117 0.033 0.000 1.028 123 I CA -0.534 60.782 61.300 0.026 0.000 1.345 123 I CB 1.265 39.279 38.000 0.024 0.000 1.407 123 I HN -0.008 nan 8.210 nan 0.000 0.501 124 D N 7.316 127.739 120.400 0.039 0.000 2.517 124 D HA 0.164 4.804 4.640 -0.000 0.000 0.220 124 D C -0.479 175.855 176.300 0.057 0.000 1.158 124 D CA -0.212 53.815 54.000 0.046 0.000 0.992 124 D CB 0.315 41.142 40.800 0.046 0.000 1.058 124 D HN 0.093 nan 8.370 nan 0.000 0.516 125 V N 4.767 124.713 119.914 0.053 0.000 2.461 125 V HA 0.408 4.528 4.120 -0.000 0.000 0.275 125 V C 0.885 177.009 176.094 0.051 0.000 1.047 125 V CA -0.487 61.844 62.300 0.052 0.000 0.955 125 V CB 0.947 32.800 31.823 0.050 0.000 0.988 125 V HN 0.287 nan 8.190 nan 0.000 0.471 126 R N 3.661 124.162 120.500 0.001 0.000 2.919 126 R HA 0.743 5.083 4.340 -0.000 0.000 0.260 126 R C -1.294 174.703 176.300 -0.506 0.000 1.067 126 R CA -0.711 55.322 56.100 -0.111 0.000 1.003 126 R CB 2.440 32.766 30.300 0.043 0.000 1.192 126 R HN 0.805 nan 8.270 nan 0.000 0.488 127 Y N -1.526 118.357 120.300 -0.696 0.000 2.638 127 Y HA 0.774 5.324 4.550 -0.000 0.000 0.335 127 Y C -1.447 174.124 175.900 -0.548 0.000 1.155 127 Y CA -1.395 56.191 58.100 -0.857 0.000 1.046 127 Y CB 1.313 39.524 38.460 -0.414 0.000 1.303 127 Y HN 0.526 nan 8.280 nan 0.000 0.460 128 I N 1.194 121.642 120.570 -0.203 0.000 2.865 128 I HA 0.732 4.901 4.170 -0.000 0.000 0.302 128 I C -1.732 174.455 176.117 0.117 0.000 1.140 128 I CA -1.084 60.232 61.300 0.025 0.000 1.021 128 I CB 2.497 40.607 38.000 0.182 0.000 1.233 128 I HN 0.624 nan 8.210 nan 0.000 0.427 129 V N 5.117 125.117 119.914 0.142 0.000 2.398 129 V HA 0.473 4.593 4.120 -0.000 0.000 0.286 129 V C 0.092 176.258 176.094 0.119 0.000 1.026 129 V CA -0.592 61.773 62.300 0.109 0.000 0.868 129 V CB 1.410 33.304 31.823 0.118 0.000 0.982 129 V HN 0.769 nan 8.190 nan 0.000 0.443 130 S N 3.459 119.172 115.700 0.021 0.000 2.499 130 S HA 0.337 4.807 4.470 -0.000 0.000 0.275 130 S C 0.137 174.722 174.600 -0.025 0.000 1.257 130 S CA -0.295 57.862 58.200 -0.070 0.000 1.050 130 S CB -0.145 63.008 63.200 -0.078 0.000 0.937 130 S HN 1.046 nan 8.310 nan 0.000 0.490 131 H N 1.514 120.525 119.070 -0.098 0.000 3.074 131 H HA 0.330 4.886 4.556 -0.000 0.000 0.227 131 H C 0.155 175.450 175.328 -0.055 0.000 1.365 131 H CA -0.532 55.459 56.048 -0.096 0.000 1.078 131 H CB -0.336 29.333 29.762 -0.155 0.000 2.347 131 H HN 0.526 nan 8.280 nan 0.000 0.567 132 D N -0.942 119.373 120.400 -0.141 0.000 2.347 132 D HA -0.113 4.527 4.640 -0.000 0.000 0.213 132 D C 0.188 176.500 176.300 0.019 0.000 0.985 132 D CA 0.086 54.013 54.000 -0.122 0.000 0.879 132 D CB 0.107 40.830 40.800 -0.127 0.000 0.919 132 D HN 0.498 nan 8.370 nan 0.000 0.526 133 D N 1.279 121.708 120.400 0.048 0.000 2.358 133 D HA 0.005 4.645 4.640 -0.000 0.000 0.258 133 D C 1.176 177.520 176.300 0.074 0.000 1.223 133 D CA -0.378 53.656 54.000 0.056 0.000 0.886 133 D CB 0.390 41.195 40.800 0.008 0.000 1.120 133 D HN 0.352 nan 8.370 nan 0.000 0.482 134 I N 1.036 121.662 120.570 0.092 0.000 3.941 134 I HA 0.209 4.379 4.170 -0.000 0.000 0.335 134 I C 0.531 176.677 176.117 0.048 0.000 1.402 134 I CA -0.722 60.618 61.300 0.068 0.000 1.112 134 I CB -0.185 37.907 38.000 0.153 0.000 1.043 134 I HN 0.216 nan 8.210 nan 0.000 0.395 135 S N 1.781 117.526 115.700 0.074 0.000 2.580 135 S HA 0.427 4.897 4.470 -0.000 0.000 0.266 135 S C 0.222 174.859 174.600 0.062 0.000 1.354 135 S CA -0.030 58.237 58.200 0.112 0.000 1.008 135 S CB 1.530 64.807 63.200 0.128 0.000 0.898 135 S HN 0.527 nan 8.310 nan 0.000 0.555 136 V N 0.017 120.001 119.914 0.116 0.000 2.914 136 V HA 0.573 4.693 4.120 -0.000 0.000 0.314 136 V C -0.114 176.071 176.094 0.150 0.000 1.084 136 V CA -1.243 61.125 62.300 0.114 0.000 0.963 136 V CB 1.692 33.594 31.823 0.133 0.000 1.025 136 V HN 1.036 nan 8.190 nan 0.000 0.432 137 N N 2.564 121.348 118.700 0.140 0.000 2.497 137 N HA 0.204 4.944 4.740 -0.000 0.000 0.268 137 N C 1.029 176.606 175.510 0.110 0.000 1.171 137 N CA 0.534 53.656 53.050 0.120 0.000 0.948 137 N CB 1.966 40.524 38.487 0.118 0.000 1.069 137 N HN 1.083 nan 8.380 nan 0.000 0.460 138 A N 4.203 127.012 122.820 -0.018 0.000 2.168 138 A HA -0.065 4.255 4.320 -0.000 0.000 0.215 138 A C 1.166 178.582 177.584 -0.280 0.000 1.152 138 A CA 0.791 52.777 52.037 -0.084 0.000 0.716 138 A CB -0.362 18.492 19.000 -0.243 0.000 0.794 138 A HN 0.824 nan 8.150 nan 0.000 0.465 139 Y N 0.278 120.486 120.300 -0.154 0.000 2.230 139 Y HA -0.038 4.512 4.550 -0.000 0.000 0.294 139 Y C 2.052 177.601 175.900 -0.584 0.000 1.120 139 Y CA 1.258 59.184 58.100 -0.289 0.000 1.129 139 Y CB 0.034 38.387 38.460 -0.178 0.000 1.040 139 Y HN 0.573 nan 8.280 nan 0.000 0.519 140 N N -2.309 116.163 118.700 -0.379 0.000 2.160 140 N HA 0.019 4.759 4.740 -0.000 0.000 0.226 140 N C -0.229 175.081 175.510 -0.333 0.000 1.256 140 N CA -0.310 52.425 53.050 -0.524 0.000 0.890 140 N CB -0.362 37.873 38.487 -0.420 0.000 1.116 140 N HN 0.118 nan 8.380 nan 0.000 0.517 141 F N -0.664 119.309 119.950 0.039 0.000 2.794 141 F HA -0.252 4.275 4.527 -0.000 0.000 0.335 141 F C -0.023 175.876 175.800 0.165 0.000 0.653 141 F CA -0.126 57.921 58.000 0.078 0.000 1.266 141 F CB -2.906 36.133 39.000 0.064 0.000 1.666 141 F HN 0.294 nan 8.300 nan 0.000 0.314 142 H N 0.939 120.080 119.070 0.118 0.000 2.732 142 H HA 0.253 4.809 4.556 -0.000 0.000 0.351 142 H C 0.843 176.164 175.328 -0.012 0.000 1.090 142 H CA -0.680 55.395 56.048 0.046 0.000 1.431 142 H CB 0.654 30.433 29.762 0.028 0.000 1.447 142 H HN 0.074 nan 8.280 nan 0.000 0.582 143 K N 1.922 122.309 120.400 -0.022 0.000 2.527 143 K HA -0.080 4.240 4.320 -0.000 0.000 0.278 143 K C 1.211 177.665 176.600 -0.243 0.000 0.981 143 K CA 0.205 56.347 56.287 -0.242 0.000 1.009 143 K CB 0.756 32.872 32.500 -0.641 0.000 0.895 143 K HN 0.595 nan 8.250 nan 0.000 0.493 144 R N 1.210 121.613 120.500 -0.161 0.000 2.119 144 R HA -0.068 4.272 4.340 -0.000 0.000 0.222 144 R C 0.028 176.302 176.300 -0.043 0.000 1.088 144 R CA 0.500 56.561 56.100 -0.064 0.000 0.984 144 R CB -0.142 30.147 30.300 -0.017 0.000 0.884 144 R HN 0.693 nan 8.270 nan 0.000 0.447 145 H N -0.090 118.974 119.070 -0.011 0.000 2.861 145 H HA -0.125 4.431 4.556 -0.000 0.000 0.289 145 H C -0.240 175.027 175.328 -0.101 0.000 1.176 145 H CA 0.467 56.503 56.048 -0.020 0.000 1.146 145 H CB -1.117 28.637 29.762 -0.012 0.000 1.330 145 H HN 0.066 nan 8.280 nan 0.000 0.379 146 R N 0.243 120.679 120.500 -0.106 0.000 2.774 146 R HA 0.357 4.697 4.340 -0.000 0.000 0.269 146 R C 1.338 177.507 176.300 -0.218 0.000 1.068 146 R CA 0.421 56.280 56.100 -0.401 0.000 1.180 146 R CB 0.262 30.244 30.300 -0.529 0.000 1.077 146 R HN 0.392 nan 8.270 nan 0.000 0.513 147 G N 0.249 108.901 108.800 -0.248 0.000 2.333 147 G HA2 0.458 4.417 3.960 -0.000 0.000 0.290 147 G HA3 0.458 4.417 3.960 -0.000 0.000 0.290 147 G C 0.132 175.062 174.900 0.050 0.000 1.150 147 G CA -0.284 44.797 45.100 -0.032 0.000 0.895 147 G HN 0.399 nan 8.290 nan 0.000 0.444 148 V