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 3nzw_1_I DATA FIRST_RESID -8 DATA SEQUENCE SDPSSINGXG IVVAMTGKSC KAIACDLRLG SQSLGVSNKF EKIFHXYGHV DATA SEQUENCE FLGITGLATD VTTLNEMFRY KTNLYKLKEE RAIEPETFTQ LVSSSLYERR DATA SEQUENCE FGPYFVGPVV AGINGKPFIA GFDLIGCIDE ADFIVSGTAS DQLFGMCESL DATA SEQUENCE YEPNLEPEDL FETISQALLN AADRDALSGW GAVVYIIKXK DEVVKRYLKM DATA SEQUENCE RQD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -8 S HA 0.000 nan 4.470 nan 0.000 0.327 -8 S C 0.000 174.525 174.600 -0.125 0.000 1.055 -8 S CA 0.000 58.149 58.200 -0.084 0.000 1.107 -8 S CB 0.000 63.165 63.200 -0.059 0.000 0.593 -7 D N 4.059 124.396 120.400 -0.106 0.000 2.342 -7 D HA 0.304 4.944 4.640 0.000 0.000 0.260 -7 D C -1.968 174.228 176.300 -0.173 0.000 1.278 -7 D CA -1.712 52.212 54.000 -0.128 0.000 0.910 -7 D CB 1.292 42.052 40.800 -0.067 0.000 1.079 -7 D HN 0.007 nan 8.370 nan 0.000 0.496 -6 P HA -0.100 nan 4.420 nan 0.000 0.218 -6 P C 0.945 178.164 177.300 -0.135 0.000 1.146 -6 P CA 0.812 63.690 63.100 -0.370 0.000 0.813 -6 P CB 0.342 31.408 31.700 -1.056 0.000 0.778 -5 S N -1.868 113.790 115.700 -0.069 0.000 2.562 -5 S HA 0.067 4.537 4.470 0.000 0.000 0.221 -5 S C 1.431 176.041 174.600 0.018 0.000 0.975 -5 S CA 0.583 58.803 58.200 0.034 0.000 0.918 -5 S CB -0.311 62.936 63.200 0.079 0.000 0.772 -5 S HN 0.096 nan 8.310 nan 0.000 0.531 -4 S N 0.390 116.079 115.700 -0.019 0.000 2.629 -4 S HA 0.382 4.852 4.470 0.000 0.000 0.236 -4 S C 1.211 175.789 174.600 -0.035 0.000 1.010 -4 S CA -0.339 57.849 58.200 -0.020 0.000 0.981 -4 S CB 0.171 63.357 63.200 -0.023 0.000 0.919 -4 S HN 0.367 nan 8.310 nan 0.000 0.514 -3 I N 1.851 122.395 120.570 -0.042 0.000 2.277 -3 I HA -0.098 4.072 4.170 0.000 0.000 0.243 -3 I C 1.651 177.736 176.117 -0.054 0.000 1.094 -3 I CA 1.259 62.528 61.300 -0.052 0.000 1.393 -3 I CB -0.148 37.817 38.000 -0.058 0.000 1.078 -3 I HN 0.281 nan 8.210 nan 0.000 0.417 -2 N N -0.166 118.509 118.700 -0.041 0.000 2.409 -2 N HA 0.184 4.924 4.740 0.000 0.000 0.174 -2 N C 0.711 176.200 175.510 -0.036 0.000 1.037 -2 N CA 0.554 53.571 53.050 -0.055 0.000 0.898 -2 N CB 0.428 38.878 38.487 -0.062 0.000 1.010 -2 N HN 0.392 nan 8.380 nan 0.000 0.445 2 I N -2.128 118.482 120.570 0.068 0.000 2.994 2 I HA 0.913 5.083 4.170 0.000 0.000 0.306 2 I C -1.198 174.939 176.117 0.034 0.000 1.195 2 I CA -1.490 59.834 61.300 0.039 0.000 1.001 2 I CB 2.282 40.288 38.000 0.010 0.000 1.244 2 I HN 0.448 nan 8.210 nan 0.000 0.437 3 V N 3.533 123.458 119.914 0.018 0.000 2.932 3 V HA 0.688 4.808 4.120 0.000 0.000 0.307 3 V C -1.086 174.998 176.094 -0.017 0.000 1.147 3 V CA -0.656 61.653 62.300 0.015 0.000 0.951 3 V CB 2.450 34.303 31.823 0.050 0.000 1.031 3 V HN 0.679 nan 8.190 nan 0.000 0.426 4 V N 3.258 123.158 119.914 -0.023 0.000 2.851 4 V HA 0.977 5.097 4.120 0.000 0.000 0.307 4 V C -0.747 175.335 176.094 -0.020 0.000 1.129 4 V CA 0.162 62.435 62.300 -0.044 0.000 0.932 4 V CB 2.037 33.812 31.823 -0.080 0.000 1.024 4 V HN 1.395 nan 8.190 nan 0.000 0.426 5 A N 7.242 130.054 122.820 -0.013 0.000 2.386 5 A HA 0.992 5.312 4.320 0.000 0.000 0.311 5 A C -0.880 176.711 177.584 0.012 0.000 1.068 5 A CA -0.724 51.311 52.037 -0.003 0.000 0.743 5 A CB 1.992 20.988 19.000 -0.007 0.000 1.258 5 A HN 0.950 nan 8.150 nan 0.000 0.429 6 M N 1.339 120.957 119.600 0.029 0.000 2.501 6 M HA 0.436 4.916 4.480 0.000 0.000 0.293 6 M C -0.268 176.088 176.300 0.093 0.000 1.192 6 M CA -0.458 54.887 55.300 0.075 0.000 0.886 6 M CB 2.887 35.580 32.600 0.155 0.000 1.710 6 M HN 0.886 nan 8.290 nan 0.000 0.457 7 T N -0.561 114.072 114.554 0.133 0.000 2.902 7 T HA 0.887 5.237 4.350 0.000 0.000 0.283 7 T C -0.034 174.791 174.700 0.208 0.000 1.009 7 T CA -0.537 61.641 62.100 0.130 0.000 1.051 7 T CB 1.848 70.764 68.868 0.080 0.000 0.999 7 T HN 0.808 nan 8.240 nan 0.000 0.474 8 G N 0.843 109.718 108.800 0.124 0.000 3.166 8 G HA2 0.556 4.516 3.960 0.000 0.000 0.267 8 G HA3 0.556 4.516 3.960 0.000 0.000 0.267 8 G C -1.125 173.811 174.900 0.060 0.000 1.256 8 G CA -1.016 44.137 45.100 0.089 0.000 0.859 8 G HN 0.738 nan 8.290 nan 0.000 0.590 9 K N 1.008 121.429 120.400 0.036 0.000 2.292 9 K HA 0.352 4.672 4.320 0.000 0.000 0.290 9 K C 1.495 178.114 176.600 0.031 0.000 1.083 9 K CA 0.831 57.135 56.287 0.028 0.000 0.918 9 K CB 0.237 32.746 32.500 0.014 0.000 1.089 9 K HN 0.784 nan 8.250 nan 0.000 0.473 10 S N 2.486 118.205 115.700 0.030 0.000 2.396 10 S HA -0.436 4.034 4.470 0.000 0.000 0.476 10 S C 1.756 176.380 174.600 0.039 0.000 1.048 10 S CA 2.214 60.435 58.200 0.035 0.000 2.784 10 S CB -1.980 61.246 63.200 0.044 0.000 2.036 10 S HN 1.010 nan 8.310 nan 0.000 0.520 11 C N 3.282 122.610 119.300 0.046 0.000 2.673 11 C HA 0.553 5.013 4.460 0.000 0.000 0.274 11 C C 0.989 176.009 174.990 0.049 0.000 1.276 11 C CA -0.547 58.496 59.018 0.042 0.000 1.701 11 C CB -1.935 25.825 27.740 0.033 0.000 1.836 11 C HN 0.797 nan 8.230 nan 0.000 0.596 12 K N 2.241 122.483 120.400 -0.264 0.000 2.367 12 K HA 0.409 4.729 4.320 0.000 0.000 0.275 12 K C 0.582 177.063 176.600 -0.199 0.000 1.125 12 K CA 0.792 56.962 56.287 -0.196 0.000 1.133 12 K CB -0.338 32.099 32.500 -0.106 0.000 0.875 12 K HN 0.990 nan 8.250 nan 0.000 0.467 13 A N 3.158 125.983 122.820 0.008 0.000 2.484 13 A HA -0.192 4.128 4.320 0.000 0.000 0.676 13 A C -0.339 177.239 177.584 -0.010 0.000 0.757 13 A CA 0.460 52.498 52.037 0.002 0.000 0.894 13 A CB -0.708 18.318 19.000 0.044 0.000 3.675 13 A HN 0.968 nan 8.150 nan 0.000 0.549 14 I N 1.340 121.899 120.570 -0.017 0.000 2.534 14 I HA 0.714 4.884 4.170 0.000 0.000 0.288 14 I C 0.106 176.255 176.117 0.054 0.000 1.077 14 I CA 0.101 61.399 61.300 -0.003 0.000 1.051 14 I CB 1.666 39.639 38.000 -0.045 0.000 1.234 14 I HN 1.620 nan 8.210 nan 0.000 0.425 15 A N 6.059 128.895 122.820 0.026 0.000 2.479 15 A HA 0.947 5.267 4.320 0.000 0.000 0.296 15 A C -1.094 176.494 177.584 0.006 0.000 1.121 15 A CA -0.422 51.626 52.037 0.018 0.000 0.743 15 A CB 1.487 20.466 19.000 -0.035 0.000 1.323 15 A HN 1.055 nan 8.150 nan 0.000 0.415 16 C N 0.361 119.658 119.300 -0.006 0.000 3.285 16 C HA 0.806 5.266 4.460 0.000 0.000 0.325 16 C C -0.912 174.077 174.990 -0.001 0.000 1.304 16 C CA -0.548 58.469 59.018 -0.001 0.000 1.319 16 C CB 1.080 28.817 27.740 -0.005 0.000 1.640 16 C HN 1.052 nan 8.230 nan 0.000 0.477 17 D N 0.891 121.311 120.400 0.034 0.000 2.451 17 D HA 0.410 5.050 4.640 0.000 0.000 0.259 17 D C 0.417 176.778 176.300 0.102 0.000 1.201 17 D CA -0.860 53.181 54.000 0.067 0.000 1.028 17 D CB 0.658 41.512 40.800 0.089 0.000 1.095 17 D HN 0.700 nan 8.370 nan 0.000 0.539 18 L N -1.690 119.631 121.223 0.164 0.000 2.766 18 L HA 0.238 4.578 4.340 0.000 0.000 0.242 18 L C 1.329 178.399 176.870 0.333 0.000 1.136 18 L CA -0.519 54.450 54.840 0.215 