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 2pvj_1_A DATA FIRST_RESID 6 DATA SEQUENCE MSKARVYADV NVLRPKEYWD YEALTVQWGE QDDYEVVRKV GRGKYSEVFE DATA SEQUENCE GINVNNNEKC IIKILKPVKK KKIKREIKIL QNLXGGPNIV KLLDIVRDQH DATA SEQUENCE SKTPSLIFEY VNNTDFKVLY PTLTDYDIRY YIYELLKALD YCHSQGIMHR DATA SEQUENCE DVKPHNVMID HELRKLRLID WGLAEFYHPG KEYNVRVASR YFKGPELLVD DATA SEQUENCE LQDYDYSLDM WSLGCMFAGM IFRKEPFFYG HDNHDQLVKI AKVLGTDGLN DATA SEQUENCE AYLNKYRIEL DPQLEALVGR HSRKPWLKFM NADNQHLVSP EAIDFLDKLL DATA SEQUENCE RYDHQERLTA LEAMTHPYFQ QVRAAEN 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 6 M HA 0.000 nan 4.480 nan 0.000 0.227 6 M C 0.000 176.416 176.300 0.194 0.000 1.140 6 M CA 0.000 55.376 55.300 0.127 0.000 0.988 6 M CB 0.000 32.648 32.600 0.079 0.000 1.302 7 S N 3.059 118.885 115.700 0.211 0.000 2.532 7 S HA 0.935 5.443 4.470 0.063 0.000 0.301 7 S C -0.904 173.834 174.600 0.231 0.000 1.083 7 S CA -0.463 57.904 58.200 0.277 0.000 1.025 7 S CB 1.783 65.188 63.200 0.341 0.000 1.056 7 S HN 0.697 nan 8.310 nan 0.000 0.494 8 K N 1.688 122.231 120.400 0.238 0.000 2.508 8 K HA 0.795 5.153 4.320 0.063 0.000 0.260 8 K C -0.764 175.948 176.600 0.187 0.000 0.949 8 K CA -1.067 55.370 56.287 0.250 0.000 0.834 8 K CB 1.376 34.006 32.500 0.216 0.000 1.365 8 K HN 0.586 nan 8.250 nan 0.000 0.437 9 A N 1.735 124.618 122.820 0.105 0.000 2.498 9 A HA 0.144 4.502 4.320 0.063 0.000 0.239 9 A C 0.431 178.058 177.584 0.072 0.000 1.068 9 A CA -0.261 51.757 52.037 -0.031 0.000 0.766 9 A CB 0.050 18.848 19.000 -0.335 0.000 1.003 9 A HN 0.856 nan 8.150 nan 0.000 0.497 10 R N 0.240 120.775 120.500 0.059 0.000 2.275 10 R HA 0.138 4.516 4.340 0.063 0.000 0.199 10 R C 0.162 176.457 176.300 -0.009 0.000 0.989 10 R CA 1.011 57.134 56.100 0.038 0.000 1.016 10 R CB -0.146 30.173 30.300 0.031 0.000 0.918 10 R HN 0.717 nan 8.270 nan 0.000 0.473 11 V N -4.956 114.939 119.914 -0.031 0.000 3.078 11 V HA 0.320 4.478 4.120 0.063 0.000 0.311 11 V C -0.658 175.407 176.094 -0.048 0.000 1.138 11 V CA -1.359 60.817 62.300 -0.207 0.000 1.007 11 V CB 1.412 32.920 31.823 -0.524 0.000 1.045 11 V HN 0.342 nan 8.190 nan 0.000 0.432 12 Y N 0.155 120.493 120.300 0.063 0.000 3.978 12 Y HA -0.292 4.296 4.550 0.063 0.000 0.219 12 Y C 1.739 177.821 175.900 0.303 0.000 1.153 12 Y CA 0.852 59.006 58.100 0.091 0.000 1.718 12 Y CB -2.161 36.208 38.460 -0.152 0.000 1.541 12 Y HN 1.075 nan 8.280 nan 0.000 0.640 13 A N 0.350 123.400 122.820 0.383 0.000 1.933 13 A HA -0.167 4.191 4.320 0.063 0.000 0.218 13 A C 1.849 179.658 177.584 0.374 0.000 1.175 13 A CA 1.826 54.131 52.037 0.448 0.000 0.628 13 A CB -0.330 18.857 19.000 0.311 0.000 0.814 13 A HN 0.516 nan 8.150 nan 0.000 0.444 14 D N -0.904 119.650 120.400 0.258 0.000 2.388 14 D HA 0.160 4.838 4.640 0.063 0.000 0.221 14 D C 1.101 177.502 176.300 0.167 0.000 1.133 14 D CA 0.229 54.335 54.000 0.178 0.000 0.831 14 D CB -0.536 40.339 40.800 0.126 0.000 0.962 14 D HN 0.128 nan 8.370 nan 0.000 0.502 15 V N 1.000 121.044 119.914 0.216 0.000 2.287 15 V HA -0.263 3.895 4.120 0.063 0.000 0.248 15 V C 1.969 178.154 176.094 0.151 0.000 1.053 15 V CA 1.780 64.174 62.300 0.156 0.000 1.027 15 V CB -0.493 31.423 31.823 0.154 0.000 0.646 15 V HN 0.357 nan 8.190 nan 0.000 0.447 16 N N -0.346 118.460 118.700 0.178 0.000 2.446 16 N HA -0.024 4.754 4.740 0.063 0.000 0.179 16 N C 1.623 177.181 175.510 0.079 0.000 1.054 16 N CA 0.745 53.906 53.050 0.186 0.000 0.905 16 N CB 0.309 38.798 38.487 0.002 0.000 0.973 16 N HN 0.367 nan 8.380 nan 0.000 0.448 17 V N 