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 1p77_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDLYAVWGNP IAQSKSPLIQ NKLAAQTHQT MEYIAKLGDL DAFEQQLLAF DATA SEQUENCE FEEGAKGCNI TSPFKERAYQ LADEYSQRAK LAEACNTLKK LDDGKLYADN DATA SEQUENCE TDGIGLVTDL QRLNWLRPNQ HVLILGAGGA TKGVLLPLLQ AQQNIVLANR DATA SEQUENCE TFSKTKELAE RFQPYGNIQA VSMDSIPLQT YDLVINATSA XXXXXXXSVD DATA SEQUENCE AEILKLGSAF YDMQYAKGTD TPFIALCKSL GLTNVSDGFG MLVAQAAHSF DATA SEQUENCE HLWRGVMPDF VSVYEQLKKA ML 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.284 176.300 -0.026 0.000 1.140 1 M CA 0.000 55.301 55.300 0.002 0.000 0.988 1 M CB 0.000 32.607 32.600 0.012 0.000 1.302 2 D N 3.280 123.675 120.400 -0.010 0.000 2.424 2 D HA 0.403 5.040 4.640 -0.004 0.000 0.244 2 D C -0.791 175.437 176.300 -0.120 0.000 1.134 2 D CA 0.225 54.174 54.000 -0.086 0.000 0.881 2 D CB 1.038 41.838 40.800 -0.000 0.000 1.191 2 D HN 0.621 nan 8.370 nan 0.000 0.445 3 L N 3.365 124.381 121.223 -0.344 0.000 2.341 3 L HA 0.406 4.744 4.340 -0.004 0.000 0.278 3 L C -1.576 174.925 176.870 -0.614 0.000 1.005 3 L CA -0.522 54.133 54.840 -0.309 0.000 0.818 3 L CB 0.888 42.778 42.059 -0.281 0.000 1.259 3 L HN 0.251 nan 8.230 nan 0.000 0.418 4 Y N 3.210 123.397 120.300 -0.189 0.000 2.633 4 Y HA 0.915 5.462 4.550 -0.004 0.000 0.339 4 Y C 0.097 175.718 175.900 -0.465 0.000 1.045 4 Y CA -0.388 57.511 58.100 -0.335 0.000 1.098 4 Y CB 2.159 40.317 38.460 -0.503 0.000 1.296 4 Y HN 0.764 nan 8.280 nan 0.000 0.494 5 A N 0.224 122.771 122.820 -0.455 0.000 2.599 5 A HA 0.703 5.021 4.320 -0.004 0.000 0.290 5 A C -2.152 175.108 177.584 -0.540 0.000 1.101 5 A CA -0.716 50.889 52.037 -0.721 0.000 0.674 5 A CB 1.421 20.072 19.000 -0.582 0.000 1.277 5 A HN 0.619 nan 8.150 nan 0.000 0.419 6 V N 0.341 120.078 119.914 -0.296 0.000 2.417 6 V HA 0.711 4.829 4.120 -0.004 0.000 0.291 6 V C -1.696 174.364 176.094 -0.057 0.000 1.024 6 V CA -0.513 61.859 62.300 0.119 0.000 0.861 6 V CB 0.998 33.034 31.823 0.354 0.000 0.985 6 V HN 0.753 nan 8.190 nan 0.000 0.436 7 W N 4.712 126.069 121.300 0.094 0.000 2.478 7 W HA 0.844 5.501 4.660 -0.004 0.000 0.318 7 W C 0.454 177.114 176.519 0.235 0.000 1.062 7 W CA 0.220 57.639 57.345 0.123 0.000 1.210 7 W CB 2.074 31.648 29.460 0.189 0.000 1.325 7 W HN 0.968 nan 8.180 nan 0.000 0.496 8 G N 2.033 111.113 108.800 0.466 0.000 2.495 8 G HA2 0.385 4.343 3.960 -0.004 0.000 0.294 8 G HA3 0.385 4.343 3.960 -0.004 0.000 0.294 8 G C -2.056 173.047 174.900 0.338 0.000 1.397 8 G CA -0.831 44.498 45.100 0.381 0.000 0.790 8 G HN 0.281 nan 8.290 nan 0.000 0.486 9 N N 0.745 119.501 118.700 0.095 0.000 2.655 9 N HA 0.415 5.153 4.740 -0.004 0.000 0.277 9 N C -2.934 172.550 175.510 -0.043 0.000 1.177 9 N CA -0.807 52.286 53.050 0.071 0.000 0.882 9 N CB 2.743 41.326 38.487 0.161 0.000 1.481 9 N HN 0.342 nan 8.380 nan 0.000 0.547 10 P HA 0.381 nan 4.420 nan 0.000 0.277 10 P C 0.338 177.666 177.300 0.047 0.000 1.271 10 P CA -0.418 62.700 63.100 0.030 0.000 0.795 10 P CB 1.531 33.242 31.700 0.019 0.000 1.101 11 I N -1.626 118.974 120.570 0.049 0.000 4.864 11 I HA 0.223 4.391 4.170 -0.004 0.000 0.337 11 I C 1.867 178.010 176.117 0.043 0.000 1.283 11 I CA 0.226 61.558 61.300 0.052 0.000 1.350 11 I CB -0.767 37.255 38.000 0.036 0.000 1.412 11 I HN 0.331 nan 8.210 nan 0.000 0.487 12 A N 1.018 123.858 122.820 0.032 0.000 1.997 12 A HA -0.245 4.072 4.320 -0.004 0.000 0.221 12 A C 1.992 179.600 177.584 0.041 0.000 1.172 12 A CA 2.142 54.197 52.037 0.029 0.000 0.645 12 A CB -0.597 18.415 19.000 0.021 0.000 0.813 12 A HN 0.601 nan 8.150 nan 0.000 0.454 13 Q N 0.304 120.132 119.800 0.047 0.000 2.451 13 Q HA 0.090 4.427 4.340 -0.004 0.000 0.206 13 Q C 0.705 176.760 176.000 0.092 0.000 0.947 13 Q CA 0.973 56.811 55.803 0.059 0.000 0.937 13 Q CB -1.146 27.621 28.738 0.047 0.000 1.025 13 Q HN 0.398 nan 8.270 nan 0.000 0.511 14 S N 1.106 116.865 115.700 0.097 0.000 2.537 14 S HA 0.092 4.559 4.470 -0.004 0.000 0.286 14 S C 0.786 175.467 174.600 0.135 0.000 1.299 14 S CA -0.356 57.920 58.200 0.127 0.000 1.067 14 S CB 0.507 63.789 63.200 0.136 0.000 0.864 14 S HN 0.215 nan 8.310 nan 0.000 0.494 15 K N 3.186 123.680 120.400 0.156 0.000 2.393 15 K HA 0.099 4.416 4.320 -0.004 0.000 0.193 15 K C 2.043 178.690 176.600 0.078 0.000 1.026 15 K CA 0.211 56.584 56.287 0.143 0.000 1.064 15 K CB -0.254 32.377 32.500 0.218 0.000 0.833 15 K HN 0.510 nan 8.250 nan 0.000 0.521 16 S N 2.057 117.808 115.700 0.087 0.000 2.365 16 S HA -0.110 4.357 4.470 -0.004 0.000 0.225 16 S C -0.940 173.554 174.600 -0.178 0.000 1.039 16 S CA 1.530 59.728 58.200 -0.003 0.000 1.033 16 S CB -0.825 62.468 63.200 0.156 0.000 0.887 16 S HN 0.175 nan 8.310 nan 0.000 0.447 17 P HA -0.082 nan 4.420 nan 0.000 0.215 17 P C 1.617 178.913 177.300 -0.006 0.000 1.157 17 P CA 0.681 63.829 63.100 0.080 0.000 0.868 17 P CB -0.063 31.772 31.700 0.225 0.000 0.788 18 L N -0.814 120.421 121.223 0.021 0.000 2.042 18 L HA -0.154 4.184 4.340 -0.004 0.000 0.210 18 L C 2.184 179.040 176.870 -0.023 0.000 1.076 18 L CA 1.816 56.667 54.840 0.019 0.000 0.749 18 L CB -1.234 40.855 42.059 0.049 0.000 0.893 18 L HN -0.121 nan 8.230 nan 0.000 0.432 19 I N -0.965 119.571 120.570 -0.058 0.000 2.163 19 I HA -0.265 3.902 4.170 -0.004 0.000 0.240 19 I C 2.497 178.535 176.117 -0.132 0.000 1.081 19 I CA 1.005 62.249 61.300 -0.093 0.000 1.353 19 I CB -0.445 37.486 38.000 -0.116 0.000 1.054 19 I HN 0.334 nan 8.210 nan 0.000 0.407 20 Q N 0.409 120.083 119.800 -0.210 0.000 2.124 20 Q HA -0.212 4.126 4.340 -0.004 0.000 0.202 20 Q C 1.967 177.956 176.000 -0.017 0.000 0.977 20 Q CA 1.255 56.961 55.803 -0.162 0.000 0.850 20 Q CB -0.778 27.643 28.738 -0.529 0.000 0.901 20 Q HN 0.574 nan 8.270 nan 0.000 0.429 21 N N 1.479 120.173 118.700 -0.010 0.000 2.069 21 N HA -0.177 4.560 4.740 -0.004 0.000 0.191 21 N C 1.422 176.928 175.510 -0.008 0.000 1.031 21 N CA 1.261 54.335 53.050 0.041 0.000 0.852 21 N CB 0.134 38.648 38.487 0.045 0.000 1.018 21 N HN 0.217 nan 8.380 nan 0.000 0.423 22 K N 0.436 120.804 120.400 -0.053 0.000 2.097 22 K HA -0.019 4.298 4.320 -0.004 0.000 0.205 22 K C 2.269 178.772 176.600 -0.163 0.000 1.050 22 K CA 0.672 56.907 56.287 -0.087 0.000 0.938 22 K CB -0.052 32.400 32.500 -0.080 0.000 0.718 22 K HN 0.221 nan 8.250 nan 0.000 0.442 23 L N 0.528 121.610 121.223 -0.235 0.000 2.083 23 L HA -0.174 4.164 4.340 -0.004 0.000 0.209 23 L C 2.588 179.125 176.870 -0.555 0.000 1.083 23 L CA 1.046 55.581 54.840 -0.509 0.000 0.752 23 L CB -0.551 41.076 42.059 -0.721 0.000 0.899 23 L HN 0.207 nan 8.230 nan 0.000 0.433 24 A N -0.013 122.718 122.820 -0.148 0.000 1.898 24 A HA -0.120 4.198 4.320 -0.004 0.000 0.216 24 A C 2.554 180.152 177.584 0.025 0.000 1.181 24 A CA 1.530 53.662 52.037 0.158 0.000 0.620 24 A CB -0.661 18.511 19.000 0.287 0.000 0.819 24 A HN 0.378 nan 8.150 nan 0.000 0.442 25 A N -0.690 122.106 122.820 -0.041 0.000 1.865 25 A HA -0.284 4.033 4.320 -0.004 0.000 0.217 25 A C 2.229 179.663 177.584 -0.250 0.000 1.191 25 A CA 1.945 53.931 52.037 -0.084 0.000 0.623 25 A CB -0.754 18.210 19.000 -0.060 0.000 0.826 25 A HN 0.633 nan 8.150 nan 0.000 0.444 26 Q N -0.528 119.115 119.800 -0.262 0.000 2.152 26 Q HA -0.191 4.146 4.340 -0.004 0.000 0.206 26 Q C 1.777 177.522 176.000 -0.425 0.000 0.985 26 Q CA 2.250 57.864 55.803 -0.314 0.000 0.863 26 Q CB -0.235 28.359 28.738 -0.240 0.000 0.904 26 Q HN 0.772 nan 8.270 nan 0.000 0.422 27 T N -3.339 111.032 114.554 -0.305 0.000 3.069 27 T HA 0.056 4.403 4.350 -0.004 0.000 0.252 27 T C -0.131 174.568 174.700 -0.001 0.000 1.053 27 T CA 0.016 62.047 62.100 -0.115 0.000 0.964 27 T CB -0.104 68.797 68.868 0.055 0.000 1.005 27 T HN 0.419 nan 8.240 nan 0.000 0.532 28 H N 1.195 120.315 119.070 0.084 0.000 2.626 28 H HA -0.102 4.452 4.556 -0.004 0.000 0.317 28 H C -0.625 174.779 175.328 0.127 0.000 1.140 28 H CA 0.553 56.655 56.048 0.090 0.000 1.134 28 H CB -1.766 28.035 29.762 0.066 0.000 1.486 28 H HN 0.507 nan 8.280 nan 0.000 0.417 29 Q N 0.977 120.922 119.800 0.242 0.000 2.256 29 Q HA 0.311 4.648 4.340 -0.004 0.000 0.257 29 Q C 0.433 176.554 176.000 0.201 0.000 0.936 29 Q CA -0.312 55.636 55.803 0.242 0.000 0.903 29 Q CB 1.760 30.695 28.738 0.328 0.000 1.263 29 Q HN 0.199 nan 8.270 nan 0.000 0.440 30 T N 4.989 119.641 114.554 0.162 0.000 2.747 30 T HA 0.605 4.953 4.350 -0.004 0.000 0.301 30 T C 0.304 175.095 174.700 0.150 0.000 0.952 30 T CA -0.180 62.004 62.100 0.139 0.000 0.983 30 T CB -0.192 68.739 68.868 0.106 0.000 0.930 30 T HN 0.534 nan 8.240 nan 0.000 0.494 31 M N 1.583 121.286 119.600 0.172 0.000 2.895 31 M HA 0.642 5.120 4.480 -0.004 0.000 0.271 31 M C -1.928 174.501 176.300 0.215 0.000 1.174 31 M CA -1.203 54.227 55.300 0.217 0.000 0.816 31 M CB 2.194 34.976 32.600 0.303 0.000 1.647 31 M HN 0.413 nan 8.290 nan 0.000 0.506 32 E N 0.491 120.835 120.200 0.241 0.000 2.340 32 E HA 0.655 5.002 4.350 -0.004 0.000 0.273 32 E C -2.274 174.505 176.600 0.299 0.000 0.891 32 E CA -0.809 55.723 56.400 0.221 0.000 0.757 32 E CB 2.893 32.671 29.700 0.130 0.000 1.231 32 E HN 0.696 nan 8.360 nan 0.000 0.439 33 Y N 3.423 123.814 120.300 0.152 0.000 2.346 33 Y HA 0.486 5.034 4.550 -0.003 0.000 0.332 33 Y C -0.979 174.979 175.900 0.098 0.000 0.985 33 Y CA -0.887 57.309 58.100 