0.000 0.933 18 L CB -0.009 42.166 42.059 0.193 0.000 1.241 18 L HN 0.226 nan 8.230 nan 0.000 0.522 19 R N 1.948 122.646 120.500 0.330 0.000 2.643 19 R HA 0.283 4.623 4.340 0.000 0.000 0.270 19 R C -0.928 175.523 176.300 0.252 0.000 1.061 19 R CA 0.108 56.411 56.100 0.339 0.000 1.107 19 R CB 0.706 31.100 30.300 0.156 0.000 0.999 19 R HN -0.048 nan 8.270 nan 0.000 0.460 20 L N 3.945 125.269 121.223 0.168 0.000 2.611 20 L HA 0.487 4.827 4.340 0.000 0.000 0.263 20 L C -1.166 175.671 176.870 -0.054 0.000 0.969 20 L CA 0.027 54.859 54.840 -0.013 0.000 0.894 20 L CB 1.101 43.066 42.059 -0.156 0.000 1.229 20 L HN 0.892 nan 8.230 nan 0.000 0.416 21 G N 1.725 110.455 108.800 -0.117 0.000 3.042 21 G HA2 0.568 4.528 3.960 0.000 0.000 0.278 21 G HA3 0.568 4.528 3.960 0.000 0.000 0.278 21 G C -1.324 173.509 174.900 -0.111 0.000 1.371 21 G CA -0.519 44.495 45.100 -0.144 0.000 1.009 21 G HN 0.457 nan 8.290 nan 0.000 0.523 22 S N -0.015 115.626 115.700 -0.098 0.000 2.539 22 S HA 0.449 4.919 4.470 0.000 0.000 0.235 22 S C 0.304 174.859 174.600 -0.075 0.000 1.326 22 S CA -0.296 57.859 58.200 -0.075 0.000 1.183 22 S CB -0.357 62.810 63.200 -0.055 0.000 1.073 22 S HN 0.700 nan 8.310 nan 0.000 0.480 23 Q N 1.376 121.130 119.800 -0.076 0.000 1.555 23 Q HA -0.240 4.100 4.340 0.000 0.000 0.344 23 Q C 1.522 177.468 176.000 -0.090 0.000 0.887 23 Q CA 1.929 57.689 55.803 -0.071 0.000 0.829 23 Q CB -2.317 26.387 28.738 -0.056 0.000 3.625 23 Q HN 0.985 nan 8.270 nan 0.000 0.622 24 S N 0.608 116.261 115.700 -0.078 0.000 2.453 24 S HA 0.006 4.476 4.470 0.000 0.000 0.231 24 S C 1.046 175.578 174.600 -0.113 0.000 1.005 24 S CA 0.973 59.119 58.200 -0.090 0.000 0.949 24 S CB -0.108 63.055 63.200 -0.061 0.000 0.774 24 S HN 0.346 nan 8.310 nan 0.000 0.510 25 L N 3.160 124.326 121.223 -0.096 0.000 2.385 25 L HA 0.589 4.929 4.340 0.000 0.000 0.281 25 L C 0.552 177.329 176.870 -0.154 0.000 1.106 25 L CA -0.132 54.654 54.840 -0.091 0.000 0.856 25 L CB 0.084 42.117 42.059 -0.043 0.000 1.186 25 L HN 0.208 nan 8.230 nan 0.000 0.453 26 G N 4.059 112.709 108.800 -0.250 0.000 2.406 26 G HA2 0.426 4.386 3.960 0.000 0.000 0.251 26 G HA3 0.426 4.386 3.960 0.000 0.000 0.251 26 G C 0.396 175.279 174.900 -0.028 0.000 1.271 26 G CA -0.299 44.493 45.100 -0.515 0.000 0.859 26 G HN 0.606 nan 8.290 nan 0.000 0.540 27 V N 1.386 121.350 119.914 0.083 0.000 3.090 27 V HA 0.259 4.379 4.120 0.000 0.000 0.237 27 V C 1.104 177.381 176.094 0.304 0.000 1.209 27 V CA 1.159 63.568 62.300 0.181 0.000 1.209 27 V CB 0.801 32.657 31.823 0.055 0.000 0.971 27 V HN 0.681 nan 8.190 nan 0.000 0.477 28 S N 1.072 117.008 115.700 0.394 0.000 2.575 28 S HA 0.382 4.852 4.470 0.000 0.000 0.278 28 S C -0.302 174.581 174.600 0.472 0.000 1.139 28 S CA -0.694 57.712 58.200 0.342 0.000 0.954 28 S CB 1.151 64.487 63.200 0.226 0.000 1.054 28 S HN 0.529 nan 8.310 nan 0.000 0.483 29 N N 3.437 122.268 118.700 0.217 0.000 2.321 29 N HA 0.218 4.958 4.740 0.000 0.000 0.242 29 N C -0.174 175.417 175.510 0.136 0.000 1.141 29 N CA -0.340 52.793 53.050 0.138 0.000 0.864 29 N CB 0.514 38.736 38.487 -0.442 0.000 1.100 29 N HN 0.483 nan 8.380 nan 0.000 0.510 30 K N 0.304 120.826 120.400 0.203 0.000 2.564 30 K HA 0.147 4.467 4.320 0.000 0.000 0.201 30 K C -0.850 175.896 176.600 0.243 0.000 1.086 30 K CA -0.405 55.995 56.287 0.188 0.000 1.062 30 K CB 0.486 33.066 32.500 0.133 0.000 0.849 30 K HN -0.009 nan 8.250 nan 0.000 0.529 31 F N 3.760 123.792 119.950 0.137 0.000 2.464 31 F HA 0.132 4.659 4.527 0.000 0.000 0.353 31 F C 0.159 176.017 175.800 0.098 0.000 1.191 31 F CA -0.530 57.546 58.000 0.127 0.000 1.147 31 F CB 0.073 39.156 39.000 0.138 0.000 1.294 31 F HN -0.046 nan 8.300 nan 0.000 0.583 32 E N 5.126 125.151 120.200 -0.291 0.000 2.343 32 E HA 0.131 4.481 4.350 0.000 0.000 0.269 32 E C 0.176 176.428 176.600 -0.580 0.000 1.047 32 E CA -0.349 55.866 56.400 -0.308 0.000 0.874 32 E CB 1.075 30.648 29.700 -0.212 0.000 1.033 32 E HN 0.590 nan 8.360 nan 0.000 0.409 33 K N 1.335 121.486 120.400 -0.415 0.000 2.413 33 K HA 0.255 4.575 4.320 0.000 0.000 0.204 33 K C -0.198 176.083 176.600 -0.531 0.000 1.041 33 K CA -0.101 55.953 56.287 -0.389 0.000 1.082 33 K CB 0.659 33.126 32.500 -0.055 0.000 0.871 33 K HN 0.325 nan 8.250 nan 0.000 0.535 34 I N 1.286 121.448 120.570 -0.679 0.000 2.412 34 I HA 0.410 4.580 4.170 0.000 0.000 0.296 34 I C -0.342 175.242 176.117 -0.887 0.000 0.987 34 I CA -0.617 60.373 61.300 -0.518 0.000 1.180 34 I CB 0.707 38.577 38.000 -0.217 0.000 1.340 34 I HN -0.107 nan 8.210 nan 0.000 0.455 35 F N 3.724 123.595 119.950 -0.133 0.000 2.650 35 F HA 0.587 5.114 4.527 0.000 0.000 0.320 35 F C 0.157 175.585 175.800 -0.620 0.000 1.091 35 F CA -0.731 57.066 58.000 -0.337 0.000 0.962 35 F CB 1.578 40.392 39.000 -0.310 0.000 1.363 35 F HN 0.637 nan 8.300 nan 0.000 0.482 39 G N 2.129 110.911 108.800 -0.030 0.000 2.561 39 G HA2 -0.371 3.589 3.960 0.000 0.000 0.289 39 G HA3 -0.371 3.589 3.960 0.000 0.000 0.289 39 G C 0.641 175.532 174.900 -0.016 0.000 1.169 39 G CA 0.707 45.827 45.100 0.034 0.000 0.980 39 G HN 1.295 nan 8.290 nan 0.000 0.550 40 H N 0.332 119.355 119.070 -0.079 0.000 2.529 40 H HA 0.501 5.057 4.556 0.000 0.000 0.277 40 H C 0.536 175.849 175.328 -0.025 0.000 1.004 40 H CA 0.645 56.671 56.048 -0.038 0.000 1.167 40 H CB -0.478 29.306 29.762 0.036 0.000 1.445 40 H HN 0.455 nan 8.280 nan 0.000 0.554 41 V N 2.186 121.804 119.914 -0.494 0.000 2.394 41 V HA 0.212 4.332 4.120 0.000 0.000 0.282 41 V C -0.502 175.342 176.094 -0.417 0.000 1.031 41 V CA -0.512 61.556 62.300 -0.386 0.000 0.881 41 V CB 0.686 32.181 31.823 -0.547 0.000 0.982 41 V HN 0.048 nan 8.190 nan 0.000 0.451 42 F N 5.064 124.917 119.950 -0.161 0.000 2.422 42 F HA 0.706 5.233 4.527 0.000 0.000 0.333 42 F C -0.147 175.647 175.800 -0.010 0.000 1.095 42 F CA -0.754 57.157 58.000 -0.148 0.000 1.038 42 F CB 1.741 40.623 39.000 -0.196 0.000 1.156 42 F HN 0.309 nan 8.300 nan 0.000 0.483 43 L N 2.585 123.908 121.223 0.166 0.000 2.406 43 L HA 0.821 5.161 4.340 0.000 0.000 0.272 43 L C -0.487 176.559 176.870 0.294 0.000 0.980 43 L CA -0.146 54.888 54.840 0.323 0.000 0.831 43 L CB 1.606 43.976 42.059 0.519 0.000 1.253 43 L HN 0.599 nan 8.230 nan 0.000 0.406 44 G N 5.495 114.441 108.800 0.244 0.000 2.388 44 G HA2 0.709 4.669 3.960 0.000 0.000 0.330 44 G HA3 0.709 4.669 3.960 0.000 0.000 0.330 44 G C -1.105 173.946 174.900 0.252 0.000 1.142 44 G CA -0.483 44.722 45.100 0.175 0.000 0.908 44 G HN 0.595 nan 8.290 nan 0.000 0.473 45 I N 1.509 122.239 120.570 0.266 0.000 2.512 45 I HA 0.326 4.496 4.170 0.000 0.000 0.287 45 I C 0.292 176.551 176.117 0.236 0.000 1.069 45 I CA -0.771 60.695 61.300 0.276 0.000 1.056 45 I CB 2.475 40.676 38.000 0.335 0.000 1.229 45 I HN 0.628 nan 8.210 