1.226 121.180 119.914 0.066 0.000 2.453 17 V HA -0.085 4.073 4.120 0.063 0.000 0.247 17 V C 2.212 178.375 176.094 0.115 0.000 1.048 17 V CA 1.086 63.415 62.300 0.048 0.000 1.049 17 V CB -0.238 31.612 31.823 0.044 0.000 0.672 17 V HN 0.212 nan 8.190 nan 0.000 0.457 18 L N -1.022 120.274 121.223 0.122 0.000 2.341 18 L HA 0.068 4.446 4.340 0.063 0.000 0.214 18 L C 1.360 178.312 176.870 0.136 0.000 1.115 18 L CA 0.555 55.462 54.840 0.111 0.000 0.820 18 L CB -0.183 41.922 42.059 0.077 0.000 0.944 18 L HN 0.214 nan 8.230 nan 0.000 0.452 19 R N 0.748 121.364 120.500 0.193 0.000 2.560 19 R HA 0.252 4.630 4.340 0.063 0.000 0.270 19 R C -2.124 174.376 176.300 0.334 0.000 1.074 19 R CA -1.700 54.512 56.100 0.187 0.000 1.140 19 R CB 0.145 30.493 30.300 0.079 0.000 1.073 19 R HN -0.101 nan 8.270 nan 0.000 0.527 20 P HA 0.025 nan 4.420 nan 0.000 0.277 20 P C -0.421 176.666 177.300 -0.356 0.000 1.271 20 P CA -0.317 62.801 63.100 0.031 0.000 0.795 20 P CB 0.631 32.315 31.700 -0.025 0.000 1.101 21 K N 0.569 120.615 120.400 -0.589 0.000 2.209 21 K HA -0.148 4.210 4.320 0.063 0.000 0.204 21 K C 1.173 177.230 176.600 -0.906 0.000 1.048 21 K CA 1.333 56.822 56.287 -1.331 0.000 0.940 21 K CB -0.429 31.608 32.500 -0.771 0.000 0.729 21 K HN 0.268 nan 8.250 nan 0.000 0.451 22 E N 0.441 120.368 120.200 -0.455 0.000 2.333 22 E HA -0.218 4.170 4.350 0.063 0.000 0.198 22 E C 1.591 178.064 176.600 -0.212 0.000 1.007 22 E CA 1.010 57.249 56.400 -0.268 0.000 0.845 22 E CB -0.498 29.125 29.700 -0.129 0.000 0.766 22 E HN 0.559 nan 8.360 nan 0.000 0.507 23 Y N 1.058 121.121 120.300 -0.394 0.000 2.230 23 Y HA -0.055 4.533 4.550 0.063 0.000 0.294 23 Y C 1.994 177.800 175.900 -0.155 0.000 1.120 23 Y CA 1.372 59.370 58.100 -0.169 0.000 1.129 23 Y CB -0.124 38.333 38.460 -0.004 0.000 1.040 23 Y HN 0.121 nan 8.280 nan 0.000 0.519 24 W N -0.897 120.288 121.300 -0.192 0.000 3.177 24 W HA 0.241 4.939 4.660 0.062 0.000 0.309 24 W C -0.079 176.069 176.519 -0.620 0.000 1.224 24 W CA 0.268 57.145 57.345 -0.780 0.000 1.718 24 W CB -0.477 28.753 29.460 -0.383 0.000 1.078 24 W HN 0.083 nan 8.180 nan 0.000 0.618 25 D N 2.303 122.387 120.400 -0.526 0.000 2.688 25 D HA -0.036 4.642 4.640 0.063 0.000 0.228 25 D C 1.340 177.465 176.300 -0.293 0.000 1.116 25 D CA -0.492 53.286 54.000 -0.369 0.000 1.023 25 D CB -0.642 39.846 40.800 -0.519 0.000 1.100 25 D HN 0.262 nan 8.370 nan 0.000 0.487 26 Y N 0.142 120.335 120.300 -0.179 0.000 2.333 26 Y HA -0.040 4.548 4.550 0.063 0.000 0.290 26 Y C 1.520 177.396 175.900 -0.040 0.000 1.144 26 Y CA 0.885 58.939 58.100 -0.076 0.000 1.228 26 Y CB -0.515 37.979 38.460 0.058 0.000 0.985 26 Y HN 0.164 nan 8.280 nan 0.000 0.542 27 E N 0.707 120.715 120.200 -0.320 0.000 2.338 27 E HA -0.064 4.324 4.350 0.063 0.000 0.197 27 E C 2.099 178.651 176.600 -0.080 0.000 1.007 27 E CA 0.629 56.945 56.400 -0.140 0.000 0.849 27 E CB -0.114 29.440 29.700 -0.242 0.000 0.774 27 E HN 0.676 nan 8.360 nan 0.000 0.506 28 A N 0.902 123.653 122.820 -0.115 0.000 2.208 28 A HA 0.021 4.379 4.320 0.063 0.000 0.209 28 A C 0.982 178.526 177.584 -0.066 0.000 1.161 28 A CA -0.170 51.810 52.037 -0.095 0.000 0.782 28 A CB -0.120 18.798 19.000 -0.136 0.000 0.816 28 A HN 0.166 nan 8.150 nan 0.000 0.477 29 L N 0.854 122.051 121.223 -0.042 0.000 2.490 29 L HA 0.238 4.616 4.340 0.063 0.000 0.274 29 L C -0.275 176.568 176.870 -0.046 0.000 1.201 29 L CA 1.120 55.937 54.840 -0.040 0.000 0.869 29 L CB 0.494 42.546 42.059 -0.012 0.000 1.123 29 L HN 0.083 nan 8.230 nan 0.000 0.484 30 T N 