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 3goh_1_A DATA FIRST_RESID 2 DATA SEQUENCE EQHQVWAYQT KTHSVTLNSV DIPALAADDI LVQNQAIGIN PVDWKFIKAN DATA SEQUENCE PINWSNGHVP GVDGAGVIVK VGAKVDSKXL GRRVAYHTSL KRHGSFAEFT DATA SEQUENCE VLNTDRVXTL PDNLSFERAA ALPCPLLTAW QAFEKIPLTK QREVLIVGFG DATA SEQUENCE AVNNLLTQXL NNAGYVVDLV SASLSQALAA KRGVRHLYRE PSQVTQKYFA DATA SEQUENCE IFDXXXXXXX AALVPSLKAN GHIICIQDRX XXXXXXXXXR TISYHEIALG DATA SEQUENCE ALHDFGDRQD WQILXQQGEA LLTLIAQGKX EIAAPDIFRF EQXIEALDHS DATA SEQUENCE EQTKLKTVLT LNE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.565 176.600 -0.059 0.000 1.382 2 E CA 0.000 56.354 56.400 -0.077 0.000 0.976 2 E CB 0.000 29.670 29.700 -0.051 0.000 0.812 3 Q N -0.106 119.686 119.800 -0.013 0.000 2.306 3 Q HA 0.520 4.849 4.340 -0.018 0.000 0.269 3 Q C -0.500 175.590 176.000 0.150 0.000 1.053 3 Q CA -0.742 55.093 55.803 0.054 0.000 0.879 3 Q CB 2.257 31.017 28.738 0.037 0.000 1.344 3 Q HN 0.373 nan 8.270 nan 0.000 0.464 4 H N -2.227 116.851 119.070 0.012 0.000 2.985 4 H HA 0.431 4.976 4.556 -0.018 0.000 0.360 4 H C -1.232 174.123 175.328 0.045 0.000 1.221 4 H CA -1.066 55.036 56.048 0.091 0.000 1.121 4 H CB 1.496 31.420 29.762 0.270 0.000 1.854 4 H HN 0.347 nan 8.280 nan 0.000 0.551 5 Q N 1.433 121.201 119.800 -0.055 0.000 2.261 5 Q HA 0.442 4.771 4.340 -0.018 0.000 0.252 5 Q C -0.564 175.313 176.000 -0.204 0.000 0.915 5 Q CA -0.838 54.888 55.803 -0.130 0.000 0.915 5 Q CB 2.258 31.022 28.738 0.044 0.000 1.204 5 Q HN 0.529 nan 8.270 nan 0.000 0.421 6 V N -1.106 118.633 119.914 -0.292 0.000 3.078 6 V HA 0.606 4.715 4.120 -0.018 0.000 0.311 6 V C -1.740 174.145 176.094 -0.348 0.000 1.138 6 V CA -1.187 60.977 62.300 -0.227 0.000 1.007 6 V CB 1.540 33.178 31.823 -0.309 0.000 1.045 6 V HN 0.760 nan 8.190 nan 0.000 0.432 7 W N 2.108 123.391 121.300 -0.029 0.000 2.294 7 W HA 0.819 5.470 4.660 -0.015 0.000 0.314 7 W C 0.290 176.824 176.519 0.025 0.000 1.044 7 W CA -0.166 57.163 57.345 -0.027 0.000 1.284 7 W CB 1.704 31.135 29.460 -0.049 0.000 1.231 7 W HN 0.973 nan 8.180 nan 0.000 0.419 8 A N 3.633 126.549 122.820 0.160 0.000 2.317 8 A HA 0.475 4.784 4.320 -0.018 0.000 0.327 8 A C -1.643 176.074 177.584 0.222 0.000 1.178 8 A CA -0.663 51.440 52.037 0.111 0.000 0.817 8 A CB 0.487 19.489 19.000 0.002 0.000 1.189 8 A HN 0.532 nan 8.150 nan 0.000 0.489 9 Y N 2.081 122.448 120.300 0.111 0.000 2.377 9 Y HA 0.308 4.847 4.550 -0.019 0.000 0.330 9 Y C -0.057 175.928 175.900 0.143 0.000 1.108 9 Y CA 0.013 58.218 58.100 0.175 0.000 1.308 9 Y CB 0.834 39.436 38.460 0.237 0.000 1.216 9 Y HN 0.576 nan 8.280 nan 0.000 0.518 10 Q N 4.712 124.274 119.800 -0.396 0.000 2.372 10 Q HA 0.159 4.488 4.340 -0.018 0.000 0.259 10 Q C 1.132 176.644 176.000 -0.812 0.000 0.993 10 Q CA 0.119 55.676 55.803 -0.409 0.000 0.854 10 Q CB 1.301 29.927 28.738 -0.186 0.000 1.231 10 Q HN 0.936 nan 8.270 nan 0.000 0.462 11 T N -0.315 113.858 114.554 -0.635 0.000 2.746 11 T HA -0.205 4.134 4.350 -0.018 0.000 0.267 11 T C 1.656 176.035 174.700 -0.535 0.000 1.039 11 T CA 1.232 63.013 62.100 -0.531 0.000 1.142 11 T CB 0.158 68.945 68.868 -0.135 0.000 0.866 11 T HN 0.282 nan 8.240 nan 0.000 0.444 12 K N 2.029 122.225 120.400 -0.339 0.000 2.057 12 K HA -0.071 4.238 4.320 -0.018 0.000 0.207 12 K C 2.211 178.645 176.600 -0.276 0.000 1.049 12 K CA 2.130 58.271 56.287 -0.243 0.000 0.931 12 K CB -0.790 31.636 32.500 -0.124 0.000 0.714 12 K HN 0.664 nan 8.250 nan 0.000 0.440 13 T N -2.845 111.553 114.554 -0.260 0.000 3.054 13 T HA 0.118 4.457 4.350 -0.018 0.000 0.255 13 T C -0.452 174.256 174.700 0.014 0.000 1.035 13 T CA -0.368 61.685 62.100 -0.079 0.000 0.941 13 T CB -0.346 68.504 68.868 -0.030 0.000 1.026 13 T HN 0.341 nan 8.240 nan 0.000 0.533 14 H N 1.870 120.924 119.070 -0.026 0.000 2.672 14 H HA -0.136 4.410 4.556 -0.018 0.000 0.325 14 H C 0.171 175.619 175.328 0.200 0.000 1.158 14 H CA 0.997 57.123 56.048 0.130 0.000 1.134 14 H CB -2.101 27.769 29.762 0.180 0.000 1.553 14 H HN 0.807 nan 8.280 nan 0.000 0.419 15 S N -1.550 114.250 115.700 0.165 0.000 2.705 15 S HA 0.805 5.264 4.470 -0.018 0.000 0.280 15 S C 0.061 174.808 174.600 0.245 0.000 1.174 15 S CA -0.387 57.940 58.200 0.210 0.000 0.823 15 S CB 3.279 66.551 63.200 0.119 0.000 1.162 15 S HN 0.547 nan 8.310 nan 0.000 0.487 16 V N -0.943 119.130 119.914 0.266 0.000 2.864 16 V HA 0.991 5.100 4.120 -0.018 0.000 0.314 16 V C -0.320 175.988 176.094 0.356 0.000 1.073 16 V CA -0.209 62.294 62.300 0.337 0.000 0.956 16 V CB 1.069 33.150 31.823 0.429 0.000 1.023 16 V HN 1.421 nan 8.190 nan 0.000 0.435 17 T N 1.058 115.803 114.554 0.319 0.000 2.903 17 T HA 0.699 5.039 4.350 -0.018 0.000 0.299 17 T C -0.928 173.704 174.700 -0.114 0.000 1.093 17 T CA -0.648 61.560 62.100 0.180 0.000 1.002 17 T CB 1.705 70.602 68.868 0.049 0.000 1.127 17 T HN 1.089 nan 8.240 nan 0.000 0.488 18 L N 2.592 123.495 121.223 -0.532 0.000 2.331 18 L HA 0.742 5.072 4.340 -0.018 0.000 0.278 18 L C -0.339 176.255 176.870 -0.459 0.000 1.106 18 L CA 0.251 54.515 54.840 -0.960 0.000 0.824 18 L CB 0.489 41.826 42.059 -1.204 0.000 1.142 18 L HN 0.905 nan 8.230 nan 0.000 0.443 19 N N 1.629 120.088 118.700 -0.402 0.000 2.610 19 N HA 0.513 5.242 4.740 -0.018 0.000 0.264 19 N C -1.739 173.640 175.510 -0.218 0.000 1.348 19 N CA -0.536 52.370 53.050 -0.240 0.000 0.819 19 N CB 2.236 40.621 38.487 -0.169 0.000 1.521 19 N HN 0.528 nan 8.380 nan 0.000 0.497 20 S N 0.190 115.804 115.700 -0.144 0.000 2.437 20 S HA 0.702 5.161 4.470 -0.018 0.000 0.305 20 S C -0.569 173.986 174.600 -0.076 0.000 1.109 20 S CA -0.623 57.514 58.200 -0.105 0.000 1.099 20 S CB 0.595 63.760 63.200 -0.059 0.000 1.004 20 S HN 0.466 nan 8.310 nan 0.000 0.475 21 V N 0.007 119.887 119.914 -0.057 0.000 3.130 21 V HA 0.645 4.755 4.120 -0.018 0.000 0.310 21 V C -1.076 175.075 176.094 0.095 0.000 1.158 21 V CA -1.340 60.956 62.300 -0.007 0.000 1.029 21 V CB 1.608 33.399 31.823 -0.053 0.000 1.057 21 V HN 0.533 nan 8.190 nan 0.000 0.436 22 D N 1.978 122.412 120.400 0.056 0.000 2.455 22 D HA 0.343 4.972 4.640 -0.018 0.000 0.241 22 D C 0.212 176.539 176.300 0.046 0.000 1.138 22 D CA 0.502 54.524 54.000 0.037 0.000 0.877 22 D CB 0.647 41.447 40.800 -0.000 0.000 1.187 22 D HN 0.617 nan 8.370 nan 0.000 0.451 23 I N 4.420 124.945 120.570 -0.073 0.000 2.452 23 I HA 0.106 4.265 4.170 -0.018 0.000 0.287 23 I C -1.642 174.365 176.117 -0.183 0.000 1.079 23 I CA -1.664 59.465 61.300 -0.283 0.000 1.387 23 I CB 0.248 37.949 38.000 -0.499 0.000 1.404 23 I HN 0.118 nan 8.210 nan 0.000 0.522 24 P HA 0.132 nan 4.420 nan 0.000 0.268 24 P C -0.329 176.900 177.300 -0.118 0.000 1.205 24 P CA -0.346 62.699 63.100 -0.092 0.000 0.771 24 P CB 0.643 32.312 31.700 -0.053 0.000 0.858 25 A N 3.422 126.189 122.820 -0.089 0.000 2.406 25 A HA 0.327 4.636 4.320 -0.018 0.000 0.243 25 A C 0.235 177.775 177.584 -0.074 0.000 1.082 25 A CA -0.297 51.690 52.037 -0.084 0.000 0.786 25 A CB -0.280 18.681 19.000 -0.064 0.000 1.029 25 A HN 0.561 nan 8.150 nan 0.000 0.495 26 L N 0.952 122.131 121.223 -0.072 0.000 2.343 26 L HA 0.573 4.902 4.340 -0.018 0.000 0.275 26 L C 0.925 177.764 176.870 -0.052 0.000 1.056 26 L CA -0.598 54.203 54.840 -0.065 0.000 0.804 26 L CB 1.427 43.444 42.059 -0.068 0.000 1.203 26 L HN 0.861 nan 8.230 nan 0.000 0.440 27 A N 1.781 124.571 122.820 -0.050 0.000 2.310 27 A HA 0.504 4.813 4.320 -0.018 0.000 0.260 27 A C 1.225 178.785 177.584 -0.040 0.000 1.112 27 A CA 0.499 52.511 52.037 -0.042 0.000 0.804 27 A CB 0.288 19.264 19.000 -0.041 0.000 1.081 27 A HN 0.932 nan 8.150 nan 0.000 0.499 28 A N -0.793 122.007 122.820 -0.032 0.000 1.933 28 A HA 0.152 4.462 4.320 -0.018 0.000 0.218 28 A C 1.697 179.263 177.584 -0.031 0.000 1.175 28 A CA 2.327 54.347 52.037 -0.028 0.000 0.628 28 A CB -1.205 17.783 19.000 -0.021 0.000 0.814 28 A HN 1.181 nan 8.150 nan 0.000 0.444 29 D N -0.407 119.972 120.400 -0.035 0.000 2.340 29 D HA 0.303 4.932 4.640 -0.018 0.000 0.217 29 D C -0.097 176.170 176.300 -0.054 0.000 1.081 29 D CA 0.075 54.052 54.000 -0.039 0.000 0.842 29 D CB -0.147 40.630 40.800 -0.039 0.000 0.934 29 D HN 0.396 nan 8.370 nan 0.000 0.511 30 D N -0.220 120.146 120.400 -0.057 0.000 2.294 30 D HA 0.577 5.207 4.640 -0.018 0.000 0.250 30 D C 0.490 176.750 176.300 -0.067 0.000 1.058 30 D CA -0.199 53.759 54.000 -0.071 0.000 0.950 30 D CB 1.919 42.675 40.800 -0.073 0.000 1.158 30 D HN 0.604 nan 8.370 nan 0.000 0.453 31 I N -1.892 118.631 120.570 -0.078 0.000 2.730 31 I HA 0.532 4.691 4.170 -0.018 0.000 0.298 31 I C -1.420 174.650 176.117 -0.079 0.000 1.089 31 I CA -1.239 60.020 61.300 -0.068 0.000 1.041 31 I CB 2.024 39.989 38.000 -0.058 0.000 1.235 31 I HN 0.035 nan 8.210 nan 0.000 0.423 32 L N 5.716 126.904 121.223 -0.057 0.000 2.280 32 L HA 0.590 4.919 4.340 -0.018 0.000 0.287 32 L C -0.803 176.079 176.870 0.020 0.000 1.023 32 L CA -0.355 54.464 54.840 -0.035 0.000 0.819 32 L CB 1.510 43.532 42.059 -0.060 0.000 1.212 32 L HN 0.534 nan 8.230 nan 0.000 0.420 33 V N 5.030 124.953 119.914 0.015 0.000 2.427 33 V HA 0.326 4.435 4.120 -0.018 0.000 0.286 33 V C 0.061 176.202 176.094 0.079 0.000 1.034 33 V CA -0.590 61.727 62.300 0.029 0.000 0.893 33 V CB 1.505 33.301 31.823 -0.044 0.000 0.982 33 V HN 0.793 nan 8.190 nan 0.000 0.452 34 Q N 4.721 124.530 119.800 0.016 0.000 2.361 34 Q HA 0.181 4.510 4.340 -0.018 0.000 0.250 34 Q C -0.174 175.630 176.000 -0.327 0.000 1.023 34 Q CA -0.476 55.152 55.803 -0.292 0.000 0.915 34 Q CB 0.323 28.951 28.738 -0.184 0.000 1.238 34 Q HN 0.711 nan 8.270 nan 0.000 0.451 35 N N 3.039 121.534 118.700 -0.342 0.000 2.492 35 N HA -0.030 4.699 4.740 -0.018 