N 0.345 120.260 119.914 0.001 0.000 5.269 148 V HA 0.829 4.949 4.120 -0.000 0.000 0.294 148 V C 1.871 177.953 176.094 -0.020 0.000 1.520 148 V CA 0.217 62.517 62.300 0.000 0.000 0.796 148 V CB 0.597 32.421 31.823 0.002 0.000 1.354 148 V HN 0.786 nan 8.190 nan 0.000 0.438 149 A N 0.121 122.935 122.820 -0.010 0.000 2.019 149 A HA 0.114 4.434 4.320 -0.000 0.000 0.219 149 A C 2.000 179.559 177.584 -0.041 0.000 1.164 149 A CA 1.984 54.013 52.037 -0.013 0.000 0.644 149 A CB -1.485 17.525 19.000 0.017 0.000 0.805 149 A HN 1.556 nan 8.150 nan 0.000 0.449 150 G N -1.231 107.547 108.800 -0.036 0.000 2.559 150 G HA2 -0.054 3.906 3.960 -0.000 0.000 0.216 150 G HA3 -0.054 3.906 3.960 -0.000 0.000 0.216 150 G C 1.343 176.159 174.900 -0.140 0.000 1.126 150 G CA 1.351 46.416 45.100 -0.057 0.000 0.778 150 G HN 0.422 nan 8.290 nan 0.000 0.543 151 T N 1.770 116.224 114.554 -0.166 0.000 2.721 151 T HA -0.246 4.104 4.350 -0.000 0.000 0.268 151 T C 2.349 176.731 174.700 -0.530 0.000 1.038 151 T CA 1.397 63.328 62.100 -0.283 0.000 1.145 151 T CB -0.274 68.488 68.868 -0.176 0.000 0.858 151 T HN 0.653 nan 8.240 nan 0.000 0.459 152 I N -0.638 119.660 120.570 -0.452 0.000 2.614 152 I HA -0.027 4.143 4.170 -0.000 0.000 0.258 152 I C 1.914 177.887 176.117 -0.240 0.000 1.189 152 I CA 1.272 62.257 61.300 -0.525 0.000 1.462 152 I CB -0.633 37.088 38.000 -0.466 0.000 1.092 152 I HN 0.182 nan 8.210 nan 0.000 0.442 153 L N 0.587 121.712 121.223 -0.163 0.000 2.156 153 L HA -0.094 4.246 4.340 -0.000 0.000 0.208 153 L C 2.581 179.299 176.870 -0.253 0.000 1.095 153 L CA 0.991 55.746 54.840 -0.142 0.000 0.770 153 L CB -0.539 41.455 42.059 -0.108 0.000 0.914 153 L HN 0.321 nan 8.230 nan 0.000 0.439 154 L N -0.946 120.114 121.223 -0.272 0.000 2.027 154 L HA -0.221 4.119 4.340 -0.000 0.000 0.206 154 L C 2.559 179.346 176.870 -0.138 0.000 1.074 154 L CA 1.423 56.124 54.840 -0.232 0.000 0.745 154 L CB -0.779 41.174 42.059 -0.176 0.000 0.898 154 L HN 0.279 nan 8.230 nan 0.000 0.433 155 H N -0.673 118.288 119.070 -0.181 0.000 2.319 155 H HA -0.233 4.323 4.556 -0.000 0.000 0.299 155 H C 2.243 177.418 175.328 -0.254 0.000 1.092 155 H CA 1.447 57.391 56.048 -0.173 0.000 1.302 155 H CB 0.131 29.797 29.762 -0.160 0.000 1.373 155 H HN 0.110 nan 8.280 nan 0.000 0.497 156 K N 1.092 121.352 120.400 -0.233 0.000 2.031 156 K HA -0.029 4.291 4.320 -0.000 0.000 0.205 156 K C 1.988 178.360 176.600 -0.379 0.000 1.049 156 K CA 0.931 56.935 56.287 -0.470 0.000 0.939 156 K CB -0.106 31.831 32.500 -0.939 0.000 0.717 156 K HN 0.198 nan 8.250 nan 0.000 0.438 157 I N 0.448 120.808 120.570 -0.350 0.000 2.286 157 I HA -0.212 3.957 4.170 -0.000 0.000 0.245 157 I C 1.934 177.818 176.117 -0.388 0.000 1.104 157 I CA 0.881 61.970 61.300 -0.352 0.000 1.397 157 I CB -0.118 37.613 38.000 -0.448 0.000 1.072 157 I HN 0.110 nan 8.210 nan 0.000 0.417 158 L N 0.207 121.236 121.223 -0.324 0.000 2.093 158 L HA -0.100 4.239 4.340 -0.000 0.000 0.208 158 L C 2.676 179.414 176.870 -0.220 0.000 1.085 158 L CA 1.485 56.157 54.840 -0.279 0.000 0.755 158 L CB -1.270 40.631 42.059 -0.263 0.000 0.904 158 L HN 0.316 nan 8.230 nan 0.000 0.435 159 G N -0.146 108.536 108.800 -0.197 0.000 2.418 159 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.217 159 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.217 159 G C 1.786 176.574 174.900 -0.187 0.000 1.158 159 G CA 0.844 45.842 45.100 -0.169 0.000 0.771 159 G HN 0.457 nan 8.290 nan 0.000 0.545 160 A N 0.280 122.961 122.820 -0.232 0.000 1.898 160 A HA 0.117 4.437 4.320 -0.000 0.000 0.216 160 A C 2.167 179.584 177.584 -0.277 0.000 1.181 160 A CA 1.517 53.430 52.037 -0.207 0.000 0.620 160 A CB -0.523 18.389 19.000 -0.148 0.000 0.819 160 A HN 0.382 nan 8.150 nan 0.000 0.442 161 F N 1.101 120.641 119.950 -0.682 0.000 2.146 161 F HA -0.010 4.517 4.527 -0.000 0.000 0.298 161 F C 2.487 178.100 175.800 -0.312 0.000 1.096 161 F CA 0.880 58.490 58.000 -0.650 0.000 1.275 161 F CB -0.549 37.980 39.000 -0.785 0.000 1.008 161 F HN 0.248 nan 8.300 nan 0.000 0.480 162 A N 0.328 122.951 122.820 -0.327 0.000 1.883 162 A HA -0.295 4.024 4.320 -0.000 0.000 0.217 162 A C 2.201 179.643 177.584 -0.238 0.000 1.186 162 A CA 2.182 54.038 52.037 -0.301 0.000 0.624 162 A CB -0.925 17.976 19.000 -0.165 0.000 0.822 162 A HN 0.404 nan 8.150 nan 0.000 0.444 163 K N 0.532 120.830 120.400 -0.169 0.000 2.147 163 K HA -0.175 4.145 4.320 -0.000 0.000 0.205 163 K C 1.853 178.387 176.600 -0.109 0.000 1.049 163 K CA 1.862 58.091 56.287 -0.096 0.000 0.936 163 K CB -0.236 32.224 32.500 -0.066 0.000 0.722 163 K HN 0.680 nan 8.250 nan 0.000 0.446 164 E N -1.126 118.980 120.200 -0.157 0.000 2.511 164 E HA -0.033 4.317 4.350 -0.000 0.000 0.196 164 E C 0.499 176.983 176.600 -0.194 0.000 1.066 164 E CA 0.780 57.106 56.400 -0.123 0.000 0.871 164 E CB 0.072 29.750 29.700 -0.037 0.000 0.863 164 E HN 0.432 nan 8.360 nan 0.000 0.520 165 G N 0.096 108.723 108.800 -0.289 0.000 2.183 165 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.168 165 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.168 165 G C 0.428 175.083 174.900 -0.409 0.000 1.008 165 G CA -0.303 44.640 45.100 -0.261 0.000 0.677 165 G HN 0.521 nan 8.290 nan 0.000 0.498 166 G N 0.980 109.291 108.800 -0.815 0.000 2.353 166 G HA2 0.527 4.487 3.960 -0.000 0.000 0.239 166 G HA3 0.527 4.487 3.960 -0.000 0.000 0.239 166 G C 0.789 175.465 174.900 -0.374 0.000 1.295 166 G CA 1.116 45.601 45.100 -1.026 0.000 0.884 166 G HN 1.635 nan 8.290 nan 0.000 0.537 167 S N 2.040 117.648 115.700 -0.153 0.000 2.614 167 S HA 0.127 4.597 4.470 -0.000 0.000 0.265 167 S C 1.600 176.198 174.600 -0.004 0.000 1.303 167 S CA -0.393 57.777 58.200 -0.049 0.000 1.000 167 S CB 1.160 64.359 63.200 -0.002 0.000 0.935 167 S HN 0.615 nan 8.310 nan 0.000 0.551 168 I N 1.004 121.584 120.570 0.017 0.000 2.208 168 I HA -0.166 4.004 4.170 -0.000 0.000 0.245 168 I C 1.593 177.746 176.117 0.059 0.000 1.097 168 I CA 1.830 63.162 61.300 0.053 0.000 1.363 168 I CB -0.761 37.288 38.000 0.082 0.000 1.051 168 I HN 0.734 nan 8.210 nan 0.000 0.413 169 D N 0.430 120.862 120.400 0.053 0.000 2.117 169 D HA -0.195 4.445 4.640 -0.000 0.000 0.197 169 D C 2.180 178.509 176.300 0.049 0.000 0.987 169 D CA 1.505 55.535 54.000 0.049 0.000 0.829 169 D CB -0.163 40.662 40.800 0.041 0.000 0.961 169 D HN 0.534 nan 8.370 nan 0.000 0.460 170 E N -0.138 120.116 120.200 0.089 0.000 2.072 170 E HA -0.041 4.309 4.350 -0.000 0.000 0.190 170 E C 2.313 178.987 176.600 0.124 0.000 0.982 170 E CA 0.268 56.763 56.400 0.157 0.000 0.803 170 E CB 0.040 29.956 29.700 0.358 0.000 0.755 170 E HN 0.270 nan 8.360 nan 0.000 0.453 171 I N 1.241 121.879 120.570 0.114 0.000 2.286 171 I HA -0.280 3.890 4.170 -0.000 0.000 0.248 171 I C 2.574 178.443 176.117 -0.412 0.000 1.115 171 I CA 1.186 62.399 61.300 -0.145 0.000 1.392 171 I CB -0.171 37.654 38.000 -0.291 0.000 1.065 171 I HN 0.145 nan 8.210 nan 0.000 0.418 172 E N 0.527 120.590 120.200 -0.227 0.000 2.051 172 E HA -0.261 4.089 4.350 -0.000 