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 3nuw_1_B DATA FIRST_RESID 2 DATA SEQUENCE TARYIAIDWG STNLRAWLYQ GEECLESRQS EAGVTRLNGR SPAAVLAEIT DATA SEQUENCE QHWRDGATPV VXAGXVGSNV GWKIAPYLPL PAAFSDIGQQ LTAVGDNIWI DATA SEQUENCE IPGLCVSRDD NHNVXRGEET QLLGARALAP SSVYVXPGTH CKWVLADRRQ DATA SEQUENCE IHDFRTVLTG ELHHLLLQLS LVGAGLPPQE TSAAAFAAGL QRGINNPAVL DATA SEQUENCE PQLFEVRASH VLGALPREQV SEFLSGLLIG AEVATLSDTF AGQQAISLVA DATA SEQUENCE GSSLTSRYQQ AFAAIGREVS AVAGDTAFQT GIRSIAYAVA N 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.704 174.700 0.007 0.000 1.109 2 T CA 0.000 62.204 62.100 0.173 0.000 1.349 2 T CB 0.000 68.981 68.868 0.188 0.000 0.612 3 A N 1.481 124.160 122.820 -0.235 0.000 2.331 3 A HA 0.771 5.091 4.320 0.000 0.000 0.283 3 A C 0.366 177.935 177.584 -0.025 0.000 1.142 3 A CA -0.719 51.110 52.037 -0.347 0.000 0.812 3 A CB 0.481 18.907 19.000 -0.957 0.000 1.074 3 A HN 0.922 nan 8.150 nan 0.000 0.497 4 R N 1.388 121.889 120.500 0.002 0.000 2.254 4 R HA 0.552 4.892 4.340 0.000 0.000 0.318 4 R C -1.340 175.030 176.300 0.117 0.000 1.031 4 R CA -0.133 55.979 56.100 0.020 0.000 0.905 4 R CB 0.546 30.835 30.300 -0.018 0.000 1.050 4 R HN 0.833 nan 8.270 nan 0.000 0.456 5 Y N 1.134 121.428 120.300 -0.010 0.000 2.656 5 Y HA 0.548 5.098 4.550 -0.000 0.000 0.334 5 Y C -1.471 174.485 175.900 0.094 0.000 1.179 5 Y CA -1.374 56.745 58.100 0.031 0.000 1.050 5 Y CB 1.064 39.518 38.460 -0.010 0.000 1.308 5 Y HN 0.312 nan 8.280 nan 0.000 0.456 6 I N 2.565 123.293 120.570 0.263 0.000 2.389 6 I HA 0.735 4.905 4.170 0.000 0.000 0.288 6 I C -0.443 175.941 176.117 0.444 0.000 0.999 6 I CA -1.044 60.419 61.300 0.273 0.000 1.129 6 I CB 1.760 39.964 38.000 0.341 0.000 1.288 6 I HN 0.884 nan 8.210 nan 0.000 0.444 7 A N 7.932 131.060 122.820 0.514 0.000 2.305 7 A HA 0.832 5.152 4.320 0.000 0.000 0.322 7 A C -0.675 177.329 177.584 0.700 0.000 1.187 7 A CA -0.436 51.945 52.037 0.574 0.000 0.825 7 A CB 0.777 20.098 19.000 0.535 0.000 1.164 7 A HN 0.546 nan 8.150 nan 0.000 0.498 8 I N 2.169 123.107 120.570 0.613 0.000 2.499 8 I HA 0.299 4.469 4.170 0.000 0.000 0.288 8 I C -1.229 175.280 176.117 0.653 0.000 1.048 8 I CA -0.402 61.228 61.300 0.550 0.000 1.062 8 I CB 1.970 40.207 38.000 0.394 0.000 1.238 8 I HN 0.666 nan 8.210 nan 0.000 0.426 9 D N 6.527 127.282 120.400 0.592 0.000 2.441 9 D HA 0.205 4.845 4.640 0.000 0.000 0.231 9 D C -1.312 175.176 176.300 0.314 0.000 1.073 9 D CA -0.108 54.143 54.000 0.418 0.000 0.850 9 D CB 0.947 41.840 40.800 0.156 0.000 1.062 9 D HN 0.297 nan 8.370 nan 0.000 0.524 10 W N 5.432 126.839 121.300 0.178 0.000 2.363 10 W HA 0.598 5.258 4.660 0.000 0.000 0.314 10 W C -0.131 176.449 176.519 0.102 0.000 0.994 10 W CA -1.086 56.336 57.345 0.129 0.000 1.449 10 W CB 1.076 30.631 29.460 0.158 0.000 1.248 10 W HN 0.411 nan 8.180 nan 0.000 0.409 11 G N 1.528 110.573 108.800 0.408 0.000 2.568 11 G HA2 0.271 4.231 3.960 0.000 0.000 0.293 11 G HA3 0.271 4.231 3.960 0.000 0.000 0.293 11 G C 0.550 175.574 174.900 0.207 0.000 1.347 11 G CA -0.355 44.885 45.100 0.234 0.000 1.039 11 G HN 0.251 nan 8.290 nan 0.000 0.523 12 S N -1.099 114.673 115.700 0.121 0.000 2.382 12 S HA -0.129 4.341 4.470 0.000 0.000 0.228 12 S C 2.280 176.940 174.600 0.100 0.000 1.027 12 S CA 2.017 60.270 58.200 0.088 0.000 0.991 12 S CB -0.166 63.071 63.200 0.062 0.000 0.823 12 S HN 0.888 nan 8.310 nan 0.000 0.469 13 T N -2.635 111.978 114.554 0.099 0.000 3.004 13 T HA 0.323 4.673 4.350 0.000 0.000 0.266 13 T C 0.006 174.751 174.700 0.074 0.000 0.986 13 T CA -0.388 61.758 62.100 0.076 0.000 0.902 13 T CB 0.071 68.966 68.868 0.045 0.000 1.118 13 T HN 0.149 nan 8.240 nan 0.000 0.522 14 N N 0.295 119.052 118.700 0.095 0.000 2.277 14 N HA 0.647 5.387 4.740 0.000 0.000 0.286 14 N C -2.195 173.350 175.510 0.057 0.000 1.140 14 N CA -0.851 52.227 53.050 0.046 0.000 0.799 14 N CB 2.251 40.749 38.487 0.018 0.000 1.596 14 N HN 0.236 nan 8.380 nan 0.000 0.473 15 L N 1.591 122.766 121.223 -0.080 0.000 2.409 15 L HA 0.661 5.001 4.340 0.000 0.000 0.272 15 L C -1.229 175.478 176.870 -0.273 0.000 0.980 15 L CA -0.283 54.406 54.840 -0.252 0.000 0.826 15 L CB 1.400 43.106 42.059 -0.589 0.000 1.268 15 L HN 0.585 nan 8.230 nan 0.000 0.407 16 R N 3.726 124.070 120.500 -0.260 0.000 2.686 16 R HA 0.958 5.298 4.340 0.000 0.000 0.286 16 R C -1.280 174.730 176.300 -0.483 0.000 0.969 16 R CA -0.783 55.035 56.100 -0.469 0.000 0.898 16 R CB 2.186 32.134 30.300 -0.587 0.000 1.183 16 R HN 0.829 nan 8.270 nan 0.000 0.456 17 A N 2.500 124.963 122.820 -0.594 0.000 2.475 17 A HA 0.758 5.078 4.320 0.000 0.000 0.301 17 A C -1.748 175.792 177.584 -0.072 0.000 1.059 17 A CA -0.633 51.351 52.037 -0.088 0.000 0.710 17 A CB 1.540 20.572 19.000 0.052 0.000 1.288 17 A HN 0.626 nan 8.150 nan 0.000 0.408 18 W N 1.677 123.178 121.300 0.334 0.000 3.129 18 W HA 0.472 5.132 4.660 0.000 0.000 0.333 18 W C -1.428 174.926 176.519 -0.274 0.000 1.141 18 W CA -0.760 56.625 57.345 0.067 0.000 1.224 18 W CB 2.050 31.632 29.460 0.202 0.000 1.393 18 W HN 0.639 nan 8.180 nan 0.000 0.499 19 L N 3.637 124.440 121.223 -0.699 0.000 2.282 19 L HA 0.538 4.878 4.340 0.000 0.000 0.288 19 L C -1.551 174.930 176.870 -0.648 0.000 1.033 19 L CA -0.397 53.920 54.840 -0.871 0.000 0.807 19 L CB 0.441 41.560 42.059 -1.566 0.000 1.209 19 L HN 0.272 nan 8.230 nan 0.000 0.423 20 Y N 2.786 122.701 120.300 -0.643 0.000 2.485 20 Y HA 0.588 5.138 4.550 -0.000 0.000 0.345 20 Y C -0.456 175.154 175.900 -0.484 0.000 0.998 20 Y CA -0.515 57.217 58.100 -0.612 0.000 1.059 20 Y CB 2.034 39.894 38.460 -1.001 0.000 1.234 20 Y HN 0.569 nan 8.280 nan 0.000 0.461 21 Q N 2.007 121.754 119.800 -0.088 0.000 2.401 21 Q HA 0.547 4.887 4.340 0.000 0.000 0.260 21 Q C 0.309 176.379 176.000 0.117 0.000 1.034 21 Q CA 0.246 56.044 55.803 -0.009 0.000 0.737 21 Q CB 0.996 29.712 28.738 -0.037 0.000 1.227 21 Q HN 0.913 nan 8.270 nan 0.000 0.488 22 G N 3.243 112.177 108.800 0.224 0.000 2.591 22 G HA2 -0.389 3.571 3.960 0.000 0.000 0.298 22 G HA3 -0.389 3.571 3.960 0.000 0.000 0.298 22 G C 0.513 175.611 174.900 0.330 0.000 1.195 22 G CA 0.465 45.761 45.100 0.327 0.000 0.989 22 G HN 0.666 nan 8.290 nan 0.000 0.551 23 E N 1.457 121.792 120.200 0.224 0.000 2.502 23 E HA 0.136 4.486 4.350 0.000 0.000 0.194 23 E C 0.992 177.754 176.600 0.271 0.000 1.062 23 E CA 0.346 56.873 56.400 0.212 0.000 0.867 23 E CB 0.221 29.984 29.700 0.105 0.000 0.888 23 E HN 0.512 nan 8.360 nan 0.000 0.510 24 E N 1.145 121.462 120.200 0.194 0.000 2.194 24 E HA 0.072 4.422 4.350 0.000 0.000 0.284 24 E C -1.194 175.321 176.600 -0.142 0.000 1.035 24 E CA -0.390 56.036 56.400 0.045 0.000 0.836 24 E CB 0.861 30.558 29.700 -0.006 0.000 1.070 24 E HN 0.042 nan 8.360 nan 0.000 0.401 25 C N 7.402 126.498 119.300 -0.340 0.000 2.322 25 C HA 0.261 4.721 4.460 0.000 0.000 0.343 25 C C 1.508 176.241 174.990 -0.429 0.000 1.190 25 C CA -0.531 58.006 59.018 -0.802 0.000 1.704 25 C CB -1.488 25.873 27.740 -0.631 0.000 2.293 25 C HN 0.934 nan 8.230 nan 0.000 0.523 26 L N 3.120 124.075 121.223 -0.446 0.000 2.131 26 L HA 0.199 4.539 4.340 0.000 0.000 0.206 26 L C 1.213 177.935 176.870 -0.247 0.000 1.087 26 L CA 1.156 55.815 54.840 -0.302 0.000 0.767 26 L CB -0.193 41.670 42.059 -0.326 0.000 0.917 26 L HN 0.742 nan 8.230 nan 0.000 0.441 27 E N -0.884 119.127 120.200 -0.315 0.000 2.380 27 E HA 0.271 4.621 4.350 0.000 0.000 0.281 27 E C -1.428 175.144 176.600 -0.048 0.000 0.999 27 E CA -0.324 56.005 56.400 -0.119 0.000 0.800 27 E CB 1.998 31.721 29.700 0.038 0.000 1.228 27 E HN 0.011 nan 8.360 nan 0.000 0.436 28 S N 2.967 118.708 115.700 0.069 0.000 2.542 28 S HA 0.808 5.278 4.470 0.000 0.000 0.293 28 S C -0.598 174.001 174.600 -0.002 0.000 1.089 28 S CA -0.880 57.313 58.200 -0.012 0.000 0.961 28 S CB 2.028 65.158 63.200 -0.116 0.000 1.062 28 S HN 0.513 nan 8.310 nan 0.000 0.483 29 R N 0.618 121.051 120.500 -0.111 0.000 2.808 29 R HA 0.619 4.959 4.340 0.000 0.000 0.272 29 R C -1.410 174.712 176.300 -0.297 0.000 0.995 29 R CA -0.854 55.145 56.100 -0.168 0.000 0.917 29 R CB 1.945 32.127 30.300 -0.196 0.000 1.217 29 R HN 0.737 nan 8.270 nan 0.000 0.471 30 Q N 1.196 120.852 119.800 -0.240 0.000 2.416 30 Q HA 0.541 4.881 4.340 0.000 0.000 0.281 30 Q C -1.776 174.105 176.000 -0.198 0.000 1.067 30 Q CA -0.378 55.282 55.803 -0.237 0.000 0.809 30 Q CB 2.696 31.326 28.738 -0.179 0.000 1.418 30 Q HN 0.608 nan 8.270 nan 0.000 0.411 31 S N 1.529 117.114 115.700 -0.192 0.000 2.550 31 S HA 0.323 4.793 4.470 0.000 0.000 0.270 31 S C -0.432 174.105 174.600 -0.106 0.000 1.145 31 S CA -0.383 57.724 58.200 -0.156 0.000 0.852 31 S CB 1.642 64.721 63.200 -0.202 0.000 1.119 31 S HN 0.690 nan 8.310 nan 0.000 0.465 32 E N 1.627 121.787 120.200 -0.068 0.000 2.502 32 E HA 0.180 4.530 4.350 0.000 0.000 0.194 32 E C 0.637 177.240 176.600 0.004 0.000 1.062 32 E CA 0.209 56.592 56.400 -0.029 0.000 0.867 32 E CB 0.140 29.826 29.700 -0.023 0.000 0.888 32 E HN 0.606 nan 8.360 nan 0.000 0.510 33 A N 1.492 124.311 122.820 -0.001 0.000 3.118 33 A HA 0.318 4.638 4.320 0.000 0.000 0.256 33 A C 0.801 178.533 177.584 0.247 0.000 1.667 33 A CA -0.098 51.986 52.037 0.077 0.000 1.338 33 A CB -0.592 18.435 19.000 0.045 0.000 1.127 33 A HN 0.196 nan 8.150 nan 0.000 0.634 34 G N -0.606 108.329 108.800 0.225 0.000 2.630 34 G HA2 0.266 4.226 3.960 0.000 0.000 0.236 34 G HA3 0.266 4.226 3.960 0.000 0.000 0.236 34 G C 1.164 176.231 174.900 0.277 0.000 1.248 34 G CA 0.164 45.462 45.100 0.329 0.000 0.844 34 G HN 1.202 nan 8.290 nan 0.000 0.588 35 V N -1.009 118.985 119.914 0.134 0.000 2.913 35 V HA -0.062 4.058 4.120 0.000 0.000 0.260 35 V C 2.200 178.274 176.094 -0.034 0.000 1.098 35 V CA 2.081 64.322 62.300 -0.098 0.000 1.121 35 V CB -1.085 30.543 31.823 -0.324 