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 2v04_1_A DATA FIRST_RESID 1 DATA SEQUENCE NTTGGRFVDK DNRKYYVKDD HKAIYWHKID GKTYYFGDIG EMVVGWQYLE DATA SEQUENCE IPGTGYRDNL FDNQPVNEIG LQEKWYYFGQ DGALLEQTDK QVLEAKTSEN DATA SEQUENCE TGKVYGEQYP LSAEKRTYYF DNNYAVKTGW IYEDGNWYYL NKLGNFGDDS DATA SEQUENCE YNPLPIGEVA KGWTQDFHVT IDIDRSKPAP WYYLDASGKM LTDWQKVNGK DATA SEQUENCE WYYFGSSGSM ATGWKYVRGK WYYLDNKNGD MKTGWQYLGN KWYYLRSSGA DATA SEQUENCE MVTGWYQDGL TWYYLNAGNG DMKTGWFQVN GKWYYAYSSG ALAVNTTVDG DATA SEQUENCE YSVNYNGEWV Q VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.582 175.510 0.120 0.000 1.280 1 N CA 0.000 53.103 53.050 0.089 0.000 0.885 1 N CB 0.000 38.526 38.487 0.066 0.000 1.341 2 T N 1.945 116.587 114.554 0.146 0.000 2.743 2 T HA 0.627 4.977 4.350 0.001 0.000 0.293 2 T C 0.087 174.874 174.700 0.145 0.000 0.945 2 T CA 0.332 62.546 62.100 0.190 0.000 1.030 2 T CB 1.358 70.358 68.868 0.220 0.000 0.912 2 T HN 0.446 nan 8.240 nan 0.000 0.483 3 T N -0.663 114.000 114.554 0.182 0.000 2.841 3 T HA 0.681 5.032 4.350 0.001 0.000 0.296 3 T C 0.749 175.547 174.700 0.164 0.000 1.166 3 T CA -0.209 61.992 62.100 0.169 0.000 1.007 3 T CB 1.554 70.488 68.868 0.110 0.000 1.253 3 T HN 0.918 nan 8.240 nan 0.000 0.511 4 G N -0.837 108.033 108.800 0.116 0.000 2.136 4 G HA2 0.231 4.191 3.960 0.001 0.000 0.242 4 G HA3 0.231 4.191 3.960 0.001 0.000 0.242 4 G C 0.404 175.281 174.900 -0.039 0.000 0.989 4 G CA 0.235 45.355 45.100 0.032 0.000 0.682 4 G HN 1.441 nan 8.290 nan 0.000 0.522 5 G N -0.807 107.967 108.800 -0.044 0.000 3.211 5 G HA2 0.963 4.924 3.960 0.001 0.000 0.262 5 G HA3 0.963 4.924 3.960 0.001 0.000 0.262 5 G C -0.438 174.112 174.900 -0.585 0.000 1.352 5 G CA -0.247 44.584 45.100 -0.448 0.000 1.004 5 G HN 1.125 nan 8.290 nan 0.000 0.559 6 R N -1.510 118.414 120.500 -0.960 0.000 2.680 6 R HA 0.510 4.851 4.340 0.001 0.000 0.269 6 R C -1.688 174.237 176.300 -0.625 0.000 1.026 6 R CA -0.848 54.911 56.100 -0.569 0.000 0.889 6 R CB 0.992 31.153 30.300 -0.231 0.000 1.241 6 R HN 0.303 nan 8.270 nan 0.000 0.463 7 F N 1.094 120.958 119.950 -0.144 0.000 2.484 7 F HA 0.340 4.867 4.527 0.001 0.000 0.360 7 F C 0.220 175.972 175.800 -0.080 0.000 1.101 7 F CA 0.052 58.015 58.000 -0.061 0.000 1.251 7 F CB 1.532 40.515 39.000 -0.027 0.000 1.132 7 F HN 0.099 nan 8.300 nan 0.000 0.570 8 V N 3.361 123.355 119.914 0.134 0.000 2.577 8 V HA 0.226 4.347 4.120 0.001 0.000 0.303 8 V C -0.698 175.490 176.094 0.157 0.000 1.042 8 V CA -1.088 61.272 62.300 0.099 0.000 0.872 8 V CB 1.889 33.741 31.823 0.048 0.000 0.998 8 V HN 0.571 nan 8.190 nan 0.000 0.423 9 D N 4.651 125.117 120.400 0.111 0.000 2.313 9 D HA 0.444 5.084 4.640 0.001 0.000 0.239 9 D C -0.302 176.087 176.300 0.148 0.000 1.142 9 D CA -0.007 54.066 54.000 0.122 0.000 0.847 9 D CB 1.960 42.817 40.800 0.096 0.000 1.082 9 D HN 0.448 nan 8.370 nan 0.000 0.480 10 K N 1.924 122.457 120.400 0.221 0.000 2.543 10 K HA 0.104 4.425 4.320 0.001 0.000 0.255 10 K C -1.105 175.632 176.600 0.229 0.000 0.934 10 K CA -0.509 55.898 56.287 0.199 0.000 0.810 10 K CB 1.448 34.047 32.500 0.165 0.000 1.315 10 K HN 0.112 nan 8.250 nan 0.000 0.433 11 D N 3.171 123.655 120.400 0.139 0.000 2.772 11 D HA -0.259 4.382 4.640 0.001 0.000 0.233 11 D C -0.356 176.009 176.300 0.109 0.000 1.143 11 D CA 1.553 55.623 54.000 0.117 0.000 0.700 11 D CB -1.057 39.823 40.800 0.132 0.000 1.076 11 D HN 1.014 nan 8.370 nan 0.000 0.430 12 N N -0.694 118.065 118.700 0.099 0.000 2.747 12 N HA -0.268 4.473 4.740 0.001 0.000 0.249 12 N C -0.596 174.965 175.510 0.085 0.000 1.107 12 N CA 0.952 54.050 53.050 0.080 0.000 0.707 12 N CB -0.114 38.401 38.487 0.047 0.000 1.054 12 N HN 0.275 nan 8.380 nan 0.000 0.555 13 R N 0.414 120.969 120.500 0.092 0.000 2.855 13 R HA 0.463 4.803 4.340 0.001 0.000 0.266 13 R C -0.640 175.598 176.300 -0.104 0.000 1.034 13 R CA -0.649 55.432 56.100 -0.031 0.000 0.944 13 R CB 1.281 31.463 30.300 -0.196 0.000 1.219 13 R HN 0.204 nan 8.270 nan 0.000 0.474 14 K N 0.786 121.013 120.400 -0.289 0.000 2.397 14 K HA 0.501 4.821 4.320 0.001 0.000 0.253 14 K C -1.522 174.851 176.600 -0.378 0.000 0.932 14 K CA -0.326 55.806 56.287 -0.260 0.000 0.795 14 K CB 1.055 33.333 32.500 -0.370 0.000 1.159 14 K HN 0.430 nan 8.250 nan 0.000 0.424 15 Y N 1.597 121.963 120.300 0.111 0.000 2.630 15 Y HA 0.434 4.985 4.550 0.001 0.000 0.337 15 Y C -1.149 174.693 175.900 -0.096 0.000 1.051 15 Y CA -0.926 57.179 58.100 0.009 0.000 1.121 15 Y CB 1.498 39.910 38.460 -0.080 0.000 1.299 15 Y HN 0.489 nan 8.280 nan 0.000 0.498 16 Y N 1.006 121.023 120.300 -0.472 0.000 2.326 16 Y HA 0.676 5.226 4.550 0.001 0.000 0.331 16 Y C -1.555 174.086 175.900 -0.432 0.000 0.962 16 Y CA -1.005 56.670 58.100 -0.708 0.000 1.167 16 Y CB 1.000 38.707 38.460 -1.255 0.000 1.148 16 Y HN 0.373 nan 8.280 nan 0.000 0.463 17 V N 7.185 126.716 119.914 -0.639 0.000 2.417 17 V HA 0.462 4.583 4.120 0.001 0.000 0.291 17 V C -0.659 175.143 176.094 -0.487 0.000 1.024 17 V CA -0.936 61.130 62.300 -0.392 0.000 0.861 17 V CB 1.542 33.188 31.823 -0.296 0.000 0.985 17 V HN 0.676 nan 8.190 nan 0.000 0.436 18 K N 3.244 123.463 120.400 -0.301 0.000 2.507 18 K HA 0.326 4.646 4.320 0.001 0.000 0.251 18 K C -0.762 175.650 176.600 -0.313 0.000 0.943 18 K CA -0.516 55.577 56.287 -0.323 0.000 0.794 18 K CB 1.418 33.752 32.500 -0.277 0.000 1.188 18 K HN 0.734 nan 8.250 nan 0.000 0.428 19 D N 3.619 123.863 120.400 -0.260 0.000 2.701 19 D HA -0.212 4.428 4.640 0.001 0.000 0.235 19 D C -0.291 175.766 176.300 -0.406 0.000 1.155 19 D CA 1.583 55.438 54.000 -0.241 0.000 0.649 19 D CB -0.590 40.119 40.800 -0.153 0.000 1.050 19 D HN 0.918 nan 8.370 nan 0.000 0.425 20 D N -1.667 118.497 120.400 -0.393 0.000 2.946 20 D HA -0.180 4.461 4.640 0.001 0.000 0.202 20 D C -0.257 175.720 176.300 -0.539 0.000 1.068 20 D CA 1.129 54.852 54.000 -0.462 0.000 1.011 20 D CB -0.688 39.825 40.800 -0.477 0.000 1.105 20 D HN 0.602 nan 8.370 nan 0.000 0.425 21 H N 0.287 119.257 119.070 -0.166 0.000 2.529 21 H HA 0.442 4.999 4.556 0.001 0.000 0.348 21 H C 0.605 175.943 175.328 0.017 0.000 1.152 21 H CA -0.272 55.725 56.048 -0.085 0.000 1.202 21 H CB 1.136 30.842 29.762 -0.093 0.000 1.562 21 H HN -0.087 nan 8.280 nan 0.000 0.515 22 K N 1.090 121.580 120.400 0.149 0.000 2.205 22 K HA 0.452 4.773 4.320 0.001 0.000 0.279 22 K C 0.007 176.641 176.600 0.056 0.000 1.027 22 K CA -0.598 55.716 56.287 0.044 0.000 0.932 22 K CB 1.222 33.692 32.500 -0.050 0.000 1.032 22 K HN 0.610 nan 8.250 nan 0.000 0.466 23 A N 2.504 125.143 122.820 -0.302 0.000 2.440 23 A HA 0.361 4.681 4.320 0.001 0.000 0.251 23 A C 0.188 177.461 177.584 -0.518 0.000 1.089 23 A CA -0.553 50.952 52.037 -0.886 0.000 0.779 23 A CB -0.182 17.836 19.000 -1.637 0.000 1.022 23 A HN 0.629 nan 8.150 nan 0.000 0.492 24 I N -0.853 119.559 120.570 -0.263 0.000 2.846 24 I HA 0.857 5.027 4.170 0.001 0.000 0.307 24 I C 0.181 176.237 176.117 -0.101 0.000 1.053 24 I CA -1.169 59.987 61.300 -0.239 0.000 1.050 24 I CB -0.562 37.256 38.000 -0.304 0.000 1.239 24 I HN 1.121 nan 8.210 nan 0.000 0.439 25 Y N -0.434 119.663 120.300 -0.338 0.000 2.892 25 Y HA -0.281 4.270 4.550 0.001 0.000 0.465 25 Y C 0.128 175.848 175.900 -0.301 0.000 1.195 25 Y CA 1.638 59.368 58.100 -0.616 0.000 2.512 25 Y CB -1.151 37.205 38.460 -0.174 0.000 1.230 25 Y HN 0.803 nan 8.280 nan 0.000 0.633 26 W N 2.288 123.694 121.300 0.178 0.000 2.272 26 W HA 0.487 5.147 4.660 0.001 0.000 0.318 26 W C -0.111 176.358 176.519 -0.083 0.000 1.255 26 W CA 0.086 57.540 57.345 0.182 0.000 1.200 26 W CB 0.484 30.038 29.460 0.158 0.000 1.170 26 W HN 0.096 nan 8.180 nan 0.000 0.549 27 H N 2.089 121.417 119.070 0.430 0.000 2.771 27 H HA 0.254 4.811 4.556 0.001 0.000 0.361 27 H C -0.646 174.864 175.328 0.303 0.000 1.108 27 H CA -1.057 55.153 56.048 0.270 0.000 1.201 27 H CB 2.050 31.911 29.762 0.164 0.000 1.681 27 H HN 0.242 nan 8.280 nan 0.000 0.534 28 K N 2.697 123.266 120.400 0.282 0.000 2.264 28 K HA 0.398 4.719 4.320 0.001 0.000 0.277 28 K C -0.467 176.266 176.600 0.221 0.000 1.067 28 K CA -0.432 55.998 56.287 0.239 0.000 0.900 28 K CB 1.156 33.743 32.500 0.144 0.000 1.124 28 K HN 0.177 nan 8.250 nan 0.000 0.469 29 I N 2.035 122.778 120.570 0.289 0.000 2.410 29 I HA 0.020 4.191 4.170 0.001 0.000 0.286 29 I C 0.084 176.356 176.117 0.257 0.000 1.009 29 I CA -0.990 60.426 61.300 0.193 0.000 1.111 29 I CB 0.715 38.732 38.000 0.028 0.000 1.262 29 I HN 0.819 nan 8.210 nan 0.000 0.443 30 D N 4.672 125.178 120.400 0.175 0.000 2.740 30 D HA -0.182 4.458 4.640 0.001 0.000 0.231 30 D C 1.298 177.686 176.300 0.148 0.000 1.194 30 D CA 1.918 56.012 54.000 0.158 0.000 0.673 30 D CB -1.002 39.903 40.800 0.176 0.000 0.995 30 D HN 1.610 nan 8.370 nan 0.000 0.411 31 G N 0.040 108.911 108.800 0.119 0.000 2.184 31 G HA2 -0.346 3.615 3.960 0.001 0.000 0.264 31 G HA3 -0.346 3.615 3.960 0.001 0.000 0.264 31 G C 0.400 175.334 174.900 0.056 0.000 0.975 31 G CA 0.862 46.008 45.100 0.077 0.000 0.642 31 G HN 0.686 nan 8.290 nan 0.000 0.536 32 K N -0.577 119.886 120.400 0.105 0.000 2.444 32 K HA 0.694 5.014 4.320 0.001 0.000 0.252 32 K C -0.839 175.766 176.600 0.009 0.000 0.993 32 K CA -0.663 55.619 56.287 -0.007 0.000 0.847 32 K CB 1.895 34.361 32.500 -0.056 0.000 1.340 32 K HN 0.037 nan 8.250 nan 0.000 0.446 33 T N 1.335 115.773 114.554 -0.193 0.000 2.807 33 T HA 0.523 4.873 4.350 0.001 0.000 0.279 33 T C -1.344 173.254 174.700 -0.171 0.000 0.993 33 T CA -0.561 61.543 62.100 0.008 0.000 0.970 33 T CB 0.338 69.260 68.868 0.090 0.000 0.950 33 T HN 0.293 nan 8.240 nan 0.000 0.441 34 Y N 0.944 121.417 120.300 0.288 0.000 2.602 34 Y HA 0.659 5.210 4.550 0.001 0.000 0.342 34 Y C -0.807 175.053 175.900 -0.067 0.000 1.029 34 Y CA -1.365 56.759 58.100 0.041 0.000 1.080 34 Y CB 1.610 39.936 38.460 -0.222 0.000 1.284 34 Y HN 0.662 nan 8.280 nan 0.000 0.485 35 Y N 0.755 120.694 120.300 -0.602 0.000 2.421 35 Y HA 0.478 5.029 4.550 0.001 0.000 0.339 35 Y C -1.362 174.038 175.900 -0.832 0.000 0.996 35 Y CA -1.490 56.154 58.100 -0.760 0.000 1.046 35 Y CB 0.905 38.671 38.460 -1.157 0.000 1.226 35 Y HN 0.593 nan 8.280 nan 0.000 0.445 36 F N 3.802 123.323 119.950 -0.715 0.000 2.698 36 F HA 0.453 4.981 4.527 0.001 0.000 0.304 36 F C 1.197 176.609 175.800 -0.646 0.000 1.108 36 F CA 0.185 57.884 58.000 -0.502 0.000 1.263 36 F CB 0.589 39.389 39.000 -0.332 0.000 1.013 36 F HN 0.871 nan 8.300 nan 0.000 0.532 37 G N 1.738 109.969 108.800 -0.949 0.000 2.645 37 G HA2 -0.362 3.599 3.960 0.001 0.000 0.246 37 G HA3 -0.362 3.599 3.960 0.001 0.000 0.246 37 G C 0.490 174.867 174.900 -0.871 0.000 1.322 37 G CA 0.329 45.057 45.100 -0.620 0.000 0.898 37 G HN 0.358 nan 8.290 nan 0.000 0.573 38 D N -1.308 118.779 120.400 -0.522 0.000 2.333 38 D HA 0.088 4.729 4.640 0.001 0.000 0.208 38 D C 2.073 178.196 176.300 -0.294 0.000 0.984 38 D CA 2.140 55.830 54.000 -0.516 0.000 0.873 38 D CB -0.302 40.428 40.800 -0.116 0.000 0.935 38 D HN 1.444 nan 8.370 nan 