0.000 0.192 172 E C 2.236 178.797 176.600 -0.064 0.000 0.991 172 E CA 1.143 57.513 56.400 -0.050 0.000 0.799 172 E CB 0.127 29.903 29.700 0.126 0.000 0.748 172 E HN 0.392 nan 8.360 nan 0.000 0.449 173 Q N 0.517 120.280 119.800 -0.062 0.000 2.084 173 Q HA -0.140 4.200 4.340 -0.000 0.000 0.202 173 Q C 2.368 178.313 176.000 -0.091 0.000 0.978 173 Q CA 0.818 56.589 55.803 -0.054 0.000 0.844 173 Q CB -0.439 28.278 28.738 -0.036 0.000 0.898 173 Q HN 0.417 nan 8.270 nan 0.000 0.426 174 L N 0.172 121.289 121.223 -0.177 0.000 2.012 174 L HA -0.194 4.146 4.340 -0.000 0.000 0.210 174 L C 2.149 178.896 176.870 -0.205 0.000 1.073 174 L CA 1.441 56.145 54.840 -0.226 0.000 0.748 174 L CB -0.441 41.357 42.059 -0.434 0.000 0.891 174 L HN 0.173 nan 8.230 nan 0.000 0.431 175 A N -0.162 122.516 122.820 -0.237 0.000 1.940 175 A HA -0.219 4.101 4.320 -0.000 0.000 0.219 175 A C 2.129 179.672 177.584 -0.068 0.000 1.176 175 A CA 1.558 53.496 52.037 -0.164 0.000 0.631 175 A CB -0.673 18.278 19.000 -0.083 0.000 0.814 175 A HN 0.505 nan 8.150 nan 0.000 0.446 176 L N -0.983 120.219 121.223 -0.035 0.000 2.217 176 L HA -0.085 4.255 4.340 -0.000 0.000 0.211 176 L C 2.825 179.703 176.870 0.013 0.000 1.107 176 L CA 1.265 56.102 54.840 -0.004 0.000 0.783 176 L CB -0.204 41.852 42.059 -0.006 0.000 0.919 176 L HN 0.502 nan 8.230 nan 0.000 0.442 177 S N -0.111 115.604 115.700 0.026 0.000 2.406 177 S HA -0.090 4.380 4.470 -0.000 0.000 0.224 177 S C 1.795 176.497 174.600 0.170 0.000 1.030 177 S CA 0.652 58.920 58.200 0.114 0.000 0.958 177 S CB 0.024 63.331 63.200 0.178 0.000 0.811 177 S HN 0.298 nan 8.310 nan 0.000 0.489 178 L N 1.185 122.409 121.223 0.001 0.000 2.095 178 L HA 0.228 4.568 4.340 -0.000 0.000 0.204 178 L C 2.411 179.193 176.870 -0.146 0.000 1.080 178 L CA 2.147 56.853 54.840 -0.223 0.000 0.759 178 L CB -1.290 40.375 42.059 -0.656 0.000 0.914 178 L HN 0.318 nan 8.230 nan 0.000 0.439 179 S N -0.094 115.524 115.700 -0.136 0.000 2.370 179 S HA -0.082 4.388 4.470 -0.000 0.000 0.226 179 S C -0.404 174.065 174.600 -0.220 0.000 1.033 179 S CA 1.785 59.875 58.200 -0.183 0.000 1.011 179 S CB -1.138 61.998 63.200 -0.107 0.000 0.852 179 S HN 0.401 nan 8.310 nan 0.000 0.457 180 P HA -0.007 nan 4.420 nan 0.000 0.225 180 P C 0.842 178.093 177.300 -0.081 0.000 1.148 180 P CA 0.792 63.865 63.100 -0.046 0.000 0.779 180 P CB -0.046 31.681 31.700 0.045 0.000 0.780 181 E N -0.780 119.424 120.200 0.006 0.000 2.478 181 E HA 0.090 4.440 4.350 -0.000 0.000 0.194 181 E C 0.747 177.439 176.600 0.153 0.000 1.045 181 E CA 0.225 56.726 56.400 0.168 0.000 0.868 181 E CB 0.043 29.916 29.700 0.288 0.000 0.885 181 E HN 0.380 nan 8.360 nan 0.000 0.505 182 I N 0.926 121.430 120.570 -0.111 0.000 2.359 182 I HA 0.199 4.369 4.170 -0.000 0.000 0.294 182 I C -0.783 175.234 176.117 -0.167 0.000 0.987 182 I CA -0.697 60.585 61.300 -0.030 0.000 1.225 182 I CB 0.709 38.644 38.000 -0.110 0.000 1.366 182 I HN -0.201 nan 8.210 nan 0.000 0.466 183 Y N 3.149 123.498 120.300 0.082 0.000 2.406 183 Y HA 0.545 5.095 4.550 -0.000 0.000 0.340 183 Y C -0.097 175.858 175.900 0.092 0.000 0.975 183 Y CA -0.775 57.381 58.100 0.094 0.000 1.056 183 Y CB 2.455 40.992 38.460 0.128 0.000 1.210 183 Y HN 0.379 nan 8.280 nan 0.000 0.448 184 T N 4.408 119.088 114.554 0.210 0.000 2.916 184 T HA 0.632 4.982 4.350 -0.000 0.000 0.298 184 T C -1.821 172.972 174.700 0.155 0.000 1.031 184 T CA -0.548 61.647 62.100 0.159 0.000 0.993 184 T CB 1.587 70.511 68.868 0.094 0.000 1.045 184 T HN 0.380 nan 8.240 nan 0.000 0.454 185 L N 2.326 123.646 121.223 0.161 0.000 2.431 185 L HA 0.870 5.210 4.340 -0.000 0.000 0.266 185 L C -0.140 176.829 176.870 0.166 0.000 0.978 185 L CA 0.021 54.964 54.840 0.172 0.000 0.822 185 L CB 1.830 44.010 42.059 0.203 0.000 1.310 185 L HN 0.818 nan 8.230 nan 0.000 0.409 186 G N 2.213 111.100 108.800 0.145 0.000 2.685 186 G HA2 0.720 4.680 3.960 -0.000 0.000 0.298 186 G HA3 0.720 4.680 3.960 -0.000 0.000 0.298 186 G C -1.887 173.066 174.900 0.088 0.000 1.277 186 G CA -0.586 44.575 45.100 0.102 0.000 0.986 186 G HN 0.733 nan 8.290 nan 0.000 0.487 187 V N -0.885 119.033 119.914 0.006 0.000 2.971 187 V HA 0.864 4.984 4.120 -0.000 0.000 0.309 187 V C -0.732 175.277 176.094 -0.142 0.000 1.130 187 V CA -0.140 62.106 62.300 -0.090 0.000 0.964 187 V CB 1.765 33.529 31.823 -0.098 0.000 1.029 187 V HN 1.614 nan 8.190 nan 0.000 0.427 188 A N 5.817 128.528 122.820 -0.181 0.000 2.413 188 A HA 0.927 5.247 4.320 -0.000 0.000 0.307 188 A C -1.446 176.028 177.584 -0.184 0.000 1.087 188 A CA -0.781 51.165 52.037 -0.152 0.000 0.750 188 A CB 1.725 20.665 19.000 -0.099 0.000 1.296 188 A HN 0.898 nan 8.150 nan 0.000 0.423 189 L N 0.837 121.960 121.223 -0.166 0.000 2.325 189 L HA 0.787 5.127 4.340 -0.000 0.000 0.278 189 L C 0.265 177.057 176.870 -0.131 0.000 1.023 189 L CA -0.525 54.211 54.840 -0.173 0.000 0.811 189 L CB 1.766 43.687 42.059 -0.231 0.000 1.249 189 L HN 0.868 nan 8.230 nan 0.000 0.431 190 A N 3.662 126.414 122.820 -0.113 0.000 2.515 190 A HA 0.843 5.163 4.320 -0.000 0.000 0.298 190 A C -2.777 174.763 177.584 -0.073 0.000 1.059 190 A CA -1.500 50.487 52.037 -0.083 0.000 0.698 190 A CB 1.763 20.726 19.000 -0.061 0.000 1.289 190 A HN 0.405 nan 8.150 nan 0.000 0.404 191 P HA 0.342 nan 4.420 nan 0.000 0.271 191 P C 0.070 177.351 177.300 -0.032 0.000 1.216 191 P CA -0.049 63.022 63.100 -0.049 0.000 0.776 191 P CB 0.988 32.662 31.700 -0.043 0.000 0.881 207 E N 1.320 121.512 120.200 -0.013 0.000 2.242 207 E HA 0.597 4.947 4.350 -0.000 0.000 0.275 207 E C -0.686 175.870 176.600 -0.073 0.000 1.002 207 E CA -0.832 55.556 56.400 -0.019 0.000 0.841 207 E CB 2.621 32.303 29.700 -0.029 0.000 1.109 207 E HN -0.098 nan 8.360 nan 0.000 0.394 208 V N 2.381 122.226 119.914 -0.115 0.000 2.448 208 V HA 0.288 4.408 4.120 -0.000 0.000 0.295 208 V C -0.690 175.165 176.094 -0.398 0.000 1.025 208 V CA -0.773 61.360 62.300 -0.278 0.000 0.859 208 V CB 1.776 33.405 31.823 -0.323 0.000 0.988 208 V HN 0.749 nan 8.190 nan 0.000 0.431 209 S N 5.370 120.837 115.700 -0.389 0.000 2.448 209 S HA 0.624 5.094 4.470 -0.000 0.000 0.320 209 S C -0.541 173.804 174.600 -0.424 0.000 1.071 209 S CA -0.350 57.650 58.200 -0.334 0.000 1.113 209 S CB 0.317 63.410 63.200 -0.178 0.000 0.972 209 S HN 0.455 nan 8.310 nan 0.000 0.465 210 F N 1.581 121.355 119.950 -0.293 0.000 2.412 210 F HA 0.486 5.013 4.527 -0.000 0.000 0.348 210 F C 1.527 177.027 175.800 -0.499 0.000 1.102 210 F CA 0.072 57.831 58.000 -0.403 0.000 1.196 210 F CB 0.613 39.241 39.000 -0.621 0.000 1.144 210 F HN 0.815 nan 8.300 nan 0.000 0.541 211 G N 3.233 112.073 108.800 0.067 0.000 2.225 211 G HA2 -0.320 3.639 3.960 -0.000 0.000 0.264 211 G HA3 -0.320 3.639 3.960 -0.000 0.000 0.264 211 G C -0.195 174.760 174.900 0.092 0.000 1.060 211 G CA -0.410 44.808 45.100 0.196 0.000 0.833 211 G HN 0.634 nan 8.290 nan 0.000 0.498 212 I N 1.175 121.759 120.570 0.024 0.000 2.813 212 I HA 0.541 4.710 4.170 -0.000 0.000 0.287 212 I C 1.245 177.383 176.117 0.035 