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 3dy3_1_W DATA FIRST_RESID -8 DATA SEQUENCE SDPSSINGXG IVVAMTGKSC KAIACDLRLG SQSLGVSNKF EKIFHXYGHV DATA SEQUENCE FLGITGLATD VTTLNEMFRY KTNLYKLKEE RAIEPETFTQ LVSSSLYERR DATA SEQUENCE FGPYFVGPVV AGINGKPFIA GFDLIGCIDE ADFIVSGTAS DQLFGMCESL DATA SEQUENCE YEPNLEPEDL FETISQALLN AADRDALSGW GAVVYIIKXK DEVVKRYLKM DATA SEQUENCE RQD 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 -8 S HA 0.000 nan 4.470 nan 0.000 0.327 -8 S C 0.000 174.526 174.600 -0.123 0.000 1.055 -8 S CA 0.000 58.150 58.200 -0.084 0.000 1.107 -8 S CB 0.000 63.164 63.200 -0.060 0.000 0.593 -7 D N 4.415 124.752 120.400 -0.104 0.000 2.349 -7 D HA 0.266 4.906 4.640 0.000 0.000 0.266 -7 D C -1.953 174.246 176.300 -0.167 0.000 1.293 -7 D CA -1.550 52.375 54.000 -0.125 0.000 0.926 -7 D CB 1.167 41.928 40.800 -0.065 0.000 1.090 -7 D HN -0.030 nan 8.370 nan 0.000 0.502 -6 P HA -0.106 nan 4.420 nan 0.000 0.217 -6 P C 0.884 178.106 177.300 -0.130 0.000 1.148 -6 P CA 0.881 63.771 63.100 -0.350 0.000 0.828 -6 P CB 0.288 31.405 31.700 -0.972 0.000 0.783 -5 S N -1.739 113.924 115.700 -0.062 0.000 2.603 -5 S HA 0.064 4.534 4.470 0.000 0.000 0.220 -5 S C 1.153 175.761 174.600 0.013 0.000 0.967 -5 S CA 0.562 58.785 58.200 0.037 0.000 0.920 -5 S CB -0.362 62.891 63.200 0.088 0.000 0.773 -5 S HN 0.085 nan 8.310 nan 0.000 0.529 -4 S N 0.352 116.037 115.700 -0.025 0.000 2.855 -4 S HA 0.408 4.878 4.470 0.000 0.000 0.249 -4 S C 0.932 175.505 174.600 -0.046 0.000 1.033 -4 S CA -0.343 57.842 58.200 -0.027 0.000 1.038 -4 S CB 0.142 63.326 63.200 -0.026 0.000 0.960 -4 S HN 0.356 nan 8.310 nan 0.000 0.548 -3 I N 1.309 121.848 120.570 -0.052 0.000 2.556 -3 I HA 0.038 4.208 4.170 0.000 0.000 0.251 -3 I C 1.651 177.724 176.117 -0.073 0.000 1.105 -3 I CA 0.970 62.232 61.300 -0.064 0.000 1.436 -3 I CB -0.026 37.933 38.000 -0.069 0.000 1.139 -3 I HN 0.261 nan 8.210 nan 0.000 0.438 -2 N N 0.029 118.687 118.700 -0.070 0.000 2.402 -2 N HA 0.195 4.935 4.740 0.000 0.000 0.174 -2 N C 0.769 176.229 175.510 -0.084 0.000 1.027 -2 N CA 0.511 53.500 53.050 -0.102 0.000 0.891 -2 N CB 0.456 38.862 38.487 -0.135 0.000 1.016 -2 N HN 0.359 nan 8.380 nan 0.000 0.439 2 I N -2.411 118.202 120.570 0.071 0.000 3.006 2 I HA 0.904 5.074 4.170 0.000 0.000 0.306 2 I C -1.183 174.965 176.117 0.051 0.000 1.250 2 I CA -1.448 59.882 61.300 0.050 0.000 0.996 2 I CB 2.152 40.163 38.000 0.020 0.000 1.261 2 I HN 0.474 nan 8.210 nan 0.000 0.442 3 V N 3.102 123.038 119.914 0.037 0.000 3.049 3 V HA 0.739 4.859 4.120 0.000 0.000 0.309 3 V C -1.056 175.040 176.094 0.004 0.000 1.148 3 V CA -0.710 61.612 62.300 0.037 0.000 0.990 3 V CB 2.518 34.385 31.823 0.073 0.000 1.039 3 V HN 0.679 nan 8.190 nan 0.000 0.430 4 V N 2.298 122.212 119.914 -0.000 0.000 2.932 4 V HA 0.970 5.090 4.120 0.000 0.000 0.307 4 V C -0.946 175.150 176.094 0.003 0.000 1.147 4 V CA 0.177 62.463 62.300 -0.023 0.000 0.951 4 V CB 2.082 33.868 31.823 -0.062 0.000 1.031 4 V HN 1.440 nan 8.190 nan 0.000 0.426 5 A N 7.045 129.871 122.820 0.011 0.000 2.414 5 A HA 0.991 5.311 4.320 0.000 0.000 0.306 5 A C -0.978 176.630 177.584 0.041 0.000 1.054 5 A CA -0.669 51.383 52.037 0.024 0.000 0.724 5 A CB 2.023 21.037 19.000 0.022 0.000 1.267 5 A HN 0.934 nan 8.150 nan 0.000 0.418 6 M N 1.161 120.796 119.600 0.058 0.000 2.550 6 M HA 0.485 4.965 4.480 0.000 0.000 0.292 6 M C -0.290 176.083 176.300 0.122 0.000 1.221 6 M CA -0.473 54.892 55.300 0.109 0.000 0.873 6 M CB 2.952 35.667 32.600 0.192 0.000 1.727 6 M HN 0.867 nan 8.290 nan 0.000 0.459 7 T N -0.814 113.844 114.554 0.173 0.000 2.859 7 T HA 0.897 5.247 4.350 0.000 0.000 0.281 7 T C -0.147 174.690 174.700 0.227 0.000 1.005 7 T CA -0.633 61.562 62.100 0.158 0.000 1.025 7 T CB 1.815 70.747 68.868 0.106 0.000 0.977 7 T HN 0.809 nan 8.240 nan 0.000 0.458 8 G N 0.771 109.652 108.800 0.135 0.000 3.022 8 G HA2 0.556 4.516 3.960 0.000 0.000 0.284 8 G HA3 0.556 4.516 3.960 0.000 0.000 0.284 8 G C -1.088 173.851 174.900 0.064 0.000 1.375 8 G CA -1.137 44.018 45.100 0.092 0.000 0.902 8 G HN 0.739 nan 8.290 nan 0.000 0.538 9 K N 0.967 121.389 120.400 0.037 0.000 2.351 9 K HA 0.259 4.579 4.320 0.000 0.000 0.287 9 K C 1.592 178.212 176.600 0.033 0.000 1.068 9 K CA 1.063 57.368 56.287 0.031 0.000 0.998 9 K CB -0.107 32.402 32.500 0.016 0.000 0.968 9 K HN 0.867 nan 8.250 nan 0.000 0.464 10 S N 2.537 118.254 115.700 0.028 0.000 2.287 10 S HA -0.436 4.034 4.470 0.000 0.000 0.522 10 S C 1.713 176.335 174.600 0.036 0.000 0.946 10 S CA 2.108 60.328 58.200 0.033 0.000 3.250 10 S CB -1.955 61.270 63.200 0.042 0.000 2.279 10 S HN 1.065 nan 8.310 nan 0.000 0.548 11 C N 3.427 122.757 119.300 0.050 0.000 2.614 11 C HA 0.564 5.024 4.460 0.000 0.000 0.299 11 C C 0.902 175.927 174.990 0.058 0.000 1.293 11 C CA -0.610 58.435 59.018 0.046 0.000 1.713 11 C CB -1.924 25.836 27.740 0.033 0.000 1.890 11 C HN 0.772 nan 8.230 nan 0.000 0.602 12 K N 2.166 122.409 120.400 -0.262 0.000 2.402 12 K HA 0.433 4.753 4.320 0.000 0.000 0.279 12 K C 0.614 177.087 176.600 -0.212 0.000 1.082 12 K CA 0.761 56.930 56.287 -0.198 0.000 1.080 12 K CB -0.100 32.336 32.500 -0.108 0.000 0.899 12 K HN 0.957 nan 8.250 nan 0.000 0.469 13 A N 3.123 125.957 122.820 0.023 0.000 2.598 13 A HA -0.189 4.131 4.320 0.000 0.000 0.678 13 A C -0.334 177.256 177.584 0.010 0.000 1.018 13 A CA 0.499 52.545 52.037 0.016 0.000 1.181 13 A CB -0.692 18.343 19.000 0.058 0.000 3.481 13 A HN 0.984 nan 8.150 nan 0.000 0.561 14 I N 0.929 121.504 120.570 0.008 0.000 2.610 14 I HA 0.705 4.875 4.170 0.000 0.000 0.289 14 I C -0.004 176.163 176.117 0.083 0.000 1.163 14 I CA 0.118 61.432 61.300 0.024 0.000 1.044 14 I CB 1.715 39.707 38.000 -0.013 0.000 1.251 14 I HN 1.751 nan 8.210 nan 0.000 0.424 15 A N 5.960 128.812 122.820 0.054 0.000 2.479 15 A HA 0.950 5.270 4.320 0.000 0.000 0.296 15 A C -1.134 176.468 177.584 0.031 0.000 1.121 15 A CA -0.413 51.653 52.037 0.047 0.000 0.743 15 A CB 1.514 20.510 19.000 -0.007 0.000 1.323 15 A HN 1.091 nan 8.150 nan 0.000 0.415 16 C N 0.480 119.791 119.300 0.019 0.000 3.239 16 C HA 0.806 5.266 4.460 0.000 0.000 0.317 16 C C -0.675 174.327 174.990 0.020 0.000 1.310 16 C CA -0.498 58.535 59.018 0.024 0.000 1.371 16 C CB 1.119 28.878 27.740 0.031 0.000 1.714 16 C HN 1.066 nan 8.230 nan 0.000 0.473 17 D N 0.952 121.382 120.400 0.051 0.000 2.447 17 D HA 0.341 4.981 4.640 0.000 0.000 0.265 17 D C 0.333 176.702 176.300 0.115 0.000 1.250 17 D CA -0.663 53.383 54.000 0.077 0.000 1.046 17 D CB 0.601 41.454 40.800 0.089 0.000 1.095 17 D HN 0.721 nan 8.370 nan 0.000 0.555 18 L N -1.697 119.629 121.223 0.170 0.000 3.016 18 L HA 0.253 4.593 4.340 0.000 0.000 0.267 18 L C 1.141 178.200 176.870 0.315 0.000 1.182 18 L CA -0.524 54.450 54.840 0.223 0.000 