0.000 0.262 35 N C 0.205 175.509 175.510 -0.342 0.000 1.202 35 N CA 0.304 53.223 53.050 -0.219 0.000 0.926 35 N CB 1.140 39.577 38.487 -0.083 0.000 1.078 35 N HN 0.683 nan 8.380 nan 0.000 0.454 36 Q N 0.178 119.743 119.800 -0.392 0.000 2.391 36 Q HA 0.314 4.644 4.340 -0.018 0.000 0.243 36 Q C -0.201 175.690 176.000 -0.182 0.000 0.874 36 Q CA 0.360 55.901 55.803 -0.437 0.000 0.950 36 Q CB 0.844 28.953 28.738 -1.048 0.000 1.103 36 Q HN 0.644 nan 8.270 nan 0.000 0.544 37 A N 0.673 123.441 122.820 -0.086 0.000 2.572 37 A HA 0.753 5.062 4.320 -0.018 0.000 0.295 37 A C -1.338 176.273 177.584 0.046 0.000 1.072 37 A CA -0.564 51.493 52.037 0.033 0.000 0.691 37 A CB 1.358 20.419 19.000 0.102 0.000 1.291 37 A HN 0.119 nan 8.150 nan 0.000 0.404 38 I N 1.356 121.974 120.570 0.081 0.000 2.499 38 I HA 0.500 4.660 4.170 -0.018 0.000 0.288 38 I C 0.723 176.901 176.117 0.102 0.000 1.048 38 I CA -0.627 60.739 61.300 0.110 0.000 1.062 38 I CB 2.266 40.375 38.000 0.180 0.000 1.238 38 I HN 0.798 nan 8.210 nan 0.000 0.426 39 G N 6.558 115.420 108.800 0.103 0.000 2.444 39 G HA2 0.641 4.591 3.960 -0.018 0.000 0.268 39 G HA3 0.641 4.591 3.960 -0.018 0.000 0.268 39 G C -0.515 174.506 174.900 0.203 0.000 1.203 39 G CA -0.358 44.812 45.100 0.117 0.000 0.835 39 G HN 0.491 nan 8.290 nan 0.000 0.543 40 I N 1.978 122.655 120.570 0.179 0.000 2.404 40 I HA 0.281 4.440 4.170 -0.018 0.000 0.293 40 I C -0.385 175.847 176.117 0.192 0.000 0.992 40 I CA -0.794 60.653 61.300 0.245 0.000 1.149 40 I CB 1.689 39.811 38.000 0.204 0.000 1.315 40 I HN 0.357 nan 8.210 nan 0.000 0.446 41 N N 6.594 125.376 118.700 0.136 0.000 2.292 41 N HA 0.347 5.076 4.740 -0.018 0.000 0.303 41 N C -2.104 173.283 175.510 -0.205 0.000 1.140 41 N CA -1.516 51.543 53.050 0.014 0.000 0.788 41 N CB 2.387 40.868 38.487 -0.010 0.000 1.361 41 N HN 0.165 nan 8.380 nan 0.000 0.489 42 P HA -0.160 nan 4.420 nan 0.000 0.216 42 P C 1.542 178.242 177.300 -1.001 0.000 1.150 42 P CA 0.791 63.267 63.100 -1.040 0.000 0.843 42 P CB 0.424 31.804 31.700 -0.533 0.000 0.787 43 V N 0.101 119.718 119.914 -0.495 0.000 2.469 43 V HA -0.248 3.861 4.120 -0.018 0.000 0.251 43 V C 1.663 177.539 176.094 -0.363 0.000 1.064 43 V CA 2.196 64.251 62.300 -0.409 0.000 1.066 43 V CB -0.969 30.617 31.823 -0.395 0.000 0.667 43 V HN 0.072 nan 8.190 nan 0.000 0.461 44 D N 0.116 120.354 120.400 -0.270 0.000 2.084 44 D HA -0.188 4.442 4.640 -0.018 0.000 0.196 44 D C 2.084 178.477 176.300 0.155 0.000 0.985 44 D CA 2.004 55.984 54.000 -0.033 0.000 0.826 44 D CB -0.600 40.245 40.800 0.074 0.000 0.978 44 D HN 0.836 nan 8.370 nan 0.000 0.456 45 W N 1.891 123.297 121.300 0.177 0.000 2.425 45 W HA 0.014 4.663 4.660 -0.019 0.000 0.277 45 W C 1.537 178.155 176.519 0.165 0.000 1.231 45 W CA 0.204 57.654 57.345 0.174 0.000 1.248 45 W CB -0.686 28.845 29.460 0.119 0.000 1.117 45 W HN -0.048 nan 8.180 nan 0.000 0.568 46 K N 0.187 120.596 120.400 0.016 0.000 2.057 46 K HA -0.123 4.186 4.320 -0.018 0.000 0.206 46 K C 1.876 178.592 176.600 0.193 0.000 1.050 46 K CA 1.590 57.940 56.287 0.104 0.000 0.935 46 K CB -0.592 31.859 32.500 -0.081 0.000 0.715 46 K HN -0.049 nan 8.250 nan 0.000 0.439 47 F N 1.117 120.977 119.950 -0.149 0.000 2.259 47 F HA -0.009 4.507 4.527 -0.018 0.000 0.298 47 F C 1.995 177.630 175.800 -0.274 0.000 1.088 47 F CA 0.441 58.229 58.000 -0.353 0.000 1.358 47 F CB -0.363 38.290 39.000 -0.578 0.000 1.040 47 F HN -0.068 nan 8.300 nan 0.000 0.505 48 I N -0.167 120.555 120.570 0.253 0.000 2.226 48 I HA -0.331 3.828 4.170 -0.018 0.000 0.245 48 I C 2.529 178.918 176.117 0.453 0.000 1.100 48 I CA 1.445 62.986 61.300 0.403 0.000 1.374 48 I CB -0.351 37.963 38.000 0.523 0.000 1.057 48 I HN 0.050 nan 8.210 nan 0.000 0.413 49 K N 0.928 121.508 120.400 0.300 0.000 2.062 49 K HA -0.093 4.216 4.320 -0.018 0.000 0.205 49 K C 1.916 178.537 176.600 0.036 0.000 1.051 49 K CA 1.506 57.898 56.287 0.175 0.000 0.941 49 K CB 0.005 32.599 32.500 0.156 0.000 0.719 49 K HN 0.295 nan 8.250 nan 0.000 0.440 50 A N 0.347 123.161 122.820 -0.010 0.000 2.229 50 A HA 0.060 4.369 4.320 -0.018 0.000 0.211 50 A C 0.424 177.919 177.584 -0.148 0.000 1.193 50 A CA 0.189 52.160 52.037 -0.110 0.000 0.879 50 A CB -0.026 18.866 19.000 -0.180 0.000 0.911 50 A HN 0.554 nan 8.150 nan 0.000 0.492 51 N N -0.254 118.321 118.700 -0.209 0.000 2.698 51 N HA -0.138 4.591 4.740 -0.018 0.000 0.258 51 N C -1.455 173.751 175.510 -0.508 0.000 0.978 51 N CA 1.036 53.857 53.050 -0.382 0.000 0.777 51 N CB -0.368 38.142 38.487 0.038 0.000 0.907 51 N HN 0.370 nan 8.380 nan 0.000 0.543 52 P HA -0.048 nan 4.420 nan 0.000 0.229 52 P C 1.191 178.182 177.300 -0.515 0.000 1.160 52 P CA 0.914 63.634 63.100 -0.633 0.000 0.777 52 P CB -0.085 31.105 31.700 -0.850 0.000 0.814 53 I N -5.180 115.021 120.570 -0.615 0.000 3.877 53 I HA 0.407 4.566 4.170 -0.018 0.000 0.332 53 I C -0.223 175.745 176.117 -0.249 0.000 1.525 53 I CA -0.600 60.489 61.300 -0.351 0.000 1.146 53 I CB -0.933 36.931 38.000 -0.227 0.000 1.137 53 I HN -0.263 nan 8.210 nan 0.000 0.424 54 N N 1.829 120.386 118.700 -0.238 0.000 2.727 54 N HA -0.206 4.523 4.740 -0.018 0.000 0.251 54 N C -0.728 174.824 175.510 0.069 0.000 1.040 54 N CA 0.376 53.391 53.050 -0.058 0.000 0.712 54 N CB -0.789 37.686 38.487 -0.020 0.000 0.912 54 N HN 0.545 nan 8.380 nan 0.000 0.545 55 W N 0.634 121.878 121.300 -0.094 0.000 2.231 55 W HA 0.143 4.794 4.660 -0.015 0.000 0.341 55 W C 1.179 177.747 176.519 0.081 0.000 1.298 55 W CA -0.544 56.726 57.345 -0.126 0.000 1.266 55 W CB -0.119 29.167 29.460 -0.289 0.000 1.172 55 W HN 0.076 nan 8.180 nan 0.000 0.568 56 S N 2.102 117.994 115.700 0.320 0.000 2.585 56 S HA -0.011 4.448 4.470 -0.018 0.000 0.273 56 S C 0.267 175.057 174.600 0.317 0.000 1.339 56 S CA -0.645 57.709 58.200 0.257 0.000 1.028 56 S CB 0.299 63.611 63.200 0.186 0.000 0.906 56 S HN 0.367 nan 8.310 nan 0.000 0.528 57 N N 0.485 119.310 118.700 0.208 0.000 2.412 57 N HA 0.331 5.061 4.740 -0.018 0.000 0.258 57 N C 1.088 176.696 175.510 0.164 0.000 1.236 57 N CA 1.475 54.616 53.050 0.151 0.000 0.882 57 N CB 0.224 38.742 38.487 0.051 0.000 1.066 57 N HN 0.804 nan 8.380 nan 0.000 0.465 58 G N 1.071 109.971 108.800 0.167 0.000 2.232 58 G HA2 -0.291 3.658 3.960 -0.018 0.000 0.226 58 G HA3 -0.291 3.658 3.960 -0.018 0.000 0.226 58 G C 0.045 175.044 174.900 0.166 0.000 0.996 58 G CA 0.218 45.396 45.100 0.129 0.000 0.626 58 G HN 0.894 nan 8.290 nan 0.000 0.509 59 H N 0.862 120.023 119.070 0.152 0.000 3.001 59 H HA 0.413 4.959 4.556 -0.017 0.000 0.334 59 H C 0.348 175.635 175.328 -0.069 0.000 1.034 59 H CA 0.803 56.887 56.048 0.061 0.000 1.420 59 H CB 0.715 30.327 29.762 -0.251 0.000 1.405 59 H HN 0.177 nan 8.280 nan 0.000 0.593 60 V N 9.151 128.739 119.914 -0.543 0.000 2.348 60 V HA 0.218 4.327 4.120 -0.018 0.000 0.270 60 V C -1.877 173.856 176.094 -0.602 0.000 1.037 60 V CA -1.478 60.576 62.300 -0.410 0.000 0.872 60 V CB 0.831 32.442 31.823 -0.355 0.000 1.002 60 V HN 0.836 nan 8.190 nan 0.000 0.464 61 P HA 0.516 nan 4.420 nan 0.000 0.297 61 P C 0.135 176.886 177.300 -0.916 0.000 1.303 61 P CA 0.044 62.735 63.100 -0.682 0.000 0.753 61 P CB 0.579 31.943 31.700 -0.560 0.000 1.281 62 G N -1.425 106.776 108.800 -0.998 0.000 3.353 62 G HA2 0.051 4.000 3.960 -0.018 0.000 0.682 62 G HA3 0.051 4.000 3.960 -0.018 0.000 0.682 62 G C 0.309 175.021 174.900 -0.313 0.000 1.192 62 G CA -0.246 44.292 45.100 -0.936 0.000 1.111 62 G HN 0.412 nan 8.290 nan 0.000 0.493 63 V N -1.782 117.997 119.914 -0.225 0.000 2.591 63 V HA 0.248 4.357 4.120 -0.018 0.000 0.249 63 V C 0.659 176.677 176.094 -0.126 0.000 1.053 63 V CA 1.686 63.849 62.300 -0.228 0.000 1.068 63 V CB -0.068 31.560 31.823 -0.324 0.000 0.689 63 V HN 0.513 nan 8.190 nan 0.000 0.462 64 D N 0.190 120.556 120.400 -0.057 0.000 2.362 64 D HA 0.756 5.385 4.640 -0.018 0.000 0.247 64 D C 0.130 176.259 176.300 -0.285 0.000 1.050 64 D CA 0.735 54.654 54.000 -0.136 0.000 0.839 64 D CB 1.719 42.518 40.800 -0.000 0.000 1.283 64 D HN 0.498 nan 8.370 nan 0.000 0.477 65 G N -0.630 107.677 108.800 -0.821 0.000 2.663 65 G HA2 0.773 4.722 3.960 -0.018 0.000 0.299 65 G HA3 0.773 4.722 3.960 -0.018 0.000 0.299 65 G C -1.820 172.761 174.900 -0.532 0.000 1.372 65 G CA -0.652 44.085 45.100 -0.605 0.000 0.781 65 G HN 0.571 nan 8.290 nan 0.000 0.491 66 A N -1.456 121.298 122.820 -0.110 0.000 2.547 66 A HA 1.037 5.346 4.320 -0.018 0.000 0.297 66 A C 0.064 177.673 177.584 0.042 0.000 1.056 66 A CA 0.471 52.561 52.037 0.088 0.000 0.688 66 A CB 1.606 20.726 19.000 0.200 0.000 1.282 66 A HN 2.461 nan 8.150 nan 0.000 0.400 67 G N -0.782 108.061 108.800 0.072 0.000 2.435 67 G HA2 0.566 4.515 3.960 -0.018 0.000 0.228 67 G HA3 0.566 4.515 3.960 -0.018 0.000 0.228 67 G C -1.775 173.118 174.900 -0.011 0.000 1.198 67 G CA 0.253 45.169 45.100 -0.307 0.000 0.948 67 G HN 1.410 nan 8.290 nan 0.000 0.487 68 V N 1.016 120.888 119.914 -0.070 0.000 2.604 68 V HA 0.476 4.585 4.120 -0.018 0.000 0.305 68 V C 0.035 176.157 176.094 0.046 0.000 1.043 68 V CA -0.584 61.746 62.300 0.050 0.000 0.888 68 V CB 1.634 33.484 31.823 0.046 0.000 0.995 68 V HN 0.587 nan 8.190 nan 0.000 0.429 69 I N 5.072 125.680 120.570 0.063 0.000 2.436 69 I HA 0.102 4.262 4.170 -0.018 0.000 0.289 69 I C 1.025 177.167 176.117 0.042 0.000 1.083 69 I CA 0.215 61.541 61.300 0.043 0.000 1.372 69 I CB 1.169 39.190 38.000 0.034 0.000 1.408 69 I HN 0.638 nan 8.210 nan 0.000 0.516 70 V N 2.411 122.353 119.914 0.047 0.000 3.645 70 V HA 0.345 4.454 4.120 -0.018 0.000 0.275 70 V C 0.385 176.481 176.094 0.004 0.000 1.356 70 V CA 0.207 62.533 62.300 0.043 0.000 1.051 70 V CB -0.083 31.797 