0.000 0.521 39 I N -5.452 115.006 120.570 -0.186 0.000 4.225 39 I HA 0.768 4.939 4.170 0.001 0.000 0.327 39 I C 1.409 177.530 176.117 0.008 0.000 1.422 39 I CA 0.127 61.386 61.300 -0.069 0.000 1.150 39 I CB -0.039 37.956 38.000 -0.008 0.000 1.192 39 I HN 0.311 nan 8.210 nan 0.000 0.440 40 G N 0.460 109.248 108.800 -0.020 0.000 2.255 40 G HA2 -0.174 3.787 3.960 0.001 0.000 0.196 40 G HA3 -0.174 3.787 3.960 0.001 0.000 0.196 40 G C -0.112 174.892 174.900 0.175 0.000 0.998 40 G CA -0.026 45.138 45.100 0.107 0.000 0.656 40 G HN 0.667 nan 8.290 nan 0.000 0.490 41 E N 1.281 121.503 120.200 0.035 0.000 2.220 41 E HA 0.379 4.729 4.350 0.001 0.000 0.272 41 E C 0.809 177.367 176.600 -0.070 0.000 1.099 41 E CA -0.257 56.063 56.400 -0.133 0.000 0.907 41 E CB 0.698 30.338 29.700 -0.100 0.000 1.022 41 E HN 0.466 nan 8.360 nan 0.000 0.428 42 M N 4.494 124.073 119.600 -0.035 0.000 2.252 42 M HA 0.016 4.497 4.480 0.001 0.000 0.348 42 M C -0.231 175.942 176.300 -0.212 0.000 1.334 42 M CA -0.312 54.863 55.300 -0.209 0.000 1.071 42 M CB 0.393 32.914 32.600 -0.132 0.000 1.763 42 M HN 0.357 nan 8.290 nan 0.000 0.452 43 V N 4.986 124.678 119.914 -0.370 0.000 2.863 43 V HA 0.818 4.939 4.120 0.001 0.000 0.307 43 V C -0.375 175.510 176.094 -0.349 0.000 1.061 43 V CA -0.631 61.459 62.300 -0.349 0.000 1.024 43 V CB 1.242 32.789 31.823 -0.460 0.000 1.049 43 V HN 0.797 nan 8.190 nan 0.000 0.471 44 V N 0.152 119.958 119.914 -0.179 0.000 3.130 44 V HA 1.063 5.183 4.120 0.001 0.000 0.310 44 V C 0.600 176.659 176.094 -0.058 0.000 1.158 44 V CA 0.083 62.339 62.300 -0.072 0.000 1.029 44 V CB 0.719 32.576 31.823 0.057 0.000 1.057 44 V HN 2.493 nan 8.190 nan 0.000 0.436 45 G N 0.915 109.610 108.800 -0.175 0.000 2.564 45 G HA2 -0.293 3.668 3.960 0.001 0.000 0.273 45 G HA3 -0.293 3.668 3.960 0.001 0.000 0.273 45 G C -0.520 174.238 174.900 -0.236 0.000 1.242 45 G CA 0.407 45.280 45.100 -0.379 0.000 0.951 45 G HN 1.441 nan 8.290 nan 0.000 0.564 46 W N 1.508 122.854 121.300 0.077 0.000 2.253 46 W HA 0.580 5.240 4.660 0.001 0.000 0.322 46 W C 0.580 177.335 176.519 0.392 0.000 1.342 46 W CA -0.129 57.386 57.345 0.283 0.000 1.218 46 W CB 0.844 30.402 29.460 0.163 0.000 1.205 46 W HN 0.420 nan 8.180 nan 0.000 0.551 47 Q N 3.364 123.697 119.800 0.888 0.000 2.315 47 Q HA 0.141 4.482 4.340 0.001 0.000 0.273 47 Q C -1.731 174.540 176.000 0.452 0.000 1.053 47 Q CA -1.199 54.947 55.803 0.572 0.000 0.817 47 Q CB 2.315 31.273 28.738 0.365 0.000 1.326 47 Q HN 0.501 nan 8.270 nan 0.000 0.423 48 Y N 3.590 123.737 120.300 -0.255 0.000 2.504 48 Y HA 0.503 5.053 4.550 0.001 0.000 0.339 48 Y C -1.225 174.533 175.900 -0.237 0.000 0.974 48 Y CA -0.333 57.357 58.100 -0.684 0.000 1.232 48 Y CB 0.270 37.939 38.460 -1.318 0.000 1.108 48 Y HN 0.506 nan 8.280 nan 0.000 0.509 49 L N 3.782 124.865 121.223 -0.234 0.000 2.333 49 L HA 0.496 4.836 4.340 0.001 0.000 0.263 49 L C -0.231 176.624 176.870 -0.025 0.000 1.014 49 L CA -1.424 53.326 54.840 -0.150 0.000 0.820 49 L CB 2.169 44.072 42.059 -0.259 0.000 1.352 49 L HN 0.401 nan 8.230 nan 0.000 0.421 50 E N 1.143 121.367 120.200 0.040 0.000 2.452 50 E HA 0.071 4.422 4.350 0.001 0.000 0.261 50 E C -0.144 176.625 176.600 0.281 0.000 0.987 50 E CA -0.261 56.209 56.400 0.117 0.000 0.926 50 E CB 0.869 30.637 29.700 0.114 0.000 0.934 50 E HN 0.376 nan 8.360 nan 0.000 0.452 51 I N 0.574 121.236 120.570 0.153 0.000 2.648 51 I HA 0.200 4.370 4.170 0.001 0.000 0.284 51 I C -1.911 174.113 176.117 -0.155 0.000 1.153 51 I CA -1.807 59.533 61.300 0.066 0.000 1.426 51 I CB -0.461 37.569 38.000 0.050 0.000 1.381 51 I HN 0.462 nan 8.210 nan 0.000 0.571 52 P HA 0.586 nan 4.420 nan 0.000 0.278 52 P C 0.846 177.908 177.300 -0.396 0.000 1.266 52 P CA 0.772 63.348 63.100 -0.873 0.000 0.807 52 P CB 1.310 31.991 31.700 -1.700 0.000 1.094 53 G N -0.316 108.321 108.800 -0.272 0.000 2.253 53 G HA2 -0.254 3.706 3.960 0.001 0.000 0.209 53 G HA3 -0.254 3.706 3.960 0.001 0.000 0.209 53 G C 0.934 175.774 174.900 -0.100 0.000 0.997 53 G CA 0.519 45.519 45.100 -0.167 0.000 0.640 53 G HN 0.711 nan 8.290 nan 0.000 0.496 54 T N -1.548 112.969 114.554 -0.061 0.000 3.023 54 T HA 0.397 4.748 4.350 0.001 0.000 0.266 54 T C 2.578 177.177 174.700 -0.168 0.000 1.093 54 T CA 2.207 64.296 62.100 -0.019 0.000 1.129 54 T CB 0.116 69.085 68.868 0.169 0.000 0.899 54 T HN 2.266 nan 8.240 nan 0.000 0.491 55 G N 0.235 108.933 108.800 -0.171 0.000 2.254 55 G HA2 -0.282 3.678 3.960 0.001 0.000 0.225 55 G HA3 -0.282 3.678 3.960 0.001 0.000 0.225 55 G C 0.691 175.422 174.900 -0.282 0.000 1.003 55 G CA 0.185 45.124 45.100 -0.268 0.000 0.622 55 G HN 0.568 nan 8.290 nan 0.000 0.507 56 Y N 0.569 120.853 120.300 -0.027 0.000 2.516 56 Y HA 0.297 4.848 4.550 0.001 0.000 0.291 56 Y C 2.322 178.179 175.900 -0.071 0.000 1.131 56 Y CA 1.063 59.139 58.100 -0.040 0.000 1.281 56 Y CB 0.368 38.801 38.460 -0.046 0.000 1.013 56 Y HN 0.083 nan 8.280 nan 0.000 0.554 57 R N 0.707 121.250 120.500 0.071 0.000 2.698 57 R HA 0.240 4.581 4.340 0.001 0.000 0.422 57 R C -1.462 174.956 176.300 0.196 0.000 1.073 57 R CA -0.009 56.114 56.100 0.039 0.000 1.054 57 R CB 0.136 30.471 30.300 0.059 0.000 1.373 57 R HN 0.319 nan 8.270 nan 0.000 0.593 58 D N -0.171 120.263 120.400 0.057 0.000 2.857 58 D HA 0.268 4.909 4.640 0.001 0.000 0.227 58 D C -0.239 175.969 176.300 -0.154 0.000 1.192 58 D CA -0.640 53.347 54.000 -0.022 0.000 0.857 58 D CB 1.085 41.865 40.800 -0.033 0.000 1.645 58 D HN -0.119 nan 8.370 nan 0.000 0.482 59 N N 0.640 119.108 118.700 -0.388 0.000 2.708 59 N HA -0.194 4.547 4.740 0.001 0.000 0.249 59 N C -0.904 174.541 175.510 -0.108 0.000 1.097 59 N CA 0.713 53.580 53.050 -0.305 0.000 0.710 59 N CB -1.147 37.318 38.487 -0.037 0.000 1.032 59 N HN 0.473 nan 8.380 nan 0.000 0.551 60 L N -0.224 120.872 121.223 -0.212 0.000 2.334 60 L HA 0.631 4.971 4.340 0.001 0.000 0.275 60 L C 0.234 177.048 176.870 -0.094 0.000 1.036 60 L CA -0.637 54.220 54.840 0.029 0.000 0.807 60 L CB 0.787 42.909 42.059 0.106 0.000 1.231 60 L HN -0.141 nan 8.230 nan 0.000 0.438 61 F N -0.580 119.444 119.950 0.123 0.000 2.611 61 F HA 0.233 4.761 4.527 0.001 0.000 0.324 61 F C 0.861 176.664 175.800 0.006 0.000 1.061 61 F CA -0.777 57.254 58.000 0.052 0.000 0.954 61 F CB 1.213 40.217 39.000 0.007 0.000 1.301 61 F HN 0.559 nan 8.300 nan 0.000 0.482 62 D N -0.763 119.740 120.400 0.171 0.000 2.378 62 D HA -0.131 4.509 4.640 0.001 0.000 0.227 62 D C 0.787 177.116 176.300 0.049 0.000 1.012 62 D CA 0.670 54.717 54.000 0.079 0.000 0.905 62 D CB -0.628 40.198 40.800 0.045 0.000 0.895 62 D HN 0.538 nan 8.370 nan 0.000 0.532 63 N N 0.116 118.810 118.700 -0.010 0.000 2.336 63 N HA -0.085 4.655 4.740 0.001 0.000 0.189 63 N C -0.129 175.332 175.510 -0.082 0.000 1.113 63 N CA -0.046 52.930 53.050 -0.122 0.000 0.858 63 N CB 0.100 38.288 38.487 -0.497 0.000 0.970 63 N HN 0.274 nan 8.380 nan 0.000 0.471 64 Q N 0.861 120.659 119.800 -0.003 0.000 2.306 64 Q HA 0.508 4.848 4.340 0.001 0.000 0.265 64 Q C -2.544 173.487 176.000 0.051 0.000 1.022 64 Q CA -2.006 53.812 55.803 0.025 0.000 0.853 64 Q CB 1.389 30.168 28.738 0.068 0.000 1.327 64 Q HN 0.116 nan 8.270 nan 0.000 0.449 65 P HA 0.023 nan 4.420 nan 0.000 0.268 65 P C -1.107 176.241 177.300 0.080 0.000 1.204 65 P CA -0.096 63.037 63.100 0.056 0.000 0.768 65 P CB 0.490 32.217 31.700 0.046 0.000 0.842 66 V N 4.177 124.145 119.914 0.090 0.000 2.333 66 V HA 0.179 4.299 4.120 0.001 0.000 0.274 66 V C 0.433 176.571 176.094 0.073 0.000 1.028 66 V CA -0.688 61.674 62.300 0.104 0.000 0.851 66 V CB 0.626 32.542 31.823 0.155 0.000 1.000 66 V HN 0.488 nan 8.190 nan 0.000 0.456 67 N N 3.299 122.047 118.700 0.080 0.000 2.453 67 N HA 0.132 4.872 4.740 0.001 0.000 0.253 67 N C 0.181 175.691 175.510 -0.000 0.000 1.252 67 N CA -0.056 53.031 53.050 0.060 0.000 0.917 67 N CB 0.540 39.109 38.487 0.137 0.000 1.117 67 N HN 0.642 nan 8.380 nan 0.000 0.442 68 E N 0.280 120.463 120.200 -0.029 0.000 2.344 68 E HA 0.357 4.707 4.350 0.001 0.000 0.270 68 E C -0.565 175.955 176.600 -0.133 0.000 1.021 68 E CA 0.033 56.397 56.400 -0.059 0.000 0.887 68 E CB 0.951 30.624 29.700 -0.046 0.000 0.997 68 E HN 0.167 nan 8.360 nan 0.000 0.429 69 I N 0.921 121.410 120.570 -0.135 0.000 2.828 69 I HA 0.464 4.635 4.170 0.001 0.000 0.295 69 I C -0.972 175.070 176.117 -0.125 0.000 1.459 69 I CA -0.504 60.675 61.300 -0.202 0.000 1.015 69 I CB 2.173 39.996 38.000 -0.296 0.000 1.345 69 I HN 0.667 nan 8.210 nan 0.000 0.449 70 G N 5.576 114.303 108.800 -0.122 0.000 2.522 70 G HA2 0.684 4.645 3.960 0.001 0.000 0.318 70 G HA3 0.684 4.645 3.960 0.001 0.000 0.318 70 G C -1.216 173.646 174.900 -0.063 0.000 1.192 70 G CA -0.245 44.809 45.100 -0.076 0.000 0.988 70 G HN 0.698 nan 8.290 nan 0.000 0.480 71 L N 1.583 122.778 121.223 -0.046 0.000 2.386 71 L HA 0.433 4.774 4.340 0.001 0.000 0.271 71 L C 0.341 177.191 176.870 -0.033 0.000 0.993 71 L CA -0.908 53.915 54.840 -0.028 0.000 0.819 71 L CB 2.640 44.695 42.059 -0.007 0.000 1.294 71 L HN 0.511 nan 8.230 nan 0.000 0.414 72 Q N 1.852 121.634 119.800 -0.029 0.000 2.428 72 Q HA 0.082 4.423 4.340 0.001 0.000 0.276 72 Q C -0.752 175.197 176.000 -0.086 0.000 1.059 72 Q CA 0.314 56.091 55.803 -0.044 0.000 0.923 72 Q CB 0.863 29.585 28.738 -0.026 0.000 1.283 72 Q HN 0.502 nan 8.270 nan 0.000 0.447 73 E N 2.261 122.343 120.200 -0.197 0.000 2.204 73 E HA 0.395 4.746 4.350 0.001 0.000 0.276 73 E C -1.053 175.247 176.600 -0.500 0.000 0.974 73 E CA -0.523 55.587 56.400 -0.484 0.000 0.815 73 E CB 1.654 30.764 29.700 -0.985 0.000 1.119 73 E HN 0.362 nan 8.360 nan 0.000 0.393 74 K N 1.374 121.522 120.400 -0.420 0.000 2.480 74 K HA 0.350 4.670 4.320 0.001 0.000 0.258 74 K C -1.282 175.151 176.600 -0.279 0.000 0.990 74 K CA -0.903 55.223 56.287 -0.268 0.000 0.857 74 K CB 1.508 33.868 32.500 -0.233 0.000 1.384 74 K HN 0.388 nan 8.250 nan 0.000 0.446 75 W N 1.268 122.555 121.300 -0.021 0.000 2.287 75 W HA 0.268 4.929 4.660 0.001 0.000 0.313 75 W C -0.389 176.029 176.519 -0.169 0.000 1.267 75 W CA 0.064 57.470 57.345 0.101 0.000 1.201 75 W CB 0.413 29.925 29.460 0.086 0.000 1.196 75 W HN 0.380 nan 8.180 nan 0.000 0.536 76 Y N 1.737 122.445 120.300 0.679 0.000 2.545 76 Y HA 0.375 4.925 4.550 0.001 0.000 0.348 76 Y C -1.003 175.101 175.900 0.341 0.000 1.002 76 Y CA -1.556 56.801 58.100 0.428 0.000 1.039 76 Y CB 1.553 40.152 38.460 0.231 0.000 1.271 76 Y HN 0.257 nan 8.280 nan 0.000 0.467 77 Y N 2.169 122.457 120.300 -0.021 0.000 2.341 77 Y HA 0.622 5.173 4.550 0.001 0.000 0.338 77 Y C -1.801 173.846 175.900 -0.422 0.000 0.965 77 Y CA -1.604 56.264 58.100 -0.388 0.000 1.108 77 Y CB 0.692 38.694 38.460 -0.763 0.000 1.180 77 Y HN 0.464 nan 8.280 nan 0.000 0.458 78 F N 3.412 122.971 119.950 -0.651 0.000 2.480 78 F HA 0.631 5.158 4.527 0.001 0.000 0.329 78 F C 0.960 176.392 175.800 -0.613 0.000 1.091 78 F CA -0.758 56.972 58.000 -0.450 0.000 0.972 78 F CB 1.494 40.321 39.000 -0.288 0.000 1.150 78 F HN 0.650 nan 8.300 