0.997 18 L CB 0.107 42.289 42.059 0.206 0.000 1.354 18 L HN 0.211 nan 8.230 nan 0.000 0.569 19 R N 1.934 122.601 120.500 0.278 0.000 2.539 19 R HA 0.384 4.724 4.340 0.000 0.000 0.275 19 R C -1.008 175.379 176.300 0.145 0.000 1.077 19 R CA -0.125 56.116 56.100 0.235 0.000 1.097 19 R CB 0.869 31.207 30.300 0.063 0.000 1.018 19 R HN -0.044 nan 8.270 nan 0.000 0.483 20 L N 4.123 125.381 121.223 0.059 0.000 2.555 20 L HA 0.538 4.878 4.340 0.000 0.000 0.264 20 L C -1.160 175.633 176.870 -0.129 0.000 0.972 20 L CA -0.010 54.755 54.840 -0.125 0.000 0.876 20 L CB 1.130 43.052 42.059 -0.227 0.000 1.216 20 L HN 0.881 nan 8.230 nan 0.000 0.415 21 G N 1.811 110.509 108.800 -0.171 0.000 2.788 21 G HA2 0.552 4.512 3.960 0.000 0.000 0.293 21 G HA3 0.552 4.512 3.960 0.000 0.000 0.293 21 G C -1.244 173.576 174.900 -0.133 0.000 1.305 21 G CA -0.517 44.477 45.100 -0.177 0.000 1.005 21 G HN 0.493 nan 8.290 nan 0.000 0.496 22 S N 0.049 115.681 115.700 -0.112 0.000 2.389 22 S HA 0.448 4.918 4.470 0.000 0.000 0.201 22 S C 0.194 174.745 174.600 -0.080 0.000 1.422 22 S CA -0.315 57.835 58.200 -0.083 0.000 1.216 22 S CB -0.618 62.546 63.200 -0.060 0.000 1.130 22 S HN 0.710 nan 8.310 nan 0.000 0.465 23 Q N 0.926 120.676 119.800 -0.083 0.000 1.254 23 Q HA -0.220 4.120 4.340 0.000 0.000 0.302 23 Q C 1.523 177.467 176.000 -0.094 0.000 0.983 23 Q CA 1.687 57.445 55.803 -0.076 0.000 0.783 23 Q CB -2.333 26.369 28.738 -0.059 0.000 3.906 23 Q HN 0.913 nan 8.270 nan 0.000 0.494 24 S N 0.574 116.226 115.700 -0.080 0.000 2.382 24 S HA -0.054 4.416 4.470 0.000 0.000 0.228 24 S C 1.168 175.696 174.600 -0.119 0.000 1.027 24 S CA 1.210 59.356 58.200 -0.090 0.000 0.991 24 S CB -0.222 62.941 63.200 -0.061 0.000 0.823 24 S HN 0.376 nan 8.310 nan 0.000 0.469 25 L N 3.290 124.454 121.223 -0.099 0.000 2.500 25 L HA 0.479 4.819 4.340 0.000 0.000 0.272 25 L C 0.631 177.397 176.870 -0.174 0.000 1.149 25 L CA 0.087 54.868 54.840 -0.099 0.000 0.897 25 L CB -0.164 41.864 42.059 -0.050 0.000 1.178 25 L HN 0.250 nan 8.230 nan 0.000 0.473 26 G N 4.356 112.994 108.800 -0.271 0.000 2.364 26 G HA2 0.422 4.382 3.960 0.000 0.000 0.267 26 G HA3 0.422 4.382 3.960 0.000 0.000 0.267 26 G C 0.480 175.315 174.900 -0.110 0.000 1.233 26 G CA -0.363 44.401 45.100 -0.561 0.000 0.885 26 G HN 0.620 nan 8.290 nan 0.000 0.490 27 V N 1.640 121.545 119.914 -0.014 0.000 3.212 27 V HA 0.248 4.368 4.120 0.000 0.000 0.244 27 V C 1.173 177.440 176.094 0.288 0.000 1.151 27 V CA 1.233 63.616 62.300 0.139 0.000 1.119 27 V CB 0.688 32.534 31.823 0.039 0.000 0.838 27 V HN 0.686 nan 8.190 nan 0.000 0.470 28 S N 0.625 116.554 115.700 0.382 0.000 2.537 28 S HA 0.360 4.830 4.470 0.000 0.000 0.270 28 S C -0.415 174.519 174.600 0.557 0.000 1.142 28 S CA -0.409 58.031 58.200 0.400 0.000 0.870 28 S CB 1.486 64.847 63.200 0.270 0.000 1.112 28 S HN 0.593 nan 8.310 nan 0.000 0.466 29 N N 1.836 120.752 118.700 0.360 0.000 2.282 29 N HA 0.305 5.045 4.740 0.000 0.000 0.240 29 N C -0.025 175.610 175.510 0.209 0.000 1.182 29 N CA -0.552 52.676 53.050 0.296 0.000 0.874 29 N CB 0.356 38.770 38.487 -0.123 0.000 1.126 29 N HN 0.388 nan 8.380 nan 0.000 0.516 30 K N 0.200 120.746 120.400 0.242 0.000 2.533 30 K HA 0.120 4.440 4.320 0.000 0.000 0.202 30 K C -0.892 175.844 176.600 0.227 0.000 1.096 30 K CA -0.440 55.968 56.287 0.202 0.000 1.056 30 K CB 0.459 33.047 32.500 0.146 0.000 0.890 30 K HN 0.044 nan 8.250 nan 0.000 0.552 31 F N 3.938 123.971 119.950 0.138 0.000 2.600 31 F HA 0.088 4.615 4.527 0.000 0.000 0.345 31 F C 0.210 176.063 175.800 0.089 0.000 1.271 31 F CA -0.246 57.827 58.000 0.121 0.000 1.138 31 F CB -0.061 39.016 39.000 0.128 0.000 1.449 31 F HN -0.052 nan 8.300 nan 0.000 0.645 32 E N 4.651 124.735 120.200 -0.194 0.000 2.366 32 E HA 0.078 4.428 4.350 0.000 0.000 0.266 32 E C 0.259 176.600 176.600 -0.430 0.000 1.051 32 E CA -0.190 56.084 56.400 -0.210 0.000 0.884 32 E CB 0.935 30.527 29.700 -0.179 0.000 1.006 32 E HN 0.566 nan 8.360 nan 0.000 0.417 33 K N 1.617 121.847 120.400 -0.283 0.000 2.478 33 K HA 0.315 4.636 4.320 0.000 0.000 0.205 33 K C -0.187 176.166 176.600 -0.413 0.000 1.033 33 K CA -0.004 56.132 56.287 -0.251 0.000 1.091 33 K CB 0.472 33.005 32.500 0.056 0.000 0.844 33 K HN 0.354 nan 8.250 nan 0.000 0.507 34 I N 1.253 121.443 120.570 -0.633 0.000 2.433 34 I HA 0.405 4.575 4.170 0.000 0.000 0.292 34 I C -0.785 174.839 176.117 -0.822 0.000 1.001 34 I CA -0.941 60.062 61.300 -0.494 0.000 1.119 34 I CB 1.097 38.998 38.000 -0.165 0.000 1.289 34 I HN -0.142 nan 8.210 nan 0.000 0.438 35 F N 3.517 123.402 119.950 -0.108 0.000 2.664 35 F HA 0.641 5.168 4.527 0.000 0.000 0.329 35 F C 0.051 175.517 175.800 -0.556 0.000 1.090 35 F CA -0.730 57.082 58.000 -0.313 0.000 0.978 35 F CB 1.410 40.208 39.000 -0.337 0.000 1.378 35 F HN 0.550 nan 8.300 nan 0.000 0.495 39 G N 2.108 110.860 108.800 -0.080 0.000 2.536 39 G HA2 -0.344 3.616 3.960 0.000 0.000 0.280 39 G HA3 -0.344 3.616 3.960 0.000 0.000 0.280 39 G C 0.489 175.364 174.900 -0.041 0.000 1.152 39 G CA 0.587 45.681 45.100 -0.011 0.000 0.970 39 G HN 1.322 nan 8.290 nan 0.000 0.549 40 H N 0.083 119.097 119.070 -0.093 0.000 2.505 40 H HA 0.550 5.106 4.556 0.000 0.000 0.289 40 H C 0.310 175.617 175.328 -0.035 0.000 1.052 40 H CA 0.533 56.554 56.048 -0.046 0.000 1.156 40 H CB -0.337 29.450 29.762 0.041 0.000 1.507 40 H HN 0.453 nan 8.280 nan 0.000 0.548 41 V N 2.150 121.780 119.914 -0.473 0.000 2.398 41 V HA 0.237 4.357 4.120 0.000 0.000 0.286 41 V C -0.585 175.265 176.094 -0.408 0.000 1.026 41 V CA -0.546 61.547 62.300 -0.344 0.000 0.868 41 V CB 0.951 32.466 31.823 -0.514 0.000 0.982 41 V HN 0.069 nan 8.190 nan 0.000 0.443 42 F N 4.953 124.829 119.950 -0.123 0.000 2.422 42 F HA 0.715 5.242 4.527 0.000 0.000 0.333 42 F C -0.160 175.650 175.800 0.017 0.000 1.095 42 F CA -0.879 57.050 58.000 -0.117 0.000 1.038 42 F CB 1.716 40.606 39.000 -0.182 0.000 1.156 42 F HN 0.290 nan 8.300 nan 0.000 0.483 43 L N 2.269 123.606 121.223 0.189 0.000 2.406 43 L HA 0.822 5.162 4.340 0.000 0.000 0.272 43 L C -0.481 176.585 176.870 0.325 0.000 0.980 43 L CA -0.173 54.872 54.840 0.342 0.000 0.831 43 L CB 1.595 43.970 42.059 0.527 0.000 1.253 43 L HN 0.610 nan 8.230 nan 0.000 0.406 44 G N 5.807 114.770 108.800 0.272 0.000 2.379 44 G HA2 0.677 4.637 3.960 0.000 0.000 0.327 44 G HA3 0.677 4.637 3.960 0.000 0.000 0.327 44 G C -1.037 174.026 174.900 0.272 0.000 1.145 44 G CA -0.441 44.786 45.100 0.211 0.000 0.905 44 G HN 0.587 nan 8.290 nan 0.000 0.466 45 I N 2.080 122.829 120.570 0.299 0.000 2.468 45 I HA 0.301 4.471 4.170 0.000 0.000 0.285 45 I C 0.358 176.633 176.117 0.263 0.000 1.039 45 I CA -0.764 60.713 61.300 0.296 0.000 1.074 45 I CB 2.266 40.475 38.000 0.348 0.000 1.228 45 I HN 0.588 nan 8.210 nan 