31.823 0.095 0.000 0.828 70 V HN 0.764 nan 8.190 nan 0.000 0.441 71 K N 0.711 121.104 120.400 -0.013 0.000 2.551 71 K HA 0.678 4.987 4.320 -0.018 0.000 0.269 71 K C -1.643 174.935 176.600 -0.038 0.000 0.949 71 K CA -0.240 56.024 56.287 -0.039 0.000 0.849 71 K CB 2.958 35.413 32.500 -0.075 0.000 1.411 71 K HN 0.300 nan 8.250 nan 0.000 0.432 72 V N -0.653 119.239 119.914 -0.037 0.000 3.007 72 V HA 0.834 4.943 4.120 -0.018 0.000 0.311 72 V C 0.092 176.163 176.094 -0.039 0.000 1.120 72 V CA -0.568 61.710 62.300 -0.036 0.000 0.980 72 V CB 1.463 33.271 31.823 -0.024 0.000 1.033 72 V HN 0.838 nan 8.190 nan 0.000 0.429 73 G N 0.780 109.556 108.800 -0.040 0.000 2.651 73 G HA2 0.509 4.458 3.960 -0.018 0.000 0.260 73 G HA3 0.509 4.458 3.960 -0.018 0.000 0.260 73 G C 1.054 175.936 174.900 -0.030 0.000 1.216 73 G CA -0.141 44.936 45.100 -0.039 0.000 0.913 73 G HN 1.703 nan 8.290 nan 0.000 0.535 74 A N -0.444 122.360 122.820 -0.028 0.000 1.940 74 A HA -0.028 4.282 4.320 -0.018 0.000 0.219 74 A C 2.249 179.822 177.584 -0.017 0.000 1.176 74 A CA 1.960 53.984 52.037 -0.022 0.000 0.631 74 A CB -0.234 18.754 19.000 -0.020 0.000 0.814 74 A HN 0.465 nan 8.150 nan 0.000 0.446 75 K N -0.849 119.540 120.400 -0.017 0.000 2.417 75 K HA 0.339 4.648 4.320 -0.018 0.000 0.196 75 K C -0.008 176.585 176.600 -0.012 0.000 1.023 75 K CA 0.207 56.486 56.287 -0.013 0.000 1.122 75 K CB 0.070 32.563 32.500 -0.011 0.000 0.850 75 K HN 0.330 nan 8.250 nan 0.000 0.521 76 V N 2.238 122.142 119.914 -0.016 0.000 2.567 76 V HA 0.188 4.297 4.120 -0.018 0.000 0.289 76 V C 0.300 176.388 176.094 -0.009 0.000 1.049 76 V CA -1.126 61.166 62.300 -0.014 0.000 0.969 76 V CB 1.416 33.227 31.823 -0.021 0.000 0.995 76 V HN 0.328 nan 8.190 nan 0.000 0.471 77 D N 3.453 123.850 120.400 -0.004 0.000 2.487 77 D HA 0.089 4.718 4.640 -0.018 0.000 0.243 77 D C 1.282 177.581 176.300 -0.001 0.000 1.154 77 D CA 0.928 54.928 54.000 -0.001 0.000 0.876 77 D CB 1.561 42.363 40.800 0.004 0.000 1.161 77 D HN 0.803 nan 8.370 nan 0.000 0.478 78 S N 3.971 119.670 115.700 -0.001 0.000 2.442 78 S HA -0.169 4.290 4.470 -0.018 0.000 0.236 78 S C 1.118 175.721 174.600 0.004 0.000 1.007 78 S CA 1.278 59.477 58.200 -0.001 0.000 0.965 78 S CB -0.344 62.855 63.200 -0.002 0.000 0.773 78 S HN 0.669 nan 8.310 nan 0.000 0.504 82 G N 2.563 111.385 108.800 0.036 0.000 2.199 82 G HA2 -0.291 3.658 3.960 -0.018 0.000 0.254 82 G HA3 -0.291 3.658 3.960 -0.018 0.000 0.254 82 G C 0.394 175.333 174.900 0.064 0.000 0.982 82 G CA 0.343 45.471 45.100 0.048 0.000 0.632 82 G HN 0.783 nan 8.290 nan 0.000 0.529 83 R N 1.164 121.701 120.500 0.062 0.000 2.623 83 R HA 0.513 4.842 4.340 -0.018 0.000 0.271 83 R C 0.751 177.121 176.300 0.117 0.000 1.043 83 R CA 0.026 56.170 56.100 0.073 0.000 1.083 83 R CB 0.190 30.526 30.300 0.061 0.000 0.974 83 R HN 0.410 nan 8.270 nan 0.000 0.436 84 R N 3.173 123.754 120.500 0.136 0.000 2.234 84 R HA 0.324 4.653 4.340 -0.018 0.000 0.324 84 R C -0.592 175.820 176.300 0.188 0.000 1.054 84 R CA -0.549 55.687 56.100 0.228 0.000 0.912 84 R CB 0.879 31.271 30.300 0.155 0.000 1.030 84 R HN 0.506 nan 8.270 nan 0.000 0.455 85 V N -0.917 119.142 119.914 0.242 0.000 3.078 85 V HA 0.963 5.073 4.120 -0.018 0.000 0.311 85 V C -0.741 175.502 176.094 0.249 0.000 1.138 85 V CA -1.090 61.332 62.300 0.205 0.000 1.007 85 V CB 2.071 34.004 31.823 0.183 0.000 1.045 85 V HN 0.799 nan 8.190 nan 0.000 0.432 86 A N 2.260 125.204 122.820 0.206 0.000 2.384 86 A HA 1.073 5.382 4.320 -0.018 0.000 0.312 86 A C -1.138 176.591 177.584 0.240 0.000 1.113 86 A CA -0.614 51.520 52.037 0.160 0.000 0.779 86 A CB 1.849 20.897 19.000 0.081 0.000 1.307 86 A HN 2.198 nan 8.150 nan 0.000 0.436 87 Y N -1.574 118.805 120.300 0.133 0.000 2.581 87 Y HA 0.714 5.254 4.550 -0.017 0.000 0.337 87 Y C -0.992 175.034 175.900 0.209 0.000 1.108 87 Y CA -0.999 57.195 58.100 0.157 0.000 1.033 87 Y CB 1.017 39.539 38.460 0.104 0.000 1.318 87 Y HN 0.827 nan 8.280 nan 0.000 0.459 88 H N 1.065 120.343 119.070 0.347 0.000 2.708 88 H HA 0.550 5.095 4.556 -0.017 0.000 0.320 88 H C -0.945 174.670 175.328 0.478 0.000 0.991 88 H CA -0.147 56.094 56.048 0.322 0.000 1.243 88 H CB 1.507 31.435 29.762 0.277 0.000 1.446 88 H HN 1.012 nan 8.280 nan 0.000 0.502 89 T N 2.567 117.135 114.554 0.023 0.000 2.936 89 T HA 0.332 4.671 4.350 -0.018 0.000 0.282 89 T C -0.174 174.232 174.700 -0.489 0.000 1.003 89 T CA -0.646 61.376 62.100 -0.130 0.000 1.005 89 T CB 1.009 69.855 68.868 -0.037 0.000 1.097 89 T HN 0.604 nan 8.240 nan 0.000 0.532 90 S N 1.190 116.428 115.700 -0.771 0.000 2.548 90 S HA 0.223 4.683 4.470 -0.018 0.000 0.277 90 S C 1.437 175.914 174.600 -0.206 0.000 1.315 90 S CA -0.539 57.310 58.200 -0.583 0.000 1.050 90 S CB -0.059 62.823 63.200 -0.529 0.000 0.918 90 S HN 0.589 nan 8.310 nan 0.000 0.497 91 L N 4.388 125.571 121.223 -0.067 0.000 2.456 91 L HA 0.012 4.342 4.340 -0.018 0.000 0.224 91 L C 2.092 179.146 176.870 0.307 0.000 1.148 91 L CA 0.977 55.894 54.840 0.128 0.000 0.825 91 L CB -0.235 41.873 42.059 0.082 0.000 0.937 91 L HN 0.674 nan 8.230 nan 0.000 0.450 92 K N -0.732 119.758 120.400 0.150 0.000 2.356 92 K HA 0.126 4.435 4.320 -0.018 0.000 0.195 92 K C 0.527 177.208 176.600 0.135 0.000 1.037 92 K CA 0.226 56.610 56.287 0.161 0.000 1.014 92 K CB 0.358 32.898 32.500 0.067 0.000 0.815 92 K HN 0.177 nan 8.250 nan 0.000 0.507 93 R N 0.516 121.046 120.500 0.049 0.000 2.856 93 R HA 0.262 4.591 4.340 -0.018 0.000 0.258 93 R C -0.351 175.857 176.300 -0.155 0.000 1.066 93 R CA -0.895 55.158 56.100 -0.079 0.000 1.045 93 R CB 0.677 30.901 30.300 -0.127 0.000 1.178 93 R HN 0.078 nan 8.270 nan 0.000 0.499 94 H N 0.031 118.957 119.070 -0.240 0.000 3.001 94 H HA 0.078 4.623 4.556 -0.018 0.000 0.334 94 H C 0.722 175.900 175.328 -0.249 0.000 1.034 94 H CA 0.571 56.387 56.048 -0.386 0.000 1.420 94 H CB 0.565 30.187 29.762 -0.233 0.000 1.405 94 H HN 0.770 nan 8.280 nan 0.000 0.593 95 G N 0.504 109.222 108.800 -0.137 0.000 3.099 95 G HA2 0.177 4.126 3.960 -0.018 0.000 0.151 95 G HA3 0.177 4.126 3.960 -0.018 0.000 0.151 95 G C 0.771 175.704 174.900 0.055 0.000 1.265 95 G CA 0.051 45.103 45.100 -0.079 0.000 0.981 95 G HN 0.529 nan 8.290 nan 0.000 0.601 96 S N -0.882 114.886 115.700 0.114 0.000 2.558 96 S HA 0.196 4.655 4.470 -0.018 0.000 0.217 96 S C 0.317 175.188 174.600 0.452 0.000 0.975 96 S CA 0.049 58.434 58.200 0.309 0.000 0.912 96 S CB -0.084 63.288 63.200 0.287 0.000 0.776 96 S HN 0.131 nan 8.310 nan 0.000 0.526 97 F N 3.532 123.569 119.950 0.145 0.000 2.659 97 F HA 0.744 5.260 4.527 -0.019 0.000 0.360 97 F C 0.769 176.776 175.800 0.345 0.000 1.218 97 F CA -1.522 56.611 58.000 0.221 0.000 1.317 97 F CB -1.005 38.078 39.000 0.139 0.000 1.697 97 F HN 0.361 nan 8.300 nan 0.000 0.637 98 A N 0.599 123.769 122.820 0.584 0.000 2.583 98 A HA 0.434 4.743 4.320 -0.018 0.000 0.292 98 A C 0.760 178.468 177.584 0.208 0.000 1.045 98 A CA -0.679 51.593 52.037 0.391 0.000 0.672 98 A CB 0.752 19.893 19.000 0.235 0.000 1.283 98 A HN 0.309 nan 8.150 nan 0.000 0.419 99 E N -0.370 119.848 120.200 0.030 0.000 2.150 99 E HA -0.004 4.336 4.350 -0.018 0.000 0.193 99 E C -0.659 175.652 176.600 -0.482 0.000 0.985 99 E CA 1.414 57.628 56.400 -0.310 0.000 0.814 99 E CB -0.009 29.521 29.700 -0.284 0.000 0.752 99 E HN 0.505 nan 8.360 nan 0.000 0.466 100 F N -0.714 119.382 119.950 0.244 0.000 2.576 100 F HA 0.378 4.899 4.527 -0.010 0.000 0.313 100 F C -0.161 175.676 175.800 0.062 0.000 1.078 100 F CA -0.867 57.154 58.000 0.036 0.000 0.921 100 F CB 2.376 41.259 39.000 -0.195 0.000 1.232 100 F HN -0.417 nan 8.300 nan 0.000 0.459 101 T N 1.738 116.379 114.554 0.146 0.000 2.886 101 T HA 0.541 4.880 4.350 -0.018 0.000 0.292 101 T C -1.094 173.558 174.700 -0.079 0.000 1.012 101 T CA -0.641 61.474 62.100 0.025 0.000 0.982 101 T CB 1.968 70.817 68.868 -0.033 0.000 1.018 101 T HN 0.276 nan 8.240 nan 0.000 0.451 102 V N 4.715 124.578 119.914 -0.085 0.000 2.383 102 V HA 0.496 4.606 4.120 -0.018 0.000 0.275 102 V C -0.661 175.330 176.094 -0.171 0.000 1.036 102 V CA -0.656 61.577 62.300 -0.112 0.000 0.889 102 V CB 0.947 32.724 31.823 -0.077 0.000 0.985 102 V HN 0.574 nan 8.190 nan 0.000 0.459 103 L N 3.694 124.801 121.223 -0.194 0.000 2.333 103 L HA 0.536 4.866 4.340 -0.018 0.000 0.263 103 L C 0.112 176.886 176.870 -0.161 0.000 1.014 103 L CA -0.655 54.054 54.840 -0.218 0.000 0.820 103 L CB 1.882 43.763 42.059 -0.298 0.000 1.352 103 L HN 0.614 nan 8.230 nan 0.000 0.421 104 N N 0.002 118.600 118.700 -0.170 0.000 2.514 104 N HA -0.021 4.709 4.740 -0.018 0.000 0.277 104 N C 0.825 176.248 175.510 -0.144 0.000 1.126 104 N CA 0.291 53.246 53.050 -0.159 0.000 0.978 104 N CB 1.517 39.881 38.487 -0.206 0.000 1.106 104 N HN 0.687 nan 8.380 nan 0.000 0.461 105 T N 1.682 116.176 114.554 -0.100 0.000 2.897 105 T HA -0.103 4.236 4.350 -0.018 0.000 0.271 105 T C 0.493 175.163 174.700 -0.049 0.000 1.084 105 T CA 1.284 63.346 62.100 -0.063 0.000 1.123 105 T CB -0.059 68.785 68.868 -0.040 0.000 0.865 105 T HN 0.523 nan 8.240 nan 0.000 0.496 106 D N 0.555 120.908 120.400 -0.078 0.000 2.340 106 D HA 0.097 4.727 4.640 -0.018 0.000 0.220 106 D C 1.192 177.466 176.300 -0.043 0.000 1.039 106 D CA 0.359 54.338 54.000 -0.035 0.000 0.866 106 D CB 0.072 40.855 40.800 -0.029 0.000 0.913 106 D HN 0.457 nan 8.370 nan 0.000 0.523 107 R N 0.491 120.901 120.500 -0.151 0.000 2.748 107 R HA 0.227 4.556 4.340 -0.018 0.000 0.395 107 R C 0.025 176.347 176.300 0.037 0.000 1.128 107 R CA -0.139 55.833 56.100 -0.213 0.000 1.042 107 R CB 1.200 31.061 30.300 -0.731 0.000 1.392 107 R HN -0.015 nan 8.270 nan 0.000 0.582 111 L N 