0.000 0.714 35 V HN 0.845 nan 8.190 nan 0.000 0.487 36 T N -2.638 111.926 114.554 0.017 0.000 3.086 36 T HA 0.277 4.627 4.350 0.000 0.000 0.250 36 T C 1.058 175.772 174.700 0.024 0.000 1.074 36 T CA -0.049 62.059 62.100 0.013 0.000 0.988 36 T CB -0.193 68.688 68.868 0.021 0.000 0.988 36 T HN 0.525 nan 8.240 nan 0.000 0.530 37 R N 0.427 120.954 120.500 0.044 0.000 2.795 37 R HA 0.465 4.805 4.340 0.000 0.000 0.320 37 R C 0.673 177.000 176.300 0.045 0.000 1.223 37 R CA -0.152 55.971 56.100 0.038 0.000 1.305 37 R CB 0.190 30.515 30.300 0.040 0.000 1.318 37 R HN 0.274 nan 8.270 nan 0.000 0.636 38 L N 0.036 121.279 121.223 0.032 0.000 2.313 38 L HA 0.007 4.347 4.340 0.000 0.000 0.214 38 L C 0.567 177.440 176.870 0.005 0.000 1.119 38 L CA 0.334 55.191 54.840 0.029 0.000 0.809 38 L CB -0.121 41.938 42.059 -0.001 0.000 0.933 38 L HN 0.516 nan 8.230 nan 0.000 0.449 39 N N 0.450 119.150 118.700 -0.001 0.000 2.758 39 N HA -0.206 4.534 4.740 0.000 0.000 0.248 39 N C 0.771 176.270 175.510 -0.018 0.000 1.076 39 N CA 0.943 53.988 53.050 -0.008 0.000 0.696 39 N CB -1.129 37.353 38.487 -0.007 0.000 0.979 39 N HN 0.541 nan 8.380 nan 0.000 0.550 40 G N -1.391 107.395 108.800 -0.024 0.000 2.179 40 G HA2 -0.372 3.588 3.960 0.000 0.000 0.260 40 G HA3 -0.372 3.588 3.960 0.000 0.000 0.260 40 G C 0.270 175.144 174.900 -0.043 0.000 0.977 40 G CA 0.632 45.713 45.100 -0.032 0.000 0.641 40 G HN 0.674 nan 8.290 nan 0.000 0.533 41 R N 1.056 121.529 120.500 -0.043 0.000 2.459 41 R HA 0.547 4.887 4.340 0.000 0.000 0.281 41 R C 1.110 177.356 176.300 -0.090 0.000 1.050 41 R CA 0.379 56.445 56.100 -0.057 0.000 1.055 41 R CB 0.959 31.233 30.300 -0.043 0.000 1.045 41 R HN 0.473 nan 8.270 nan 0.000 0.495 42 S N 2.663 118.288 115.700 -0.124 0.000 2.562 42 S HA 0.119 4.589 4.470 0.000 0.000 0.281 42 S C -1.729 172.709 174.600 -0.271 0.000 1.333 42 S CA -1.165 56.909 58.200 -0.210 0.000 1.052 42 S CB 1.131 64.204 63.200 -0.212 0.000 0.884 42 S HN 0.384 nan 8.310 nan 0.000 0.506 43 P HA -0.131 nan 4.420 nan 0.000 0.216 43 P C 1.618 178.544 177.300 -0.623 0.000 1.153 43 P CA 2.040 64.810 63.100 -0.550 0.000 0.858 43 P CB -0.263 30.739 31.700 -1.163 0.000 0.789 44 A N -0.003 122.262 122.820 -0.924 0.000 1.908 44 A HA -0.174 4.146 4.320 0.000 0.000 0.218 44 A C 2.368 179.863 177.584 -0.149 0.000 1.181 44 A CA 2.406 54.171 52.037 -0.453 0.000 0.627 44 A CB -1.615 17.263 19.000 -0.203 0.000 0.818 44 A HN 0.229 nan 8.150 nan 0.000 0.445 45 A N -0.720 122.009 122.820 -0.152 0.000 1.898 45 A HA 0.045 4.365 4.320 0.000 0.000 0.216 45 A C 2.216 179.754 177.584 -0.076 0.000 1.181 45 A CA 1.665 53.647 52.037 -0.092 0.000 0.620 45 A CB -0.884 18.064 19.000 -0.088 0.000 0.819 45 A HN 0.403 nan 8.150 nan 0.000 0.442 46 V N -0.249 119.633 119.914 -0.052 0.000 2.343 46 V HA -0.228 3.892 4.120 0.000 0.000 0.247 46 V C 2.493 178.520 176.094 -0.112 0.000 1.051 46 V CA 1.970 64.241 62.300 -0.048 0.000 1.036 46 V CB -0.757 31.111 31.823 0.074 0.000 0.654 46 V HN 0.591 nan 8.190 nan 0.000 0.451 47 L N 0.820 122.032 121.223 -0.019 0.000 2.072 47 L HA 0.020 4.360 4.340 0.000 0.000 0.205 47 L C 2.467 179.308 176.870 -0.048 0.000 1.079 47 L CA 2.195 57.029 54.840 -0.010 0.000 0.752 47 L CB -0.945 41.284 42.059 0.283 0.000 0.906 47 L HN 0.197 nan 8.230 nan 0.000 0.436 48 A N -0.648 122.153 122.820 -0.032 0.000 1.908 48 A HA -0.304 4.016 4.320 0.000 0.000 0.218 48 A C 2.341 179.835 177.584 -0.150 0.000 1.181 48 A CA 2.050 54.046 52.037 -0.068 0.000 0.627 48 A CB -0.759 18.209 19.000 -0.053 0.000 0.818 48 A HN 0.646 nan 8.150 nan 0.000 0.445 49 E N -0.657 119.446 120.200 -0.161 0.000 2.072 49 E HA -0.108 4.242 4.350 0.000 0.000 0.190 49 E C 1.869 178.294 176.600 -0.292 0.000 0.982 49 E CA 0.994 57.273 56.400 -0.202 0.000 0.803 49 E CB -0.189 29.412 29.700 -0.165 0.000 0.755 49 E HN 0.611 nan 8.360 nan 0.000 0.453 50 I N 0.897 121.278 120.570 -0.316 0.000 2.676 50 I HA -0.134 4.036 4.170 0.000 0.000 0.259 50 I C 1.594 177.297 176.117 -0.690 0.000 1.194 50 I CA 1.524 62.559 61.300 -0.442 0.000 1.473 50 I CB 0.114 37.871 38.000 -0.405 0.000 1.096 50 I HN 0.239 nan 8.210 nan 0.000 0.443 51 T N -2.648 111.593 114.554 -0.521 0.000 3.134 51 T HA 0.104 4.454 4.350 0.000 0.000 0.260 51 T C 0.699 175.133 174.700 -0.442 0.000 1.027 51 T CA -0.406 61.375 62.100 -0.531 0.000 0.913 51 T CB -0.157 68.672 68.868 -0.065 0.000 1.046 51 T HN 0.256 nan 8.240 nan 0.000 0.553 52 Q N 1.378 120.883 119.800 -0.491 0.000 2.283 52 Q HA -0.065 4.275 4.340 0.000 0.000 0.301 52 Q C 0.132 175.871 176.000 -0.435 0.000 1.063 52 Q CA 0.538 56.050 55.803 -0.486 0.000 0.952 52 Q CB -0.016 28.410 28.738 -0.520 0.000 1.166 52 Q HN 0.606 nan 8.270 nan 0.000 0.381 53 H N 1.301 120.349 119.070 -0.037 0.000 3.641 53 H HA -0.216 4.340 4.556 0.000 0.000 0.193 53 H C -0.199 175.291 175.328 0.269 0.000 1.013 53 H CA 1.317 57.414 56.048 0.082 0.000 1.212 53 H CB -1.237 28.569 29.762 0.073 0.000 1.089 53 H HN 0.735 nan 8.280 nan 0.000 0.339 54 W N 1.520 122.850 121.300 0.051 0.000 2.907 54 W HA 0.220 4.880 4.660 0.000 0.000 0.271 54 W C 1.374 177.913 176.519 0.033 0.000 1.253 54 W CA -0.091 57.277 57.345 0.039 0.000 1.501 54 W CB 0.343 29.817 29.460 0.024 0.000 1.047 54 W HN -0.088 nan 8.180 nan 0.000 0.610 55 R N 2.336 122.986 120.500 0.251 0.000 2.441 55 R HA 0.276 4.616 4.340 0.000 0.000 0.284 55 R C -0.367 176.004 176.300 0.119 0.000 1.070 55 R CA 0.201 56.399 56.100 0.163 0.000 1.047 55 R CB 0.573 30.936 30.300 0.104 0.000 1.016 55 R HN -0.074 nan 8.270 nan 0.000 0.477 56 D N 0.330 120.791 120.400 0.101 0.000 2.596 56 D HA 0.165 4.805 4.640 0.000 0.000 0.262 56 D C 0.897 177.239 176.300 0.070 0.000 1.210 56 D CA -0.643 53.402 54.000 0.075 0.000 0.873 56 D CB 0.274 41.113 40.800 0.066 0.000 1.408 56 D HN 0.360 nan 8.370 nan 0.000 0.441 57 G N 0.261 109.095 108.800 0.056 0.000 2.703 57 G HA2 -0.242 3.718 3.960 0.000 0.000 0.222 57 G HA3 -0.242 3.718 3.960 0.000 0.000 0.222 57 G C 1.132 176.069 174.900 0.063 0.000 1.183 57 G CA 1.825 46.957 45.100 0.052 0.000 0.775 57 G HN 0.924 nan 8.290 nan 0.000 0.615 58 A N -0.803 122.052 122.820 0.059 0.000 2.337 58 A HA 0.500 4.820 4.320 0.000 0.000 0.227 58 A C 0.839 178.467 177.584 0.073 0.000 1.259 58 A CA 0.541 52.613 52.037 0.059 0.000 0.870 58 A CB 0.188 19.212 19.000 0.040 0.000 0.927 58 A HN 0.186 nan 8.150 nan 0.000 0.497 59 T N 3.843 118.452 114.554 0.092 0.000 2.853 59 T HA 0.402 4.752 4.350 0.000 0.000 0.317 59 T C -2.825 171.971 174.700 0.160 0.000 1.059 59 T CA -1.194 60.974 62.100 0.113 0.000 0.954 59 T CB 1.334 70.264 68.868 0.104 0.000 0.994 59 T HN 0.213 nan 8.240 nan 0.000 0.479 60 P HA 0.239 nan 4.420 nan 0.000 0.275 60 P C -0.647 176.825 177.300 0.287 0.000 1.228 60 P CA -0.386 62.874 63.100 0.267 0.000 0.786 60 P CB 0.876 32.744 31.700 0.280 0.000 0.927 61 V N 3.741 123.831 119.914 0.294 0.000 2.370 61 V HA 0.245 4.365 4.120 0.000 0.000 0.279 61 V C 0.830 177.128 176.094 0.339 0.000 1.029 61 V CA -0.333 62.145 62.300 0.297 0.000 0.870 61 V CB 1.388 33.356 31.823 0.240 0.000 0.984 61 V HN 0.326 nan 8.190 nan 0.000 0.451 68 G N 1.359 110.149 108.800 -0.017 0.000 3.337 68 G HA2 0.347 4.307 3.960 0.000 0.000 0.246 68 G HA3 0.347 4.307 3.960 0.000 0.000 0.246 68 G C 0.581 175.437 174.900 -0.074 0.000 1.131 68 G CA 0.802 45.878 45.100 -0.040 0.000 0.773 68 G HN 0.854 nan 8.290 nan 0.000 0.544 69 S N 0.333 115.999 115.700 -0.056 0.000 2.686 69 S HA 0.175 4.645 4.470 0.000 0.000 0.270 69 S C 1.430 176.001 174.600 -0.049 0.000 1.194 69 S CA -0.024 58.140 58.200 -0.060 0.000 0.990 69 S CB 1.029 64.222 63.200 -0.011 0.000 1.029 69 S HN 0.178 nan 8.310 nan 0.000 0.560 70 N N -0.025 118.655 118.700 -0.033 0.000 2.609 70 N HA -0.107 4.633 4.740 0.000 0.000 0.190 70 N C 1.069 176.572 175.510 -0.012 0.000 1.157 70 N CA 1.077 54.117 53.050 -0.017 0.000 0.918 70 N CB -0.814 37.672 38.487 -0.002 0.000 0.978 70 N HN 0.727 nan 8.380 nan 0.000 0.448 71 V N -4.865 115.040 119.914 -0.016 0.000 3.483 71 V HA 0.587 4.707 4.120 0.000 0.000 0.301 71 V C 0.970 177.028 176.094 -0.061 0.000 1.389 71 V CA -0.107 62.178 62.300 -0.025 0.000 1.101 71 V CB -0.127 31.690 31.823 -0.010 0.000 0.971 71 V HN 0.210 nan 8.190 nan 0.000 0.434 72 G N -0.989 107.771 108.800 -0.068 0.000 2.849 72 G HA2 0.260 4.220 3.960 0.000 0.000 0.174 72 G HA3 0.260 4.220 3.960 0.000 0.000 0.174 72 G C 0.152 175.016 174.900 -0.060 0.000 1.370 72 G CA 0.069 45.095 45.100 -0.123 0.000 1.040 72 G HN 0.187 nan 8.290 nan 0.000 0.582 73 W N 0.352 121.482 121.300 -0.283 0.000 2.444 73 W HA 0.340 5.000 4.660 0.000 0.000 0.308 73 W C 0.572 177.010 176.519 -0.135 0.000 1.183 73 W CA 0.858 58.068 57.345 -0.225 0.000 1.340 73 W CB 0.077 29.383 29.460 -0.257 0.000 1.138 73 W HN 0.290 nan 8.180 nan 0.000 0.510 74 K N -0.146 120.325 120.400 0.119 0.000 2.557 74 K HA 0.257 4.577 4.320 0.000 0.000 0.261 74 K C -1.175 175.398 176.600 -0.044 0.000 0.932 74 K CA -0.681 55.613 56.287 0.010 0.000 0.829 74 K CB 1.341 33.781 32.500 -0.099 0.000 1.358 74 K HN -0.189 nan 8.250 nan 0.000 0.430 75 I N 2.840 123.384 120.570 -0.044 0.000 2.533 75 I HA 0.115 4.285 4.170 0.000 0.000 0.284 75 I C 0.229 176.298 176.117 -0.082 0.000 1.109 75 I CA 0.076 61.332 61.300 -0.072 0.000 1.412 75 I CB 1.260 39.218 38.000 -0.070 0.000 1.396 75 I HN 0.602 nan 8.210 nan 0.000 0.543 76 A N 8.993 131.752 122.820 -0.101 0.000 2.444 76 A HA 0.573 4.893 4.320 0.000 0.000 0.332 76 A C -2.358 175.148 177.584 -0.131 0.000 1.430 76 A CA -1.577 50.411 52.037 -0.082 0.000 0.975 76 A CB -0.339 18.631 19.000 -0.050 0.000 1.147 76 A HN 0.378 nan 8.150 nan 0.000 0.524 77 P HA 0.062 nan 4.420 nan 0.000 0.266 77 P C -0.596 176.669 177.300 -0.057 0.000 1.195 77 P CA 0.345 63.381 63.100 -0.107 0.000 