0.000 0.436 46 T N 1.816 116.498 114.554 0.213 0.000 2.936 46 T HA 0.945 5.295 4.350 0.000 0.000 0.282 46 T C 0.351 175.165 174.700 0.191 0.000 1.003 46 T CA 0.048 62.264 62.100 0.193 0.000 1.005 46 T CB 2.148 71.102 68.868 0.144 0.000 1.097 46 T HN 1.131 nan 8.240 nan 0.000 0.532 47 G N 0.316 109.218 108.800 0.169 0.000 2.337 47 G HA2 0.146 4.106 3.960 0.000 0.000 0.197 47 G HA3 0.146 4.106 3.960 0.000 0.000 0.197 47 G C -1.052 173.937 174.900 0.147 0.000 1.238 47 G CA -0.510 44.689 45.100 0.165 0.000 1.119 47 G HN 1.124 nan 8.290 nan 0.000 0.514 48 L N 1.975 123.303 121.223 0.175 0.000 2.477 48 L HA 0.600 4.940 4.340 0.000 0.000 0.272 48 L C 2.087 179.039 176.870 0.136 0.000 1.157 48 L CA 1.501 56.422 54.840 0.136 0.000 0.889 48 L CB 0.551 42.733 42.059 0.205 0.000 1.158 48 L HN 1.683 nan 8.230 nan 0.000 0.473 49 A N 3.636 126.485 122.820 0.047 0.000 1.873 49 A HA -0.263 4.057 4.320 0.000 0.000 0.218 49 A C 2.146 179.837 177.584 0.178 0.000 1.193 49 A CA 2.405 54.471 52.037 0.048 0.000 0.629 49 A CB -1.128 17.671 19.000 -0.336 0.000 0.826 49 A HN 0.884 nan 8.150 nan 0.000 0.447 50 T N -0.887 113.733 114.554 0.110 0.000 2.699 50 T HA -0.210 4.140 4.350 0.000 0.000 0.268 50 T C 1.534 176.311 174.700 0.128 0.000 1.036 50 T CA 2.200 64.373 62.100 0.122 0.000 1.147 50 T CB -0.617 68.308 68.868 0.095 0.000 0.862 50 T HN 0.486 nan 8.240 nan 0.000 0.446 51 D N 0.158 120.649 120.400 0.151 0.000 2.149 51 D HA 0.001 4.641 4.640 0.000 0.000 0.201 51 D C 2.288 178.612 176.300 0.040 0.000 0.972 51 D CA 0.666 54.737 54.000 0.118 0.000 0.835 51 D CB -0.503 40.427 40.800 0.217 0.000 0.966 51 D HN 0.318 nan 8.370 nan 0.000 0.476 52 V N 0.939 120.946 119.914 0.155 0.000 2.287 52 V HA -0.259 3.861 4.120 0.000 0.000 0.248 52 V C 2.453 178.600 176.094 0.090 0.000 1.053 52 V CA 1.979 64.399 62.300 0.200 0.000 1.027 52 V CB -0.780 31.297 31.823 0.424 0.000 0.646 52 V HN 0.239 nan 8.190 nan 0.000 0.447 53 T N -0.671 113.973 114.554 0.150 0.000 2.674 53 T HA -0.201 4.149 4.350 0.000 0.000 0.265 53 T C 1.974 176.615 174.700 -0.099 0.000 1.039 53 T CA 2.130 64.259 62.100 0.048 0.000 1.150 53 T CB -0.443 68.513 68.868 0.147 0.000 0.864 53 T HN 0.533 nan 8.240 nan 0.000 0.427 54 T N 2.556 117.056 114.554 -0.089 0.000 2.684 54 T HA -0.008 4.342 4.350 0.000 0.000 0.267 54 T C 1.983 176.463 174.700 -0.367 0.000 1.036 54 T CA 0.946 62.938 62.100 -0.180 0.000 1.148 54 T CB -0.497 68.298 68.868 -0.122 0.000 0.863 54 T HN 0.228 nan 8.240 nan 0.000 0.436 55 L N 1.145 122.094 121.223 -0.457 0.000 2.046 55 L HA -0.140 4.200 4.340 0.000 0.000 0.208 55 L C 2.665 179.226 176.870 -0.515 0.000 1.077 55 L CA 1.501 55.949 54.840 -0.654 0.000 0.747 55 L CB -0.694 41.078 42.059 -0.480 0.000 0.896 55 L HN 0.321 nan 8.230 nan 0.000 0.432 56 N N 0.570 119.040 118.700 -0.383 0.000 2.069 56 N HA -0.246 4.494 4.740 0.000 0.000 0.191 56 N C 1.694 177.064 175.510 -0.233 0.000 1.031 56 N CA 1.786 54.588 53.050 -0.413 0.000 0.852 56 N CB -0.053 37.730 38.487 -1.173 0.000 1.018 56 N HN 0.291 nan 8.380 nan 0.000 0.423 57 E N -0.402 119.652 120.200 -0.243 0.000 2.160 57 E HA -0.231 4.119 4.350 0.000 0.000 0.195 57 E C 1.961 178.470 176.600 -0.153 0.000 0.991 57 E CA 1.153 57.469 56.400 -0.139 0.000 0.810 57 E CB -0.203 29.429 29.700 -0.113 0.000 0.742 57 E HN 0.548 nan 8.360 nan 0.000 0.466 58 M N -0.012 119.387 119.600 -0.335 0.000 2.123 58 M HA -0.121 4.359 4.480 0.000 0.000 0.263 58 M C 1.682 177.776 176.300 -0.344 0.000 1.069 58 M CA 1.589 56.622 55.300 -0.444 0.000 1.133 58 M CB -0.029 32.132 32.600 -0.732 0.000 1.356 58 M HN 0.066 nan 8.290 nan 0.000 0.415 59 F N -0.163 119.634 119.950 -0.256 0.000 2.293 59 F HA -0.133 4.394 4.527 0.000 0.000 0.300 59 F C 2.667 178.128 175.800 -0.565 0.000 1.086 59 F CA 0.790 58.552 58.000 -0.397 0.000 1.375 59 F CB -0.376 38.346 39.000 -0.463 0.000 1.045 59 F HN 0.228 nan 8.300 nan 0.000 0.516 60 R N -0.130 120.277 120.500 -0.155 0.000 2.062 60 R HA -0.238 4.102 4.340 0.000 0.000 0.231 60 R C 2.337 178.671 176.300 0.056 0.000 1.136 60 R CA 1.737 57.850 56.100 0.021 0.000 0.948 60 R CB -0.863 29.529 30.300 0.153 0.000 0.845 60 R HN 0.282 nan 8.270 nan 0.000 0.430 61 Y N 1.791 122.048 120.300 -0.071 0.000 2.069 61 Y HA -0.296 4.254 4.550 0.000 0.000 0.278 61 Y C 1.807 177.691 175.900 -0.026 0.000 1.175 61 Y CA 2.163 60.234 58.100 -0.048 0.000 1.134 61 Y CB -0.172 38.245 38.460 -0.071 0.000 0.965 61 Y HN 0.034 nan 8.280 nan 0.000 0.498 62 K N -0.880 119.747 120.400 0.378 0.000 2.025 62 K HA -0.133 4.187 4.320 0.000 0.000 0.207 62 K C 2.076 178.776 176.600 0.167 0.000 1.049 62 K CA 2.067 58.527 56.287 0.289 0.000 0.933 62 K CB -0.557 32.070 32.500 0.213 0.000 0.714 62 K HN 0.550 nan 8.250 nan 0.000 0.438 63 T N -0.172 114.416 114.554 0.057 0.000 2.915 63 T HA -0.080 4.270 4.350 0.000 0.000 0.269 63 T C 1.679 176.429 174.700 0.084 0.000 1.071 63 T CA 1.080 63.186 62.100 0.010 0.000 1.132 63 T CB -0.196 68.574 68.868 -0.163 0.000 0.878 63 T HN 0.031 nan 8.240 nan 0.000 0.479 64 N N 1.672 120.401 118.700 0.049 0.000 2.080 64 N HA 0.090 4.830 4.740 0.000 0.000 0.189 64 N C 1.891 177.417 175.510 0.025 0.000 1.036 64 N CA 1.056 54.120 53.050 0.024 0.000 0.846 64 N CB -0.588 37.878 38.487 -0.034 0.000 1.015 64 N HN 0.381 nan 8.380 nan 0.000 0.423 65 L N -0.380 120.844 121.223 0.003 0.000 2.131 65 L HA -0.181 4.159 4.340 0.000 0.000 0.210 65 L C 2.259 179.171 176.870 0.070 0.000 1.092 65 L CA 0.969 55.808 54.840 -0.001 0.000 0.759 65 L CB -0.491 41.555 42.059 -0.021 0.000 0.903 65 L HN 0.192 nan 8.230 nan 0.000 0.435 66 Y N 1.094 121.397 120.300 0.005 0.000 2.145 66 Y HA -0.311 4.239 4.550 0.000 0.000 0.286 66 Y C 2.720 178.624 175.900 0.007 0.000 1.145 66 Y CA 1.844 59.953 58.100 0.015 0.000 1.148 66 Y CB -0.107 38.371 38.460 0.030 0.000 0.981 66 Y HN -0.011 nan 8.280 nan 0.000 0.507 67 K N 0.084 120.629 120.400 0.242 0.000 2.057 67 K HA -0.164 4.156 4.320 0.000 0.000 0.207 67 K C 2.045 178.653 176.600 0.014 0.000 1.049 67 K CA 1.625 57.995 56.287 0.137 0.000 0.931 67 K CB -0.333 32.245 32.500 0.131 0.000 0.714 67 K HN 0.422 nan 8.250 nan 0.000 0.440 68 L N 0.680 121.904 121.223 0.001 0.000 2.042 68 L HA -0.227 4.113 4.340 0.000 0.000 0.210 68 L C 2.320 179.157 176.870 -0.055 0.000 1.076 68 L CA 1.571 56.395 54.840 -0.026 0.000 0.749 68 L CB -0.221 41.820 42.059 -0.030 0.000 0.893 68 L HN 0.149 nan 8.230 nan 0.000 0.432 69 K N -0.792 119.554 120.400 -0.090 0.000 2.099 69 K HA -0.040 4.280 4.320 0.000 0.000 0.203 69 K C 2.009 178.512 176.600 -0.163 0.000 1.047 69 K CA 0.616 56.833 56.287 -0.117 0.000 0.963 69 K CB 0.029 32.453 32.500 -0.126 0.000 0.759 69 K HN 0.141 nan 8.250 nan 0.000 0.451 70 E N 1.109 121.139 120.200 -0.283 0.000 2.274 70 E HA -0.129 4.221 4.350 