nan 0.000 0.429 46 T N 1.730 116.403 114.554 0.198 0.000 2.937 46 T HA 0.960 5.310 4.350 0.000 0.000 0.283 46 T C 0.313 175.127 174.700 0.191 0.000 1.012 46 T CA 0.022 62.232 62.100 0.183 0.000 0.997 46 T CB 2.104 71.053 68.868 0.135 0.000 1.136 46 T HN 1.215 nan 8.240 nan 0.000 0.551 47 G N 0.212 109.117 108.800 0.176 0.000 2.378 47 G HA2 0.119 4.079 3.960 0.000 0.000 0.198 47 G HA3 0.119 4.079 3.960 0.000 0.000 0.198 47 G C -0.934 174.068 174.900 0.169 0.000 1.223 47 G CA -0.496 44.709 45.100 0.175 0.000 1.088 47 G HN 1.181 nan 8.290 nan 0.000 0.530 48 L N 1.859 123.195 121.223 0.188 0.000 2.562 48 L HA 0.563 4.903 4.340 0.000 0.000 0.271 48 L C 2.139 179.103 176.870 0.156 0.000 1.167 48 L CA 1.561 56.492 54.840 0.152 0.000 0.917 48 L CB 0.500 42.684 42.059 0.208 0.000 1.187 48 L HN 1.714 nan 8.230 nan 0.000 0.482 49 A N 3.528 126.402 122.820 0.091 0.000 1.927 49 A HA -0.261 4.059 4.320 0.000 0.000 0.220 49 A C 2.156 179.829 177.584 0.148 0.000 1.185 49 A CA 2.370 54.461 52.037 0.090 0.000 0.639 49 A CB -1.001 17.848 19.000 -0.251 0.000 0.820 49 A HN 0.871 nan 8.150 nan 0.000 0.451 50 T N -1.011 113.597 114.554 0.091 0.000 2.759 50 T HA -0.160 4.190 4.350 0.000 0.000 0.269 50 T C 1.450 176.212 174.700 0.104 0.000 1.042 50 T CA 1.991 64.149 62.100 0.096 0.000 1.140 50 T CB -0.548 68.367 68.868 0.079 0.000 0.864 50 T HN 0.483 nan 8.240 nan 0.000 0.455 51 D N 0.243 120.722 120.400 0.131 0.000 2.194 51 D HA 0.029 4.669 4.640 0.000 0.000 0.204 51 D C 2.249 178.551 176.300 0.003 0.000 0.964 51 D CA 0.510 54.558 54.000 0.080 0.000 0.846 51 D CB -0.419 40.495 40.800 0.191 0.000 0.962 51 D HN 0.295 nan 8.370 nan 0.000 0.490 52 V N 0.973 120.966 119.914 0.131 0.000 2.255 52 V HA -0.261 3.859 4.120 0.000 0.000 0.247 52 V C 2.438 178.568 176.094 0.060 0.000 1.051 52 V CA 2.044 64.452 62.300 0.180 0.000 1.018 52 V CB -0.789 31.272 31.823 0.397 0.000 0.641 52 V HN 0.242 nan 8.190 nan 0.000 0.445 53 T N -0.701 113.930 114.554 0.129 0.000 2.674 53 T HA -0.217 4.133 4.350 0.000 0.000 0.265 53 T C 1.952 176.582 174.700 -0.117 0.000 1.039 53 T CA 2.169 64.289 62.100 0.032 0.000 1.150 53 T CB -0.487 68.465 68.868 0.139 0.000 0.864 53 T HN 0.530 nan 8.240 nan 0.000 0.427 54 T N 2.417 116.905 114.554 -0.110 0.000 2.684 54 T HA -0.010 4.340 4.350 0.000 0.000 0.267 54 T C 1.983 176.454 174.700 -0.382 0.000 1.036 54 T CA 0.979 62.958 62.100 -0.201 0.000 1.148 54 T CB -0.522 68.248 68.868 -0.163 0.000 0.863 54 T HN 0.228 nan 8.240 nan 0.000 0.436 55 L N 1.177 122.115 121.223 -0.476 0.000 2.083 55 L HA -0.125 4.215 4.340 0.000 0.000 0.209 55 L C 2.619 179.191 176.870 -0.496 0.000 1.083 55 L CA 1.257 55.709 54.840 -0.645 0.000 0.752 55 L CB -0.571 41.201 42.059 -0.477 0.000 0.899 55 L HN 0.311 nan 8.230 nan 0.000 0.433 56 N N 0.473 118.951 118.700 -0.370 0.000 2.120 56 N HA -0.220 4.520 4.740 0.000 0.000 0.188 56 N C 1.689 177.075 175.510 -0.207 0.000 1.024 56 N CA 1.549 54.380 53.050 -0.364 0.000 0.852 56 N CB 0.030 37.862 38.487 -1.092 0.000 1.003 56 N HN 0.303 nan 8.380 nan 0.000 0.424 57 E N -0.373 119.687 120.200 -0.233 0.000 2.150 57 E HA -0.175 4.175 4.350 0.000 0.000 0.193 57 E C 1.919 178.428 176.600 -0.152 0.000 0.985 57 E CA 0.884 57.206 56.400 -0.129 0.000 0.814 57 E CB -0.161 29.476 29.700 -0.104 0.000 0.752 57 E HN 0.515 nan 8.360 nan 0.000 0.466 58 M N -0.026 119.365 119.600 -0.348 0.000 2.132 58 M HA -0.117 4.363 4.480 0.000 0.000 0.263 58 M C 1.490 177.554 176.300 -0.394 0.000 1.065 58 M CA 1.609 56.620 55.300 -0.481 0.000 1.122 58 M CB 0.031 32.171 32.600 -0.766 0.000 1.365 58 M HN 0.074 nan 8.290 nan 0.000 0.411 59 F N -0.440 119.370 119.950 -0.233 0.000 2.367 59 F HA -0.040 4.487 4.527 0.000 0.000 0.298 59 F C 2.639 178.123 175.800 -0.527 0.000 1.094 59 F CA 0.574 58.353 58.000 -0.369 0.000 1.409 59 F CB -0.328 38.419 39.000 -0.422 0.000 1.064 59 F HN 0.183 nan 8.300 nan 0.000 0.528 60 R N -0.230 120.196 120.500 -0.122 0.000 2.066 60 R HA -0.230 4.110 4.340 0.000 0.000 0.232 60 R C 2.307 178.649 176.300 0.071 0.000 1.131 60 R CA 1.575 57.701 56.100 0.042 0.000 0.955 60 R CB -0.724 29.676 30.300 0.166 0.000 0.851 60 R HN 0.293 nan 8.270 nan 0.000 0.432 61 Y N 1.613 121.873 120.300 -0.067 0.000 2.128 61 Y HA -0.212 4.338 4.550 0.000 0.000 0.284 61 Y C 1.717 177.603 175.900 -0.023 0.000 1.154 61 Y CA 1.917 59.990 58.100 -0.045 0.000 1.149 61 Y CB -0.037 38.380 38.460 -0.071 0.000 0.976 61 Y HN -0.001 nan 8.280 nan 0.000 0.505 62 K N -0.945 119.649 120.400 0.324 0.000 2.103 62 K HA -0.092 4.228 4.320 0.000 0.000 0.204 62 K C 2.048 178.752 176.600 0.173 0.000 1.052 62 K CA 1.745 58.187 56.287 0.258 0.000 0.945 62 K CB -0.375 32.235 32.500 0.184 0.000 0.722 62 K HN 0.496 nan 8.250 nan 0.000 0.443 63 T N -0.366 114.229 114.554 0.069 0.000 2.915 63 T HA -0.056 4.294 4.350 0.000 0.000 0.269 63 T C 1.655 176.416 174.700 0.101 0.000 1.071 63 T CA 0.956 63.072 62.100 0.027 0.000 1.132 63 T CB -0.158 68.624 68.868 -0.144 0.000 0.878 63 T HN 0.009 nan 8.240 nan 0.000 0.479 64 N N 1.652 120.395 118.700 0.072 0.000 2.080 64 N HA 0.099 4.839 4.740 0.000 0.000 0.189 64 N C 1.901 177.441 175.510 0.050 0.000 1.036 64 N CA 1.039 54.116 53.050 0.045 0.000 0.846 64 N CB -0.577 37.900 38.487 -0.016 0.000 1.015 64 N HN 0.376 nan 8.380 nan 0.000 0.423 65 L N -0.388 120.861 121.223 0.044 0.000 2.046 65 L HA -0.199 4.141 4.340 0.000 0.000 0.208 65 L C 2.280 179.208 176.870 0.097 0.000 1.077 65 L CA 1.136 56.001 54.840 0.041 0.000 0.747 65 L CB -0.575 41.514 42.059 0.050 0.000 0.896 65 L HN 0.181 nan 8.230 nan 0.000 0.432 66 Y N 1.154 121.469 120.300 0.026 0.000 2.165 66 Y HA -0.343 4.207 4.550 0.000 0.000 0.286 66 Y C 2.740 178.652 175.900 0.021 0.000 1.155 66 Y CA 2.018 60.136 58.100 0.030 0.000 1.164 66 Y CB -0.142 38.344 38.460 0.043 0.000 0.978 66 Y HN 0.017 nan 8.280 nan 0.000 0.513 67 K N 0.012 120.570 120.400 0.263 0.000 2.057 67 K HA -0.157 4.163 4.320 0.000 0.000 0.206 67 K C 2.037 178.657 176.600 0.034 0.000 1.050 67 K CA 1.625 58.007 56.287 0.159 0.000 0.935 67 K CB -0.329 32.257 32.500 0.144 0.000 0.715 67 K HN 0.428 nan 8.250 nan 0.000 0.439 68 L N 0.683 121.917 121.223 0.019 0.000 2.083 68 L HA -0.205 4.135 4.340 0.000 0.000 0.209 68 L C 2.308 179.153 176.870 -0.041 0.000 1.083 68 L CA 1.464 56.297 54.840 -0.011 0.000 0.752 68 L CB -0.200 41.850 42.059 -0.015 0.000 0.899 68 L HN 0.155 nan 8.230 nan 0.000 0.433 69 K N -0.680 119.677 120.400 -0.073 0.000 2.044 69 K HA -0.047 4.273 4.320 0.000 0.000 0.204 69 K C 2.017 178.525 176.600 -0.153 0.000 1.045 69 K CA 0.689 56.912 56.287 -0.107 0.000 0.951 69 K CB 0.034 32.462 32.500 -0.121 0.000 0.738 69 K HN 0.156 nan 8.250 nan 0.000 0.443 70 E N 1.040 121.081 120.200 -0.265 0.000 2.208 70 E HA -0.123 4.227 4.350 