0.160 0.000 1.112 33 Y CB 1.074 39.638 38.460 0.173 0.000 1.170 33 Y HN 0.734 nan 8.280 nan 0.000 0.447 34 I N 2.057 122.633 120.570 0.009 0.000 3.170 34 I HA 1.005 5.173 4.170 -0.004 0.000 0.312 34 I C -1.056 175.012 176.117 -0.081 0.000 1.085 34 I CA -1.355 59.952 61.300 0.012 0.000 0.999 34 I CB 2.101 40.072 38.000 -0.048 0.000 1.233 34 I HN 0.614 nan 8.210 nan 0.000 0.467 35 A N 2.684 125.462 122.820 -0.071 0.000 2.292 35 A HA 0.676 4.993 4.320 -0.004 0.000 0.319 35 A C -0.557 176.838 177.584 -0.315 0.000 1.206 35 A CA -0.643 51.315 52.037 -0.132 0.000 0.835 35 A CB 0.734 19.722 19.000 -0.021 0.000 1.164 35 A HN 0.604 nan 8.150 nan 0.000 0.505 36 K N 1.980 122.048 120.400 -0.554 0.000 2.376 36 K HA 0.359 4.677 4.320 -0.004 0.000 0.257 36 K C -1.481 174.789 176.600 -0.550 0.000 0.939 36 K CA -0.716 55.057 56.287 -0.856 0.000 0.809 36 K CB 1.945 33.203 32.500 -2.070 0.000 1.121 36 K HN 0.605 nan 8.250 nan 0.000 0.425 37 L N 2.442 123.493 121.223 -0.288 0.000 2.325 37 L HA 0.331 4.669 4.340 -0.004 0.000 0.284 37 L C 0.285 177.248 176.870 0.155 0.000 1.089 37 L CA 0.175 55.005 54.840 -0.017 0.000 0.836 37 L CB 0.638 42.706 42.059 0.015 0.000 1.184 37 L HN 0.681 nan 8.230 nan 0.000 0.444 38 G N 3.471 112.511 108.800 0.401 0.000 2.355 38 G HA2 0.189 4.147 3.960 -0.004 0.000 0.276 38 G HA3 0.189 4.147 3.960 -0.004 0.000 0.276 38 G C -0.517 174.602 174.900 0.365 0.000 1.198 38 G CA -0.483 44.908 45.100 0.486 0.000 0.876 38 G HN 0.775 nan 8.290 nan 0.000 0.478 39 D N 1.684 122.243 120.400 0.265 0.000 2.424 39 D HA 0.061 4.698 4.640 -0.004 0.000 0.244 39 D C 1.700 178.173 176.300 0.289 0.000 1.134 39 D CA -0.384 53.752 54.000 0.228 0.000 0.881 39 D CB 0.752 41.643 40.800 0.152 0.000 1.191 39 D HN 0.195 nan 8.370 nan 0.000 0.445 40 L N 2.483 123.884 121.223 0.298 0.000 2.191 40 L HA -0.095 4.242 4.340 -0.004 0.000 0.212 40 L C 1.266 178.291 176.870 0.258 0.000 1.103 40 L CA 0.913 55.953 54.840 0.333 0.000 0.769 40 L CB -0.263 41.911 42.059 0.191 0.000 0.908 40 L HN 0.564 nan 8.230 nan 0.000 0.438 41 D N -0.276 120.228 120.400 0.175 0.000 2.338 41 D HA 0.053 4.691 4.640 -0.004 0.000 0.224 41 D C 2.007 178.371 176.300 0.107 0.000 0.967 41 D CA 1.114 55.191 54.000 0.128 0.000 0.896 41 D CB 0.253 41.106 40.800 0.088 0.000 1.028 41 D HN 0.229 nan 8.370 nan 0.000 0.493 42 A N 0.482 123.358 122.820 0.092 0.000 2.251 42 A HA 0.076 4.394 4.320 -0.004 0.000 0.209 42 A C 1.639 179.211 177.584 -0.019 0.000 1.187 42 A CA -0.269 51.790 52.037 0.036 0.000 0.823 42 A CB -0.888 18.133 19.000 0.035 0.000 0.846 42 A HN 0.185 nan 8.150 nan 0.000 0.486 43 F N 1.640 121.482 119.950 -0.179 0.000 2.063 43 F HA -0.349 4.176 4.527 -0.004 0.000 0.298 43 F C 1.962 177.527 175.800 -0.392 0.000 1.105 43 F CA 2.590 60.341 58.000 -0.415 0.000 1.215 43 F CB -0.127 38.360 39.000 -0.855 0.000 0.972 43 F HN 0.318 nan 8.300 nan 0.000 0.483 44 E N 0.257 120.159 120.200 -0.496 0.000 2.070 44 E HA -0.289 4.058 4.350 -0.004 0.000 0.197 44 E C 2.061 178.391 176.600 -0.450 0.000 1.004 44 E CA 2.162 58.235 56.400 -0.545 0.000 0.805 44 E CB -0.383 29.199 29.700 -0.197 0.000 0.744 44 E HN 0.601 nan 8.360 nan 0.000 0.451 45 Q N 0.201 119.835 119.800 -0.277 0.000 2.079 45 Q HA -0.120 4.218 4.340 -0.004 0.000 0.200 45 Q C 2.193 178.062 176.000 -0.217 0.000 0.974 45 Q CA 1.429 57.120 55.803 -0.188 0.000 0.840 45 Q CB -0.109 28.570 28.738 -0.099 0.000 0.898 45 Q HN 0.341 nan 8.270 nan 0.000 0.430 46 Q N -0.097 119.548 119.800 -0.259 0.000 2.084 46 Q HA -0.170 4.168 4.340 -0.004 0.000 0.202 46 Q C 2.010 177.745 176.000 -0.442 0.000 0.978 46 Q CA 1.134 56.815 55.803 -0.204 0.000 0.844 46 Q CB -0.248 28.450 28.738 -0.065 0.000 0.898 46 Q HN 0.262 nan 8.270 nan 0.000 0.426 47 L N 0.800 121.466 121.223 -0.929 0.000 1.994 47 L HA -0.171 4.166 4.340 -0.004 0.000 0.208 47 L C 1.980 178.657 176.870 -0.322 0.000 1.071 47 L CA 1.676 55.887 54.840 -1.048 0.000 0.745 47 L CB -0.655 40.589 42.059 -1.358 0.000 0.892 47 L HN 0.213 nan 8.230 nan 0.000 0.431 48 L N -0.505 120.577 121.223 -0.235 0.000 2.042 48 L HA -0.237 4.100 4.340 -0.004 0.000 0.210 48 L C 2.663 179.539 176.870 0.009 0.000 1.076 48 L CA 1.331 56.150 54.840 -0.036 0.000 0.749 48 L CB -1.055 40.952 42.059 -0.087 0.000 0.893 48 L HN 0.428 nan 8.230 nan 0.000 0.432 49 A N -0.151 122.649 122.820 -0.034 0.000 1.933 49 A HA -0.272 4.046 4.320 -0.004 0.000 0.218 49 A C 2.195 179.803 177.584 0.039 0.000 1.175 49 A CA 1.522 53.562 52.037 0.004 0.000 0.628 49 A CB -0.838 18.167 19.000 0.009 0.000 0.814 49 A HN 0.446 nan 8.150 nan 0.000 0.444 50 F N -0.623 119.246 119.950 -0.136 0.000 2.134 50 F HA -0.174 4.350 4.527 -0.004 0.000 0.299 50 F C 1.883 177.511 175.800 -0.287 0.000 1.097 50 F CA 1.887 59.777 58.000 -0.184 0.000 1.264 50 F CB -0.213 38.691 39.000 -0.160 0.000 1.001 50 F HN 0.225 nan 8.300 nan 0.000 0.479 51 F N 0.502 120.406 119.950 -0.076 0.000 2.234 51 F HA -0.096 4.428 4.527 -0.005 0.000 0.296 51 F C 2.432 178.128 175.800 -0.174 0.000 1.089 51 F CA 0.836 58.717 58.000 -0.198 0.000 1.343 51 F CB -0.393 38.554 39.000 -0.088 0.000 1.040 51 F HN -0.096 nan 8.300 nan 0.000 0.498 52 E N 0.639 120.864 120.200 0.043 0.000 2.153 52 E HA -0.191 4.157 4.350 -0.004 0.000 0.194 52 E C 1.516 178.084 176.600 -0.054 0.000 0.988 52 E CA 1.088 57.485 56.400 -0.005 0.000 0.811 52 E CB -0.305 29.391 29.700 -0.007 0.000 0.746 52 E HN 0.563 nan 8.360 nan 0.000 0.466 53 E N -0.712 119.431 120.200 -0.095 0.000 2.494 53 E HA 0.077 4.424 4.350 -0.004 0.000 0.193 53 E C 0.857 177.348 176.600 -0.182 0.000 1.074 53 E CA 0.350 56.678 56.400 -0.120 0.000 0.867 53 E CB 0.278 29.913 29.700 -0.108 0.000 0.924 53 E HN 0.341 nan 8.360 nan 0.000 0.502 54 G N 0.733 109.411 108.800 -0.203 0.000 2.163 54 G HA2 -0.251 3.707 3.960 -0.004 0.000 0.213 54 G HA3 -0.251 3.707 3.960 -0.004 0.000 0.213 54 G C 0.388 175.090 174.900 -0.331 0.000 0.991 54 G CA -0.211 44.762 45.100 -0.211 0.000 0.653 54 G HN 0.446 nan 8.290 nan 0.000 0.518 55 A N 0.063 122.529 122.820 -0.591 0.000 2.483 55 A HA 0.622 4.940 4.320 -0.004 0.000 0.238 55 A C 1.285 178.611 177.584 -0.429 0.000 1.070 55 A CA 1.228 52.769 52.037 -0.827 0.000 0.770 55 A CB 0.320 18.119 19.000 -2.002 0.000 1.008 55 A HN 0.361 nan 8.150 nan 0.000 0.497 56 K N 0.707 120.751 120.400 -0.594 0.000 2.262 56 K HA 0.228 4.546 4.320 -0.004 0.000 0.200 56 K C 0.878 177.368 176.600 -0.184 0.000 1.049 56 K CA 0.942 56.963 56.287 -0.443 0.000 0.979 56 K CB 0.202 32.301 32.500 -0.669 0.000 0.773 56 K HN 0.940 nan 8.250 nan 0.000 0.474 57 G N -0.131 108.522 108.800 -0.245 0.000 2.349 57 G HA2 0.392 4.349 3.960 -0.004 0.000 0.294 57 G HA3 0.392 4.349 3.960 -0.004 0.000 0.294 57 G C -1.679 173.378 174.900 0.263 0.000 1.380 57 G CA -0.591 44.640 45.100 0.219 0.000 0.811 57 G HN 0.214 nan 8.290 nan 0.000 0.519 58 C N -1.343 118.324 119.300 0.611 0.000 3.307 58 C HA 0.817 5.275 4.460 -0.004 0.000 0.333 58 C C -0.506 174.990 174.990 0.844 0.000 1.291 58 C CA -1.439 57.929 59.018 0.583 0.000 1.273 58 C CB 0.833 28.897 27.740 0.541 0.000 1.580 58 C HN 0.957 nan 8.230 nan 0.000 0.481 59 N N 0.385 119.529 118.700 0.740 0.000 2.489 59 N HA 0.802 5.540 4.740 -0.004 0.000 0.284 59 N C -0.859 174.957 175.510 0.510 0.000 1.158 59 N CA -0.598 52.826 53.050 0.623 0.000 0.965 59 N CB 0.862 39.704 38.487 0.593 0.000 1.195 59 N HN 0.634 nan 8.380 nan 0.000 0.506 60 I N 0.611 121.429 120.570 0.413 0.000 2.498 60 I HA 0.335 4.502 4.170 -0.004 0.000 0.290 60 I C 0.294 176.574 176.117 0.272 0.000 1.032 60 I CA -0.292 61.239 61.300 0.384 0.000 1.073 60 I CB 1.184 39.399 38.000 0.357 0.000 1.251 60 I HN 0.529 nan 8.210 nan 0.000 0.426 61 T N 3.316 118.015 114.554 0.242 0.000 2.718 61 T HA 0.529 4.876 4.350 -0.004 0.000 0.267 61 T C 0.031 174.742 174.700 0.018 0.000 0.957 61 T CA -0.255 61.924 62.100 0.131 0.000 1.025 61 T CB 1.193 70.140 68.868 0.133 0.000 1.355 61 T HN 0.595 nan 8.240 nan 0.000 0.572 62 S N 2.734 118.395 115.700 -0.064 0.000 2.568 62 S HA 0.283 4.751 4.470 -0.004 0.000 0.282 62 S C -2.201 172.110 174.600 -0.481 0.000 1.338 62 S CA -0.827 57.236 58.200 -0.228 0.000 1.045 62 S CB 0.401 63.502 63.200 -0.165 0.000 0.873 62 S HN 0.624 nan 8.310 nan 0.000 0.516 63 P HA 0.381 nan 4.420 nan 0.000 0.253 63 P C -0.628 176.254 177.300 -0.697 0.000 1.863 63 P CA -0.195 62.497 63.100 -0.680 0.000 1.145 63 P CB -0.553 30.810 31.700 -0.562 0.000 1.666 64 F N -0.468 119.340 119.950 -0.236 0.000 2.661 64 F HA 0.326 4.850 4.527 -0.004 0.000 0.306 64 F C 1.865 177.583 175.800 -0.137 0.000 1.094 64 F CA -0.401 57.369 58.000 -0.384 0.000 1.254 64 F CB 0.260 38.608 39.000 -1.086 0.000 1.040 64 F HN -0.167 nan 8.300 nan 0.000 0.562 65 K N 1.186 121.628 120.400 0.071 0.000 2.009 65 K HA -0.204 4.113 4.320 -0.004 0.000 0.210 65 K C 1.661 178.344 176.600 0.138 0.000 1.049 65 K CA 1.938 58.289 56.287 0.107 0.000 0.929 65 K CB -0.226 32.311 32.500 0.062 0.000 0.714 65 K HN 0.358 nan 8.250 nan 0.000 0.440 66 E N 0.702 120.965 120.200 0.106 0.000 2.038 66 E HA -0.216 4.132 4.350 -0.004 0.000 0.195 66 E C 2.203 178.927 176.600 0.206 0.000 1.000 66 E CA 1.351 57.830 56.400 0.132 0.000 0.803 66 E CB -0.115 29.632 29.700 0.079 0.000 0.750 66 E HN 0.261 nan 8.360 nan 0.000 0.448 67 R N 0.478 