3.240 124.484 121.223 0.035 0.000 2.371 111 L HA 0.451 4.781 4.340 -0.018 0.000 0.272 111 L C -1.958 174.895 176.870 -0.028 0.000 1.124 111 L CA -2.067 52.772 54.840 -0.002 0.000 0.816 111 L CB 0.340 42.384 42.059 -0.025 0.000 1.129 111 L HN 0.379 nan 8.230 nan 0.000 0.448 112 P HA 0.001 nan 4.420 nan 0.000 0.267 112 P C -0.201 177.054 177.300 -0.075 0.000 1.200 112 P CA -0.135 62.935 63.100 -0.050 0.000 0.772 112 P CB 0.564 32.233 31.700 -0.051 0.000 0.855 113 D N 1.202 121.563 120.400 -0.064 0.000 2.218 113 D HA -0.135 4.494 4.640 -0.018 0.000 0.204 113 D C 1.194 177.432 176.300 -0.104 0.000 0.976 113 D CA 1.253 55.205 54.000 -0.080 0.000 0.853 113 D CB -0.338 40.431 40.800 -0.052 0.000 0.939 113 D HN 0.481 nan 8.370 nan 0.000 0.481 114 N N 0.390 119.038 118.700 -0.086 0.000 2.268 114 N HA -0.027 4.702 4.740 -0.018 0.000 0.204 114 N C -0.004 175.450 175.510 -0.094 0.000 1.124 114 N CA -0.229 52.771 53.050 -0.083 0.000 0.838 114 N CB 0.047 38.500 38.487 -0.057 0.000 0.994 114 N HN 0.086 nan 8.380 nan 0.000 0.489 115 L N 2.133 123.286 121.223 -0.117 0.000 2.264 115 L HA 0.366 4.695 4.340 -0.018 0.000 0.289 115 L C 0.239 176.995 176.870 -0.189 0.000 1.044 115 L CA -0.569 54.202 54.840 -0.115 0.000 0.807 115 L CB 1.139 43.144 42.059 -0.090 0.000 1.192 115 L HN 0.234 nan 8.230 nan 0.000 0.425 116 S N 3.501 119.113 115.700 -0.147 0.000 2.584 116 S HA 0.120 4.580 4.470 -0.018 0.000 0.270 116 S C 1.172 175.682 174.600 -0.150 0.000 1.346 116 S CA -0.168 57.927 58.200 -0.175 0.000 1.018 116 S CB 0.210 63.376 63.200 -0.056 0.000 0.899 116 S HN 0.484 nan 8.310 nan 0.000 0.542 117 F N 1.030 120.983 119.950 0.004 0.000 2.171 117 F HA 0.023 4.541 4.527 -0.016 0.000 0.300 117 F C 2.416 178.220 175.800 0.006 0.000 1.090 117 F CA 1.480 59.484 58.000 0.006 0.000 1.293 117 F CB -0.974 38.029 39.000 0.006 0.000 1.013 117 F HN 0.571 nan 8.300 nan 0.000 0.486 118 E N -0.083 120.226 120.200 0.181 0.000 2.106 118 E HA -0.126 4.213 4.350 -0.018 0.000 0.192 118 E C 2.229 178.874 176.600 0.075 0.000 0.984 118 E CA 1.003 57.471 56.400 0.112 0.000 0.806 118 E CB -0.203 29.547 29.700 0.084 0.000 0.750 118 E HN 0.288 nan 8.360 nan 0.000 0.458 119 R N 0.136 120.666 120.500 0.049 0.000 2.073 119 R HA 0.055 4.385 4.340 -0.018 0.000 0.229 119 R C 2.325 178.644 176.300 0.032 0.000 1.120 119 R CA 1.093 57.211 56.100 0.029 0.000 0.967 119 R CB -0.328 29.975 30.300 0.005 0.000 0.862 119 R HN 0.152 nan 8.270 nan 0.000 0.436 120 A N 1.323 124.166 122.820 0.038 0.000 1.933 120 A HA -0.118 4.191 4.320 -0.018 0.000 0.218 120 A C 2.315 179.925 177.584 0.043 0.000 1.175 120 A CA 1.715 53.777 52.037 0.041 0.000 0.628 120 A CB -0.609 18.430 19.000 0.064 0.000 0.814 120 A HN 0.396 nan 8.150 nan 0.000 0.444 121 A N -0.511 122.345 122.820 0.060 0.000 2.121 121 A HA 0.292 4.601 4.320 -0.018 0.000 0.218 121 A C 2.150 179.753 177.584 0.033 0.000 1.154 121 A CA 1.483 53.537 52.037 0.028 0.000 0.679 121 A CB -0.642 18.385 19.000 0.045 0.000 0.795 121 A HN 1.048 nan 8.150 nan 0.000 0.458 122 A N -1.146 121.700 122.820 0.044 0.000 2.235 122 A HA 0.407 4.716 4.320 -0.018 0.000 0.208 122 A C 1.698 179.301 177.584 0.032 0.000 1.172 122 A CA 0.628 52.693 52.037 0.046 0.000 0.786 122 A CB -0.295 18.734 19.000 0.048 0.000 0.804 122 A HN 0.464 nan 8.150 nan 0.000 0.479 123 L N -1.754 119.483 121.223 0.023 0.000 2.547 123 L HA 0.107 4.437 4.340 -0.018 0.000 0.218 123 L C -0.975 175.905 176.870 0.016 0.000 1.048 123 L CA 0.066 54.914 54.840 0.013 0.000 0.859 123 L CB -0.481 41.581 42.059 0.006 0.000 1.128 123 L HN 0.074 nan 8.230 nan 0.000 0.483 124 P HA -0.175 nan 4.420 nan 0.000 0.215 124 P C 1.853 179.157 177.300 0.006 0.000 1.157 124 P CA 1.374 64.506 63.100 0.053 0.000 0.868 124 P CB 0.013 31.781 31.700 0.114 0.000 0.788 125 C N -0.096 119.226 119.300 0.037 0.000 2.462 125 C HA 0.035 4.484 4.460 -0.018 0.000 0.278 125 C C -0.308 174.638 174.990 -0.073 0.000 1.253 125 C CA 1.424 60.396 59.018 -0.078 0.000 1.713 125 C CB -2.004 25.785 27.740 0.082 0.000 2.049 125 C HN 0.215 nan 8.230 nan 0.000 0.477 126 P HA -0.025 nan 4.420 nan 0.000 0.222 126 P C 1.681 178.963 177.300 -0.030 0.000 1.153 126 P CA 1.042 64.120 63.100 -0.037 0.000 0.798 126 P CB -0.306 31.374 31.700 -0.034 0.000 0.796 127 L N -0.597 120.616 121.223 -0.018 0.000 2.072 127 L HA -0.011 4.319 4.340 -0.018 0.000 0.205 127 L C 2.369 179.262 176.870 0.039 0.000 1.079 127 L CA 1.589 56.430 54.840 0.001 0.000 0.752 127 L CB -1.290 40.763 42.059 -0.011 0.000 0.906 127 L HN -0.205 nan 8.230 nan 0.000 0.436 128 L N -1.458 119.769 121.223 0.008 0.000 2.156 128 L HA -0.126 4.204 4.340 -0.018 0.000 0.208 128 L C 2.283 179.178 176.870 0.041 0.000 1.095 128 L CA 1.271 56.132 54.840 0.036 0.000 0.770 128 L CB -0.975 41.063 42.059 -0.034 0.000 0.914 128 L HN 0.228 nan 8.230 nan 0.000 0.439 129 T N 0.178 114.716 114.554 -0.027 0.000 2.708 129 T HA -0.180 4.159 4.350 -0.018 0.000 0.266 129 T C 2.077 176.783 174.700 0.010 0.000 1.037 129 T CA 1.436 63.519 62.100 -0.029 0.000 1.146 129 T CB -0.237 68.598 68.868 -0.054 0.000 0.865 129 T HN 0.434 nan 8.240 nan 0.000 0.435 130 A N 1.303 124.134 122.820 0.019 0.000 1.883 130 A HA -0.148 4.161 4.320 -0.018 0.000 0.217 130 A C 2.182 179.823 177.584 0.095 0.000 1.186 130 A CA 1.535 53.583 52.037 0.018 0.000 0.624 130 A CB -1.143 17.854 19.000 -0.005 0.000 0.822 130 A HN 0.771 nan 8.150 nan 0.000 0.444 131 W N 0.578 121.866 121.300 -0.020 0.000 2.381 131 W HA -0.189 4.460 4.660 -0.018 0.000 0.301 131 W C 2.116 178.676 176.519 0.069 0.000 1.205 131 W CA 1.848 59.216 57.345 0.038 0.000 1.285 131 W CB -0.295 29.165 29.460 0.000 0.000 1.133 131 W HN 0.516 nan 8.180 nan 0.000 0.521 132 Q N 0.199 120.011 119.800 0.020 0.000 2.084 132 Q HA -0.186 4.143 4.340 -0.018 0.000 0.202 132 Q C 2.511 178.415 176.000 -0.160 0.000 0.978 132 Q CA 2.017 57.758 55.803 -0.104 0.000 0.844 132 Q CB -0.548 28.167 28.738 -0.038 0.000 0.898 132 Q HN 0.271 nan 8.270 nan 0.000 0.426 133 A N 0.544 123.319 122.820 -0.075 0.000 1.898 133 A HA -0.183 4.127 4.320 -0.018 0.000 0.216 133 A C 1.853 179.413 177.584 -0.040 0.000 1.181 133 A CA 1.076 53.103 52.037 -0.017 0.000 0.620 133 A CB -0.780 18.271 19.000 0.085 0.000 0.819 133 A HN 0.466 nan 8.150 nan 0.000 0.442 134 F N 1.159 120.953 119.950 -0.261 0.000 2.126 134 F HA -0.150 4.366 4.527 -0.018 0.000 0.299 134 F C 1.994 177.546 175.800 -0.413 0.000 1.096 134 F CA 2.116 59.909 58.000 -0.345 0.000 1.255 134 F CB -0.215 38.536 39.000 -0.414 0.000 0.997 134 F HN 0.332 nan 8.300 nan 0.000 0.479 135 E N -0.112 119.664 120.200 -0.707 0.000 2.478 135 E HA -0.132 4.207 4.350 -0.018 0.000 0.198 135 E C 1.747 178.031 176.600 -0.526 0.000 1.046 135 E CA 0.184 56.148 56.400 -0.726 0.000 0.870 135 E CB -0.006 29.319 29.700 -0.624 0.000 0.818 135 E HN 0.322 nan 8.360 nan 0.000 0.527 136 K N 0.279 120.379 120.400 -0.501 0.000 2.296 136 K HA 0.024 4.333 4.320 -0.018 0.000 0.200 136 K C 0.674 176.900 176.600 -0.624 0.000 1.048 136 K CA 0.343 56.291 56.287 -0.566 0.000 0.966 136 K CB 0.289 32.321 32.500 -0.780 0.000 0.754 136 K HN 0.056 nan 8.250 nan 0.000 0.466 137 I N 3.181 123.410 120.570 -0.568 0.000 2.331 137 I HA 0.198 4.357 4.170 -0.018 0.000 0.292 137 I C -2.146 173.812 176.117 -0.265 0.000 0.998 137 I CA -3.431 57.570 61.300 -0.498 0.000 1.267 137 I CB 0.715 38.486 38.000 -0.382 0.000 1.386 137 I HN -0.137 nan 8.210 nan 0.000 0.476 138 P HA 0.263 nan 4.420 nan 0.000 0.274 138 P C -0.688 176.687 177.300 0.126 0.000 1.237 138 P CA -0.624 62.491 63.100 0.025 0.000 0.793 138 P CB 0.879 32.649 31.700 0.116 0.000 0.977 139 L N 2.045 123.283 121.223 0.024 0.000 2.264 139 L HA 0.448 4.778 4.340 -0.018 0.000 0.287 139 L C 0.264 177.044 176.870 -0.149 0.000 1.039 139 L CA 0.284 55.072 54.840 -0.085 0.000 0.829 139 L CB 0.070 42.053 42.059 -0.127 0.000 1.211 139 L HN 0.594 nan 8.230 nan 0.000 0.427 140 T N 0.438 114.830 114.554 -0.271 0.000 2.807 140 T HA 0.575 4.914 4.350 -0.018 0.000 0.277 140 T C 1.033 175.582 174.700 -0.253 0.000 1.006 140 T CA -0.042 61.910 62.100 -0.246 0.000 1.006 140 T CB 1.113 69.811 68.868 -0.283 0.000 1.274 140 T HN 0.371 nan 8.240 nan 0.000 0.569 141 K N -0.728 119.566 120.400 -0.178 0.000 2.362 141 K HA 0.090 4.399 4.320 -0.018 0.000 0.200 141 K C 1.136 177.645 176.600 -0.151 0.000 1.046 141 K CA 0.988 57.192 56.287 -0.139 0.000 0.952 141 K CB -0.778 31.674 32.500 -0.081 0.000 0.753 141 K HN 0.618 nan 8.250 nan 0.000 0.466 142 Q N 0.859 120.522 119.800 -0.229 0.000 2.441 142 Q HA 0.266 4.595 4.340 -0.018 0.000 0.234 142 Q C 0.016 175.868 176.000 -0.246 0.000 1.078 142 Q CA -0.231 55.463 55.803 -0.182 0.000 0.907 142 Q CB 1.469 30.143 28.738 -0.107 0.000 1.269 142 Q HN 0.299 nan 8.270 nan 0.000 0.502 143 R N 0.871 121.337 120.500 -0.057 0.000 2.362 143 R HA 0.146 4.475 4.340 -0.018 0.000 0.227 143 R C -0.237 176.240 176.300 0.295 0.000 0.905 143 R CA 0.010 56.148 56.100 0.065 0.000 1.067 143 R CB 0.848 31.131 30.300 -0.029 0.000 1.078 143 R HN 0.536 nan 8.270 nan 0.000 0.516 144 E N 1.756 122.123 120.200 0.279 0.000 2.223 144 E HA 0.179 4.518 4.350 -0.018 0.000 0.282 144 E C -0.203 176.750 176.600 0.589 0.000 1.046 144 E CA -0.256 56.371 56.400 0.379 0.000 0.857 144 E CB 1.414 31.249 29.700 0.226 0.000 1.055 144 E HN -0.083 nan 8.360 nan 0.000 0.409 145 V N 1.253 121.501 119.914 0.558 0.000 2.914 145 V HA 0.648 4.757 4.120 -0.018 0.000 0.314 145 V C -1.118 175.060 176.094 0.140 0.000 1.084 145 V CA -1.187 61.369 62.300 0.427 0.000 0.963 145 V CB 1.776 33.820 31.823 0.369 0.000 1.025 145 V HN 0.461 nan 8.190 nan 0.000 0.432 146 L N 3.998 125.126 