0.000 0.000 0.193 70 E C -0.219 176.308 176.600 -0.121 0.000 0.988 70 E CA 0.563 56.795 56.400 -0.280 0.000 0.828 70 E CB 0.084 29.436 29.700 -0.580 0.000 0.763 70 E HN 0.278 nan 8.360 nan 0.000 0.478 71 E N 0.180 120.337 120.200 -0.071 0.000 2.553 71 E HA -0.225 4.125 4.350 0.000 0.000 0.264 71 E C -0.085 176.524 176.600 0.015 0.000 1.068 71 E CA 0.606 56.995 56.400 -0.018 0.000 0.774 71 E CB -1.411 28.276 29.700 -0.023 0.000 1.349 71 E HN 0.367 nan 8.360 nan 0.000 0.404 72 R N -2.063 118.468 120.500 0.052 0.000 2.709 72 R HA 0.731 5.071 4.340 0.000 0.000 0.270 72 R C -1.237 175.182 176.300 0.198 0.000 1.038 72 R CA -0.456 55.706 56.100 0.103 0.000 0.872 72 R CB 0.909 31.267 30.300 0.096 0.000 1.259 72 R HN 0.063 nan 8.270 nan 0.000 0.473 73 A N 2.396 125.333 122.820 0.194 0.000 2.388 73 A HA 0.386 4.706 4.320 0.000 0.000 0.257 73 A C 0.208 177.927 177.584 0.225 0.000 1.095 73 A CA -0.729 51.437 52.037 0.214 0.000 0.791 73 A CB 0.281 19.415 19.000 0.223 0.000 1.029 73 A HN 0.718 nan 8.150 nan 0.000 0.489 74 I N 1.472 122.070 120.570 0.046 0.000 2.752 74 I HA 0.065 4.235 4.170 0.000 0.000 0.287 74 I C 0.231 176.267 176.117 -0.135 0.000 1.188 74 I CA 0.110 61.279 61.300 -0.218 0.000 1.427 74 I CB 0.474 38.068 38.000 -0.677 0.000 1.365 74 I HN 0.628 nan 8.210 nan 0.000 0.585 75 E N 7.745 127.903 120.200 -0.071 0.000 2.280 75 E HA 0.250 4.600 4.350 0.000 0.000 0.264 75 E C -1.897 174.617 176.600 -0.143 0.000 1.064 75 E CA -1.835 54.536 56.400 -0.049 0.000 0.900 75 E CB 0.595 30.313 29.700 0.029 0.000 1.123 75 E HN 0.413 nan 8.360 nan 0.000 0.418 76 P HA -0.184 nan 4.420 nan 0.000 0.214 76 P C 0.724 177.746 177.300 -0.463 0.000 1.163 76 P CA 1.558 64.530 63.100 -0.213 0.000 0.889 76 P CB 0.350 31.949 31.700 -0.168 0.000 0.790 77 E N -1.168 118.615 120.200 -0.695 0.000 2.077 77 E HA -0.134 4.216 4.350 0.000 0.000 0.193 77 E C 2.009 178.459 176.600 -0.249 0.000 0.989 77 E CA 1.761 57.772 56.400 -0.648 0.000 0.800 77 E CB -1.359 28.079 29.700 -0.437 0.000 0.746 77 E HN 0.244 nan 8.360 nan 0.000 0.452 78 T N 0.491 114.953 114.554 -0.154 0.000 2.777 78 T HA -0.117 4.233 4.350 0.000 0.000 0.266 78 T C 1.503 176.153 174.700 -0.084 0.000 1.040 78 T CA 0.975 63.026 62.100 -0.082 0.000 1.141 78 T CB -0.415 68.420 68.868 -0.056 0.000 0.868 78 T HN 0.127 nan 8.240 nan 0.000 0.444 79 F N 2.208 122.010 119.950 -0.246 0.000 2.171 79 F HA -0.129 4.398 4.527 0.000 0.000 0.300 79 F C 2.423 178.120 175.800 -0.172 0.000 1.090 79 F CA 1.144 58.986 58.000 -0.262 0.000 1.293 79 F CB -0.927 37.918 39.000 -0.259 0.000 1.013 79 F HN 0.057 nan 8.300 nan 0.000 0.486 80 T N 0.361 114.873 114.554 -0.070 0.000 2.720 80 T HA -0.205 4.145 4.350 0.000 0.000 0.268 80 T C 1.882 176.601 174.700 0.032 0.000 1.037 80 T CA 1.557 63.724 62.100 0.113 0.000 1.144 80 T CB -0.189 68.838 68.868 0.266 0.000 0.864 80 T HN 0.279 nan 8.240 nan 0.000 0.444 81 Q N 0.364 120.137 119.800 -0.045 0.000 2.119 81 Q HA 0.047 4.387 4.340 0.000 0.000 0.201 81 Q C 2.406 178.332 176.000 -0.124 0.000 0.972 81 Q CA 0.803 56.582 55.803 -0.040 0.000 0.847 81 Q CB -0.698 28.023 28.738 -0.028 0.000 0.903 81 Q HN 0.407 nan 8.270 nan 0.000 0.433 82 L N 0.249 121.331 121.223 -0.235 0.000 2.083 82 L HA -0.114 4.227 4.340 0.000 0.000 0.209 82 L C 2.134 178.792 176.870 -0.353 0.000 1.083 82 L CA 1.242 55.927 54.840 -0.258 0.000 0.752 82 L CB -0.505 41.379 42.059 -0.293 0.000 0.899 82 L HN -0.078 nan 8.230 nan 0.000 0.433 83 V N -1.153 118.330 119.914 -0.719 0.000 2.295 83 V HA -0.270 3.850 4.120 0.000 0.000 0.246 83 V C 2.718 178.544 176.094 -0.447 0.000 1.049 83 V CA 1.825 63.631 62.300 -0.822 0.000 1.024 83 V CB -0.820 30.143 31.823 -1.434 0.000 0.648 83 V HN 0.617 nan 8.190 nan 0.000 0.447 84 S N 0.686 116.193 115.700 -0.321 0.000 2.359 84 S HA -0.241 4.229 4.470 0.000 0.000 0.223 84 S C 2.306 176.903 174.600 -0.006 0.000 1.039 84 S CA 2.424 60.587 58.200 -0.061 0.000 1.042 84 S CB -0.448 62.812 63.200 0.100 0.000 0.915 84 S HN 0.828 nan 8.310 nan 0.000 0.439 85 S N 0.338 116.028 115.700 -0.018 0.000 2.402 85 S HA -0.001 4.469 4.470 0.000 0.000 0.229 85 S C 2.022 176.647 174.600 0.042 0.000 1.021 85 S CA 1.352 59.569 58.200 0.028 0.000 0.974 85 S CB -0.719 62.487 63.200 0.009 0.000 0.800 85 S HN 0.458 nan 8.310 nan 0.000 0.484 86 S N 1.976 117.686 115.700 0.017 0.000 2.402 86 S HA 0.161 4.631 4.470 0.000 0.000 0.229 86 S C 1.760 176.385 174.600 0.042 0.000 1.021 86 S CA 1.113 59.331 58.200 0.031 0.000 0.974 86 S CB -0.484 62.764 63.200 0.079 0.000 0.800 86 S HN 0.451 nan 8.310 nan 0.000 0.484 87 L N -0.688 120.557 121.223 0.036 0.000 2.044 87 L HA -0.041 4.299 4.340 0.000 0.000 0.205 87 L C 2.254 179.119 176.870 -0.007 0.000 1.075 87 L CA 1.339 56.202 54.840 0.039 0.000 0.747 87 L CB -0.554 41.511 42.059 0.010 0.000 0.903 87 L HN 0.290 nan 8.230 nan 0.000 0.435 88 Y N 1.040 121.295 120.300 -0.074 0.000 2.403 88 Y HA -0.271 4.279 4.550 0.000 0.000 0.291 88 Y C 2.538 178.364 175.900 -0.124 0.000 1.143 88 Y CA 1.568 59.604 58.100 -0.105 0.000 1.257 88 Y CB -0.072 38.342 38.460 -0.077 0.000 0.984 88 Y HN 0.255 nan 8.280 nan 0.000 0.550 89 E N -0.167 120.019 120.200 -0.024 0.000 2.333 89 E HA -0.156 4.194 4.350 0.000 0.000 0.198 89 E C 0.939 177.432 176.600 -0.178 0.000 1.007 89 E CA 0.526 56.888 56.400 -0.064 0.000 0.845 89 E CB 0.116 29.807 29.700 -0.015 0.000 0.766 89 E HN 0.190 nan 8.360 nan 0.000 0.507 90 R N 0.346 120.690 120.500 -0.260 0.000 2.700 90 R HA 0.119 4.459 4.340 0.000 0.000 0.377 90 R C 1.177 177.213 176.300 -0.440 0.000 1.130 90 R CA -0.142 55.758 56.100 -0.334 0.000 1.055 90 R CB 0.239 30.279 30.300 -0.434 0.000 1.387 90 R HN 0.041 nan 8.270 nan 0.000 0.580 91 R N 0.497 120.620 120.500 -0.628 0.000 2.140 91 R HA -0.145 4.195 4.340 0.000 0.000 0.250 91 R C 0.627 176.392 176.300 -0.893 0.000 1.150 91 R CA 1.974 57.498 56.100 -0.960 0.000 0.966 91 R CB -0.369 29.029 30.300 -1.504 0.000 0.869 91 R HN 0.184 nan 8.270 nan 0.000 0.445 92 F N -1.777 118.027 119.950 -0.245 0.000 2.639 92 F HA 0.406 4.933 4.527 0.000 0.000 0.300 92 F C 0.815 176.518 175.800 -0.162 0.000 1.109 92 F CA 0.133 58.031 58.000 -0.169 0.000 1.335 92 F CB 1.391 40.316 39.000 -0.125 0.000 1.014 92 F HN 0.190 nan 8.300 nan 0.000 0.537 93 G N 1.630 110.340 108.800 -0.150 0.000 4.775 93 G HA2 0.165 4.125 3.960 0.000 0.000 0.222 93 G HA3 0.165 4.125 3.960 0.000 0.000 0.222 93 G C -2.822 171.831 174.900 -0.411 0.000 0.974 93 G CA -0.666 44.317 45.100 -0.196 0.000 0.614 93 G HN -0.154 nan 8.290 nan 0.000 0.427 94 P HA 0.121 nan 4.420 nan 0.000 0.270 94 P C -0.801 175.982 177.300 -0.862 0.000 1.223 94 P CA -0.031 62.697 63.100 -0.620 0.000 0.785 94 P CB 1.182 32.588 31.700 -0.490 0.000 0.923 95 Y N 0.118 120.124 120.300 -0.490 0.000 2.316 95 