121.100 120.500 0.203 0.000 2.096 67 R HA -0.083 4.255 4.340 -0.004 0.000 0.235 67 R C 2.350 178.833 176.300 0.305 0.000 1.127 67 R CA 1.160 57.412 56.100 0.254 0.000 0.968 67 R CB -0.288 30.199 30.300 0.311 0.000 0.861 67 R HN 0.120 nan 8.270 nan 0.000 0.440 68 A N 0.420 123.458 122.820 0.364 0.000 1.898 68 A HA -0.197 4.121 4.320 -0.004 0.000 0.216 68 A C 1.973 179.683 177.584 0.209 0.000 1.181 68 A CA 1.048 53.285 52.037 0.335 0.000 0.620 68 A CB -0.684 18.549 19.000 0.388 0.000 0.819 68 A HN 0.449 nan 8.150 nan 0.000 0.442 69 Y N 0.683 121.031 120.300 0.080 0.000 2.165 69 Y HA -0.247 4.300 4.550 -0.004 0.000 0.286 69 Y C 2.345 178.234 175.900 -0.018 0.000 1.155 69 Y CA 2.268 60.368 58.100 0.000 0.000 1.164 69 Y CB -0.233 38.197 38.460 -0.051 0.000 0.978 69 Y HN 0.315 nan 8.280 nan 0.000 0.513 70 Q N 0.107 119.835 119.800 -0.119 0.000 2.291 70 Q HA -0.099 4.239 4.340 -0.004 0.000 0.205 70 Q C 2.321 178.229 176.000 -0.154 0.000 0.970 70 Q CA 1.201 56.879 55.803 -0.207 0.000 0.876 70 Q CB -0.260 28.453 28.738 -0.041 0.000 0.935 70 Q HN 0.571 nan 8.270 nan 0.000 0.455 71 L N 0.044 121.217 121.223 -0.083 0.000 2.341 71 L HA 0.074 4.411 4.340 -0.004 0.000 0.214 71 L C 1.001 177.816 176.870 -0.091 0.000 1.115 71 L CA -0.139 54.656 54.840 -0.076 0.000 0.820 71 L CB -0.220 41.802 42.059 -0.062 0.000 0.944 71 L HN -0.031 nan 8.230 nan 0.000 0.452 72 A N -0.090 122.667 122.820 -0.104 0.000 2.386 72 A HA 0.026 4.343 4.320 -0.004 0.000 0.248 72 A C 0.665 178.215 177.584 -0.056 0.000 1.082 72 A CA -0.220 51.771 52.037 -0.075 0.000 0.789 72 A CB 0.258 19.232 19.000 -0.043 0.000 1.025 72 A HN 0.186 nan 8.150 nan 0.000 0.490 73 D N -0.018 120.354 120.400 -0.047 0.000 2.216 73 D HA 0.035 4.673 4.640 -0.004 0.000 0.208 73 D C 0.051 176.320 176.300 -0.051 0.000 0.960 73 D CA 1.021 54.996 54.000 -0.042 0.000 0.861 73 D CB 0.385 41.159 40.800 -0.044 0.000 0.985 73 D HN 0.610 nan 8.370 nan 0.000 0.493 74 E N -0.214 119.955 120.200 -0.052 0.000 2.393 74 E HA 0.422 4.769 4.350 -0.004 0.000 0.273 74 E C -0.961 175.487 176.600 -0.254 0.000 0.918 74 E CA -0.825 55.472 56.400 -0.172 0.000 0.773 74 E CB 2.448 32.168 29.700 0.032 0.000 1.275 74 E HN 0.050 nan 8.360 nan 0.000 0.451 75 Y N -2.470 117.681 120.300 -0.248 0.000 2.609 75 Y HA 0.538 5.085 4.550 -0.004 0.000 0.336 75 Y C -0.213 175.524 175.900 -0.271 0.000 1.129 75 Y CA -1.288 56.557 58.100 -0.426 0.000 1.040 75 Y CB 0.433 38.839 38.460 -0.091 0.000 1.310 75 Y HN 0.374 nan 8.280 nan 0.000 0.460 76 S N 0.462 116.117 115.700 -0.076 0.000 2.645 76 S HA 0.146 4.614 4.470 -0.004 0.000 0.266 76 S C 0.915 175.615 174.600 0.166 0.000 1.258 76 S CA -0.014 58.243 58.200 0.094 0.000 0.990 76 S CB 1.628 64.890 63.200 0.104 0.000 0.967 76 S HN 0.996 nan 8.310 nan 0.000 0.556 77 Q N 0.690 120.554 119.800 0.107 0.000 2.135 77 Q HA -0.181 4.156 4.340 -0.004 0.000 0.204 77 Q C 2.229 178.218 176.000 -0.018 0.000 0.981 77 Q CA 1.442 57.279 55.803 0.058 0.000 0.856 77 Q CB -0.131 28.619 28.738 0.020 0.000 0.902 77 Q HN 0.765 nan 8.270 nan 0.000 0.425 78 R N -0.420 120.066 120.500 -0.023 0.000 2.091 78 R HA -0.148 4.190 4.340 -0.004 0.000 0.238 78 R C 2.298 178.542 176.300 -0.093 0.000 1.136 78 R CA 1.306 57.369 56.100 -0.062 0.000 0.959 78 R CB -0.324 29.946 30.300 -0.051 0.000 0.856 78 R HN 0.323 nan 8.270 nan 0.000 0.437 79 A N 1.146 123.923 122.820 -0.071 0.000 1.897 79 A HA -0.169 4.149 4.320 -0.004 0.000 0.215 79 A C 2.034 179.377 177.584 -0.402 0.000 1.181 79 A CA 1.239 53.172 52.037 -0.172 0.000 0.620 79 A CB -0.333 18.667 19.000 0.000 0.000 0.821 79 A HN 0.207 nan 8.150 nan 0.000 0.443 80 K N -0.478 119.810 120.400 -0.187 0.000 2.009 80 K HA -0.130 4.188 4.320 -0.004 0.000 0.210 80 K C 1.883 178.305 176.600 -0.296 0.000 1.049 80 K CA 1.397 57.540 56.287 -0.240 0.000 0.929 80 K CB -0.257 32.273 32.500 0.049 0.000 0.714 80 K HN 0.329 nan 8.250 nan 0.000 0.440 81 L N 0.833 121.913 121.223 -0.238 0.000 2.017 81 L HA -0.140 4.197 4.340 -0.004 0.000 0.208 81 L C 2.581 179.325 176.870 -0.210 0.000 1.073 81 L CA 2.010 56.676 54.840 -0.291 0.000 0.745 81 L CB -1.429 40.448 42.059 -0.303 0.000 0.894 81 L HN 0.320 nan 8.230 nan 0.000 0.432 82 A N -1.062 121.654 122.820 -0.172 0.000 2.067 82 A HA -0.172 4.145 4.320 -0.004 0.000 0.219 82 A C 1.095 178.504 177.584 -0.292 0.000 1.158 82 A CA 0.741 52.691 52.037 -0.146 0.000 0.661 82 A CB -0.360 18.550 19.000 -0.151 0.000 0.801 82 A HN 0.602 nan 8.150 nan 0.000 0.452 83 E N -2.101 117.760 120.200 -0.565 0.000 2.440 83 E HA -0.199 4.149 4.350 -0.004 0.000 0.246 83 E C 0.018 176.188 176.600 -0.717 0.000 1.165 83 E CA 0.240 56.148 56.400 -0.820 0.000 0.726 83 E CB -2.058 27.456 29.700 -0.310 0.000 1.271 83 E HN 1.075 nan 8.360 nan 0.000 0.397 84 A N -0.451 121.926 122.820 -0.739 0.000 2.608 84 A HA 0.675 4.993 4.320 -0.004 0.000 0.292 84 A C -1.142 176.343 177.584 -0.166 0.000 1.066 84 A CA -0.136 51.743 52.037 -0.264 0.000 0.676 84 A CB 1.961 20.886 19.000 -0.125 0.000 1.277 84 A HN 0.590 nan 8.150 nan 0.000 0.413 85 C N 1.951 121.277 119.300 0.043 0.000 2.686 85 C HA 0.800 5.257 4.460 -0.004 0.000 0.318 85 C C 0.144 175.218 174.990 0.141 0.000 1.160 85 C CA -0.213 58.864 59.018 0.099 0.000 1.396 85 C CB 1.628 29.490 27.740 0.203 0.000 1.924 85 C HN 1.179 nan 8.230 nan 0.000 0.471 86 N N 1.836 120.616 118.700 0.134 0.000 2.184 86 N HA 0.173 4.910 4.740 -0.004 0.000 0.206 86 N C -0.317 175.343 175.510 0.250 0.000 1.151 86 N CA 0.012 53.168 53.050 0.177 0.000 0.878 86 N CB 0.698 39.258 38.487 0.122 0.000 1.014 86 N HN 0.738 nan 8.380 nan 0.000 0.512 87 T N 1.157 115.860 114.554 0.248 0.000 2.991 87 T HA 0.518 4.865 4.350 -0.004 0.000 0.303 87 T C -0.855 174.073 174.700 0.380 0.000 1.015 87 T CA -0.530 61.772 62.100 0.337 0.000 1.007 87 T CB 1.971 70.940 68.868 0.167 0.000 1.034 87 T HN 0.005 nan 8.240 nan 0.000 0.446 88 L N 2.550 124.103 121.223 0.550 0.000 2.362 88 L HA 0.680 5.017 4.340 -0.004 0.000 0.271 88 L C -0.233 177.014 176.870 0.628 0.000 1.002 88 L CA -0.907 54.210 54.840 0.462 0.000 0.818 88 L CB 2.244 44.527 42.059 0.372 0.000 1.298 88 L HN 0.404 nan 8.230 nan 0.000 0.420 89 K N 3.008 123.675 120.400 0.445 0.000 2.426 89 K HA 0.331 4.649 4.320 -0.004 0.000 0.254 89 K C -0.999 175.659 176.600 0.097 0.000 0.936 89 K CA -0.787 55.755 56.287 0.425 0.000 0.801 89 K CB 1.794 34.589 32.500 0.492 0.000 1.139 89 K HN 0.440 nan 8.250 nan 0.000 0.424 90 K N 6.525 126.906 120.400 -0.032 0.000 2.310 90 K HA 0.192 4.509 4.320 -0.004 0.000 0.290 90 K C -0.303 176.276 176.600 -0.036 0.000 1.077 90 K CA -0.433 55.753 56.287 -0.168 0.000 0.922 90 K CB 0.384 32.782 32.500 -0.169 0.000 1.057 90 K HN 0.564 nan 8.250 nan 0.000 0.479 91 L N 3.256 124.460 121.223 -0.032 0.000 2.472 91 L HA 0.024 4.361 4.340 -0.004 0.000 0.260 91 L C 1.177 178.028 176.870 -0.032 0.000 1.209 91 L CA -0.601 54.224 54.840 -0.024 0.000 0.817 91 L CB 0.412 42.450 42.059 -0.035 0.000 1.106 91 L HN 0.718 nan 8.230 nan 0.000 0.479 92 D N 0.624 121.007 120.400 -0.029 0.000 2.218 92 D HA -0.162 4.475 4.640 -0.004 0.000 0.204 92 D C 1.237 177.518 176.300 -0.031 0.000 0.976 92 D CA 1.261 55.245 54.000 -0.027 0.000 0.853 92 D CB -0.128 40.658 40.800 -0.023 0.000 0.939 92 D HN 0.632 nan 8.370 nan 0.000 0.481 93 D N -1.156 119.224 120.400 -0.033 0.000 2.340 93 D HA 0.100 4.738 4.640 -0.004 0.000 0.220 93 D C 1.542 177.821 176.300 -0.035 0.000 1.039 93 D CA 0.769 54.750 54.000 -0.032 0.000 0.866 93 D CB 0.051 40.833 40.800 -0.031 0.000 0.913 93 D HN 0.228 nan 8.370 nan 0.000 0.523 94 G N 0.003 108.778 108.800 -0.042 0.000 2.232 94 G HA2 -0.275 3.683 3.960 -0.004 0.000 0.226 94 G HA3 -0.275 3.683 3.960 -0.004 0.000 0.226 94 G C 0.196 175.056 174.900 -0.066 0.000 0.996 94 G CA -0.098 44.972 45.100 -0.051 0.000 0.626 94 G HN 0.429 nan 8.290 nan 0.000 0.509 95 K N 0.500 120.867 120.400 -0.054 0.000 2.382 95 K HA 0.456 4.773 4.320 -0.004 0.000 0.275 95 K C 0.310 176.864 176.600 -0.076 0.000 1.009 95 K CA -0.193 56.064 56.287 -0.051 0.000 0.970 95 K CB 0.960 33.450 32.500 -0.016 0.000 0.934 95 K HN 0.202 nan 8.250 nan 0.000 0.479 96 L N 4.257 125.415 121.223 -0.108 0.000 2.261 96 L HA 0.174 4.512 4.340 -0.004 0.000 0.289 96 L C -0.689 176.173 176.870 -0.012 0.000 1.059 96 L CA -0.571 54.170 54.840 -0.165 0.000 0.816 96 L CB 0.089 41.998 42.059 -0.251 0.000 1.191 96 L HN 0.568 nan 8.230 nan 0.000 0.431 97 Y N 4.067 124.324 120.300 -0.071 0.000 2.335 97 Y HA 0.569 5.116 4.550 -0.005 0.000 0.339 97 Y C 0.090 176.042 175.900 0.088 0.000 0.987 97 Y CA -0.736 57.373 58.100 0.014 0.000 1.140 97 Y CB 1.278 39.750 38.460 0.019 0.000 1.173 97 Y HN 0.583 nan 8.280 nan 0.000 0.486 98 A N 5.368 127.997 122.820 -0.318 0.000 2.301 98 A HA 0.523 4.840 4.320 -0.004 0.000 0.312 98 A C -1.064 176.360 177.584 -0.267 0.000 1.182 98 A CA -0.401 51.566 52.037 -0.116 0.000 0.826 98 A CB 0.762 19.812 19.000 0.083 0.000 1.134 98 A HN 0.787 nan 8.150 nan 0.000 0.501 99 D N 0.340 120.734 120.400 -0.011 0.000 2.531 99 D HA 0.377 5.014 4.640 -0.004 0.000 0.244 99 D C -1.435 174.890 176.300 0.042 0.000 1.090 99 D CA -0.403 53.609 54.000 0.020 0.000 0.989 99 D CB 1.665 42.548 40.800 0.139 0.000 1.433 99 D HN 0.423 nan 8.370 nan 0.000 0.492 100 N N 0.171 118.875 118.700 