nan 0.000 0.467 79 G N 0.977 109.692 108.800 -0.142 0.000 2.716 79 G HA2 0.075 4.036 3.960 0.001 0.000 0.251 79 G HA3 0.075 4.036 3.960 0.001 0.000 0.251 79 G C 0.487 175.366 174.900 -0.035 0.000 1.224 79 G CA -0.386 44.666 45.100 -0.080 0.000 0.891 79 G HN 0.593 nan 8.290 nan 0.000 0.561 80 Q N -0.085 119.717 119.800 0.004 0.000 2.436 80 Q HA -0.067 4.273 4.340 0.001 0.000 0.209 80 Q C 1.577 177.666 176.000 0.149 0.000 0.965 80 Q CA 1.128 56.959 55.803 0.046 0.000 0.910 80 Q CB 0.101 28.838 28.738 -0.001 0.000 0.980 80 Q HN 0.805 nan 8.270 nan 0.000 0.491 81 D N -1.472 118.989 120.400 0.101 0.000 2.328 81 D HA 0.077 4.717 4.640 0.001 0.000 0.226 81 D C 1.141 177.491 176.300 0.082 0.000 1.066 81 D CA 0.648 54.703 54.000 0.091 0.000 0.861 81 D CB -0.005 40.812 40.800 0.028 0.000 0.912 81 D HN 0.208 nan 8.370 nan 0.000 0.521 82 G N -0.216 108.640 108.800 0.093 0.000 2.199 82 G HA2 -0.213 3.747 3.960 0.001 0.000 0.254 82 G HA3 -0.213 3.747 3.960 0.001 0.000 0.254 82 G C 0.518 175.439 174.900 0.034 0.000 0.982 82 G CA 0.158 45.311 45.100 0.089 0.000 0.632 82 G HN 0.857 nan 8.290 nan 0.000 0.529 83 A N 0.313 123.066 122.820 -0.112 0.000 2.409 83 A HA 0.689 5.010 4.320 0.001 0.000 0.262 83 A C 0.472 177.955 177.584 -0.169 0.000 1.113 83 A CA 0.062 51.877 52.037 -0.369 0.000 0.790 83 A CB 0.693 19.516 19.000 -0.295 0.000 1.046 83 A HN 1.546 nan 8.150 nan 0.000 0.496 84 L N 2.860 123.945 121.223 -0.231 0.000 2.453 84 L HA 0.272 4.612 4.340 0.001 0.000 0.272 84 L C -0.022 176.623 176.870 -0.375 0.000 1.182 84 L CA -0.142 54.434 54.840 -0.440 0.000 0.858 84 L CB 0.541 42.383 42.059 -0.362 0.000 1.120 84 L HN 0.630 nan 8.230 nan 0.000 0.474 85 L N 5.429 126.434 121.223 -0.364 0.000 2.407 85 L HA 0.221 4.562 4.340 0.001 0.000 0.282 85 L C 0.220 176.823 176.870 -0.445 0.000 1.110 85 L CA 0.616 55.261 54.840 -0.326 0.000 0.863 85 L CB -0.020 41.903 42.059 -0.226 0.000 1.207 85 L HN 0.699 nan 8.230 nan 0.000 0.454 86 E N 3.829 123.698 120.200 -0.551 0.000 2.325 86 E HA 0.072 4.423 4.350 0.001 0.000 0.295 86 E C -0.527 175.771 176.600 -0.503 0.000 1.461 86 E CA -0.265 55.566 56.400 -0.947 0.000 1.698 86 E CB 0.212 29.191 29.700 -1.201 0.000 1.496 86 E HN 0.532 nan 8.360 nan 0.000 0.474 87 Q N 1.013 120.574 119.800 -0.399 0.000 2.259 87 Q HA 0.119 4.460 4.340 0.001 0.000 0.249 87 Q C 0.573 176.571 176.000 -0.003 0.000 0.914 87 Q CA 0.036 55.630 55.803 -0.347 0.000 0.904 87 Q CB 1.124 29.345 28.738 -0.861 0.000 1.213 87 Q HN 0.259 nan 8.270 nan 0.000 0.428 88 T N -0.429 114.188 114.554 0.104 0.000 3.111 88 T HA 0.264 4.614 4.350 0.001 0.000 0.284 88 T C 0.048 174.866 174.700 0.195 0.000 0.983 88 T CA 0.025 62.243 62.100 0.197 0.000 0.900 88 T CB 0.298 69.260 68.868 0.158 0.000 1.132 88 T HN 0.514 nan 8.240 nan 0.000 0.531 89 D N 2.011 122.525 120.400 0.190 0.000 3.028 89 D HA 0.310 4.951 4.640 0.001 0.000 0.205 89 D C -0.163 176.299 176.300 0.269 0.000 1.489 89 D CA 0.459 54.574 54.000 0.193 0.000 1.452 89 D CB 0.955 41.818 40.800 0.106 0.000 1.052 89 D HN 0.557 nan 8.370 nan 0.000 0.221 90 K N -0.569 119.931 120.400 0.166 0.000 2.607 90 K HA 0.594 4.914 4.320 0.001 0.000 0.287 90 K C -1.605 175.018 176.600 0.039 0.000 0.996 90 K CA -0.874 55.471 56.287 0.095 0.000 0.876 90 K CB 2.173 34.563 32.500 -0.183 0.000 1.496 90 K HN 0.132 nan 8.250 nan 0.000 0.415 91 Q N 1.138 120.965 119.800 0.044 0.000 2.468 91 Q HA 0.264 4.604 4.340 0.001 0.000 0.263 91 Q C -1.857 174.147 176.000 0.007 0.000 0.979 91 Q CA -0.861 54.941 55.803 -0.002 0.000 0.932 91 Q CB 2.602 31.315 28.738 -0.042 0.000 1.462 91 Q HN 0.509 nan 8.270 nan 0.000 0.403 92 V N 4.897 124.781 119.914 -0.050 0.000 2.508 92 V HA 0.408 4.528 4.120 0.001 0.000 0.281 92 V C -0.073 176.006 176.094 -0.025 0.000 1.041 92 V CA 0.236 62.513 62.300 -0.039 0.000 1.016 92 V CB 0.363 32.148 31.823 -0.064 0.000 0.984 92 V HN 0.622 nan 8.190 nan 0.000 0.478 93 L N 3.535 124.791 121.223 0.056 0.000 2.409 93 L HA 0.501 4.842 4.340 0.001 0.000 0.255 93 L C 0.053 177.004 176.870 0.135 0.000 1.027 93 L CA -1.047 53.779 54.840 -0.024 0.000 0.834 93 L CB 2.385 44.316 42.059 -0.212 0.000 1.426 93 L HN 0.754 nan 8.230 nan 0.000 0.411 94 E N 1.042 121.307 120.200 0.108 0.000 2.502 94 E HA 0.256 4.607 4.350 0.001 0.000 0.261 94 E C -0.245 176.600 176.600 0.409 0.000 0.974 94 E CA -0.361 56.177 56.400 0.230 0.000 0.936 94 E CB 0.626 30.479 29.700 0.255 0.000 0.926 94 E HN 0.541 nan 8.360 nan 0.000 0.459 95 A N 4.016 126.993 122.820 0.262 0.000 2.477 95 A HA 0.083 4.403 4.320 0.001 0.000 0.246 95 A C 0.175 177.772 177.584 0.022 0.000 1.078 95 A CA -0.473 51.675 52.037 0.186 0.000 0.770 95 A CB 0.137 19.166 19.000 0.047 0.000 1.011 95 A HN 0.685 nan 8.150 nan 0.000 0.494 96 K N 1.811 121.949 120.400 -0.436 0.000 2.339 96 K HA 0.434 4.755 4.320 0.001 0.000 0.286 96 K C 0.053 176.395 176.600 -0.430 0.000 1.050 96 K CA 0.102 55.914 56.287 -0.790 0.000 0.956 96 K CB 0.371 31.753 32.500 -1.864 0.000 0.990 96 K HN 0.706 nan 8.250 nan 0.000 0.475 97 T N -1.692 112.723 114.554 -0.233 0.000 2.773 97 T HA 0.179 4.530 4.350 0.001 0.000 0.278 97 T C 1.125 175.760 174.700 -0.109 0.000 1.011 97 T CA -0.398 61.614 62.100 -0.148 0.000 1.014 97 T CB 1.142 69.974 68.868 -0.060 0.000 1.293 97 T HN 0.524 nan 8.240 nan 0.000 0.554 98 S N -0.779 114.879 115.700 -0.071 0.000 2.507 98 S HA 0.001 4.472 4.470 0.001 0.000 0.235 98 S C 0.982 175.570 174.600 -0.020 0.000 0.988 98 S CA 0.681 58.856 58.200 -0.043 0.000 0.944 98 S CB -0.625 62.552 63.200 -0.037 0.000 0.762 98 S HN 0.775 nan 8.310 nan 0.000 0.526 99 E N 1.077 121.271 120.200 -0.010 0.000 2.562 99 E HA 0.103 4.454 4.350 0.001 0.000 0.214 99 E C 0.204 176.795 176.600 -0.014 0.000 0.979 99 E CA 0.084 56.487 56.400 0.005 0.000 1.002 99 E CB 0.204 29.926 29.700 0.037 0.000 1.048 99 E HN 0.723 nan 8.360 nan 0.000 0.488 100 N N 0.691 119.377 118.700 -0.023 0.000 2.291 100 N HA -0.023 4.718 4.740 0.001 0.000 0.244 100 N C -0.249 175.200 175.510 -0.102 0.000 1.216 100 N CA -0.096 52.892 53.050 -0.103 0.000 0.879 100 N CB 0.349 38.976 38.487 0.233 0.000 1.167 100 N HN -0.056 nan 8.380 nan 0.000 0.515 101 T N -5.075 109.457 114.554 -0.038 0.000 2.924 101 T HA 0.620 4.971 4.350 0.001 0.000 0.291 101 T C 0.908 175.638 174.700 0.049 0.000 1.045 101 T CA -0.020 62.154 62.100 0.125 0.000 1.015 101 T CB 1.571 70.629 68.868 0.316 0.000 1.103 101 T HN 0.402 nan 8.240 nan 0.000 0.496 102 G N 1.155 110.019 108.800 0.107 0.000 2.155 102 G HA2 -0.211 3.750 3.960 0.001 0.000 0.257 102 G HA3 -0.211 3.750 3.960 0.001 0.000 0.257 102 G C 0.104 174.982 174.900 -0.036 0.000 0.983 102 G CA 0.179 45.304 45.100 0.042 0.000 0.676 102 G HN 0.827 nan 8.290 nan 0.000 0.528 103 K N 0.323 120.655 120.400 -0.114 0.000 2.185 103 K HA 0.593 4.913 4.320 0.001 0.000 0.271 103 K C 0.823 177.379 176.600 -0.074 0.000 1.013 103 K CA 0.034 56.232 56.287 -0.148 0.000 0.943 103 K CB 1.958 34.223 32.500 -0.392 0.000 0.998 103 K HN 0.813 nan 8.250 nan 0.000 0.468 104 V N -0.577 119.317 119.914 -0.034 0.000 2.994 104 V HA 0.365 4.485 4.120 0.001 0.000 0.318 104 V C -0.251 175.867 176.094 0.040 0.000 1.085 104 V CA -1.221 61.069 62.300 -0.017 0.000 0.998 104 V CB 1.144 32.951 31.823 -0.027 0.000 1.063 104 V HN 0.666 nan 8.190 nan 0.000 0.447 105 Y N 2.201 122.459 120.300 -0.070 0.000 2.717 105 Y HA 0.427 4.977 4.550 0.001 0.000 0.330 105 Y C 1.418 177.295 175.900 -0.039 0.000 1.217 105 Y CA 2.040 60.112 58.100 -0.047 0.000 1.506 105 Y CB 0.487 38.904 38.460 -0.070 0.000 1.268 105 Y HN 1.438 nan 8.280 nan 0.000 0.561 106 G N 3.577 112.155 108.800 -0.371 0.000 2.254 106 G HA2 -0.262 3.698 3.960 0.001 0.000 0.225 106 G HA3 -0.262 3.698 3.960 0.001 0.000 0.225 106 G C 0.119 174.958 174.900 -0.101 0.000 1.003 106 G CA 0.044 45.029 45.100 -0.192 0.000 0.622 106 G HN 0.612 nan 8.290 nan 0.000 0.507 107 E N 1.108 121.281 120.200 -0.044 0.000 2.331 107 E HA 0.463 4.814 4.350 0.001 0.000 0.272 107 E C -0.069 176.573 176.600 0.071 0.000 1.036 107 E CA -0.423 55.995 56.400 0.029 0.000 0.864 107 E CB 0.426 30.162 29.700 0.060 0.000 1.035 107 E HN 0.228 nan 8.360 nan 0.000 0.408 108 Q N 2.456 122.297 119.800 0.068 0.000 2.241 108 Q HA 0.335 4.676 4.340 0.001 0.000 0.254 108 Q C -1.000 175.107 176.000 0.177 0.000 0.917 108 Q CA -0.441 55.387 55.803 0.041 0.000 0.919 108 Q CB 1.242 29.974 28.738 -0.010 0.000 1.237 108 Q HN 0.523 nan 8.270 nan 0.000 0.434 109 Y N -1.622 118.665 120.300 -0.021 0.000 2.604 109 Y HA 0.663 5.213 4.550 0.001 0.000 0.331 109 Y C -2.893 173.012 175.900 0.008 0.000 1.158 109 Y CA -2.499 55.601 58.100 0.000 0.000 1.056 109 Y CB 0.259 38.728 38.460 0.015 0.000 1.330 109 Y HN 0.348 nan 8.280 nan 0.000 0.457 110 P HA 0.302 nan 4.420 nan 0.000 0.281 110 P C -1.083 176.256 177.300 0.066 0.000 1.252 110 P CA -0.250 62.867 63.100 0.029 0.000 0.778 110 P CB 0.920 32.659 31.700 0.065 0.000 0.895 111 L N 1.982 123.193 121.223 -0.021 0.000 2.380 111 L HA 0.123 4.463 4.340 0.001 0.000 0.273 111 L C 0.650 177.569 176.870 0.083 0.000 1.138 111 L CA 0.558 55.426 54.840 0.047 0.000 0.832 111 L CB 0.026 42.082 42.059 -0.005 0.000 1.124 111 L HN 0.362 nan 8.230 nan 0.000 0.454 112 S N 2.593 118.371 115.700 0.131 0.000 2.525 112 S HA 0.125 4.596 4.470 0.001 0.000 0.285 112 S C 1.341 175.978 174.600 0.062 0.000 1.283 112 S CA 0.012 58.271 58.200 0.099 0.000 1.072 112 S CB 0.964 64.235 63.200 0.119 0.000 0.867 112 S HN 0.770 nan 8.310 nan 0.000 0.492 113 A N 2.857 125.700 122.820 0.038 0.000 1.972 113 A HA -0.085 4.236 4.320 0.001 0.000 0.219 113 A C 1.041 178.635 177.584 0.017 0.000 1.169 113 A CA 0.940 52.989 52.037 0.021 0.000 0.635 113 A CB -0.190 18.817 19.000 0.011 0.000 0.810 113 A HN 0.787 nan 8.150 nan 0.000 0.446 114 E N 0.253 120.465 120.200 0.020 0.000 2.289 114 E HA 0.330 4.680 4.350 0.001 0.000 0.278 114 E C -0.960 175.655 176.600 0.026 0.000 1.032 114 E CA -0.274 56.131 56.400 0.009 0.000 0.854 114 E CB 0.447 30.145 29.700 -0.003 0.000 1.046 114 E HN 0.127 nan 8.360 nan 0.000 0.409 115 K N 2.614 123.018 120.400 0.007 0.000 2.203 115 K HA 0.472 4.792 4.320 0.001 0.000 0.251 115 K C -0.813 175.767 176.600 -0.032 0.000 0.944 115 K CA -0.454 55.842 56.287 0.016 0.000 0.829 115 K CB 1.589 34.088 32.500 -0.001 0.000 1.125 115 K HN 0.366 nan 8.250 nan 0.000 0.430 116 R N 0.244 120.719 120.500 -0.042 0.000 2.808 116 R HA 0.466 4.807 4.340 0.001 0.000 0.272 116 R C -0.872 175.267 176.300 -0.270 0.000 0.995 116 R CA -0.950 55.020 56.100 -0.217 0.000 0.917 116 R CB 1.916 31.965 30.300 -0.419 0.000 1.217 116 R HN 0.443 nan 8.270 nan 0.000 0.471 117 T N 2.225 116.563 114.554 -0.359 0.000 2.752 117 T HA 0.219 4.570 4.350 0.001 0.000 0.295 117 T C -0.858 173.461 174.700 -0.634 0.000 0.923 117 T CA 0.313 62.166 62.100 -0.412 0.000 1.112 117 T CB -0.104 68.505 68.868 -0.430 0.000 0.884 117 T HN 0.216 nan 8.240 nan 0.000 0.525 118 Y N 2.057 122.171 120.300 -0.309 0.000 2.387 118 Y HA 0.475 5.025 4.550 0.001 