Y HA 0.211 4.761 4.550 0.000 0.000 0.331 95 Y C 0.780 176.419 175.900 -0.435 0.000 1.083 95 Y CA -0.467 57.403 58.100 -0.384 0.000 1.206 95 Y CB 0.276 38.621 38.460 -0.191 0.000 1.195 95 Y HN 0.171 nan 8.280 nan 0.000 0.497 96 F N 4.143 124.189 119.950 0.160 0.000 2.605 96 F HA 0.331 4.858 4.527 0.000 0.000 0.352 96 F C 0.185 176.057 175.800 0.121 0.000 1.236 96 F CA -0.600 57.465 58.000 0.108 0.000 1.267 96 F CB -0.433 38.613 39.000 0.075 0.000 1.632 96 F HN 0.165 nan 8.300 nan 0.000 0.639 97 V N -1.204 118.835 119.914 0.209 0.000 3.160 97 V HA 1.017 5.137 4.120 0.000 0.000 0.310 97 V C -0.125 176.073 176.094 0.174 0.000 1.181 97 V CA -1.092 61.320 62.300 0.188 0.000 1.047 97 V CB 1.819 33.733 31.823 0.151 0.000 1.068 97 V HN 0.365 nan 8.190 nan 0.000 0.441 98 G N 1.386 110.293 108.800 0.179 0.000 3.764 98 G HA2 0.673 4.633 3.960 0.000 0.000 0.333 98 G HA3 0.673 4.633 3.960 0.000 0.000 0.333 98 G C -2.981 172.049 174.900 0.216 0.000 1.551 98 G CA -1.446 43.765 45.100 0.185 0.000 0.995 98 G HN 0.618 nan 8.290 nan 0.000 0.485 99 P HA 0.395 nan 4.420 nan 0.000 0.272 99 P C -0.360 177.207 177.300 0.445 0.000 1.223 99 P CA -0.320 62.974 63.100 0.324 0.000 0.784 99 P CB 1.837 33.634 31.700 0.162 0.000 0.923 100 V N 2.555 122.690 119.914 0.370 0.000 2.711 100 V HA 0.246 4.366 4.120 0.000 0.000 0.304 100 V C -0.340 175.943 176.094 0.315 0.000 1.097 100 V CA -0.607 61.857 62.300 0.274 0.000 0.906 100 V CB 2.342 34.249 31.823 0.141 0.000 1.015 100 V HN 0.180 nan 8.190 nan 0.000 0.427 101 V N 3.595 123.702 119.914 0.322 0.000 2.483 101 V HA 0.936 5.056 4.120 0.000 0.000 0.295 101 V C 0.259 176.513 176.094 0.266 0.000 1.035 101 V CA -0.197 62.327 62.300 0.374 0.000 0.896 101 V CB 1.749 33.890 31.823 0.531 0.000 0.986 101 V HN 1.074 nan 8.190 nan 0.000 0.447 102 A N 3.181 126.161 122.820 0.267 0.000 2.486 102 A HA 1.035 5.355 4.320 0.000 0.000 0.300 102 A C -0.161 177.573 177.584 0.249 0.000 1.048 102 A CA 0.049 52.206 52.037 0.201 0.000 0.696 102 A CB 2.083 21.136 19.000 0.087 0.000 1.278 102 A HN 1.571 nan 8.150 nan 0.000 0.405 103 G N -0.236 108.707 108.800 0.238 0.000 2.322 103 G HA2 0.506 4.466 3.960 0.000 0.000 0.295 103 G HA3 0.506 4.466 3.960 0.000 0.000 0.295 103 G C -1.818 173.225 174.900 0.238 0.000 1.369 103 G CA -0.608 44.635 45.100 0.239 0.000 0.821 103 G HN 0.850 nan 8.290 nan 0.000 0.536 104 I N 1.619 122.339 120.570 0.250 0.000 2.436 104 I HA 0.261 4.431 4.170 0.000 0.000 0.289 104 I C 1.138 177.398 176.117 0.239 0.000 1.010 104 I CA -0.926 60.501 61.300 0.212 0.000 1.098 104 I CB 1.894 39.985 38.000 0.151 0.000 1.266 104 I HN 0.642 nan 8.210 nan 0.000 0.434 105 N N 4.954 123.759 118.700 0.175 0.000 2.025 105 N HA -0.109 4.631 4.740 0.000 0.000 0.194 105 N C 1.558 177.120 175.510 0.086 0.000 1.069 105 N CA 2.220 55.356 53.050 0.143 0.000 0.855 105 N CB 0.078 38.616 38.487 0.085 0.000 1.054 105 N HN 0.823 nan 8.380 nan 0.000 0.427 106 G N 0.462 109.287 108.800 0.042 0.000 2.985 106 G HA2 -0.029 3.931 3.960 0.000 0.000 0.209 106 G HA3 -0.029 3.931 3.960 0.000 0.000 0.209 106 G C 0.580 175.518 174.900 0.064 0.000 1.165 106 G CA -0.292 44.835 45.100 0.045 0.000 0.776 106 G HN 0.385 nan 8.290 nan 0.000 0.541 107 K N 1.446 121.892 120.400 0.077 0.000 2.368 107 K HA 0.268 4.588 4.320 0.000 0.000 0.282 107 K C -2.589 174.091 176.600 0.135 0.000 1.035 107 K CA -1.510 54.834 56.287 0.096 0.000 0.973 107 K CB 0.882 33.441 32.500 0.099 0.000 0.957 107 K HN -0.083 nan 8.250 nan 0.000 0.474 108 P HA 0.107 nan 4.420 nan 0.000 0.275 108 P C -1.381 176.038 177.300 0.198 0.000 1.227 108 P CA -0.073 63.112 63.100 0.141 0.000 0.781 108 P CB 0.338 32.093 31.700 0.091 0.000 0.906 109 F N 4.222 124.200 119.950 0.046 0.000 2.581 109 F HA 0.670 5.197 4.527 0.000 0.000 0.311 109 F C -1.172 174.644 175.800 0.028 0.000 1.113 109 F CA -0.834 57.186 58.000 0.034 0.000 0.935 109 F CB 1.201 40.229 39.000 0.046 0.000 1.232 109 F HN 0.210 nan 8.300 nan 0.000 0.445 110 I N 2.483 122.586 120.570 -0.779 0.000 2.827 110 I HA 1.001 5.171 4.170 0.000 0.000 0.298 110 I C -1.623 174.056 176.117 -0.729 0.000 1.235 110 I CA -0.938 60.086 61.300 -0.460 0.000 1.021 110 I CB 1.957 39.810 38.000 -0.246 0.000 1.259 110 I HN 0.820 nan 8.210 nan 0.000 0.427 111 A N 2.646 125.250 122.820 -0.359 0.000 2.604 111 A HA 0.934 5.254 4.320 0.000 0.000 0.295 111 A C -0.768 176.553 177.584 -0.438 0.000 1.067 111 A CA -0.163 51.623 52.037 -0.418 0.000 0.683 111 A CB 1.426 20.227 19.000 -0.332 0.000 1.281 111 A HN 1.293 nan 8.150 nan 0.000 0.407 112 G N -0.701 107.759 108.800 -0.566 0.000 2.600 112 G HA2 0.833 4.793 3.960 0.000 0.000 0.303 112 G HA3 0.833 4.793 3.960 0.000 0.000 0.303 112 G C -1.269 173.192 174.900 -0.732 0.000 1.253 112 G CA -0.709 44.128 45.100 -0.438 0.000 0.974 112 G HN 0.693 nan 8.290 nan 0.000 0.483 113 F N -0.432 119.540 119.950 0.037 0.000 2.631 113 F HA 0.376 4.904 4.527 0.000 0.000 0.308 113 F C -0.377 175.456 175.800 0.055 0.000 1.097 113 F CA -1.083 56.941 58.000 0.040 0.000 0.952 113 F CB 2.229 41.249 39.000 0.034 0.000 1.307 113 F HN 0.587 nan 8.300 nan 0.000 0.450 114 D N 0.957 121.504 120.400 0.246 0.000 2.451 114 D HA 0.199 4.839 4.640 0.000 0.000 0.259 114 D C 1.132 177.529 176.300 0.162 0.000 1.201 114 D CA -0.696 53.407 54.000 0.172 0.000 1.028 114 D CB 0.483 41.358 40.800 0.126 0.000 1.095 114 D HN 0.693 nan 8.370 nan 0.000 0.539 115 L N -1.749 119.542 121.223 0.115 0.000 2.450 115 L HA 0.054 4.394 4.340 0.000 0.000 0.224 115 L C 1.328 178.205 176.870 0.010 0.000 1.149 115 L CA 1.064 55.943 54.840 0.065 0.000 0.816 115 L CB -0.795 41.287 42.059 0.038 0.000 0.932 115 L HN 0.521 nan 8.230 nan 0.000 0.449 116 I N -3.803 116.786 120.570 0.033 0.000 3.927 116 I HA 0.612 4.782 4.170 0.000 0.000 0.332 116 I C 1.124 177.325 176.117 0.140 0.000 1.485 116 I CA 0.172 61.474 61.300 0.003 0.000 1.131 116 I CB 0.404 38.356 38.000 -0.079 0.000 1.092 116 I HN 0.210 nan 8.210 nan 0.000 0.410 117 G N 1.083 109.974 108.800 0.151 0.000 2.218 117 G HA2 -0.283 3.677 3.960 0.000 0.000 0.216 117 G HA3 -0.283 3.677 3.960 0.000 0.000 0.216 117 G C 0.405 175.450 174.900 0.241 0.000 0.994 117 G CA -0.080 45.135 45.100 0.192 0.000 0.637 117 G HN 0.513 nan 8.290 nan 0.000 0.505 118 C N 2.654 122.067 119.300 0.189 0.000 2.592 118 C HA 0.482 4.942 4.460 0.000 0.000 0.408 118 C C 1.337 176.407 174.990 0.134 0.000 1.436 118 C CA -0.530 58.565 59.018 0.128 0.000 1.595 118 C CB -1.653 26.140 27.740 0.088 0.000 2.487 118 C HN 0.344 nan 8.230 nan 0.000 0.610 119 I N 6.078 126.694 120.570 0.076 0.000 2.441 119 I HA 0.197 4.367 4.170 0.000 0.000 0.287 119 I C 0.157 176.196 176.117 -0.130 0.000 1.049 119 I CA 0.418 61.674 61.300 -0.074 0.000 1.381 119 I CB 0.654 38.634 38.000 -0.034 0.000 1.409 