0.000 1.196 212 I CA 0.790 62.094 61.300 0.007 0.000 1.421 212 I CB 0.680 38.665 38.000 -0.026 0.000 1.365 212 I HN 0.326 nan 8.210 nan 0.000 0.591 213 G N 5.550 114.372 108.800 0.036 0.000 2.537 213 G HA2 0.245 4.205 3.960 -0.000 0.000 0.273 213 G HA3 0.245 4.205 3.960 -0.000 0.000 0.273 213 G C 0.547 175.446 174.900 -0.001 0.000 1.189 213 G CA -0.451 44.672 45.100 0.039 0.000 0.881 213 G HN 0.758 nan 8.290 nan 0.000 0.535 214 I N -0.722 119.817 120.570 -0.052 0.000 2.756 214 I HA -0.010 4.160 4.170 -0.000 0.000 0.262 214 I C 1.531 177.440 176.117 -0.347 0.000 1.225 214 I CA 0.950 62.151 61.300 -0.165 0.000 1.472 214 I CB -0.416 37.466 38.000 -0.197 0.000 1.094 214 I HN 0.543 nan 8.210 nan 0.000 0.454 215 H N -0.733 118.316 119.070 -0.034 0.000 2.486 215 H HA 0.480 5.036 4.556 -0.000 0.000 0.284 215 H C 1.394 176.694 175.328 -0.047 0.000 1.103 215 H CA 0.389 56.341 56.048 -0.159 0.000 1.089 215 H CB 0.230 29.838 29.762 -0.258 0.000 1.603 215 H HN 0.221 nan 8.280 nan 0.000 0.557 216 G N 0.729 109.564 108.800 0.059 0.000 2.176 216 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.253 216 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.253 216 G C 0.044 174.974 174.900 0.050 0.000 0.979 216 G CA -0.204 44.927 45.100 0.053 0.000 0.641 216 G HN 0.407 nan 8.290 nan 0.000 0.530 217 E N 1.458 121.698 120.200 0.067 0.000 2.437 217 E HA 0.390 4.740 4.350 -0.000 0.000 0.263 217 E C -1.922 174.696 176.600 0.031 0.000 1.030 217 E CA -0.771 55.664 56.400 0.058 0.000 0.934 217 E CB 0.374 30.124 29.700 0.083 0.000 0.943 217 E HN 0.256 nan 8.360 nan 0.000 0.444 218 P HA 0.013 nan 4.420 nan 0.000 0.265 218 P C -0.116 177.195 177.300 0.018 0.000 1.187 218 P CA 0.209 63.308 63.100 -0.002 0.000 0.766 218 P CB 0.604 32.289 31.700 -0.025 0.000 0.820 219 G N 1.169 109.963 108.800 -0.010 0.000 2.562 219 G HA2 0.226 4.186 3.960 -0.000 0.000 0.275 219 G HA3 0.226 4.186 3.960 -0.000 0.000 0.275 219 G C 0.181 175.088 174.900 0.011 0.000 1.196 219 G CA -0.452 44.630 45.100 -0.031 0.000 0.908 219 G HN 0.598 nan 8.290 nan 0.000 0.524 220 Y N -1.113 119.238 120.300 0.086 0.000 2.516 220 Y HA 0.336 4.886 4.550 -0.000 0.000 0.291 220 Y C 1.162 177.095 175.900 0.055 0.000 1.131 220 Y CA 0.026 58.157 58.100 0.052 0.000 1.281 220 Y CB 0.125 38.595 38.460 0.017 0.000 1.013 220 Y HN 0.368 nan 8.280 nan 0.000 0.554 221 R N 0.462 120.844 120.500 -0.197 0.000 2.584 221 R HA 0.638 4.978 4.340 -0.000 0.000 0.276 221 R C -2.399 173.910 176.300 0.015 0.000 1.046 221 R CA -0.737 55.360 56.100 -0.004 0.000 0.906 221 R CB 2.285 32.630 30.300 0.074 0.000 1.215 221 R HN -0.005 nan 8.270 nan 0.000 0.449 222 V N 3.991 123.927 119.914 0.037 0.000 2.588 222 V HA 0.465 4.585 4.120 -0.000 0.000 0.304 222 V C -0.698 175.421 176.094 0.043 0.000 1.042 222 V CA -0.540 61.756 62.300 -0.008 0.000 0.877 222 V CB 1.812 33.619 31.823 -0.027 0.000 0.996 222 V HN 0.915 nan 8.190 nan 0.000 0.425 223 E N 2.932 123.151 120.200 0.032 0.000 2.429 223 E HA 0.498 4.848 4.350 -0.000 0.000 0.276 223 E C -0.990 175.637 176.600 0.045 0.000 0.953 223 E CA -1.192 55.247 56.400 0.066 0.000 0.787 223 E CB 2.249 32.033 29.700 0.140 0.000 1.307 223 E HN 0.425 nan 8.360 nan 0.000 0.458 224 K N 1.180 121.613 120.400 0.054 0.000 2.524 224 K HA -0.026 4.294 4.320 -0.000 0.000 0.279 224 K C -0.730 175.931 176.600 0.103 0.000 0.993 224 K CA -0.239 56.091 56.287 0.071 0.000 1.030 224 K CB 0.226 32.758 32.500 0.054 0.000 0.891 224 K HN 0.486 nan 8.250 nan 0.000 0.488 225 F N 4.005 123.944 119.950 -0.017 0.000 2.541 225 F HA 0.025 4.552 4.527 -0.000 0.000 0.378 225 F C 0.093 175.902 175.800 0.016 0.000 1.068 225 F CA 0.565 58.559 58.000 -0.010 0.000 1.199 225 F CB 0.493 39.476 39.000 -0.029 0.000 1.091 225 F HN 0.645 nan 8.300 nan 0.000 0.555 226 E N 4.623 124.468 120.200 -0.592 0.000 3.428 226 E HA 0.361 4.711 4.350 -0.000 0.000 0.191 226 E C -0.018 176.226 176.600 -0.593 0.000 0.980 226 E CA -0.116 56.019 56.400 -0.442 0.000 1.305 226 E CB 0.359 29.955 29.700 -0.173 0.000 1.105 226 E HN 1.002 nan 8.360 nan 0.000 0.455 227 G N 0.200 108.234 108.800 -1.276 0.000 2.619 227 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.686 227 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.686 227 G C 0.335 175.022 174.900 -0.355 0.000 1.256 227 G CA -0.354 44.314 45.100 -0.720 0.000 0.826 227 G HN 0.086 nan 8.290 nan 0.000 0.619 228 S N -0.620 115.109 115.700 0.048 0.000 2.501 228 S HA 0.056 4.526 4.470 -0.000 0.000 0.220 228 S C 1.830 176.587 174.600 0.263 0.000 0.997 228 S CA 1.196 59.571 58.200 0.291 0.000 0.919 228 S CB 0.085 63.552 63.200 0.444 0.000 0.778 228 S HN 0.676 nan 8.310 nan 0.000 0.523 229 E N 2.191 122.465 120.200 0.124 0.000 2.070 229 E HA -0.258 4.092 4.350 -0.000 0.000 0.197 229 E C 2.216 178.855 176.600 0.065 0.000 1.004 229 E CA 1.320 57.758 56.400 0.063 0.000 0.805 229 E CB -0.065 29.651 29.700 0.027 0.000 0.744 229 E HN 0.541 nan 8.360 nan 0.000 0.451 230 R N 0.342 120.878 120.500 0.060 0.000 2.148 230 R HA -0.082 4.258 4.340 -0.000 0.000 0.227 230 R C 2.251 178.661 176.300 0.183 0.000 1.103 230 R CA 1.291 57.437 56.100 0.077 0.000 0.983 230 R CB -0.565 29.760 30.300 0.042 0.000 0.874 230 R HN 0.250 nan 8.270 nan 0.000 0.451 231 I N 1.867 122.621 120.570 0.305 0.000 2.179 231 I HA -0.213 3.957 4.170 -0.000 0.000 0.242 231 I C 2.795 179.200 176.117 0.480 0.000 1.088 231 I CA 1.387 63.006 61.300 0.532 0.000 1.357 231 I CB -0.489 37.809 38.000 0.496 0.000 1.051 231 I HN 0.305 nan 8.210 nan 0.000 0.409 232 A N 1.196 124.223 122.820 0.345 0.000 1.902 232 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 232 A C 2.313 179.916 177.584 0.032 0.000 1.181 232 A CA 1.481 53.538 52.037 0.034 0.000 0.623 232 A CB -0.840 17.957 19.000 -0.337 0.000 0.818 232 A HN 0.362 nan 8.150 nan 0.000 0.443 233 I N -0.578 120.008 120.570 0.027 0.000 2.163 233 I HA -0.291 3.879 4.170 -0.000 0.000 0.243 233 I C 2.617 178.731 176.117 -0.004 0.000 1.085 233 I CA 1.989 63.288 61.300 -0.001 0.000 1.347 233 I CB -0.308 37.686 38.000 -0.010 0.000 1.044 233 I HN 0.466 nan 8.210 nan 0.000 0.408 234 E N 1.466 121.649 120.200 -0.029 0.000 2.051 234 E HA -0.190 4.160 4.350 -0.000 0.000 0.192 234 E C 2.135 178.708 176.600 -0.045 0.000 0.991 234 E CA 1.537 57.837 56.400 -0.166 0.000 0.799 234 E CB -0.360 28.975 29.700 -0.608 0.000 0.748 234 E HN 0.421 nan 8.360 nan 0.000 0.449 235 L N -0.357 120.930 121.223 0.107 0.000 2.093 235 L HA -0.132 4.208 4.340 -0.000 0.000 0.208 235 L C 2.483 179.437 176.870 0.141 0.000 1.085 235 L CA 0.858 55.812 54.840 0.190 0.000 0.755 235 L CB -0.430 41.815 42.059 0.310 0.000 0.904 235 L HN 0.100 nan 8.230 nan 0.000 0.435 236 V N 0.239 120.222 119.914 0.115 0.000 2.343 236 V HA -0.302 3.818 4.120 -0.000 0.000 0.247 236 V C 2.029 178.213 176.094 0.150 0.000 1.051 236 V CA 2.162 64.558 62.300 0.160 0.000 1.036 236 V CB -0.729 31.151 31.823 0.095 0.000 0.654 236 V HN 0.517 nan 8.190 nan 0.000 0.451 237 N N -0.307 118.419 118.700 0.043 0.000 2.166 237 