5.048 119.562 114.554 -0.065 0.000 2.788 30 T HA 0.373 4.761 4.350 0.063 0.000 0.296 30 T C -0.314 174.302 174.700 -0.140 0.000 1.009 30 T CA -0.449 61.608 62.100 -0.071 0.000 0.949 30 T CB 0.785 69.625 68.868 -0.048 0.000 0.946 30 T HN 0.415 nan 8.240 nan 0.000 0.453 31 V N 5.135 124.916 119.914 -0.222 0.000 2.529 31 V HA 0.092 4.250 4.120 0.063 0.000 0.292 31 V C 0.354 176.120 176.094 -0.546 0.000 1.028 31 V CA -0.153 61.868 62.300 -0.466 0.000 1.074 31 V CB 0.521 31.875 31.823 -0.782 0.000 0.958 31 V HN 0.710 nan 8.190 nan 0.000 0.481 32 Q N 4.347 123.881 119.800 -0.442 0.000 2.398 32 Q HA 0.266 4.644 4.340 0.063 0.000 0.251 32 Q C -0.777 175.055 176.000 -0.280 0.000 0.999 32 Q CA -0.125 55.519 55.803 -0.266 0.000 0.874 32 Q CB 1.097 29.760 28.738 -0.126 0.000 1.215 32 Q HN 0.710 nan 8.270 nan 0.000 0.470 33 W N 1.488 122.794 121.300 0.010 0.000 2.238 33 W HA 0.469 5.167 4.660 0.064 0.000 0.321 33 W C 1.165 177.699 176.519 0.025 0.000 1.293 33 W CA -0.363 56.992 57.345 0.015 0.000 1.204 33 W CB 0.707 30.177 29.460 0.017 0.000 1.167 33 W HN 0.638 nan 8.180 nan 0.000 0.553 34 G N 0.944 109.913 108.800 0.282 0.000 2.574 34 G HA2 0.379 4.377 3.960 0.063 0.000 0.248 34 G HA3 0.379 4.377 3.960 0.063 0.000 0.248 34 G C -1.194 173.825 174.900 0.198 0.000 1.422 34 G CA -0.556 44.666 45.100 0.204 0.000 1.051 34 G HN 0.361 nan 8.290 nan 0.000 0.560 35 E N -0.770 119.526 120.200 0.159 0.000 2.113 35 E HA 0.272 4.660 4.350 0.063 0.000 0.273 35 E C 1.230 177.905 176.600 0.126 0.000 0.924 35 E CA -0.311 56.148 56.400 0.100 0.000 0.764 35 E CB 1.408 31.124 29.700 0.025 0.000 1.104 35 E HN 0.438 nan 8.360 nan 0.000 0.406 36 Q N 2.618 122.490 119.800 0.119 0.000 2.135 36 Q HA -0.163 4.215 4.340 0.063 0.000 0.204 36 Q C 0.384 176.436 176.000 0.085 0.000 0.981 36 Q CA 1.563 57.450 55.803 0.140 0.000 0.856 36 Q CB 0.158 28.940 28.738 0.073 0.000 0.902 36 Q HN 0.638 nan 8.270 nan 0.000 0.425 37 D N 0.682 121.089 120.400 0.012 0.000 2.384 37 D HA -0.111 4.567 4.640 0.063 0.000 0.222 37 D C 0.838 177.069 176.300 -0.114 0.000 0.976 37 D CA 0.741 54.720 54.000 -0.034 0.000 0.915 37 D CB -0.100 40.679 40.800 -0.034 0.000 0.896 37 D HN 0.227 nan 8.370 nan 0.000 0.523 38 D N -0.609 119.648 120.400 -0.239 0.000 2.317 38 D HA -0.060 4.618 4.640 0.063 0.000 0.211 38 D C 0.011 175.881 176.300 -0.717 0.000 0.966 38 D CA 0.566 54.243 54.000 -0.537 0.000 0.876 38 D CB 0.250 40.552 40.800 -0.829 0.000 0.927 38 D HN 0.301 nan 8.370 nan 0.000 0.519 39 Y N 0.486 120.790 120.300 0.006 0.000 2.409 39 Y HA 0.441 5.030 4.550 0.064 0.000 0.343 39 Y C 0.316 176.211 175.900 -0.007 0.000 0.973 39 Y CA -0.924 57.181 58.100 0.007 0.000 1.064 39 Y CB 1.691 40.161 38.460 0.018 0.000 1.207 39 Y HN -0.327 nan 8.280 nan 0.000 0.452 40 E N 1.424 121.703 120.200 0.131 0.000 2.293 40 E HA 0.513 4.901 4.350 0.063 0.000 0.270 40 E C -1.343 175.287 176.600 0.050 0.000 0.879 40 E CA -1.144 55.289 56.400 0.055 0.000 0.756 40 E CB 3.058 32.771 29.700 0.022 0.000 1.208 40 E HN 0.290 nan 8.360 nan 0.000 0.428 41 V N 2.637 122.548 119.914 -0.006 0.000 2.637 41 V HA -0.008 4.150 4.120 0.063 0.000 0.296 41 V C 0.846 176.970 176.094 0.050 0.000 1.046 41 V CA 0.219 62.516 62.300 -0.004 0.000 1.066 41 V CB 1.198 32.926 31.823 -0.158 0.000 0.968 41 V HN 0.626 nan 8.190 nan 0.000 0.483 42 V N 4.509 124.484 119.914 0.101 0.000 2.908 42 V HA 0.254 4.412 4.120 0.063 0.000 0.240 42 V C 0.507 176.673 176.094 0.121 0.000 1.117 42 V CA 0.862 63.214 62.300 0.086 0.000 1.133 42 V CB 0.110 31.969 