0.768 77 P CB 0.101 31.791 31.700 -0.017 0.000 0.838 78 Y N 1.087 121.414 120.300 0.046 0.000 2.712 78 Y HA -0.014 4.536 4.550 -0.000 0.000 0.333 78 Y C 1.065 176.992 175.900 0.044 0.000 1.225 78 Y CA 0.459 58.591 58.100 0.054 0.000 1.499 78 Y CB -0.388 38.118 38.460 0.078 0.000 1.288 78 Y HN 0.128 nan 8.280 nan 0.000 0.575 79 L N 6.859 128.204 121.223 0.204 0.000 2.278 79 L HA 0.269 4.609 4.340 0.000 0.000 0.287 79 L C -2.120 174.821 176.870 0.117 0.000 1.072 79 L CA -2.136 52.773 54.840 0.116 0.000 0.819 79 L CB 0.537 42.633 42.059 0.061 0.000 1.176 79 L HN 0.396 nan 8.230 nan 0.000 0.435 80 P HA 0.145 nan 4.420 nan 0.000 0.271 80 P C -0.538 176.791 177.300 0.048 0.000 1.216 80 P CA -0.121 63.020 63.100 0.070 0.000 0.776 80 P CB 0.788 32.518 31.700 0.051 0.000 0.881 81 L N 4.273 125.528 121.223 0.053 0.000 2.379 81 L HA 0.433 4.773 4.340 0.000 0.000 0.269 81 L C -1.541 175.344 176.870 0.024 0.000 1.084 81 L CA -2.068 52.794 54.840 0.038 0.000 0.802 81 L CB 0.256 42.365 42.059 0.083 0.000 1.175 81 L HN 0.277 nan 8.230 nan 0.000 0.448 82 P HA 0.351 nan 4.420 nan 0.000 0.275 82 P C -1.275 175.994 177.300 -0.052 0.000 1.227 82 P CA -0.303 62.792 63.100 -0.009 0.000 0.781 82 P CB 1.448 33.178 31.700 0.049 0.000 0.906 83 A N 1.680 124.428 122.820 -0.120 0.000 2.515 83 A HA 0.683 5.003 4.320 0.000 0.000 0.298 83 A C -0.524 176.935 177.584 -0.209 0.000 1.059 83 A CA -0.723 51.240 52.037 -0.123 0.000 0.698 83 A CB 1.557 20.503 19.000 -0.090 0.000 1.289 83 A HN 0.602 nan 8.150 nan 0.000 0.404 84 A N 0.657 123.392 122.820 -0.143 0.000 2.425 84 A HA 0.568 4.888 4.320 0.000 0.000 0.249 84 A C 0.491 178.002 177.584 -0.121 0.000 1.084 84 A CA -0.261 51.702 52.037 -0.124 0.000 0.781 84 A CB -0.408 18.571 19.000 -0.034 0.000 1.019 84 A HN 0.917 nan 8.150 nan 0.000 0.490 85 F N 1.833 121.734 119.950 -0.083 0.000 2.091 85 F HA -0.272 4.255 4.527 0.000 0.000 0.299 85 F C 2.911 178.657 175.800 -0.089 0.000 1.103 85 F CA 2.608 60.553 58.000 -0.093 0.000 1.228 85 F CB -0.451 38.490 39.000 -0.098 0.000 0.984 85 F HN 0.654 nan 8.300 nan 0.000 0.477 86 S N -0.751 115.018 115.700 0.116 0.000 2.469 86 S HA -0.177 4.293 4.470 0.000 0.000 0.238 86 S C 1.597 176.188 174.600 -0.014 0.000 0.998 86 S CA 1.351 59.565 58.200 0.024 0.000 0.957 86 S CB -0.535 62.670 63.200 0.008 0.000 0.764 86 S HN 0.304 nan 8.310 nan 0.000 0.514 87 D N 1.842 122.229 120.400 -0.020 0.000 2.178 87 D HA 0.038 4.678 4.640 0.000 0.000 0.201 87 D C 1.726 178.003 176.300 -0.039 0.000 0.980 87 D CA 0.871 54.850 54.000 -0.035 0.000 0.842 87 D CB -0.346 40.430 40.800 -0.041 0.000 0.948 87 D HN 0.499 nan 8.370 nan 0.000 0.472 88 I N 0.543 121.091 120.570 -0.037 0.000 2.142 88 I HA -0.164 4.006 4.170 0.000 0.000 0.240 88 I C 2.441 178.521 176.117 -0.061 0.000 1.078 88 I CA 1.459 62.736 61.300 -0.039 0.000 1.343 88 I CB -0.428 37.552 38.000 -0.033 0.000 1.046 88 I HN 0.016 nan 8.210 nan 0.000 0.405 89 G N -0.471 108.279 108.800 -0.082 0.000 2.598 89 G HA2 -0.151 3.809 3.960 0.000 0.000 0.215 89 G HA3 -0.151 3.809 3.960 0.000 0.000 0.215 89 G C 1.490 176.294 174.900 -0.160 0.000 1.131 89 G CA 0.111 45.132 45.100 -0.132 0.000 0.785 89 G HN 0.423 nan 8.290 nan 0.000 0.539 90 Q N -0.680 119.052 119.800 -0.113 0.000 2.392 90 Q HA 0.116 4.456 4.340 0.000 0.000 0.203 90 Q C 1.084 177.034 176.000 -0.083 0.000 0.917 90 Q CA 0.300 56.038 55.803 -0.108 0.000 0.939 90 Q CB 0.425 29.120 28.738 -0.072 0.000 1.063 90 Q HN 0.501 nan 8.270 nan 0.000 0.516 91 Q N 0.583 120.345 119.800 -0.063 0.000 2.182 91 Q HA 0.274 4.614 4.340 0.000 0.000 0.305 91 Q C -0.701 175.299 176.000 -0.001 0.000 0.880 91 Q CA -0.194 55.595 55.803 -0.023 0.000 1.131 91 Q CB 0.805 29.538 28.738 -0.009 0.000 1.237 91 Q HN 0.218 nan 8.270 nan 0.000 0.447 92 L N 0.667 121.881 121.223 -0.015 0.000 2.452 92 L HA 0.235 4.575 4.340 0.000 0.000 0.267 92 L C 0.514 177.495 176.870 0.185 0.000 1.188 92 L CA 0.114 54.997 54.840 0.072 0.000 0.821 92 L CB 0.598 42.683 42.059 0.043 0.000 1.102 92 L HN 0.006 nan 8.230 nan 0.000 0.470 93 T N 1.820 116.475 114.554 0.168 0.000 2.767 93 T HA 0.469 4.819 4.350 0.000 0.000 0.288 93 T C 0.115 174.870 174.700 0.091 0.000 0.963 93 T CA -0.513 61.650 62.100 0.104 0.000 1.019 93 T CB 1.311 70.179 68.868 -0.001 0.000 0.923 93 T HN 0.665 nan 8.240 nan 0.000 0.468 94 A N 2.644 125.462 122.820 -0.004 0.000 2.366 94 A HA 0.489 4.809 4.320 0.000 0.000 0.272 94 A C 1.209 178.559 177.584 -0.391 0.000 1.135 94 A CA -0.612 51.195 52.037 -0.382 0.000 0.804 94 A CB 0.163 18.871 19.000 -0.486 0.000 1.064 94 A HN 0.902 nan 8.150 nan 0.000 0.499 95 V N 0.257 119.842 119.914 -0.549 0.000 3.477 95 V HA 0.650 4.770 4.120 0.000 0.000 0.297 95 V C 0.671 176.509 176.094 -0.428 0.000 1.433 95 V CA 0.530 62.463 62.300 -0.612 0.000 1.052 95 V CB -0.703 30.354 31.823 -1.276 0.000 0.895 95 V HN 1.660 nan 8.190 nan 0.000 0.438 96 G N 0.805 109.361 108.800 -0.405 0.000 2.320 96 G HA2 0.300 4.260 3.960 0.000 0.000 0.296 96 G HA3 0.300 4.260 3.960 0.000 0.000 0.296 96 G C -1.763 172.947 174.900 -0.317 0.000 1.306 96 G CA -0.167 44.791 45.100 -0.237 0.000 0.836 96 G HN 0.335 nan 8.290 nan 0.000 0.517 97 D N 0.096 120.385 120.400 -0.185 0.000 2.402 97 D HA 0.099 4.739 4.640 0.000 0.000 0.268 97 D C 0.655 176.840 176.300 -0.192 0.000 1.294 97 D CA 0.196 54.095 54.000 -0.169 0.000 0.945 97 D CB 0.526 41.288 40.800 -0.064 0.000 1.112 97 D HN 0.557 nan 8.370 nan 0.000 0.517 98 N N 1.437 119.951 118.700 -0.310 0.000 2.725 98 N HA -0.195 4.545 4.740 0.000 0.000 0.249 98 N C -1.135 174.207 175.510 -0.280 0.000 1.103 98 N CA 0.487 53.438 53.050 -0.165 0.000 0.707 98 N CB -1.349 37.207 38.487 0.114 0.000 1.043 98 N HN 0.665 nan 8.380 nan 0.000 0.553 99 I N 0.000 120.198 120.570 -0.621 0.000 2.406 99 I HA 0.443 4.613 4.170 0.000 0.000 0.290 99 I C -0.399 175.306 176.117 -0.687 0.000 0.999 99 I CA -0.599 60.450 61.300 -0.418 0.000 1.124 99 I CB 0.921 38.761 38.000 -0.266 0.000 1.289 99 I HN 0.019 nan 8.210 nan 0.000 0.441 100 W N 6.419 127.684 121.300 -0.058 0.000 3.022 100 W HA 0.658 5.318 4.660 0.000 0.000 0.335 100 W C -0.847 175.642 176.519 -0.049 0.000 1.133 100 W CA -0.414 56.890 57.345 -0.068 0.000 1.219 100 W CB 1.421 30.861 29.460 -0.033 0.000 1.409 100 W HN 0.117 nan 8.180 nan 0.000 0.507 101 I N 3.741 124.404 120.570 0.156 0.000 2.377 101 I HA 0.350 4.520 4.170 0.000 0.000 0.293 101 I C -0.096 176.084 176.117 0.105 0.000 0.987 101 I CA -0.992 60.367 61.300 0.097 0.000 1.185 101 I CB 1.076 39.076 38.000 -0.000 0.000 1.341 101 I HN 0.213 nan 8.210 nan 0.000 0.455 102 I N 8.321 128.951 120.570 0.100 0.000 2.471 102 I HA 0.190 4.360 4.170 0.000 0.000 0.286 102 I C -1.926 174.221 176.117 0.050 0.000 1.079 102 I CA -1.495 59.844 61.300 0.064 0.000 1.398 102 I CB 0.416 38.450 38.000 0.057 0.000 1.403 102 I HN 0.306 nan 8.210 nan 0.000 0.530 103 P HA 0.207 nan 4.420 nan 0.000 0.281 103 P C 0.008 177.344 177.300 0.059 0.000 1.249 103 P CA -0.260 62.853 63.100 0.023 0.000 0.810 103 P CB 1.060 32.772 31.700 0.020 0.000 1.008 104 G N 1.124 109.983 108.800 0.098 0.000 2.553 104 G HA2 0.531 4.491 3.960 0.000 0.000 0.278 104 G HA3 0.531 4.491 3.960 0.000 0.000 0.278 104 G C -0.616 174.449 174.900 0.276 0.000 1.349 104 G CA -0.724 44.510 45.100 0.223 0.000 1.037 104 G HN 0.448 nan 8.290 nan 0.000 0.508 105 L N -1.079 120.283 121.223 0.232 0.000 2.323 105 L HA 0.654 4.994 4.340 0.000 0.000 0.265 105 L C -0.010 176.977 176.870 0.194 0.000 1.012 105 L CA -0.959 53.986 54.840 0.174 0.000 0.820 105 L CB 2.138 44.214 42.059 0.027 0.000 1.334 105 L HN 0.808 nan 8.230 nan 0.000 0.427 106 C N -0.328 119.087 119.300 0.191 0.000 3.241 106 C HA 0.921 5.381 4.460 0.000 0.000 0.312 106 C C -0.812 174.215 174.990 0.062 0.000 1.350 106 C CA -0.778 58.286 59.018 0.076 0.000 1.415 106 C CB 1.411 29.040 27.740 -0.184 0.000 1.770 106 C HN 0.517 nan 8.230 nan 0.000 0.466 107 V N 1.463 121.310 119.914 -0.112 0.000 2.709 107 V HA 0.783 4.903 4.120 0.000 0.000 0.308 107 V C -0.236 175.742 176.094 -0.192 0.000 1.062 107 V CA -0.032 62.165 62.300 -0.173 0.000 0.901 107 V CB 1.873 33.498 31.823 -0.330 0.000 1.003 107 V HN 1.099 nan 8.190 nan 0.000 0.425 108 S N 5.222 120.821 115.700 -0.169 0.000 2.381 108 S HA 0.608 5.078 4.470 0.000 0.000 0.193 108 S C -0.552 173.908 174.600 -0.234 0.000 1.287 108 S CA -0.767 57.316 58.200 -0.194 0.000 1.199 108 S CB 0.142 63.331 63.200 -0.018 0.000 1.214 108 S HN 0.928 nan 8.310 nan 0.000 0.444 109 R N 1.561 121.813 120.500 -0.413 0.000 2.831 109 R HA 0.619 4.959 4.340 0.000 0.000 0.266 109 R C -0.409 175.683 176.300 -0.346 0.000 1.051 109 R CA -0.822 55.114 56.100 -0.273 0.000 0.943 109 R CB -0.016 30.178 30.300 -0.176 0.000 1.228 109 R HN 0.071 nan 8.270 nan 0.000 0.467 110 D N 0.538 120.856 120.400 -0.137 0.000 2.158 110 D HA -0.178 4.462 4.640 0.000 0.000 0.197 110 D C 0.813 177.086 176.300 -0.045 0.000 0.995 110 D CA 2.067 56.045 54.000 -0.036 0.000 0.846 110 D CB -0.054 40.739 40.800 -0.013 0.000 0.941 110 D HN 0.694 nan 8.370 nan 0.000 0.456 111 D N -1.292 119.044 120.400 -0.106 0.000 2.402 111 D HA -0.006 4.634 4.640 0.000 0.000 0.216 111 D C -0.303 175.929 176.300 -0.114 0.000 1.128 111 D CA -0.217 53.738 54.000 -0.076 0.000 0.833 111 D CB -0.154 40.609 40.800 -0.061 0.000 0.971 111 D HN -0.071 nan 8.370 nan 0.000 0.503 112 N N 0.298 118.853 118.700 -0.240 0.000 2.752 112 N HA 0.111 4.851 4.740 0.000 0.000 0.268 112 N C -2.235 172.983 175.510 -0.487 0.000 1.190 112 N CA -0.272 52.622 53.050 -0.259 0.000 0.897 112 N CB 0.628 38.978 38.487 -0.228 0.000 1.515 112 N HN 0.001 nan 8.380 nan 0.000 0.567 113 H N 1.779 120.773 119.070 -0.126 0.000 2.481 113 H HA 0.631 5.187 4.556 0.000 0.000 0.333 113 H C -0.375 174.845 175.328 -0.181 0.000 