119 I HN 0.631 nan 8.210 nan 0.000 0.523 120 D N 6.972 127.229 120.400 -0.238 0.000 2.414 120 D HA 0.152 4.792 4.640 0.000 0.000 0.232 120 D C -0.595 175.560 176.300 -0.243 0.000 1.070 120 D CA -0.323 53.571 54.000 -0.178 0.000 0.839 120 D CB 0.990 41.710 40.800 -0.133 0.000 1.079 120 D HN 0.491 nan 8.370 nan 0.000 0.521 121 E N 3.097 123.179 120.200 -0.196 0.000 2.173 121 E HA 0.551 4.901 4.350 0.000 0.000 0.249 121 E C -0.774 175.683 176.600 -0.239 0.000 0.923 121 E CA -0.650 55.603 56.400 -0.244 0.000 0.754 121 E CB 0.809 30.409 29.700 -0.165 0.000 1.177 121 E HN 0.542 nan 8.360 nan 0.000 0.430 122 A N 3.355 126.001 122.820 -0.289 0.000 3.179 122 A HA 0.310 4.630 4.320 0.000 0.000 0.213 122 A C 0.814 178.210 177.584 -0.314 0.000 1.752 122 A CA 0.463 52.321 52.037 -0.298 0.000 0.857 122 A CB -0.016 18.761 19.000 -0.373 0.000 1.798 122 A HN 0.768 nan 8.150 nan 0.000 0.606 123 D N -0.883 119.309 120.400 -0.348 0.000 4.408 123 D HA -0.319 4.321 4.640 0.000 0.000 0.497 123 D C 0.315 176.290 176.300 -0.543 0.000 1.446 123 D CA 2.916 56.590 54.000 -0.544 0.000 1.381 123 D CB -1.306 39.019 40.800 -0.791 0.000 0.329 123 D HN 0.990 nan 8.370 nan 0.000 0.833 124 F N -2.402 117.279 119.950 -0.449 0.000 2.662 124 F HA 0.752 5.279 4.527 0.000 0.000 0.312 124 F C -1.092 174.576 175.800 -0.221 0.000 1.113 124 F CA -1.687 56.115 58.000 -0.331 0.000 0.951 124 F CB 1.417 40.199 39.000 -0.364 0.000 1.344 124 F HN -0.038 nan 8.300 nan 0.000 0.462 125 I N 2.934 123.516 120.570 0.020 0.000 2.619 125 I HA 0.622 4.792 4.170 0.000 0.000 0.292 125 I C -0.854 175.217 176.117 -0.077 0.000 1.100 125 I CA -0.837 60.426 61.300 -0.062 0.000 1.043 125 I CB 1.995 39.929 38.000 -0.110 0.000 1.239 125 I HN 0.788 nan 8.210 nan 0.000 0.420 126 V N 2.205 121.992 119.914 -0.212 0.000 2.914 126 V HA 0.960 5.080 4.120 0.000 0.000 0.314 126 V C -0.553 175.423 176.094 -0.198 0.000 1.084 126 V CA -0.536 61.595 62.300 -0.283 0.000 0.963 126 V CB 2.063 33.538 31.823 -0.581 0.000 1.025 126 V HN 0.844 nan 8.190 nan 0.000 0.432 127 S N 0.978 116.612 115.700 -0.110 0.000 2.547 127 S HA 0.915 5.385 4.470 0.000 0.000 0.270 127 S C -0.303 174.300 174.600 0.007 0.000 1.150 127 S CA 0.790 58.978 58.200 -0.019 0.000 0.850 127 S CB 1.201 64.428 63.200 0.044 0.000 1.118 127 S HN 3.010 nan 8.310 nan 0.000 0.461 128 G N 1.470 110.295 108.800 0.041 0.000 2.384 128 G HA2 -0.002 3.958 3.960 0.000 0.000 0.668 128 G HA3 -0.002 3.958 3.960 0.000 0.000 0.668 128 G C 0.553 175.479 174.900 0.043 0.000 1.280 128 G CA 0.691 45.822 45.100 0.050 0.000 0.992 128 G HN 1.701 nan 8.290 nan 0.000 0.512 129 T N -2.074 112.504 114.554 0.039 0.000 3.007 129 T HA 0.347 4.697 4.350 0.000 0.000 0.270 129 T C 1.697 176.410 174.700 0.022 0.000 1.107 129 T CA 2.038 64.155 62.100 0.030 0.000 1.118 129 T CB 0.107 68.985 68.868 0.018 0.000 0.889 129 T HN 2.082 nan 8.240 nan 0.000 0.506 130 A N 1.398 124.227 122.820 0.015 0.000 2.701 130 A HA 0.586 4.906 4.320 0.000 0.000 0.297 130 A C 2.004 179.587 177.584 -0.001 0.000 1.197 130 A CA 0.210 52.252 52.037 0.008 0.000 0.963 130 A CB -0.278 18.721 19.000 -0.001 0.000 1.175 130 A HN 0.508 nan 8.150 nan 0.000 0.531 131 S N -0.132 115.573 115.700 0.008 0.000 2.382 131 S HA -0.187 4.283 4.470 0.000 0.000 0.228 131 S C 1.263 175.901 174.600 0.063 0.000 1.027 131 S CA 1.618 59.802 58.200 -0.027 0.000 0.991 131 S CB -0.307 62.896 63.200 0.005 0.000 0.823 131 S HN 0.439 nan 8.310 nan 0.000 0.469 132 D N 1.867 122.349 120.400 0.138 0.000 2.104 132 D HA -0.078 4.562 4.640 0.000 0.000 0.194 132 D C 2.307 178.692 176.300 0.142 0.000 0.994 132 D CA 1.536 55.652 54.000 0.194 0.000 0.830 132 D CB -0.521 40.350 40.800 0.117 0.000 0.959 132 D HN 0.492 nan 8.370 nan 0.000 0.452 133 Q N -0.009 119.830 119.800 0.065 0.000 2.084 133 Q HA -0.046 4.294 4.340 0.000 0.000 0.202 133 Q C 2.401 178.402 176.000 0.003 0.000 0.978 133 Q CA 0.701 56.522 55.803 0.030 0.000 0.844 133 Q CB -0.258 28.485 28.738 0.008 0.000 0.898 133 Q HN 0.305 nan 8.270 nan 0.000 0.426 134 L N -0.995 120.204 121.223 -0.039 0.000 2.046 134 L HA -0.176 4.164 4.340 0.000 0.000 0.208 134 L C 1.935 178.726 176.870 -0.132 0.000 1.077 134 L CA 0.900 55.664 54.840 -0.127 0.000 0.747 134 L CB -0.313 41.627 42.059 -0.199 0.000 0.896 134 L HN 0.218 nan 8.230 nan 0.000 0.432 135 F N 0.213 120.142 119.950 -0.035 0.000 2.171 135 F HA -0.127 4.400 4.527 0.000 0.000 0.300 135 F C 2.409 178.174 175.800 -0.059 0.000 1.090 135 F CA 1.309 59.305 58.000 -0.007 0.000 1.293 135 F CB -1.187 37.847 39.000 0.056 0.000 1.013 135 F HN 0.011 nan 8.300 nan 0.000 0.486 136 G N -0.540 108.350 108.800 0.149 0.000 2.404 136 G HA2 -0.214 3.746 3.960 0.000 0.000 0.215 136 G HA3 -0.214 3.746 3.960 0.000 0.000 0.215 136 G C 1.679 176.571 174.900 -0.014 0.000 1.174 136 G CA 0.786 45.923 45.100 0.061 0.000 0.780 136 G HN 0.076 nan 8.290 nan 0.000 0.537 137 M N 0.411 119.976 119.600 -0.058 0.000 2.086 137 M HA -0.027 4.453 4.480 0.000 0.000 0.261 137 M C 2.770 178.960 176.300 -0.182 0.000 1.067 137 M CA 0.680 55.920 55.300 -0.100 0.000 1.116 137 M CB -1.545 30.992 32.600 -0.105 0.000 1.348 137 M HN 0.281 nan 8.290 nan 0.000 0.407 138 C N 0.121 119.209 119.300 -0.352 0.000 2.436 138 C HA -0.143 4.317 4.460 0.000 0.000 0.277 138 C C 2.714 177.358 174.990 -0.578 0.000 1.241 138 C CA 1.120 59.696 59.018 -0.737 0.000 1.721 138 C CB -1.000 25.753 27.740 -1.646 0.000 2.043 138 C HN 0.553 nan 8.230 nan 0.000 0.472 139 E N 1.223 121.236 120.200 -0.311 0.000 2.160 139 E HA -0.144 4.206 4.350 0.000 0.000 0.195 139 E C 2.132 178.769 176.600 0.062 0.000 0.991 139 E CA 1.725 58.164 56.400 0.065 0.000 0.810 139 E CB -0.090 29.705 29.700 0.159 0.000 0.742 139 E HN 0.600 nan 8.360 nan 0.000 0.466 140 S N -0.686 115.013 115.700 -0.002 0.000 2.371 140 S HA 0.090 4.560 4.470 0.000 0.000 0.219 140 S C 1.826 176.433 174.600 0.011 0.000 1.040 140 S CA 0.643 58.850 58.200 0.012 0.000 0.958 140 S CB -0.120 63.076 63.200 -0.005 0.000 0.860 140 S HN 0.237 nan 8.310 nan 0.000 0.487 141 L N -0.101 121.111 121.223 -0.018 0.000 2.217 141 L HA 0.104 4.444 4.340 0.000 0.000 0.211 141 L C 0.859 177.744 176.870 0.024 0.000 1.107 141 L CA 0.469 55.301 54.840 -0.014 0.000 0.783 141 L CB -0.355 41.677 42.059 -0.045 0.000 0.919 141 L HN 0.297 nan 8.230 nan 0.000 0.442 142 Y N 2.576 122.831 120.300 -0.075 0.000 2.397 142 Y HA 0.165 4.715 4.550 0.000 0.000 0.335 142 Y C 0.370 176.296 175.900 0.043 0.000 1.213 142 Y CA -0.679 57.418 58.100 -0.006 0.000 1.391 142 Y CB 0.512 39.002 38.460 0.050 0.000 1.293 142 Y HN 0.159 nan 8.280 nan 0.000 0.557 143 E N 5.494 125.216 120.200 -0.796 0.000 2.363 143 E HA 0.439 4.789 4.350 0.000 0.000 0.281 143 E C -3.159 172.959 176.600 -0.804 0.000 0.953 143 E CA -2.496 53.591 