31.823 0.059 0.000 0.857 42 V HN 1.051 nan 8.190 nan 0.000 0.478 43 R N -0.065 120.550 120.500 0.192 0.000 2.664 43 R HA 0.410 4.788 4.340 0.063 0.000 0.260 43 R C -1.018 175.445 176.300 0.272 0.000 1.062 43 R CA -0.771 55.451 56.100 0.204 0.000 0.902 43 R CB 1.358 31.736 30.300 0.129 0.000 1.258 43 R HN -0.006 nan 8.270 nan 0.000 0.465 44 K N 1.497 122.022 120.400 0.208 0.000 2.298 44 K HA 0.221 4.579 4.320 0.063 0.000 0.280 44 K C 0.503 177.059 176.600 -0.073 0.000 1.032 44 K CA -0.122 56.114 56.287 -0.086 0.000 0.958 44 K CB 1.324 33.703 32.500 -0.200 0.000 0.978 44 K HN 0.585 nan 8.250 nan 0.000 0.472 45 V N 0.189 120.030 119.914 -0.122 0.000 3.604 45 V HA 0.474 4.632 4.120 0.063 0.000 0.277 45 V C 0.449 176.503 176.094 -0.067 0.000 1.399 45 V CA 0.434 62.712 62.300 -0.037 0.000 1.034 45 V CB 0.298 32.144 31.823 0.039 0.000 0.824 45 V HN 0.786 nan 8.190 nan 0.000 0.439 46 G N 0.774 109.488 108.800 -0.143 0.000 2.506 46 G HA2 0.707 4.705 3.960 0.063 0.000 0.292 46 G HA3 0.707 4.705 3.960 0.063 0.000 0.292 46 G C -1.702 173.114 174.900 -0.140 0.000 1.425 46 G CA -0.483 44.558 45.100 -0.098 0.000 0.788 46 G HN 0.706 nan 8.290 nan 0.000 0.490 47 R N -1.291 119.163 120.500 -0.076 0.000 2.734 47 R HA 0.925 5.303 4.340 0.063 0.000 0.271 47 R C -0.082 176.196 176.300 -0.036 0.000 1.021 47 R CA -0.310 55.751 56.100 -0.065 0.000 0.893 47 R CB 1.156 31.416 30.300 -0.065 0.000 1.244 47 R HN 1.849 nan 8.270 nan 0.000 0.464 48 G N -0.093 108.691 108.800 -0.028 0.000 2.606 48 G HA2 0.315 4.313 3.960 0.063 0.000 0.300 48 G HA3 0.315 4.313 3.960 0.063 0.000 0.300 48 G C -0.784 174.068 174.900 -0.079 0.000 1.360 48 G CA -0.611 44.461 45.100 -0.047 0.000 0.783 48 G HN 0.636 nan 8.290 nan 0.000 0.484 49 K N -1.347 118.940 120.400 -0.189 0.000 2.365 49 K HA 0.052 4.410 4.320 0.063 0.000 0.199 49 K C 1.007 177.410 176.600 -0.328 0.000 1.045 49 K CA 1.342 57.447 56.287 -0.303 0.000 0.962 49 K CB -0.060 32.158 32.500 -0.470 0.000 0.759 49 K HN 0.389 nan 8.250 nan 0.000 0.469 50 Y N 1.411 121.716 120.300 0.007 0.000 2.503 50 Y HA 0.134 4.723 4.550 0.064 0.000 0.277 50 Y C 0.847 176.775 175.900 0.047 0.000 1.102 50 Y CA 0.072 58.188 58.100 0.025 0.000 1.261 50 Y CB 0.787 39.258 38.460 0.019 0.000 1.096 50 Y HN 0.217 nan 8.280 nan 0.000 0.546 51 S N -1.418 114.386 115.700 0.173 0.000 2.615 51 S HA 0.388 4.896 4.470 0.063 0.000 0.268 51 S C -1.386 173.272 174.600 0.097 0.000 1.146 51 S CA -1.251 57.040 58.200 0.151 0.000 0.818 51 S CB 2.001 65.312 63.200 0.184 0.000 1.111 51 S HN 0.081 nan 8.310 nan 0.000 0.465 52 E N 0.537 120.811 120.200 0.122 0.000 2.166 52 E HA 0.617 5.005 4.350 0.063 0.000 0.275 52 E C -1.127 175.477 176.600 0.005 0.000 0.941 52 E CA -0.961 55.452 56.400 0.022 0.000 0.784 52 E CB 2.080 31.846 29.700 0.111 0.000 1.115 52 E HN 0.476 nan 8.360 nan 0.000 0.399 53 V N 3.904 123.676 119.914 -0.237 0.000 2.459 53 V HA 0.480 4.638 4.120 0.063 0.000 0.295 53 V C -0.756 175.115 176.094 -0.371 0.000 1.029 53 V CA -0.686 61.545 62.300 -0.115 0.000 0.874 53 V CB 0.468 32.276 31.823 -0.026 0.000 0.985 53 V HN 0.495 nan 8.190 nan 0.000 0.438 54 F N 1.016 121.033 119.950 0.111 0.000 2.588 54 F HA 0.510 5.075 4.527 0.063 0.000 0.314 54 F C 0.204 176.092 175.800 0.146 0.000 1.069 54 F CA -0.969 57.099 58.000 0.113 0.000 0.931 54 F CB 1.670 40.727 39.000 0.095 0.000 1.260 54 F HN 0.491 nan 8.300 nan 0.000 0.465 55 E N 0.890 121.293 120.200 0.338 0.000 2.289 55 E HA 0.575 4.963 4.350 0.063 0.000 0.278 55 E C -0.304 176.430 176.600 0.224 0.000 