1.066 113 H CA -0.522 55.445 56.048 -0.135 0.000 1.209 113 H CB 1.181 30.892 29.762 -0.086 0.000 1.445 113 H HN 0.331 nan 8.280 nan 0.000 0.488 114 N N 1.551 120.148 118.700 -0.173 0.000 2.504 114 N HA 0.424 5.164 4.740 0.000 0.000 0.268 114 N C -1.316 174.118 175.510 -0.127 0.000 1.184 114 N CA -0.419 52.480 53.050 -0.250 0.000 0.875 114 N CB 2.958 41.018 38.487 -0.713 0.000 1.630 114 N HN 0.401 nan 8.380 nan 0.000 0.486 118 G N 2.982 111.854 108.800 0.120 0.000 3.031 118 G HA2 -0.249 3.711 3.960 0.000 0.000 0.198 118 G HA3 -0.249 3.711 3.960 0.000 0.000 0.198 118 G C 0.512 175.484 174.900 0.119 0.000 1.242 118 G CA 0.133 45.320 45.100 0.145 0.000 0.878 118 G HN 0.490 nan 8.290 nan 0.000 0.493 119 E N 1.525 121.761 120.200 0.061 0.000 2.204 119 E HA -0.005 4.345 4.350 0.000 0.000 0.195 119 E C 2.317 178.901 176.600 -0.027 0.000 0.990 119 E CA 1.420 57.830 56.400 0.016 0.000 0.821 119 E CB -0.077 29.606 29.700 -0.027 0.000 0.750 119 E HN 0.713 nan 8.360 nan 0.000 0.477 120 E N 0.501 120.675 120.200 -0.044 0.000 2.160 120 E HA -0.211 4.139 4.350 0.000 0.000 0.195 120 E C 1.513 178.089 176.600 -0.040 0.000 0.991 120 E CA 1.607 57.966 56.400 -0.067 0.000 0.810 120 E CB -0.680 28.985 29.700 -0.059 0.000 0.742 120 E HN 0.166 nan 8.360 nan 0.000 0.466 121 T N 1.434 115.988 114.554 -0.000 0.000 2.812 121 T HA -0.099 4.251 4.350 0.000 0.000 0.264 121 T C 1.953 176.617 174.700 -0.061 0.000 1.042 121 T CA 1.479 63.553 62.100 -0.044 0.000 1.140 121 T CB -0.119 68.739 68.868 -0.017 0.000 0.870 121 T HN 0.294 nan 8.240 nan 0.000 0.445 122 Q N 0.280 120.098 119.800 0.030 0.000 2.124 122 Q HA -0.044 4.296 4.340 0.000 0.000 0.202 122 Q C 2.329 178.285 176.000 -0.074 0.000 0.977 122 Q CA 0.976 56.786 55.803 0.011 0.000 0.850 122 Q CB -0.348 28.421 28.738 0.052 0.000 0.901 122 Q HN 0.334 nan 8.270 nan 0.000 0.429 123 L N 0.673 121.833 121.223 -0.105 0.000 2.017 123 L HA -0.176 4.164 4.340 0.000 0.000 0.208 123 L C 1.941 178.695 176.870 -0.193 0.000 1.073 123 L CA 1.602 56.318 54.840 -0.206 0.000 0.745 123 L CB -0.451 41.495 42.059 -0.189 0.000 0.894 123 L HN 0.191 nan 8.230 nan 0.000 0.432 124 L N -0.572 120.592 121.223 -0.098 0.000 2.042 124 L HA -0.172 4.168 4.340 0.000 0.000 0.210 124 L C 2.516 179.270 176.870 -0.194 0.000 1.076 124 L CA 1.418 56.191 54.840 -0.112 0.000 0.749 124 L CB -1.378 40.627 42.059 -0.090 0.000 0.893 124 L HN 0.507 nan 8.230 nan 0.000 0.432 125 G N -0.725 107.972 108.800 -0.172 0.000 2.418 125 G HA2 -0.233 3.727 3.960 0.000 0.000 0.217 125 G HA3 -0.233 3.727 3.960 0.000 0.000 0.217 125 G C 1.735 176.553 174.900 -0.137 0.000 1.158 125 G CA 0.736 45.739 45.100 -0.162 0.000 0.771 125 G HN 0.478 nan 8.290 nan 0.000 0.545 126 A N 0.754 123.502 122.820 -0.120 0.000 1.969 126 A HA 0.016 4.336 4.320 0.000 0.000 0.218 126 A C 2.298 179.877 177.584 -0.009 0.000 1.169 126 A CA 2.016 54.031 52.037 -0.037 0.000 0.635 126 A CB -0.357 18.662 19.000 0.032 0.000 0.810 126 A HN 0.329 nan 8.150 nan 0.000 0.445 127 R N 0.366 120.741 120.500 -0.209 0.000 2.120 127 R HA -0.023 4.317 4.340 0.000 0.000 0.234 127 R C 1.919 178.083 176.300 -0.227 0.000 1.123 127 R CA 1.984 57.910 56.100 -0.291 0.000 0.975 127 R CB -0.714 29.063 30.300 -0.872 0.000 0.866 127 R HN 0.372 nan 8.270 nan 0.000 0.446 128 A N -0.277 122.418 122.820 -0.208 0.000 1.935 128 A HA 0.121 4.441 4.320 0.000 0.000 0.214 128 A C 2.077 179.595 177.584 -0.110 0.000 1.178 128 A CA 0.936 52.873 52.037 -0.167 0.000 0.640 128 A CB -0.150 18.743 19.000 -0.177 0.000 0.825 128 A HN 0.328 nan 8.150 nan 0.000 0.447 129 L N -1.902 119.269 121.223 -0.086 0.000 2.416 129 L HA 0.297 4.637 4.340 0.000 0.000 0.216 129 L C 0.977 177.824 176.870 -0.039 0.000 1.098 129 L CA 0.723 55.526 54.840 -0.062 0.000 0.840 129 L CB 0.228 42.252 42.059 -0.058 0.000 0.981 129 L HN 0.358 nan 8.230 nan 0.000 0.462 130 A N 0.365 123.177 122.820 -0.013 0.000 3.277 130 A HA 0.411 4.731 4.320 0.000 0.000 0.281 130 A C -2.668 174.922 177.584 0.010 0.000 1.179 130 A CA -0.778 51.251 52.037 -0.013 0.000 0.879 130 A CB -0.169 18.821 19.000 -0.017 0.000 1.374 130 A HN -0.177 nan 8.150 nan 0.000 0.590 131 P HA 0.310 nan 4.420 nan 0.000 0.267 131 P C 0.105 177.340 177.300 -0.109 0.000 1.200 131 P CA 0.692 63.801 63.100 0.014 0.000 0.772 131 P CB 1.428 33.111 31.700 -0.027 0.000 0.855 132 S N 0.285 115.844 115.700 -0.235 0.000 2.611 132 S HA 0.317 4.787 4.470 0.000 0.000 0.268 132 S C 1.056 175.489 174.600 -0.278 0.000 1.156 132 S CA 0.049 58.049 58.200 -0.334 0.000 0.817 132 S CB 0.423 63.312 63.200 -0.519 0.000 1.122 132 S HN 0.402 nan 8.310 nan 0.000 0.466 133 S N 0.576 116.189 115.700 -0.145 0.000 2.436 133 S HA 0.197 4.667 4.470 0.000 0.000 0.228 133 S C 0.371 174.977 174.600 0.010 0.000 1.014 133 S CA 0.472 58.672 58.200 0.000 0.000 0.950 133 S CB -0.205 63.019 63.200 0.039 0.000 0.784 133 S HN 0.631 nan 8.310 nan 0.000 0.504 134 V N 1.944 121.756 119.914 -0.170 0.000 2.483 134 V HA 0.487 4.607 4.120 0.000 0.000 0.297 134 V C -1.596 174.296 176.094 -0.337 0.000 1.027 134 V CA -0.920 61.356 62.300 -0.040 0.000 0.855 134 V CB 1.036 32.909 31.823 0.084 0.000 0.995 134 V HN 0.359 nan 8.190 nan 0.000 0.424 135 Y N 3.287 123.601 120.300 0.024 0.000 2.352 135 Y HA 0.749 5.299 4.550 -0.000 0.000 0.339 135 Y C 0.190 175.959 175.900 -0.219 0.000 0.992 135 Y CA -0.756 57.295 58.100 -0.081 0.000 1.100 135 Y CB 1.961 40.416 38.460 -0.009 0.000 1.192 135 Y HN 0.389 nan 8.280 nan 0.000 0.458 139 G N -0.752 108.042 108.800 -0.011 0.000 2.455 139 G HA2 0.280 4.240 3.960 0.000 0.000 0.223 139 G HA3 0.280 4.240 3.960 0.000 0.000 0.223 139 G C 0.435 175.361 174.900 0.043 0.000 1.226 139 G CA 0.464 45.570 45.100 0.010 0.000 0.948 139 G HN 0.479 nan 8.290 nan 0.000 0.478 140 T N 0.944 115.482 114.554 -0.026 0.000 2.720 140 T HA 0.019 4.369 4.350 0.000 0.000 0.268 140 T C 0.492 175.162 174.700 -0.051 0.000 1.037 140 T CA 1.803 63.838 62.100 -0.109 0.000 1.144 140 T CB -0.312 68.379 68.868 -0.295 0.000 0.864 140 T HN 0.440 nan 8.240 nan 0.000 0.444 141 H N -0.351 118.777 119.070 0.097 0.000 2.866 141 H HA 0.373 4.929 4.556 -0.000 0.000 0.287 141 H C -0.736 174.666 175.328 0.123 0.000 1.106 141 H CA -1.728 54.391 56.048 0.119 0.000 1.396 141 H CB -0.100 29.734 29.762 0.119 0.000 1.469 141 H HN 0.169 nan 8.280 nan 0.000 0.500 142 C N 4.937 124.398 119.300 0.269 0.000 2.651 142 C HA 0.151 4.611 4.460 0.000 0.000 0.410 142 C C 0.226 175.385 174.990 0.281 0.000 1.372 142 C CA -0.293 58.856 59.018 0.218 0.000 1.707 142 C CB -1.002 26.897 27.740 0.265 0.000 2.501 142 C HN 0.484 nan 8.230 nan 0.000 0.598 143 K N 5.404 125.919 120.400 0.192 0.000 2.183 143 K HA 0.312 4.632 4.320 0.000 0.000 0.274 143 K C -1.066 175.665 176.600 0.218 0.000 1.009 143 K CA 0.005 56.437 56.287 0.240 0.000 0.888 143 K CB 1.143 33.704 32.500 0.102 0.000 1.078 143 K HN 0.727 nan 8.250 nan 0.000 0.459 144 W N 2.089 123.396 121.300 0.012 0.000 2.329 144 W HA 0.343 5.003 4.660 0.000 0.000 0.312 144 W C -0.400 176.157 176.519 0.064 0.000 1.054 144 W CA -0.574 56.661 57.345 -0.183 0.000 1.245 144 W CB 1.281 30.313 29.460 -0.714 0.000 1.255 144 W HN 0.074 nan 8.180 nan 0.000 0.436 145 V N 5.534 125.690 119.914 0.404 0.000 2.495 145 V HA 0.420 4.540 4.120 0.000 0.000 0.298 145 V C -0.730 175.772 176.094 0.680 0.000 1.031 145 V CA -1.163 61.473 62.300 0.560 0.000 0.871 145 V CB 1.550 33.574 31.823 0.335 0.000 0.988 145 V HN 0.285 nan 8.190 nan 0.000 0.432 146 L N 4.657 126.270 121.223 0.649 0.000 2.282 146 L HA 0.934 5.274 4.340 0.000 0.000 0.288 146 L C 0.033 177.116 176.870 0.356 0.000 1.033 146 L CA 0.257 55.360 54.840 0.437 0.000 0.807 146 L CB 1.058 43.224 42.059 0.177 0.000 1.209 146 L HN 0.890 nan 8.230 nan 0.000 0.423 147 A N 3.276 126.314 122.820 0.363 0.000 2.609 147 A HA 0.728 5.048 4.320 0.000 0.000 0.291 147 A C -1.527 176.260 177.584 0.338 0.000 1.096 147 A CA -0.370 51.853 52.037 0.311 0.000 0.684 147 A CB 1.256 20.483 19.000 0.379 0.000 1.282 147 A HN 0.750 nan 8.150 nan 0.000 0.412 148 D N -0.563 120.010 120.400 0.289 0.000 2.624 148 D HA 0.443 5.083 4.640 0.000 0.000 0.257 148 D C 0.857 177.326 176.300 0.282 0.000 1.167 148 D CA -0.588 53.566 54.000 0.255 0.000 1.086 148 D CB 0.332 41.276 40.800 0.240 0.000 1.210 148 D HN 0.202 nan 8.370 nan 0.000 0.631 149 R N -0.700 119.910 120.500 0.184 0.000 2.127 149 R HA -0.079 4.261 4.340 0.000 0.000 0.238 149 R C 2.042 178.460 176.300 0.197 0.000 1.134 149 R CA 1.390 57.574 56.100 0.140 0.000 0.975 149 R CB -0.548 29.793 30.300 0.068 0.000 0.865 149 R HN 0.605 nan 8.270 nan 0.000 0.447 150 R N -0.164 120.462 120.500 0.211 0.000 2.191 150 R HA 0.116 4.456 4.340 0.000 0.000 0.196 150 R C 0.131 176.538 176.300 0.178 0.000 0.991 150 R CA 0.207 56.432 56.100 0.209 0.000 1.075 150 R CB 0.717 31.071 30.300 0.089 0.000 1.040 150 R HN 0.063 nan 8.270 nan 0.000 0.526 151 Q N 0.853 120.630 119.800 -0.039 0.000 2.342 151 Q HA 0.361 4.701 4.340 0.000 0.000 0.267 151 Q C -1.077 174.552 176.000 -0.618 0.000 1.038 151 Q CA -0.764 54.807 55.803 -0.388 0.000 0.832 151 Q CB 2.934 31.377 28.738 -0.492 0.000 1.323 151 Q HN 0.196 nan 8.270 nan 0.000 0.448 152 I N 2.969 123.108 120.570 -0.718 0.000 2.312 152 I HA 0.072 4.242 4.170 0.000 0.000 0.291 152 I C 0.999 176.933 176.117 -0.307 0.000 1.031 152 I CA -0.243 60.745 61.300 -0.521 0.000 1.293 152 I CB 0.426 38.108 38.000 -0.529 0.000 1.403 152 I HN 0.597 nan 8.210 nan 0.000 0.484 153 H N 3.128 122.193 119.070 -0.009 0.000 2.418 153 H HA 0.253 4.809 4.556 -0.000 0.000 0.300 153 H C -0.103 175.252 175.328 0.045 0.000 1.041 153 H CA 0.589 56.643 56.048 0.010 0.000 1.364 153 H CB 0.635 30.401 29.762 0.007 0.000 1.439 153 H HN 0.562 nan 8.280 nan 0.000 0.540 154 D N -1.289 119.255 120.400 0.241 