0.000 0.000 0.194 70 E C -0.158 176.358 176.600 -0.140 0.000 0.996 70 E CA 0.561 56.779 56.400 -0.303 0.000 0.840 70 E CB 0.050 29.366 29.700 -0.640 0.000 0.772 70 E HN 0.277 nan 8.360 nan 0.000 0.491 71 E N 0.122 120.268 120.200 -0.091 0.000 2.637 71 E HA -0.237 4.113 4.350 0.000 0.000 0.265 71 E C -0.041 176.562 176.600 0.005 0.000 1.073 71 E CA 0.671 57.053 56.400 -0.030 0.000 0.778 71 E CB -1.325 28.357 29.700 -0.030 0.000 1.362 71 E HN 0.352 nan 8.360 nan 0.000 0.413 72 R N -1.885 118.638 120.500 0.038 0.000 2.664 72 R HA 0.727 5.067 4.340 0.000 0.000 0.266 72 R C -1.015 175.403 176.300 0.197 0.000 1.046 72 R CA -0.413 55.745 56.100 0.097 0.000 0.885 72 R CB 1.031 31.383 30.300 0.087 0.000 1.254 72 R HN 0.046 nan 8.270 nan 0.000 0.465 73 A N 3.177 126.112 122.820 0.192 0.000 2.425 73 A HA 0.306 4.626 4.320 0.000 0.000 0.249 73 A C 0.299 178.007 177.584 0.206 0.000 1.084 73 A CA -0.646 51.512 52.037 0.200 0.000 0.781 73 A CB 0.203 19.325 19.000 0.204 0.000 1.019 73 A HN 0.739 nan 8.150 nan 0.000 0.490 74 I N 1.215 121.798 120.570 0.020 0.000 2.892 74 I HA 0.090 4.260 4.170 0.000 0.000 0.287 74 I C 0.257 176.260 176.117 -0.188 0.000 1.205 74 I CA 0.077 61.231 61.300 -0.243 0.000 1.409 74 I CB 0.488 38.054 38.000 -0.723 0.000 1.367 74 I HN 0.638 nan 8.210 nan 0.000 0.597 75 E N 7.075 127.204 120.200 -0.119 0.000 2.250 75 E HA 0.280 4.630 4.350 0.000 0.000 0.265 75 E C -1.945 174.547 176.600 -0.180 0.000 1.033 75 E CA -1.848 54.492 56.400 -0.100 0.000 0.888 75 E CB 0.689 30.384 29.700 -0.008 0.000 1.151 75 E HN 0.392 nan 8.360 nan 0.000 0.412 76 P HA -0.185 nan 4.420 nan 0.000 0.213 76 P C 0.746 177.703 177.300 -0.571 0.000 1.170 76 P CA 1.574 64.480 63.100 -0.323 0.000 0.902 76 P CB 0.339 31.810 31.700 -0.382 0.000 0.789 77 E N -1.009 118.698 120.200 -0.823 0.000 2.070 77 E HA -0.162 4.188 4.350 0.000 0.000 0.197 77 E C 2.014 178.479 176.600 -0.225 0.000 1.004 77 E CA 2.012 58.036 56.400 -0.627 0.000 0.805 77 E CB -1.484 27.990 29.700 -0.377 0.000 0.744 77 E HN 0.257 nan 8.360 nan 0.000 0.451 78 T N 0.484 114.947 114.554 -0.152 0.000 2.777 78 T HA -0.128 4.222 4.350 0.000 0.000 0.266 78 T C 1.533 176.181 174.700 -0.086 0.000 1.040 78 T CA 1.064 63.116 62.100 -0.079 0.000 1.141 78 T CB -0.440 68.394 68.868 -0.057 0.000 0.868 78 T HN 0.124 nan 8.240 nan 0.000 0.444 79 F N 2.251 122.051 119.950 -0.249 0.000 2.134 79 F HA -0.140 4.387 4.527 0.000 0.000 0.299 79 F C 2.431 178.132 175.800 -0.165 0.000 1.097 79 F CA 1.195 59.035 58.000 -0.267 0.000 1.264 79 F CB -0.994 37.843 39.000 -0.272 0.000 1.001 79 F HN 0.062 nan 8.300 nan 0.000 0.479 80 T N 0.436 114.949 114.554 -0.068 0.000 2.684 80 T HA -0.227 4.123 4.350 0.000 0.000 0.267 80 T C 1.899 176.627 174.700 0.048 0.000 1.036 80 T CA 1.638 63.822 62.100 0.140 0.000 1.148 80 T CB -0.262 68.799 68.868 0.322 0.000 0.863 80 T HN 0.259 nan 8.240 nan 0.000 0.436 81 Q N 0.413 120.203 119.800 -0.017 0.000 2.084 81 Q HA -0.032 4.308 4.340 0.000 0.000 0.202 81 Q C 2.424 178.359 176.000 -0.108 0.000 0.978 81 Q CA 0.970 56.761 55.803 -0.020 0.000 0.844 81 Q CB -0.773 27.956 28.738 -0.016 0.000 0.898 81 Q HN 0.409 nan 8.270 nan 0.000 0.426 82 L N 0.101 121.189 121.223 -0.225 0.000 2.046 82 L HA -0.111 4.229 4.340 0.000 0.000 0.208 82 L C 2.170 178.832 176.870 -0.347 0.000 1.077 82 L CA 1.336 56.023 54.840 -0.255 0.000 0.747 82 L CB -0.638 41.237 42.059 -0.308 0.000 0.896 82 L HN -0.064 nan 8.230 nan 0.000 0.432 83 V N -1.000 118.490 119.914 -0.707 0.000 2.295 83 V HA -0.271 3.849 4.120 0.000 0.000 0.246 83 V C 2.753 178.576 176.094 -0.451 0.000 1.049 83 V CA 1.805 63.615 62.300 -0.818 0.000 1.024 83 V CB -0.749 30.238 31.823 -1.394 0.000 0.648 83 V HN 0.642 nan 8.190 nan 0.000 0.447 84 S N 0.634 116.160 115.700 -0.291 0.000 2.351 84 S HA -0.235 4.235 4.470 0.000 0.000 0.220 84 S C 2.353 176.955 174.600 0.004 0.000 1.035 84 S CA 2.422 60.602 58.200 -0.034 0.000 1.031 84 S CB -0.467 62.820 63.200 0.144 0.000 0.928 84 S HN 0.823 nan 8.310 nan 0.000 0.433 85 S N 0.738 116.433 115.700 -0.008 0.000 2.382 85 S HA -0.056 4.414 4.470 0.000 0.000 0.228 85 S C 2.066 176.694 174.600 0.047 0.000 1.027 85 S CA 1.540 59.758 58.200 0.029 0.000 0.991 85 S CB -0.942 62.262 63.200 0.007 0.000 0.823 85 S HN 0.491 nan 8.310 nan 0.000 0.469 86 S N 2.310 118.022 115.700 0.019 0.000 2.370 86 S HA 0.058 4.528 4.470 0.000 0.000 0.226 86 S C 1.826 176.454 174.600 0.047 0.000 1.033 86 S CA 1.451 59.671 58.200 0.033 0.000 1.011 86 S CB -0.615 62.634 63.200 0.082 0.000 0.852 86 S HN 0.449 nan 8.310 nan 0.000 0.457 87 L N -0.602 120.645 121.223 0.041 0.000 2.027 87 L HA -0.095 4.245 4.340 0.000 0.000 0.206 87 L C 2.289 179.165 176.870 0.011 0.000 1.074 87 L CA 1.478 56.349 54.840 0.051 0.000 0.745 87 L CB -0.539 41.528 42.059 0.012 0.000 0.898 87 L HN 0.304 nan 8.230 nan 0.000 0.433 88 Y N 0.877 121.139 120.300 -0.064 0.000 2.483 88 Y HA -0.264 4.286 4.550 0.000 0.000 0.291 88 Y C 2.515 178.344 175.900 -0.117 0.000 1.143 88 Y CA 1.458 59.498 58.100 -0.100 0.000 1.289 88 Y CB -0.078 38.337 38.460 -0.076 0.000 0.983 88 Y HN 0.263 nan 8.280 nan 0.000 0.556 89 E N -0.134 120.067 120.200 0.002 0.000 2.409 89 E HA -0.141 4.209 4.350 0.000 0.000 0.198 89 E C 0.929 177.440 176.600 -0.149 0.000 1.024 89 E CA 0.464 56.841 56.400 -0.038 0.000 0.861 89 E CB 0.136 29.834 29.700 -0.003 0.000 0.788 89 E HN 0.222 nan 8.360 nan 0.000 0.521 90 R N 0.342 120.702 120.500 -0.233 0.000 2.700 90 R HA 0.119 4.459 4.340 0.000 0.000 0.377 90 R C 1.200 177.247 176.300 -0.421 0.000 1.130 90 R CA -0.156 55.757 56.100 -0.313 0.000 1.055 90 R CB 0.251 30.303 30.300 -0.415 0.000 1.387 90 R HN 0.026 nan 8.270 nan 0.000 0.580 91 R N 0.661 120.791 120.500 -0.616 0.000 2.165 91 R HA -0.149 4.191 4.340 0.000 0.000 0.254 91 R C 0.326 176.110 176.300 -0.860 0.000 1.153 91 R CA 1.863 57.380 56.100 -0.971 0.000 0.971 91 R CB -0.331 29.031 30.300 -1.564 0.000 0.878 91 R HN 0.148 nan 8.270 nan 0.000 0.449 92 F N -1.110 118.695 119.950 -0.243 0.000 2.942 92 F HA 0.430 4.957 4.527 0.000 0.000 0.324 92 F C 0.474 176.177 175.800 -0.161 0.000 1.265 92 F CA 0.094 57.993 58.000 -0.168 0.000 1.255 92 F CB 1.434 40.359 39.000 -0.124 0.000 1.048 92 F HN 0.212 nan 8.300 nan 0.000 0.512 93 G N 1.653 110.378 108.800 -0.124 0.000 3.937 93 G HA2 0.006 3.966 3.960 0.000 0.000 0.232 93 G HA3 0.006 3.966 3.960 0.000 0.000 0.232 93 G C -2.906 171.758 174.900 -0.394 0.000 3.605 93 G CA -0.731 44.264 45.100 -0.175 0.000 0.702 93 G HN 0.016 nan 8.290 nan 0.000 0.296 94 P HA 0.282 nan 4.420 nan 0.000 0.273 94 P C -0.636 176.135 177.300 -0.882 0.000 1.250 94 P CA -0.137 62.593 63.100 -0.616 0.000 0.793 94 P CB 1.056 32.482 31.700 -0.456 0.000 1.011 95 Y N -0.555 119.447 120.300 -0.496 0.000 2.309 