1.032 55 E CA -0.211 56.369 56.400 0.301 0.000 0.854 55 E CB 1.020 30.870 29.700 0.250 0.000 1.046 55 E HN 0.854 nan 8.360 nan 0.000 0.409 56 G N 3.525 112.433 108.800 0.180 0.000 3.015 56 G HA2 0.635 4.633 3.960 0.063 0.000 0.281 56 G HA3 0.635 4.633 3.960 0.063 0.000 0.281 56 G C -1.369 173.586 174.900 0.092 0.000 1.386 56 G CA -0.716 44.466 45.100 0.137 0.000 0.959 56 G HN 0.608 nan 8.290 nan 0.000 0.522 57 I N -0.012 120.626 120.570 0.113 0.000 2.752 57 I HA 0.371 4.579 4.170 0.063 0.000 0.295 57 I C -1.401 174.800 176.117 0.140 0.000 1.219 57 I CA -1.044 60.310 61.300 0.090 0.000 1.030 57 I CB 2.356 40.374 38.000 0.029 0.000 1.259 57 I HN 0.444 nan 8.210 nan 0.000 0.423 58 N N 6.054 124.833 118.700 0.132 0.000 2.406 58 N HA 0.101 4.879 4.740 0.063 0.000 0.251 58 N C 0.949 176.437 175.510 -0.036 0.000 1.069 58 N CA -0.118 52.960 53.050 0.047 0.000 0.947 58 N CB 1.668 40.209 38.487 0.089 0.000 1.111 58 N HN 0.603 nan 8.380 nan 0.000 0.497 59 V N 2.133 121.992 119.914 -0.091 0.000 2.867 59 V HA -0.143 4.015 4.120 0.063 0.000 0.260 59 V C 1.280 177.333 176.094 -0.067 0.000 1.099 59 V CA 1.349 63.608 62.300 -0.068 0.000 1.122 59 V CB -0.588 31.190 31.823 -0.075 0.000 0.708 59 V HN 0.427 nan 8.190 nan 0.000 0.490 60 N N 2.773 121.417 118.700 -0.093 0.000 2.132 60 N HA -0.079 4.699 4.740 0.063 0.000 0.187 60 N C 1.468 176.956 175.510 -0.036 0.000 1.038 60 N CA 1.924 54.934 53.050 -0.068 0.000 0.846 60 N CB -0.531 37.904 38.487 -0.086 0.000 1.012 60 N HN 0.855 nan 8.380 nan 0.000 0.429 61 N N -0.865 117.821 118.700 -0.023 0.000 2.236 61 N HA 0.128 4.906 4.740 0.063 0.000 0.196 61 N C -0.554 174.959 175.510 0.005 0.000 1.114 61 N CA -0.100 52.948 53.050 -0.002 0.000 0.859 61 N CB 0.025 38.520 38.487 0.013 0.000 0.982 61 N HN -0.041 nan 8.380 nan 0.000 0.493 62 N N -0.376 118.324 118.700 0.000 0.000 2.741 62 N HA -0.197 4.581 4.740 0.063 0.000 0.251 62 N C -1.345 174.172 175.510 0.012 0.000 1.112 62 N CA 0.955 54.007 53.050 0.003 0.000 0.750 62 N CB -1.209 37.277 38.487 -0.002 0.000 1.119 62 N HN 0.615 nan 8.380 nan 0.000 0.561 63 E N 0.410 120.628 120.200 0.031 0.000 2.266 63 E HA 0.243 4.631 4.350 0.063 0.000 0.277 63 E C 0.042 176.670 176.600 0.047 0.000 1.018 63 E CA -0.605 55.821 56.400 0.042 0.000 0.840 63 E CB 1.077 30.816 29.700 0.065 0.000 1.082 63 E HN 0.127 nan 8.360 nan 0.000 0.395 64 K N 1.113 121.517 120.400 0.008 0.000 2.219 64 K HA 0.258 4.617 4.320 0.063 0.000 0.258 64 K C -0.095 176.564 176.600 0.099 0.000 1.008 64 K CA -0.251 56.005 56.287 -0.051 0.000 0.928 64 K CB 0.384 32.689 32.500 -0.325 0.000 0.983 64 K HN 0.644 nan 8.250 nan 0.000 0.484 65 C N -0.835 118.551 119.300 0.143 0.000 3.314 65 C HA 0.609 5.107 4.460 0.063 0.000 0.344 65 C C -1.407 173.768 174.990 0.309 0.000 1.461 65 C CA -1.195 57.966 59.018 0.237 0.000 1.249 65 C CB 0.558 28.392 27.740 0.156 0.000 1.632 65 C HN 0.580 nan 8.230 nan 0.000 0.452 66 I N 1.875 122.619 120.570 0.290 0.000 2.436 66 I HA 0.490 4.698 4.170 0.063 0.000 0.289 66 I C -0.502 175.773 176.117 0.263 0.000 1.010 66 I CA -0.675 60.810 61.300 0.308 0.000 1.098 66 I CB 1.518 39.693 38.000 0.293 0.000 1.266 66 I HN 0.656 nan 8.210 nan 0.000 0.434 67 I N 6.595 127.322 120.570 0.261 0.000 2.339 67 I HA 0.297 4.505 4.170 0.063 0.000 0.290 67 I C 0.118 176.430 176.117 0.326 0.000 0.994 67 I CA -0.618 60.812 61.300 0.218 0.000 1.191 67 I CB 1.036 39.134 38.000 0.164 0.000 1.343 67 I HN 0.292 nan 8.210 nan 0.000 0.458 68 K N 7.800 128.375 120.400 0.292 0.000 2.389 68 K HA 0.534 4.892 