121.223 -0.159 0.000 2.333 146 L HA 0.710 5.039 4.340 -0.018 0.000 0.280 146 L C -0.869 175.996 176.870 -0.009 0.000 1.004 146 L CA -0.426 54.198 54.840 -0.360 0.000 0.820 146 L CB 1.512 43.023 42.059 -0.914 0.000 1.247 146 L HN 0.665 nan 8.230 nan 0.000 0.416 147 I N 6.207 126.802 120.570 0.042 0.000 2.354 147 I HA 0.340 4.499 4.170 -0.018 0.000 0.292 147 I C -0.422 175.746 176.117 0.085 0.000 0.989 147 I CA -0.573 60.782 61.300 0.093 0.000 1.188 147 I CB 1.666 39.704 38.000 0.063 0.000 1.342 147 I HN 0.239 nan 8.210 nan 0.000 0.457 148 V N 5.605 125.571 119.914 0.087 0.000 2.333 148 V HA 0.803 4.912 4.120 -0.018 0.000 0.274 148 V C 0.530 176.679 176.094 0.092 0.000 1.028 148 V CA -0.267 62.079 62.300 0.078 0.000 0.851 148 V CB 0.618 32.473 31.823 0.053 0.000 1.000 148 V HN 1.084 nan 8.190 nan 0.000 0.456 149 G N 4.139 113.009 108.800 0.117 0.000 2.663 149 G HA2 -0.026 3.923 3.960 -0.018 0.000 0.686 149 G HA3 -0.026 3.923 3.960 -0.018 0.000 0.686 149 G C -1.296 173.727 174.900 0.204 0.000 1.246 149 G CA -0.650 44.532 45.100 0.136 0.000 0.795 149 G HN 0.816 nan 8.290 nan 0.000 0.627 150 F N 1.285 121.255 119.950 0.032 0.000 2.556 150 F HA 0.813 5.330 4.527 -0.018 0.000 0.314 150 F C 0.628 176.446 175.800 0.031 0.000 1.106 150 F CA 0.897 58.912 58.000 0.024 0.000 0.911 150 F CB 2.055 41.067 39.000 0.021 0.000 1.190 150 F HN 1.465 nan 8.300 nan 0.000 0.448 151 G N 1.950 110.486 108.800 -0.440 0.000 2.430 151 G HA2 0.456 4.405 3.960 -0.018 0.000 0.300 151 G HA3 0.456 4.405 3.960 -0.018 0.000 0.300 151 G C -0.297 174.371 174.900 -0.386 0.000 1.330 151 G CA -0.164 44.792 45.100 -0.241 0.000 0.813 151 G HN 0.934 nan 8.290 nan 0.000 0.487 152 A N -0.890 121.817 122.820 -0.188 0.000 1.933 152 A HA 0.164 4.473 4.320 -0.018 0.000 0.218 152 A C 2.474 179.951 177.584 -0.179 0.000 1.175 152 A CA 2.679 54.619 52.037 -0.161 0.000 0.628 152 A CB -0.610 18.357 19.000 -0.056 0.000 0.814 152 A HN 1.027 nan 8.150 nan 0.000 0.444 153 V N 0.722 120.545 119.914 -0.151 0.000 2.283 153 V HA -0.207 3.902 4.120 -0.018 0.000 0.243 153 V C 2.189 178.177 176.094 -0.177 0.000 1.039 153 V CA 2.110 64.336 62.300 -0.123 0.000 1.016 153 V CB -0.907 30.866 31.823 -0.082 0.000 0.650 153 V HN 0.533 nan 8.190 nan 0.000 0.449 154 N N 0.634 119.191 118.700 -0.237 0.000 2.309 154 N HA -0.135 4.594 4.740 -0.018 0.000 0.182 154 N C 1.674 176.983 175.510 -0.334 0.000 1.018 154 N CA 1.326 54.225 53.050 -0.253 0.000 0.876 154 N CB -0.701 37.672 38.487 -0.190 0.000 0.972 154 N HN 0.589 nan 8.380 nan 0.000 0.434 155 N N 0.888 119.237 118.700 -0.585 0.000 2.069 155 N HA -0.076 4.653 4.740 -0.018 0.000 0.191 155 N C 1.512 176.945 175.510 -0.127 0.000 1.031 155 N CA 1.089 53.889 53.050 -0.416 0.000 0.852 155 N CB -0.187 38.040 38.487 -0.434 0.000 1.018 155 N HN 0.181 nan 8.380 nan 0.000 0.423 156 L N -0.584 120.558 121.223 -0.135 0.000 2.072 156 L HA -0.035 4.294 4.340 -0.018 0.000 0.205 156 L C 2.213 179.028 176.870 -0.091 0.000 1.079 156 L CA 0.420 55.212 54.840 -0.081 0.000 0.752 156 L CB -0.501 41.520 42.059 -0.064 0.000 0.906 156 L HN 0.257 nan 8.230 nan 0.000 0.436 157 L N -0.487 120.660 121.223 -0.127 0.000 2.046 157 L HA -0.195 4.135 4.340 -0.018 0.000 0.208 157 L C 2.572 179.338 176.870 -0.174 0.000 1.077 157 L CA 2.148 56.882 54.840 -0.177 0.000 0.747 157 L CB -0.825 41.075 42.059 -0.265 0.000 0.896 157 L HN 0.181 nan 8.230 nan 0.000 0.432 158 T N -1.030 113.458 114.554 -0.111 0.000 2.720 158 T HA -0.175 4.164 4.350 -0.018 0.000 0.268 158 T C 1.132 175.820 174.700 -0.020 0.000 1.037 158 T CA 1.054 63.130 62.100 -0.039 0.000 1.144 158 T CB -0.119 68.790 68.868 0.068 0.000 0.864 158 T HN 0.544 nan 8.240 nan 0.000 0.444 162 N N 1.405 120.182 118.700 0.129 0.000 2.104 162 N HA -0.224 4.505 4.740 -0.018 0.000 0.190 162 N C 1.324 176.887 175.510 0.089 0.000 1.024 162 N CA 2.362 55.481 53.050 0.115 0.000 0.853 162 N CB -0.039 38.489 38.487 0.069 0.000 1.008 162 N HN 0.360 nan 8.380 nan 0.000 0.424 163 N N -0.462 118.267 118.700 0.047 0.000 2.223 163 N HA -0.071 4.659 4.740 -0.018 0.000 0.185 163 N C 1.190 176.735 175.510 0.059 0.000 1.016 163 N CA 1.376 54.442 53.050 0.028 0.000 0.863 163 N CB -0.288 38.190 38.487 -0.016 0.000 0.983 163 N HN 0.364 nan 8.380 nan 0.000 0.429 164 A N -1.228 121.670 122.820 0.131 0.000 2.208 164 A HA 0.387 4.696 4.320 -0.018 0.000 0.209 164 A C 1.503 179.108 177.584 0.035 0.000 1.161 164 A CA 0.734 52.885 52.037 0.189 0.000 0.782 164 A CB -0.505 18.811 19.000 0.527 0.000 0.816 164 A HN 0.521 nan 8.150 nan 0.000 0.477 165 G N -2.631 106.185 108.800 0.027 0.000 2.163 165 G HA2 -0.226 3.723 3.960 -0.018 0.000 0.213 165 G HA3 -0.226 3.723 3.960 -0.018 0.000 0.213 165 G C -0.064 174.757 174.900 -0.132 0.000 0.991 165 G CA -0.005 45.048 45.100 -0.079 0.000 0.653 165 G HN 0.374 nan 8.290 nan 0.000 0.518 166 Y N -0.295 120.060 120.300 0.091 0.000 2.301 166 Y HA 0.500 5.039 4.550 -0.018 0.000 0.328 166 Y C 0.974 176.935 175.900 0.101 0.000 1.242 166 Y CA -0.533 57.629 58.100 0.104 0.000 1.323 166 Y CB 1.352 39.904 38.460 0.154 0.000 1.266 166 Y HN 0.019 nan 8.280 nan 0.000 0.527 167 V N 3.756 123.838 119.914 0.279 0.000 2.350 167 V HA 0.292 4.401 4.120 -0.018 0.000 0.276 167 V C -0.580 175.672 176.094 0.264 0.000 1.028 167 V CA -0.735 61.694 62.300 0.214 0.000 0.860 167 V CB 0.976 32.903 31.823 0.174 0.000 0.990 167 V HN 0.475 nan 8.190 nan 0.000 0.453 168 V N 4.801 124.842 119.914 0.211 0.000 2.384 168 V HA 0.478 4.588 4.120 -0.018 0.000 0.287 168 V C -0.457 175.744 176.094 0.179 0.000 1.020 168 V CA -0.684 61.730 62.300 0.191 0.000 0.850 168 V CB 1.737 33.638 31.823 0.130 0.000 0.987 168 V HN 0.787 nan 8.190 nan 0.000 0.436 169 D N 3.651 124.180 120.400 0.215 0.000 2.268 169 D HA 0.731 5.360 4.640 -0.018 0.000 0.249 169 D C -0.621 175.773 176.300 0.156 0.000 1.008 169 D CA -0.249 53.880 54.000 0.214 0.000 0.939 169 D CB 2.701 43.748 40.800 0.411 0.000 1.170 169 D HN 0.389 nan 8.370 nan 0.000 0.468 170 L N 0.532 121.854 121.223 0.165 0.000 2.455 170 L HA 0.407 4.736 4.340 -0.018 0.000 0.264 170 L C -1.499 175.498 176.870 0.213 0.000 0.968 170 L CA -0.728 54.203 54.840 0.152 0.000 0.827 170 L CB 2.071 44.194 42.059 0.107 0.000 1.317 170 L HN 0.091 nan 8.230 nan 0.000 0.407 171 V N 3.127 123.158 119.914 0.197 0.000 2.350 171 V HA 0.698 4.807 4.120 -0.018 0.000 0.276 171 V C -0.135 176.041 176.094 0.136 0.000 1.028 171 V CA -0.267 62.147 62.300 0.191 0.000 0.860 171 V CB 0.990 32.895 31.823 0.136 0.000 0.990 171 V HN 0.705 nan 8.190 nan 0.000 0.453 172 S N 3.282 119.047 115.700 0.109 0.000 2.562 172 S HA 0.621 5.080 4.470 -0.018 0.000 0.274 172 S C 0.644 175.274 174.600 0.050 0.000 1.160 172 S CA 0.212 58.459 58.200 0.079 0.000 0.933 172 S CB 1.931 65.159 63.200 0.048 0.000 1.100 172 S HN 0.960 nan 8.310 nan 0.000 0.468 173 A N 3.051 125.902 122.820 0.052 0.000 2.015 173 A HA 0.126 4.435 4.320 -0.018 0.000 0.219 173 A C 1.679 179.272 177.584 0.016 0.000 1.163 173 A CA 1.783 53.843 52.037 0.039 0.000 0.646 173 A CB -0.436 18.588 19.000 0.041 0.000 0.806 173 A HN 1.601 nan 8.150 nan 0.000 0.448 174 S N -2.391 113.312 115.700 0.005 0.000 2.817 174 S HA 0.302 4.761 4.470 -0.018 0.000 0.262 174 S C 0.026 174.595 174.600 -0.051 0.000 1.051 174 S CA -0.346 57.846 58.200 -0.014 0.000 1.185 174 S CB -0.573 62.629 63.200 0.004 0.000 1.152 174 S HN 0.282 nan 8.310 nan 0.000 0.653 175 L N 4.755 125.921 121.223 -0.095 0.000 2.601 175 L HA 0.316 4.645 4.340 -0.018 0.000 0.277 175 L C 0.558 177.326 176.870 -0.170 0.000 1.219 175 L CA 0.278 54.992 54.840 -0.210 0.000 0.915 175 L CB 0.233 42.047 42.059 -0.410 0.000 1.160 175 L HN 0.492 nan 8.230 nan 0.000 0.494 176 S N 3.179 118.787 115.700 -0.154 0.000 2.572 176 S HA 0.097 4.556 4.470 -0.018 0.000 0.279 176 S C 0.882 175.403 174.600 -0.133 0.000 1.341 176 S CA -0.143 57.988 58.200 -0.115 0.000 1.043 176 S CB 0.875 64.025 63.200 -0.083 0.000 0.887 176 S HN 0.758 nan 8.310 nan 0.000 0.516 177 Q N 2.512 122.248 119.800 -0.107 0.000 2.096 177 Q HA -0.050 4.280 4.340 -0.018 0.000 0.204 177 Q C 2.491 178.433 176.000 -0.096 0.000 0.982 177 Q CA 1.992 57.729 55.803 -0.110 0.000 0.850 177 Q CB -0.820 27.862 28.738 -0.093 0.000 0.901 177 Q HN 0.944 nan 8.270 nan 0.000 0.422 178 A N 0.422 123.195 122.820 -0.077 0.000 1.877 178 A HA -0.159 4.150 4.320 -0.018 0.000 0.216 178 A C 2.031 179.575 177.584 -0.067 0.000 1.186 178 A CA 1.416 53.417 52.037 -0.061 0.000 0.620 178 A CB -0.734 18.239 19.000 -0.045 0.000 0.822 178 A HN 0.367 nan 8.150 nan 0.000 0.443 179 L N -0.224 120.946 121.223 -0.088 0.000 2.056 179 L HA -0.006 4.324 4.340 -0.018 0.000 0.207 179 L C 2.658 179.454 176.870 -0.124 0.000 1.078 179 L CA 2.149 56.931 54.840 -0.096 0.000 0.749 179 L CB -0.945 41.041 42.059 -0.120 0.000 0.901 179 L HN 0.351 nan 8.230 nan 0.000 0.433 180 A N -0.214 122.498 122.820 -0.179 0.000 1.892 180 A HA -0.209 4.101 4.320 -0.018 0.000 0.218 180 A C 2.469 180.004 177.584 -0.081 0.000 1.188 180 A CA 2.331 54.269 52.037 -0.166 0.000 0.631 180 A CB -1.326 17.565 19.000 -0.181 0.000 0.822 180 A HN 0.605 nan 8.150 nan 0.000 0.447 181 A N -0.643 122.133 122.820 -0.072 0.000 1.898 181 A HA -0.136 4.174 4.320 -0.018 0.000 0.216 181 A C 2.065 179.635 177.584 -0.023 0.000 1.181 181 A CA 2.299 54.310 52.037 -0.044 0.000 0.620 181 A CB -0.437 18.536 19.000 -0.046 0.000 0.819 181 A HN 0.448 nan 8.150 nan 0.000 0.442 182 K N -0.203 120.183 120.400 -0.024 0.000 2.113 182 K HA -0.111 4.198 4.320 -0.018 0.000 0.208 182 K C 1.949 178.554 176.600 0.009 0.000 1.047 182 K CA 1.438 57.721 56.287 -0.007 0.000 0.928 182 K CB -0.108 