0.000 0.336 118 Y C -0.148 175.472 175.900 -0.466 0.000 1.067 118 Y CA -1.008 56.901 58.100 -0.319 0.000 1.114 118 Y CB 1.103 39.474 38.460 -0.149 0.000 1.208 118 Y HN 0.555 nan 8.280 nan 0.000 0.458 119 Y N 2.095 122.329 120.300 -0.109 0.000 2.387 119 Y HA 0.550 5.101 4.550 0.001 0.000 0.330 119 Y C -0.830 174.915 175.900 -0.258 0.000 1.133 119 Y CA -1.005 57.062 58.100 -0.055 0.000 1.152 119 Y CB 1.029 39.456 38.460 -0.056 0.000 1.215 119 Y HN 0.379 nan 8.280 nan 0.000 0.466 120 F N 0.802 120.878 119.950 0.210 0.000 2.577 120 F HA 0.345 4.872 4.527 0.001 0.000 0.318 120 F C -0.201 175.669 175.800 0.116 0.000 1.065 120 F CA -1.198 56.891 58.000 0.149 0.000 0.929 120 F CB 1.482 40.562 39.000 0.134 0.000 1.237 120 F HN 0.525 nan 8.300 nan 0.000 0.468 121 D N -0.595 119.951 120.400 0.243 0.000 2.506 121 D HA 0.170 4.811 4.640 0.001 0.000 0.272 121 D C 0.228 176.586 176.300 0.095 0.000 1.214 121 D CA -0.520 53.557 54.000 0.128 0.000 1.067 121 D CB 0.422 41.256 40.800 0.058 0.000 1.117 121 D HN 0.274 nan 8.370 nan 0.000 0.578 122 N N -0.473 118.231 118.700 0.007 0.000 2.571 122 N HA -0.042 4.698 4.740 0.001 0.000 0.189 122 N C -0.119 175.206 175.510 -0.309 0.000 1.154 122 N CA 0.270 53.275 53.050 -0.076 0.000 0.907 122 N CB -0.279 38.175 38.487 -0.054 0.000 0.977 122 N HN 0.378 nan 8.380 nan 0.000 0.449 123 N N 0.039 118.558 118.700 -0.302 0.000 2.235 123 N HA 0.080 4.821 4.740 0.001 0.000 0.231 123 N C -0.367 174.920 175.510 -0.373 0.000 1.177 123 N CA -0.211 52.528 53.050 -0.518 0.000 0.874 123 N CB 0.365 38.713 38.487 -0.232 0.000 1.097 123 N HN 0.258 nan 8.380 nan 0.000 0.518 124 Y N -1.483 118.900 120.300 0.138 0.000 4.929 124 Y HA -0.308 4.243 4.550 0.001 0.000 0.252 124 Y C 0.664 176.783 175.900 0.364 0.000 0.950 124 Y CA 0.111 58.325 58.100 0.190 0.000 1.935 124 Y CB -2.017 36.491 38.460 0.080 0.000 1.440 124 Y HN 0.154 nan 8.280 nan 0.000 0.567 125 A N 0.460 123.463 122.820 0.306 0.000 2.286 125 A HA 0.644 4.964 4.320 0.001 0.000 0.286 125 A C 0.322 177.958 177.584 0.087 0.000 1.097 125 A CA -0.247 51.752 52.037 -0.064 0.000 0.821 125 A CB 0.564 19.397 19.000 -0.278 0.000 1.076 125 A HN 0.188 nan 8.150 nan 0.000 0.490 126 V N 2.296 122.159 119.914 -0.084 0.000 2.585 126 V HA 0.033 4.154 4.120 0.001 0.000 0.296 126 V C 0.918 176.947 176.094 -0.109 0.000 1.035 126 V CA 0.235 62.378 62.300 -0.262 0.000 1.084 126 V CB 0.448 32.188 31.823 -0.138 0.000 0.953 126 V HN 0.895 nan 8.190 nan 0.000 0.483 127 K N 3.360 123.699 120.400 -0.101 0.000 2.237 127 K HA 0.399 4.719 4.320 0.001 0.000 0.270 127 K C 0.225 176.783 176.600 -0.070 0.000 1.015 127 K CA -0.248 56.020 56.287 -0.032 0.000 0.949 127 K CB 0.842 33.358 32.500 0.028 0.000 0.976 127 K HN 0.960 nan 8.250 nan 0.000 0.472 128 T N -0.254 114.243 114.554 -0.095 0.000 2.907 128 T HA 0.754 5.104 4.350 0.001 0.000 0.290 128 T C 0.392 174.933 174.700 -0.265 0.000 1.066 128 T CA -0.112 61.872 62.100 -0.195 0.000 1.012 128 T CB 1.583 70.358 68.868 -0.156 0.000 1.184 128 T HN 0.900 nan 8.240 nan 0.000 0.522 129 G N -0.082 108.392 108.800 -0.542 0.000 2.584 129 G HA2 -0.146 3.815 3.960 0.001 0.000 0.229 129 G HA3 -0.146 3.815 3.960 0.001 0.000 0.229 129 G C -0.886 173.709 174.900 -0.508 0.000 1.320 129 G CA -0.425 44.304 45.100 -0.620 0.000 0.891 129 G HN 0.967 nan 8.290 nan 0.000 0.573 130 W N 0.323 121.604 121.300 -0.032 0.000 2.238 130 W HA 0.494 5.155 4.660 0.001 0.000 0.321 130 W C 1.043 177.709 176.519 0.245 0.000 1.293 130 W CA 0.287 57.720 57.345 0.147 0.000 1.204 130 W CB 0.923 30.415 29.460 0.053 0.000 1.167 130 W HN 0.806 nan 8.180 nan 0.000 0.553 131 I N 0.646 121.556 120.570 0.567 0.000 2.730 131 I HA 0.531 4.701 4.170 0.001 0.000 0.298 131 I C -1.708 174.562 176.117 0.254 0.000 1.089 131 I CA -1.654 59.827 61.300 0.302 0.000 1.041 131 I CB 1.277 39.189 38.000 -0.147 0.000 1.235 131 I HN 0.427 nan 8.210 nan 0.000 0.423 132 Y N 2.350 122.462 120.300 -0.314 0.000 2.328 132 Y HA 0.753 5.303 4.550 0.001 0.000 0.337 132 Y C -0.139 175.580 175.900 -0.302 0.000 0.966 132 Y CA -0.405 57.279 58.100 -0.693 0.000 1.136 132 Y CB 1.197 38.918 38.460 -1.232 0.000 1.170 132 Y HN 0.805 nan 8.280 nan 0.000 0.470 133 E N 4.694 124.578 120.200 -0.526 0.000 2.260 133 E HA 0.145 4.495 4.350 0.001 0.000 0.266 133 E C -0.990 175.394 176.600 -0.359 0.000 0.887 133 E CA -0.537 55.672 56.400 -0.319 0.000 0.777 133 E CB 1.562 31.133 29.700 -0.216 0.000 1.205 133 E HN 0.751 nan 8.360 nan 0.000 0.414 134 D N 2.387 122.608 120.400 -0.298 0.000 2.697 134 D HA -0.228 4.413 4.640 0.001 0.000 0.235 134 D C 0.817 176.955 176.300 -0.270 0.000 1.167 134 D CA 2.084 55.963 54.000 -0.201 0.000 0.656 134 D CB -0.991 39.748 40.800 -0.100 0.000 1.025 134 D HN 0.911 nan 8.370 nan 0.000 0.419 135 G N -0.640 107.852 108.800 -0.513 0.000 2.175 135 G HA2 -0.278 3.683 3.960 0.001 0.000 0.244 135 G HA3 -0.278 3.683 3.960 0.001 0.000 0.244 135 G C 0.186 174.824 174.900 -0.436 0.000 0.982 135 G CA 0.164 45.057 45.100 -0.345 0.000 0.641 135 G HN 0.631 nan 8.290 nan 0.000 0.527 136 N N -1.051 117.218 118.700 -0.717 0.000 2.357 136 N HA 0.543 5.283 4.740 0.001 0.000 0.284 136 N C -1.178 174.000 175.510 -0.553 0.000 1.236 136 N CA -0.558 52.212 53.050 -0.466 0.000 0.774 136 N CB 1.281 39.541 38.487 -0.377 0.000 1.534 136 N HN 0.172 nan 8.380 nan 0.000 0.478 137 W N 0.928 122.124 121.300 -0.174 0.000 2.417 137 W HA 0.425 5.085 4.660 0.001 0.000 0.317 137 W C -0.443 175.969 176.519 -0.178 0.000 1.121 137 W CA -0.317 57.046 57.345 0.030 0.000 1.208 137 W CB 0.620 30.109 29.460 0.048 0.000 1.253 137 W HN 0.377 nan 8.180 nan 0.000 0.533 138 Y N 1.496 122.058 120.300 0.438 0.000 2.524 138 Y HA 0.376 4.927 4.550 0.001 0.000 0.344 138 Y C -0.944 175.069 175.900 0.188 0.000 1.012 138 Y CA -1.624 56.612 58.100 0.227 0.000 1.068 138 Y CB 1.354 39.807 38.460 -0.013 0.000 1.249 138 Y HN 0.264 nan 8.280 nan 0.000 0.468 139 Y N 2.879 123.098 120.300 -0.135 0.000 2.328 139 Y HA 0.595 5.146 4.550 0.001 0.000 0.336 139 Y C -1.295 174.414 175.900 -0.319 0.000 0.960 139 Y CA -1.212 56.538 58.100 -0.584 0.000 1.134 139 Y CB 0.791 38.644 38.460 -1.011 0.000 1.166 139 Y HN 0.495 nan 8.280 nan 0.000 0.464 140 L N 6.256 127.069 121.223 -0.684 0.000 2.264 140 L HA 0.349 4.690 4.340 0.001 0.000 0.289 140 L C -0.182 176.288 176.870 -0.666 0.000 1.044 140 L CA -0.896 53.655 54.840 -0.481 0.000 0.807 140 L CB 0.597 42.465 42.059 -0.319 0.000 1.192 140 L HN 0.639 nan 8.230 nan 0.000 0.425 141 N N 3.165 121.652 118.700 -0.356 0.000 2.359 141 N HA -0.036 4.704 4.740 0.001 0.000 0.261 141 N C 0.701 176.093 175.510 -0.196 0.000 1.267 141 N CA 0.308 53.227 53.050 -0.218 0.000 0.864 141 N CB 1.064 39.512 38.487 -0.066 0.000 1.063 141 N HN 0.552 nan 8.380 nan 0.000 0.474 142 K N 1.424 121.736 120.400 -0.146 0.000 2.243 142 K HA 0.130 4.450 4.320 0.001 0.000 0.201 142 K C 0.362 177.010 176.600 0.079 0.000 1.051 142 K CA 0.684 56.949 56.287 -0.038 0.000 0.970 142 K CB 0.291 32.795 32.500 0.006 0.000 0.755 142 K HN 0.393 nan 8.250 nan 0.000 0.465 143 L N -0.211 121.087 121.223 0.124 0.000 2.333 143 L HA 0.389 4.729 4.340 0.001 0.000 0.269 143 L C 0.621 177.535 176.870 0.073 0.000 1.010 143 L CA -1.046 53.908 54.840 0.190 0.000 0.818 143 L CB 1.809 44.048 42.059 0.301 0.000 1.306 143 L HN 0.011 nan 8.230 nan 0.000 0.430 144 G N 0.203 108.979 108.800 -0.040 0.000 2.510 144 G HA2 0.247 4.207 3.960 0.001 0.000 0.280 144 G HA3 0.247 4.207 3.960 0.001 0.000 0.280 144 G C -0.538 174.139 174.900 -0.371 0.000 1.386 144 G CA -0.596 44.257 45.100 -0.411 0.000 1.047 144 G HN 0.545 nan 8.290 nan 0.000 0.527 145 N N -0.669 117.745 118.700 -0.477 0.000 2.456 145 N HA 0.462 5.203 4.740 0.001 0.000 0.288 145 N C -1.126 174.205 175.510 -0.298 0.000 1.059 145 N CA -0.176 52.737 53.050 -0.229 0.000 0.946 145 N CB 1.398 39.807 38.487 -0.130 0.000 1.150 145 N HN 0.201 nan 8.380 nan 0.000 0.479 146 F N -0.466 119.544 119.950 0.100 0.000 2.440 146 F HA 0.614 5.141 4.527 0.001 0.000 0.328 146 F C 1.274 177.116 175.800 0.070 0.000 1.070 146 F CA -0.629 57.452 58.000 0.134 0.000 1.011 146 F CB 1.886 40.956 39.000 0.117 0.000 1.226 146 F HN 0.514 nan 8.300 nan 0.000 0.491 147 G N 0.808 109.759 108.800 0.251 0.000 4.809 147 G HA2 0.222 4.183 3.960 0.001 0.000 0.225 147 G HA3 0.222 4.183 3.960 0.001 0.000 0.225 147 G C -1.478 173.494 174.900 0.120 0.000 1.929 147 G CA -0.756 44.432 45.100 0.147 0.000 0.616 147 G HN 0.661 nan 8.290 nan 0.000 0.286 148 D N 1.349 121.828 120.400 0.132 0.000 3.133 148 D HA -0.131 4.510 4.640 0.001 0.000 0.239 148 D C 0.506 176.862 176.300 0.092 0.000 1.136 148 D CA 1.830 55.887 54.000 0.095 0.000 0.898 148 D CB -0.476 40.362 40.800 0.064 0.000 0.959 148 D HN 0.619 nan 8.370 nan 0.000 0.415 149 D N -2.071 118.399 120.400 0.117 0.000 2.202 149 D HA -0.166 4.475 4.640 0.001 0.000 0.165 149 D C 0.113 176.482 176.300 0.115 0.000 1.170 149 D CA 1.639 55.701 54.000 0.104 0.000 1.110 149 D CB -1.322 39.519 40.800 0.069 0.000 1.160 149 D HN 0.371 nan 8.370 nan 0.000 0.496 150 S N 0.642 116.410 115.700 0.113 0.000 4.120 150 S HA 0.190 4.661 4.470 0.001 0.000 0.196 150 S C -0.349 174.284 174.600 0.055 0.000 1.447 150 S CA -0.477 57.766 58.200 0.072 0.000 0.939 150 S CB -0.356 62.872 63.200 0.046 0.000 1.496 150 S HN 0.253 nan 8.310 nan 0.000 0.460 151 Y N 3.525 123.771 120.300 -0.090 0.000 2.436 151 Y HA 0.183 4.734 4.550 0.001 0.000 0.336 151 Y C 0.480 176.263 175.900 -0.195 0.000 1.049 151 Y CA -0.723 57.237 58.100 -0.234 0.000 1.294 151 Y CB 0.211 38.523 38.460 -0.247 0.000 1.179 151 Y HN 0.402 nan 8.280 nan 0.000 0.520 152 N N 8.436 126.707 118.700 -0.717 0.000 2.518 152 N HA 0.249 4.990 4.740 0.001 0.000 0.254 152 N C -2.364 172.642 175.510 -0.840 0.000 0.979 152 N CA -1.975 50.736 53.050 -0.565 0.000 0.930 152 N CB 1.803 40.094 38.487 -0.327 0.000 1.152 152 N HN 0.372 nan 8.380 nan 0.000 0.505 153 P HA -0.032 nan 4.420 nan 0.000 0.245 153 P C 1.470 178.681 177.300 -0.148 0.000 1.212 153 P CA -0.057 62.633 63.100 -0.683 0.000 0.774 153 P CB 0.431 31.388 31.700 -1.238 0.000 0.999 154 L N 1.453 122.601 121.223 -0.126 0.000 2.043 154 L HA -0.077 4.263 4.340 0.001 0.000 0.212 154 L C -0.733 175.970 176.870 -0.278 0.000 1.075 154 L CA 2.652 57.392 54.840 -0.167 0.000 0.752 154 L CB -2.137 39.795 42.059 -0.213 0.000 0.891 154 L HN 0.053 nan 8.230 nan 0.000 0.432 155 P HA -0.056 nan 4.420 nan 0.000 0.230 155 P C 0.426 177.640 177.300 -0.143 0.000 1.158 155 P CA 0.496 63.488 63.100 -0.180 0.000 0.769 155 P CB -0.221 31.398 31.700 -0.136 0.000 0.807 156 I N 0.031 120.558 120.570 -0.072 0.000 2.683 156 I HA 0.265 4.435 4.170 0.001 0.000 0.286 156 I C 1.903 177.991 176.117 -0.049 0.000 1.175 156 I CA 0.901 62.213 61.300 0.021 0.000 1.429 156 I CB -1.007 37.123 38.000 0.217 0.000 1.371 156 I HN 0.496 nan 8.210 nan 0.000 0.569 157 G N 3.196 111.957 108.800 -0.065 0.000 2.205 157 G HA2 -0.192 3.768 3.960 0.001 0.000 0.261 157 G HA3 -0.192 