4.320 0.063 0.000 0.261 68 K C -0.730 176.021 176.600 0.251 0.000 1.014 68 K CA -0.529 55.939 56.287 0.301 0.000 0.920 68 K CB 1.861 34.566 32.500 0.340 0.000 1.149 68 K HN 0.538 nan 8.250 nan 0.000 0.444 69 I N 5.315 126.054 120.570 0.282 0.000 2.322 69 I HA 0.117 4.325 4.170 0.063 0.000 0.292 69 I C 0.267 176.501 176.117 0.195 0.000 1.060 69 I CA -0.521 60.910 61.300 0.218 0.000 1.309 69 I CB 0.259 38.402 38.000 0.239 0.000 1.415 69 I HN 0.347 nan 8.210 nan 0.000 0.492 70 L N 7.072 128.396 121.223 0.168 0.000 2.397 70 L HA 0.305 4.683 4.340 0.063 0.000 0.271 70 L C 0.528 177.482 176.870 0.139 0.000 1.148 70 L CA -0.514 54.423 54.840 0.162 0.000 0.825 70 L CB 0.249 42.403 42.059 0.158 0.000 1.117 70 L HN 0.557 nan 8.230 nan 0.000 0.456 71 K N 2.383 122.866 120.400 0.139 0.000 2.102 71 K HA 0.321 4.679 4.320 0.063 0.000 0.244 71 K C -2.225 174.441 176.600 0.110 0.000 1.021 71 K CA -1.669 54.684 56.287 0.109 0.000 0.913 71 K CB 0.105 32.660 32.500 0.093 0.000 1.062 71 K HN 0.310 nan 8.250 nan 0.000 0.485 72 P HA -0.144 nan 4.420 nan 0.000 0.257 72 P C -1.121 176.240 177.300 0.101 0.000 1.153 72 P CA 0.369 63.517 63.100 0.081 0.000 0.762 72 P CB 0.350 32.086 31.700 0.060 0.000 0.743 73 V N 4.335 124.310 119.914 0.103 0.000 2.925 73 V HA 0.372 4.530 4.120 0.063 0.000 0.311 73 V C -0.703 175.449 176.094 0.097 0.000 1.104 73 V CA -1.037 61.329 62.300 0.110 0.000 0.954 73 V CB 2.307 34.200 31.823 0.116 0.000 1.022 73 V HN 0.225 nan 8.190 nan 0.000 0.427 74 K N 3.550 124.005 120.400 0.091 0.000 2.295 74 K HA 0.192 4.550 4.320 0.063 0.000 0.270 74 K C 0.945 177.602 176.600 0.096 0.000 1.011 74 K CA -0.011 56.328 56.287 0.087 0.000 0.953 74 K CB 0.908 33.458 32.500 0.083 0.000 0.956 74 K HN 0.774 nan 8.250 nan 0.000 0.477 75 K N 2.757 123.215 120.400 0.097 0.000 2.074 75 K HA -0.246 4.112 4.320 0.063 0.000 0.209 75 K C 1.753 178.424 176.600 0.119 0.000 1.048 75 K CA 1.887 58.238 56.287 0.107 0.000 0.926 75 K CB 0.057 32.615 32.500 0.097 0.000 0.713 75 K HN 0.475 nan 8.250 nan 0.000 0.444 76 K N 0.980 121.458 120.400 0.130 0.000 2.032 76 K HA -0.218 4.140 4.320 0.063 0.000 0.209 76 K C 2.196 178.915 176.600 0.198 0.000 1.048 76 K CA 1.820 58.225 56.287 0.197 0.000 0.927 76 K CB -0.083 32.528 32.500 0.185 0.000 0.712 76 K HN 0.067 nan 8.250 nan 0.000 0.441 77 K N 0.755 121.225 120.400 0.117 0.000 2.026 77 K HA -0.122 4.236 4.320 0.063 0.000 0.208 77 K C 2.173 178.781 176.600 0.013 0.000 1.048 77 K CA 1.467 57.783 56.287 0.049 0.000 0.929 77 K CB -0.147 32.377 32.500 0.040 0.000 0.713 77 K HN 0.270 nan 8.250 nan 0.000 0.439 78 I N 0.918 121.517 120.570 0.048 0.000 2.394 78 I HA -0.254 3.954 4.170 0.063 0.000 0.251 78 I C 1.755 177.885 176.117 0.021 0.000 1.136 78 I CA 1.315 62.638 61.300 0.038 0.000 1.425 78 I CB 0.057 38.102 38.000 0.075 0.000 1.079 78 I HN 0.180 nan 8.210 nan 0.000 0.425 79 K N 0.214 120.649 120.400 0.059 0.000 2.097 79 K HA -0.213 4.145 4.320 0.063 0.000 0.205 79 K C 2.257 178.885 176.600 0.047 0.000 1.050 79 K CA 1.101 57.437 56.287 0.082 0.000 0.938 79 K CB -0.169 32.439 32.500 0.180 0.000 0.718 79 K HN 0.313 nan 8.250 nan 0.000 0.442 80 R N 1.464 121.899 120.500 -0.107 0.000 2.073 80 R HA -0.180 4.198 4.340 0.063 0.000 0.234 80 R C 2.188 178.370 176.300 -0.195 0.000 1.134 80 R CA 1.771 57.582 56.100 -0.482 0.000 0.952 80 R CB -0.017 29.820 30.300 -0.770 0.000 0.850 80 R HN 0.215 nan 8.270 nan 0.000 0.433 81 E N 0.327 120.463 120.200 -0.107 0.000 2.077 81 E HA -0.190 4.198 4.350 0.063 0.000 0.193 81 E C 1.970 