N HA -0.214 4.526 4.740 -0.000 0.000 0.186 237 N C 1.884 177.328 175.510 -0.110 0.000 1.019 237 N CA 1.058 54.082 53.050 -0.042 0.000 0.856 237 N CB -0.095 38.356 38.487 -0.061 0.000 0.993 237 N HN 0.253 nan 8.380 nan 0.000 0.426 238 K N 1.383 121.741 120.400 -0.070 0.000 2.097 238 K HA 0.029 4.349 4.320 -0.000 0.000 0.205 238 K C 1.716 178.255 176.600 -0.102 0.000 1.050 238 K CA 0.797 57.022 56.287 -0.104 0.000 0.938 238 K CB -0.239 32.239 32.500 -0.037 0.000 0.718 238 K HN 0.102 nan 8.250 nan 0.000 0.442 239 L N 0.518 121.727 121.223 -0.025 0.000 2.046 239 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 239 L C 2.481 179.140 176.870 -0.352 0.000 1.077 239 L CA 1.495 56.314 54.840 -0.034 0.000 0.747 239 L CB -0.392 41.774 42.059 0.179 0.000 0.896 239 L HN 0.196 nan 8.230 nan 0.000 0.432 240 K N 0.326 120.352 120.400 -0.623 0.000 2.103 240 K HA -0.208 4.112 4.320 -0.000 0.000 0.207 240 K C 2.075 178.222 176.600 -0.756 0.000 1.048 240 K CA 1.341 56.828 56.287 -1.333 0.000 0.930 240 K CB -0.105 31.765 32.500 -1.052 0.000 0.716 240 K HN 0.294 nan 8.250 nan 0.000 0.444 241 A N 0.993 123.548 122.820 -0.441 0.000 2.019 241 A HA -0.145 4.175 4.320 -0.000 0.000 0.219 241 A C 1.719 179.151 177.584 -0.254 0.000 1.164 241 A CA 1.476 53.331 52.037 -0.304 0.000 0.644 241 A CB -0.216 18.647 19.000 -0.228 0.000 0.805 241 A HN 0.327 nan 8.150 nan 0.000 0.449 242 E N -0.675 119.369 120.200 -0.259 0.000 2.166 242 E HA 0.116 4.466 4.350 -0.000 0.000 0.192 242 E C 1.833 178.270 176.600 -0.273 0.000 0.967 242 E CA 0.616 56.919 56.400 -0.162 0.000 0.840 242 E CB -0.135 29.548 29.700 -0.028 0.000 0.795 242 E HN 0.701 nan 8.360 nan 0.000 0.470 243 I N 0.949 121.230 120.570 -0.481 0.000 2.703 243 I HA -0.061 4.109 4.170 -0.000 0.000 0.259 243 I C -0.066 175.876 176.117 -0.292 0.000 1.151 243 I CA 0.138 61.149 61.300 -0.481 0.000 1.470 243 I CB -0.015 37.733 38.000 -0.421 0.000 1.112 243 I HN -0.051 nan 8.210 nan 0.000 0.437 244 N N 1.271 119.686 118.700 -0.475 0.000 2.725 244 N HA -0.223 4.517 4.740 -0.000 0.000 0.251 244 N C 0.273 175.660 175.510 -0.205 0.000 1.031 244 N CA 1.016 53.836 53.050 -0.384 0.000 0.720 244 N CB -1.309 37.058 38.487 -0.200 0.000 0.930 244 N HN 0.658 nan 8.380 nan 0.000 0.543 245 W N 0.357 121.619 121.300 -0.064 0.000 2.421 245 W HA -0.116 4.544 4.660 -0.000 0.000 0.270 245 W C 1.826 178.347 176.519 0.004 0.000 1.233 245 W CA 1.053 58.397 57.345 -0.002 0.000 1.226 245 W CB -1.020 28.383 29.460 -0.095 0.000 1.121 245 W HN 0.326 nan 8.180 nan 0.000 0.579 246 Q N 1.086 120.998 119.800 0.186 0.000 2.297 246 Q HA -0.127 4.213 4.340 -0.000 0.000 0.208 246 Q C 1.416 177.457 176.000 0.068 0.000 0.981 246 Q CA 1.840 57.720 55.803 0.128 0.000 0.876 246 Q CB -0.509 28.217 28.738 -0.020 0.000 0.921 246 Q HN 0.389 nan 8.270 nan 0.000 0.446 247 K N -0.236 120.190 120.400 0.043 0.000 2.374 247 K HA 0.222 4.542 4.320 -0.000 0.000 0.202 247 K C -0.502 176.126 176.600 0.047 0.000 1.040 247 K CA -0.052 56.250 56.287 0.024 0.000 1.085 247 K CB 0.827 33.320 32.500 -0.011 0.000 0.873 247 K HN -0.041 nan 8.250 nan 0.000 0.539 248 K N -0.093 120.362 120.400 0.091 0.000 2.292 248 K HA 0.370 4.690 4.320 -0.000 0.000 0.257 248 K C 0.276 176.928 176.600 0.087 0.000 0.940 248 K CA -0.376 55.967 56.287 0.092 0.000 0.811 248 K CB 1.825 34.408 32.500 0.138 0.000 1.120 248 K HN -0.068 nan 8.250 nan 0.000 0.428 249 A N 2.539 125.385 122.820 0.044 0.000 1.969 249 A HA -0.112 4.208 4.320 -0.000 0.000 0.218 249 A C 0.955 178.549 177.584 0.017 0.000 1.169 249 A CA 1.123 53.176 52.037 0.026 0.000 0.635 249 A CB -0.280 18.722 19.000 0.003 0.000 0.810 249 A HN 0.692 nan 8.150 nan 0.000 0.445 250 N N 0.541 119.240 118.700 -0.001 0.000 2.411 250 N HA 0.104 4.844 4.740 -0.000 0.000 0.259 250 N C 0.133 175.633 175.510 -0.017 0.000 1.103 250 N CA -0.025 52.996 53.050 -0.049 0.000 0.954 250 N CB 0.757 39.174 38.487 -0.115 0.000 1.085 250 N HN 0.003 nan 8.380 nan 0.000 0.485 251 K N 1.829 122.235 120.400 0.010 0.000 2.358 251 K HA 0.198 4.518 4.320 -0.000 0.000 0.197 251 K C -0.470 176.207 176.600 0.128 0.000 1.025 251 K CA -0.048 56.310 56.287 0.118 0.000 1.104 251 K CB -0.007 32.532 32.500 0.066 0.000 0.855 251 K HN 0.490 nan 8.250 nan 0.000 0.531 252 N N 1.049 119.706 118.700 -0.072 0.000 2.434 252 N HA 0.181 4.921 4.740 -0.000 0.000 0.272 252 N C -0.823 174.521 175.510 -0.277 0.000 1.040 252 N CA -0.095 52.907 53.050 -0.079 0.000 0.956 252 N CB 0.674 39.105 38.487 -0.092 0.000 1.108 252 N HN -0.062 nan 8.380 nan 0.000 0.481 253 Y N 0.577 120.889 120.300 0.020 0.000 2.545 253 Y HA 0.518 5.068 4.550 -0.000 0.000 0.348 253 Y C 0.138 176.100 175.900 0.103 0.000 1.002 253 Y CA -0.823 57.307 58.100 0.051 0.000 1.039 253 Y CB 1.689 40.142 38.460 -0.011 0.000 1.271 253 Y HN 0.283 nan 8.280 nan 0.000 0.467 254 I N 3.383 124.135 120.570 0.303 0.000 2.392 254 I HA 0.353 4.523 4.170 -0.000 0.000 0.295 254 I C -1.153 175.132 176.117 0.280 0.000 0.985 254 I CA -0.696 60.791 61.300 0.312 0.000 1.221 254 I CB 1.418 39.584 38.000 0.278 0.000 1.366 254 I HN 0.318 nan 8.210 nan 0.000 0.467 255 L N 7.821 129.190 121.223 0.244 0.000 2.365 255 L HA 0.638 4.978 4.340 -0.000 0.000 0.273 255 L C -1.411 175.544 176.870 0.143 0.000 1.000 255 L CA -0.261 54.670 54.840 0.153 0.000 0.819 255 L CB 1.528 43.628 42.059 0.068 0.000 1.284 255 L HN 0.414 nan 8.230 nan 0.000 0.418 256 L N 5.557 126.849 121.223 0.114 0.000 2.341 256 L HA 0.650 4.990 4.340 -0.000 0.000 0.278 256 L C -0.896 176.004 176.870 0.050 0.000 1.005 256 L CA -1.047 53.834 54.840 0.068 0.000 0.818 256 L CB 1.972 44.072 42.059 0.068 0.000 1.259 256 L HN 0.302 nan 8.230 nan 0.000 0.418 257 V N 2.225 122.145 119.914 0.010 0.000 2.313 257 V HA 0.303 4.423 4.120 -0.000 0.000 0.278 257 V C -0.396 175.688 176.094 -0.018 0.000 1.017 257 V CA -0.517 61.797 62.300 0.023 0.000 0.823 257 V CB 1.339 33.163 31.823 0.001 0.000 1.010 257 V HN 0.752 nan 8.190 nan 0.000 0.443 258 N N 3.845 122.551 118.700 0.011 0.000 2.407 258 N HA 0.598 5.338 4.740 -0.000 0.000 0.277 258 N C 0.053 175.557 175.510 -0.010 0.000 0.995 258 N CA -0.157 52.893 53.050 0.000 0.000 0.903 258 N CB 1.863 40.365 38.487 0.025 0.000 1.218 258 N HN 0.709 nan 8.380 nan 0.000 0.487 259 G N 2.288 111.076 108.800 -0.020 0.000 2.390 259 G HA2 0.322 4.282 3.960 -0.000 0.000 0.270 259 G HA3 0.322 4.282 3.960 -0.000 0.000 0.270 259 G C 0.641 175.544 174.900 0.006 0.000 1.211 259 G CA -0.482 44.604 45.100 -0.023 0.000 0.842 259 G HN 0.699 nan 8.290 nan 0.000 0.519 260 L N 1.853 123.076 121.223 -0.000 0.000 2.592 260 L HA 0.286 4.626 4.340 -0.000 0.000 0.227 260 L C 1.920 178.817 176.870 0.045 0.000 1.127 260 L CA 0.933 55.791 54.840 0.029 0.000 0.884 260 L CB 0.223 42.291 42.059 0.015 0.000 1.065 260 L HN 0.875 nan 8.230 nan 0.000 0.457 261 G N -1.020 107.798 108.800 0.029 0.000 4.205 261 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.200 261 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.200 261 G C 0.798 175.713 174.900 