0.007 0.000 2.540 100 N HA 0.138 4.875 4.740 -0.004 0.000 0.275 100 N C -0.175 175.315 175.510 -0.033 0.000 1.053 100 N CA -0.218 52.827 53.050 -0.008 0.000 0.876 100 N CB 1.253 39.711 38.487 -0.047 0.000 1.284 100 N HN 0.374 nan 8.380 nan 0.000 0.518 101 T N -0.766 113.774 114.554 -0.024 0.000 3.122 101 T HA 0.123 4.470 4.350 -0.004 0.000 0.250 101 T C 0.773 175.430 174.700 -0.072 0.000 1.067 101 T CA 0.061 62.124 62.100 -0.062 0.000 0.966 101 T CB 0.294 69.151 68.868 -0.018 0.000 1.002 101 T HN 0.203 nan 8.240 nan 0.000 0.542 102 D N 2.297 122.667 120.400 -0.051 0.000 2.117 102 D HA -0.033 4.604 4.640 -0.004 0.000 0.197 102 D C 2.317 178.563 176.300 -0.090 0.000 0.987 102 D CA 1.598 55.568 54.000 -0.050 0.000 0.829 102 D CB -0.644 40.137 40.800 -0.031 0.000 0.961 102 D HN 0.576 nan 8.370 nan 0.000 0.460 103 G N 1.508 110.240 108.800 -0.113 0.000 2.404 103 G HA2 -0.177 3.780 3.960 -0.004 0.000 0.215 103 G HA3 -0.177 3.780 3.960 -0.004 0.000 0.215 103 G C 1.806 176.600 174.900 -0.177 0.000 1.174 103 G CA 0.865 45.881 45.100 -0.140 0.000 0.780 103 G HN 0.425 nan 8.290 nan 0.000 0.537 104 I N -0.885 119.547 120.570 -0.231 0.000 2.546 104 I HA 0.148 4.315 4.170 -0.004 0.000 0.255 104 I C 2.612 178.547 176.117 -0.303 0.000 1.163 104 I CA 1.054 62.145 61.300 -0.348 0.000 1.457 104 I CB -0.693 36.951 38.000 -0.594 0.000 1.092 104 I HN 0.070 nan 8.210 nan 0.000 0.434 105 G N 2.171 110.860 108.800 -0.186 0.000 2.421 105 G HA2 -0.233 3.724 3.960 -0.004 0.000 0.216 105 G HA3 -0.233 3.724 3.960 -0.004 0.000 0.216 105 G C 1.600 176.392 174.900 -0.180 0.000 1.171 105 G CA 0.960 45.990 45.100 -0.117 0.000 0.775 105 G HN 0.372 nan 8.290 nan 0.000 0.543 106 L N 0.928 122.057 121.223 -0.157 0.000 2.017 106 L HA -0.018 4.319 4.340 -0.004 0.000 0.208 106 L C 2.905 179.638 176.870 -0.228 0.000 1.073 106 L CA 1.535 56.260 54.840 -0.192 0.000 0.745 106 L CB -0.790 41.159 42.059 -0.183 0.000 0.894 106 L HN 0.080 nan 8.230 nan 0.000 0.432 107 V N -0.428 119.370 119.914 -0.193 0.000 2.332 107 V HA -0.346 3.771 4.120 -0.004 0.000 0.248 107 V C 2.521 178.527 176.094 -0.148 0.000 1.055 107 V CA 2.334 64.537 62.300 -0.161 0.000 1.038 107 V CB -0.982 30.756 31.823 -0.143 0.000 0.651 107 V HN 0.591 nan 8.190 nan 0.000 0.450 108 T N -0.858 113.592 114.554 -0.173 0.000 2.746 108 T HA -0.212 4.135 4.350 -0.004 0.000 0.267 108 T C 1.723 176.295 174.700 -0.214 0.000 1.039 108 T CA 1.811 63.790 62.100 -0.201 0.000 1.142 108 T CB -0.350 68.346 68.868 -0.287 0.000 0.866 108 T HN 0.536 nan 8.240 nan 0.000 0.444 109 D N 0.777 121.028 120.400 -0.247 0.000 2.117 109 D HA -0.005 4.633 4.640 -0.004 0.000 0.198 109 D C 2.049 178.296 176.300 -0.087 0.000 0.982 109 D CA 0.734 54.684 54.000 -0.082 0.000 0.828 109 D CB -0.291 40.501 40.800 -0.013 0.000 0.967 109 D HN 0.281 nan 8.370 nan 0.000 0.464 110 L N 0.033 121.164 121.223 -0.152 0.000 2.079 110 L HA -0.193 4.145 4.340 -0.004 0.000 0.210 110 L C 2.554 179.400 176.870 -0.041 0.000 1.081 110 L CA 1.088 55.871 54.840 -0.095 0.000 0.752 110 L CB -0.433 41.570 42.059 -0.094 0.000 0.896 110 L HN 0.141 nan 8.230 nan 0.000 0.433 111 Q N -0.477 119.297 119.800 -0.044 0.000 2.079 111 Q HA -0.230 4.107 4.340 -0.004 0.000 0.200 111 Q C 2.313 178.299 176.000 -0.025 0.000 0.974 111 Q CA 1.291 57.084 55.803 -0.017 0.000 0.840 111 Q CB -0.173 28.556 28.738 -0.014 0.000 0.898 111 Q HN 0.378 nan 8.270 nan 0.000 0.430 112 R N 0.879 121.367 120.500 -0.020 0.000 2.103 112 R HA -0.159 4.179 4.340 -0.004 0.000 0.242 112 R C 1.860 178.071 176.300 -0.147 0.000 1.142 112 R CA 1.280 57.348 56.100 -0.053 0.000 0.960 112 R CB -0.192 30.084 30.300 -0.040 0.000 0.858 112 R HN 0.239 nan 8.270 nan 0.000 0.439 113 L N 0.595 121.673 121.223 -0.241 0.000 2.552 113 L HA 0.051 4.389 4.340 -0.004 0.000 0.227 113 L C 0.005 176.673 176.870 -0.337 0.000 1.146 113 L CA 0.602 55.152 54.840 -0.484 0.000 0.858 113 L CB -0.404 41.055 42.059 -1.000 0.000 0.969 113 L HN 0.385 nan 8.230 nan 0.000 0.451 114 N N -2.163 116.490 118.700 -0.080 0.000 2.754 114 N HA -0.225 4.512 4.740 -0.004 0.000 0.248 114 N C -0.645 175.057 175.510 0.321 0.000 1.093 114 N CA 0.233 53.334 53.050 0.085 0.000 0.699 114 N CB -0.847 37.692 38.487 0.086 0.000 1.016 114 N HN 0.353 nan 8.380 nan 0.000 0.552 115 W N 0.355 121.654 121.300 -0.002 0.000 2.390 115 W HA 0.534 5.188 4.660 -0.010 0.000 0.397 115 W C 0.128 176.622 176.519 -0.042 0.000 0.839 115 W CA -0.414 56.925 57.345 -0.010 0.000 2.576 115 W CB -0.094 29.370 29.460 0.005 0.000 1.346 115 W HN 0.150 nan 8.180 nan 0.000 0.708 116 L N 1.427 122.746 121.223 0.160 0.000 2.980 116 L HA 0.403 4.740 4.340 -0.004 0.000 0.314 116 L C 0.006 176.895 176.870 0.032 0.000 1.303 116 L CA -0.393 54.484 54.840 0.061 0.000 0.785 116 L CB -0.163 41.910 42.059 0.022 0.000 1.190 116 L HN -0.302 nan 8.230 nan 0.000 0.567 117 R N 1.089 121.610 120.500 0.035 0.000 2.543 117 R HA 0.367 4.705 4.340 -0.004 0.000 0.277 117 R C -2.301 173.992 176.300 -0.011 0.000 1.074 117 R CA -1.549 54.560 56.100 0.015 0.000 1.076 117 R CB -0.422 29.889 30.300 0.019 0.000 0.993 117 R HN 0.105 nan 8.270 nan 0.000 0.459 118 P HA -0.048 nan 4.420 nan 0.000 0.266 118 P C -0.518 176.750 177.300 -0.053 0.000 1.195 118 P CA 0.340 63.422 63.100 -0.031 0.000 0.768 118 P CB 0.395 32.082 31.700 -0.021 0.000 0.838 119 N N -0.794 117.856 118.700 -0.084 0.000 2.800 119 N HA -0.179 4.558 4.740 -0.004 0.000 0.250 119 N C -0.195 175.186 175.510 -0.215 0.000 1.078 119 N CA 0.863 53.824 53.050 -0.148 0.000 0.804 119 N CB -1.396 37.023 38.487 -0.114 0.000 1.135 119 N HN 0.640 nan 8.380 nan 0.000 0.565 120 Q N -0.128 119.589 119.800 -0.138 0.000 2.432 120 Q HA 0.048 4.385 4.340 -0.004 0.000 0.264 120 Q C -0.277 175.604 176.000 -0.197 0.000 1.035 120 Q CA 0.552 56.291 55.803 -0.106 0.000 0.908 120 Q CB 0.251 28.958 28.738 -0.052 0.000 1.280 120 Q HN 0.316 nan 8.270 nan 0.000 0.455 121 H N 0.086 119.159 119.070 0.004 0.000 2.623 121 H HA 0.341 4.894 4.556 -0.005 0.000 0.299 121 H C -1.002 174.408 175.328 0.136 0.000 1.052 121 H CA -0.346 55.734 56.048 0.055 0.000 1.231 121 H CB 0.683 30.453 29.762 0.014 0.000 1.389 121 H HN 0.165 nan 8.280 nan 0.000 0.469 122 V N 4.460 124.506 119.914 0.220 0.000 2.448 122 V HA 0.194 4.311 4.120 -0.004 0.000 0.295 122 V C -0.518 175.577 176.094 0.003 0.000 1.025 122 V CA -0.934 61.415 62.300 0.082 0.000 0.859 122 V CB 1.810 33.626 31.823 -0.013 0.000 0.988 122 V HN 0.437 nan 8.190 nan 0.000 0.431 123 L N 6.678 127.784 121.223 -0.196 0.000 2.282 123 L HA 0.656 4.993 4.340 -0.004 0.000 0.288 123 L C -0.572 176.162 176.870 -0.227 0.000 1.033 123 L CA 0.156 54.753 54.840 -0.405 0.000 0.807 123 L CB 0.969 42.511 42.059 -0.863 0.000 1.209 123 L HN 0.555 nan 8.230 nan 0.000 0.423 124 I N 6.352 126.814 120.570 -0.180 0.000 2.389 124 I HA 0.324 4.491 4.170 -0.004 0.000 0.288 124 I C -0.755 175.278 176.117 -0.140 0.000 0.999 124 I CA -0.568 60.643 61.300 -0.148 0.000 1.129 124 I CB 1.469 39.389 38.000 -0.133 0.000 1.288 124 I HN 0.453 nan 8.210 nan 0.000 0.444 125 L N 6.430 127.562 121.223 -0.152 0.000 2.264 125 L HA 0.781 5.118 4.340 -0.004 0.000 0.289 125 L C 0.496 177.295 176.870 -0.119 0.000 1.044 125 L CA -0.393 54.371 54.840 -0.128 0.000 0.807 125 L CB 1.039 43.011 42.059 -0.144 0.000 1.192 125 L HN 0.891 nan 8.230 nan 0.000 0.425 126 G N 2.696 111.445 108.800 -0.084 0.000 2.770 126 G HA2 0.216 4.174 3.960 -0.004 0.000 0.686 126 G HA3 0.216 4.174 3.960 -0.004 0.000 0.686 126 G C -0.574 174.279 174.900 -0.077 0.000 1.180 126 G CA -0.318 44.739 45.100 -0.073 0.000 0.767 126 G HN 0.911 nan 8.290 nan 0.000 0.646 127 A N 0.914 123.695 122.820 -0.065 0.000 2.843 127 A HA 0.821 5.139 4.320 -0.004 0.000 0.248 127 A C 1.032 178.583 177.584 -0.055 0.000 0.904 127 A CA 1.079 53.074 52.037 -0.070 0.000 1.091 127 A CB -0.049 18.904 19.000 -0.079 0.000 1.208 127 A HN 2.213 nan 8.150 nan 0.000 0.476 128 G N -0.720 108.049 108.800 -0.051 0.000 2.543 128 G HA2 0.443 4.401 3.960 -0.004 0.000 0.267 128 G HA3 0.443 4.401 3.960 -0.004 0.000 0.267 128 G C 1.103 175.978 174.900 -0.042 0.000 1.406 128 G CA 0.194 45.269 45.100 -0.041 0.000 1.048 128 G HN 0.627 nan 8.290 nan 0.000 0.548 129 G N -0.352 108.425 108.800 -0.038 0.000 2.432 129 G HA2 0.084 4.042 3.960 -0.004 0.000 0.219 129 G HA3 0.084 4.042 3.960 -0.004 0.000 0.219 129 G C 1.938 176.811 174.900 -0.045 0.000 1.135 129 G CA 1.781 46.858 45.100 -0.038 0.000 0.767 129 G HN 0.881 nan 8.290 nan 0.000 0.550 130 A N 0.473 123.267 122.820 -0.043 0.000 1.883 130 A HA -0.074 4.243 4.320 -0.004 0.000 0.217 130 A C 2.529 180.071 177.584 -0.070 0.000 1.186 130 A CA 2.563 54.574 52.037 -0.043 0.000 0.624 130 A CB -1.061 17.922 19.000 -0.029 0.000 0.822 130 A HN 0.288 nan 8.150 nan 0.000 0.444 131 T N -0.678 113.825 114.554 -0.086 0.000 2.777 131 T HA -0.116 4.231 4.350 -0.004 0.000 0.266 131 T C 1.968 176.561 174.700 -0.178 0.000 1.040 131 T CA 1.616 63.636 62.100 -0.133 0.000 1.141 131 T CB -0.169 68.620 68.868 -0.131 0.000 0.868 131 T HN 0.591 nan 8.240 nan 0.000 0.444 132 K N 0.613 120.945 120.400 -0.112 0.000 2.152 132 K HA -0.066 4.251 4.320 -0.004 0.000 0.206 132 K C 2.285 178.855 176.600 -0.051 0.000 1.048 132 K CA 1.307 57.561 56.287 -0.055 0.000 0.933 