32.388 32.500 -0.006 0.000 0.716 182 K HN 0.310 nan 8.250 nan 0.000 0.446 183 R N -1.529 118.981 120.500 0.016 0.000 2.276 183 R HA 0.145 4.474 4.340 -0.018 0.000 0.196 183 R C 0.755 177.080 176.300 0.042 0.000 0.961 183 R CA 0.912 57.041 56.100 0.047 0.000 1.024 183 R CB 0.469 30.831 30.300 0.102 0.000 0.940 183 R HN 0.454 nan 8.270 nan 0.000 0.480 184 G N 0.582 109.398 108.800 0.027 0.000 2.145 184 G HA2 -0.197 3.753 3.960 -0.018 0.000 0.145 184 G HA3 -0.197 3.753 3.960 -0.018 0.000 0.145 184 G C -0.119 174.805 174.900 0.039 0.000 1.017 184 G CA -0.249 44.870 45.100 0.032 0.000 0.682 184 G HN 0.074 nan 8.290 nan 0.000 0.504 185 V N 1.299 121.226 119.914 0.022 0.000 2.530 185 V HA 0.366 4.475 4.120 -0.018 0.000 0.282 185 V C 1.741 177.843 176.094 0.013 0.000 1.048 185 V CA 0.581 62.895 62.300 0.023 0.000 0.997 185 V CB 1.377 33.192 31.823 -0.013 0.000 0.987 185 V HN 0.530 nan 8.190 nan 0.000 0.477 186 R N 3.247 123.777 120.500 0.050 0.000 2.054 186 R HA 0.016 4.345 4.340 -0.018 0.000 0.223 186 R C 0.391 176.708 176.300 0.028 0.000 1.176 186 R CA 0.566 56.700 56.100 0.056 0.000 0.934 186 R CB 0.019 30.384 30.300 0.108 0.000 0.828 186 R HN 0.782 nan 8.270 nan 0.000 0.441 187 H N -0.050 118.981 119.070 -0.065 0.000 2.459 187 H HA 0.339 4.884 4.556 -0.018 0.000 0.332 187 H C -1.532 173.615 175.328 -0.302 0.000 1.094 187 H CA -0.728 55.186 56.048 -0.223 0.000 1.224 187 H CB 1.437 30.983 29.762 -0.360 0.000 1.449 187 H HN 0.117 nan 8.280 nan 0.000 0.484 188 L N 6.589 127.414 121.223 -0.663 0.000 2.262 188 L HA 0.309 4.638 4.340 -0.018 0.000 0.288 188 L C -1.653 174.998 176.870 -0.365 0.000 1.035 188 L CA -0.335 54.278 54.840 -0.379 0.000 0.820 188 L CB -0.266 41.632 42.059 -0.268 0.000 1.204 188 L HN 0.591 nan 8.230 nan 0.000 0.424 189 Y N 4.549 124.895 120.300 0.078 0.000 2.334 189 Y HA 0.476 5.015 4.550 -0.018 0.000 0.328 189 Y C 1.137 177.069 175.900 0.054 0.000 1.130 189 Y CA -0.624 57.550 58.100 0.125 0.000 1.163 189 Y CB 1.093 39.648 38.460 0.157 0.000 1.207 189 Y HN 0.445 nan 8.280 nan 0.000 0.471 190 R N 1.173 121.796 120.500 0.206 0.000 2.265 190 R HA 0.097 4.426 4.340 -0.018 0.000 0.194 190 R C -0.402 175.965 176.300 0.112 0.000 0.931 190 R CA 0.339 56.509 56.100 0.116 0.000 1.032 190 R CB -0.033 30.313 30.300 0.077 0.000 0.980 190 R HN 0.906 nan 8.270 nan 0.000 0.497 191 E N -1.183 119.097 120.200 0.134 0.000 2.412 191 E HA 0.301 4.640 4.350 -0.018 0.000 0.279 191 E C -2.590 174.042 176.600 0.053 0.000 0.984 191 E CA -2.049 54.402 56.400 0.084 0.000 0.788 191 E CB 1.951 31.687 29.700 0.060 0.000 1.277 191 E HN -0.330 nan 8.360 nan 0.000 0.455 192 P HA -0.220 nan 4.420 nan 0.000 0.218 192 P C 1.485 178.752 177.300 -0.055 0.000 1.148 192 P CA 1.991 65.074 63.100 -0.029 0.000 0.822 192 P CB 0.047 31.741 31.700 -0.009 0.000 0.784 193 S N -0.733 114.957 115.700 -0.017 0.000 2.442 193 S HA -0.198 4.261 4.470 -0.018 0.000 0.236 193 S C 1.854 176.440 174.600 -0.023 0.000 1.007 193 S CA 0.883 59.073 58.200 -0.016 0.000 0.965 193 S CB -1.142 62.062 63.200 0.007 0.000 0.773 193 S HN 0.260 nan 8.310 nan 0.000 0.504 194 Q N 0.686 120.477 119.800 -0.015 0.000 2.436 194 Q HA 0.154 4.484 4.340 -0.018 0.000 0.209 194 Q C -0.152 175.750 176.000 -0.164 0.000 0.965 194 Q CA 0.326 56.142 55.803 0.022 0.000 0.910 194 Q CB -0.102 28.768 28.738 0.220 0.000 0.980 194 Q HN 0.431 nan 8.270 nan 0.000 0.491 195 V N 2.039 121.733 119.914 -0.367 0.000 2.415 195 V HA -0.008 4.101 4.120 -0.018 0.000 0.267 195 V C 1.182 177.184 176.094 -0.153 0.000 1.042 195 V CA 0.858 62.858 62.300 -0.501 0.000 1.000 195 V CB 0.801 32.357 31.823 -0.445 0.000 1.015 195 V HN 0.376 nan 8.190 nan 0.000 0.478 196 T N 0.809 115.320 114.554 -0.072 0.000 2.955 196 T HA 0.132 4.471 4.350 -0.018 0.000 0.251 196 T C 0.626 175.320 174.700 -0.010 0.000 1.002 196 T CA -0.112 61.977 62.100 -0.019 0.000 0.970 196 T CB 0.198 69.065 68.868 -0.002 0.000 1.091 196 T HN 0.677 nan 8.240 nan 0.000 0.495 197 Q N 1.046 120.839 119.800 -0.012 0.000 2.222 197 Q HA 0.547 4.876 4.340 -0.018 0.000 0.211 197 Q C -0.769 175.147 176.000 -0.140 0.000 1.013 197 Q CA -0.949 54.794 55.803 -0.099 0.000 0.993 197 Q CB 1.044 29.674 28.738 -0.179 0.000 1.151 197 Q HN 0.103 nan 8.270 nan 0.000 0.544 198 K N 0.011 120.280 120.400 -0.218 0.000 2.156 198 K HA 0.428 4.737 4.320 -0.018 0.000 0.250 198 K C -1.475 174.930 176.600 -0.325 0.000 0.955 198 K CA -0.571 55.639 56.287 -0.129 0.000 0.855 198 K CB 1.191 33.669 32.500 -0.038 0.000 1.101 198 K HN 0.445 nan 8.250 nan 0.000 0.434 199 Y N 0.258 120.612 120.300 0.090 0.000 2.570 199 Y HA 0.182 4.721 4.550 -0.018 0.000 0.345 199 Y C 0.614 176.619 175.900 0.174 0.000 1.014 199 Y CA -0.804 57.381 58.100 0.142 0.000 1.063 199 Y CB 1.023 39.558 38.460 0.126 0.000 1.272 199 Y HN 0.588 nan 8.280 nan 0.000 0.477 200 F N 1.366 121.462 119.950 0.244 0.000 2.186 200 F HA 0.271 4.787 4.527 -0.018 0.000 0.299 200 F C 0.552 176.470 175.800 0.197 0.000 1.090 200 F CA 1.127 59.247 58.000 0.200 0.000 1.307 200 F CB -0.044 39.079 39.000 0.205 0.000 1.019 200 F HN 0.384 nan 8.300 nan 0.000 0.489 201 A N 0.025 122.912 122.820 0.112 0.000 2.520 201 A HA 0.642 4.951 4.320 -0.018 0.000 0.298 201 A C -1.302 176.237 177.584 -0.075 0.000 1.051 201 A CA -0.567 51.382 52.037 -0.146 0.000 0.690 201 A CB 0.929 19.745 19.000 -0.306 0.000 1.281 201 A HN 0.114 nan 8.150 nan 0.000 0.402 202 I N 1.318 121.767 120.570 -0.201 0.000 2.436 202 I HA 0.456 4.615 4.170 -0.018 0.000 0.289 202 I C -1.431 174.535 176.117 -0.252 0.000 1.010 202 I CA -0.307 60.912 61.300 -0.135 0.000 1.098 202 I CB 1.760 39.716 38.000 -0.073 0.000 1.266 202 I HN 0.547 nan 8.210 nan 0.000 0.434 203 F N 4.370 124.284 119.950 -0.060 0.000 2.426 203 F HA 0.469 4.985 4.527 -0.018 0.000 0.348 203 F C 0.153 175.934 175.800 -0.033 0.000 1.124 203 F CA -0.349 57.619 58.000 -0.053 0.000 1.008 203 F CB 1.105 40.067 39.000 -0.063 0.000 1.139 203 F HN 0.382 nan 8.300 nan 0.000 0.452 213 A N 0.362 123.167 122.820 -0.025 0.000 2.076 213 A HA 0.099 4.408 4.320 -0.018 0.000 0.220 213 A C 1.815 179.393 177.584 -0.010 0.000 1.160 213 A CA 1.681 53.709 52.037 -0.016 0.000 0.653 213 A CB -0.607 18.387 19.000 -0.010 0.000 0.801 213 A HN 0.598 nan 8.150 nan 0.000 0.455 214 L N -1.031 120.187 121.223 -0.008 0.000 2.446 214 L HA -0.026 4.304 4.340 -0.018 0.000 0.219 214 L C 2.219 179.089 176.870 0.001 0.000 1.116 214 L CA 0.061 54.901 54.840 -0.001 0.000 0.844 214 L CB -0.230 41.829 42.059 0.001 0.000 0.970 214 L HN 0.183 nan 8.230 nan 0.000 0.457 215 V N 0.975 120.882 119.914 -0.012 0.000 2.324 215 V HA -0.206 3.904 4.120 -0.018 0.000 0.250 215 V C -0.158 175.933 176.094 -0.005 0.000 1.060 215 V CA 2.073 64.363 62.300 -0.016 0.000 1.042 215 V CB -1.502 30.302 31.823 -0.031 0.000 0.650 215 V HN 0.372 nan 8.190 nan 0.000 0.450 216 P HA -0.067 nan 4.420 nan 0.000 0.223 216 P C 1.445 178.757 177.300 0.020 0.000 1.144 216 P CA 1.290 64.392 63.100 0.003 0.000 0.783 216 P CB -0.048 31.651 31.700 -0.001 0.000 0.771 217 S N -1.336 114.387 115.700 0.039 0.000 2.577 217 S HA 0.188 4.648 4.470 -0.018 0.000 0.219 217 S C 0.562 175.238 174.600 0.127 0.000 0.962 217 S CA -0.053 58.202 58.200 0.091 0.000 0.921 217 S CB -0.292 62.978 63.200 0.117 0.000 0.789 217 S HN 0.081 nan 8.310 nan 0.000 0.497 218 L N 2.126 123.390 121.223 0.067 0.000 2.317 218 L HA 0.397 4.726 4.340 -0.018 0.000 0.281 218 L C 0.094 176.987 176.870 0.038 0.000 1.024 218 L CA -0.770 54.105 54.840 0.058 0.000 0.810 218 L CB 1.393 43.452 42.059 0.002 0.000 1.240 218 L HN -0.040 nan 8.230 nan 0.000 0.427 219 K N 1.844 122.281 120.400 0.062 0.000 2.469 219 K HA 0.208 4.517 4.320 -0.018 0.000 0.274 219 K C 0.148 176.763 176.600 0.025 0.000 0.983 219 K CA -0.346 55.977 56.287 0.061 0.000 0.974 219 K CB 0.559 33.140 32.500 0.134 0.000 0.913 219 K HN 0.676 nan 8.250 nan 0.000 0.493 220 A N 2.847 125.679 122.820 0.021 0.000 2.531 220 A HA -0.040 4.269 4.320 -0.018 0.000 0.236 220 A C 0.522 178.101 177.584 -0.009 0.000 1.062 220 A CA 0.136 52.171 52.037 -0.004 0.000 0.760 220 A CB -0.170 18.831 19.000 0.002 0.000 0.995 220 A HN 1.018 nan 8.150 nan 0.000 0.501 221 N N -0.127 118.538 118.700 -0.059 0.000 2.782 221 N HA -0.176 4.553 4.740 -0.018 0.000 0.251 221 N C 0.703 176.087 175.510 -0.209 0.000 1.101 221 N CA 0.827 53.816 53.050 -0.102 0.000 0.764 221 N CB -1.166 37.309 38.487 -0.021 0.000 1.122 221 N HN 1.059 nan 8.380 nan 0.000 0.561 222 G N -0.789 107.870 108.800 -0.234 0.000 2.516 222 G HA2 0.331 4.280 3.960 -0.018 0.000 0.276 222 G HA3 0.331 4.280 3.960 -0.018 0.000 0.276 222 G C -0.276 174.236 174.900 -0.647 0.000 1.390 222 G CA -0.096 44.765 45.100 -0.398 0.000 1.050 222 G HN 0.383 nan 8.290 nan 0.000 0.519 223 H N -1.187 117.645 119.070 -0.398 0.000 2.771 223 H HA 0.396 4.941 4.556 -0.018 0.000 0.361 223 H C -0.908 174.270 175.328 -0.249 0.000 1.108 223 H CA -0.327 55.550 56.048 -0.285 0.000 1.201 223 H CB 2.252 31.800 29.762 -0.357 0.000 1.681 223 H HN 0.163 nan 8.280 nan 0.000 0.534 224 I N 4.022 124.556 120.570 -0.059 0.000 2.406 224 I HA 0.220 4.379 4.170 -0.018 0.000 0.290 224 I C -0.612 175.431 176.117 -0.124 0.000 0.999 224 I CA -0.749 60.505 61.300 -0.076 0.000 1.124 224 I CB 1.475 39.509 38.000 0.056 0.000 1.289 224 I HN 0.288 nan 8.210 nan 0.000 0.441 225 I N 6.498 126.916 120.570 -0.254 0.000 2.382 225 I HA 0.236 4.395 4.170 -0.018 0.000 0.286 225 I C -0.339 175.699 176.117 -0.132 0.000 1.002 225 I CA -0.300 60.845 61.300 -0.258 0.000 1.135 225 I CB 1.532 39.271 38.000 -0.435 0.000 1.288 225 I HN 0.504 nan 8.210 nan 0.000 0.448 226 C N 8.156 127.364 