0.024 0.000 1.190 261 G CA 0.358 45.481 45.100 0.039 0.000 0.861 261 G HN 0.194 nan 8.290 nan 0.000 0.326 262 S N 0.796 116.500 115.700 0.007 0.000 2.578 262 S HA 0.369 4.839 4.470 -0.000 0.000 0.231 262 S C 0.516 175.107 174.600 -0.016 0.000 0.994 262 S CA 0.846 59.046 58.200 0.001 0.000 0.956 262 S CB 0.490 63.689 63.200 -0.001 0.000 0.870 262 S HN 0.355 nan 8.310 nan 0.000 0.494 263 T N 4.207 118.745 114.554 -0.027 0.000 2.901 263 T HA 0.379 4.729 4.350 -0.000 0.000 0.301 263 T C 0.602 175.294 174.700 -0.013 0.000 1.012 263 T CA 0.144 62.221 62.100 -0.040 0.000 1.135 263 T CB 1.046 69.875 68.868 -0.066 0.000 0.936 263 T HN 0.613 nan 8.240 nan 0.000 0.539 264 T N 1.440 115.992 114.554 -0.003 0.000 2.849 264 T HA 0.248 4.598 4.350 -0.000 0.000 0.284 264 T C 1.393 176.123 174.700 0.049 0.000 1.004 264 T CA -0.984 61.131 62.100 0.024 0.000 1.021 264 T CB 0.488 69.372 68.868 0.027 0.000 1.013 264 T HN 0.146 nan 8.240 nan 0.000 0.527 265 L N 1.046 122.320 121.223 0.084 0.000 2.083 265 L HA -0.023 4.317 4.340 -0.000 0.000 0.209 265 L C 2.589 179.593 176.870 0.223 0.000 1.083 265 L CA 1.513 56.453 54.840 0.168 0.000 0.752 265 L CB -1.362 40.823 42.059 0.209 0.000 0.899 265 L HN 0.801 nan 8.230 nan 0.000 0.433 266 M N -0.536 119.149 119.600 0.142 0.000 2.108 266 M HA -0.237 4.243 4.480 -0.000 0.000 0.261 266 M C 2.007 178.393 176.300 0.144 0.000 1.066 266 M CA 1.802 57.182 55.300 0.134 0.000 1.107 266 M CB -0.373 32.273 32.600 0.077 0.000 1.356 266 M HN 0.338 nan 8.290 nan 0.000 0.406 267 E N -0.004 120.257 120.200 0.101 0.000 2.107 267 E HA -0.127 4.223 4.350 -0.000 0.000 0.191 267 E C 2.155 178.826 176.600 0.118 0.000 0.982 267 E CA 1.033 57.489 56.400 0.095 0.000 0.809 267 E CB -0.072 29.644 29.700 0.026 0.000 0.756 267 E HN 0.502 nan 8.360 nan 0.000 0.459 268 L N -0.223 121.040 121.223 0.066 0.000 2.027 268 L HA -0.190 4.150 4.340 -0.000 0.000 0.206 268 L C 2.171 179.042 176.870 0.003 0.000 1.074 268 L CA 1.290 56.128 54.840 -0.003 0.000 0.745 268 L CB -0.347 41.622 42.059 -0.150 0.000 0.898 268 L HN 0.213 nan 8.230 nan 0.000 0.433 269 Y N -0.609 119.753 120.300 0.104 0.000 2.314 269 Y HA -0.183 4.367 4.550 -0.000 0.000 0.293 269 Y C 2.881 178.862 175.900 0.136 0.000 1.129 269 Y CA 1.214 59.372 58.100 0.097 0.000 1.201 269 Y CB -0.261 38.229 38.460 0.050 0.000 0.999 269 Y HN 0.118 nan 8.280 nan 0.000 0.541 270 S N -0.024 115.844 115.700 0.280 0.000 2.370 270 S HA -0.211 4.259 4.470 -0.000 0.000 0.226 270 S C 1.749 176.532 174.600 0.305 0.000 1.033 270 S CA 1.394 59.747 58.200 0.255 0.000 1.011 270 S CB -0.638 62.688 63.200 0.210 0.000 0.852 270 S HN 0.418 nan 8.310 nan 0.000 0.457 271 F N 2.439 122.462 119.950 0.121 0.000 2.113 271 F HA -0.117 4.410 4.527 -0.000 0.000 0.297 271 F C 2.573 178.415 175.800 0.069 0.000 1.103 271 F CA 1.643 59.697 58.000 0.090 0.000 1.248 271 F CB -0.890 38.143 39.000 0.055 0.000 0.999 271 F HN 0.157 nan 8.300 nan 0.000 0.475 272 Q N -0.368 119.518 119.800 0.142 0.000 2.133 272 Q HA -0.351 3.989 4.340 -0.000 0.000 0.208 272 Q C 2.143 178.153 176.000 0.016 0.000 0.991 272 Q CA 2.528 58.351 55.803 0.033 0.000 0.867 272 Q CB -1.276 27.492 28.738 0.050 0.000 0.911 272 Q HN 0.610 nan 8.270 nan 0.000 0.417 273 Y N 0.851 121.149 120.300 -0.003 0.000 2.145 273 Y HA -0.223 4.327 4.550 -0.000 0.000 0.286 273 Y C 1.638 177.489 175.900 -0.081 0.000 1.145 273 Y CA 2.287 60.376 58.100 -0.020 0.000 1.148 273 Y CB -0.419 38.053 38.460 0.020 0.000 0.981 273 Y HN 0.240 nan 8.280 nan 0.000 0.507 274 D N -0.416 119.851 120.400 -0.221 0.000 2.117 274 D HA -0.171 4.469 4.640 -0.000 0.000 0.197 274 D C 2.414 178.471 176.300 -0.405 0.000 0.987 274 D CA 1.726 55.515 54.000 -0.352 0.000 0.829 274 D CB -0.366 40.300 40.800 -0.224 0.000 0.961 274 D HN 0.344 nan 8.370 nan 0.000 0.460 275 V N 1.398 121.050 119.914 -0.437 0.000 2.295 275 V HA -0.240 3.880 4.120 -0.000 0.000 0.246 275 V C 2.574 178.501 176.094 -0.278 0.000 1.049 275 V CA 1.177 63.257 62.300 -0.368 0.000 1.024 275 V CB -0.359 31.248 31.823 -0.359 0.000 0.648 275 V HN 0.206 nan 8.190 nan 0.000 0.447 276 M N -0.611 118.841 119.600 -0.248 0.000 2.106 276 M HA -0.167 4.313 4.480 -0.000 0.000 0.259 276 M C 2.355 178.503 176.300 -0.253 0.000 1.068 276 M CA 1.749 56.920 55.300 -0.214 0.000 1.100 276 M CB -1.187 31.323 32.600 -0.149 0.000 1.351 276 M HN 0.293 nan 8.290 nan 0.000 0.404 277 R N 0.381 120.669 120.500 -0.354 0.000 2.081 277 R HA -0.024 4.316 4.340 -0.000 0.000 0.235 277 R C 2.281 178.442 176.300 -0.233 0.000 1.131 277 R CA 1.134 57.040 56.100 -0.323 0.000 0.960 277 R CB -0.927 29.101 30.300 -0.452 0.000 0.856 277 R HN 0.433 nan 8.270 nan 0.000 0.436 278 L N 0.537 121.620 121.223 -0.234 0.000 2.017 278 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 278 L C 2.495 179.246 176.870 -0.198 0.000 1.073 278 L CA 1.146 55.879 54.840 -0.179 0.000 0.745 278 L CB -0.485 41.475 42.059 -0.164 0.000 0.894 278 L HN 0.123 nan 8.230 nan 0.000 0.432 279 L N -0.518 120.552 121.223 -0.256 0.000 2.141 279 L HA -0.195 4.145 4.340 -0.000 0.000 0.209 279 L C 2.582 179.281 176.870 -0.285 0.000 1.094 279 L CA 0.997 55.625 54.840 -0.354 0.000 0.763 279 L CB -0.488 41.340 42.059 -0.385 0.000 0.908 279 L HN 0.355 nan 8.230 nan 0.000 0.437 280 E N 0.894 120.971 120.200 -0.205 0.000 2.058 280 E HA -0.233 4.117 4.350 -0.000 0.000 0.194 280 E C 2.310 178.834 176.600 -0.126 0.000 0.997 280 E CA 1.180 57.490 56.400 -0.149 0.000 0.801 280 E CB -0.045 29.582 29.700 -0.123 0.000 0.746 280 E HN 0.469 nan 8.360 nan 0.000 0.450 281 L N 0.943 122.094 121.223 -0.121 0.000 2.265 281 L HA -0.128 4.212 4.340 -0.000 0.000 0.215 281 L C 2.141 178.972 176.870 -0.065 0.000 1.117 281 L CA 0.654 55.445 54.840 -0.082 0.000 0.782 281 L CB -0.148 41.869 42.059 -0.070 0.000 0.914 281 L HN 0.065 nan 8.230 nan 0.000 0.441 282 E N 0.154 120.290 120.200 -0.106 0.000 2.482 282 E HA -0.002 4.348 4.350 -0.000 0.000 0.196 282 E C 1.548 178.093 176.600 -0.093 0.000 1.047 282 E CA 0.782 57.136 56.400 -0.076 0.000 0.869 282 E CB 0.186 29.743 29.700 -0.238 0.000 0.836 282 E HN 0.474 nan 8.360 nan 0.000 0.520 283 G N 1.020 109.756 108.800 -0.107 0.000 2.132 283 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.234 283 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.234 283 G C 0.192 175.043 174.900 -0.081 0.000 0.989 283 G CA 0.202 45.264 45.100 -0.063 0.000 0.676 283 G HN 0.176 nan 8.290 nan 0.000 0.522 284 L N 0.362 121.485 121.223 -0.168 0.000 2.375 284 L HA 0.726 5.066 4.340 -0.000 0.000 0.268 284 L C 0.362 177.192 176.870 -0.067 0.000 1.058 284 L CA -0.770 53.988 54.840 -0.137 0.000 0.803 284 L CB 1.864 43.700 42.059 -0.370 0.000 1.212 284 L HN 0.087 nan 8.230 nan 0.000 0.451 285 S N 0.895 116.606 115.700 0.018 0.000 2.566 285 S HA 0.349 4.819 4.470 -0.000 0.000 0.324 285 S C -0.287 174.345 174.600 0.054 0.000 1.081 285 S CA -0.532 57.677 58.200 0.014 0.000 1.105 285 S CB 1.556 64.768 63.200 0.020 0.000 0.981 285 S HN 0.272 nan 8.310 nan 0.000 0.464 286 