132 K CB -0.368 32.148 32.500 0.027 0.000 0.721 132 K HN 0.371 nan 8.250 nan 0.000 0.447 133 G N -0.022 108.732 108.800 -0.076 0.000 2.744 133 G HA2 -0.067 3.890 3.960 -0.004 0.000 0.211 133 G HA3 -0.067 3.890 3.960 -0.004 0.000 0.211 133 G C 1.114 175.949 174.900 -0.107 0.000 1.143 133 G CA 0.743 45.799 45.100 -0.074 0.000 0.788 133 G HN 0.321 nan 8.290 nan 0.000 0.534 134 V N -2.970 116.847 119.914 -0.163 0.000 3.604 134 V HA 0.362 4.480 4.120 -0.004 0.000 0.277 134 V C 2.254 178.195 176.094 -0.255 0.000 1.399 134 V CA 0.066 62.258 62.300 -0.179 0.000 1.034 134 V CB -0.262 31.470 31.823 -0.152 0.000 0.824 134 V HN 0.175 nan 8.190 nan 0.000 0.439 135 L N -0.003 120.961 121.223 -0.432 0.000 2.012 135 L HA -0.150 4.187 4.340 -0.004 0.000 0.210 135 L C 2.591 179.213 176.870 -0.413 0.000 1.073 135 L CA 2.275 56.734 54.840 -0.634 0.000 0.748 135 L CB -0.558 40.626 42.059 -1.458 0.000 0.891 135 L HN 0.460 nan 8.230 nan 0.000 0.431 136 L N 0.719 121.800 121.223 -0.237 0.000 1.989 136 L HA -0.114 4.224 4.340 -0.004 0.000 0.211 136 L C -0.492 176.334 176.870 -0.073 0.000 1.071 136 L CA 2.199 57.023 54.840 -0.025 0.000 0.749 136 L CB -1.582 40.480 42.059 0.003 0.000 0.890 136 L HN 0.059 nan 8.230 nan 0.000 0.431 137 P HA -0.110 nan 4.420 nan 0.000 0.219 137 P C 2.090 179.333 177.300 -0.096 0.000 1.150 137 P CA 1.304 64.344 63.100 -0.100 0.000 0.814 137 P CB -0.001 31.620 31.700 -0.131 0.000 0.787 138 L N -1.433 119.718 121.223 -0.120 0.000 2.027 138 L HA -0.139 4.198 4.340 -0.004 0.000 0.206 138 L C 2.398 179.224 176.870 -0.074 0.000 1.074 138 L CA 1.319 56.093 54.840 -0.110 0.000 0.745 138 L CB -0.949 41.025 42.059 -0.141 0.000 0.898 138 L HN -0.042 nan 8.230 nan 0.000 0.433 139 L N -0.718 120.469 121.223 -0.060 0.000 2.083 139 L HA -0.248 4.089 4.340 -0.004 0.000 0.209 139 L C 2.601 179.484 176.870 0.021 0.000 1.083 139 L CA 1.302 56.143 54.840 0.001 0.000 0.752 139 L CB -0.467 41.636 42.059 0.073 0.000 0.899 139 L HN 0.337 nan 8.230 nan 0.000 0.433 140 Q N -0.404 119.405 119.800 0.015 0.000 2.291 140 Q HA -0.097 4.241 4.340 -0.004 0.000 0.205 140 Q C 1.859 177.856 176.000 -0.004 0.000 0.970 140 Q CA 1.157 56.972 55.803 0.019 0.000 0.876 140 Q CB -0.097 28.646 28.738 0.008 0.000 0.935 140 Q HN 0.526 nan 8.270 nan 0.000 0.455 141 A N 0.208 123.012 122.820 -0.026 0.000 2.327 141 A HA 0.004 4.321 4.320 -0.004 0.000 0.228 141 A C 0.036 177.602 177.584 -0.030 0.000 1.275 141 A CA -0.072 51.946 52.037 -0.031 0.000 0.875 141 A CB -0.015 18.957 19.000 -0.047 0.000 0.925 141 A HN 0.369 nan 8.150 nan 0.000 0.493 142 Q N -0.577 119.209 119.800 -0.023 0.000 2.487 142 Q HA -0.160 4.178 4.340 -0.004 0.000 0.279 142 Q C -0.791 175.176 176.000 -0.054 0.000 1.228 142 Q CA 0.577 56.361 55.803 -0.031 0.000 0.873 142 Q CB -1.197 27.523 28.738 -0.030 0.000 1.260 142 Q HN 0.740 nan 8.270 nan 0.000 0.471 143 Q N 0.930 120.698 119.800 -0.054 0.000 2.267 143 Q HA 0.273 4.610 4.340 -0.004 0.000 0.255 143 Q C 0.069 176.030 176.000 -0.065 0.000 0.923 143 Q CA -0.169 55.593 55.803 -0.069 0.000 0.925 143 Q CB 0.731 29.430 28.738 -0.065 0.000 1.195 143 Q HN 0.152 nan 8.270 nan 0.000 0.417 144 N N 3.421 122.062 118.700 -0.098 0.000 2.420 144 N HA 0.345 5.082 4.740 -0.004 0.000 0.249 144 N C -0.324 175.206 175.510 0.033 0.000 1.033 144 N CA -0.049 52.971 53.050 -0.050 0.000 0.944 144 N CB 1.082 39.479 38.487 -0.149 0.000 1.113 144 N HN 0.432 nan 8.380 nan 0.000 0.502 145 I N 1.832 122.424 120.570 0.036 0.000 2.377 145 I HA 0.266 4.434 4.170 -0.004 0.000 0.293 145 I C -0.054 176.095 176.117 0.052 0.000 0.987 145 I CA -1.013 60.303 61.300 0.026 0.000 1.185 145 I CB 1.871 39.849 38.000 -0.036 0.000 1.341 145 I HN -0.034 nan 8.210 nan 0.000 0.455 146 V N 7.083 127.029 119.914 0.053 0.000 2.370 146 V HA 0.302 4.420 4.120 -0.004 0.000 0.279 146 V C -0.251 175.817 176.094 -0.044 0.000 1.029 146 V CA -0.533 61.790 62.300 0.038 0.000 0.870 146 V CB 1.625 33.503 31.823 0.092 0.000 0.984 146 V HN 0.378 nan 8.190 nan 0.000 0.451 147 L N 5.496 126.704 121.223 -0.026 0.000 2.307 147 L HA 0.906 5.243 4.340 -0.004 0.000 0.284 147 L C 0.040 176.895 176.870 -0.026 0.000 1.023 147 L CA -0.025 54.782 54.840 -0.054 0.000 0.810 147 L CB 1.367 43.387 42.059 -0.065 0.000 1.231 147 L HN 0.733 nan 8.230 nan 0.000 0.423 148 A N 4.127 126.923 122.820 -0.040 0.000 2.449 148 A HA 0.802 5.119 4.320 -0.004 0.000 0.302 148 A C -1.293 176.284 177.584 -0.012 0.000 1.048 148 A CA -0.621 51.418 52.037 0.003 0.000 0.708 148 A CB 1.395 20.395 19.000 0.001 0.000 1.274 148 A HN 0.704 nan 8.150 nan 0.000 0.410 149 N N -0.207 118.505 118.700 0.021 0.000 2.329 149 N HA 0.323 5.060 4.740 -0.004 0.000 0.282 149 N C 0.728 176.265 175.510 0.045 0.000 1.198 149 N CA -0.551 52.503 53.050 0.006 0.000 0.790 149 N CB 1.702 40.172 38.487 -0.027 0.000 1.579 149 N HN 0.617 nan 8.380 nan 0.000 0.475 150 R N 0.458 120.976 120.500 0.030 0.000 2.103 150 R HA -0.038 4.300 4.340 -0.004 0.000 0.242 150 R C -0.364 175.973 176.300 0.062 0.000 1.142 150 R CA 1.468 57.592 56.100 0.041 0.000 0.960 150 R CB -0.398 29.917 30.300 0.026 0.000 0.858 150 R HN 0.576 nan 8.270 nan 0.000 0.439 151 T N 1.111 115.694 114.554 0.049 0.000 2.781 151 T HA 0.131 4.478 4.350 -0.004 0.000 0.305 151 T C 0.042 174.790 174.700 0.080 0.000 1.001 151 T CA -0.535 61.602 62.100 0.063 0.000 0.950 151 T CB 1.037 69.921 68.868 0.026 0.000 0.955 151 T HN 0.195 nan 8.240 nan 0.000 0.471 152 F N 3.498 123.449 119.950 0.002 0.000 2.171 152 F HA -0.177 4.347 4.527 -0.005 0.000 0.300 152 F C 2.564 178.368 175.800 0.007 0.000 1.090 152 F CA 1.876 59.878 58.000 0.004 0.000 1.293 152 F CB -0.095 38.908 39.000 0.006 0.000 1.013 152 F HN 0.626 nan 8.300 nan 0.000 0.486 153 S N -0.138 115.542 115.700 -0.033 0.000 2.383 153 S HA -0.267 4.201 4.470 -0.004 0.000 0.229 153 S C 1.928 176.415 174.600 -0.188 0.000 1.030 153 S CA 1.494 59.634 58.200 -0.100 0.000 1.002 153 S CB -0.669 62.536 63.200 0.009 0.000 0.829 153 S HN 0.484 nan 8.310 nan 0.000 0.467 154 K N 0.771 121.084 120.400 -0.145 0.000 2.148 154 K HA 0.011 4.328 4.320 -0.004 0.000 0.204 154 K C 2.362 178.855 176.600 -0.178 0.000 1.050 154 K CA 1.542 57.757 56.287 -0.121 0.000 0.942 154 K CB -0.492 31.964 32.500 -0.072 0.000 0.724 154 K HN 0.432 nan 8.250 nan 0.000 0.446 155 T N 1.267 115.646 114.554 -0.291 0.000 2.708 155 T HA -0.169 4.179 4.350 -0.004 0.000 0.266 155 T C 1.781 176.272 174.700 -0.348 0.000 1.037 155 T CA 1.540 63.447 62.100 -0.320 0.000 1.146 155 T CB -0.121 68.490 68.868 -0.429 0.000 0.865 155 T HN 0.066 nan 8.240 nan 0.000 0.435 156 K N 1.569 121.633 120.400 -0.560 0.000 2.097 156 K HA -0.053 4.265 4.320 -0.004 0.000 0.206 156 K C 2.113 178.622 176.600 -0.153 0.000 1.049 156 K CA 1.455 57.523 56.287 -0.365 0.000 0.933 156 K CB -0.387 31.883 32.500 -0.382 0.000 0.717 156 K HN 0.444 nan 8.250 nan 0.000 0.442 157 E N 0.080 120.201 120.200 -0.132 0.000 2.077 157 E HA -0.156 4.192 4.350 -0.004 0.000 0.193 157 E C 2.044 178.642 176.600 -0.003 0.000 0.989 157 E CA 1.361 57.728 56.400 -0.055 0.000 0.800 157 E CB -0.150 29.522 29.700 -0.047 0.000 0.746 157 E HN 0.246 nan 8.360 nan 0.000 0.452 158 L N 0.471 121.699 121.223 0.010 0.000 2.056 158 L HA -0.145 4.193 4.340 -0.004 0.000 0.207 158 L C 2.620 179.608 176.870 0.198 0.000 1.078 158 L CA 0.881 55.806 54.840 0.141 0.000 0.749 158 L CB -0.478 41.627 42.059 0.077 0.000 0.901 158 L HN 0.145 nan 8.230 nan 0.000 0.433 159 A N -0.062 122.798 122.820 0.066 0.000 1.902 159 A HA -0.279 4.038 4.320 -0.004 0.000 0.217 159 A C 2.243 179.886 177.584 0.098 0.000 1.181 159 A CA 1.992 54.078 52.037 0.080 0.000 0.623 159 A CB -0.536 18.477 19.000 0.020 0.000 0.818 159 A HN 0.491 nan 8.150 nan 0.000 0.443 160 E N -0.439 119.790 120.200 0.049 0.000 2.077 160 E HA -0.238 4.109 4.350 -0.004 0.000 0.193 160 E C 2.271 178.886 176.600 0.025 0.000 0.989 160 E CA 1.255 57.672 56.400 0.029 0.000 0.800 160 E CB -0.154 29.547 29.700 0.002 0.000 0.746 160 E HN 0.594 nan 8.360 nan 0.000 0.452 161 R N -0.821 119.692 120.500 0.021 0.000 2.096 161 R HA -0.112 4.225 4.340 -0.004 0.000 0.235 161 R C 1.483 177.688 176.300 -0.157 0.000 1.127 161 R CA 1.551 57.585 56.100 -0.110 0.000 0.968 161 R CB -0.129 30.047 30.300 -0.206 0.000 0.861 161 R HN 0.208 nan 8.270 nan 0.000 0.440 162 F N -0.117 119.892 119.950 0.098 0.000 2.727 162 F HA 0.152 4.677 4.527 -0.003 0.000 0.302 162 F C 2.012 177.922 175.800 0.183 0.000 1.097 162 F CA -0.227 57.899 58.000 0.210 0.000 1.330 162 F CB 0.195 39.255 39.000 0.101 0.000 1.084 162 F HN -0.011 nan 8.300 nan 0.000 0.578 163 Q N 1.228 121.142 119.800 0.190 0.000 2.173 163 Q HA -0.176 4.162 4.340 -0.004 0.000 0.208 163 Q C -0.749 175.242 176.000 -0.015 0.000 0.989 163 Q CA 1.969 57.822 55.803 0.083 0.000 0.872 163 Q CB -1.420 27.339 28.738 0.035 0.000 0.909 163 Q HN 0.192 nan 8.270 nan 0.000 0.420 164 P HA -0.095 nan 4.420 nan 0.000 0.230 164 P C -0.057 176.911 177.300 -0.553 0.000 1.158 164 P CA 1.075 63.911 63.100 -0.440 0.000 0.769 164 P CB -0.001 31.255 31.700 -0.741 0.000 0.807 165 Y N -1.693 118.640 120.300 0.055 0.000 2.449 165 Y HA 0.459 5.007 4.550 -0.004 0.000 0.254 165 Y C 1.598 177.528 175.900 0.050 0.000 1.140 165 Y CA 0.279 58.417 58.100 0.063 0.000 1.272 