0.000 2.683 154 D HA 0.277 4.917 4.640 0.000 0.000 0.246 154 D C -1.586 174.977 176.300 0.439 0.000 1.238 154 D CA -0.562 53.565 54.000 0.211 0.000 0.759 154 D CB 1.526 42.360 40.800 0.057 0.000 1.349 154 D HN -0.014 nan 8.370 nan 0.000 0.426 155 F N -0.426 119.657 119.950 0.223 0.000 2.693 155 F HA 0.777 5.304 4.527 -0.000 0.000 0.309 155 F C -1.376 174.604 175.800 0.299 0.000 1.129 155 F CA -0.901 57.306 58.000 0.345 0.000 0.948 155 F CB 1.154 40.294 39.000 0.233 0.000 1.315 155 F HN 0.086 nan 8.300 nan 0.000 0.447 156 R N 0.736 121.506 120.500 0.450 0.000 2.892 156 R HA 0.768 5.108 4.340 0.000 0.000 0.265 156 R C -1.386 175.096 176.300 0.303 0.000 1.025 156 R CA -1.032 55.197 56.100 0.214 0.000 0.982 156 R CB 2.074 32.474 30.300 0.167 0.000 1.185 156 R HN 0.898 nan 8.270 nan 0.000 0.484 157 T N 0.690 115.354 114.554 0.183 0.000 2.848 157 T HA 0.456 4.806 4.350 0.000 0.000 0.285 157 T C -0.691 174.080 174.700 0.119 0.000 0.995 157 T CA -0.562 61.663 62.100 0.208 0.000 0.970 157 T CB 1.908 70.885 68.868 0.183 0.000 0.976 157 T HN 0.185 nan 8.240 nan 0.000 0.441 158 V N 4.482 124.499 119.914 0.172 0.000 2.444 158 V HA 0.315 4.435 4.120 0.000 0.000 0.294 158 V C 0.017 176.232 176.094 0.202 0.000 1.022 158 V CA -1.111 61.274 62.300 0.142 0.000 0.850 158 V CB 1.210 33.116 31.823 0.139 0.000 0.992 158 V HN 0.818 nan 8.190 nan 0.000 0.426 159 L N 2.347 123.673 121.223 0.172 0.000 2.873 159 L HA 0.360 4.700 4.340 0.000 0.000 0.236 159 L C 1.280 178.308 176.870 0.262 0.000 1.375 159 L CA 0.458 55.470 54.840 0.287 0.000 1.239 159 L CB -1.627 40.567 42.059 0.225 0.000 1.603 159 L HN 0.529 nan 8.230 nan 0.000 0.430 160 T N 0.390 115.096 114.554 0.253 0.000 2.652 160 T HA -0.132 4.218 4.350 0.000 0.000 0.267 160 T C 1.883 176.726 174.700 0.238 0.000 1.039 160 T CA 2.029 64.270 62.100 0.236 0.000 1.153 160 T CB -0.361 68.670 68.868 0.273 0.000 0.863 160 T HN 0.707 nan 8.240 nan 0.000 0.428 161 G N 0.556 109.484 108.800 0.214 0.000 2.418 161 G HA2 -0.199 3.761 3.960 0.000 0.000 0.217 161 G HA3 -0.199 3.761 3.960 0.000 0.000 0.217 161 G C 1.428 176.456 174.900 0.214 0.000 1.158 161 G CA 0.867 46.073 45.100 0.177 0.000 0.771 161 G HN 0.537 nan 8.290 nan 0.000 0.545 162 E N -0.504 119.816 120.200 0.199 0.000 2.077 162 E HA -0.096 4.254 4.350 0.000 0.000 0.193 162 E C 2.397 179.144 176.600 0.244 0.000 0.989 162 E CA 0.680 57.211 56.400 0.218 0.000 0.800 162 E CB -0.142 29.715 29.700 0.261 0.000 0.746 162 E HN 0.300 nan 8.360 nan 0.000 0.452 163 L N 1.047 122.407 121.223 0.228 0.000 2.093 163 L HA -0.179 4.161 4.340 0.000 0.000 0.208 163 L C 2.327 179.305 176.870 0.180 0.000 1.085 163 L CA 1.872 56.821 54.840 0.181 0.000 0.755 163 L CB -0.745 41.410 42.059 0.160 0.000 0.904 163 L HN 0.302 nan 8.230 nan 0.000 0.435 164 H N -1.495 117.660 119.070 0.142 0.000 2.290 164 H HA -0.267 4.289 4.556 0.000 0.000 0.298 164 H C 2.229 177.644 175.328 0.144 0.000 1.087 164 H CA 2.311 58.439 56.048 0.134 0.000 1.291 164 H CB -0.066 29.781 29.762 0.141 0.000 1.369 164 H HN 0.600 nan 8.280 nan 0.000 0.492 165 H N 0.502 119.671 119.070 0.165 0.000 2.319 165 H HA -0.076 4.480 4.556 0.000 0.000 0.299 165 H C 2.730 178.071 175.328 0.021 0.000 1.092 165 H CA 1.954 58.055 56.048 0.088 0.000 1.302 165 H CB -0.417 29.415 29.762 0.116 0.000 1.373 165 H HN 0.263 nan 8.280 nan 0.000 0.497 166 L N -0.372 120.847 121.223 -0.007 0.000 2.017 166 L HA -0.184 4.156 4.340 0.000 0.000 0.208 166 L C 2.604 179.420 176.870 -0.090 0.000 1.073 166 L CA 1.269 56.069 54.840 -0.067 0.000 0.745 166 L CB -0.483 41.607 42.059 0.052 0.000 0.894 166 L HN 0.327 nan 8.230 nan 0.000 0.432 167 L N -0.896 120.294 121.223 -0.055 0.000 2.027 167 L HA -0.231 4.109 4.340 0.000 0.000 0.206 167 L C 2.559 179.368 176.870 -0.103 0.000 1.074 167 L CA 0.676 55.485 54.840 -0.050 0.000 0.745 167 L CB -0.421 41.629 42.059 -0.015 0.000 0.898 167 L HN 0.226 nan 8.230 nan 0.000 0.433 168 L N -0.334 120.772 121.223 -0.196 0.000 2.012 168 L HA -0.246 4.094 4.340 0.000 0.000 0.210 168 L C 2.713 179.494 176.870 -0.148 0.000 1.073 168 L CA 1.793 56.511 54.840 -0.204 0.000 0.748 168 L CB -0.672 41.194 42.059 -0.321 0.000 0.891 168 L HN 0.245 nan 8.230 nan 0.000 0.431 169 Q N -0.730 118.948 119.800 -0.203 0.000 2.061 169 Q HA -0.203 4.137 4.340 0.000 0.000 0.204 169 Q C 2.271 178.217 176.000 -0.090 0.000 0.984 169 Q CA 1.418 57.122 55.803 -0.164 0.000 0.846 169 Q CB -1.014 27.582 28.738 -0.237 0.000 0.902 169 Q HN 0.360 nan 8.270 nan 0.000 0.421 170 L N 0.629 121.807 121.223 -0.075 0.000 2.012 170 L HA -0.137 4.203 4.340 0.000 0.000 0.210 170 L C 2.435 179.300 176.870 -0.008 0.000 1.073 170 L CA 1.799 56.623 54.840 -0.027 0.000 0.748 170 L CB -1.499 40.556 42.059 -0.006 0.000 0.891 170 L HN 0.208 nan 8.230 nan 0.000 0.431 171 S N -1.252 114.440 115.700 -0.013 0.000 2.402 171 S HA -0.101 4.369 4.470 0.000 0.000 0.229 171 S C 2.034 176.634 174.600 0.001 0.000 1.021 171 S CA 0.836 59.045 58.200 0.014 0.000 0.974 171 S CB -0.046 63.163 63.200 0.014 0.000 0.800 171 S HN 0.362 nan 8.310 nan 0.000 0.484 172 L N 0.577 121.779 121.223 -0.035 0.000 2.005 172 L HA -0.033 4.307 4.340 0.000 0.000 0.207 172 L C 2.452 179.305 176.870 -0.028 0.000 1.072 172 L CA 0.976 55.788 54.840 -0.046 0.000 0.744 172 L CB -0.712 41.318 42.059 -0.049 0.000 0.895 172 L HN 0.184 nan 8.230 nan 0.000 0.433 173 V N 0.366 120.269 119.914 -0.019 0.000 2.407 173 V HA -0.213 3.907 4.120 0.000 0.000 0.248 173 V C 2.562 178.660 176.094 0.006 0.000 1.055 173 V CA 2.017 64.313 62.300 -0.007 0.000 1.049 173 V CB -1.270 30.550 31.823 -0.004 0.000 0.662 173 V HN 0.591 nan 8.190 nan 0.000 0.455 174 G N -0.870 107.941 108.800 0.018 0.000 2.448 174 G HA2 0.021 3.981 3.960 0.000 0.000 0.218 174 G HA3 0.021 3.981 3.960 0.000 0.000 0.218 174 G C 1.240 176.168 174.900 0.048 0.000 1.135 174 G CA 0.844 45.966 45.100 0.037 0.000 0.784 174 G HN 0.653 nan 8.290 nan 0.000 0.543 175 A N -0.409 122.437 122.820 0.043 0.000 2.538 175 A HA 0.555 4.875 4.320 0.000 0.000 0.269 175 A C 1.537 179.117 177.584 -0.007 0.000 1.231 175 A CA 0.857 52.926 52.037 0.053 0.000 0.948 175 A CB -0.201 18.884 19.000 0.142 0.000 1.110 175 A HN 1.415 nan 8.150 nan 0.000 0.529 176 G N 0.561 109.353 108.800 -0.013 0.000 2.386 176 G HA2 -0.229 3.731 3.960 0.000 0.000 0.295 176 G HA3 -0.229 3.731 3.960 0.000 0.000 0.295 176 G C 0.073 174.941 174.900 -0.053 0.000 0.979 176 G CA 0.585 45.669 45.100 -0.026 0.000 1.193 176 G HN 0.516 nan 8.290 nan 0.000 0.508 177 L N 1.047 122.223 121.223 -0.079 0.000 2.453 177 L HA 0.443 4.783 4.340 0.000 0.000 0.261 177 L C -0.806 176.016 176.870 -0.079 0.000 1.179 177 L CA -1.835 52.929 54.840 -0.126 0.000 0.813 177 L CB 0.924 42.873 42.059 -0.184 0.000 1.110 177 L HN 0.195 nan 8.230 nan 0.000 0.466 178 P HA 0.347 nan 4.420 nan 0.000 0.284 178 P C -2.747 174.534 177.300 -0.032 0.000 1.292 178 P CA -2.067 61.006 63.100 -0.045 0.000 0.800 178 P CB -0.028 31.646 31.700 -0.043 0.000 1.188 179 P HA 0.077 nan 4.420 nan 0.000 0.267 179 P C -0.104 177.196 177.300 0.000 0.000 1.200 179 P CA 0.504 63.602 63.100 -0.003 0.000 0.772 179 P CB 0.119 31.821 31.700 0.003 0.000 0.855 180 Q N 2.042 121.850 119.800 0.014 0.000 2.230 180 Q HA 0.327 4.667 4.340 0.000 0.000 0.248 180 Q C -0.034 175.985 176.000 0.032 0.000 0.915 180 Q CA -0.041 55.777 55.803 0.025 0.000 0.900 180 Q CB 1.425 30.191 28.738 0.046 0.000 1.229 180 Q HN 0.479 nan 8.270 nan 0.000 0.439 181 E N 0.155 120.377 120.200 0.036 0.000 2.299 181 E HA 0.362 4.712 4.350 0.000 0.000 0.265 181 E C -0.798 175.827 176.600 0.043 0.000 0.911 181 E CA -0.676 55.744 56.400 0.033 0.000 0.789 181 E CB 1.474 31.189 29.700 0.026 0.000 1.246 181 E HN 0.341 nan 8.360 nan 0.000 0.427 182 T N 1.277 115.849 114.554 0.031 0.000 2.928 182 T HA 0.168 4.518 4.350 0.000 0.000 0.305 182 T C -0.208 174.517 174.700 0.043 0.000 1.035 182 T CA 0.369 62.485 62.100 0.027 0.000 1.145 182 T CB 0.343 69.216 68.868 0.009 0.000 0.963 182 T HN 0.268 nan 8.240 nan 0.000 0.545 183 S N 1.226 116.963 115.700 0.062 0.000 2.609 183 S HA 0.505 4.975 4.470 0.000 0.000 0.250 183 S C 0.955 175.624 174.600 0.114 0.000 1.112 183 S CA -0.280 57.969 58.200 0.083 0.000 1.102 183 S CB 0.341 63.602 63.200 0.101 0.000 1.124 183 S HN 0.774 nan 8.310 nan 0.000 0.460 184 A N 4.354 127.229 122.820 0.091 0.000 1.933 184 A HA 0.158 4.478 4.320 0.000 0.000 0.218 184 A C 2.276 179.952 177.584 0.154 0.000 1.175 184 A CA 1.982 54.092 52.037 0.121 0.000 0.628 184 A CB -1.050 17.996 19.000 0.077 0.000 0.814 184 A HN 1.307 nan 8.150 nan 0.000 0.444 185 A N -0.260 122.628 122.820 0.114 0.000 1.898 185 A HA 0.211 4.531 4.320 0.000 0.000 0.216 185 A C 2.497 180.158 177.584 0.129 0.000 1.181 185 A CA 1.964 54.063 52.037 0.102 0.000 0.620 185 A CB -0.955 18.092 19.000 0.079 0.000 0.819 185 A HN 1.020 nan 8.150 nan 0.000 0.442 186 A N -1.240 121.679 122.820 0.165 0.000 1.898 186 A HA 0.009 4.329 4.320 0.000 0.000 0.216 186 A C 2.023 179.720 177.584 0.188 0.000 1.181 186 A CA 1.498 53.675 52.037 0.233 0.000 0.620 186 A CB -0.710 18.436 19.000 0.244 0.000 0.819 186 A HN 0.648 nan 8.150 nan 0.000 0.442 187 F N 1.228 121.198 119.950 0.033 0.000 2.095 187 F HA -0.137 4.390 4.527 -0.000 0.000 0.298 187 F C 2.490 178.231 175.800 -0.098 0.000 1.104 187 F CA 1.275 59.248 58.000 -0.045 0.000 1.232 187 F CB -0.513 38.466 39.000 -0.035 0.000 0.987 187 F HN 0.244 nan 8.300 nan 0.000 0.475 188 A N 0.330 123.089 122.820 -0.102 0.000 1.902 188 A HA -0.042 4.278 4.320 0.000 0.000 0.217 188 A C 2.426 179.874 177.584 -0.227 0.000 1.181 188 A CA 1.824 53.752 52.037 -0.182 0.000 0.623 188 A CB -1.580 17.417 19.000 -0.005 0.000 0.818 188 A HN 0.522 nan 8.150 nan 0.000 0.443 189 A N -0.440 122.308 122.820 -0.121 0.000 