119.300 -0.152 0.000 2.255 226 C HA 0.663 5.113 4.460 -0.018 0.000 0.326 226 C C 0.003 174.982 174.990 -0.018 0.000 1.258 226 C CA -0.552 58.445 59.018 -0.034 0.000 1.676 226 C CB -0.962 26.795 27.740 0.029 0.000 2.314 226 C HN 0.694 nan 8.230 nan 0.000 0.509 227 I N 6.838 127.423 120.570 0.024 0.000 2.371 227 I HA 0.405 4.565 4.170 -0.018 0.000 0.282 227 I C 0.056 176.188 176.117 0.025 0.000 1.031 227 I CA 0.201 61.514 61.300 0.023 0.000 1.180 227 I CB 0.548 38.569 38.000 0.036 0.000 1.336 227 I HN 0.662 nan 8.210 nan 0.000 0.467 228 Q N 3.544 123.358 119.800 0.024 0.000 2.456 228 Q HA 0.302 4.631 4.340 -0.018 0.000 0.284 228 Q C -0.428 175.585 176.000 0.021 0.000 1.061 228 Q CA -0.781 55.038 55.803 0.027 0.000 0.799 228 Q CB 3.067 31.832 28.738 0.045 0.000 1.445 228 Q HN 0.484 nan 8.270 nan 0.000 0.411 229 D N 0.378 120.785 120.400 0.012 0.000 2.271 229 D HA -0.008 4.621 4.640 -0.018 0.000 0.206 229 D C 1.114 177.468 176.300 0.089 0.000 0.967 229 D CA 0.516 54.529 54.000 0.022 0.000 0.867 229 D CB 0.213 40.992 40.800 -0.035 0.000 0.960 229 D HN 0.568 nan 8.370 nan 0.000 0.509 242 T N -1.188 113.316 114.554 -0.083 0.000 3.148 242 T HA 0.341 4.680 4.350 -0.018 0.000 0.253 242 T C 0.784 175.402 174.700 -0.136 0.000 1.134 242 T CA 0.184 62.228 62.100 -0.092 0.000 1.051 242 T CB -0.409 68.419 68.868 -0.067 0.000 0.959 242 T HN 0.322 nan 8.240 nan 0.000 0.525 243 I N 2.812 123.298 120.570 -0.140 0.000 2.441 243 I HA 0.265 4.425 4.170 -0.018 0.000 0.287 243 I C 0.196 176.179 176.117 -0.222 0.000 1.049 243 I CA -0.419 60.765 61.300 -0.193 0.000 1.381 243 I CB 0.934 38.852 38.000 -0.136 0.000 1.409 243 I HN 0.166 nan 8.210 nan 0.000 0.523 244 S N 6.807 122.289 115.700 -0.363 0.000 2.489 244 S HA 0.259 4.718 4.470 -0.018 0.000 0.277 244 S C -0.521 173.867 174.600 -0.353 0.000 1.230 244 S CA -0.297 57.673 58.200 -0.383 0.000 1.053 244 S CB 0.400 63.317 63.200 -0.471 0.000 0.955 244 S HN 0.403 nan 8.310 nan 0.000 0.488 245 Y N 4.587 124.622 120.300 -0.443 0.000 2.328 245 Y HA 0.369 4.908 4.550 -0.018 0.000 0.337 245 Y C -0.102 175.529 175.900 -0.447 0.000 1.008 245 Y CA -0.605 57.291 58.100 -0.339 0.000 1.129 245 Y CB 0.574 38.914 38.460 -0.201 0.000 1.185 245 Y HN 0.643 nan 8.280 nan 0.000 0.476 246 H N 5.032 123.659 119.070 -0.738 0.000 2.538 246 H HA 0.302 4.847 4.556 -0.018 0.000 0.353 246 H C -1.140 173.748 175.328 -0.734 0.000 1.109 246 H CA -0.878 54.835 56.048 -0.558 0.000 1.192 246 H CB 2.153 31.721 29.762 -0.324 0.000 1.555 246 H HN 0.702 nan 8.280 nan 0.000 0.518 247 E N 3.042 123.033 120.200 -0.349 0.000 2.165 247 E HA 0.285 4.624 4.350 -0.018 0.000 0.266 247 E C -0.673 175.878 176.600 -0.083 0.000 0.889 247 E CA -0.781 55.485 56.400 -0.223 0.000 0.756 247 E CB 1.067 30.714 29.700 -0.088 0.000 1.131 247 E HN 0.353 nan 8.360 nan 0.000 0.411 248 I N 2.904 123.440 120.570 -0.057 0.000 2.331 248 I HA 0.445 4.604 4.170 -0.018 0.000 0.292 248 I C -0.160 175.958 176.117 0.002 0.000 0.998 248 I CA -0.581 60.703 61.300 -0.027 0.000 1.267 248 I CB 1.015 38.999 38.000 -0.027 0.000 1.386 248 I HN 0.545 nan 8.210 nan 0.000 0.476 249 A N 6.129 128.960 122.820 0.018 0.000 3.007 249 A HA 0.329 4.639 4.320 -0.018 0.000 0.314 249 A C 0.535 178.150 177.584 0.051 0.000 1.153 249 A CA -0.397 51.671 52.037 0.051 0.000 0.780 249 A CB 0.425 19.480 19.000 0.091 0.000 1.258 249 A HN 0.627 nan 8.150 nan 0.000 0.460 250 L N 2.426 123.655 121.223 0.010 0.000 2.043 250 L HA -0.071 4.258 4.340 -0.018 0.000 0.212 250 L C 2.100 179.030 176.870 0.099 0.000 1.075 250 L CA 3.203 58.024 54.840 -0.031 0.000 0.752 250 L CB -0.504 41.441 42.059 -0.190 0.000 0.891 250 L HN 0.631 nan 8.230 nan 0.000 0.432 251 G N -1.403 107.536 108.800 0.231 0.000 2.443 251 G HA2 -0.183 3.766 3.960 -0.018 0.000 0.219 251 G HA3 -0.183 3.766 3.960 -0.018 0.000 0.219 251 G C 1.588 176.663 174.900 0.293 0.000 1.131 251 G CA 0.643 45.983 45.100 0.401 0.000 0.775 251 G HN 0.675 nan 8.290 nan 0.000 0.547 252 A N 0.409 123.335 122.820 0.177 0.000 2.076 252 A HA 0.025 4.334 4.320 -0.018 0.000 0.220 252 A C 2.233 179.880 177.584 0.105 0.000 1.160 252 A CA 1.351 53.465 52.037 0.129 0.000 0.653 252 A CB -0.295 18.862 19.000 0.261 0.000 0.801 252 A HN 0.385 nan 8.150 nan 0.000 0.455 253 L N -0.657 120.617 121.223 0.085 0.000 2.265 253 L HA -0.163 4.167 4.340 -0.018 0.000 0.215 253 L C 2.229 179.248 176.870 0.248 0.000 1.117 253 L CA 1.694 56.528 54.840 -0.009 0.000 0.782 253 L CB -0.656 41.129 42.059 -0.457 0.000 0.914 253 L HN 0.510 nan 8.230 nan 0.000 0.441 254 H N -0.712 118.599 119.070 0.402 0.000 2.387 254 H HA -0.096 4.449 4.556 -0.018 0.000 0.299 254 H C 1.481 176.871 175.328 0.103 0.000 1.090 254 H CA 1.654 57.913 56.048 0.351 0.000 1.332 254 H CB 0.114 29.992 29.762 0.193 0.000 1.386 254 H HN 0.445 nan 8.280 nan 0.000 0.516 255 D N -0.155 120.220 120.400 -0.042 0.000 2.183 255 D HA -0.056 4.573 4.640 -0.018 0.000 0.205 255 D C 1.356 177.455 176.300 -0.335 0.000 0.962 255 D CA 0.768 54.527 54.000 -0.402 0.000 0.849 255 D CB -0.080 40.111 40.800 -1.014 0.000 0.978 255 D HN 0.290 nan 8.370 nan 0.000 0.488 256 F N 0.523 120.565 119.950 0.153 0.000 2.727 256 F HA 0.308 4.825 4.527 -0.017 0.000 0.302 256 F C 1.594 177.449 175.800 0.092 0.000 1.107 256 F CA -0.655 57.405 58.000 0.100 0.000 1.277 256 F CB -0.220 38.817 39.000 0.061 0.000 1.079 256 F HN -0.250 nan 8.300 nan 0.000 0.594 257 G N 1.323 110.279 108.800 0.259 0.000 2.380 257 G HA2 0.372 4.321 3.960 -0.018 0.000 0.262 257 G HA3 0.372 4.321 3.960 -0.018 0.000 0.262 257 G C -0.462 174.604 174.900 0.278 0.000 1.243 257 G CA -0.328 44.866 45.100 0.158 0.000 0.865 257 G HN 0.170 nan 8.290 nan 0.000 0.513 258 D N 0.611 121.129 120.400 0.196 0.000 2.506 258 D HA 0.124 4.753 4.640 -0.018 0.000 0.272 258 D C 1.533 177.991 176.300 0.263 0.000 1.214 258 D CA -0.971 53.151 54.000 0.204 0.000 1.067 258 D CB 0.827 41.706 40.800 0.131 0.000 1.117 258 D HN 0.357 nan 8.370 nan 0.000 0.578 259 R N -0.938 119.681 120.500 0.198 0.000 2.096 259 R HA -0.203 4.127 4.340 -0.018 0.000 0.235 259 R C 1.749 178.162 176.300 0.189 0.000 1.127 259 R CA 1.550 57.769 56.100 0.198 0.000 0.968 259 R CB -0.087 30.283 30.300 0.116 0.000 0.861 259 R HN 0.374 nan 8.270 nan 0.000 0.440 260 Q N 0.631 120.509 119.800 0.131 0.000 2.119 260 Q HA -0.105 4.224 4.340 -0.018 0.000 0.201 260 Q C 1.623 177.673 176.000 0.083 0.000 0.972 260 Q CA 1.643 57.504 55.803 0.097 0.000 0.847 260 Q CB -0.116 28.663 28.738 0.069 0.000 0.903 260 Q HN 0.392 nan 8.270 nan 0.000 0.433 261 D N -0.770 119.668 120.400 0.063 0.000 2.123 261 D HA -0.170 4.459 4.640 -0.018 0.000 0.196 261 D C 1.520 177.754 176.300 -0.108 0.000 0.992 261 D CA 0.938 54.913 54.000 -0.041 0.000 0.833 261 D CB -0.285 40.455 40.800 -0.100 0.000 0.954 261 D HN 0.336 nan 8.370 nan 0.000 0.455 262 W N 1.530 122.846 121.300 0.026 0.000 2.379 262 W HA -0.103 4.548 4.660 -0.016 0.000 0.307 262 W C 2.770 179.303 176.519 0.022 0.000 1.200 262 W CA 0.647 58.001 57.345 0.015 0.000 1.297 262 W CB -0.398 29.067 29.460 0.007 0.000 1.140 262 W HN 0.028 nan 8.180 nan 0.000 0.507 263 Q N -0.009 119.935 119.800 0.240 0.000 2.112 263 Q HA -0.237 4.092 4.340 -0.018 0.000 0.206 263 Q C 2.034 178.090 176.000 0.094 0.000 0.987 263 Q CA 1.998 57.889 55.803 0.148 0.000 0.858 263 Q CB -0.583 28.221 28.738 0.111 0.000 0.905 263 Q HN 0.406 nan 8.270 nan 0.000 0.420 264 I N 0.043 120.654 120.570 0.068 0.000 2.202 264 I HA -0.185 3.974 4.170 -0.018 0.000 0.242 264 I C 1.301 177.435 176.117 0.028 0.000 1.091 264 I CA 0.017 61.345 61.300 0.045 0.000 1.368 264 I CB -0.110 37.916 38.000 0.044 0.000 1.058 264 I HN 0.179 nan 8.210 nan 0.000 0.410 268 Q N 0.779 120.489 119.800 -0.151 0.000 2.079 268 Q HA -0.054 4.275 4.340 -0.018 0.000 0.200 268 Q C 1.962 177.723 176.000 -0.398 0.000 0.974 268 Q CA 1.611 57.202 55.803 -0.353 0.000 0.840 268 Q CB -0.128 28.305 28.738 -0.509 0.000 0.898 268 Q HN 0.427 nan 8.270 nan 0.000 0.430 269 G N 1.133 109.781 108.800 -0.255 0.000 2.440 269 G HA2 -0.289 3.661 3.960 -0.018 0.000 0.218 269 G HA3 -0.289 3.661 3.960 -0.018 0.000 0.218 269 G C 1.057 175.880 174.900 -0.129 0.000 1.154 269 G CA 0.859 45.853 45.100 -0.177 0.000 0.767 269 G HN 0.323 nan 8.290 nan 0.000 0.552 270 E N 0.523 120.670 120.200 -0.088 0.000 2.085 270 E HA -0.084 4.255 4.350 -0.018 0.000 0.194 270 E C 2.911 179.456 176.600 -0.092 0.000 0.994 270 E CA 0.883 57.246 56.400 -0.062 0.000 0.801 270 E CB -0.206 29.475 29.700 -0.033 0.000 0.743 270 E HN 0.423 nan 8.360 nan 0.000 0.453 271 A N 0.943 123.681 122.820 -0.136 0.000 1.902 271 A HA -0.149 4.160 4.320 -0.018 0.000 0.217 271 A C 2.175 179.662 177.584 -0.163 0.000 1.181 271 A CA 1.052 53.001 52.037 -0.146 0.000 0.623 271 A CB -0.550 18.339 19.000 -0.184 0.000 0.818 271 A HN 0.126 nan 8.150 nan 0.000 0.443 272 L N -0.627 120.465 121.223 -0.219 0.000 2.056 272 L HA -0.138 4.191 4.340 -0.018 0.000 0.207 272 L C 2.511 179.313 176.870 -0.115 0.000 1.078 272 L CA 0.838 55.562 54.840 -0.193 0.000 0.749 272 L CB -0.525 41.387 42.059 -0.246 0.000 0.901 272 L HN 0.361 nan 8.230 nan 0.000 0.433 273 L N -0.719 120.447 121.223 -0.095 0.000 2.043 273 L HA -0.245 4.085 4.340 -0.018 0.000 0.212 273 L C 2.621 179.457 176.870 -0.057 0.000 1.075 273 L CA 1.576 56.379 54.840 -0.061 0.000 0.752 273 L CB -0.983 41.050 42.059 -0.043 0.000 0.891 273 L HN 0.297 nan 8.230 nan 0.000 0.432 274 T N 0.283 114.799 114.554 -0.063 0.000 2.708 274 T HA -0.166 4.174 4.350 -0.018 0.000 0.266 274 T C 1.981 176.650 174.700 -0.052 0.000 1.037 274 T CA 1.238 63.306 62.100 -0.054 0.000 1.146 274 T CB -0.275 68.561 