178.564 176.600 -0.010 0.000 0.989 81 E CA 1.461 57.842 56.400 -0.031 0.000 0.800 81 E CB -0.084 29.621 29.700 0.008 0.000 0.746 81 E HN 0.410 nan 8.360 nan 0.000 0.452 82 I N 0.634 121.191 120.570 -0.023 0.000 2.179 82 I HA -0.243 3.965 4.170 0.063 0.000 0.242 82 I C 2.571 178.662 176.117 -0.044 0.000 1.088 82 I CA 1.110 62.384 61.300 -0.043 0.000 1.357 82 I CB -0.249 37.704 38.000 -0.078 0.000 1.051 82 I HN 0.060 nan 8.210 nan 0.000 0.409 83 K N 1.670 122.064 120.400 -0.008 0.000 2.057 83 K HA -0.120 4.238 4.320 0.063 0.000 0.207 83 K C 1.864 178.454 176.600 -0.016 0.000 1.049 83 K CA 1.637 57.940 56.287 0.027 0.000 0.931 83 K CB -0.373 32.223 32.500 0.160 0.000 0.714 83 K HN 0.257 nan 8.250 nan 0.000 0.440 84 I N 0.231 120.758 120.570 -0.071 0.000 2.226 84 I HA -0.273 3.935 4.170 0.063 0.000 0.245 84 I C 2.053 178.008 176.117 -0.270 0.000 1.100 84 I CA 1.031 62.190 61.300 -0.235 0.000 1.374 84 I CB -0.202 37.630 38.000 -0.280 0.000 1.057 84 I HN 0.124 nan 8.210 nan 0.000 0.413 85 L N 0.065 121.168 121.223 -0.200 0.000 2.046 85 L HA -0.257 4.121 4.340 0.063 0.000 0.208 85 L C 2.669 179.448 176.870 -0.153 0.000 1.077 85 L CA 1.515 56.227 54.840 -0.214 0.000 0.747 85 L CB -0.555 41.474 42.059 -0.049 0.000 0.896 85 L HN 0.323 nan 8.230 nan 0.000 0.432 86 Q N -0.500 119.239 119.800 -0.102 0.000 2.079 86 Q HA -0.157 4.221 4.340 0.063 0.000 0.200 86 Q C 1.959 177.934 176.000 -0.042 0.000 0.974 86 Q CA 1.247 57.011 55.803 -0.065 0.000 0.840 86 Q CB -0.173 28.534 28.738 -0.052 0.000 0.898 86 Q HN 0.482 nan 8.270 nan 0.000 0.430 87 N N 0.312 118.977 118.700 -0.059 0.000 2.223 87 N HA -0.041 4.737 4.740 0.063 0.000 0.185 87 N C 0.744 176.285 175.510 0.052 0.000 1.016 87 N CA 0.832 53.892 53.050 0.017 0.000 0.863 87 N CB -0.011 38.415 38.487 -0.100 0.000 0.983 87 N HN 0.145 nan 8.380 nan 0.000 0.429 91 G N 0.667 109.202 108.800 -0.442 0.000 2.569 91 G HA2 0.495 4.493 3.960 0.063 0.000 0.249 91 G HA3 0.495 4.493 3.960 0.063 0.000 0.249 91 G C -2.420 172.135 174.900 -0.575 0.000 1.216 91 G CA -0.906 43.567 45.100 -1.045 0.000 0.845 91 G HN 0.027 nan 8.290 nan 0.000 0.568 92 P HA 0.037 nan 4.420 nan 0.000 0.258 92 P C -0.015 177.189 177.300 -0.160 0.000 1.187 92 P CA 0.104 63.046 63.100 -0.263 0.000 0.767 92 P CB 0.286 31.850 31.700 -0.226 0.000 0.770 93 N N 0.963 119.602 118.700 -0.100 0.000 2.708 93 N HA -0.153 4.625 4.740 0.063 0.000 0.251 93 N C -0.394 175.126 175.510 0.017 0.000 1.123 93 N CA 0.917 53.943 53.050 -0.040 0.000 0.739 93 N CB -1.189 37.266 38.487 -0.054 0.000 1.113 93 N HN 0.368 nan 8.380 nan 0.000 0.561 94 I N 0.837 121.406 120.570 -0.001 0.000 2.325 94 I HA 0.190 4.398 4.170 0.063 0.000 0.291 94 I C 1.259 177.417 176.117 0.068 0.000 1.019 94 I CA -0.760 60.580 61.300 0.066 0.000 1.302 94 I CB 1.137 39.095 38.000 -0.070 0.000 1.401 94 I HN -0.175 nan 8.210 nan 0.000 0.485 95 V N 8.349 128.365 119.914 0.171 0.000 2.788 95 V HA -0.055 4.103 4.120 0.063 0.000 0.307 95 V C 0.614 176.800 176.094 0.154 0.000 1.069 95 V CA 0.125 62.516 62.300 0.152 0.000 1.173 95 V CB 0.300 32.212 31.823 0.147 0.000 0.925 95 V HN 0.689 nan 8.190 nan 0.000 0.492 96 K N 5.969 126.469 120.400 0.167 0.000 2.227 96 K HA 0.412 4.770 4.320 0.063 0.000 0.280 96 K C -0.695 176.031 176.600 0.210 0.000 1.041 96 K CA -0.617 55.752 56.287 0.137 0.000 0.905 96 K CB 1.446 33.997 32.500 0.084 0.000 1.068 96 K HN 0.533 nan 8.250 nan 0.000 0.470 97 L N 5.229 126.510 121.223 0.097 0.000 2.278 97 L HA 0.146 4.524 4.340 0.063 0.000 0.287 97 L C 0.309 177.106 