1.902 189 A HA 0.119 4.439 4.320 0.000 0.000 0.217 189 A C 2.433 179.812 177.584 -0.341 0.000 1.181 189 A CA 1.952 53.953 52.037 -0.060 0.000 0.623 189 A CB -1.431 17.689 19.000 0.200 0.000 0.818 189 A HN 0.736 nan 8.150 nan 0.000 0.443 190 G N -0.332 107.964 108.800 -0.841 0.000 2.440 190 G HA2 -0.158 3.802 3.960 0.000 0.000 0.218 190 G HA3 -0.158 3.802 3.960 0.000 0.000 0.218 190 G C 1.450 175.884 174.900 -0.776 0.000 1.154 190 G CA 1.198 45.420 45.100 -1.464 0.000 0.767 190 G HN 0.370 nan 8.290 nan 0.000 0.552 191 L N 0.355 121.153 121.223 -0.709 0.000 2.012 191 L HA -0.098 4.242 4.340 0.000 0.000 0.210 191 L C 2.972 179.635 176.870 -0.345 0.000 1.073 191 L CA 1.699 56.201 54.840 -0.565 0.000 0.748 191 L CB -0.601 41.062 42.059 -0.659 0.000 0.891 191 L HN 0.174 nan 8.230 nan 0.000 0.431 192 Q N -1.007 118.628 119.800 -0.275 0.000 2.084 192 Q HA -0.226 4.114 4.340 0.000 0.000 0.202 192 Q C 2.440 178.363 176.000 -0.129 0.000 0.978 192 Q CA 1.339 57.048 55.803 -0.157 0.000 0.844 192 Q CB -0.398 28.282 28.738 -0.096 0.000 0.898 192 Q HN 0.328 nan 8.270 nan 0.000 0.426 193 R N 0.373 120.783 120.500 -0.150 0.000 2.092 193 R HA -0.063 4.277 4.340 0.000 0.000 0.231 193 R C 2.133 178.375 176.300 -0.097 0.000 1.119 193 R CA 1.777 57.830 56.100 -0.078 0.000 0.970 193 R CB -0.991 29.306 30.300 -0.006 0.000 0.864 193 R HN 0.310 nan 8.270 nan 0.000 0.440 194 G N 0.112 108.809 108.800 -0.171 0.000 2.394 194 G HA2 -0.161 3.799 3.960 0.000 0.000 0.215 194 G HA3 -0.161 3.799 3.960 0.000 0.000 0.215 194 G C 1.556 176.392 174.900 -0.107 0.000 1.165 194 G CA 0.724 45.742 45.100 -0.137 0.000 0.784 194 G HN 0.332 nan 8.290 nan 0.000 0.535 195 I N 1.185 121.679 120.570 -0.127 0.000 2.264 195 I HA -0.178 3.992 4.170 0.000 0.000 0.248 195 I C 2.042 178.125 176.117 -0.057 0.000 1.111 195 I CA 0.868 62.113 61.300 -0.092 0.000 1.382 195 I CB -0.039 37.901 38.000 -0.100 0.000 1.060 195 I HN 0.115 nan 8.210 nan 0.000 0.418 196 N N 0.696 119.365 118.700 -0.052 0.000 2.412 196 N HA 0.023 4.763 4.740 0.000 0.000 0.184 196 N C 0.012 175.510 175.510 -0.019 0.000 1.101 196 N CA 0.519 53.551 53.050 -0.029 0.000 0.881 196 N CB 0.120 38.594 38.487 -0.022 0.000 0.969 196 N HN 0.402 nan 8.380 nan 0.000 0.459 197 N N 0.922 119.607 118.700 -0.025 0.000 2.723 197 N HA 0.143 4.883 4.740 0.000 0.000 0.290 197 N C -2.039 173.460 175.510 -0.018 0.000 1.882 197 N CA -0.893 52.149 53.050 -0.013 0.000 0.851 197 N CB 1.784 40.271 38.487 -0.000 0.000 1.234 197 N HN 0.076 nan 8.380 nan 0.000 0.491 198 P HA -0.131 nan 4.420 nan 0.000 0.217 198 P C 0.519 177.810 177.300 -0.015 0.000 1.148 198 P CA 0.948 64.032 63.100 -0.025 0.000 0.828 198 P CB 0.297 31.980 31.700 -0.028 0.000 0.783 199 A N 0.589 123.404 122.820 -0.008 0.000 2.981 199 A HA 0.200 4.520 4.320 0.000 0.000 0.280 199 A C 1.269 178.857 177.584 0.007 0.000 1.743 199 A CA -0.147 51.889 52.037 -0.001 0.000 1.430 199 A CB -0.968 18.032 19.000 -0.000 0.000 1.085 199 A HN 0.068 nan 8.150 nan 0.000 0.597 200 V N 3.006 122.926 119.914 0.010 0.000 3.406 200 V HA -0.057 4.063 4.120 0.000 0.000 0.263 200 V C 1.920 178.035 176.094 0.036 0.000 1.172 200 V CA 1.132 63.444 62.300 0.020 0.000 1.140 200 V CB -0.584 31.248 31.823 0.016 0.000 0.784 200 V HN 0.869 nan 8.190 nan 0.000 0.467 201 L N 0.919 122.160 121.223 0.032 0.000 2.043 201 L HA -0.131 4.209 4.340 0.000 0.000 0.212 201 L C 0.023 176.925 176.870 0.054 0.000 1.075 201 L CA 1.939 56.802 54.840 0.040 0.000 0.752 201 L CB -1.790 40.286 42.059 0.027 0.000 0.891 201 L HN 0.383 nan 8.230 nan 0.000 0.432 202 P HA -0.117 nan 4.420 nan 0.000 0.225 202 P C 1.377 178.736 177.300 0.097 0.000 1.156 202 P CA 0.822 63.961 63.100 0.064 0.000 0.787 202 P CB 0.022 31.749 31.700 0.044 0.000 0.802 203 Q N -0.684 119.167 119.800 0.086 0.000 2.297 203 Q HA 0.020 4.360 4.340 0.000 0.000 0.204 203 Q C 2.102 178.174 176.000 0.120 0.000 0.962 203 Q CA 0.821 56.685 55.803 0.101 0.000 0.879 203 Q CB -0.620 28.171 28.738 0.089 0.000 0.947 203 Q HN 0.377 nan 8.270 nan 0.000 0.462 204 L N -0.833 120.462 121.223 0.120 0.000 2.017 204 L HA -0.152 4.188 4.340 0.000 0.000 0.208 204 L C 2.232 179.179 176.870 0.129 0.000 1.073 204 L CA 1.181 56.093 54.840 0.121 0.000 0.745 204 L CB -0.620 41.505 42.059 0.110 0.000 0.894 204 L HN 0.100 nan 8.230 nan 0.000 0.432 205 F N 1.222 121.179 119.950 0.012 0.000 2.171 205 F HA -0.177 4.350 4.527 0.000 0.000 0.300 205 F C 2.405 178.185 175.800 -0.033 0.000 1.090 205 F CA 1.432 59.425 58.000 -0.012 0.000 1.293 205 F CB -0.153 38.836 39.000 -0.017 0.000 1.013 205 F HN 0.080 nan 8.300 nan 0.000 0.486 206 E N -0.301 119.908 120.200 0.015 0.000 2.265 206 E HA -0.149 4.201 4.350 0.000 0.000 0.196 206 E C 2.314 178.783 176.600 -0.218 0.000 0.996 206 E CA 1.101 57.441 56.400 -0.101 0.000 0.832 206 E CB -0.247 29.462 29.700 0.015 0.000 0.756 206 E HN 0.335 nan 8.360 nan 0.000 0.491 207 V N 1.623 121.444 119.914 -0.156 0.000 2.332 207 V HA -0.300 3.820 4.120 0.000 0.000 0.248 207 V C 2.514 178.429 176.094 -0.298 0.000 1.055 207 V CA 2.219 64.409 62.300 -0.185 0.000 1.038 207 V CB -0.606 31.231 31.823 0.024 0.000 0.651 207 V HN 0.261 nan 8.190 nan 0.000 0.450 208 R N 0.755 120.995 120.500 -0.433 0.000 2.066 208 R HA -0.127 4.213 4.340 0.000 0.000 0.232 208 R C 2.303 178.026 176.300 -0.962 0.000 1.131 208 R CA 1.745 57.427 56.100 -0.697 0.000 0.955 208 R CB -0.567 29.323 30.300 -0.684 0.000 0.851 208 R HN 0.417 nan 8.270 nan 0.000 0.432 209 A N 0.488 122.813 122.820 -0.825 0.000 1.940 209 A HA -0.138 4.182 4.320 0.000 0.000 0.219 209 A C 2.232 179.576 177.584 -0.399 0.000 1.176 209 A CA 1.932 53.642 52.037 -0.544 0.000 0.631 209 A CB -0.603 18.195 19.000 -0.337 0.000 0.814 209 A HN 0.491 nan 8.150 nan 0.000 0.446 210 S N -0.503 114.969 115.700 -0.380 0.000 2.368 210 S HA -0.182 4.288 4.470 0.000 0.000 0.225 210 S C 1.861 176.326 174.600 -0.224 0.000 1.030 210 S CA 1.732 59.760 58.200 -0.286 0.000 0.999 210 S CB -0.534 62.453 63.200 -0.356 0.000 0.844 210 S HN 1.028 nan 8.310 nan 0.000 0.459 211 H N 0.449 119.399 119.070 -0.200 0.000 2.428 211 H HA 0.185 4.741 4.556 -0.000 0.000 0.296 211 H C 1.728 176.989 175.328 -0.111 0.000 1.062 211 H CA 1.099 57.061 56.048 -0.144 0.000 1.350 211 H CB -0.826 28.859 29.762 -0.127 0.000 1.403 211 H HN 0.163 nan 8.280 nan 0.000 0.533 212 V N 0.993 120.723 119.914 -0.306 0.000 2.407 212 V HA -0.177 3.943 4.120 0.000 0.000 0.248 212 V C 2.255 178.309 176.094 -0.067 0.000 1.055 212 V CA 1.771 63.997 62.300 -0.124 0.000 1.049 212 V CB -0.459 31.238 31.823 -0.211 0.000 0.662 212 V HN 0.445 nan 8.190 nan 0.000 0.455 213 L N -0.093 121.070 121.223 -0.100 0.000 2.592 213 L HA 0.352 4.692 4.340 0.000 0.000 0.227 213 L C 1.668 178.511 176.870 -0.045 0.000 1.127 213 L CA 0.756 55.558 54.840 -0.064 0.000 0.884 213 L CB -0.194 41.821 42.059 -0.074 0.000 1.065 213 L HN 0.515 nan 8.230 nan 0.000 0.457 214 G N -0.003 108.776 108.800 -0.036 0.000 2.159 214 G HA2 -0.340 3.620 3.960 0.000 0.000 0.256 214 G HA3 -0.340 3.620 3.960 0.000 0.000 0.256 214 G C 0.936 175.814 174.900 -0.035 0.000 0.977 214 G CA 0.428 45.514 45.100 -0.022 0.000 0.652 214 G HN 0.431 nan 8.290 nan 0.000 0.531 215 A N -1.223 121.559 122.820 -0.062 0.000 2.123 215 A HA 0.644 4.964 4.320 0.000 0.000 0.214 215 A C 0.905 178.434 177.584 -0.090 0.000 1.152 215 A CA 1.620 53.613 52.037 -0.074 0.000 0.728 215 A CB 0.216 19.158 19.000 -0.096 0.000 0.814 215 A HN 1.417 nan 8.150 nan 0.000 0.464 216 L N -0.056 121.110 121.223 -0.094 0.000 2.439 216 L HA 0.568 4.908 4.340 0.000 0.000 0.270 216 L C -3.047 173.809 176.870 -0.025 0.000 0.972 216 L CA -2.244 52.538 54.840 -0.095 0.000 0.836 216 L CB 1.835 43.759 42.059 -0.225 0.000 1.255 216 L HN -0.192 nan 8.230 nan 0.000 0.404 217 P HA 0.180 nan 4.420 nan 0.000 0.264 217 P C 0.151 177.440 177.300 -0.018 0.000 1.183 217 P CA 0.135 63.233 63.100 -0.004 0.000 0.763 217 P CB 0.537 32.241 31.700 0.006 0.000 0.807 218 R N 2.720 123.189 120.500 -0.052 0.000 2.170 218 R HA -0.181 4.159 4.340 0.000 0.000 0.242 218 R C 1.744 177.978 176.300 -0.110 0.000 1.145 218 R CA 1.353 57.365 56.100 -0.146 0.000 0.984 218 R CB -0.201 30.001 30.300 -0.163 0.000 0.869 218 R HN 0.627 nan 8.270 nan 0.000 0.455 219 E N 0.656 120.827 120.200 -0.048 0.000 2.489 219 E HA -0.132 4.218 4.350 0.000 0.000 0.193 219 E C 0.565 177.174 176.600 0.015 0.000 1.057 219 E CA 0.695 57.084 56.400 -0.020 0.000 0.866 219 E CB 0.339 30.035 29.700 -0.008 0.000 0.916 219 E HN 0.433 nan 8.360 nan 0.000 0.500 220 Q N 0.442 120.260 119.800 0.029 0.000 2.159 220 Q HA 0.195 4.535 4.340 0.000 0.000 0.217 220 Q C 1.578 177.655 176.000 0.128 0.000 0.818 220 Q CA -0.157 55.696 55.803 0.083 0.000 1.008 220 Q CB 1.163 29.955 28.738 0.089 0.000 1.148 220 Q HN 0.037 nan 8.270 nan 0.000 0.491 221 V N 0.283 120.249 119.914 0.085 0.000 2.295 221 V HA -0.282 3.838 4.120 0.000 0.000 0.246 221 V C 2.275 178.476 176.094 0.179 0.000 1.049 221 V CA 2.309 64.679 62.300 0.116 0.000 1.024 221 V CB -0.436 31.410 31.823 0.040 0.000 0.648 221 V HN 0.416 nan 8.190 nan 0.000 0.447 222 S N -0.636 115.156 115.700 0.153 0.000 2.359 222 S HA -0.252 4.218 4.470 0.000 0.000 0.224 222 S C 2.025 176.846 174.600 0.369 0.000 1.035 222 S CA 1.849 60.198 58.200 0.249 0.000 1.018 222 S CB -0.296 63.038 63.200 0.224 0.000 0.876 222 S HN 0.649 nan 8.310 nan 0.000 0.448 223 E N -0.056 120.306 120.200 0.271 0.000 2.077 223 E HA -0.112 4.238 4.350 0.000 0.000 0.193 223 E C 1.790 178.587 176.600 0.329 0.000 0.989 223 E CA 0.994 57.568 56.400 0.290 0.000 0.800 223 E CB -0.522 29.317 29.700 0.233 0.000 0.746 223 E HN 0.697 nan 8.360 nan 0.000 0.452 224 F N 1.422 121.464 119.950 0.154 0.000 2.102 224 F HA -0.203 4.324 4.527 0.000 0.000 0.298 224 F C 