165 Y CB 0.462 38.989 38.460 0.113 0.000 1.114 165 Y HN -0.065 nan 8.280 nan 0.000 0.525 166 G N -0.578 108.302 108.800 0.134 0.000 2.360 166 G HA2 0.031 3.988 3.960 -0.004 0.000 0.276 166 G HA3 0.031 3.988 3.960 -0.004 0.000 0.276 166 G C -1.786 173.151 174.900 0.062 0.000 1.256 166 G CA -1.106 44.041 45.100 0.079 0.000 0.890 166 G HN -0.122 nan 8.290 nan 0.000 0.486 167 N N 0.723 119.449 118.700 0.044 0.000 2.439 167 N HA 0.549 5.287 4.740 -0.004 0.000 0.249 167 N C -0.998 174.540 175.510 0.048 0.000 1.003 167 N CA -0.022 53.054 53.050 0.043 0.000 0.942 167 N CB 1.669 40.178 38.487 0.036 0.000 1.115 167 N HN 0.621 nan 8.380 nan 0.000 0.505 168 I N 1.007 121.611 120.570 0.057 0.000 2.534 168 I HA 0.209 4.377 4.170 -0.004 0.000 0.288 168 I C -1.093 175.057 176.117 0.055 0.000 1.077 168 I CA -0.632 60.697 61.300 0.048 0.000 1.051 168 I CB 1.926 39.951 38.000 0.042 0.000 1.234 168 I HN 0.303 nan 8.210 nan 0.000 0.425 169 Q N 6.468 126.302 119.800 0.058 0.000 2.322 169 Q HA 0.716 5.054 4.340 -0.004 0.000 0.265 169 Q C -1.220 174.818 176.000 0.063 0.000 0.985 169 Q CA -0.783 55.062 55.803 0.069 0.000 0.849 169 Q CB 1.973 30.762 28.738 0.085 0.000 1.274 169 Q HN 0.806 nan 8.270 nan 0.000 0.449 170 A N 3.415 126.278 122.820 0.071 0.000 2.328 170 A HA 0.593 4.911 4.320 -0.004 0.000 0.284 170 A C -0.420 177.296 177.584 0.220 0.000 1.160 170 A CA -0.387 51.690 52.037 0.067 0.000 0.818 170 A CB 0.517 19.494 19.000 -0.039 0.000 1.087 170 A HN 0.667 nan 8.150 nan 0.000 0.504 171 V N 0.508 120.573 119.914 0.251 0.000 3.078 171 V HA 0.812 4.929 4.120 -0.004 0.000 0.311 171 V C 0.188 176.515 176.094 0.388 0.000 1.138 171 V CA -0.388 62.097 62.300 0.307 0.000 1.007 171 V CB 1.262 33.174 31.823 0.148 0.000 1.045 171 V HN 1.097 nan 8.190 nan 0.000 0.432 172 S N 2.196 118.022 115.700 0.210 0.000 2.579 172 S HA 0.186 4.653 4.470 -0.004 0.000 0.275 172 S C 0.949 175.616 174.600 0.111 0.000 1.345 172 S CA 0.334 58.612 58.200 0.130 0.000 1.031 172 S CB 0.634 63.761 63.200 -0.122 0.000 0.892 172 S HN 1.050 nan 8.310 nan 0.000 0.529 173 M N 2.629 122.293 119.600 0.106 0.000 2.279 173 M HA -0.008 4.470 4.480 -0.004 0.000 0.264 173 M C 0.880 177.207 176.300 0.045 0.000 1.062 173 M CA 1.780 57.120 55.300 0.067 0.000 1.099 173 M CB -0.271 32.366 32.600 0.060 0.000 1.394 173 M HN 0.680 nan 8.290 nan 0.000 0.426 174 D N -0.750 119.668 120.400 0.030 0.000 2.339 174 D HA 0.116 4.753 4.640 -0.004 0.000 0.217 174 D C 0.064 176.373 176.300 0.015 0.000 1.050 174 D CA 0.330 54.342 54.000 0.018 0.000 0.856 174 D CB 0.283 41.088 40.800 0.008 0.000 0.922 174 D HN 0.268 nan 8.370 nan 0.000 0.518 175 S N 0.613 116.324 115.700 0.019 0.000 2.617 175 S HA 0.280 4.747 4.470 -0.004 0.000 0.237 175 S C 0.388 175.018 174.600 0.049 0.000 1.142 175 S CA -0.460 57.754 58.200 0.022 0.000 1.167 175 S CB 0.694 63.892 63.200 -0.003 0.000 1.068 175 S HN 0.109 nan 8.310 nan 0.000 0.470 176 I N 3.199 123.806 120.570 0.063 0.000 2.533 176 I HA 0.176 4.343 4.170 -0.004 0.000 0.284 176 I C -2.254 173.940 176.117 0.128 0.000 1.109 176 I CA -2.047 59.305 61.300 0.087 0.000 1.412 176 I CB 0.553 38.590 38.000 0.061 0.000 1.396 176 I HN 0.048 nan 8.210 nan 0.000 0.543 177 P HA -0.002 nan 4.420 nan 0.000 0.263 177 P C -0.504 176.888 177.300 0.154 0.000 1.195 177 P CA -0.238 62.939 63.100 0.129 0.000 0.762 177 P CB 0.433 32.202 31.700 0.115 0.000 0.799 178 L N 4.872 126.139 121.223 0.072 0.000 2.407 178 L HA 0.163 4.500 4.340 -0.004 0.000 0.282 178 L C -0.077 176.761 176.870 -0.054 0.000 1.110 178 L CA 0.851 55.721 54.840 0.051 0.000 0.863 178 L CB -0.348 41.730 42.059 0.031 0.000 1.207 178 L HN 0.325 nan 8.230 nan 0.000 0.454 179 Q N 2.549 122.256 119.800 -0.155 0.000 2.687 179 Q HA 0.326 4.663 4.340 -0.004 0.000 0.295 179 Q C -0.963 174.775 176.000 -0.437 0.000 0.920 179 Q CA -0.746 54.845 55.803 -0.353 0.000 0.766 179 Q CB 1.888 30.276 28.738 -0.584 0.000 1.467 179 Q HN 0.417 nan 8.270 nan 0.000 0.415 180 T N 1.653 115.984 114.554 -0.370 0.000 2.794 180 T HA 0.431 4.778 4.350 -0.004 0.000 0.296 180 T C -0.663 173.777 174.700 -0.433 0.000 0.949 180 T CA 0.167 62.109 62.100 -0.263 0.000 1.101 180 T CB -0.181 68.593 68.868 -0.157 0.000 0.905 180 T HN 0.170 nan 8.240 nan 0.000 0.516 181 Y N 1.854 122.113 120.300 -0.067 0.000 2.330 181 Y HA 0.215 4.762 4.550 -0.005 0.000 0.336 181 Y C 1.531 177.343 175.900 -0.146 0.000 1.036 181 Y CA -0.815 57.237 58.100 -0.080 0.000 1.125 181 Y CB 1.031 39.443 38.460 -0.079 0.000 1.194 181 Y HN 0.655 nan 8.280 nan 0.000 0.469 182 D N 2.094 122.502 120.400 0.013 0.000 2.218 182 D HA -0.084 4.553 4.640 -0.004 0.000 0.204 182 D C -0.172 175.982 176.300 -0.243 0.000 0.976 182 D CA 1.416 55.355 54.000 -0.101 0.000 0.853 182 D CB 0.444 41.210 40.800 -0.056 0.000 0.939 182 D HN 0.249 nan 8.370 nan 0.000 0.481 183 L N 0.012 121.123 121.223 -0.187 0.000 2.513 183 L HA 0.298 4.636 4.340 -0.004 0.000 0.261 183 L C -1.662 175.083 176.870 -0.209 0.000 0.945 183 L CA -0.657 54.004 54.840 -0.297 0.000 0.848 183 L CB 2.492 44.431 42.059 -0.200 0.000 1.334 183 L HN -0.356 nan 8.230 nan 0.000 0.407 184 V N 5.819 125.571 119.914 -0.270 0.000 2.487 184 V HA 0.567 4.685 4.120 -0.004 0.000 0.298 184 V C -0.221 175.895 176.094 0.038 0.000 1.028 184 V CA -0.385 61.853 62.300 -0.103 0.000 0.860 184 V CB 1.707 33.559 31.823 0.049 0.000 0.991 184 V HN 0.604 nan 8.190 nan 0.000 0.427 185 I N 3.847 124.400 120.570 -0.027 0.000 2.406 185 I HA 0.390 4.557 4.170 -0.004 0.000 0.290 185 I C -0.228 175.763 176.117 -0.210 0.000 0.999 185 I CA -0.527 60.769 61.300 -0.006 0.000 1.124 185 I CB 1.841 39.835 38.000 -0.009 0.000 1.289 185 I HN 0.595 nan 8.210 nan 0.000 0.441 186 N N 5.057 123.506 118.700 -0.419 0.000 2.419 186 N HA 0.486 5.223 4.740 -0.004 0.000 0.264 186 N C -0.097 175.270 175.510 -0.239 0.000 1.031 186 N CA -0.141 52.540 53.050 -0.614 0.000 0.951 186 N CB 1.443 39.186 38.487 -1.241 0.000 1.101 186 N HN 0.721 nan 8.380 nan 0.000 0.488 187 A N 2.363 125.077 122.820 -0.177 0.000 2.616 187 A HA 0.209 4.526 4.320 -0.004 0.000 0.294 187 A C 0.336 177.872 177.584 -0.081 0.000 1.091 187 A CA -0.356 51.627 52.037 -0.091 0.000 0.971 187 A CB -0.649 18.301 19.000 -0.082 0.000 1.222 187 A HN 0.664 nan 8.150 nan 0.000 0.521 188 T N -2.480 112.017 114.554 -0.095 0.000 2.934 188 T HA 0.467 4.814 4.350 -0.004 0.000 0.283 188 T C 1.302 175.983 174.700 -0.031 0.000 1.005 188 T CA 0.301 62.367 62.100 -0.058 0.000 1.041 188 T CB 1.545 70.380 68.868 -0.054 0.000 1.042 188 T HN 0.524 nan 8.240 nan 0.000 0.505 189 S N 2.194 117.884 115.700 -0.017 0.000 2.371 189 S HA 0.326 4.794 4.470 -0.004 0.000 0.221 189 S C 1.653 176.257 174.600 0.006 0.000 1.036 189 S CA 0.256 58.454 58.200 -0.003 0.000 0.965 189 S CB -1.401 61.795 63.200 -0.007 0.000 0.845 189 S HN 1.806 nan 8.310 nan 0.000 0.475 199 V N 2.268 122.225 119.914 0.071 0.000 2.644 199 V HA 0.092 4.209 4.120 -0.004 0.000 0.305 199 V C 0.517 176.653 176.094 0.070 0.000 1.053 199 V CA 0.725 63.070 62.300 0.076 0.000 1.186 199 V CB 0.399 32.287 31.823 0.109 0.000 0.895 199 V HN 0.915 nan 8.190 nan 0.000 0.490 200 D N 5.530 125.967 120.400 0.061 0.000 2.502 200 D HA 0.111 4.749 4.640 -0.004 0.000 0.249 200 D C 1.030 177.369 176.300 0.065 0.000 1.188 200 D CA 0.889 54.922 54.000 0.056 0.000 0.890 200 D CB 1.301 42.133 40.800 0.055 0.000 1.140 200 D HN 0.741 nan 8.370 nan 0.000 0.505 201 A N 5.002 127.850 122.820 0.047 0.000 2.024 201 A HA -0.204 4.113 4.320 -0.004 0.000 0.220 201 A C 1.907 179.519 177.584 0.047 0.000 1.164 201 A CA 1.125 53.184 52.037 0.036 0.000 0.643 201 A CB -0.329 18.677 19.000 0.009 0.000 0.806 201 A HN 0.639 nan 8.150 nan 0.000 0.451 202 E N 0.010 120.240 120.200 0.049 0.000 2.153 202 E HA -0.157 4.190 4.350 -0.004 0.000 0.194 202 E C 1.929 178.581 176.600 0.088 0.000 0.988 202 E CA 0.802 57.234 56.400 0.054 0.000 0.811 202 E CB -0.359 29.367 29.700 0.044 0.000 0.746 202 E HN 0.596 nan 8.360 nan 0.000 0.466 203 I N 0.841 121.479 120.570 0.113 0.000 2.163 203 I HA -0.207 3.960 4.170 -0.004 0.000 0.240 203 I C 2.547 178.796 176.117 0.220 0.000 1.081 203 I CA 0.797 62.202 61.300 0.175 0.000 1.353 203 I CB -1.194 36.908 38.000 0.170 0.000 1.054 203 I HN 0.102 nan 8.210 nan 0.000 0.407 204 L N 0.520 121.865 121.223 0.203 0.000 2.013 204 L HA -0.262 4.076 4.340 -0.004 0.000 0.212 204 L C 2.548 179.577 176.870 0.265 0.000 1.073 204 L CA 1.563 56.571 54.840 0.280 0.000 0.753 204 L CB -0.685 41.441 42.059 0.111 0.000 0.890 204 L HN 0.250 nan 8.230 nan 0.000 0.432 205 K N -0.024 120.452 120.400 0.126 0.000 2.211 205 K HA -0.161 4.157 4.320 -0.004 0.000 0.204 205 K C 1.918 178.602 176.600 0.139 0.000 1.047 205 K CA 1.097 57.439 56.287 0.091 0.000 0.935 205 K CB -0.124 32.401 32.500 0.042 0.000 0.728 205 K HN 0.382 nan 8.250 nan 0.000 0.452 206 L N 0.040 121.359 121.223 0.161 0.000 2.446 206 L HA 0.071 4.409 4.340 -0.004 0.000 0.219 206 L C 1.310 178.259 176.870 0.131 0.000 1.116 206 L CA -0.344 54.565 54.840 0.116 0.000 0.844 206 L CB -0.280 41.822 42.059 0.071 0.000 0.970 206 L HN 0.076 nan 8.230 nan 0.000 0.457 207 G N -0.569 108.373 108.800 0.236 0.000 2.491 207 G HA2 0.110 4.068 3.960 -0.004 0.000 0.238 207 G HA3 0.110 4.068 3.960 -0.004 0.000 0.238 207 G C 