V N 5.531 125.459 119.914 0.023 0.000 2.387 286 V HA 0.183 4.303 4.120 -0.000 0.000 0.260 286 V C 0.916 177.054 176.094 0.073 0.000 1.054 286 V CA -0.071 62.264 62.300 0.059 0.000 0.967 286 V CB 0.577 32.404 31.823 0.006 0.000 1.036 286 V HN 0.702 nan 8.190 nan 0.000 0.481 287 K N 3.811 124.286 120.400 0.124 0.000 2.393 287 K HA 0.270 4.590 4.320 -0.000 0.000 0.193 287 K C -0.233 176.509 176.600 0.236 0.000 1.026 287 K CA 0.450 56.819 56.287 0.137 0.000 1.064 287 K CB 0.300 32.877 32.500 0.127 0.000 0.833 287 K HN 0.545 nan 8.250 nan 0.000 0.521 288 F N 0.568 120.567 119.950 0.082 0.000 2.622 288 F HA 0.287 4.814 4.527 -0.000 0.000 0.318 288 F C -1.380 174.472 175.800 0.087 0.000 1.135 288 F CA -1.289 56.772 58.000 0.102 0.000 1.015 288 F CB 1.005 40.095 39.000 0.149 0.000 1.275 288 F HN 0.066 nan 8.300 nan 0.000 0.457 289 C N 3.627 122.642 119.300 -0.475 0.000 3.090 289 C HA 0.915 5.375 4.460 -0.000 0.000 0.305 289 C C -1.290 173.414 174.990 -0.477 0.000 1.292 289 C CA -1.106 57.748 59.018 -0.272 0.000 1.482 289 C CB 1.516 29.188 27.740 -0.115 0.000 1.897 289 C HN 1.089 nan 8.230 nan 0.000 0.469 290 K N 1.359 121.638 120.400 -0.201 0.000 2.501 290 K HA 0.784 5.104 4.320 -0.000 0.000 0.252 290 K C -1.899 174.610 176.600 -0.151 0.000 0.934 290 K CA -0.389 55.769 56.287 -0.214 0.000 0.797 290 K CB 2.220 34.582 32.500 -0.229 0.000 1.270 290 K HN 0.776 nan 8.250 nan 0.000 0.431 291 V N 2.413 122.227 119.914 -0.166 0.000 2.709 291 V HA 0.895 5.015 4.120 -0.000 0.000 0.308 291 V C 0.149 176.126 176.094 -0.196 0.000 1.062 291 V CA -0.024 62.133 62.300 -0.238 0.000 0.901 291 V CB 1.348 32.864 31.823 -0.511 0.000 1.003 291 V HN 1.087 nan 8.190 nan 0.000 0.425 292 G N 3.348 112.054 108.800 -0.157 0.000 2.345 292 G HA2 0.095 4.055 3.960 -0.000 0.000 0.285 292 G HA3 0.095 4.055 3.960 -0.000 0.000 0.285 292 G C -1.563 173.321 174.900 -0.028 0.000 1.297 292 G CA -0.927 44.127 45.100 -0.076 0.000 0.875 292 G HN 0.484 nan 8.290 nan 0.000 0.506 293 N N 1.512 120.220 118.700 0.015 0.000 2.448 293 N HA 0.387 5.127 4.740 -0.000 0.000 0.250 293 N C 1.311 176.863 175.510 0.070 0.000 1.136 293 N CA -0.181 52.893 53.050 0.040 0.000 0.953 293 N CB 0.780 39.298 38.487 0.053 0.000 1.251 293 N HN 0.445 nan 8.380 nan 0.000 0.502 294 L N 0.257 121.529 121.223 0.082 0.000 2.357 294 L HA 0.374 4.714 4.340 -0.000 0.000 0.211 294 L C 0.753 177.749 176.870 0.210 0.000 1.075 294 L CA 0.482 55.419 54.840 0.161 0.000 0.830 294 L CB 0.172 42.295 42.059 0.106 0.000 0.996 294 L HN 0.345 nan 8.230 nan 0.000 0.467 295 M N 1.002 120.681 119.600 0.131 0.000 2.234 295 M HA 0.312 4.792 4.480 -0.000 0.000 0.267 295 M C -0.684 175.694 176.300 0.130 0.000 1.022 295 M CA -0.325 55.051 55.300 0.127 0.000 0.993 295 M CB 1.829 34.467 32.600 0.064 0.000 1.836 295 M HN 0.056 nan 8.290 nan 0.000 0.479 296 T N 0.244 114.906 114.554 0.179 0.000 2.893 296 T HA 0.658 5.008 4.350 -0.000 0.000 0.279 296 T C -0.209 174.658 174.700 0.278 0.000 0.991 296 T CA -0.817 61.384 62.100 0.170 0.000 0.950 296 T CB 1.671 70.614 68.868 0.125 0.000 1.223 296 T HN 0.576 nan 8.240 nan 0.000 0.585 297 S N -0.265 115.563 115.700 0.213 0.000 2.524 297 S HA 0.481 4.951 4.470 -0.000 0.000 0.227 297 S C 0.576 175.315 174.600 0.232 0.000 1.304 297 S CA -0.511 57.851 58.200 0.269 0.000 1.185 297 S CB -1.469 61.838 63.200 0.178 0.000 1.104 297 S HN 1.026 nan 8.310 nan 0.000 0.475 298 C N 2.572 121.985 119.300 0.187 0.000 0.194 298 C HA -0.272 4.188 4.460 -0.000 0.000 0.018 298 C C 1.235 176.268 174.990 0.072 0.000 0.176 298 C CA 1.634 60.699 59.018 0.077 0.000 0.500 298 C CB -1.407 26.378 27.740 0.076 0.000 3.212 298 C HN 0.955 nan 8.230 nan 0.000 1.118 299 D N 1.245 121.683 120.400 0.063 0.000 2.643 299 D HA 0.292 4.932 4.640 -0.000 0.000 0.244 299 D C 0.026 176.347 176.300 0.036 0.000 1.257 299 D CA -0.105 53.922 54.000 0.045 0.000 0.831 299 D CB -0.598 40.222 40.800 0.033 0.000 1.043 299 D HN 0.779 nan 8.370 nan 0.000 0.488 300 M N 0.755 120.385 119.600 0.050 0.000 2.251 300 M HA 0.039 4.519 4.480 -0.000 0.000 0.343 300 M C -0.438 175.859 176.300 -0.006 0.000 1.245 300 M CA 0.374 55.690 55.300 0.027 0.000 1.061 300 M CB 0.538 33.161 32.600 0.040 0.000 1.723 300 M HN -0.186 nan 8.290 nan 0.000 0.449 301 S N 3.985 119.665 115.700 -0.033 0.000 2.485 301 S HA 0.626 5.096 4.470 -0.000 0.000 0.312 301 S C 0.001 174.547 174.600 -0.090 0.000 1.102 301 S CA -0.192 57.969 58.200 -0.065 0.000 1.066 301 S CB 0.018 63.166 63.200 -0.088 0.000 1.102 301 S HN 0.909 nan 8.310 nan 0.000 0.519 302 G N 2.222 110.969 108.800 -0.089 0.000 2.550 302 G HA2 0.632 4.592 3.960 -0.000 0.000 0.293 302 G HA3 0.632 4.592 3.960 -0.000 0.000 0.293 302 G C -1.763 173.063 174.900 -0.124 0.000 1.402 302 G CA -0.693 44.335 45.100 -0.119 0.000 0.784 302 G HN 0.514 nan 8.290 nan 0.000 0.482 303 I N 0.699 121.177 120.570 -0.154 0.000 2.686 303 I HA 0.565 4.735 4.170 -0.000 0.000 0.295 303 I C 0.021 176.114 176.117 -0.039 0.000 1.114 303 I CA -0.929 60.292 61.300 -0.132 0.000 1.038 303 I CB 2.598 40.410 38.000 -0.315 0.000 1.238 303 I HN 0.664 nan 8.210 nan 0.000 0.420 304 S N 5.804 121.516 115.700 0.020 0.000 2.566 304 S HA 0.826 5.296 4.470 -0.000 0.000 0.298 304 S C -0.987 173.681 174.600 0.113 0.000 1.083 304 S CA -0.828 57.416 58.200 0.073 0.000 0.978 304 S CB 1.819 65.056 63.200 0.063 0.000 1.073 304 S HN 0.491 nan 8.310 nan 0.000 0.491 305 L N 1.873 123.186 121.223 0.151 0.000 2.341 305 L HA 0.578 4.918 4.340 -0.000 0.000 0.278 305 L C -0.354 176.600 176.870 0.140 0.000 1.005 305 L CA -0.508 54.424 54.840 0.153 0.000 0.818 305 L CB 2.205 44.374 42.059 0.182 0.000 1.259 305 L HN 0.725 nan 8.230 nan 0.000 0.418 306 T N 4.076 118.706 114.554 0.126 0.000 2.829 306 T HA 0.673 5.023 4.350 -0.000 0.000 0.280 306 T C -0.405 174.395 174.700 0.167 0.000 0.999 306 T CA -0.419 61.767 62.100 0.144 0.000 0.983 306 T CB 1.576 70.513 68.868 0.114 0.000 0.968 306 T HN 0.281 nan 8.240 nan 0.000 0.446 307 L N 2.054 123.412 121.223 0.225 0.000 2.362 307 L HA 0.778 5.118 4.340 -0.000 0.000 0.271 307 L C -0.690 176.414 176.870 0.389 0.000 1.002 307 L CA -0.861 54.141 54.840 0.269 0.000 0.818 307 L CB 2.028 44.198 42.059 0.185 0.000 1.298 307 L HN 0.731 nan 8.230 nan 0.000 0.420 308 C N 1.853 121.412 119.300 0.432 0.000 2.716 308 C HA 0.449 4.909 4.460 -0.000 0.000 0.366 308 C C 0.172 175.341 174.990 0.299 0.000 1.073 308 C CA -0.618 58.629 59.018 0.381 0.000 1.260 308 C CB 1.472 29.361 27.740 0.248 0.000 1.755 308 C HN 0.860 nan 8.230 nan 0.000 0.475 309 S N 3.496 119.291 115.700 0.158 0.000 2.552 309 S HA 0.236 4.706 4.470 -0.000 0.000 0.289 309 S C 0.252 174.812 174.600 -0.068 0.000 1.304 309 S CA -0.140 57.889 58.200 -0.285 0.000 1.063 309 S CB 0.515 63.612 63.200 -0.171 0.000 0.848 309 S HN 0.875 nan 8.310 nan 0.000 0.499 310 V N 7.752 127.545 119.914 -0.201 0.000 2.055 310 V HA 0.102 4.222 4.120 -0.000 0.000 0.248 310 V C 1.608 177.464 176.094 -0.397 0.000 1.476 310 V CA 0.168 62.383 62.300 -0.142 0.000 