3.768 3.960 0.001 0.000 0.261 157 G C 0.148 174.995 174.900 -0.088 0.000 0.980 157 G CA 0.014 45.070 45.100 -0.074 0.000 0.632 157 G HN 0.670 nan 8.290 nan 0.000 0.533 158 E N 0.142 120.263 120.200 -0.133 0.000 2.349 158 E HA 0.458 4.809 4.350 0.001 0.000 0.265 158 E C 0.607 177.120 176.600 -0.145 0.000 1.064 158 E CA -0.609 55.693 56.400 -0.164 0.000 0.886 158 E CB 1.773 31.372 29.700 -0.168 0.000 1.036 158 E HN 0.145 nan 8.360 nan 0.000 0.413 159 V N 2.028 121.858 119.914 -0.140 0.000 2.479 159 V HA 0.117 4.237 4.120 0.001 0.000 0.281 159 V C 0.568 176.630 176.094 -0.053 0.000 1.031 159 V CA -0.203 62.050 62.300 -0.078 0.000 1.038 159 V CB 0.495 32.286 31.823 -0.053 0.000 0.981 159 V HN 0.693 nan 8.190 nan 0.000 0.478 160 A N 7.239 130.045 122.820 -0.024 0.000 2.371 160 A HA 0.602 4.923 4.320 0.001 0.000 0.257 160 A C 0.139 177.695 177.584 -0.048 0.000 1.089 160 A CA -0.400 51.631 52.037 -0.010 0.000 0.794 160 A CB 0.343 19.383 19.000 0.066 0.000 1.029 160 A HN 0.708 nan 8.150 nan 0.000 0.488 161 K N 1.018 121.369 120.400 -0.082 0.000 2.371 161 K HA 0.667 4.987 4.320 0.001 0.000 0.251 161 K C 0.434 176.886 176.600 -0.247 0.000 0.934 161 K CA 0.282 56.476 56.287 -0.156 0.000 0.798 161 K CB 1.545 33.980 32.500 -0.110 0.000 1.204 161 K HN 1.787 nan 8.250 nan 0.000 0.427 162 G N 1.659 110.134 108.800 -0.542 0.000 2.553 162 G HA2 -0.276 3.685 3.960 0.001 0.000 0.242 162 G HA3 -0.276 3.685 3.960 0.001 0.000 0.242 162 G C -1.093 173.369 174.900 -0.731 0.000 1.277 162 G CA -0.493 44.060 45.100 -0.912 0.000 0.910 162 G HN 0.566 nan 8.290 nan 0.000 0.576 163 W N 1.246 122.385 121.300 -0.270 0.000 2.381 163 W HA 0.509 5.169 4.660 0.001 0.000 0.321 163 W C 0.458 177.134 176.519 0.262 0.000 1.407 163 W CA 0.661 58.069 57.345 0.104 0.000 1.274 163 W CB 0.841 30.374 29.460 0.122 0.000 1.310 163 W HN 0.527 nan 8.180 nan 0.000 0.551 164 T N 4.043 118.952 114.554 0.592 0.000 3.071 164 T HA 0.172 4.523 4.350 0.001 0.000 0.311 164 T C -0.638 174.025 174.700 -0.062 0.000 1.042 164 T CA -0.938 61.274 62.100 0.187 0.000 1.028 164 T CB 1.261 70.088 68.868 -0.070 0.000 1.068 164 T HN 0.249 nan 8.240 nan 0.000 0.451 165 Q N 1.691 121.156 119.800 -0.559 0.000 2.267 165 Q HA 0.272 4.612 4.340 0.001 0.000 0.255 165 Q C -0.638 174.938 176.000 -0.707 0.000 0.923 165 Q CA -0.603 54.616 55.803 -0.973 0.000 0.925 165 Q CB 1.190 28.950 28.738 -1.630 0.000 1.195 165 Q HN 0.489 nan 8.270 nan 0.000 0.417 166 D N 3.218 123.305 120.400 -0.521 0.000 2.500 166 D HA 0.162 4.803 4.640 0.001 0.000 0.219 166 D C -1.048 175.136 176.300 -0.193 0.000 1.137 166 D CA -0.269 53.548 54.000 -0.306 0.000 0.946 166 D CB -0.221 40.514 40.800 -0.109 0.000 1.022 166 D HN 0.218 nan 8.370 nan 0.000 0.518 167 F N 1.642 121.610 119.950 0.030 0.000 2.418 167 F HA 0.166 4.694 4.527 0.001 0.000 0.341 167 F C 1.259 177.140 175.800 0.134 0.000 1.120 167 F CA -0.512 57.526 58.000 0.063 0.000 1.232 167 F CB 0.550 39.573 39.000 0.038 0.000 1.175 167 F HN 0.296 nan 8.300 nan 0.000 0.569 168 H N 1.529 120.745 119.070 0.244 0.000 2.899 168 H HA 0.445 5.002 4.556 0.001 0.000 0.303 168 H C -0.795 174.620 175.328 0.145 0.000 1.042 168 H CA 0.087 56.230 56.048 0.159 0.000 1.479 168 H CB 0.775 30.605 29.762 0.114 0.000 1.493 168 H HN 0.397 nan 8.280 nan 0.000 0.534 169 V N 5.017 124.922 119.914 -0.016 0.000 2.891 169 V HA 0.449 4.569 4.120 0.001 0.000 0.304 169 V C 0.087 176.158 176.094 -0.038 0.000 1.171 169 V CA 0.397 62.708 62.300 0.018 0.000 0.943 169 V CB 1.831 33.704 31.823 0.083 0.000 1.037 169 V HN 1.051 nan 8.190 nan 0.000 0.427 170 T N 3.120 117.666 114.554 -0.012 0.000 2.995 170 T HA 0.222 4.573 4.350 0.001 0.000 0.170 170 T C 1.429 176.131 174.700 0.004 0.000 0.844 170 T CA 1.093 63.184 62.100 -0.014 0.000 1.137 170 T CB -0.201 68.659 68.868 -0.013 0.000 2.193 170 T HN 0.532 nan 8.240 nan 0.000 0.384 171 I N 2.358 122.925 120.570 -0.004 0.000 2.233 171 I HA 0.159 4.329 4.170 0.001 0.000 0.243 171 I C 0.672 176.777 176.117 -0.020 0.000 1.093 171 I CA 0.800 62.094 61.300 -0.010 0.000 1.380 171 I CB -1.073 36.914 38.000 -0.022 0.000 1.067 171 I HN 0.583 nan 8.210 nan 0.000 0.413 172 D N -1.116 119.273 120.400 -0.019 0.000 2.493 172 D HA 0.399 5.040 4.640 0.001 0.000 0.239 172 D C -0.519 175.769 176.300 -0.020 0.000 1.049 172 D CA -0.511 53.473 54.000 -0.027 0.000 1.008 172 D CB 2.201 42.971 40.800 -0.051 0.000 1.398 172 D HN 0.006 nan 8.370 nan 0.000 0.513 173 I N 1.021 121.551 120.570 -0.067 0.000 2.710 173 I HA -0.079 4.091 4.170 0.001 0.000 0.286 173 I C 0.664 176.760 176.117 -0.036 0.000 1.181 173 I CA -0.081 61.160 61.300 -0.097 0.000 1.430 173 I CB 0.091 37.874 38.000 -0.361 0.000 1.367 173 I HN 0.343 nan 8.210 nan 0.000 0.577 174 D N 4.047 124.484 120.400 0.061 0.000 2.411 174 D HA 0.204 4.845 4.640 0.001 0.000 0.225 174 D C 0.831 177.176 176.300 0.073 0.000 1.156 174 D CA -0.446 53.602 54.000 0.080 0.000 0.874 174 D CB 0.388 41.288 40.800 0.166 0.000 1.034 174 D HN 0.386 nan 8.370 nan 0.000 0.502 175 R N 1.649 122.161 120.500 0.019 0.000 2.547 175 R HA 0.094 4.435 4.340 0.001 0.000 0.258 175 R C 1.305 177.622 176.300 0.028 0.000 1.115 175 R CA 0.217 56.330 56.100 0.022 0.000 1.152 175 R CB -0.240 30.042 30.300 -0.029 0.000 1.221 175 R HN 0.341 nan 8.270 nan 0.000 0.539 176 S N -2.322 113.395 115.700 0.027 0.000 2.539 176 S HA 0.246 4.716 4.470 0.001 0.000 0.226 176 S C 0.375 174.975 174.600 0.000 0.000 1.054 176 S CA -0.353 57.854 58.200 0.011 0.000 0.910 176 S CB 0.381 63.582 63.200 0.001 0.000 0.818 176 S HN -0.050 nan 8.310 nan 0.000 0.490 177 K N 3.006 123.403 120.400 -0.006 0.000 2.126 177 K HA 0.567 4.887 4.320 0.001 0.000 0.257 177 K C -2.745 173.860 176.600 0.008 0.000 1.007 177 K CA -1.967 54.291 56.287 -0.048 0.000 0.928 177 K CB -0.100 32.295 32.500 -0.175 0.000 1.013 177 K HN 0.195 nan 8.250 nan 0.000 0.473 178 P HA 0.173 nan 4.420 nan 0.000 0.269 178 P C -1.394 175.904 177.300 -0.003 0.000 1.209 178 P CA -0.345 62.755 63.100 -0.001 0.000 0.776 178 P CB 0.868 32.561 31.700 -0.011 0.000 0.876 179 A N 3.267 126.041 122.820 -0.077 0.000 2.763 179 A HA 0.541 4.862 4.320 0.001 0.000 0.325 179 A C -2.516 174.865 177.584 -0.338 0.000 1.209 179 A CA -1.380 50.492 52.037 -0.275 0.000 0.764 179 A CB -0.042 18.604 19.000 -0.590 0.000 1.120 179 A HN 0.325 nan 8.150 nan 0.000 0.463 180 P HA 0.212 nan 4.420 nan 0.000 0.272 180 P C -0.677 176.497 177.300 -0.209 0.000 1.230 180 P CA 0.022 63.036 63.100 -0.142 0.000 0.788 180 P CB 0.438 32.082 31.700 -0.092 0.000 0.949 181 W N 1.101 122.315 121.300 -0.143 0.000 2.449 181 W HA 0.454 5.114 4.660 0.001 0.000 0.331 181 W C -0.378 176.084 176.519 -0.095 0.000 1.119 181 W CA 0.337 57.695 57.345 0.021 0.000 1.240 181 W CB 0.737 30.276 29.460 0.131 0.000 1.251 181 W HN 0.337 nan 8.180 nan 0.000 0.576 182 Y N 0.773 121.357 120.300 0.475 0.000 2.605 182 Y HA 0.393 4.943 4.550 0.001 0.000 0.343 182 Y C -1.223 174.717 175.900 0.066 0.000 1.036 182 Y CA -1.679 56.559 58.100 0.230 0.000 1.065 182 Y CB 1.618 40.160 38.460 0.137 0.000 1.288 182 Y HN 0.273 nan 8.280 nan 0.000 0.481 183 Y N 2.714 122.764 120.300 -0.418 0.000 2.326 183 Y HA 0.583 5.134 4.550 0.001 0.000 0.331 183 Y C -1.742 173.883 175.900 -0.458 0.000 0.962 183 Y CA -1.027 56.656 58.100 -0.695 0.000 1.167 183 Y CB 0.760 38.448 38.460 -1.287 0.000 1.148 183 Y HN 0.369 nan 8.280 nan 0.000 0.463 184 L N 6.128 127.000 121.223 -0.584 0.000 2.295 184 L HA 0.273 4.613 4.340 0.001 0.000 0.285 184 L C 0.110 176.745 176.870 -0.392 0.000 1.035 184 L CA -0.773 53.863 54.840 -0.340 0.000 0.806 184 L CB 0.752 42.683 42.059 -0.214 0.000 1.214 184 L HN 0.767 nan 8.230 nan 0.000 0.426 185 D N 2.354 122.660 120.400 -0.157 0.000 2.398 185 D HA 0.146 4.786 4.640 0.001 0.000 0.264 185 D C 1.064 177.323 176.300 -0.070 0.000 1.263 185 D CA 0.041 54.009 54.000 -0.053 0.000 1.037 185 D CB 0.624 41.423 40.800 -0.003 0.000 1.101 185 D HN 0.470 nan 8.370 nan 0.000 0.551 186 A N -0.692 122.114 122.820 -0.024 0.000 2.070 186 A HA -0.073 4.247 4.320 0.001 0.000 0.220 186 A C 1.926 179.504 177.584 -0.010 0.000 1.159 186 A CA 1.886 53.909 52.037 -0.022 0.000 0.656 186 A CB -0.865 18.131 19.000 -0.006 0.000 0.800 186 A HN 0.592 nan 8.150 nan 0.000 0.453 187 S N -2.897 112.810 115.700 0.012 0.000 2.540 187 S HA 0.431 4.901 4.470 0.001 0.000 0.218 187 S C 1.286 175.972 174.600 0.144 0.000 0.977 187 S CA 0.966 59.202 58.200 0.060 0.000 0.918 187 S CB 0.114 63.360 63.200 0.077 0.000 0.806 187 S HN 1.794 nan 8.310 nan 0.000 0.496 188 G N 1.252 110.090 108.800 0.063 0.000 2.195 188 G HA2 -0.230 3.731 3.960 0.001 0.000 0.224 188 G HA3 -0.230 3.731 3.960 0.001 0.000 0.224 188 G C -0.105 174.718 174.900 -0.128 0.000 0.990 188 G CA -0.231 44.922 45.100 0.088 0.000 0.639 188 G HN 0.558 nan 8.290 nan 0.000 0.514 189 K N 0.819 121.065 120.400 -0.257 0.000 2.451 189 K HA 0.369 4.689 4.320 0.001 0.000 0.280 189 K C 0.799 177.253 176.600 -0.243 0.000 1.020 189 K CA -0.092 55.911 56.287 -0.474 0.000 1.008 189 K CB 0.749 33.077 32.500 -0.287 0.000 0.917 189 K HN 0.368 nan 8.250 nan 0.000 0.478 190 M N 4.377 123.869 119.600 -0.179 0.000 2.217 190 M HA 0.035 4.515 4.480 0.001 0.000 0.352 190 M C -0.891 175.351 176.300 -0.098 0.000 1.376 190 M CA -0.530 54.742 55.300 -0.047 0.000 1.107 190 M CB 0.355 33.017 32.600 0.104 0.000 1.723 190 M HN 0.341 nan 8.290 nan 0.000 0.461 191 L N 5.059 126.169 121.223 -0.189 0.000 2.395 191 L HA 0.500 4.840 4.340 0.001 0.000 0.269 191 L C 0.525 177.272 176.870 -0.204 0.000 1.133 191 L CA 0.193 54.906 54.840 -0.212 0.000 0.812 191 L CB 1.501 43.370 42.059 -0.318 0.000 1.125 191 L HN 0.846 nan 8.230 nan 0.000 0.452 192 T N -1.288 113.226 114.554 -0.067 0.000 2.907 192 T HA 0.707 5.057 4.350 0.001 0.000 0.290 192 T C -0.246 174.452 174.700 -0.003 0.000 1.066 192 T CA -0.508 61.570 62.100 -0.036 0.000 1.012 192 T CB 2.056 70.898 68.868 -0.042 0.000 1.184 192 T HN 0.669 nan 8.240 nan 0.000 0.522 193 D N -0.745 119.537 120.400 -0.198 0.000 3.439 193 D HA -0.183 4.457 4.640 0.001 0.000 0.238 193 D C -1.271 174.964 176.300 -0.108 0.000 1.727 193 D CA 1.356 55.192 54.000 -0.274 0.000 1.145 193 D CB -0.732 40.078 40.800 0.017 0.000 0.764 193 D HN 0.771 nan 8.370 nan 0.000 0.938 194 W N 0.809 122.234 121.300 0.208 0.000 2.266 194 W HA 0.411 5.072 4.660 0.001 0.000 0.317 194 W C 0.197 176.971 176.519 0.425 0.000 1.310 194 W CA -0.135 57.383 57.345 0.288 0.000 1.207 194 W CB 0.700 30.194 29.460 0.057 0.000 1.199 194 W HN 0.039 nan 8.180 nan 0.000 0.544 195 Q N 2.823 123.102 119.800 0.799 0.000 2.315 195 Q HA 0.221 4.561 4.340 0.001 0.000 0.273 195 Q C -1.166 175.003 176.000 0.282 0.000 1.053 195 Q CA -1.178 54.929 55.803 0.506 0.000 0.817 195 Q CB 2.436 31.393 28.738 0.366 0.000 1.326 195 Q HN 0.464 nan 8.270 nan 0.000 0.423 196 K N 1.774 121.990 120.400 -0.306 0.000 2.248 196 K HA 0.538 4.859 4.320 0.001 0.000 0.281 196 K C -1.011 175.419 176.600 -0.284 0.000 1.054 196 K CA -0.299 55.595 56.287 -0.655 0.000 0.903 196 K CB 0.736 32.489 32.500 -1.245 0.000 1.077 196 K HN 0.336 nan 8.250 nan 0.000 0.474 197 V N 4.640 124.504 119.914 -0.084 0.000 2.638 197 V HA 0.186 4.307 4.120 0.001 0.000 0.306 197 V C -0.222 175.918 176.094 0.077 0.000 1.052 197 V CA -1.169 61.071 62.300 -0.101 0.000 0.885 197 V CB 1.655 33.285 31.823 -0.320 0.000 0.999 197 V HN 0.983 nan 8.190 nan 0.000 0.424 198 N N 3.529 122.245 118.700 0.027 0.000 2.708 198 N HA -0.241 4.499 4.740 0.001 0.000 0.251 198 N C 1.228 176.756 175.510 0.029 0.000 1.017 198 N CA 1.530 54.616 53.050 0.059 0.000 0.742 198 N CB -0.796 37.769 38.487 0.130 0.000 0.943 198 N HN 1.629 nan 8.380 nan 0.000 0.539 199 G N -1.533 107.237 108.800 -0.050 0.000 2.179 199 G HA2 -0.337 3.624 3.960 0.001 0.000 0.260 199 G HA3 -0.337 3.624 3.960 0.001 0.000 0.260 199 G C -0.009 174.807 174.900 -0.138 0.000 0.977 199 G CA 0.934 45.976 45.100 -0.096 0.000 0.641 199 G HN 0.543 nan 8.290 nan 0.000 0.533 200 K N -1.124 119.209 120.400 -0.113 0.000 2.375 200 K HA 0.523 4.843 4.320 0.001 0.000 0.249 200 K C -0.855 175.593 176.600 -0.253 0.000 0.942 200 K CA -0.997 55.185 56.287 -0.175 0.000 0.806 200 K CB 1.601 34.005 32.500 -0.161 0.000 1.227 200 K HN 0.113 nan 8.250 nan 0.000 0.430 201 W N 1.471 122.653 121.300 -0.197 0.000 2.316 201 W HA 0.304 4.965 4.660 0.001 0.000 0.321 201 W C -0.375 175.962 176.519 -0.304 0.000 1.203 201 W CA -0.020 57.284 57.345 -0.068 0.000 1.214 201 W CB 0.546 29.991 29.460 -0.025 0.000 1.169 201 W HN 0.418 nan 8.180 nan 0.000 0.561 202 Y N 1.440 121.974 120.300 0.390 0.000 2.545 202 Y HA 0.350 4.901 4.550 0.001 0.000 0.348 202 Y C -1.025 174.771 175.900 -0.172 0.000 1.002 202 Y CA -1.611 56.487 58.100 -0.004 0.000 1.039 202 Y CB 1.419 39.725 38.460 -0.255 0.000 1.271 202 Y HN 0.265 nan 8.280 nan 0.000 0.467 203 Y N 1.893 121.835 120.300 -0.597 0.000 2.328 203 Y HA 0.417 4.967 4.550 0.001 0.000 0.336 203 Y C -0.813 174.643 175.900 -0.739 0.000 0.960 203 Y CA -1.549 55.999 58.100 -0.920 0.000 1.134 203 Y CB 0.514 38.155 38.460 -1.365 0.000 1.166 203 Y HN 0.647 nan 8.280 nan 0.000 0.464 204 F N 3.152 122.670 119.950 -0.720 0.000 2.721 204 F HA 0.346 4.873 4.527 0.001 0.000 0.301 204 F C 1.576 176.949 175.800 -0.712 0.000 1.096 204 F CA 0.527 58.212 58.000 -0.526 0.000 1.308 204 F CB 0.203 39.030 39.000 -0.289 0.000 1.086 204 F HN 0.853 nan 8.300 nan 0.000 0.587 205 G N 1.064 109.124 108.800 -1.233 0.000 2.598 205 G HA2 -0.342 3.618 3.960 0.001 0.000 0.244 205 G HA3 -0.342 3.618 3.960 0.001 0.000 0.244 205 G C 0.975 175.653 174.900 -0.370 0.000 1.302 205 G CA 0.211 44.788 45.100 -0.872 0.000 0.903 205 G HN 0.405 nan 8.290 nan 0.000 0.575 206 S N -1.163 114.422 115.700 -0.192 0.000 2.458 206 S HA 0.181 4.652 4.470 0.001 0.000 0.223 206 S C 2.304 176.837 174.600 -0.111 0.000 1.019 206 S CA 1.654 59.789 58.200 -0.107 0.000 0.937 206 S CB -0.003 63.163 63.200 -0.056 0.000 0.788 206 S HN 2.135 nan 8.310 nan 0.000 0.511 207 S N 0.163 115.777 115.700 -0.143 0.000 2.524 207 S HA 0.488 4.958 4.470 0.001 0.000 0.216 207 S C 1.689 176.190 174.600 -0.166 0.000 0.987 207 S CA 0.645 58.736 58.200 -0.182 0.000 0.909 207 S CB -0.268 62.834 63.200 -0.164 0.000 0.781 207 S HN 1.364 nan 8.310 nan 0.000 0.521 208 G N 1.489 110.225 108.800 -0.107 0.000 2.241 208 G HA2 -0.289 3.672 3.960 0.001 0.000 0.244 208 G HA3 -0.289 3.672 3.960 0.001 0.000 0.244 208 G C 0.267 175.114 174.900 -0.087 0.000 0.998 208 G CA 0.157 45.253 45.100 -0.007 0.000 0.621 208 G HN 1.491 nan 8.290 nan 0.000 0.519 209 S N 0.644 116.167 115.700 -0.295 0.000 2.549 209 S HA 0.579 5.050 4.470 0.001 0.000 0.279 209 S C 0.591 175.096 174.600 -0.158 0.000 1.321 209 S CA 0.130 58.003 58.200 -0.545 0.000 1.054 209 S CB 1.328 64.292 63.200 -0.394 0.000 0.899 209 S HN 0.749 nan 8.310 nan 0.000 0.497 210 M N 3.693 123.276 119.600 -0.029 0.000 2.227 210 M HA 0.327 4.808 4.480 0.001 0.000 0.349 210 M C 0.316 176.565 176.300 -0.085 0.000 1.443 210 M CA -0.314 54.971 55.300 -0.026 0.000 1.110 210 M CB 0.115 32.840 32.600 0.209 0.000 1.773 210 M HN 0.962 nan 8.290 nan 0.000 0.463 211 A N 4.344 127.078 122.820 -0.145 0.000 2.407 211 A HA 0.553 4.874 4.320 0.001 0.000 0.248 211 A C 0.043 177.565 177.584 -0.103 0.000 1.082 211 A CA -0.188 51.797 52.037 -0.086 0.000 0.785 211 A CB 0.189 19.170 19.000 -0.031 0.000 1.020 211 A HN 0.850 nan 8.150 nan 0.000 0.489 212 T N -0.683 113.810 114.554 -0.101 0.000 2.907 212 T HA 0.766 5.116 4.350 0.001 0.000 0.292 212 T C 0.521 175.087 174.700 -0.225 0.000 1.043 212 T CA 0.145 62.143 62.100 -0.169 0.000 1.003 212 T CB 1.220 70.025 68.868 -0.106 0.000 1.084 212 T HN 2.583 nan 8.240 nan 0.000 0.483 213 G N 0.710 109.226 108.800 -0.474 0.000 2.569 213 G HA2 -0.208 3.753 3.960 0.001 0.000 0.259 213 G HA3 -0.208 3.753 3.960 0.001 0.000 0.259 213 G C -0.635 173.976 174.900 -0.480 0.000 1.263 213 G CA -0.220 44.517 45.100 -0.604 0.000 0.928 213 G HN 0.975 nan 8.290 nan 0.000 0.572 214 W N 0.633 121.901 121.300 -0.053 0.000 2.216 214 W HA 0.605 5.265 4.660 0.001 0.000 0.326 214 W C 0.588 177.275 176.519 0.280 0.000 1.319 214 W CA 0.434 57.881 57.345 0.169 0.000 1.213 214 W CB 1.097 30.623 29.460 0.110 0.000 1.171 214 W HN 0.591 nan 8.180 nan 0.000 0.557 215 K N 3.187 123.975 120.400 0.646 0.000 2.553 215 K HA 0.248 4.568 4.320 0.001 0.000 0.250 215 K C -2.038 174.698 176.600 0.227 0.000 0.953 215 K CA -0.925 55.572 56.287 0.349 0.000 0.800 215 K CB 0.753 33.287 32.500 0.057 0.000 1.243 215 K HN 0.364 nan 8.250 nan 0.000 0.435 216 Y N 4.415 124.498 120.300 -0.362 0.000 2.404 216 Y HA 0.531 5.082 4.550 0.001 0.000 0.344 216 Y C -1.138 174.533 175.900 -0.381 0.000 0.970 216 Y CA -0.363 57.289 58.100 -0.747 0.000 1.180 216 Y CB 0.821 38.474 38.460 -1.345 0.000 1.138 216 Y HN 0.270 nan 8.280 nan 0.000 0.510 217 V N 7.116 126.751 119.914 -0.465 0.000 2.483 217 V HA 0.377 4.497 4.120 0.001 0.000 0.297 217 V C -0.148 175.751 176.094 -0.326 0.000 1.027 217 V CA -1.283 60.789 62.300 -0.380 0.000 0.855 217 V CB 1.510 33.009 31.823 -0.540 0.000 0.995 217 V HN 0.822 nan 8.190 nan 0.000 0.424 218 R N 3.354 123.690 120.500 -0.273 0.000 3.333 218 R HA -0.218 4.122 4.340 0.001 0.000 0.256 218 R C 1.156 177.279 176.300 -0.295 0.000 1.010 218 R CA 0.709 56.695 56.100 -0.189 0.000 0.680 218 R CB -1.557 28.698 30.300 -0.075 0.000 1.102 218 R HN 1.660 nan 8.270 nan 0.000 0.440 219 G N -0.869 107.567 108.800 -0.606 0.000 2.157 219 G HA2 -0.324 3.636 3.960 0.001 0.000 0.248 219 G HA3 -0.324 3.636 3.960 0.001 0.000 0.248 219 G C -0.041 174.485 174.900 -0.622 0.000 0.979 219 G CA 0.714 45.498 45.100 -0.526 0.000 0.650 219 G HN 0.376 nan 8.290 nan 0.000 0.529 220 K N -1.249 118.671 120.400 -0.799 0.000 2.443 220 K HA 0.541 4.862 4.320 0.001 0.000 0.251 220 K C -1.127 175.131 176.600 -0.569 0.000 0.972 220 K CA -0.971 55.007 56.287 -0.515 0.000 0.833 220 K CB 1.748 34.027 32.500 -0.369 0.000 1.317 220 K HN 0.076 nan 8.250 nan 0.000 0.441 221 W N 1.071 122.213 121.300 -0.263 0.000 2.417 221 W HA 0.365 5.026 4.660 0.001 0.000 0.317 221 W C -0.497 175.872 176.519 -0.249 0.000 1.121 221 W CA -0.215 57.120 57.345 -0.017 0.000 1.208 221 W CB 0.808 30.338 29.460 0.118 0.000 1.253 221 W HN 0.418 nan 8.180 nan 0.000 0.533 222 Y N 1.511 122.100 120.300 0.482 0.000 2.536 222 Y HA 0.379 4.929 4.550 0.001 0.000 0.347 222 Y C -1.043 174.964 175.900 0.178 0.000 1.000 222 Y CA -1.569 56.683 58.100 0.255 0.000 1.051 222 Y CB 1.571 40.150 38.460 0.199 0.000 1.259 222 Y HN 0.275 nan 8.280 nan 0.000 0.468 223 Y N 3.212 123.427 120.300 -0.141 0.000 2.328 223 Y HA 0.583 5.133 4.550 0.001 0.000 0.333 223 Y C -1.717 174.030 175.900 -0.255 0.000 0.958 223 Y CA -1.045 56.739 58.100 -0.526 0.000 1.167 223 Y CB 0.700 38.477 38.460 -1.140 0.000 1.151 223 Y HN 0.397 nan 8.280 nan 0.000 0.470 224 L N 5.294 126.095 121.223 -0.703 0.000 2.322 224 L HA 0.249 4.590 4.340 0.001 0.000 0.279 224 L C 0.230 176.668 176.870 -0.720 0.000 1.036 224 L CA -0.666 53.881 54.840 -0.487 0.000 0.807 224 L CB 1.238 43.116 42.059 -0.302 0.000 1.226 224 L HN 0.722 nan 8.230 nan 0.000 0.433 225 D N 1.617 121.805 120.400 -0.355 0.000 2.531 225 D HA -0.149 4.492 4.640 0.001 0.000 0.239 225 D C 1.041 177.192 176.300 -0.247 0.000 1.144 225 D CA 0.259 54.127 54.000 -0.219 0.000 0.869 225 D CB 0.878 41.610 40.800 -0.114 0.000 1.160 225 D HN 0.550 nan 8.370 nan 0.000 0.484 226 N N 3.712 122.299 118.700 -0.188 0.000 2.258 226 N HA -0.208 4.533 4.740 0.001 0.000 0.187 226 N C 1.505 176.971 175.510 -0.073 0.000 1.012 226 N CA 1.354 54.328 53.050 -0.127 0.000 0.870 226 N CB 0.149 38.630 38.487 -0.010 0.000 0.977 226 N HN 0.475 nan 8.380 nan 0.000 0.434 227 K N -1.057 119.305 120.400 -0.062 0.000 2.225 227 K HA 0.137 4.457 4.320 0.001 0.000 0.204 227 K C 0.714 177.256 176.600 -0.097 0.000 1.047 227 K CA 0.394 56.654 56.287 -0.045 0.000 0.970 227 K CB 0.198 32.681 32.500 -0.028 0.000 0.939 227 K HN 0.079 nan 8.250 nan 0.000 0.472 228 N N -0.136 118.485 118.700 -0.131 0.000 2.373 228 N HA 0.060 4.801 4.740 0.001 0.000 0.181 228 N C 0.932 176.354 175.510 -0.146 0.000 1.082 228 N CA 1.042 53.971 53.050 -0.202 0.000 0.885 228 N CB 1.099 39.489 38.487 -0.162 0.000 0.977 228 N HN 0.520 nan 8.380 nan 0.000 0.462 229 G N 1.452 110.187 108.800 -0.109 0.000 2.234 229 G HA2 -0.284 3.677 3.960 0.001 0.000 0.260 229 G HA3 -0.284 3.677 3.960 0.001 0.000 0.260 229 G C -0.161 174.662 174.900 -0.129 0.000 0.987 229 G CA 0.469 45.541 45.100 -0.047 0.000 0.625 229 G HN 0.547 nan 8.290 nan 0.000 0.532 230 D N 0.597 120.847 120.400 -0.251 0.000 2.414 230 D HA 0.285 4.925 4.640 0.001 0.000 0.242 230 D C 0.767 176.893 176.300 -0.290 0.000 1.129 230 D CA -0.270 53.385 54.000 -0.575 0.000 0.885 230 D CB 0.881 41.420 40.800 -0.435 0.000 1.198 230 D HN 0.357 nan 8.370 nan 0.000 0.437 231 M N 1.728 121.196 119.600 -0.220 0.000 2.200 231 M HA 0.038 4.519 4.480 0.001 0.000 0.355 231 M C -0.404 175.879 176.300 -0.029 0.000 1.283 231 M CA -0.253 55.028 55.300 -0.032 0.000 1.124 231 M CB 0.584 33.257 32.600 0.122 0.000 1.625 231 M HN 0.179 nan 8.290 nan 0.000 0.463 232 K N 3.286 123.681 120.400 -0.007 0.000 2.098 232 K HA 0.546 4.866 4.320 0.001 0.000 0.261 232 K C -0.108 176.457 176.600 -0.058 0.000 0.987 232 K CA -0.322 55.956 56.287 -0.015 0.000 0.916 232 K CB 1.543 34.055 32.500 0.019 0.000 1.039 232 K HN 0.822 nan 8.250 nan 0.000 0.455 233 T N -3.123 111.382 114.554 -0.081 0.000 2.864 233 T HA 0.726 5.076 4.350 0.001 0.000 0.289 233 T C 0.448 175.040 174.700 -0.180 0.000 1.082 233 T CA -0.108 61.893 62.100 -0.165 0.000 1.009 233 T CB 1.850 70.638 68.868 -0.134 0.000 1.234 233 T HN 0.783 nan 8.240 nan 0.000 0.526 234 G N -0.120 108.459 108.800 -0.369 0.000 2.645 234 G HA2 -0.177 3.783 3.960 0.001 0.000 0.239 234 G HA3 -0.177 3.783 3.960 0.001 0.000 0.239 234 G C -0.647 174.104 174.900 -0.248 0.000 1.331 234 G CA -0.301 44.603 45.100 -0.328 0.000 0.890 234 G HN 