56.400 -0.522 0.000 0.778 143 E CB 1.845 31.403 29.700 -0.236 0.000 1.220 143 E HN 0.260 nan 8.360 nan 0.000 0.431 144 P HA 0.042 nan 4.420 nan 0.000 0.270 144 P C -0.813 176.403 177.300 -0.140 0.000 1.227 144 P CA -0.020 62.976 63.100 -0.174 0.000 0.788 144 P CB 0.134 31.829 31.700 -0.009 0.000 0.926 145 N N -1.563 117.108 118.700 -0.049 0.000 2.708 145 N HA -0.200 4.540 4.740 0.000 0.000 0.251 145 N C -0.728 174.756 175.510 -0.044 0.000 1.017 145 N CA 0.311 53.345 53.050 -0.026 0.000 0.742 145 N CB -1.713 36.765 38.487 -0.014 0.000 0.943 145 N HN 0.315 nan 8.380 nan 0.000 0.539 146 L N -0.017 121.167 121.223 -0.066 0.000 2.397 146 L HA 0.169 4.509 4.340 0.000 0.000 0.271 146 L C 1.141 178.005 176.870 -0.009 0.000 1.148 146 L CA -0.245 54.563 54.840 -0.054 0.000 0.825 146 L CB 0.454 42.468 42.059 -0.075 0.000 1.117 146 L HN 0.167 nan 8.230 nan 0.000 0.456 147 E N 3.025 123.223 120.200 -0.004 0.000 2.373 147 E HA 0.107 4.457 4.350 0.000 0.000 0.263 147 E C -1.596 175.019 176.600 0.025 0.000 1.073 147 E CA -1.824 54.581 56.400 0.009 0.000 0.894 147 E CB 0.710 30.413 29.700 0.004 0.000 1.008 147 E HN 0.316 nan 8.360 nan 0.000 0.420 148 P HA -0.237 nan 4.420 nan 0.000 0.218 148 P C 0.687 178.026 177.300 0.065 0.000 1.165 148 P CA 1.716 64.840 63.100 0.039 0.000 0.922 148 P CB 0.287 31.995 31.700 0.013 0.000 0.794 149 E N -1.051 119.172 120.200 0.038 0.000 2.160 149 E HA -0.175 4.175 4.350 0.000 0.000 0.195 149 E C 1.648 178.317 176.600 0.115 0.000 0.991 149 E CA 1.327 57.759 56.400 0.053 0.000 0.810 149 E CB -0.737 28.971 29.700 0.013 0.000 0.742 149 E HN 0.368 nan 8.360 nan 0.000 0.466 150 D N -0.431 120.013 120.400 0.074 0.000 2.149 150 D HA -0.047 4.593 4.640 0.000 0.000 0.206 150 D C 1.852 178.186 176.300 0.057 0.000 0.967 150 D CA 0.299 54.331 54.000 0.055 0.000 0.848 150 D CB -0.291 40.517 40.800 0.012 0.000 0.998 150 D HN 0.074 nan 8.370 nan 0.000 0.474 151 L N 0.514 121.774 121.223 0.062 0.000 2.127 151 L HA -0.138 4.202 4.340 0.000 0.000 0.211 151 L C 2.035 178.951 176.870 0.076 0.000 1.089 151 L CA 1.286 56.163 54.840 0.062 0.000 0.757 151 L CB -0.651 41.454 42.059 0.077 0.000 0.899 151 L HN -0.043 nan 8.230 nan 0.000 0.434 152 F N 0.251 120.193 119.950 -0.014 0.000 2.134 152 F HA -0.186 4.341 4.527 0.000 0.000 0.299 152 F C 2.317 178.104 175.800 -0.022 0.000 1.097 152 F CA 1.806 59.793 58.000 -0.023 0.000 1.264 152 F CB -0.201 38.781 39.000 -0.030 0.000 1.001 152 F HN 0.147 nan 8.300 nan 0.000 0.479 153 E N -0.093 120.071 120.200 -0.060 0.000 2.072 153 E HA -0.147 4.203 4.350 0.000 0.000 0.191 153 E C 2.276 178.763 176.600 -0.188 0.000 0.985 153 E CA 1.817 58.121 56.400 -0.161 0.000 0.801 153 E CB -0.971 28.730 29.700 0.003 0.000 0.750 153 E HN 0.400 nan 8.360 nan 0.000 0.452 154 T N 1.863 116.353 114.554 -0.108 0.000 2.708 154 T HA -0.126 4.224 4.350 0.000 0.000 0.266 154 T C 2.090 176.723 174.700 -0.111 0.000 1.037 154 T CA 1.059 63.108 62.100 -0.084 0.000 1.146 154 T CB -0.300 68.549 68.868 -0.032 0.000 0.865 154 T HN 0.080 nan 8.240 nan 0.000 0.435 155 I N 0.951 121.448 120.570 -0.122 0.000 2.179 155 I HA -0.171 3.999 4.170 0.000 0.000 0.242 155 I C 2.419 178.414 176.117 -0.203 0.000 1.088 155 I CA 1.276 62.498 61.300 -0.129 0.000 1.357 155 I CB -0.195 37.749 38.000 -0.092 0.000 1.051 155 I HN 0.077 nan 8.210 nan 0.000 0.409 156 S N 0.199 115.690 115.700 -0.348 0.000 2.368 156 S HA -0.196 4.274 4.470 0.000 0.000 0.225 156 S C 1.886 176.353 174.600 -0.222 0.000 1.030 156 S CA 1.129 59.111 58.200 -0.364 0.000 0.999 156 S CB -0.298 62.517 63.200 -0.642 0.000 0.844 156 S HN 0.506 nan 8.310 nan 0.000 0.459 157 Q N 0.762 120.447 119.800 -0.192 0.000 2.172 157 Q HA 0.136 4.476 4.340 0.000 0.000 0.200 157 Q C 2.426 178.364 176.000 -0.105 0.000 0.964 157 Q CA 1.162 56.890 55.803 -0.124 0.000 0.855 157 Q CB -0.638 28.039 28.738 -0.102 0.000 0.918 157 Q HN 0.566 nan 8.270 nan 0.000 0.444 158 A N 0.868 123.617 122.820 -0.118 0.000 1.873 158 A HA -0.148 4.172 4.320 0.000 0.000 0.215 158 A C 2.171 179.692 177.584 -0.104 0.000 1.186 158 A CA 1.270 53.236 52.037 -0.117 0.000 0.616 158 A CB -0.734 18.179 19.000 -0.146 0.000 0.823 158 A HN 0.330 nan 8.150 nan 0.000 0.442 159 L N -0.885 120.275 121.223 -0.106 0.000 1.976 159 L HA -0.140 4.200 4.340 0.000 0.000 0.209 159 L C 2.264 179.099 176.870 -0.059 0.000 1.071 159 L CA 1.626 56.417 54.840 -0.082 0.000 0.746 159 L CB -0.451 41.557 42.059 -0.083 0.000 0.890 159 L HN 0.266 nan 8.230 nan 0.000 0.432 160 L N 0.453 121.637 121.223 -0.064 0.000 1.997 160 L HA -0.292 4.048 4.340 0.000 0.000 0.216 160 L C 2.408 179.261 176.870 -0.028 0.000 1.074 160 L CA 1.883 56.699 54.840 -0.040 0.000 0.763 160 L CB -1.557 40.472 42.059 -0.050 0.000 0.890 160 L HN 0.469 nan 8.230 nan 0.000 0.434 161 N N -0.957 117.720 118.700 -0.038 0.000 2.396 161 N HA -0.068 4.672 4.740 0.000 0.000 0.180 161 N C 1.699 177.195 175.510 -0.023 0.000 1.028 161 N CA 1.162 54.195 53.050 -0.028 0.000 0.893 161 N CB 0.069 38.536 38.487 -0.033 0.000 0.967 161 N HN 0.386 nan 8.380 nan 0.000 0.440 162 A N 1.237 124.038 122.820 -0.032 0.000 1.898 162 A HA 0.168 4.488 4.320 0.000 0.000 0.214 162 A C 2.388 179.964 177.584 -0.013 0.000 1.183 162 A CA 1.347 53.368 52.037 -0.026 0.000 0.622 162 A CB -0.613 18.361 19.000 -0.043 0.000 0.824 162 A HN 0.257 nan 8.150 nan 0.000 0.444 163 A N 0.109 122.922 122.820 -0.011 0.000 1.978 163 A HA -0.178 4.142 4.320 0.000 0.000 0.220 163 A C 1.531 179.121 177.584 0.009 0.000 1.170 163 A CA 1.890 53.929 52.037 0.004 0.000 0.636 163 A CB -0.546 18.463 19.000 0.015 0.000 0.810 163 A HN 0.415 nan 8.150 nan 0.000 0.448 164 D N -1.039 119.366 120.400 0.008 0.000 2.371 164 D HA -0.005 4.635 4.640 0.000 0.000 0.221 164 D C 1.410 177.714 176.300 0.007 0.000 0.986 164 D CA 0.450 54.458 54.000 0.012 0.000 0.899 164 D CB 0.010 40.817 40.800 0.012 0.000 0.902 164 D HN 0.164 nan 8.370 nan 0.000 0.530 165 R N 0.534 121.035 120.500 0.002 0.000 2.509 165 R HA 0.135 4.475 4.340 0.000 0.000 0.300 165 R C -0.477 175.823 176.300 -0.000 0.000 0.985 165 R CA -0.114 55.987 56.100 0.002 0.000 1.092 165 R CB 0.497 30.798 30.300 0.002 0.000 1.237 165 R HN 0.028 nan 8.270 nan 0.000 0.546 166 D N -0.768 119.631 120.400 -0.003 0.000 2.593 166 D HA 0.324 4.964 4.640 0.000 0.000 0.251 166 D C 0.594 176.881 176.300 -0.021 0.000 1.140 166 D CA -0.345 53.650 54.000 -0.008 0.000 0.855 166 D CB 1.847 42.644 40.800 -0.004 0.000 1.267 166 D HN -0.022 nan 8.370 nan 0.000 0.532 167 A N 3.733 126.535 122.820 -0.031 0.000 1.969 167 A HA -0.031 4.289 4.320 0.000 0.000 0.218 167 A C 1.792 179.322 177.584 -0.089 0.000 1.169 167 A CA 0.917 52.921 52.037 -0.055 0.000 0.635 167 A CB -0.329 18.640 19.000 -0.052 0.000 0.810 167 A HN 0.677 nan 8.150 nan 0.000 