95 Y HA 0.232 4.782 4.550 0.000 0.000 0.327 95 Y C 0.739 176.342 175.900 -0.495 0.000 1.172 95 Y CA -0.249 57.602 58.100 -0.416 0.000 1.280 95 Y CB 0.255 38.595 38.460 -0.200 0.000 1.234 95 Y HN 0.142 nan 8.280 nan 0.000 0.512 96 F N 3.486 123.528 119.950 0.152 0.000 2.541 96 F HA 0.379 4.906 4.527 0.000 0.000 0.351 96 F C 0.096 175.967 175.800 0.118 0.000 1.209 96 F CA -0.674 57.387 58.000 0.103 0.000 1.277 96 F CB -0.278 38.763 39.000 0.068 0.000 1.632 96 F HN 0.183 nan 8.300 nan 0.000 0.619 97 V N -1.129 118.906 119.914 0.202 0.000 3.130 97 V HA 1.030 5.150 4.120 0.000 0.000 0.310 97 V C -0.189 176.006 176.094 0.168 0.000 1.158 97 V CA -1.082 61.327 62.300 0.182 0.000 1.029 97 V CB 1.848 33.757 31.823 0.143 0.000 1.057 97 V HN 0.398 nan 8.190 nan 0.000 0.436 98 G N 1.482 110.388 108.800 0.175 0.000 3.764 98 G HA2 0.671 4.631 3.960 0.000 0.000 0.333 98 G HA3 0.671 4.631 3.960 0.000 0.000 0.333 98 G C -3.067 171.959 174.900 0.211 0.000 1.551 98 G CA -1.424 43.786 45.100 0.183 0.000 0.995 98 G HN 0.623 nan 8.290 nan 0.000 0.485 99 P HA 0.395 nan 4.420 nan 0.000 0.271 99 P C -0.356 177.205 177.300 0.436 0.000 1.218 99 P CA -0.291 62.983 63.100 0.290 0.000 0.780 99 P CB 1.855 33.607 31.700 0.087 0.000 0.901 100 V N 3.067 123.200 119.914 0.365 0.000 2.686 100 V HA 0.318 4.438 4.120 0.000 0.000 0.306 100 V C -0.281 176.017 176.094 0.339 0.000 1.065 100 V CA -0.644 61.833 62.300 0.296 0.000 0.894 100 V CB 2.371 34.294 31.823 0.166 0.000 1.004 100 V HN 0.181 nan 8.190 nan 0.000 0.424 101 V N 3.351 123.473 119.914 0.346 0.000 2.459 101 V HA 0.938 5.058 4.120 0.000 0.000 0.295 101 V C 0.184 176.467 176.094 0.314 0.000 1.029 101 V CA -0.247 62.295 62.300 0.404 0.000 0.874 101 V CB 1.765 33.926 31.823 0.564 0.000 0.985 101 V HN 1.094 nan 8.190 nan 0.000 0.438 102 A N 3.196 126.203 122.820 0.311 0.000 2.486 102 A HA 1.039 5.359 4.320 0.000 0.000 0.300 102 A C -0.165 177.597 177.584 0.297 0.000 1.048 102 A CA 0.043 52.234 52.037 0.257 0.000 0.696 102 A CB 2.080 21.159 19.000 0.131 0.000 1.278 102 A HN 1.600 nan 8.150 nan 0.000 0.405 103 G N -0.180 108.790 108.800 0.283 0.000 2.328 103 G HA2 0.506 4.466 3.960 0.000 0.000 0.295 103 G HA3 0.506 4.466 3.960 0.000 0.000 0.295 103 G C -1.794 173.258 174.900 0.255 0.000 1.413 103 G CA -0.613 44.651 45.100 0.272 0.000 0.817 103 G HN 0.837 nan 8.290 nan 0.000 0.546 104 I N 1.399 122.122 120.570 0.256 0.000 2.433 104 I HA 0.280 4.450 4.170 0.000 0.000 0.292 104 I C 1.131 177.374 176.117 0.210 0.000 1.001 104 I CA -0.956 60.465 61.300 0.201 0.000 1.119 104 I CB 1.965 40.047 38.000 0.138 0.000 1.289 104 I HN 0.622 nan 8.210 nan 0.000 0.438 105 N N 4.669 123.457 118.700 0.147 0.000 2.025 105 N HA -0.091 4.649 4.740 0.000 0.000 0.194 105 N C 1.514 177.062 175.510 0.064 0.000 1.069 105 N CA 2.123 55.243 53.050 0.116 0.000 0.855 105 N CB 0.062 38.589 38.487 0.068 0.000 1.054 105 N HN 0.829 nan 8.380 nan 0.000 0.427 106 G N 0.351 109.174 108.800 0.038 0.000 3.088 106 G HA2 0.000 3.960 3.960 0.000 0.000 0.217 106 G HA3 0.000 3.960 3.960 0.000 0.000 0.217 106 G C 0.500 175.437 174.900 0.061 0.000 1.159 106 G CA -0.317 44.807 45.100 0.040 0.000 0.760 106 G HN 0.359 nan 8.290 nan 0.000 0.550 107 K N 1.481 121.926 120.400 0.075 0.000 2.368 107 K HA 0.268 4.588 4.320 0.000 0.000 0.282 107 K C -2.598 174.084 176.600 0.137 0.000 1.035 107 K CA -1.490 54.855 56.287 0.096 0.000 0.973 107 K CB 0.846 33.406 32.500 0.100 0.000 0.957 107 K HN -0.095 nan 8.250 nan 0.000 0.474 108 P HA 0.074 nan 4.420 nan 0.000 0.271 108 P C -1.391 176.038 177.300 0.216 0.000 1.216 108 P CA 0.036 63.227 63.100 0.151 0.000 0.776 108 P CB 0.291 32.053 31.700 0.104 0.000 0.881 109 F N 4.759 124.741 119.950 0.053 0.000 2.581 109 F HA 0.667 5.194 4.527 0.000 0.000 0.311 109 F C -1.218 174.604 175.800 0.038 0.000 1.113 109 F CA -0.881 57.143 58.000 0.041 0.000 0.935 109 F CB 1.202 40.234 39.000 0.052 0.000 1.232 109 F HN 0.209 nan 8.300 nan 0.000 0.445 110 I N 2.721 122.920 120.570 -0.618 0.000 2.827 110 I HA 1.000 5.170 4.170 0.000 0.000 0.298 110 I C -1.641 174.068 176.117 -0.680 0.000 1.235 110 I CA -0.899 60.169 61.300 -0.387 0.000 1.021 110 I CB 1.958 39.843 38.000 -0.192 0.000 1.259 110 I HN 0.822 nan 8.210 nan 0.000 0.427 111 A N 2.853 125.466 122.820 -0.344 0.000 2.604 111 A HA 0.937 5.257 4.320 0.000 0.000 0.295 111 A C -0.790 176.569 177.584 -0.375 0.000 1.067 111 A CA -0.202 51.582 52.037 -0.421 0.000 0.683 111 A CB 1.506 20.253 19.000 -0.420 0.000 1.281 111 A HN 1.294 nan 8.150 nan 0.000 0.407 112 G N -0.509 107.988 108.800 -0.504 0.000 2.569 112 G HA2 0.809 4.769 3.960 0.000 0.000 0.300 112 G HA3 0.809 4.769 3.960 0.000 0.000 0.300 112 G C -1.180 173.397 174.900 -0.537 0.000 1.269 112 G CA -0.661 44.245 45.100 -0.323 0.000 0.959 112 G HN 0.682 nan 8.290 nan 0.000 0.478 113 F N -0.280 119.692 119.950 0.037 0.000 2.626 113 F HA 0.430 4.957 4.527 0.000 0.000 0.311 113 F C -0.356 175.478 175.800 0.057 0.000 1.088 113 F CA -1.215 56.809 58.000 0.039 0.000 0.949 113 F CB 2.263 41.282 39.000 0.033 0.000 1.322 113 F HN 0.551 nan 8.300 nan 0.000 0.461 114 D N 0.778 121.334 120.400 0.261 0.000 2.432 114 D HA 0.203 4.843 4.640 0.000 0.000 0.258 114 D C 1.186 177.577 176.300 0.152 0.000 1.146 114 D CA -0.776 53.330 54.000 0.176 0.000 1.015 114 D CB 0.602 41.479 40.800 0.130 0.000 1.107 114 D HN 0.716 nan 8.370 nan 0.000 0.529 115 L N -1.390 119.899 121.223 0.110 0.000 2.351 115 L HA -0.089 4.251 4.340 0.000 0.000 0.220 115 L C 1.352 178.224 176.870 0.004 0.000 1.127 115 L CA 1.413 56.287 54.840 0.056 0.000 0.786 115 L CB -0.842 41.234 42.059 0.028 0.000 0.914 115 L HN 0.558 nan 8.230 nan 0.000 0.443 116 I N -3.920 116.664 120.570 0.023 0.000 3.974 116 I HA 0.591 4.761 4.170 0.000 0.000 0.334 116 I C 1.179 177.365 176.117 0.115 0.000 1.437 116 I CA 0.191 61.483 61.300 -0.014 0.000 1.113 116 I CB 0.391 38.329 38.000 -0.103 0.000 1.063 116 I HN 0.244 nan 8.210 nan 0.000 0.400 117 G N 1.104 109.991 108.800 0.144 0.000 2.213 117 G HA2 -0.284 3.676 3.960 0.000 0.000 0.226 117 G HA3 -0.284 3.676 3.960 0.000 0.000 0.226 117 G C 0.410 175.470 174.900 0.267 0.000 0.992 117 G CA -0.068 45.152 45.100 0.201 0.000 0.632 117 G HN 0.509 nan 8.290 nan 0.000 0.511 118 C N 2.582 122.005 119.300 0.205 0.000 2.592 118 C HA 0.468 4.928 4.460 0.000 0.000 0.408 118 C C 1.316 176.385 174.990 0.131 0.000 1.436 118 C CA -0.471 58.631 59.018 0.139 0.000 1.595 118 C CB -1.643 26.154 27.740 0.095 0.000 2.487 118 C HN 0.341 nan 8.230 nan 0.000 0.610 119 I N 6.034 126.640 120.570 0.059 0.000 2.395 119 I HA 0.218 4.388 4.170 0.000 0.000 0.289 119 I C 0.068 176.084 176.117 -0.169 0.000 1.023 119 I CA 0.360 61.580 61.300 -0.133 0.000 1.350 119 I CB 0.772 38.709 38.000 -0.105 0.000 1.409 