0.995 nan 8.290 nan 0.000 0.572 235 W N 0.920 122.320 121.300 0.167 0.000 2.210 235 W HA 0.541 5.201 4.660 0.001 0.000 0.330 235 W C 0.710 177.449 176.519 0.367 0.000 1.334 235 W CA 0.135 57.662 57.345 0.303 0.000 1.227 235 W CB 0.656 30.227 29.460 0.185 0.000 1.178 235 W HN 0.436 nan 8.180 nan 0.000 0.560 236 Q N 3.227 123.451 119.800 0.706 0.000 2.271 236 Q HA 0.117 4.458 4.340 0.001 0.000 0.268 236 Q C -1.718 174.388 176.000 0.177 0.000 1.021 236 Q CA -1.212 54.792 55.803 0.334 0.000 0.802 236 Q CB 2.039 30.778 28.738 0.001 0.000 1.282 236 Q HN 0.489 nan 8.270 nan 0.000 0.431 237 Y N 3.715 123.716 120.300 -0.498 0.000 2.477 237 Y HA 0.452 5.002 4.550 0.001 0.000 0.349 237 Y C -1.022 174.631 175.900 -0.412 0.000 0.977 237 Y CA -0.371 57.199 58.100 -0.884 0.000 1.214 237 Y CB 0.324 37.941 38.460 -1.406 0.000 1.124 237 Y HN 0.474 nan 8.280 nan 0.000 0.521 238 L N 4.731 125.667 121.223 -0.478 0.000 2.381 238 L HA 0.513 4.853 4.340 0.001 0.000 0.274 238 L C 0.764 177.466 176.870 -0.280 0.000 0.988 238 L CA -0.984 53.639 54.840 -0.362 0.000 0.824 238 L CB 2.013 43.835 42.059 -0.395 0.000 1.263 238 L HN 0.789 nan 8.230 nan 0.000 0.410 239 G N 2.343 110.981 108.800 -0.270 0.000 2.305 239 G HA2 -0.324 3.636 3.960 0.001 0.000 0.287 239 G HA3 -0.324 3.636 3.960 0.001 0.000 0.287 239 G C 0.482 175.209 174.900 -0.288 0.000 1.036 239 G CA 0.442 45.430 45.100 -0.187 0.000 0.887 239 G HN 0.898 nan 8.290 nan 0.000 0.505 240 N N -1.855 116.492 118.700 -0.589 0.000 2.741 240 N HA -0.154 4.587 4.740 0.001 0.000 0.250 240 N C -0.004 175.177 175.510 -0.547 0.000 1.115 240 N CA 1.974 54.646 53.050 -0.629 0.000 0.724 240 N CB -0.576 37.810 38.487 -0.167 0.000 1.090 240 N HN 0.718 nan 8.380 nan 0.000 0.558 241 K N -0.515 119.460 120.400 -0.707 0.000 2.502 241 K HA 0.351 4.671 4.320 0.001 0.000 0.257 241 K C -0.402 176.000 176.600 -0.330 0.000 0.938 241 K CA -0.380 55.702 56.287 -0.342 0.000 0.819 241 K CB 1.168 33.502 32.500 -0.275 0.000 1.333 241 K HN -0.002 nan 8.250 nan 0.000 0.434 242 W N 1.449 122.740 121.300 -0.016 0.000 2.316 242 W HA 0.348 5.009 4.660 0.001 0.000 0.321 242 W C -0.137 176.302 176.519 -0.132 0.000 1.203 242 W CA -0.037 57.402 57.345 0.156 0.000 1.214 242 W CB 0.620 30.217 29.460 0.227 0.000 1.169 242 W HN 0.380 nan 8.180 nan 0.000 0.561 243 Y N 1.506 122.139 120.300 0.554 0.000 2.512 243 Y HA 0.301 4.852 4.550 0.001 0.000 0.348 243 Y C -1.017 175.001 175.900 0.198 0.000 0.990 243 Y CA -1.565 56.721 58.100 0.309 0.000 1.033 243 Y CB 1.407 40.015 38.460 0.248 0.000 1.259 243 Y HN 0.274 nan 8.280 nan 0.000 0.461 244 Y N 3.730 123.903 120.300 -0.210 0.000 2.331 244 Y HA 0.679 5.230 4.550 0.001 0.000 0.338 244 Y C -1.472 174.158 175.900 -0.450 0.000 0.976 244 Y CA -1.218 56.427 58.100 -0.759 0.000 1.137 244 Y CB 0.697 38.220 38.460 -1.563 0.000 1.172 244 Y HN 0.516 nan 8.280 nan 0.000 0.478 245 L N 7.149 127.750 121.223 -1.037 0.000 2.322 245 L HA 0.581 4.922 4.340 0.001 0.000 0.281 245 L C 0.241 176.475 176.870 -1.060 0.000 1.014 245 L CA -1.067 53.318 54.840 -0.758 0.000 0.815 245 L CB 1.240 43.052 42.059 -0.411 0.000 1.247 245 L HN 0.574 nan 8.230 nan 0.000 0.421 246 R N 0.838 120.918 120.500 -0.701 0.000 2.893 246 R HA 0.028 4.369 4.340 0.001 0.000 0.279 246 R C 1.429 177.526 176.300 -0.338 0.000 1.076 246 R CA 0.428 56.245 56.100 -0.472 0.000 1.203 246 R CB 0.368 30.510 30.300 -0.265 0.000 1.137 246 R HN 0.846 nan 8.270 nan 0.000 0.541 247 S N -0.319 115.261 115.700 -0.200 0.000 2.399 247 S HA -0.180 4.290 4.470 0.001 0.000 0.231 247 S C 1.910 176.424 174.600 -0.143 0.000 1.022 247 S CA 1.442 59.563 58.200 -0.130 0.000 0.983 247 S CB -0.315 62.849 63.200 -0.060 0.000 0.803 247 S HN 0.716 nan 8.310 nan 0.000 0.480 248 S N 0.743 116.335 115.700 -0.180 0.000 2.515 248 S HA 0.325 4.795 4.470 0.001 0.000 0.231 248 S C 1.770 176.218 174.600 -0.254 0.000 0.987 248 S CA 0.939 58.993 58.200 -0.244 0.000 0.936 248 S CB -0.801 62.263 63.200 -0.226 0.000 0.766 248 S HN 1.518 nan 8.310 nan 0.000 0.528 249 G N 0.633 109.310 108.800 -0.206 0.000 2.232 249 G HA2 -0.089 3.872 3.960 0.001 0.000 0.226 249 G HA3 -0.089 3.872 3.960 0.001 0.000 0.226 249 G C 0.269 174.988 174.900 -0.302 0.000 0.996 249 G CA -0.106 44.921 45.100 -0.122 0.000 0.626 249 G HN 1.372 nan 8.290 nan 0.000 0.509 250 A N 1.310 123.851 122.820 -0.464 0.000 2.488 250 A HA 0.652 4.972 4.320 0.001 0.000 0.249 250 A C 0.704 178.055 177.584 -0.389 0.000 1.083 250 A CA 0.727 52.356 52.037 -0.679 0.000 0.768 250 A CB 0.252 18.962 19.000 -0.485 0.000 1.017 250 A HN 1.080 nan 8.150 nan 0.000 0.496 251 M N 3.546 122.989 119.600 -0.262 0.000 2.245 251 M HA 0.273 4.753 4.480 0.001 0.000 0.344 251 M C -0.750 175.489 176.300 -0.102 0.000 1.170 251 M CA 0.118 55.365 55.300 -0.088 0.000 1.135 251 M CB 0.352 33.036 32.600 0.141 0.000 1.574 251 M HN 0.429 nan 8.290 nan 0.000 0.452 252 V N 4.314 124.158 119.914 -0.116 0.000 2.509 252 V HA 0.470 4.590 4.120 0.001 0.000 0.284 252 V C 0.329 176.372 176.094 -0.084 0.000 1.047 252 V CA -0.451 61.791 62.300 -0.097 0.000 0.952 252 V CB 1.525 33.277 31.823 -0.117 0.000 0.988 252 V HN 0.989 nan 8.190 nan 0.000 0.469 253 T N 1.030 115.532 114.554 -0.087 0.000 2.924 253 T HA 0.868 5.218 4.350 0.001 0.000 0.291 253 T C 0.193 174.773 174.700 -0.200 0.000 1.045 253 T CA 0.116 62.118 62.100 -0.163 0.000 1.015 253 T CB 1.712 70.512 68.868 -0.114 0.000 1.103 253 T HN 1.839 nan 8.240 nan 0.000 0.496 254 G N 0.487 109.007 108.800 -0.467 0.000 2.584 254 G HA2 -0.157 3.803 3.960 0.001 0.000 0.229 254 G HA3 -0.157 3.803 3.960 0.001 0.000 0.229 254 G C -0.802 173.856 174.900 -0.403 0.000 1.320 254 G CA -0.456 44.339 45.100 -0.508 0.000 0.891 254 G HN 0.968 nan 8.290 nan 0.000 0.573 255 W N -0.139 121.231 121.300 0.117 0.000 2.216 255 W HA 0.582 5.242 4.660 0.001 0.000 0.326 255 W C 0.081 176.871 176.519 0.451 0.000 1.319 255 W CA 0.499 58.042 57.345 0.330 0.000 1.213 255 W CB 0.688 30.293 29.460 0.241 0.000 1.171 255 W HN 0.641 nan 8.180 nan 0.000 0.557 256 Y N 3.013 123.719 120.300 0.676 0.000 2.396 256 Y HA 0.247 4.797 4.550 0.001 0.000 0.332 256 Y C -0.883 175.158 175.900 0.235 0.000 1.034 256 Y CA -1.532 56.771 58.100 0.339 0.000 1.057 256 Y CB 1.247 39.740 38.460 0.055 0.000 1.220 256 Y HN 0.452 nan 8.280 nan 0.000 0.440 257 Q N 4.992 124.241 119.800 -0.919 0.000 2.368 257 Q HA 0.222 4.562 4.340 0.001 0.000 0.256 257 Q C -1.442 173.836 176.000 -1.204 0.000 0.980 257 Q CA -0.575 54.468 55.803 -1.267 0.000 0.887 257 Q CB 0.812 28.477 28.738 -1.789 0.000 1.221 257 Q HN 0.707 nan 8.270 nan 0.000 0.458 258 D N 3.541 123.458 120.400 -0.806 0.000 2.443 258 D HA 0.352 4.993 4.640 0.001 0.000 0.221 258 D C 0.724 176.896 176.300 -0.213 0.000 1.097 258 D CA 1.088 54.840 54.000 -0.413 0.000 0.865 258 D CB 0.520 41.317 40.800 -0.005 0.000 1.034 258 D HN 0.846 nan 8.370 nan 0.000 0.511 259 G N 3.565 112.234 108.800 -0.217 0.000 2.557 259 G HA2 -0.317 3.644 3.960 0.001 0.000 0.292 259 G HA3 -0.317 3.644 3.960 0.001 0.000 0.292 259 G C 0.937 175.698 174.900 -0.231 0.000 1.162 259 G CA 0.414 45.420 45.100 -0.157 0.000 0.964 259 G HN 0.513 nan 8.290 nan 0.000 0.541 260 L N 1.644 122.761 121.223 -0.176 0.000 2.554 260 L HA 0.263 4.603 4.340 0.001 0.000 0.225 260 L C 1.129 177.841 176.870 -0.263 0.000 1.104 260 L CA 0.774 55.502 54.840 -0.185 0.000 0.866 260 L CB 0.028 42.053 42.059 -0.057 0.000 1.047 260 L HN 0.403 nan 8.230 nan 0.000 0.468 261 T N -0.124 114.281 114.554 -0.247 0.000 2.817 261 T HA 0.183 4.534 4.350 0.001 0.000 0.293 261 T C -0.765 173.717 174.700 -0.363 0.000 0.964 261 T CA -0.220 61.743 62.100 -0.230 0.000 1.085 261 T CB 0.483 69.261 68.868 -0.149 0.000 0.921 261 T HN 0.036 nan 8.240 nan 0.000 0.502 262 W N 2.432 123.618 121.300 -0.190 0.000 2.376 262 W HA 0.554 5.214 4.660 0.001 0.000 0.322 262 W C -0.536 175.881 176.519 -0.171 0.000 1.160 262 W CA -0.640 56.677 57.345 -0.047 0.000 1.218 262 W CB 0.726 30.209 29.460 0.039 0.000 1.205 262 W HN 0.600 nan 8.180 nan 0.000 0.559 263 Y N 1.239 121.892 120.300 0.587 0.000 2.536 263 Y HA 0.381 4.931 4.550 0.001 0.000 0.347 263 Y C -1.068 175.080 175.900 0.413 0.000 1.000 263 Y CA -1.606 56.770 58.100 0.460 0.000 1.051 263 Y CB 1.546 40.295 38.460 0.483 0.000 1.259 263 Y HN 0.276 nan 8.280 nan 0.000 0.468 264 Y N 3.172 123.501 120.300 0.048 0.000 2.326 264 Y HA 0.544 5.095 4.550 0.001 0.000 0.331 264 Y C -1.669 174.048 175.900 -0.305 0.000 0.962 264 Y CA -1.122 56.709 58.100 -0.449 0.000 1.167 264 Y CB 0.746 38.506 38.460 -1.167 0.000 1.148 264 Y HN 0.408 nan 8.280 nan 0.000 0.463 265 L N 6.101 126.920 121.223 -0.672 0.000 2.275 265 L HA 0.238 4.578 4.340 0.001 0.000 0.288 265 L C 0.316 176.764 176.870 -0.704 0.000 1.046 265 L CA -0.468 54.091 54.840 -0.470 0.000 0.805 265 L CB 0.767 42.675 42.059 -0.253 0.000 1.193 265 L HN 0.737 nan 8.230 nan 0.000 0.426 266 N N 1.937 120.391 118.700 -0.410 0.000 2.357 266 N HA -0.065 4.675 4.740 0.001 0.000 0.257 266 N C 1.067 176.432 175.510 -0.241 0.000 1.250 266 N CA 0.626 53.519 53.050 -0.261 0.000 0.862 266 N CB 1.322 39.711 38.487 -0.163 0.000 1.066 266 N HN 0.764 nan 8.380 nan 0.000 0.468 267 A N 3.758 126.484 122.820 -0.156 0.000 1.958 267 A HA -0.148 4.172 4.320 0.001 0.000 0.221 267 A C 1.789 179.334 177.584 -0.064 0.000 1.178 267 A CA 2.194 54.170 52.037 -0.102 0.000 0.642 267 A CB -0.673 18.326 19.000 -0.002 0.000 0.816 267 A HN 0.764 nan 8.150 nan 0.000 0.453 268 G N -1.389 107.374 108.800 -0.062 0.000 2.662 268 G HA2 -0.033 3.927 3.960 0.001 0.000 0.207 268 G HA3 -0.033 3.927 3.960 0.001 0.000 0.207 268 G C 1.368 176.205 174.900 -0.104 0.000 1.154 268 G CA 0.814 45.886 45.100 -0.047 0.000 0.837 268 G HN 0.551 nan 8.290 nan 0.000 0.580 269 N N -0.086 118.525 118.700 -0.148 0.000 2.409 269 N HA 0.162 4.902 4.740 0.001 0.000 0.179 269 N C 1.726 177.123 175.510 -0.190 0.000 1.032 269 N CA 1.488 54.402 53.050 -0.226 0.000 0.898 269 N CB 0.060 38.440 38.487 -0.178 0.000 0.971 269 N HN 0.422 nan 8.380 nan 0.000 0.441 270 G N 0.133 108.848 108.800 -0.141 0.000 2.179 270 G HA2 -0.279 3.681 3.960 0.001 0.000 0.260 270 G HA3 -0.279 3.681 3.960 0.001 0.000 0.260 270 G C -0.520 174.282 174.900 -0.164 0.000 0.977 270 G CA 0.400 45.449 45.100 -0.084 0.000 0.641 270 G HN 0.642 nan 8.290 nan 0.000 0.533 271 D N 0.295 120.504 120.400 -0.319 0.000 2.389 271 D HA 0.293 4.934 4.640 0.001 0.000 0.247 271 D C 0.868 176.980 176.300 -0.313 0.000 1.128 271 D CA -0.438 53.195 54.000 -0.611 0.000 0.884 271 D CB 0.814 41.318 40.800 -0.494 0.000 1.194 271 D HN 0.346 nan 8.370 nan 0.000 0.441 272 M N 1.930 121.411 119.600 -0.198 0.000 2.246 272 M HA -0.001 4.480 4.480 0.001 0.000 0.350 272 M C -0.057 176.198 176.300 -0.075 0.000 1.406 272 M CA -0.113 55.176 55.300 -0.017 0.000 1.089 272 M CB 0.435 33.167 32.600 0.221 0.000 1.782 272 M HN 0.139 nan 8.290 nan 0.000 0.457 273 K N 3.737 124.032 120.400 -0.175 0.000 2.270 273 K HA 0.287 4.608 4.320 0.001 