0.668 175.535 174.900 -0.055 0.000 1.277 207 G CA -0.198 44.933 45.100 0.052 0.000 0.851 207 G HN 0.101 nan 8.290 nan 0.000 0.573 208 S N 0.296 115.827 115.700 -0.282 0.000 2.492 208 S HA 0.468 4.936 4.470 -0.004 0.000 0.218 208 S C 0.858 175.228 174.600 -0.383 0.000 1.016 208 S CA 0.688 58.758 58.200 -0.218 0.000 0.916 208 S CB 0.323 63.407 63.200 -0.195 0.000 0.791 208 S HN 1.169 nan 8.310 nan 0.000 0.513 209 A N 0.895 123.206 122.820 -0.847 0.000 2.566 209 A HA 0.742 5.060 4.320 -0.004 0.000 0.297 209 A C -1.845 175.077 177.584 -1.104 0.000 1.059 209 A CA -0.643 50.800 52.037 -0.991 0.000 0.691 209 A CB 0.871 18.833 19.000 -1.729 0.000 1.282 209 A HN 0.199 nan 8.150 nan 0.000 0.401 210 F N 0.821 120.660 119.950 -0.186 0.000 2.539 210 F HA 0.568 5.093 4.527 -0.003 0.000 0.318 210 F C -0.725 175.349 175.800 0.457 0.000 1.135 210 F CA -0.425 57.685 58.000 0.183 0.000 0.915 210 F CB 2.005 41.101 39.000 0.161 0.000 1.176 210 F HN 0.613 nan 8.300 nan 0.000 0.440 211 Y N 2.674 123.265 120.300 0.484 0.000 2.350 211 Y HA 0.414 4.963 4.550 -0.002 0.000 0.338 211 Y C -1.053 175.044 175.900 0.328 0.000 0.961 211 Y CA -0.894 57.480 58.100 0.457 0.000 1.100 211 Y CB 1.142 39.826 38.460 0.373 0.000 1.179 211 Y HN 0.537 nan 8.280 nan 0.000 0.454 212 D N 5.598 126.038 120.400 0.066 0.000 2.233 212 D HA 0.213 4.850 4.640 -0.004 0.000 0.240 212 D C 0.592 176.890 176.300 -0.002 0.000 1.074 212 D CA -0.212 53.840 54.000 0.086 0.000 0.838 212 D CB 1.441 42.364 40.800 0.207 0.000 1.124 212 D HN 0.797 nan 8.370 nan 0.000 0.475 213 M N 1.278 120.967 119.600 0.149 0.000 2.460 213 M HA -0.082 4.396 4.480 -0.004 0.000 0.263 213 M C 0.699 177.083 176.300 0.140 0.000 1.071 213 M CA 0.768 56.190 55.300 0.204 0.000 1.096 213 M CB 0.050 32.742 32.600 0.154 0.000 1.408 213 M HN 0.248 nan 8.290 nan 0.000 0.463 214 Q N 0.369 120.233 119.800 0.107 0.000 2.340 214 Q HA 0.133 4.470 4.340 -0.004 0.000 0.249 214 Q C -1.095 175.024 176.000 0.199 0.000 0.957 214 Q CA 0.198 56.079 55.803 0.131 0.000 0.882 214 Q CB 0.836 29.627 28.738 0.088 0.000 1.235 214 Q HN 0.210 nan 8.270 nan 0.000 0.439 215 Y N -0.046 120.300 120.300 0.076 0.000 2.327 215 Y HA 0.522 5.067 4.550 -0.008 0.000 0.325 215 Y C -1.408 174.535 175.900 0.072 0.000 0.999 215 Y CA -1.342 56.817 58.100 0.099 0.000 1.195 215 Y CB 1.030 39.598 38.460 0.180 0.000 1.132 215 Y HN 0.603 nan 8.280 nan 0.000 0.455 216 A N 7.093 129.737 122.820 -0.292 0.000 2.366 216 A HA 0.334 4.652 4.320 -0.004 0.000 0.322 216 A C -0.119 177.100 177.584 -0.608 0.000 1.397 216 A CA -0.853 50.959 52.037 -0.376 0.000 0.984 216 A CB 0.054 18.965 19.000 -0.148 0.000 1.149 216 A HN 0.575 nan 8.150 nan 0.000 0.540 217 K N 2.298 122.177 120.400 -0.869 0.000 2.437 217 K HA 0.061 4.378 4.320 -0.004 0.000 0.277 217 K C 1.139 177.587 176.600 -0.254 0.000 1.073 217 K CA 1.395 57.321 56.287 -0.601 0.000 1.105 217 K CB -0.381 31.916 32.500 -0.339 0.000 0.881 217 K HN 1.680 nan 8.250 nan 0.000 0.475 218 G N 2.750 111.457 108.800 -0.155 0.000 2.198 218 G HA2 -0.281 3.677 3.960 -0.004 0.000 0.260 218 G HA3 -0.281 3.677 3.960 -0.004 0.000 0.260 218 G C 0.177 175.029 174.900 -0.080 0.000 1.025 218 G CA 0.997 46.041 45.100 -0.093 0.000 0.769 218 G HN 0.883 nan 8.290 nan 0.000 0.507 219 T N -1.720 112.785 114.554 -0.082 0.000 2.677 219 T HA 0.442 4.790 4.350 -0.004 0.000 0.305 219 T C -1.777 172.902 174.700 -0.035 0.000 1.569 219 T CA -0.040 62.027 62.100 -0.055 0.000 0.984 219 T CB 1.194 70.029 68.868 -0.056 0.000 1.629 219 T HN -0.028 nan 8.240 nan 0.000 0.494 220 D N 2.638 123.025 120.400 -0.023 0.000 2.308 220 D HA 0.364 5.001 4.640 -0.004 0.000 0.251 220 D C 0.640 176.939 176.300 -0.001 0.000 1.127 220 D CA 0.233 54.229 54.000 -0.006 0.000 0.876 220 D CB 1.529 42.319 40.800 -0.016 0.000 1.176 220 D HN 0.720 nan 8.370 nan 0.000 0.446 221 T N 0.222 114.793 114.554 0.028 0.000 2.802 221 T HA 0.144 4.491 4.350 -0.004 0.000 0.305 221 T C -1.699 173.033 174.700 0.052 0.000 1.053 221 T CA -1.219 60.908 62.100 0.046 0.000 1.058 221 T CB 0.852 69.781 68.868 0.101 0.000 0.988 221 T HN 0.036 nan 8.240 nan 0.000 0.539 222 P HA -0.058 nan 4.420 nan 0.000 0.216 222 P C 1.285 178.636 177.300 0.086 0.000 1.153 222 P CA 0.893 64.029 63.100 0.059 0.000 0.858 222 P CB -0.157 31.585 31.700 0.071 0.000 0.789 223 F N 0.119 120.072 119.950 0.006 0.000 2.102 223 F HA -0.207 4.320 4.527 -0.000 0.000 0.298 223 F C 1.906 177.707 175.800 0.001 0.000 1.105 223 F CA 1.356 59.365 58.000 0.014 0.000 1.239 223 F CB -0.400 38.625 39.000 0.041 0.000 0.991 223 F HN -0.254 nan 8.300 nan 0.000 0.474 224 I N 0.965 121.507 120.570 -0.048 0.000 2.252 224 I HA -0.229 3.938 4.170 -0.004 0.000 0.245 224 I C 2.814 178.820 176.117 -0.186 0.000 1.102 224 I CA 1.327 62.534 61.300 -0.154 0.000 1.385 224 I CB -2.327 35.675 38.000 0.004 0.000 1.064 224 I HN 0.248 nan 8.210 nan 0.000 0.414 225 A N 1.261 124.017 122.820 -0.108 0.000 1.883 225 A HA -0.227 4.090 4.320 -0.004 0.000 0.217 225 A C 2.475 179.971 177.584 -0.147 0.000 1.186 225 A CA 1.850 53.828 52.037 -0.099 0.000 0.624 225 A CB -1.047 17.920 19.000 -0.055 0.000 0.822 225 A HN 0.473 nan 8.150 nan 0.000 0.444 226 L N -0.372 120.745 121.223 -0.176 0.000 1.990 226 L HA -0.273 4.065 4.340 -0.004 0.000 0.213 226 L C 2.561 179.251 176.870 -0.301 0.000 1.072 226 L CA 2.438 57.157 54.840 -0.202 0.000 0.755 226 L CB -0.597 41.353 42.059 -0.182 0.000 0.889 226 L HN 0.501 nan 8.230 nan 0.000 0.432 227 C N 0.176 119.182 119.300 -0.490 0.000 2.413 227 C HA -0.180 4.278 4.460 -0.004 0.000 0.276 227 C C 2.695 177.448 174.990 -0.394 0.000 1.248 227 C CA 1.183 59.840 59.018 -0.601 0.000 1.742 227 C CB -0.960 26.249 27.740 -0.885 0.000 2.017 227 C HN 0.496 nan 8.230 nan 0.000 0.481 228 K N 1.329 121.563 120.400 -0.278 0.000 2.148 228 K HA -0.120 4.197 4.320 -0.004 0.000 0.204 228 K C 2.139 178.655 176.600 -0.140 0.000 1.050 228 K CA 1.694 57.876 56.287 -0.176 0.000 0.942 228 K CB -0.200 32.229 32.500 -0.118 0.000 0.724 228 K HN 0.663 nan 8.250 nan 0.000 0.446 229 S N 0.454 116.069 115.700 -0.141 0.000 2.515 229 S HA -0.026 4.441 4.470 -0.004 0.000 0.231 229 S C 1.509 176.049 174.600 -0.101 0.000 0.987 229 S CA 0.610 58.748 58.200 -0.103 0.000 0.936 229 S CB -0.159 62.988 63.200 -0.089 0.000 0.766 229 S HN 0.195 nan 8.310 nan 0.000 0.528 230 L N 0.875 122.015 121.223 -0.138 0.000 2.667 230 L HA 0.429 4.766 4.340 -0.004 0.000 0.232 230 L C 1.556 178.361 176.870 -0.108 0.000 1.138 230 L CA 0.218 54.987 54.840 -0.119 0.000 0.921 230 L CB -0.200 41.772 42.059 -0.146 0.000 1.180 230 L HN 0.502 nan 8.230 nan 0.000 0.487 231 G N 0.736 109.471 108.800 -0.108 0.000 2.137 231 G HA2 -0.254 3.703 3.960 -0.004 0.000 0.237 231 G HA3 -0.254 3.703 3.960 -0.004 0.000 0.237 231 G C 0.040 174.883 174.900 -0.096 0.000 1.002 231 G CA -0.219 44.833 45.100 -0.080 0.000 0.702 231 G HN 0.224 nan 8.290 nan 0.000 0.515 232 L N -0.309 120.807 121.223 -0.178 0.000 2.312 232 L HA 0.645 4.983 4.340 -0.004 0.000 0.281 232 L C 1.362 178.155 176.870 -0.129 0.000 1.070 232 L CA -0.114 54.596 54.840 -0.216 0.000 0.805 232 L CB 1.660 43.361 42.059 -0.596 0.000 1.174 232 L HN 0.133 nan 8.230 nan 0.000 0.434 233 T N -0.450 114.098 114.554 -0.010 0.000 2.964 233 T HA 0.038 4.385 4.350 -0.004 0.000 0.250 233 T C 0.724 175.512 174.700 0.147 0.000 0.982 233 T CA -0.013 62.116 62.100 0.049 0.000 0.959 233 T CB 0.105 69.006 68.868 0.054 0.000 1.141 233 T HN 0.375 nan 8.240 nan 0.000 0.494 234 N N 3.066 121.905 118.700 0.232 0.000 2.895 234 N HA 0.268 5.005 4.740 -0.004 0.000 0.277 234 N C -0.631 175.189 175.510 0.518 0.000 1.185 234 N CA -0.124 53.145 53.050 0.365 0.000 1.106 234 N CB -0.003 38.650 38.487 0.276 0.000 1.422 234 N HN 0.257 nan 8.380 nan 0.000 0.521 235 V N -1.090 119.119 119.914 0.492 0.000 3.040 235 V HA 0.864 4.981 4.120 -0.004 0.000 0.312 235 V C -0.222 176.140 176.094 0.447 0.000 1.115 235 V CA -0.925 61.673 62.300 0.497 0.000 0.998 235 V CB 1.726 33.685 31.823 0.226 0.000 1.042 235 V HN 0.232 nan 8.190 nan 0.000 0.433 236 S N 1.145 117.083 115.700 0.397 0.000 2.533 236 S HA 0.582 5.050 4.470 -0.004 0.000 0.271 236 S C -1.187 173.382 174.600 -0.052 0.000 1.143 236 S CA -0.278 58.007 58.200 0.140 0.000 0.891 236 S CB 1.792 65.029 63.200 0.061 0.000 1.105 236 S HN 1.344 nan 8.310 nan 0.000 0.468 237 D N 1.907 122.276 120.400 -0.052 0.000 2.478 237 D HA 0.414 5.052 4.640 -0.004 0.000 0.274 237 D C 1.056 177.180 176.300 -0.295 0.000 1.234 237 D CA -0.201 53.753 54.000 -0.077 0.000 1.069 237 D CB -0.094 40.786 40.800 0.134 0.000 1.113 237 D HN 0.618 nan 8.370 nan 0.000 0.571 238 G N -1.621 107.124 108.800 -0.092 0.000 3.609 238 G HA2 0.042 3.999 3.960 -0.004 0.000 0.280 238 G HA3 0.042 3.999 3.960 -0.004 0.000 0.280 238 G C 0.438 175.421 174.900 0.137 0.000 1.155 238 G CA -0.468 44.629 45.100 -0.006 0.000 0.876 238 G HN 0.358 nan 8.290 nan 0.000 0.535 239 F N 1.852 121.773 119.950 -0.049 0.000 2.171 239 F HA 0.038 4.565 4.527 -0.000 0.000 0.300 239 F C 2.289 178.126 175.800 0.060 0.000 1.090 239 F CA 1.592 59.449 58.000 -0.239 0.000 1.293 239 F CB -0.104 38.659 39.000 -0.394 0.000 1.013 239 F HN 0.152 nan 8.300 nan 0.000 0.486 240 G N 0.186 109.134 108.800 0.248 0.000 2.422 240 G HA2 -0.289 3.669 