2.299 178.154 175.800 0.091 0.000 1.105 224 F CA 0.941 58.994 58.000 0.087 0.000 1.239 224 F CB -0.201 38.829 39.000 0.050 0.000 0.991 224 F HN -0.006 nan 8.300 nan 0.000 0.474 225 L N -0.323 121.108 121.223 0.348 0.000 2.046 225 L HA -0.184 4.156 4.340 0.000 0.000 0.208 225 L C 2.652 179.682 176.870 0.267 0.000 1.077 225 L CA 2.149 57.154 54.840 0.276 0.000 0.747 225 L CB -1.250 40.943 42.059 0.224 0.000 0.896 225 L HN 0.288 nan 8.230 nan 0.000 0.432 226 S N -0.642 115.264 115.700 0.344 0.000 2.353 226 S HA -0.161 4.309 4.470 0.000 0.000 0.222 226 S C 2.097 176.767 174.600 0.117 0.000 1.035 226 S CA 1.444 59.767 58.200 0.205 0.000 1.025 226 S CB -0.978 62.308 63.200 0.144 0.000 0.902 226 S HN 0.644 nan 8.310 nan 0.000 0.440 227 G N 1.489 110.245 108.800 -0.075 0.000 2.440 227 G HA2 -0.172 3.788 3.960 0.000 0.000 0.218 227 G HA3 -0.172 3.788 3.960 0.000 0.000 0.218 227 G C 1.420 176.038 174.900 -0.470 0.000 1.154 227 G CA 1.145 45.839 45.100 -0.676 0.000 0.767 227 G HN 0.515 nan 8.290 nan 0.000 0.552 228 L N 0.331 121.319 121.223 -0.391 0.000 2.017 228 L HA 0.068 4.408 4.340 0.000 0.000 0.208 228 L C 2.735 179.527 176.870 -0.130 0.000 1.073 228 L CA 1.473 56.147 54.840 -0.276 0.000 0.745 228 L CB -0.396 41.568 42.059 -0.159 0.000 0.894 228 L HN 0.215 nan 8.230 nan 0.000 0.432 229 L N -1.196 120.002 121.223 -0.041 0.000 2.056 229 L HA -0.189 4.151 4.340 0.000 0.000 0.207 229 L C 2.491 179.346 176.870 -0.025 0.000 1.078 229 L CA 1.313 56.164 54.840 0.017 0.000 0.749 229 L CB -0.411 41.715 42.059 0.111 0.000 0.901 229 L HN 0.273 nan 8.230 nan 0.000 0.433 230 I N -0.315 120.201 120.570 -0.090 0.000 2.252 230 I HA -0.168 4.002 4.170 0.000 0.000 0.245 230 I C 2.618 178.592 176.117 -0.237 0.000 1.102 230 I CA 1.309 62.485 61.300 -0.207 0.000 1.385 230 I CB -0.765 37.017 38.000 -0.363 0.000 1.064 230 I HN 0.250 nan 8.210 nan 0.000 0.414 231 G N 0.598 109.247 108.800 -0.253 0.000 2.421 231 G HA2 -0.244 3.716 3.960 0.000 0.000 0.216 231 G HA3 -0.244 3.716 3.960 0.000 0.000 0.216 231 G C 1.876 176.688 174.900 -0.147 0.000 1.171 231 G CA 0.835 45.794 45.100 -0.235 0.000 0.775 231 G HN 0.477 nan 8.290 nan 0.000 0.543 232 A N 0.752 123.506 122.820 -0.110 0.000 1.908 232 A HA -0.074 4.246 4.320 0.000 0.000 0.218 232 A C 2.157 179.708 177.584 -0.054 0.000 1.181 232 A CA 2.113 54.111 52.037 -0.066 0.000 0.627 232 A CB -0.531 18.445 19.000 -0.040 0.000 0.818 232 A HN 0.522 nan 8.150 nan 0.000 0.445 233 E N -0.191 119.989 120.200 -0.034 0.000 2.038 233 E HA -0.171 4.179 4.350 0.000 0.000 0.195 233 E C 1.871 178.456 176.600 -0.025 0.000 1.000 233 E CA 1.828 58.225 56.400 -0.004 0.000 0.803 233 E CB -0.208 29.573 29.700 0.135 0.000 0.750 233 E HN 0.286 nan 8.360 nan 0.000 0.448 234 V N 1.074 121.003 119.914 0.025 0.000 2.407 234 V HA -0.221 3.899 4.120 0.000 0.000 0.248 234 V C 2.396 178.510 176.094 0.034 0.000 1.055 234 V CA 1.763 64.111 62.300 0.079 0.000 1.049 234 V CB -0.555 31.133 31.823 -0.225 0.000 0.662 234 V HN 0.475 nan 8.190 nan 0.000 0.455 235 A N -0.756 122.047 122.820 -0.029 0.000 2.066 235 A HA -0.126 4.194 4.320 0.000 0.000 0.218 235 A C 2.334 179.899 177.584 -0.031 0.000 1.157 235 A CA 1.907 53.935 52.037 -0.015 0.000 0.670 235 A CB -0.578 18.404 19.000 -0.031 0.000 0.804 235 A HN 0.499 nan 8.150 nan 0.000 0.453 236 T N -0.119 114.387 114.554 -0.079 0.000 2.812 236 T HA 0.063 4.413 4.350 0.000 0.000 0.264 236 T C 1.542 176.157 174.700 -0.142 0.000 1.042 236 T CA 1.253 63.291 62.100 -0.103 0.000 1.140 236 T CB -0.151 68.643 68.868 -0.123 0.000 0.870 236 T HN 0.352 nan 8.240 nan 0.000 0.445 237 L N 0.210 121.259 121.223 -0.291 0.000 2.638 237 L HA 0.259 4.599 4.340 0.000 0.000 0.232 237 L C 2.553 179.382 176.870 -0.068 0.000 1.099 237 L CA 0.067 54.673 54.840 -0.391 0.000 0.883 237 L CB -0.134 41.153 42.059 -1.288 0.000 1.136 237 L HN 0.211 nan 8.230 nan 0.000 0.492 238 S N 0.514 116.281 115.700 0.112 0.000 2.359 238 S HA -0.204 4.266 4.470 0.000 0.000 0.224 238 S C 1.492 176.264 174.600 0.287 0.000 1.035 238 S CA 1.836 60.267 58.200 0.385 0.000 1.018 238 S CB -0.052 63.383 63.200 0.392 0.000 0.876 238 S HN 0.388 nan 8.310 nan 0.000 0.448 239 D N 0.229 120.732 120.400 0.171 0.000 2.312 239 D HA 0.021 4.661 4.640 0.000 0.000 0.211 239 D C 1.851 178.220 176.300 0.115 0.000 0.964 239 D CA 0.962 55.037 54.000 0.125 0.000 0.877 239 D CB -0.466 40.379 40.800 0.075 0.000 0.924 239 D HN 0.425 nan 8.370 nan 0.000 0.515 240 T N -0.321 114.319 114.554 0.143 0.000 2.937 240 T HA -0.005 4.345 4.350 0.000 0.000 0.260 240 T C 0.674 175.415 174.700 0.068 0.000 1.051 240 T CA 0.376 62.533 62.100 0.094 0.000 1.141 240 T CB -0.022 68.910 68.868 0.107 0.000 0.879 240 T HN 0.026 nan 8.240 nan 0.000 0.459 241 F N 2.285 122.311 119.950 0.128 0.000 2.611 241 F HA 0.613 5.140 4.527 -0.000 0.000 0.321 241 F C 0.808 176.710 175.800 0.170 0.000 1.208 241 F CA -1.490 56.629 58.000 0.197 0.000 1.249 241 F CB -0.611 38.625 39.000 0.393 0.000 1.514 241 F HN 0.056 nan 8.300 nan 0.000 0.561 242 A N 0.478 123.414 122.820 0.193 0.000 2.296 242 A HA 0.848 5.168 4.320 0.000 0.000 0.264 242 A C 0.561 178.206 177.584 0.101 0.000 1.097 242 A CA 0.282 52.404 52.037 0.141 0.000 0.811 242 A CB 0.300 19.350 19.000 0.084 0.000 1.072 242 A HN 0.691 nan 8.150 nan 0.000 0.495 243 G N -1.412 107.430 108.800 0.069 0.000 2.404 243 G HA2 0.382 4.342 3.960 0.000 0.000 0.298 243 G HA3 0.382 4.342 3.960 0.000 0.000 0.298 243 G C -0.232 174.677 174.900 0.015 0.000 1.577 243 G CA -0.349 44.773 45.100 0.036 0.000 0.847 243 G HN 0.573 nan 8.290 nan 0.000 0.598 244 Q N -0.382 119.420 119.800 0.004 0.000 2.096 244 Q HA 0.006 4.346 4.340 0.000 0.000 0.197 244 Q C 0.988 176.974 176.000 -0.023 0.000 0.964 244 Q CA 0.770 56.570 55.803 -0.005 0.000 0.838 244 Q CB 0.110 28.846 28.738 -0.003 0.000 0.906 244 Q HN 0.693 nan 8.270 nan 0.000 0.444 245 Q N 0.419 120.198 119.800 -0.035 0.000 2.432 245 Q HA 0.243 4.583 4.340 0.000 0.000 0.264 245 Q C -0.490 175.456 176.000 -0.091 0.000 1.035 245 Q CA -0.429 55.338 55.803 -0.061 0.000 0.908 245 Q CB 0.494 29.189 28.738 -0.073 0.000 1.280 245 Q HN 0.212 nan 8.270 nan 0.000 0.455 246 A N 2.694 125.451 122.820 -0.104 0.000 2.565 246 A HA 0.039 4.359 4.320 0.000 0.000 0.237 246 A C -0.005 177.453 177.584 -0.211 0.000 1.053 246 A CA -0.151 51.801 52.037 -0.141 0.000 0.755 246 A CB -0.187 18.742 19.000 -0.119 0.000 0.980 246 A HN 0.703 nan 8.150 nan 0.000 0.506 247 I N 1.957 122.353 120.570 -0.291 0.000 2.710 247 I HA -0.012 4.158 4.170 0.000 0.000 0.286 247 I C 1.134 177.043 176.117 -0.347 0.000 1.181 247 I CA 0.560 61.624 61.300 -0.392 0.000 1.430 247 I CB 0.922 38.515 38.000 -0.678 0.000 1.367 247 I HN 0.676 nan 8.210 nan 0.000 0.577 248 S N 7.662 123.149 115.700 -0.355 0.000 2.404 248 S HA 0.335 4.805 4.470 0.000 0.000 0.309 248 S C -0.674 173.830 174.600 -0.160 0.000 1.076 248 S CA -0.821 57.239 58.200 -0.232 0.000 1.095 248 S CB 0.383 63.433 63.200 -0.251 0.000 0.972 248 S HN 0.391 nan 8.310 nan 0.000 0.484 249 L N 6.892 128.033 121.223 -0.138 0.000 2.275 249 L HA 0.638 4.978 4.340 0.000 0.000 0.288 249 L C -1.053 175.776 176.870 -0.067 0.000 1.046 249 L CA -0.106 54.663 54.840 -0.119 0.000 0.805 249 L CB 1.317 43.333 42.059 -0.073 0.000 1.193 249 L HN 0.491 nan 8.230 nan 0.000 0.426 250 V N 5.643 125.512 119.914 -0.076 0.000 2.349 250 V HA 0.946 5.066 4.120 0.000 0.000 0.284 250 V C -0.031 176.021 176.094 -0.070 0.000 1.014 250 V CA 0.115 62.389 62.300 -0.044 0.000 0.826 250 V CB 0.492 32.307 31.823 -0.014 0.000 1.009 250 V HN 1.069 nan 8.190 nan 0.000 0.431 251 A N 3.560 126.349 122.820 -0.051 0.000 2.544 251 A HA 0.863 5.183 4.320 0.000 0.000 0.291 251 A C -0.005 177.564 177.584 -0.026 0.000 1.055 251 A CA -0.058 51.946 52.037 -0.054 0.000 0.651 251 A CB 0.820 19.765 19.000 -0.091 0.000 1.296 251 A HN 1.116 nan 8.150 nan 0.000 0.431 252 G N -0.294 108.494 108.800 -0.020 0.000 2.653 252 G HA2 0.451 4.411 3.960 0.000 0.000 0.265 252 G HA3 0.451 4.411 3.960 0.000 0.000 0.265 252 G C 1.277 176.173 174.900 -0.006 0.000 1.237 252 G CA 0.685 45.780 45.100 -0.009 0.000 0.946 252 G HN 1.915 nan 8.290 nan 0.000 0.522 253 S N -1.177 114.521 115.700 -0.004 0.000 2.387 253 S HA -0.148 4.322 4.470 0.000 0.000 0.226 253 S C 2.454 177.048 174.600 -0.009 0.000 1.026 253 S CA 1.667 59.864 58.200 -0.003 0.000 0.972 253 S CB -0.606 62.592 63.200 -0.003 0.000 0.814 253 S HN 0.685 nan 8.310 nan 0.000 0.477 254 S N 1.941 117.630 115.700 -0.018 0.000 2.351 254 S HA -0.017 4.453 4.470 0.000 0.000 0.220 254 S C 1.932 176.517 174.600 -0.026 0.000 1.035 254 S CA 1.477 59.654 58.200 -0.039 0.000 1.031 254 S CB -0.840 62.332 63.200 -0.047 0.000 0.928 254 S HN 0.592 nan 8.310 nan 0.000 0.433 255 L N 0.753 121.983 121.223 0.011 0.000 2.131 255 L HA -0.088 4.252 4.340 0.000 0.000 0.210 255 L C 2.838 179.797 176.870 0.147 0.000 1.092 255 L CA 1.541 56.437 54.840 0.093 0.000 0.759 255 L CB -1.087 41.008 42.059 0.060 0.000 0.903 255 L HN 0.385 nan 8.230 nan 0.000 0.435 256 T N -1.248 113.344 114.554 0.064 0.000 2.684 256 T HA -0.239 4.111 4.350 0.000 0.000 0.267 256 T C 2.159 176.923 174.700 0.107 0.000 1.036 256 T CA 1.888 64.033 62.100 0.076 0.000 1.148 256 T CB -0.179 68.708 68.868 0.031 0.000 0.863 256 T HN 0.327 nan 8.240 nan 0.000 0.436 257 S N 0.541 116.272 115.700 0.051 0.000 2.368 257 S HA -0.090 4.380 4.470 0.000 0.000 0.224 257 S C 2.176 176.795 174.600 0.032 0.000 1.029 257 S CA 1.010 59.225 58.200 0.026 0.000 0.988 257 S CB -0.152 63.029 63.200 -0.031 0.000 0.838 257 S HN 0.428 nan 8.310 nan 0.000 0.462 258 R N -0.993 119.502 120.500 -0.008 0.000 2.081 258 R HA -0.053 4.287 4.340 0.000 0.000 0.235 258 R C 2.146 178.514 176.300 0.114 0.000 1.131 258 R CA 1.824 57.905 56.100 -0.032 0.000 0.960 258 R CB -0.523 29.694 30.300 -0.138 0.000 0.856 258 R HN 0.489 nan 8.270 nan 0.000 0.436 259 Y N 1.227 121.578 120.300 0.084 0.000 2.314 259 Y HA -0.142 4.408 4.550 -0.000 0.000 0.293 259 Y C 2.482 178.487 175.900 0.176 0.000 1.129 259 Y CA 1.183 59.337 58.100 0.090 0.000 1.201 259 Y CB -0.142 38.389 38.460 0.119 0.000 0.999 259 Y HN 0.105 nan 8.280 nan 0.000 0.541 260 Q N -0.261 119.711 119.800 0.285 0.000 2.084 260 Q HA -0.287 4.053 4.340 0.000 0.000 0.202 260 Q C 2.260 178.370 176.000 0.184 0.000 0.978 260 Q CA 1.758 57.703 55.803 0.237 0.000 0.844 260 Q CB -0.227 28.598 28.738 0.145 0.000 0.898 260 Q HN 0.551 nan 8.270 nan 0.000 0.426 261 Q N -0.072 119.817 119.800 0.148 0.000 2.119 261 Q HA -0.155 4.185 4.340 0.000 0.000 0.201 261 Q C 1.960 177.993 176.000 0.055 0.000 0.972 261 Q CA 1.201 57.081 55.803 0.129 0.000 0.847 261 Q CB -0.062 28.807 28.738 0.219 0.000 0.903 261 Q HN 0.382 nan 8.270 nan 0.000 0.433 262 A N -0.099 122.708 122.820 -0.021 0.000 1.898 262 A HA -0.143 4.177 4.320 0.000 0.000 0.216 262 A C 1.668 179.137 177.584 -0.193 0.000 1.181 262 A CA 1.075 52.987 52.037 -0.208 0.000 0.620 262 A CB -0.763 17.980 19.000 -0.428 0.000 0.819 262 A HN 0.439 nan 8.150 nan 0.000 0.442 263 F N 0.236 120.213 119.950 0.045 0.000 2.186 263 F HA -0.030 4.497 4.527 0.000 0.000 0.299 263 F C 2.784 178.608 175.800 0.039 0.000 1.090 263 F CA 0.740 58.773 58.000 0.056 0.000 1.307 263 F CB -0.669 38.366 39.000 0.059 0.000 1.019 263 F HN 0.250 nan 8.300 nan 0.000 0.489 264 A N -0.018 122.917 122.820 0.191 0.000 1.972 264 A HA -0.080 4.240 4.320 0.000 0.000 0.219 264 A C 2.387 180.013 177.584 0.071 0.000 1.169 264 A CA 1.661 53.767 52.037 0.115 0.000 0.635 264 A CB -1.241 17.813 19.000 0.089 0.000 0.810 264 A HN 0.291 nan 8.150 nan 0.000 0.446 265 A N 0.147 122.989 122.820 0.036 0.000 2.067 265 A HA 0.058 4.378 4.320 0.000 0.000 0.219 265 A C 1.774 179.366 177.584 0.013 0.000 1.158 265 A CA 1.305 53.342 52.037 -0.000 0.000 0.661 265 A CB -0.666 18.299 19.000 -0.057 0.000 0.801 265 A HN 1.067 nan 8.150 nan 0.000 0.452 266 I N -5.428 115.170 120.570 0.047 0.000 3.927 266 I HA 0.549 4.719 4.170 0.000 0.000 0.332 266 I C 0.907 177.084 176.117 0.100 0.000 1.485 266 I CA 0.282 61.623 61.300 0.069 0.000 1.131 266 I CB -0.045 38.005 38.000 0.083 0.000 1.092 266 I HN 0.238 nan 8.210 nan 0.000 0.410 267 G N 2.245 111.102 108.800 0.094 0.000 2.198 267 G HA2 -0.323 3.637 3.960 0.000 0.000 0.257 267 G HA3 -0.323 3.637 3.960 0.000 0.000 0.257 267 G C 0.005 174.964 174.900 0.098 0.000 1.042 267 G CA 0.319 45.468 45.100 0.082 0.000 0.791 267 G HN 0.655 nan 8.290 nan 0.000 0.502 268 R N 0.232 120.818 120.500 0.143 0.000 2.534 268 R HA 0.556 4.896 4.340 0.000 0.000 0.301 268 R C 0.117 176.451 176.300 0.057 0.000 0.961 268 R CA -0.766 55.405 56.100 0.118 0.000 0.871 268 R CB 0.827 31.263 30.300 0.226 0.000 1.170 268 R HN 0.165 nan 8.270 nan 0.000 0.446 269 E N 2.404 122.595 120.200 -0.015 0.000 2.366 269 E HA 0.254 4.604 4.350 0.000 0.000 0.266 269 E C -0.656 175.867 176.600 -0.128 0.000 1.051 269 E CA -0.370 56.005 56.400 -0.042 0.000 0.884 269 E CB 1.685 31.359 29.700 -0.043 0.000 1.006 269 E HN 0.256 nan 8.360 nan 0.000 0.417 270 V N 1.561 121.414 119.914 -0.102 0.000 2.760 270 V HA 0.198 4.318 4.120 0.000 0.000 0.309 270 V C -0.553 175.485 176.094 -0.093 0.000 1.077 270 V CA -0.717 61.493 62.300 -0.149 0.000 0.910 270 V CB 2.354 34.116 31.823 -0.101 0.000 1.008 270 V HN 0.567 nan 8.190 nan 0.000 0.424 271 S N 3.603 119.235 115.700 -0.113 0.000 2.448 271 S HA 0.737 5.207 4.470 0.000 0.000 0.320 271 S C 0.119 174.679 174.600 -0.066 0.000 1.071 271 S CA -0.369 57.785 58.200 -0.077 0.000 1.113 271 S CB 1.418 64.568 63.200 -0.084 0.000 0.972 271 S HN 1.018 nan 8.310 nan 0.000 0.465 272 A N 2.903 125.700 122.820 -0.038 0.000 2.310 272 A HA 0.778 5.098 4.320 0.000 0.000 0.299 272 A C -0.316 177.255 177.584 -0.022 0.000 1.147 272 A CA -0.683 51.338 52.037 -0.027 0.000 0.818 272 A CB 0.816 19.812 19.000 -0.007 0.000 1.096 272 A HN 0.737 nan 8.150 nan 0.000 0.495 273 V N 2.013 121.916 119.914 -0.018 0.000 2.709 273 V HA 0.697 4.817 4.120 0.000 0.000 0.308 273 V C 0.368 176.456 176.094 -0.010 0.000 1.062 273 V CA -0.174 62.118 62.300 -0.013 0.000 0.901 273 V CB 1.506 33.323 31.823 -0.010 0.000 1.003 273 V HN 1.612 nan 8.190 nan 0.000 0.425 274 A N 4.444 127.260 122.820 -0.007 0.000 2.511 274 A HA 0.491 4.811 4.320 0.000 0.000 0.242 274 A C 1.513 179.098 177.584 0.002 0.000 1.069 274 A CA 0.551 52.586 52.037 -0.002 0.000 0.763 274 A CB 0.549 19.551 19.000 0.003 0.000 1.001 274 A HN 1.747 nan 8.150 nan 0.000 0.498 275 G N 0.991 109.793 108.800 0.003 0.000 2.422 275 G HA2 -0.208 3.752 3.960 0.000 0.000 0.218 275 G HA3 -0.208 3.752 3.960 0.000 0.000 0.218 275 G C 0.808 175.733 174.900 0.041 0.000 1.146 275 G CA 1.309 46.417 45.100 0.014 0.000 0.769 275 G HN 0.734 nan 8.290 nan 0.000 0.547 276 D N 0.447 120.865 120.400 0.029 0.000 2.117 276 D HA -0.080 4.560 4.640 0.000 0.000 0.198 276 D C 2.986 179.314 176.300 0.046 0.000 0.982 276 D CA 1.771 55.793 54.000 0.037 0.000 0.828 276 D CB -0.639 40.180 40.800 0.030 0.000 0.967 276 D HN 0.442 nan 8.370 nan 0.000 0.464 277 T N -0.863 113.702 114.554 0.018 0.000 2.904 277 T HA 0.038 4.388 4.350 0.000 0.000 0.267 277 T C 2.101 176.785 174.700 -0.026 0.000 1.059 277 T CA 1.189 63.283 62.100 -0.009 0.000 1.137 277 T CB -0.309 68.552 68.868 -0.012 0.000 0.879 277 T HN 0.095 nan 8.240 nan 0.000 0.467 278 A N 1.332 124.148 122.820 -0.005 0.000 1.877 278 A HA 0.084 4.404 4.320 0.000 0.000 0.216 278 A C 2.027 179.598 177.584 -0.022 0.000 1.186 278 A CA 1.394 53.418 52.037 -0.023 0.000 0.620 278 A CB -1.185 17.812 19.000 -0.006 0.000 0.822 278 A HN 0.484 nan 8.150 nan 0.000 0.443 279 F N 0.657 120.541 119.950 -0.109 0.000 2.095 279 F HA -0.250 4.277 4.527 0.000 0.000 0.298 279 F C 2.513 178.207 175.800 -0.178 0.000 1.104 279 F CA 2.353 60.279 58.000 -0.123 0.000 1.232 279 F CB -0.159 38.773 39.000 -0.113 0.000 0.987 279 F HN 0.201 nan 8.300 nan 0.000 0.475 280 Q N -0.219 119.481 119.800 -0.167 0.000 2.119 280 Q HA -0.130 4.210 4.340 0.000 0.000 0.201 280 Q C 2.284 178.062 176.000 -0.371 0.000 0.972 280 Q CA 2.051 57.641 55.803 -0.355 0.000 0.847 280 Q CB -1.106 27.472 28.738 -0.266 0.000 0.903 280 Q HN 0.410 nan 8.270 nan 0.000 0.433 281 T N 0.384 114.782 114.554 -0.261 0.000 2.821 281 T HA -0.079 4.271 4.350 0.000 0.000 0.267 281 T C 1.766 176.300 174.700 -0.277 0.000 1.046 281 T CA 1.273 63.229 62.100 -0.240 0.000 1.139 281 T CB -0.431 68.332 68.868 -0.176 0.000 0.871 281 T HN 0.527 nan 8.240 nan 0.000 0.454 282 G N 1.580 110.202 108.800 -0.295 0.000 2.433 282 G HA2 -0.137 3.823 3.960 0.000 0.000 0.216 282 G HA3 -0.137 3.823 3.960 0.000 0.000 0.216 282 G C 1.520 176.203 174.900 -0.362 0.000 1.186 282 G CA 0.358 45.279 45.100 -0.299 0.000 0.779 282 G HN 0.416 nan 8.290 nan 0.000 0.543 283 I N 0.553 120.806 120.570 -0.528 0.000 2.286 283 I HA -0.149 4.021 4.170 0.000 0.000 0.248 283 I C 2.836 178.691 176.117 -0.436 0.000 1.115 283 I CA 1.243 62.257 61.300 -0.478 0.000 1.392 283 I CB -0.412 37.240 38.000 -0.581 0.000 1.065 283 I HN 0.219 nan 8.210 nan 0.000 0.418 284 R N 1.145 121.371 120.500 -0.457 0.000 2.091 284 R HA -0.193 4.147 4.340 0.000 0.000 0.238 284 R C 2.566 178.673 176.300 -0.322 0.000 1.136 284 R CA 2.214 58.003 56.100 -0.518 0.000 0.959 284 R CB -0.104 30.012 30.300 -0.306 0.000 0.856 284 R HN 0.453 nan 8.270 nan 0.000 0.437 285 S N -0.052 115.485 115.700 -0.271 0.000 2.402 285 S HA -0.109 4.361 4.470 0.000 0.000 0.229 285 S C 2.004 176.500 174.600 -0.173 0.000 1.021 285 S CA 1.110 59.186 58.200 -0.206 0.000 0.974 285 S CB -0.375 62.701 63.200 -0.206 0.000 0.800 285 S HN 0.356 nan 8.310 nan 0.000 0.484 286 I N 2.333 122.774 120.570 -0.215 0.000 2.193 286 I HA -0.074 4.096 4.170 0.000 0.000 0.240 286 I C 3.111 179.087 176.117 -0.236 0.000 1.084 286 I CA 1.012 62.190 61.300 -0.204 0.000 1.365 286 I CB -0.741 37.146 38.000 -0.189 0.000 1.064 286 I HN 0.391 nan 8.210 nan 0.000 0.410 287 A N 0.339 122.966 122.820 -0.322 0.000 1.892 287 A HA -0.284 4.036 4.320 0.000 0.000 0.218 287 A C 2.211 179.609 177.584 -0.309 0.000 1.188 287 A CA 1.818 53.630 52.037 -0.376 0.000 0.631 287 A CB -1.229 17.301 19.000 -0.784 0.000 0.822 287 A HN 0.430 nan 8.150 nan 0.000 0.447 288 Y N -0.277 119.816 120.300 -0.345 0.000 2.224 288 Y HA -0.115 4.435 4.550 -0.000 0.000 0.289 288 Y C 2.844 178.637 175.900 -0.178 0.000 1.146 288 Y CA 1.150 59.117 58.100 -0.220 0.000 1.182 288 Y CB -0.326 38.015 38.460 -0.200 0.000 0.983 288 Y HN 0.351 nan 8.280 nan 0.000 0.524 289 A N -1.075 121.709 122.820 -0.060 0.000 1.968 289 A HA -0.061 4.259 4.320 0.000 0.000 0.217 289 A C 2.310 179.794 177.584 -0.167 0.000 1.169 289 A CA 1.444 53.419 52.037 -0.103 0.000 0.638 289 A CB -0.921 18.004 19.000 -0.125 0.000 0.812 289 A HN 0.233 nan 8.150 nan 0.000 0.446 290 V N -0.141 119.635 119.914 -0.231 0.000 2.283 290 V HA -0.189 3.931 4.120 0.000 0.000 0.243 290 V C 3.060 179.058 176.094 -0.160 0.000 1.039 290 V CA 1.806 63.931 62.300 -0.291 0.000 1.016 290 V CB -1.244 30.343 31.823 -0.392 0.000 0.650 290 V HN 0.569 nan 8.190 nan 0.000 0.449 291 A N -0.500 122.238 122.820 -0.137 0.000 1.908 291 A HA -0.186 4.134 4.320 0.000 0.000 0.218 291 A C 1.272 178.812 177.584 -0.074 0.000 1.181 291 A CA 1.625 53.602 52.037 -0.100 0.000 0.627 291 A CB -0.611 18.288 19.000 -0.167 0.000 0.818 291 A HN 0.736 nan 8.150 nan 0.000 0.445 292 N N 0.000 118.657 118.700 -0.071 0.000 1.763 292 N HA 0.000 4.740 4.740 0.000 0.000 0.220 292 N CA 0.000 53.028 53.050 -0.038 0.000 0.885 292 N CB 0.000 38.461 38.487 -0.044 0.000 1.341 292 N HN 0.000 nan 8.380 nan 0.000 0.667