119 I HN 0.629 nan 8.210 nan 0.000 0.507 120 D N 6.689 126.924 120.400 -0.273 0.000 2.414 120 D HA 0.144 4.784 4.640 0.000 0.000 0.232 120 D C -0.539 175.593 176.300 -0.279 0.000 1.070 120 D CA -0.358 53.520 54.000 -0.204 0.000 0.839 120 D CB 1.089 41.801 40.800 -0.145 0.000 1.079 120 D HN 0.509 nan 8.370 nan 0.000 0.521 121 E N 3.201 123.260 120.200 -0.236 0.000 2.400 121 E HA 0.535 4.885 4.350 0.000 0.000 0.232 121 E C -0.679 175.758 176.600 -0.270 0.000 0.988 121 E CA -0.649 55.575 56.400 -0.293 0.000 0.823 121 E CB 0.536 30.100 29.700 -0.227 0.000 1.246 121 E HN 0.535 nan 8.360 nan 0.000 0.441 122 A N 2.989 125.629 122.820 -0.301 0.000 2.829 122 A HA 0.281 4.601 4.320 0.000 0.000 0.248 122 A C 0.870 178.264 177.584 -0.317 0.000 1.654 122 A CA 0.457 52.313 52.037 -0.301 0.000 0.860 122 A CB 0.008 18.789 19.000 -0.364 0.000 1.696 122 A HN 0.750 nan 8.150 nan 0.000 0.576 123 D N -1.087 119.102 120.400 -0.353 0.000 4.054 123 D HA -0.325 4.315 4.640 0.000 0.000 0.490 123 D C 0.294 176.285 176.300 -0.514 0.000 1.378 123 D CA 2.933 56.581 54.000 -0.588 0.000 1.393 123 D CB -1.276 39.021 40.800 -0.838 0.000 0.330 123 D HN 1.059 nan 8.370 nan 0.000 0.823 124 F N -2.586 117.096 119.950 -0.446 0.000 2.662 124 F HA 0.740 5.267 4.527 0.000 0.000 0.312 124 F C -1.282 174.383 175.800 -0.225 0.000 1.113 124 F CA -1.698 56.111 58.000 -0.318 0.000 0.951 124 F CB 1.388 40.187 39.000 -0.336 0.000 1.344 124 F HN -0.035 nan 8.300 nan 0.000 0.462 125 I N 3.180 123.766 120.570 0.026 0.000 2.534 125 I HA 0.570 4.740 4.170 0.000 0.000 0.288 125 I C -0.744 175.337 176.117 -0.060 0.000 1.077 125 I CA -0.820 60.444 61.300 -0.060 0.000 1.051 125 I CB 1.811 39.755 38.000 -0.092 0.000 1.234 125 I HN 0.787 nan 8.210 nan 0.000 0.425 126 V N 2.650 122.448 119.914 -0.193 0.000 2.864 126 V HA 0.973 5.094 4.120 0.000 0.000 0.314 126 V C -0.417 175.579 176.094 -0.164 0.000 1.073 126 V CA -0.503 61.642 62.300 -0.258 0.000 0.956 126 V CB 2.060 33.547 31.823 -0.560 0.000 1.023 126 V HN 0.844 nan 8.190 nan 0.000 0.435 127 S N 1.267 116.918 115.700 -0.080 0.000 2.537 127 S HA 0.888 5.358 4.470 0.000 0.000 0.271 127 S C -0.361 174.256 174.600 0.028 0.000 1.148 127 S CA 0.708 58.912 58.200 0.007 0.000 0.868 127 S CB 1.105 64.344 63.200 0.064 0.000 1.115 127 S HN 2.989 nan 8.310 nan 0.000 0.461 128 G N 1.565 110.399 108.800 0.057 0.000 2.408 128 G HA2 0.022 3.982 3.960 0.000 0.000 0.682 128 G HA3 0.022 3.982 3.960 0.000 0.000 0.682 128 G C 0.442 175.373 174.900 0.051 0.000 1.303 128 G CA 0.503 45.639 45.100 0.059 0.000 0.966 128 G HN 1.702 nan 8.290 nan 0.000 0.560 129 T N -2.075 112.505 114.554 0.043 0.000 3.077 129 T HA 0.329 4.679 4.350 0.000 0.000 0.269 129 T C 1.452 176.169 174.700 0.028 0.000 1.146 129 T CA 1.960 64.079 62.100 0.032 0.000 1.091 129 T CB 0.097 68.974 68.868 0.015 0.000 0.892 129 T HN 2.135 nan 8.240 nan 0.000 0.533 130 A N 1.036 123.871 122.820 0.026 0.000 2.674 130 A HA 0.591 4.911 4.320 0.000 0.000 0.286 130 A C 1.819 179.414 177.584 0.019 0.000 0.980 130 A CA 0.128 52.178 52.037 0.021 0.000 1.028 130 A CB 0.003 19.008 19.000 0.008 0.000 1.199 130 A HN 0.441 nan 8.150 nan 0.000 0.499 131 S N -0.162 115.560 115.700 0.037 0.000 2.383 131 S HA -0.172 4.298 4.470 0.000 0.000 0.227 131 S C 1.230 175.912 174.600 0.136 0.000 1.026 131 S CA 1.595 59.807 58.200 0.019 0.000 0.981 131 S CB -0.280 62.960 63.200 0.066 0.000 0.818 131 S HN 0.429 nan 8.310 nan 0.000 0.472 132 D N 1.896 122.409 120.400 0.189 0.000 2.097 132 D HA -0.070 4.570 4.640 0.000 0.000 0.195 132 D C 2.287 178.688 176.300 0.168 0.000 0.989 132 D CA 1.452 55.592 54.000 0.232 0.000 0.827 132 D CB -0.520 40.359 40.800 0.132 0.000 0.966 132 D HN 0.466 nan 8.370 nan 0.000 0.456 133 Q N 0.077 119.928 119.800 0.084 0.000 2.061 133 Q HA -0.054 4.286 4.340 0.000 0.000 0.204 133 Q C 2.420 178.431 176.000 0.019 0.000 0.984 133 Q CA 0.731 56.560 55.803 0.043 0.000 0.846 133 Q CB -0.285 28.463 28.738 0.017 0.000 0.902 133 Q HN 0.297 nan 8.270 nan 0.000 0.421 134 L N -0.927 120.284 121.223 -0.021 0.000 2.042 134 L HA -0.195 4.145 4.340 0.000 0.000 0.210 134 L C 2.003 178.799 176.870 -0.125 0.000 1.076 134 L CA 1.019 55.791 54.840 -0.113 0.000 0.749 134 L CB -0.353 41.595 42.059 -0.184 0.000 0.893 134 L HN 0.219 nan 8.230 nan 0.000 0.432 135 F N 0.163 120.107 119.950 -0.009 0.000 2.126 135 F HA -0.157 4.370 4.527 0.000 0.000 0.299 135 F C 2.462 178.245 175.800 -0.029 0.000 1.096 135 F CA 1.500 59.519 58.000 0.031 0.000 1.255 135 F CB -1.231 37.817 39.000 0.081 0.000 0.997 135 F HN 0.025 nan 8.300 nan 0.000 0.479 136 G N -0.428 108.478 108.800 0.177 0.000 2.446 136 G HA2 -0.242 3.718 3.960 0.000 0.000 0.217 136 G HA3 -0.242 3.718 3.960 0.000 0.000 0.217 136 G C 1.698 176.599 174.900 0.001 0.000 1.168 136 G CA 0.948 46.096 45.100 0.080 0.000 0.771 136 G HN 0.072 nan 8.290 nan 0.000 0.551 137 M N 0.500 120.073 119.600 -0.046 0.000 2.065 137 M HA -0.060 4.420 4.480 0.000 0.000 0.259 137 M C 2.857 179.053 176.300 -0.172 0.000 1.071 137 M CA 0.834 56.079 55.300 -0.093 0.000 1.109 137 M CB -1.665 30.872 32.600 -0.105 0.000 1.313 137 M HN 0.295 nan 8.290 nan 0.000 0.408 138 C N 0.155 119.251 119.300 -0.340 0.000 2.401 138 C HA -0.177 4.283 4.460 0.000 0.000 0.276 138 C C 2.699 177.361 174.990 -0.546 0.000 1.233 138 C CA 1.292 59.881 59.018 -0.716 0.000 1.753 138 C CB -1.126 25.641 27.740 -1.622 0.000 2.029 138 C HN 0.568 nan 8.230 nan 0.000 0.478 139 E N 1.117 121.180 120.200 -0.228 0.000 2.153 139 E HA -0.128 4.222 4.350 0.000 0.000 0.194 139 E C 2.188 178.833 176.600 0.075 0.000 0.988 139 E CA 1.713 58.167 56.400 0.091 0.000 0.811 139 E CB -0.101 29.704 29.700 0.175 0.000 0.746 139 E HN 0.627 nan 8.360 nan 0.000 0.466 140 S N -0.566 115.141 115.700 0.012 0.000 2.371 140 S HA 0.084 4.554 4.470 0.000 0.000 0.219 140 S C 1.900 176.507 174.600 0.011 0.000 1.040 140 S CA 0.577 58.788 58.200 0.019 0.000 0.958 140 S CB -0.149 63.052 63.200 0.002 0.000 0.860 140 S HN 0.216 nan 8.310 nan 0.000 0.487 141 L N -0.077 121.134 121.223 -0.021 0.000 2.093 141 L HA 0.044 4.384 4.340 0.000 0.000 0.208 141 L C 1.107 177.980 176.870 0.005 0.000 1.085 141 L CA 0.658 55.483 54.840 -0.024 0.000 0.755 141 L CB -0.453 41.572 42.059 -0.056 0.000 0.904 141 L HN 0.305 nan 8.230 nan 0.000 0.435 142 Y N 2.494 122.742 120.300 -0.087 0.000 2.578 142 Y HA 0.051 4.601 4.550 0.000 0.000 0.339 142 Y C 0.431 176.353 175.900 0.037 0.000 1.231 142 Y CA -0.411 57.679 58.100 -0.018 0.000 1.461 142 Y CB 0.383 38.862 38.460 0.032 0.000 1.323 142 Y HN 0.183 nan 8.280 nan 0.000 0.590 143 E N 5.270 124.965 120.200 -0.842 0.000 2.363 143 E HA 0.436 4.786 4.350 0.000 0.000 0.281 143 E C -3.167 172.920 176.600 -0.854 0.000 0.953 143 E CA -2.507 53.577 56.400 -0.527 0.000 0.778 143 E CB 1.834 31.390 29.700 -0.239 0.000 1.220 143 E HN 0.249 nan 8.360 nan 0.000 0.431 144 P HA 0.069 nan 4.420 nan 0.000 0.270 144 P C -0.864 176.366 177.300 -0.117 0.000 1.223 144 P CA -0.004 63.018 63.100 -0.130 0.000 0.785 144 P CB 0.123 31.843 31.700 0.033 0.000 0.923 145 N N -1.252 117.432 118.700 -0.027 0.000 2.708 145 N HA -0.207 4.533 4.740 0.000 0.000 0.251 145 N C -0.726 174.761 175.510 -0.039 0.000 1.017 145 N CA 0.114 53.156 53.050 -0.013 0.000 0.742 145 N CB -1.707 36.779 38.487 -0.003 0.000 0.943 145 N HN 0.326 nan 8.380 nan 0.000 0.539 146 L N 0.200 121.383 121.223 -0.068 0.000 2.426 146 L HA 0.133 4.473 4.340 0.000 0.000 0.271 146 L C 1.176 178.038 176.870 -0.013 0.000 1.169 146 L CA -0.190 54.614 54.840 -0.060 0.000 0.836 146 L CB 0.424 42.430 42.059 -0.088 0.000 1.112 146 L HN 0.178 nan 8.230 nan 0.000 0.465 147 E N 3.374 123.569 120.200 -0.008 0.000 2.390 147 E HA 0.053 4.403 4.350 0.000 0.000 0.261 147 E C -1.571 175.041 176.600 0.020 0.000 1.076 147 E CA -1.756 54.648 56.400 0.006 0.000 0.905 147 E CB 0.479 30.180 29.700 0.002 0.000 0.984 147 E HN 0.329 nan 8.360 nan 0.000 0.427 148 P HA -0.213 nan 4.420 nan 0.000 0.217 148 P C 0.653 177.986 177.300 0.055 0.000 1.158 148 P CA 1.635 64.755 63.100 0.033 0.000 0.887 148 P CB 0.309 32.015 31.700 0.010 0.000 0.792 149 E N -1.113 119.109 120.200 0.036 0.000 2.204 149 E HA -0.149 4.201 4.350 0.000 0.000 0.195 149 E C 1.580 178.244 176.600 0.108 0.000 0.990 149 E CA 1.132 57.565 56.400 0.054 0.000 0.821 149 E CB -0.674 29.037 29.700 0.018 0.000 0.750 149 E HN 0.353 nan 8.360 nan 0.000 0.477 150 D N -0.338 120.102 120.400 0.067 0.000 2.162 150 D HA -0.051 4.589 4.640 0.000 0.000 0.205 150 D C 1.846 178.175 176.300 0.048 0.000 0.964 150 D CA 0.263 54.291 54.000 0.046 0.000 0.847 150 D CB -0.268 40.535 40.800 0.005 0.000 0.988 150 D HN 0.069 nan 8.370 nan 0.000 0.480 151 L N 0.638 121.894 121.223 0.055 0.000 2.043 151 L HA -0.154 4.186 4.340 0.000 0.000 0.212 151 L C 2.085 179.001 176.870 0.077 0.000 1.075 151 L CA 1.357 56.230 54.840 0.056 0.000 0.752 151 L CB -0.791 41.312 42.059 0.074 0.000 0.891 151 L HN -0.046 nan 8.230 nan 0.000 0.432 152 F N 0.525 120.465 119.950 -0.018 0.000 2.095 152 F HA -0.233 4.294 4.527 0.000 0.000 0.298 152 F C 2.351 178.137 175.800 -0.024 0.000 1.104 152 F CA 2.049 60.035 58.000 -0.024 0.000 1.232 152 F CB -0.331 38.651 39.000 -0.030 0.000 0.987 152 F HN 0.187 nan 8.300 nan 0.000 0.475 153 E N -0.070 120.071 120.200 -0.098 0.000 2.051 153 E HA -0.168 4.182 4.350 0.000 0.000 0.192 153 E C 2.267 178.743 176.600 -0.207 0.000 0.991 153 E CA 1.917 58.198 56.400 -0.198 0.000 0.799 153 E CB -1.102 28.584 29.700 -0.023 0.000 0.748 153 E HN 0.421 nan 8.360 nan 0.000 0.449 154 T N 2.193 116.675 114.554 -0.120 0.000 2.643 154 T HA -0.105 4.245 4.350 0.000 0.000 0.264 154 T C 2.091 176.720 174.700 -0.119 0.000 1.045 154 T CA 1.001 63.044 62.100 -0.096 0.000 1.155 154 T CB -0.352 68.486 68.868 -0.051 0.000 0.863 154 T HN 0.127 nan 8.240 nan 0.000 0.420 155 I N 0.760 121.261 120.570 -0.115 0.000 2.286 155 I HA -0.199 3.971 4.170 0.000 0.000 0.248 155 I C 2.351 178.355 176.117 -0.188 0.000 1.115 155 I CA 1.051 62.281 61.300 -0.117 0.000 1.392 155 I CB -0.054 37.906 38.000 -0.065 0.000 1.065 155 I HN 0.170 nan 8.210 nan 0.000 0.418 156 S N 0.312 115.816 115.700 -0.326 0.000 2.368 156 S HA -0.192 4.278 4.470 0.000 0.000 0.225 156 S C 1.843 176.308 174.600 -0.225 0.000 1.030 156 S CA 1.024 59.007 58.200 -0.361 0.000 0.999 156 S CB -0.189 62.605 63.200 -0.675 0.000 0.844 156 S HN 0.485 nan 8.310 nan 0.000 0.459 157 Q N 0.891 120.571 119.800 -0.200 0.000 2.167 157 Q HA 0.100 4.440 4.340 0.000 0.000 0.202 157 Q C 2.444 178.379 176.000 -0.108 0.000 0.970 157 Q CA 1.261 56.985 55.803 -0.131 0.000 0.855 157 Q CB -0.666 28.006 28.738 -0.111 0.000 0.911 157 Q HN 0.565 nan 8.270 nan 0.000 0.438 158 A N 0.821 123.568 122.820 -0.120 0.000 1.873 158 A HA -0.152 4.168 4.320 0.000 0.000 0.215 158 A C 2.133 179.656 177.584 -0.101 0.000 1.186 158 A CA 1.299 53.266 52.037 -0.117 0.000 0.616 158 A CB -0.673 18.239 19.000 -0.146 0.000 0.823 158 A HN 0.328 nan 8.150 nan 0.000 0.442 159 L N -0.771 120.391 121.223 -0.101 0.000 1.994 159 L HA -0.111 4.229 4.340 0.000 0.000 0.208 159 L C 2.191 179.028 176.870 -0.054 0.000 1.071 159 L CA 1.722 56.517 54.840 -0.075 0.000 0.745 159 L CB -0.686 41.328 42.059 -0.074 0.000 0.892 159 L HN 0.247 nan 8.230 nan 0.000 0.431 160 L N 0.362 121.548 121.223 -0.062 0.000 2.013 160 L HA -0.254 4.086 4.340 0.000 0.000 0.212 160 L C 2.408 179.261 176.870 -0.028 0.000 1.073 160 L CA 1.768 56.585 54.840 -0.040 0.000 0.753 160 L CB -1.507 40.521 42.059 -0.052 0.000 0.890 160 L HN 0.463 nan 8.230 nan 0.000 0.432 161 N N -1.001 117.676 118.700 -0.039 0.000 2.396 161 N HA -0.048 4.692 4.740 0.000 0.000 0.180 161 N C 1.704 177.201 175.510 -0.022 0.000 1.028 161 N CA 1.104 54.138 53.050 -0.028 0.000 0.893 161 N CB 0.139 38.605 38.487 -0.034 0.000 0.967 161 N HN 0.367 nan 8.380 nan 0.000 0.440 162 A N 1.354 124.156 122.820 -0.029 0.000 1.855 162 A HA 0.156 4.476 4.320 0.000 0.000 0.213 162 A C 2.372 179.950 177.584 -0.009 0.000 1.195 162 A CA 1.412 53.436 52.037 -0.021 0.000 0.610 162 A CB -0.798 18.180 19.000 -0.036 0.000 0.837 162 A HN 0.241 nan 8.150 nan 0.000 0.444 163 A N -0.077 122.738 122.820 -0.007 0.000 2.032 163 A HA -0.204 4.116 4.320 0.000 0.000 0.221 163 A C 1.571 179.161 177.584 0.010 0.000 1.165 163 A CA 2.030 54.070 52.037 0.006 0.000 0.645 163 A CB -0.603 18.407 19.000 0.016 0.000 0.807 163 A HN 0.438 nan 8.150 nan 0.000 0.453 164 D N -1.162 119.243 120.400 0.008 0.000 2.347 164 D HA -0.007 4.633 4.640 0.000 0.000 0.215 164 D C 1.661 177.966 176.300 0.007 0.000 0.976 164 D CA 0.493 54.501 54.000 0.012 0.000 0.884 164 D CB 0.001 40.807 40.800 0.010 0.000 0.915 164 D HN 0.177 nan 8.370 nan 0.000 0.526 165 R N 0.414 120.916 120.500 0.004 0.000 2.432 165 R HA 0.122 4.462 4.340 0.000 0.000 0.260 165 R C -0.407 175.894 176.300 0.002 0.000 0.935 165 R CA -0.071 56.031 56.100 0.003 0.000 1.080 165 R CB 0.456 30.758 30.300 0.004 0.000 1.155 165 R HN 0.047 nan 8.270 nan 0.000 0.531 166 D N -0.556 119.843 120.400 -0.001 0.000 2.408 166 D HA 0.310 4.950 4.640 0.000 0.000 0.243 166 D C 0.629 176.918 176.300 -0.020 0.000 1.075 166 D CA -0.318 53.678 54.000 -0.006 0.000 0.832 166 D CB 1.823 42.622 40.800 -0.003 0.000 1.162 166 D HN -0.007 nan 8.370 nan 0.000 0.515 167 A N 3.865 126.668 122.820 -0.028 0.000 2.067 167 A HA -0.016 4.304 4.320 0.000 0.000 0.219 167 A C 1.690 179.225 177.584 -0.082 0.000 1.158 167 A CA 0.834 52.841 52.037 -0.049 0.000 0.661 167 A CB -0.271 18.702 19.000 -0.045 0.000 0.801 167 A HN 0.684 nan 8.150 nan 0.000 0.452 