0.445 168 L N -0.482 120.699 121.223 -0.070 0.000 2.592 168 L HA 0.166 4.506 4.340 0.000 0.000 0.227 168 L C 0.151 176.982 176.870 -0.064 0.000 1.127 168 L CA -0.200 54.588 54.840 -0.087 0.000 0.884 168 L CB 0.000 42.024 42.059 -0.059 0.000 1.065 168 L HN 0.135 nan 8.230 nan 0.000 0.457 169 S N -0.858 114.819 115.700 -0.038 0.000 2.648 169 S HA 0.869 5.339 4.470 0.000 0.000 0.305 169 S C 0.358 174.972 174.600 0.024 0.000 1.094 169 S CA 0.072 58.274 58.200 0.003 0.000 0.983 169 S CB 2.381 65.590 63.200 0.014 0.000 1.101 169 S HN 0.420 nan 8.310 nan 0.000 0.514 170 G N 0.498 109.347 108.800 0.081 0.000 2.408 170 G HA2 -0.020 3.940 3.960 0.000 0.000 0.204 170 G HA3 -0.020 3.940 3.960 0.000 0.000 0.204 170 G C -1.059 174.014 174.900 0.290 0.000 1.186 170 G CA -0.010 45.174 45.100 0.140 0.000 1.139 170 G HN 0.985 nan 8.290 nan 0.000 0.563 171 W N 0.469 121.789 121.300 0.034 0.000 4.435 171 W HA 0.292 4.952 4.660 0.000 0.000 0.351 171 W C 1.241 177.794 176.519 0.056 0.000 1.319 171 W CA 2.510 59.882 57.345 0.044 0.000 0.791 171 W CB -1.317 28.173 29.460 0.050 0.000 2.419 171 W HN 2.718 nan 8.180 nan 0.000 1.406 172 G N -0.816 108.095 108.800 0.184 0.000 2.539 172 G HA2 0.572 4.532 3.960 0.000 0.000 0.686 172 G HA3 0.572 4.532 3.960 0.000 0.000 0.686 172 G C -0.787 174.174 174.900 0.103 0.000 1.258 172 G CA -0.263 44.909 45.100 0.120 0.000 0.846 172 G HN 1.569 nan 8.290 nan 0.000 0.647 173 A N -0.772 122.083 122.820 0.058 0.000 2.612 173 A HA 1.026 5.346 4.320 0.000 0.000 0.293 173 A C -0.977 176.532 177.584 -0.125 0.000 1.075 173 A CA 0.049 52.079 52.037 -0.012 0.000 0.680 173 A CB 2.037 21.030 19.000 -0.013 0.000 1.279 173 A HN 2.369 nan 8.150 nan 0.000 0.411 174 V N 1.382 121.169 119.914 -0.212 0.000 2.709 174 V HA 0.729 4.849 4.120 0.000 0.000 0.308 174 V C -1.345 174.600 176.094 -0.248 0.000 1.062 174 V CA -0.412 61.629 62.300 -0.431 0.000 0.901 174 V CB 1.903 33.307 31.823 -0.697 0.000 1.003 174 V HN 1.005 nan 8.190 nan 0.000 0.425 175 V N 6.912 126.682 119.914 -0.240 0.000 2.604 175 V HA 0.548 4.668 4.120 0.000 0.000 0.305 175 V C -1.284 174.712 176.094 -0.163 0.000 1.043 175 V CA -0.664 61.587 62.300 -0.080 0.000 0.888 175 V CB 1.891 33.754 31.823 0.066 0.000 0.995 175 V HN 0.831 nan 8.190 nan 0.000 0.429 176 Y N 4.176 124.420 120.300 -0.094 0.000 2.328 176 Y HA 0.573 5.123 4.550 0.000 0.000 0.337 176 Y C 0.024 175.829 175.900 -0.158 0.000 0.966 176 Y CA -0.813 57.181 58.100 -0.176 0.000 1.136 176 Y CB 1.652 39.898 38.460 -0.356 0.000 1.170 176 Y HN 0.358 nan 8.280 nan 0.000 0.470 177 I N 5.984 126.558 120.570 0.006 0.000 2.330 177 I HA 0.271 4.441 4.170 0.000 0.000 0.289 177 I C -0.568 175.513 176.117 -0.060 0.000 1.001 177 I CA -0.808 60.490 61.300 -0.004 0.000 1.193 177 I CB 0.770 38.774 38.000 0.007 0.000 1.345 177 I HN 0.474 nan 8.210 nan 0.000 0.461 178 I N 7.449 127.967 120.570 -0.088 0.000 2.377 178 I HA 0.382 4.552 4.170 0.000 0.000 0.293 178 I C 0.320 176.427 176.117 -0.017 0.000 0.987 178 I CA -0.092 61.153 61.300 -0.092 0.000 1.185 178 I CB 1.253 39.148 38.000 -0.176 0.000 1.341 178 I HN 0.465 nan 8.210 nan 0.000 0.455 182 D N 1.489 121.896 120.400 0.012 0.000 2.338 182 D HA -0.036 4.604 4.640 0.000 0.000 0.224 182 D C 0.566 176.875 176.300 0.015 0.000 0.967 182 D CA 0.565 54.569 54.000 0.008 0.000 0.896 182 D CB 0.518 41.319 40.800 0.003 0.000 1.028 182 D HN 0.427 nan 8.370 nan 0.000 0.493 183 E N 0.058 120.267 120.200 0.015 0.000 2.369 183 E HA 0.561 4.911 4.350 0.000 0.000 0.270 183 E C -1.429 175.180 176.600 0.016 0.000 0.909 183 E CA -1.108 55.301 56.400 0.015 0.000 0.775 183 E CB 2.760 32.461 29.700 0.002 0.000 1.270 183 E HN -0.151 nan 8.360 nan 0.000 0.445 184 V N 1.862 121.790 119.914 0.023 0.000 2.525 184 V HA 0.312 4.432 4.120 0.000 0.000 0.299 184 V C -0.679 175.422 176.094 0.012 0.000 1.034 184 V CA -0.812 61.500 62.300 0.020 0.000 0.863 184 V CB 1.633 33.504 31.823 0.080 0.000 0.999 184 V HN 0.608 nan 8.190 nan 0.000 0.423 185 V N 4.598 124.494 119.914 -0.030 0.000 2.483 185 V HA 0.535 4.655 4.120 0.000 0.000 0.295 185 V C -0.047 175.971 176.094 -0.127 0.000 1.035 185 V CA -0.775 61.483 62.300 -0.072 0.000 0.896 185 V CB 1.877 33.633 31.823 -0.113 0.000 0.986 185 V HN 0.834 nan 8.190 nan 0.000 0.447 186 K N 4.928 125.224 120.400 -0.173 0.000 2.413 186 K HA 0.616 4.936 4.320 0.000 0.000 0.257 186 K C -0.817 175.652 176.600 -0.219 0.000 0.946 186 K CA -0.682 55.384 56.287 -0.369 0.000 0.823 186 K CB 1.138 33.374 32.500 -0.441 0.000 1.109 186 K HN 0.688 nan 8.250 nan 0.000 0.427 187 R N 3.224 123.592 120.500 -0.221 0.000 2.599 187 R HA 0.289 4.629 4.340 0.000 0.000 0.295 187 R C -1.239 175.016 176.300 -0.075 0.000 0.963 187 R CA -0.899 55.170 56.100 -0.050 0.000 0.883 187 R CB 1.305 31.596 30.300 -0.014 0.000 1.171 187 R HN 0.436 nan 8.270 nan 0.000 0.450 188 Y N 2.642 122.920 120.300 -0.036 0.000 2.326 188 Y HA 0.286 4.836 4.550 0.000 0.000 0.337 188 Y C 0.536 176.449 175.900 0.020 0.000 1.023 188 Y CA -0.453 57.635 58.100 -0.020 0.000 1.143 188 Y CB 0.907 39.348 38.460 -0.032 0.000 1.183 188 Y HN 0.252 nan 8.280 nan 0.000 0.485 189 L N 3.355 124.644 121.223 0.109 0.000 2.421 189 L HA 0.425 4.765 4.340 0.000 0.000 0.263 189 L C 0.064 176.983 176.870 0.082 0.000 1.122 189 L CA -1.017 53.877 54.840 0.089 0.000 0.804 189 L CB 0.993 43.067 42.059 0.025 0.000 1.150 189 L HN 0.484 nan 8.230 nan 0.000 0.457 190 K N 3.287 123.724 120.400 0.061 0.000 2.240 190 K HA 0.621 4.941 4.320 0.000 0.000 0.271 190 K C -0.781 175.839 176.600 0.033 0.000 1.018 190 K CA -0.446 55.867 56.287 0.044 0.000 0.874 190 K CB 0.990 33.511 32.500 0.035 0.000 1.098 190 K HN 0.651 nan 8.250 nan 0.000 0.458 191 M N 1.151 120.772 119.600 0.035 0.000 2.683 191 M HA 0.479 4.959 4.480 0.000 0.000 0.274 191 M C -1.110 175.218 176.300 0.047 0.000 1.272 191 M CA -1.124 54.199 55.300 0.037 0.000 0.833 191 M CB 1.523 34.149 32.600 0.043 0.000 1.708 191 M HN 0.297 nan 8.290 nan 0.000 0.463 192 R N 1.257 121.790 120.500 0.054 0.000 2.638 192 R HA 0.032 4.372 4.340 0.000 0.000 0.268 192 R C -0.172 176.194 176.300 0.110 0.000 1.006 192 R CA 0.159 56.299 56.100 0.068 0.000 1.088 192 R CB 0.191 30.531 30.300 0.067 0.000 0.950 192 R HN 0.580 nan 8.270 nan 0.000 0.419 193 Q N 2.021 121.888 119.800 0.112 0.000 2.186 193 Q HA 0.060 4.400 4.340 0.000 0.000 0.241 193 Q C -0.578 175.604 176.000 0.303 0.000 0.849 193 Q CA 0.106 56.007 55.803 0.162 0.000 1.053 193 Q CB 0.446 29.188 28.738 0.006 0.000 1.146 193 Q HN 0.608 nan 8.270 nan 0.000 0.475 194 D N 0.000 120.545 120.400 0.241 0.000 6.856 194 D HA 0.000 4.640 4.640 0.000 0.000 0.175 194 D CA 0.000 54.118 54.000 0.197 0.000 0.868 194 D CB 0.000 40.865 40.800 0.108 0.000 0.688 194 D HN 0.000 nan 8.370 nan 0.000 0.683