1.417 310 V CB -0.469 31.296 31.823 -0.096 0.000 1.465 310 V HN 0.949 nan 8.190 nan 0.000 0.502 311 K N 1.788 121.785 120.400 -0.672 0.000 2.155 311 K HA -0.087 4.233 4.320 -0.000 0.000 0.203 311 K C 0.624 176.728 176.600 -0.825 0.000 1.052 311 K CA 1.054 56.920 56.287 -0.702 0.000 0.948 311 K CB 0.314 32.413 32.500 -0.669 0.000 0.728 311 K HN 0.608 nan 8.250 nan 0.000 0.448 312 D N -0.415 119.189 120.400 -1.326 0.000 2.391 312 D HA 0.199 4.839 4.640 -0.000 0.000 0.245 312 D C -2.192 173.730 176.300 -0.630 0.000 1.069 312 D CA -2.653 50.796 54.000 -0.917 0.000 0.831 312 D CB 2.042 42.220 40.800 -1.037 0.000 1.204 312 D HN -0.182 nan 8.370 nan 0.000 0.503 313 P HA -0.129 nan 4.420 nan 0.000 0.219 313 P C 1.038 178.228 177.300 -0.183 0.000 1.146 313 P CA 1.053 64.027 63.100 -0.211 0.000 0.808 313 P CB 0.371 31.979 31.700 -0.153 0.000 0.779 314 K N -1.292 118.965 120.400 -0.239 0.000 2.209 314 K HA -0.147 4.173 4.320 -0.000 0.000 0.204 314 K C 1.493 177.881 176.600 -0.354 0.000 1.048 314 K CA 1.099 57.194 56.287 -0.319 0.000 0.940 314 K CB -0.778 31.514 32.500 -0.346 0.000 0.729 314 K HN 0.057 nan 8.250 nan 0.000 0.451 315 W N 0.782 121.900 121.300 -0.304 0.000 2.364 315 W HA -0.081 4.579 4.660 -0.000 0.000 0.281 315 W C 1.502 177.918 176.519 -0.171 0.000 1.219 315 W CA 0.644 57.895 57.345 -0.157 0.000 1.220 315 W CB -0.774 28.644 29.460 -0.071 0.000 1.127 315 W HN 0.103 nan 8.180 nan 0.000 0.556 316 L N -0.280 120.972 121.223 0.049 0.000 2.056 316 L HA -0.211 4.129 4.340 -0.000 0.000 0.207 316 L C 2.146 178.994 176.870 -0.037 0.000 1.078 316 L CA 1.357 56.206 54.840 0.016 0.000 0.749 316 L CB -0.803 41.288 42.059 0.054 0.000 0.901 316 L HN -0.153 nan 8.230 nan 0.000 0.433 317 D N -0.374 119.957 120.400 -0.115 0.000 2.104 317 D HA -0.217 4.423 4.640 -0.000 0.000 0.194 317 D C 2.116 178.366 176.300 -0.083 0.000 0.994 317 D CA 1.557 55.481 54.000 -0.126 0.000 0.830 317 D CB -0.403 40.278 40.800 -0.198 0.000 0.959 317 D HN 0.375 nan 8.370 nan 0.000 0.452 318 Y N 0.593 120.869 120.300 -0.040 0.000 2.207 318 Y HA -0.112 4.438 4.550 -0.000 0.000 0.287 318 Y C 2.499 178.263 175.900 -0.226 0.000 1.156 318 Y CA 0.073 58.108 58.100 -0.107 0.000 1.182 318 Y CB -0.160 38.245 38.460 -0.091 0.000 0.979 318 Y HN -0.054 nan 8.280 nan 0.000 0.521 319 L N -0.212 120.940 121.223 -0.119 0.000 2.217 319 L HA -0.174 4.166 4.340 -0.000 0.000 0.211 319 L C 1.632 178.413 176.870 -0.150 0.000 1.107 319 L CA 0.780 55.422 54.840 -0.330 0.000 0.783 319 L CB -0.337 41.298 42.059 -0.706 0.000 0.919 319 L HN 0.296 nan 8.230 nan 0.000 0.442 320 N N -0.711 117.929 118.700 -0.100 0.000 2.353 320 N HA 0.022 4.762 4.740 -0.000 0.000 0.185 320 N C 0.341 175.655 175.510 -0.326 0.000 1.098 320 N CA 0.165 53.153 53.050 -0.104 0.000 0.872 320 N CB 0.671 39.013 38.487 -0.242 0.000 0.970 320 N HN 0.003 nan 8.380 nan 0.000 0.467 321 V N 2.851 122.629 119.914 -0.227 0.000 2.775 321 V HA 0.165 4.285 4.120 -0.000 0.000 0.299 321 V C -2.086 173.982 176.094 -0.043 0.000 1.062 321 V CA -1.503 60.703 62.300 -0.156 0.000 1.063 321 V CB 1.334 33.120 31.823 -0.061 0.000 0.994 321 V HN 0.032 nan 8.190 nan 0.000 0.483 322 P HA 0.354 nan 4.420 nan 0.000 0.275 322 P C -0.887 176.438 177.300 0.042 0.000 1.228 322 P CA -0.023 63.117 63.100 0.066 0.000 0.786 322 P CB 0.679 32.314 31.700 -0.109 0.000 0.927 323 T N 0.167 114.780 114.554 0.097 0.000 2.907 323 T HA 0.558 4.908 4.350 -0.000 0.000 0.290 323 T C 1.075 175.839 174.700 0.106 0.000 1.066 323 T CA -0.546 61.589 62.100 0.058 0.000 1.012 323 T CB 1.763 70.636 68.868 0.008 0.000 1.184 323 T HN 0.361 nan 8.240 nan 0.000 0.522 324 G N -0.332 108.513 108.800 0.074 0.000 3.337 324 G HA2 0.485 4.445 3.960 -0.000 0.000 0.246 324 G HA3 0.485 4.445 3.960 -0.000 0.000 0.246 324 G C 0.379 175.312 174.900 0.054 0.000 1.131 324 G CA -0.163 44.986 45.100 0.081 0.000 0.773 324 G HN 0.962 nan 8.290 nan 0.000 0.544 325 A N 0.582 123.431 122.820 0.047 0.000 2.328 325 A HA 0.531 4.851 4.320 -0.000 0.000 0.284 325 A C 0.896 178.439 177.584 -0.068 0.000 1.160 325 A CA -0.688 51.326 52.037 -0.039 0.000 0.818 325 A CB 0.260 19.259 19.000 -0.001 0.000 1.087 325 A HN 0.594 nan 8.150 nan 0.000 0.504 326 F N 1.587 121.384 119.950 -0.256 0.000 2.365 326 F HA 0.134 4.661 4.527 -0.000 0.000 0.300 326 F C 1.475 177.198 175.800 -0.127 0.000 1.090 326 F CA 1.115 58.926 58.000 -0.313 0.000 1.408 326 F CB -0.327 38.178 39.000 -0.826 0.000 1.060 326 F HN 0.401 nan 8.300 nan 0.000 0.534 327 A N -1.661 120.923 122.820 -0.393 0.000 2.387 327 A HA 0.136 4.456 4.320 -0.000 0.000 0.234 327 A C 0.364 178.020 177.584 0.119 0.000 1.253 327 A CA -0.171 51.747 52.037 -0.198 0.000 0.894 327 A CB -0.726 17.906 19.000 -0.612 0.000 0.963 327 A HN 0.596 nan 8.150 nan 0.000 0.508 328 W N 0.519 121.843 121.300 0.041 0.000 1.713 328 W HA 0.422 5.081 4.660 -0.000 0.000 0.303 328 W C -0.745 175.878 176.519 0.173 0.000 0.915 328 W CA -0.656 56.796 57.345 0.178 0.000 1.751 328 W CB 0.228 29.845 29.460 0.262 0.000 1.955 328 W HN 0.131 nan 8.180 nan 0.000 0.405 329 L N 1.583 123.058 121.223 0.420 0.000 2.567 329 L HA 0.046 4.386 4.340 -0.000 0.000 0.225 329 L C 1.686 178.841 176.870 0.476 0.000 1.119 329 L CA 0.503 55.576 54.840 0.388 0.000 0.871 329 L CB -0.113 42.120 42.059 0.291 0.000 1.036 329 L HN 0.032 nan 8.230 nan 0.000 0.459 330 E N 1.149 121.639 120.200 0.484 0.000 2.349 330 E HA 0.281 4.631 4.350 -0.000 0.000 0.262 330 E C -0.959 175.901 176.600 0.434 0.000 1.088 330 E CA -0.214 56.462 56.400 0.460 0.000 0.899 330 E CB 1.142 31.044 29.700 0.337 0.000 1.044 330 E HN 0.358 nan 8.360 nan 0.000 0.420 331 H N -2.194 117.045 119.070 0.283 0.000 2.967 331 H HA 0.219 4.775 4.556 -0.000 0.000 0.318 331 H C 0.306 175.550 175.328 -0.140 0.000 1.375 331 H CA -0.495 55.590 56.048 0.062 0.000 1.132 331 H CB -0.059 29.686 29.762 -0.029 0.000 1.848 331 H HN 0.609 nan 8.280 nan 0.000 0.524 332 H N -0.840 118.095 119.070 -0.225 0.000 2.545 332 H HA -0.028 4.528 4.556 -0.000 0.000 0.282 332 H C 0.869 175.855 175.328 -0.569 0.000 1.020 332 H CA 1.579 57.083 56.048 -0.906 0.000 1.243 332 H CB -0.722 28.820 29.762 -0.366 0.000 1.377 332 H HN 0.670 nan 8.280 nan 0.000 0.581 333 H N 0.874 120.039 119.070 0.159 0.000 2.456 333 H HA -0.079 4.477 4.556 -0.000 0.000 0.296 333 H C 1.595 176.956 175.328 0.056 0.000 1.079 333 H CA 1.375 57.457 56.048 0.057 0.000 1.322 333 H CB -0.294 29.526 29.762 0.096 0.000 1.388 333 H HN 0.702 nan 8.280 nan 0.000 0.538 334 H N -0.414 118.727 119.070 0.118 0.000 2.353 334 H HA -0.106 4.450 4.556 -0.000 0.000 0.298 334 H C 0.831 176.259 175.328 0.166 0.000 1.103 334 H CA 0.695 56.779 56.048 0.059 0.000 1.293 334 H CB -0.125 29.619 29.762 -0.031 0.000 1.372 334 H HN 0.524 nan 8.280 nan 0.000 0.501 335 H N 0.000 119.205 119.070 0.225 0.000 2.539 335 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 335 H CA 0.000 56.138 56.048 0.149 0.000 1.023 335 H CB 0.000 29.845 29.762 0.139 0.000 1.292 335 H HN 0.000 nan 8.280 nan 0.000 0.496