168 L N -0.569 120.614 121.223 -0.067 0.000 2.667 168 L HA 0.206 4.546 4.340 0.000 0.000 0.232 168 L C -0.025 176.803 176.870 -0.070 0.000 1.138 168 L CA -0.129 54.659 54.840 -0.087 0.000 0.921 168 L CB 0.165 42.186 42.059 -0.063 0.000 1.180 168 L HN 0.130 nan 8.230 nan 0.000 0.487 169 S N -0.748 114.924 115.700 -0.046 0.000 2.568 169 S HA 0.877 5.347 4.470 0.000 0.000 0.293 169 S C 0.254 174.862 174.600 0.013 0.000 1.089 169 S CA 0.074 58.270 58.200 -0.008 0.000 0.945 169 S CB 2.537 65.743 63.200 0.010 0.000 1.077 169 S HN 0.438 nan 8.310 nan 0.000 0.485 170 G N 0.811 109.653 108.800 0.069 0.000 2.301 170 G HA2 0.065 4.025 3.960 0.000 0.000 0.194 170 G HA3 0.065 4.025 3.960 0.000 0.000 0.194 170 G C -1.288 173.783 174.900 0.285 0.000 1.266 170 G CA -0.056 45.126 45.100 0.136 0.000 1.210 170 G HN 0.883 nan 8.290 nan 0.000 0.524 171 W N 0.490 121.811 121.300 0.035 0.000 4.849 171 W HA 0.267 4.927 4.660 0.000 0.000 0.358 171 W C 1.232 177.786 176.519 0.058 0.000 1.331 171 W CA 2.473 59.844 57.345 0.044 0.000 0.844 171 W CB -1.370 28.119 29.460 0.049 0.000 2.434 171 W HN 2.654 nan 8.180 nan 0.000 1.458 172 G N -0.996 107.927 108.800 0.206 0.000 2.484 172 G HA2 0.582 4.542 3.960 0.000 0.000 0.685 172 G HA3 0.582 4.542 3.960 0.000 0.000 0.685 172 G C -0.919 174.051 174.900 0.116 0.000 1.294 172 G CA -0.281 44.905 45.100 0.142 0.000 0.879 172 G HN 1.551 nan 8.290 nan 0.000 0.646 173 A N -0.904 121.959 122.820 0.073 0.000 2.589 173 A HA 0.981 5.301 4.320 0.000 0.000 0.296 173 A C -1.016 176.504 177.584 -0.106 0.000 1.062 173 A CA 0.132 52.171 52.037 0.003 0.000 0.686 173 A CB 1.921 20.923 19.000 0.002 0.000 1.282 173 A HN 2.352 nan 8.150 nan 0.000 0.404 174 V N 2.050 121.843 119.914 -0.202 0.000 2.656 174 V HA 0.784 4.904 4.120 0.000 0.000 0.307 174 V C -1.255 174.696 176.094 -0.238 0.000 1.051 174 V CA -0.431 61.612 62.300 -0.429 0.000 0.893 174 V CB 1.897 33.295 31.823 -0.708 0.000 0.999 174 V HN 1.018 nan 8.190 nan 0.000 0.426 175 V N 6.845 126.622 119.914 -0.229 0.000 2.588 175 V HA 0.540 4.660 4.120 0.000 0.000 0.304 175 V C -1.326 174.679 176.094 -0.149 0.000 1.042 175 V CA -0.649 61.616 62.300 -0.058 0.000 0.877 175 V CB 1.886 33.778 31.823 0.115 0.000 0.996 175 V HN 0.838 nan 8.190 nan 0.000 0.425 176 Y N 4.317 124.572 120.300 -0.076 0.000 2.335 176 Y HA 0.595 5.145 4.550 0.000 0.000 0.338 176 Y C 0.015 175.829 175.900 -0.144 0.000 0.977 176 Y CA -0.822 57.182 58.100 -0.160 0.000 1.114 176 Y CB 1.677 39.945 38.460 -0.320 0.000 1.182 176 Y HN 0.353 nan 8.280 nan 0.000 0.463 177 I N 5.913 126.490 120.570 0.010 0.000 2.362 177 I HA 0.361 4.531 4.170 0.000 0.000 0.289 177 I C -0.422 175.656 176.117 -0.064 0.000 0.994 177 I CA -0.858 60.438 61.300 -0.006 0.000 1.158 177 I CB 1.111 39.112 38.000 0.001 0.000 1.315 177 I HN 0.537 nan 8.210 nan 0.000 0.451 178 I N 6.793 127.312 120.570 -0.086 0.000 2.389 178 I HA 0.383 4.553 4.170 0.000 0.000 0.288 178 I C 0.078 176.183 176.117 -0.020 0.000 0.999 178 I CA -0.460 60.782 61.300 -0.096 0.000 1.129 178 I CB 1.550 39.425 38.000 -0.208 0.000 1.288 178 I HN 0.479 nan 8.210 nan 0.000 0.444 182 D N 1.478 121.880 120.400 0.004 0.000 2.338 182 D HA -0.035 4.605 4.640 0.000 0.000 0.224 182 D C 0.541 176.846 176.300 0.009 0.000 0.967 182 D CA 0.552 54.553 54.000 0.002 0.000 0.896 182 D CB 0.550 41.349 40.800 -0.001 0.000 1.028 182 D HN 0.418 nan 8.370 nan 0.000 0.493 183 E N 0.047 120.253 120.200 0.009 0.000 2.343 183 E HA 0.553 4.903 4.350 0.000 0.000 0.270 183 E C -1.531 175.075 176.600 0.010 0.000 0.895 183 E CA -1.098 55.308 56.400 0.010 0.000 0.767 183 E CB 2.730 32.428 29.700 -0.002 0.000 1.248 183 E HN -0.169 nan 8.360 nan 0.000 0.440 184 V N 2.300 122.226 119.914 0.019 0.000 2.443 184 V HA 0.340 4.460 4.120 0.000 0.000 0.293 184 V C -0.681 175.418 176.094 0.008 0.000 1.021 184 V CA -0.752 61.556 62.300 0.014 0.000 0.848 184 V CB 1.590 33.455 31.823 0.070 0.000 0.998 184 V HN 0.621 nan 8.190 nan 0.000 0.424 185 V N 4.811 124.706 119.914 -0.032 0.000 2.483 185 V HA 0.542 4.662 4.120 0.000 0.000 0.295 185 V C -0.072 175.946 176.094 -0.127 0.000 1.035 185 V CA -0.833 61.424 62.300 -0.072 0.000 0.896 185 V CB 1.901 33.656 31.823 -0.113 0.000 0.986 185 V HN 0.830 nan 8.190 nan 0.000 0.447 186 K N 4.775 125.070 120.400 -0.175 0.000 2.413 186 K HA 0.626 4.946 4.320 0.000 0.000 0.257 186 K C -0.849 175.624 176.600 -0.212 0.000 0.946 186 K CA -0.695 55.369 56.287 -0.372 0.000 0.823 186 K CB 1.192 33.420 32.500 -0.455 0.000 1.109 186 K HN 0.697 nan 8.250 nan 0.000 0.427 187 R N 3.350 123.721 120.500 -0.215 0.000 2.534 187 R HA 0.286 4.626 4.340 0.000 0.000 0.301 187 R C -1.239 175.045 176.300 -0.028 0.000 0.961 187 R CA -0.909 55.170 56.100 -0.035 0.000 0.871 187 R CB 1.261 31.539 30.300 -0.038 0.000 1.170 187 R HN 0.441 nan 8.270 nan 0.000 0.446 188 Y N 2.562 122.840 120.300 -0.037 0.000 2.313 188 Y HA 0.304 4.854 4.550 0.000 0.000 0.332 188 Y C 0.604 176.522 175.900 0.029 0.000 1.071 188 Y CA -0.466 57.625 58.100 -0.015 0.000 1.169 188 Y CB 0.909 39.352 38.460 -0.027 0.000 1.192 188 Y HN 0.263 nan 8.280 nan 0.000 0.487 189 L N 3.087 124.388 121.223 0.130 0.000 2.416 189 L HA 0.473 4.813 4.340 0.000 0.000 0.262 189 L C -0.006 176.917 176.870 0.088 0.000 1.093 189 L CA -1.110 53.791 54.840 0.102 0.000 0.801 189 L CB 1.037 43.118 42.059 0.036 0.000 1.191 189 L HN 0.474 nan 8.230 nan 0.000 0.459 190 K N 2.970 123.409 120.400 0.064 0.000 2.265 190 K HA 0.640 4.960 4.320 0.000 0.000 0.267 190 K C -0.904 175.717 176.600 0.035 0.000 0.994 190 K CA -0.463 55.852 56.287 0.047 0.000 0.860 190 K CB 1.036 33.558 32.500 0.037 0.000 1.099 190 K HN 0.652 nan 8.250 nan 0.000 0.448 191 M N 1.231 120.854 119.600 0.039 0.000 2.683 191 M HA 0.486 4.966 4.480 0.000 0.000 0.274 191 M C -1.080 175.249 176.300 0.049 0.000 1.272 191 M CA -1.206 54.119 55.300 0.040 0.000 0.833 191 M CB 1.629 34.258 32.600 0.048 0.000 1.708 191 M HN 0.361 nan 8.290 nan 0.000 0.463 192 R N 0.786 121.318 120.500 0.054 0.000 2.811 192 R HA 0.152 4.492 4.340 0.000 0.000 0.265 192 R C -0.410 175.954 176.300 0.108 0.000 1.026 192 R CA -0.295 55.844 56.100 0.065 0.000 1.142 192 R CB -0.027 30.311 30.300 0.064 0.000 1.027 192 R HN 0.607 nan 8.270 nan 0.000 0.465 193 Q N 1.320 121.187 119.800 0.112 0.000 2.211 193 Q HA 0.108 4.448 4.340 0.000 0.000 0.301 193 Q C -0.975 175.218 176.000 0.323 0.000 0.884 193 Q CA -0.097 55.812 55.803 0.177 0.000 1.115 193 Q CB 0.566 29.291 28.738 -0.021 0.000 1.217 193 Q HN 0.687 nan 8.270 nan 0.000 0.451 194 D N 0.000 120.552 120.400 0.253 0.000 6.856 194 D HA 0.000 4.640 4.640 0.000 0.000 0.175 194 D CA 0.000 54.121 54.000 0.201 0.000 0.868 194 D CB 0.000 40.868 40.800 0.113 0.000 0.688 194 D HN 0.000 nan 8.370 nan 0.000 0.683