0.000 0.276 273 K C -0.018 176.481 176.600 -0.169 0.000 1.023 273 K CA 0.024 56.149 56.287 -0.270 0.000 0.955 273 K CB 1.025 33.091 32.500 -0.724 0.000 0.975 273 K HN 0.807 nan 8.250 nan 0.000 0.471 274 T N -1.988 112.510 114.554 -0.093 0.000 2.907 274 T HA 0.722 5.073 4.350 0.001 0.000 0.290 274 T C 0.486 175.130 174.700 -0.093 0.000 1.066 274 T CA -0.096 61.947 62.100 -0.094 0.000 1.012 274 T CB 1.920 70.759 68.868 -0.049 0.000 1.184 274 T HN 0.763 nan 8.240 nan 0.000 0.522 275 G N -0.005 108.593 108.800 -0.336 0.000 2.645 275 G HA2 -0.177 3.784 3.960 0.001 0.000 0.239 275 G HA3 -0.177 3.784 3.960 0.001 0.000 0.239 275 G C -0.807 173.951 174.900 -0.238 0.000 1.331 275 G CA -0.329 44.552 45.100 -0.366 0.000 0.890 275 G HN 0.969 nan 8.290 nan 0.000 0.572 276 W N 0.676 122.079 121.300 0.172 0.000 2.266 276 W HA 0.582 5.242 4.660 0.001 0.000 0.317 276 W C 0.624 177.422 176.519 0.464 0.000 1.310 276 W CA 0.504 58.007 57.345 0.262 0.000 1.207 276 W CB 0.464 29.960 29.460 0.059 0.000 1.199 276 W HN 0.613 nan 8.180 nan 0.000 0.544 277 F N 0.798 121.121 119.950 0.622 0.000 2.631 277 F HA 0.500 5.028 4.527 0.001 0.000 0.308 277 F C -0.990 174.846 175.800 0.061 0.000 1.097 277 F CA -1.758 56.439 58.000 0.328 0.000 0.952 277 F CB 1.367 40.406 39.000 0.064 0.000 1.307 277 F HN 0.296 nan 8.300 nan 0.000 0.450 278 Q N 1.956 121.570 119.800 -0.311 0.000 2.282 278 Q HA 0.780 5.121 4.340 0.001 0.000 0.260 278 Q C -1.978 173.885 176.000 -0.228 0.000 0.964 278 Q CA -0.930 54.463 55.803 -0.684 0.000 0.880 278 Q CB 2.241 30.232 28.738 -1.246 0.000 1.286 278 Q HN 0.780 nan 8.270 nan 0.000 0.445 279 V N 4.701 124.549 119.914 -0.109 0.000 2.524 279 V HA 0.268 4.388 4.120 0.001 0.000 0.297 279 V C -0.554 175.565 176.094 0.042 0.000 1.035 279 V CA -0.948 61.324 62.300 -0.048 0.000 0.867 279 V CB 1.695 33.436 31.823 -0.137 0.000 1.004 279 V HN 1.028 nan 8.190 nan 0.000 0.426 280 N N 3.779 122.483 118.700 0.006 0.000 2.714 280 N HA -0.211 4.530 4.740 0.001 0.000 0.252 280 N C 1.183 176.685 175.510 -0.013 0.000 1.014 280 N CA 1.547 54.607 53.050 0.017 0.000 0.735 280 N CB -0.705 37.821 38.487 0.064 0.000 0.924 280 N HN 1.656 nan 8.380 nan 0.000 0.540 281 G N -1.500 107.252 108.800 -0.080 0.000 2.153 281 G HA2 -0.351 3.610 3.960 0.001 0.000 0.252 281 G HA3 -0.351 3.610 3.960 0.001 0.000 0.252 281 G C 0.074 174.899 174.900 -0.124 0.000 0.994 281 G CA 1.052 46.090 45.100 -0.103 0.000 0.698 281 G HN 0.492 nan 8.290 nan 0.000 0.521 282 K N -1.141 119.171 120.400 -0.148 0.000 2.316 282 K HA 0.650 4.970 4.320 0.001 0.000 0.251 282 K C -0.706 175.699 176.600 -0.326 0.000 0.934 282 K CA -0.684 55.499 56.287 -0.174 0.000 0.802 282 K CB 1.108 33.532 32.500 -0.127 0.000 1.171 282 K HN 0.212 nan 8.250 nan 0.000 0.426 283 W N 2.685 123.887 121.300 -0.163 0.000 2.417 283 W HA 0.431 5.091 4.660 0.001 0.000 0.317 283 W C -0.561 175.750 176.519 -0.346 0.000 1.121 283 W CA -0.080 57.214 57.345 -0.085 0.000 1.208 283 W CB 0.861 30.371 29.460 0.083 0.000 1.253 283 W HN 0.421 nan 8.180 nan 0.000 0.533 284 Y N 1.523 121.878 120.300 0.092 0.000 2.553 284 Y HA 0.397 4.947 4.550 0.001 0.000 0.347 284 Y C -1.154 174.495 175.900 -0.419 0.000 1.019 284 Y CA -1.626 56.335 58.100 -0.233 0.000 1.032 284 Y CB 1.694 39.782 38.460 -0.620 0.000 1.284 284 Y HN 0.290 nan 8.280 nan 0.000 0.466 285 Y N 1.457 121.471 120.300 -0.476 0.000 2.350 285 Y HA 0.798 5.348 4.550 0.001 0.000 0.338 285 Y C -0.903 174.761 175.900 -0.393 0.000 0.961 285 Y CA -1.039 56.583 58.100 -0.797 0.000 1.100 285 Y CB 1.138 38.659 38.460 -1.564 0.000 1.179 285 Y HN 0.725 nan 8.280 nan 0.000 0.454 286 A N 5.864 128.313 122.820 -0.618 0.000 2.317 286 A HA 0.557 4.878 4.320 0.001 0.000 0.327 286 A C -1.430 175.707 177.584 -0.745 0.000 1.178 286 A CA -0.512 51.279 52.037 -0.410 0.000 0.817 286 A CB 0.293 19.287 19.000 -0.010 0.000 1.189 286 A HN 0.856 nan 8.150 nan 0.000 0.489 287 Y N 0.945 121.118 120.300 -0.211 0.000 2.220 287 Y HA 0.115 4.666 4.550 0.001 0.000 0.347 287 Y C 2.239 178.072 175.900 -0.112 0.000 1.311 287 Y CA 0.762 58.795 58.100 -0.112 0.000 1.593 287 Y CB 0.576 39.037 38.460 0.001 0.000 1.419 287 Y HN 0.834 nan 8.280 nan 0.000 0.614 288 S N -1.157 114.629 115.700 0.142 0.000 2.419 288 S HA -0.210 4.260 4.470 0.001 0.000 0.233 288 S C 1.774 176.395 174.600 0.035 0.000 1.016 288 S CA 1.107 59.348 58.200 0.067 0.000 0.974 288 S CB -0.923 62.320 63.200 0.072 0.000 0.786 288 S HN 0.703 nan 8.310 nan 0.000 0.492 289 S N 0.722 116.437 115.700 0.025 0.000 2.515 289 S HA 0.338 4.808 4.470 0.001 0.000 0.231 289 S C 1.780 176.352 174.600 -0.047 0.000 0.987 289 S CA 0.789 58.950 58.200 -0.065 0.000 0.936 289 S CB -0.795 62.372 63.200 -0.055 0.000 0.766 289 S HN 1.428 nan 8.310 nan 0.000 0.528 290 G N 0.832 109.651 108.800 0.033 0.000 2.234 290 G HA2 -0.127 3.833 3.960 0.001 0.000 0.235 290 G HA3 -0.127 3.833 3.960 0.001 0.000 0.235 290 G C 0.299 175.180 174.900 -0.032 0.000 0.997 290 G CA -0.109 45.061 45.100 0.118 0.000 0.623 290 G HN 1.408 nan 8.290 nan 0.000 0.514 291 A N 0.698 123.441 122.820 -0.129 0.000 2.524 291 A HA 0.576 4.897 4.320 0.001 0.000 0.250 291 A C 0.536 178.103 177.584 -0.029 0.000 1.078 291 A CA 0.434 52.318 52.037 -0.255 0.000 0.761 291 A CB 0.420 19.390 19.000 -0.049 0.000 1.012 291 A HN 1.575 nan 8.150 nan 0.000 0.500 292 L N 3.355 124.579 121.223 0.001 0.000 2.462 292 L HA 0.434 4.775 4.340 0.001 0.000 0.272 292 L C 0.797 177.725 176.870 0.097 0.000 1.166 292 L CA 0.477 55.390 54.840 0.122 0.000 0.880 292 L CB 0.403 42.637 42.059 0.291 0.000 1.142 292 L HN 0.799 nan 8.230 nan 0.000 0.473 293 A N 5.879 128.668 122.820 -0.052 0.000 2.492 293 A HA 0.532 4.853 4.320 0.001 0.000 0.254 293 A C -0.376 177.282 177.584 0.124 0.000 1.091 293 A CA 0.210 52.258 52.037 0.019 0.000 0.768 293 A CB -0.184 18.698 19.000 -0.197 0.000 1.028 293 A HN 1.150 nan 8.150 nan 0.000 0.498 294 V N 0.309 120.335 119.914 0.186 0.000 2.841 294 V HA 0.610 4.730 4.120 0.001 0.000 0.310 294 V C -0.020 176.189 176.094 0.191 0.000 1.090 294 V CA -0.895 61.529 62.300 0.206 0.000 0.930 294 V CB 0.970 32.960 31.823 0.278 0.000 1.014 294 V HN 1.028 nan 8.190 nan 0.000 0.425 295 N N 0.949 119.753 118.700 0.174 0.000 2.696 295 N HA -0.168 4.572 4.740 0.001 0.000 0.256 295 N C -0.094 175.467 175.510 0.085 0.000 1.031 295 N CA 1.279 54.392 53.050 0.105 0.000 0.730 295 N CB -0.568 37.940 38.487 0.035 0.000 0.894 295 N HN 1.198 nan 8.380 nan 0.000 0.544 296 T N -1.896 112.720 114.554 0.102 0.000 2.658 296 T HA 0.415 4.766 4.350 0.001 0.000 0.306 296 T C -1.282 173.479 174.700 0.102 0.000 1.544 296 T CA -0.302 61.855 62.100 0.095 0.000 0.991 296 T CB 1.695 70.635 68.868 0.120 0.000 1.774 296 T HN -0.027 nan 8.240 nan 0.000 0.479 297 T N 1.160 115.767 114.554 0.088 0.000 2.912 297 T HA 0.741 5.092 4.350 0.001 0.000 0.288 297 T C -1.166 173.571 174.700 0.061 0.000 1.030 297 T CA -0.488 61.663 62.100 0.085 0.000 1.020 297 T CB 1.480 70.379 68.868 0.053 0.000 1.056 297 T HN 0.494 nan 8.240 nan 0.000 0.480 298 V N 2.803 122.753 119.914 0.060 0.000 2.532 298 V HA 0.278 4.399 4.120 0.001 0.000 0.294 298 V C -0.700 175.435 176.094 0.069 0.000 1.036 298 V CA -0.964 61.307 62.300 -0.048 0.000 0.876 298 V CB 1.516 33.113 31.823 -0.376 0.000 1.012 298 V HN 1.042 nan 8.190 nan 0.000 0.432 299 D N 4.172 124.572 120.400 -0.001 0.000 2.737 299 D HA -0.216 4.425 4.640 0.001 0.000 0.233 299 D C 1.343 177.513 176.300 -0.216 0.000 1.155 299 D CA 1.903 55.890 54.000 -0.023 0.000 0.667 299 D CB -1.058 39.801 40.800 0.098 0.000 1.060 299 D HN 1.460 nan 8.370 nan 0.000 0.427 300 G N -1.428 107.254 108.800 -0.196 0.000 2.284 300 G HA2 -0.352 3.608 3.960 0.001 0.000 0.230 300 G HA3 -0.352 3.608 3.960 0.001 0.000 0.230 300 G C 0.127 174.853 174.900 -0.291 0.000 1.021 300 G CA 0.107 45.017 45.100 -0.317 0.000 0.619 300 G HN 0.424 nan 8.290 nan 0.000 0.510 301 Y N 2.681 122.985 120.300 0.006 0.000 2.336 301 Y HA 0.549 5.099 4.550 0.001 0.000 0.335 301 Y C 1.067 177.072 175.900 0.175 0.000 1.046 301 Y CA -0.184 57.953 58.100 0.063 0.000 1.198 301 Y CB 1.356 39.676 38.460 -0.233 0.000 1.182 301 Y HN 0.359 nan 8.280 nan 0.000 0.502 302 S N 2.645 118.560 115.700 0.359 0.000 2.646 302 S HA 0.806 5.277 4.470 0.001 0.000 0.276 302 S C -0.543 174.249 174.600 0.321 0.000 1.222 302 S CA -0.729 57.629 58.200 0.263 0.000 1.014 302 S CB 1.462 64.759 63.200 0.162 0.000 0.991 302 S HN 0.705 nan 8.310 nan 0.000 0.533 303 V N 0.497 120.546 119.914 0.225 0.000 2.686 303 V HA 0.573 4.693 4.120 0.001 0.000 0.306 303 V C -0.116 176.062 176.094 0.140 0.000 1.065 303 V CA -1.115 61.306 62.300 0.201 0.000 0.894 303 V CB 0.764 32.704 31.823 0.196 0.000 1.004 303 V HN 1.139 nan 8.190 nan 0.000 0.424 304 N N 2.528 121.295 118.700 0.111 0.000 2.332 304 N HA 0.112 4.853 4.740 0.001 0.000 0.282 304 N C 0.595 176.209 175.510 0.173 0.000 1.288 304 N CA -0.491 52.624 53.050 0.110 0.000 0.949 304 N CB 0.399 38.928 38.487 0.070 0.000 1.108 304 N HN 0.686 nan 8.380 nan 0.000 0.542 305 Y N 0.051 120.357 120.300 0.010 0.000 2.439 305 Y HA 0.042 4.592 4.550 0.001 0.000 0.292 305 Y C 1.322 177.212 175.900 -0.017 0.000 1.130 305 Y CA 0.816 58.923 58.100 0.013 0.000 1.254 305 Y CB -0.669 37.798 38.460 0.012 0.000 1.000 305 Y HN 0.501 nan 8.280 nan 0.000 0.554 306 N N -0.112 118.569 118.700 -0.033 0.000 2.467 306 N HA 0.043 4.783 4.740 0.001 0.000 0.184 306 N C 1.642 177.103 175.510 -0.080 0.000 1.106 306 N CA 1.111 54.048 53.050 -0.189 0.000 0.892 306 N CB -0.089 38.298 38.487 -0.166 0.000 0.969 306 N HN 0.455 nan 8.380 nan 0.000 0.454 307 G N 0.540 109.370 108.800 0.050 0.000 2.175 307 G HA2 -0.264 3.697 3.960 0.001 0.000 0.244 307 G HA3 -0.264 3.697 3.960 0.001 0.000 0.244 307 G C -0.182 174.761 174.900 0.072 0.000 0.982 307 G CA -0.130 45.056 45.100 0.143 0.000 0.641 307 G HN 0.408 nan 8.290 nan 0.000 0.527 308 E N -0.676 119.469 120.200 -0.090 0.000 2.373 308 E HA 0.337 4.688 4.350 0.001 0.000 0.267 308 E C 0.231 176.842 176.600 0.018 0.000 1.032 308 E CA -0.780 55.438 56.400 -0.304 0.000 0.889 308 E CB 0.684 30.231 29.700 -0.255 0.000 0.984 308 E HN 0.310 nan 8.360 nan 0.000 0.425 309 W N 4.000 125.233 121.300 -0.111 0.000 2.251 309 W HA 0.218 4.878 4.660 0.001 0.000 0.327 309 W C -1.297 175.212 176.519 -0.016 0.000 1.361 309 W CA -0.464 56.891 57.345 0.017 0.000 1.234 309 W CB 0.340 29.809 29.460 0.015 0.000 1.212 309 W HN 0.131 nan 8.180 nan 0.000 0.557 310 V N 7.808 127.687 119.914 -0.060 0.000 2.409 310 V HA 0.152 4.272 4.120 0.001 0.000 0.291 310 V C 0.263 176.141 176.094 -0.361 0.000 1.020 310 V CA -0.891 61.259 62.300 -0.250 0.000 0.848 310 V CB 1.172 32.963 31.823 -0.053 0.000 0.990 310 V HN 0.578 nan 8.190 nan 0.000 0.430 311 Q N 0.000 119.490 119.800 -0.516 0.000 2.315 311 Q HA 0.000 4.341 4.340 0.001 0.000 0.214 311 Q CA 0.000 55.599 55.803 -0.339 0.000 1.022 311 Q CB 0.000 28.515 28.738 -0.372 0.000 1.108 311 Q HN 0.000 nan 8.270 nan 0.000 0.481