3.960 -0.004 0.000 0.218 240 G HA3 -0.289 3.669 3.960 -0.004 0.000 0.218 240 G C 1.726 176.686 174.900 0.100 0.000 1.140 240 G CA 0.765 45.992 45.100 0.212 0.000 0.775 240 G HN 0.473 nan 8.290 nan 0.000 0.545 241 M N -0.206 119.462 119.600 0.114 0.000 2.175 241 M HA 0.060 4.538 4.480 -0.004 0.000 0.264 241 M C 2.312 178.585 176.300 -0.045 0.000 1.063 241 M CA 1.218 56.546 55.300 0.046 0.000 1.119 241 M CB -0.086 32.622 32.600 0.180 0.000 1.377 241 M HN 0.220 nan 8.290 nan 0.000 0.415 242 L N 0.188 121.355 121.223 -0.094 0.000 2.046 242 L HA -0.101 4.237 4.340 -0.004 0.000 0.208 242 L C 2.023 178.775 176.870 -0.198 0.000 1.077 242 L CA 1.562 56.312 54.840 -0.151 0.000 0.747 242 L CB -0.631 41.283 42.059 -0.242 0.000 0.896 242 L HN 0.179 nan 8.230 nan 0.000 0.432 243 V N -0.060 119.694 119.914 -0.267 0.000 2.379 243 V HA -0.194 3.924 4.120 -0.004 0.000 0.245 243 V C 2.762 178.833 176.094 -0.037 0.000 1.044 243 V CA 1.449 63.670 62.300 -0.131 0.000 1.036 243 V CB -1.236 30.577 31.823 -0.016 0.000 0.664 243 V HN 0.585 nan 8.190 nan 0.000 0.453 244 A N 1.001 123.725 122.820 -0.161 0.000 1.898 244 A HA -0.255 4.063 4.320 -0.004 0.000 0.216 244 A C 2.200 179.665 177.584 -0.199 0.000 1.181 244 A CA 1.885 53.605 52.037 -0.527 0.000 0.620 244 A CB -0.469 17.968 19.000 -0.938 0.000 0.819 244 A HN 0.702 nan 8.150 nan 0.000 0.442 245 Q N 0.108 119.851 119.800 -0.095 0.000 2.124 245 Q HA 0.086 4.424 4.340 -0.004 0.000 0.202 245 Q C 1.834 177.825 176.000 -0.015 0.000 0.977 245 Q CA 2.038 57.835 55.803 -0.010 0.000 0.850 245 Q CB -0.951 27.778 28.738 -0.015 0.000 0.901 245 Q HN 0.453 nan 8.270 nan 0.000 0.429 246 A N 1.257 124.050 122.820 -0.045 0.000 1.902 246 A HA 0.048 4.365 4.320 -0.004 0.000 0.217 246 A C 2.448 180.006 177.584 -0.043 0.000 1.181 246 A CA 1.900 53.916 52.037 -0.035 0.000 0.623 246 A CB -1.220 17.748 19.000 -0.054 0.000 0.818 246 A HN 0.589 nan 8.150 nan 0.000 0.443 247 A N -1.259 121.501 122.820 -0.100 0.000 1.933 247 A HA -0.188 4.129 4.320 -0.004 0.000 0.218 247 A C 2.073 179.581 177.584 -0.128 0.000 1.175 247 A CA 1.606 53.556 52.037 -0.145 0.000 0.628 247 A CB -0.877 17.981 19.000 -0.236 0.000 0.814 247 A HN 0.655 nan 8.150 nan 0.000 0.444 248 H N -0.180 118.852 119.070 -0.064 0.000 2.389 248 H HA -0.031 4.523 4.556 -0.005 0.000 0.299 248 H C 2.532 177.793 175.328 -0.111 0.000 1.081 248 H CA 1.562 57.588 56.048 -0.037 0.000 1.345 248 H CB -0.253 29.462 29.762 -0.079 0.000 1.393 248 H HN 0.479 nan 8.280 nan 0.000 0.520 249 S N 0.645 116.266 115.700 -0.131 0.000 2.368 249 S HA -0.146 4.321 4.470 -0.004 0.000 0.225 249 S C 1.981 176.078 174.600 -0.838 0.000 1.030 249 S CA 0.910 58.765 58.200 -0.575 0.000 0.999 249 S CB -0.459 62.332 63.200 -0.681 0.000 0.844 249 S HN 0.303 nan 8.310 nan 0.000 0.459 250 F N 1.967 121.628 119.950 -0.480 0.000 2.102 250 F HA -0.171 4.354 4.527 -0.003 0.000 0.298 250 F C 2.337 178.125 175.800 -0.021 0.000 1.105 250 F CA 1.955 59.859 58.000 -0.160 0.000 1.239 250 F CB -0.484 38.497 39.000 -0.032 0.000 0.991 250 F HN 0.355 nan 8.300 nan 0.000 0.474 251 H N -0.505 118.634 119.070 0.115 0.000 2.352 251 H HA -0.208 4.346 4.556 -0.004 0.000 0.299 251 H C 2.263 177.585 175.328 -0.009 0.000 1.097 251 H CA 1.558 57.654 56.048 0.081 0.000 1.311 251 H CB -0.199 29.600 29.762 0.061 0.000 1.377 251 H HN 0.399 nan 8.280 nan 0.000 0.504 252 L N 0.453 121.579 121.223 -0.162 0.000 2.046 252 L HA -0.184 4.153 4.340 -0.004 0.000 0.208 252 L C 2.041 178.878 176.870 -0.054 0.000 1.077 252 L CA 1.453 56.169 54.840 -0.207 0.000 0.747 252 L CB -0.682 41.260 42.059 -0.195 0.000 0.896 252 L HN 0.352 nan 8.230 nan 0.000 0.432 253 W N 0.013 121.294 121.300 -0.032 0.000 2.409 253 W HA -0.040 4.618 4.660 -0.005 0.000 0.299 253 W C 2.457 178.923 176.519 -0.089 0.000 1.203 253 W CA 0.586 57.912 57.345 -0.032 0.000 1.298 253 W CB -0.772 28.642 29.460 -0.076 0.000 1.127 253 W HN 0.181 nan 8.180 nan 0.000 0.528 254 R N -0.970 119.548 120.500 0.029 0.000 2.254 254 R HA 0.196 4.533 4.340 -0.004 0.000 0.193 254 R C 1.679 178.015 176.300 0.060 0.000 0.929 254 R CA 0.859 56.934 56.100 -0.042 0.000 1.038 254 R CB -0.828 29.267 30.300 -0.341 0.000 1.009 254 R HN 0.183 nan 8.270 nan 0.000 0.512 255 G N 1.450 110.295 108.800 0.074 0.000 2.168 255 G HA2 -0.253 3.704 3.960 -0.004 0.000 0.257 255 G HA3 -0.253 3.704 3.960 -0.004 0.000 0.257 255 G C -0.109 174.943 174.900 0.253 0.000 0.997 255 G CA 0.654 45.818 45.100 0.105 0.000 0.708 255 G HN 0.321 nan 8.290 nan 0.000 0.520 256 V N -0.104 120.013 119.914 0.340 0.000 2.577 256 V HA 0.812 4.929 4.120 -0.004 0.000 0.303 256 V C 0.010 176.286 176.094 0.303 0.000 1.042 256 V CA -0.880 61.605 62.300 0.308 0.000 0.872 256 V CB 1.725 33.704 31.823 0.260 0.000 0.998 256 V HN 0.522 nan 8.190 nan 0.000 0.423 257 M N 10.332 129.919 119.600 -0.021 0.000 2.108 257 M HA 0.568 5.046 4.480 -0.004 0.000 0.347 257 M C -2.436 173.794 176.300 -0.117 0.000 1.326 257 M CA -1.579 53.571 55.300 -0.251 0.000 1.126 257 M CB 0.690 32.950 32.600 -0.568 0.000 1.606 257 M HN 0.453 nan 8.290 nan 0.000 0.462 258 P HA 0.067 nan 4.420 nan 0.000 0.272 258 P C -1.052 176.165 177.300 -0.138 0.000 1.230 258 P CA -0.204 62.778 63.100 -0.198 0.000 0.788 258 P CB 0.419 31.892 31.700 -0.379 0.000 0.949 259 D N 1.900 122.230 120.400 -0.117 0.000 2.383 259 D HA -0.035 4.602 4.640 -0.004 0.000 0.245 259 D C 0.829 177.096 176.300 -0.055 0.000 1.263 259 D CA -0.226 53.729 54.000 -0.075 0.000 0.936 259 D CB -0.265 40.490 40.800 -0.076 0.000 1.053 259 D HN 0.158 nan 8.370 nan 0.000 0.507 260 F N 4.547 124.400 119.950 -0.162 0.000 2.043 260 F HA -0.305 4.220 4.527 -0.004 0.000 0.297 260 F C 1.726 177.483 175.800 -0.072 0.000 1.118 260 F CA 1.549 59.459 58.000 -0.150 0.000 1.202 260 F CB -0.684 38.208 39.000 -0.180 0.000 0.965 260 F HN 0.246 nan 8.300 nan 0.000 0.482 261 V N 0.084 119.661 119.914 -0.561 0.000 2.282 261 V HA -0.352 3.766 4.120 -0.004 0.000 0.249 261 V C 2.594 178.522 176.094 -0.275 0.000 1.057 261 V CA 2.225 64.182 62.300 -0.571 0.000 1.032 261 V CB -1.222 30.424 31.823 -0.296 0.000 0.645 261 V HN 0.456 nan 8.190 nan 0.000 0.447 262 S N -0.117 115.477 115.700 -0.177 0.000 2.359 262 S HA -0.200 4.267 4.470 -0.004 0.000 0.223 262 S C 1.986 176.515 174.600 -0.118 0.000 1.039 262 S CA 1.775 59.903 58.200 -0.120 0.000 1.042 262 S CB -0.386 62.755 63.200 -0.099 0.000 0.915 262 S HN 0.395 nan 8.310 nan 0.000 0.439 263 V N 0.720 120.557 119.914 -0.128 0.000 2.407 263 V HA -0.191 3.926 4.120 -0.004 0.000 0.248 263 V C 1.934 177.979 176.094 -0.082 0.000 1.055 263 V CA 1.922 64.158 62.300 -0.105 0.000 1.049 263 V CB -0.897 30.860 31.823 -0.109 0.000 0.662 263 V HN 0.572 nan 8.190 nan 0.000 0.455 264 Y N 1.528 121.671 120.300 -0.260 0.000 2.128 264 Y HA -0.297 4.249 4.550 -0.006 0.000 0.284 264 Y C 2.544 178.375 175.900 -0.116 0.000 1.154 264 Y CA 2.325 60.287 58.100 -0.230 0.000 1.149 264 Y CB -0.178 37.953 38.460 -0.549 0.000 0.976 264 Y HN 0.343 nan 8.280 nan 0.000 0.505 265 E N -0.081 120.033 120.200 -0.142 0.000 2.085 265 E HA -0.281 4.066 4.350 -0.004 0.000 0.194 265 E C 2.197 178.687 176.600 -0.183 0.000 0.994 265 E CA 1.663 57.953 56.400 -0.183 0.000 0.801 265 E CB -0.231 29.425 29.700 -0.072 0.000 0.743 265 E HN 0.675 nan 8.360 nan 0.000 0.453 266 Q N 0.374 120.096 119.800 -0.130 0.000 2.084 266 Q HA -0.141 4.196 4.340 -0.004 0.000 0.202 266 Q C 2.400 178.341 176.000 -0.098 0.000 0.978 266 Q CA 0.995 56.738 55.803 -0.100 0.000 0.844 266 Q CB -0.115 28.576 28.738 -0.079 0.000 0.898 266 Q HN 0.305 nan 8.270 nan 0.000 0.426 267 L N 0.627 121.797 121.223 -0.088 0.000 2.046 267 L HA -0.200 4.138 4.340 -0.004 0.000 0.208 267 L C 2.465 179.273 176.870 -0.103 0.000 1.077 267 L CA 1.013 55.844 54.840 -0.015 0.000 0.747 267 L CB -0.342 41.800 42.059 0.137 0.000 0.896 267 L HN 0.094 nan 8.230 nan 0.000 0.432 268 K N 0.032 120.287 120.400 -0.241 0.000 2.097 268 K HA -0.184 4.133 4.320 -0.004 0.000 0.206 268 K C 2.129 178.593 176.600 -0.226 0.000 1.049 268 K CA 1.050 57.128 56.287 -0.349 0.000 0.933 268 K CB -0.163 32.043 32.500 -0.490 0.000 0.717 268 K HN 0.179 nan 8.250 nan 0.000 0.442 269 K N 0.907 121.204 120.400 -0.172 0.000 2.025 269 K HA -0.063 4.255 4.320 -0.004 0.000 0.207 269 K C 2.047 178.588 176.600 -0.098 0.000 1.049 269 K CA 1.150 57.367 56.287 -0.117 0.000 0.933 269 K CB -0.131 32.313 32.500 -0.092 0.000 0.714 269 K HN 0.024 nan 8.250 nan 0.000 0.438 270 A N 2.708 125.476 122.820 -0.087 0.000 1.870 270 A HA -0.287 4.030 4.320 -0.004 0.000 0.219 270 A C 2.166 179.704 177.584 -0.076 0.000 1.224 270 A CA 3.027 55.026 52.037 -0.064 0.000 0.650 270 A CB -0.766 18.210 19.000 -0.040 0.000 0.836 270 A HN 0.459 nan 8.150 nan 0.000 0.454 271 M N -1.297 118.234 119.600 -0.115 0.000 2.294 271 M HA -0.206 4.272 4.480 -0.004 0.000 0.249 271 M C 1.158 177.382 176.300 -0.127 0.000 1.068 271 M CA 1.584 56.788 55.300 -0.162 0.000 1.063 271 M CB -1.960 30.489 32.600 -0.252 0.000 1.315 271 M HN 0.357 nan 8.290 nan 0.000 0.417 272 L N 0.000 121.154 121.223 -0.115 0.000 2.949 272 L HA 0.000 4.337 4.340 -0.004 0.000 0.249 272 L CA 0.000 54.783 54.840 -0.095 0.000 0.813 272 L CB 0.000 41.998 42.059 -0.101 0.000 0.961 272 L HN 0.000 nan 8.230 nan 0.000 0.502