68.868 -0.053 0.000 0.865 274 T HN 0.198 nan 8.240 nan 0.000 0.435 275 L N 0.251 121.437 121.223 -0.062 0.000 2.042 275 L HA -0.098 4.232 4.340 -0.018 0.000 0.210 275 L C 2.460 179.304 176.870 -0.044 0.000 1.076 275 L CA 1.324 56.131 54.840 -0.054 0.000 0.749 275 L CB -0.643 41.378 42.059 -0.065 0.000 0.893 275 L HN 0.283 nan 8.230 nan 0.000 0.432 276 I N -0.182 120.361 120.570 -0.046 0.000 2.252 276 I HA -0.257 3.902 4.170 -0.018 0.000 0.245 276 I C 2.768 178.866 176.117 -0.032 0.000 1.102 276 I CA 1.165 62.443 61.300 -0.036 0.000 1.385 276 I CB -0.459 37.520 38.000 -0.034 0.000 1.064 276 I HN 0.187 nan 8.210 nan 0.000 0.414 277 A N -0.004 122.793 122.820 -0.037 0.000 2.015 277 A HA -0.212 4.097 4.320 -0.018 0.000 0.219 277 A C 2.164 179.729 177.584 -0.032 0.000 1.163 277 A CA 1.329 53.343 52.037 -0.037 0.000 0.646 277 A CB -0.482 18.492 19.000 -0.044 0.000 0.806 277 A HN 0.500 nan 8.150 nan 0.000 0.448 278 Q N -1.656 118.126 119.800 -0.031 0.000 2.444 278 Q HA 0.235 4.564 4.340 -0.018 0.000 0.206 278 Q C 1.086 177.073 176.000 -0.022 0.000 0.948 278 Q CA 0.371 56.158 55.803 -0.026 0.000 0.946 278 Q CB 0.081 28.803 28.738 -0.027 0.000 1.027 278 Q HN 0.865 nan 8.270 nan 0.000 0.513 279 G N 1.277 110.064 108.800 -0.021 0.000 2.136 279 G HA2 -0.277 3.673 3.960 -0.018 0.000 0.242 279 G HA3 -0.277 3.673 3.960 -0.018 0.000 0.242 279 G C 0.001 174.892 174.900 -0.015 0.000 0.989 279 G CA 0.194 45.285 45.100 -0.016 0.000 0.682 279 G HN 0.208 nan 8.290 nan 0.000 0.522 283 I N -1.458 119.124 120.570 0.019 0.000 2.769 283 I HA 0.860 5.020 4.170 -0.018 0.000 0.298 283 I C -0.598 175.542 176.117 0.039 0.000 1.128 283 I CA -1.016 60.300 61.300 0.026 0.000 1.031 283 I CB 1.913 39.921 38.000 0.012 0.000 1.235 283 I HN 0.586 nan 8.210 nan 0.000 0.423 284 A N 3.862 126.715 122.820 0.056 0.000 2.462 284 A HA 0.655 4.964 4.320 -0.018 0.000 0.243 284 A C 0.685 178.298 177.584 0.049 0.000 1.076 284 A CA 0.117 52.189 52.037 0.059 0.000 0.773 284 A CB 0.180 19.229 19.000 0.082 0.000 1.010 284 A HN 1.274 nan 8.150 nan 0.000 0.493 285 A N 4.336 127.181 122.820 0.041 0.000 2.540 285 A HA 0.475 4.784 4.320 -0.018 0.000 0.239 285 A C -1.572 176.042 177.584 0.050 0.000 1.061 285 A CA -0.644 51.415 52.037 0.036 0.000 0.758 285 A CB -0.616 18.399 19.000 0.025 0.000 0.991 285 A HN 0.738 nan 8.150 nan 0.000 0.502 286 P HA 0.200 nan 4.420 nan 0.000 0.274 286 P C -0.909 176.433 177.300 0.071 0.000 1.237 286 P CA -0.418 62.728 63.100 0.078 0.000 0.793 286 P CB 0.596 32.344 31.700 0.081 0.000 0.977 287 D N 1.310 121.774 120.400 0.107 0.000 2.351 287 D HA 0.290 4.919 4.640 -0.018 0.000 0.251 287 D C 0.170 176.505 176.300 0.058 0.000 1.137 287 D CA 0.306 54.338 54.000 0.053 0.000 0.879 287 D CB 0.465 41.338 40.800 0.122 0.000 1.181 287 D HN 0.243 nan 8.370 nan 0.000 0.448 288 I N 2.983 123.506 120.570 -0.078 0.000 2.362 288 I HA 0.288 4.447 4.170 -0.018 0.000 0.289 288 I C -0.401 175.604 176.117 -0.187 0.000 0.994 288 I CA -0.667 60.616 61.300 -0.028 0.000 1.158 288 I CB 0.782 38.766 38.000 -0.028 0.000 1.315 288 I HN 0.070 nan 8.210 nan 0.000 0.451 289 F N 4.319 124.224 119.950 -0.075 0.000 2.507 289 F HA 0.553 5.069 4.527 -0.018 0.000 0.327 289 F C 0.708 176.487 175.800 -0.036 0.000 1.068 289 F CA -0.790 57.160 58.000 -0.084 0.000 0.965 289 F CB 1.206 40.128 39.000 -0.130 0.000 1.192 289 F HN 0.261 nan 8.300 nan 0.000 0.476 290 R N 1.217 121.813 120.500 0.159 0.000 2.594 290 R HA 0.072 4.402 4.340 -0.018 0.000 0.272 290 R C 1.014 177.423 176.300 0.181 0.000 1.074 290 R CA -0.202 55.990 56.100 0.153 0.000 1.105 290 R CB 0.279 30.653 30.300 0.124 0.000 1.008 290 R HN 0.742 nan 8.270 nan 0.000 0.472 291 F N 2.401 122.385 119.950 0.058 0.000 2.147 291 F HA -0.268 4.248 4.527 -0.018 0.000 0.301 291 F C 1.449 177.364 175.800 0.191 0.000 1.084 291 F CA 1.958 60.009 58.000 0.084 0.000 1.268 291 F CB 0.162 39.225 39.000 0.106 0.000 1.009 291 F HN 0.597 nan 8.300 nan 0.000 0.486 292 E N 0.075 120.452 120.200 0.296 0.000 2.265 292 E HA -0.133 4.207 4.350 -0.018 0.000 0.196 292 E C 0.854 177.545 176.600 0.152 0.000 0.996 292 E CA 0.825 57.386 56.400 0.268 0.000 0.832 292 E CB -0.126 29.707 29.700 0.221 0.000 0.756 292 E HN 0.594 nan 8.360 nan 0.000 0.491 296 E N 2.128 122.152 120.200 -0.294 0.000 2.106 296 E HA -0.066 4.273 4.350 -0.018 0.000 0.192 296 E C 2.198 178.448 176.600 -0.583 0.000 0.984 296 E CA 1.647 57.889 56.400 -0.263 0.000 0.806 296 E CB 0.109 29.759 29.700 -0.083 0.000 0.750 296 E HN 0.517 nan 8.360 nan 0.000 0.458 297 A N 0.996 123.256 122.820 -0.932 0.000 1.902 297 A HA -0.150 4.159 4.320 -0.018 0.000 0.217 297 A C 2.163 179.392 177.584 -0.591 0.000 1.181 297 A CA 0.986 52.243 52.037 -1.300 0.000 0.623 297 A CB -0.583 17.795 19.000 -1.037 0.000 0.818 297 A HN 0.135 nan 8.150 nan 0.000 0.443 298 L N -0.478 120.489 121.223 -0.427 0.000 2.046 298 L HA -0.200 4.129 4.340 -0.018 0.000 0.208 298 L C 2.184 178.920 176.870 -0.223 0.000 1.077 298 L CA 1.473 56.185 54.840 -0.213 0.000 0.747 298 L CB -0.609 41.367 42.059 -0.139 0.000 0.896 298 L HN 0.336 nan 8.230 nan 0.000 0.432 299 D N -1.080 119.183 120.400 -0.229 0.000 2.104 299 D HA -0.250 4.379 4.640 -0.018 0.000 0.194 299 D C 1.964 178.148 176.300 -0.193 0.000 0.994 299 D CA 1.596 55.477 54.000 -0.198 0.000 0.830 299 D CB -0.225 40.494 40.800 -0.136 0.000 0.959 299 D HN 0.414 nan 8.370 nan 0.000 0.452 300 H N 0.313 119.230 119.070 -0.256 0.000 2.319 300 H HA -0.096 4.450 4.556 -0.018 0.000 0.299 300 H C 2.162 177.407 175.328 -0.138 0.000 1.092 300 H CA 2.253 58.211 56.048 -0.150 0.000 1.302 300 H CB -0.114 29.588 29.762 -0.101 0.000 1.373 300 H HN -0.034 nan 8.280 nan 0.000 0.497 301 S N -0.615 115.031 115.700 -0.089 0.000 2.356 301 S HA -0.225 4.235 4.470 -0.018 0.000 0.223 301 S C 2.198 176.643 174.600 -0.259 0.000 1.032 301 S CA 1.726 59.900 58.200 -0.042 0.000 1.005 301 S CB -0.373 62.913 63.200 0.143 0.000 0.867 301 S HN 0.698 nan 8.310 nan 0.000 0.449 302 E N -0.568 119.221 120.200 -0.686 0.000 2.072 302 E HA -0.129 4.210 4.350 -0.018 0.000 0.190 302 E C 2.229 178.440 176.600 -0.649 0.000 0.982 302 E CA 0.954 56.586 56.400 -1.279 0.000 0.803 302 E CB -0.099 28.652 29.700 -1.582 0.000 0.755 302 E HN 0.462 nan 8.360 nan 0.000 0.453 303 Q N -0.281 119.259 119.800 -0.434 0.000 2.083 303 Q HA -0.083 4.246 4.340 -0.018 0.000 0.198 303 Q C 2.381 178.243 176.000 -0.229 0.000 0.969 303 Q CA 1.937 57.571 55.803 -0.282 0.000 0.838 303 Q CB -0.401 28.209 28.738 -0.213 0.000 0.900 303 Q HN 0.442 nan 8.270 nan 0.000 0.436 304 T N -2.125 112.255 114.554 -0.290 0.000 3.067 304 T HA 0.048 4.387 4.350 -0.018 0.000 0.257 304 T C 0.714 175.335 174.700 -0.132 0.000 1.105 304 T CA 0.106 62.055 62.100 -0.252 0.000 1.104 304 T CB 0.217 68.808 68.868 -0.463 0.000 0.925 304 T HN 0.021 nan 8.240 nan 0.000 0.498 305 K N 0.552 120.894 120.400 -0.097 0.000 3.185 305 K HA -0.147 4.162 4.320 -0.018 0.000 0.298 305 K C -0.053 176.582 176.600 0.060 0.000 1.178 305 K CA 0.438 56.746 56.287 0.036 0.000 0.882 305 K CB -2.568 29.972 32.500 0.068 0.000 1.218 305 K HN 0.552 nan 8.250 nan 0.000 0.454 306 L N 0.923 122.158 121.223 0.019 0.000 2.371 306 L HA 0.193 4.523 4.340 -0.018 0.000 0.272 306 L C 0.879 177.838 176.870 0.148 0.000 1.124 306 L CA -0.837 54.056 54.840 0.089 0.000 0.816 306 L CB 0.564 42.692 42.059 0.114 0.000 1.129 306 L HN -0.136 nan 8.230 nan 0.000 0.448 307 K N 1.864 122.349 120.400 0.141 0.000 2.447 307 K HA 0.141 4.450 4.320 -0.018 0.000 0.281 307 K C -0.739 175.972 176.600 0.185 0.000 1.031 307 K CA 0.389 56.763 56.287 0.145 0.000 1.019 307 K CB 0.395 32.955 32.500 0.101 0.000 0.918 307 K HN 0.556 nan 8.250 nan 0.000 0.476 308 T N 3.175 117.847 114.554 0.197 0.000 2.861 308 T HA 0.574 4.913 4.350 -0.018 0.000 0.287 308 T C -1.162 173.631 174.700 0.155 0.000 1.003 308 T CA -0.746 61.486 62.100 0.220 0.000 0.977 308 T CB 1.551 70.564 68.868 0.242 0.000 0.996 308 T HN 0.285 nan 8.240 nan 0.000 0.448 309 V N 3.439 123.446 119.914 0.156 0.000 2.962 309 V HA 0.553 4.662 4.120 -0.018 0.000 0.313 309 V C -1.171 174.995 176.094 0.121 0.000 1.099 309 V CA -0.995 61.373 62.300 0.114 0.000 0.971 309 V CB 2.239 34.122 31.823 0.099 0.000 1.028 309 V HN 0.637 nan 8.190 nan 0.000 0.430 310 L N 2.309 123.579 121.223 0.079 0.000 2.334 310 L HA 0.634 4.963 4.340 -0.018 0.000 0.275 310 L C 0.184 177.122 176.870 0.113 0.000 1.036 310 L CA 0.048 54.946 54.840 0.097 0.000 0.807 310 L CB 1.378 43.469 42.059 0.053 0.000 1.231 310 L HN 0.734 nan 8.230 nan 0.000 0.438 311 T N 2.130 116.755 114.554 0.117 0.000 2.885 311 T HA 0.475 4.814 4.350 -0.018 0.000 0.285 311 T C 0.690 175.441 174.700 0.085 0.000 1.019 311 T CA -0.518 61.633 62.100 0.085 0.000 1.010 311 T CB 0.952 69.860 68.868 0.067 0.000 1.022 311 T HN 0.379 nan 8.240 nan 0.000 0.466 312 L N 3.434 124.661 121.223 0.007 0.000 2.607 312 L HA 0.336 4.665 4.340 -0.018 0.000 0.228 312 L C 0.832 177.678 176.870 -0.040 0.000 1.123 312 L CA 0.430 55.237 54.840 -0.054 0.000 0.890 312 L CB -0.410 41.530 42.059 -0.199 0.000 1.103 312 L HN 0.608 nan 8.230 nan 0.000 0.468 313 N N 1.238 119.936 118.700 -0.004 0.000 3.025 313 N HA 0.198 4.927 4.740 -0.018 0.000 0.315 313 N C -0.041 175.481 175.510 0.020 0.000 1.511 313 N CA 0.150 53.205 53.050 0.008 0.000 1.097 313 N CB 1.247 39.755 38.487 0.035 0.000 1.395 313 N HN 0.394 nan 8.380 nan 0.000 0.511 314 E N 0.000 120.213 120.200 0.021 0.000 2.725 314 E HA 0.000 4.339 4.350 -0.018 0.000 0.291 314 E CA 0.000 56.413 56.400 0.022 0.000 0.976 314 E CB 0.000 29.714 29.700 0.023 0.000 0.812 314 E HN 0.000 nan 8.360 nan 0.000 0.440