176.870 -0.123 0.000 1.072 97 L CA 0.332 55.103 54.840 -0.114 0.000 0.819 97 L CB 0.338 42.307 42.059 -0.150 0.000 1.176 97 L HN 0.742 nan 8.230 nan 0.000 0.435 98 L N 3.000 124.124 121.223 -0.165 0.000 2.202 98 L HA 0.281 4.659 4.340 0.063 0.000 0.205 98 L C 0.346 177.159 176.870 -0.094 0.000 1.083 98 L CA 0.449 55.239 54.840 -0.084 0.000 0.790 98 L CB -0.070 41.964 42.059 -0.042 0.000 0.942 98 L HN 0.645 nan 8.230 nan 0.000 0.452 99 D N -1.599 118.679 120.400 -0.203 0.000 2.671 99 D HA 0.487 5.165 4.640 0.063 0.000 0.273 99 D C -1.455 174.734 176.300 -0.186 0.000 1.264 99 D CA -0.401 53.520 54.000 -0.131 0.000 0.788 99 D CB 2.602 43.390 40.800 -0.019 0.000 1.324 99 D HN -0.187 nan 8.370 nan 0.000 0.424 100 I N 1.463 121.988 120.570 -0.074 0.000 2.500 100 I HA 0.415 4.623 4.170 0.063 0.000 0.286 100 I C -0.152 176.099 176.117 0.223 0.000 1.063 100 I CA -0.938 60.346 61.300 -0.028 0.000 1.062 100 I CB 1.854 39.744 38.000 -0.183 0.000 1.223 100 I HN 0.169 nan 8.210 nan 0.000 0.435 101 V N 3.484 123.585 119.914 0.311 0.000 3.141 101 V HA 0.825 4.983 4.120 0.063 0.000 0.312 101 V C -0.842 175.429 176.094 0.293 0.000 1.157 101 V CA -0.785 61.748 62.300 0.388 0.000 1.041 101 V CB 2.288 34.247 31.823 0.227 0.000 1.071 101 V HN 0.951 nan 8.190 nan 0.000 0.441 102 R N 0.234 120.737 120.500 0.004 0.000 2.707 102 R HA 0.622 5.000 4.340 0.063 0.000 0.272 102 R C -1.721 174.472 176.300 -0.179 0.000 1.011 102 R CA -0.542 55.422 56.100 -0.226 0.000 0.893 102 R CB 2.022 31.831 30.300 -0.819 0.000 1.233 102 R HN 0.802 nan 8.270 nan 0.000 0.464 103 D N 1.236 121.562 120.400 -0.124 0.000 2.277 103 D HA 0.016 4.694 4.640 0.063 0.000 0.249 103 D C 1.003 177.241 176.300 -0.104 0.000 1.134 103 D CA -0.203 53.752 54.000 -0.075 0.000 0.863 103 D CB 1.795 42.580 40.800 -0.024 0.000 1.143 103 D HN 0.630 nan 8.370 nan 0.000 0.458 104 Q N 3.011 122.764 119.800 -0.078 0.000 2.002 104 Q HA -0.315 4.063 4.340 0.063 0.000 0.204 104 Q C 1.237 177.223 176.000 -0.024 0.000 0.988 104 Q CA 1.607 57.366 55.803 -0.072 0.000 0.843 104 Q CB -0.161 28.555 28.738 -0.036 0.000 0.908 104 Q HN 0.788 nan 8.270 nan 0.000 0.420 105 H N -0.317 118.714 119.070 -0.064 0.000 2.353 105 H HA -0.069 4.525 4.556 0.063 0.000 0.300 105 H C 2.102 177.404 175.328 -0.043 0.000 1.090 105 H CA 2.255 58.275 56.048 -0.046 0.000 1.327 105 H CB -0.019 29.723 29.762 -0.033 0.000 1.383 105 H HN 0.401 nan 8.280 nan 0.000 0.508 106 S N -1.247 114.431 115.700 -0.038 0.000 2.503 106 S HA 0.111 4.619 4.470 0.063 0.000 0.215 106 S C 0.782 175.333 174.600 -0.083 0.000 1.003 106 S CA 0.108 58.261 58.200 -0.078 0.000 0.910 106 S CB 0.424 63.626 63.200 0.003 0.000 0.790 106 S HN 0.328 nan 8.310 nan 0.000 0.514 107 K N 1.059 121.400 120.400 -0.098 0.000 3.281 107 K HA -0.105 4.253 4.320 0.063 0.000 0.295 107 K C -0.597 175.951 176.600 -0.086 0.000 1.233 107 K CA 0.992 57.201 56.287 -0.130 0.000 0.866 107 K CB -2.977 29.456 32.500 -0.111 0.000 1.265 107 K HN 0.581 nan 8.250 nan 0.000 0.482 108 T N 3.402 117.927 114.554 -0.047 0.000 2.779 108 T HA 0.242 4.630 4.350 0.063 0.000 0.296 108 T C -1.887 172.819 174.700 0.010 0.000 0.938 108 T CA -0.735 61.368 62.100 0.004 0.000 1.119 108 T CB 1.344 70.227 68.868 0.025 0.000 0.891 108 T HN 0.083 nan 8.240 nan 0.000 0.526 109 P HA 0.484 nan 4.420 nan 0.000 0.287 109 P C -1.086 176.306 177.300 0.153 0.000 1.270 109 P CA -0.761 62.430 63.100 0.152 0.000 0.844 109 P CB 1.279 33.153 31.700 0.291 0.000 1.068 110 S N 1.068 116.864 115.700 0.161 0.000 2.538 110 S HA 0.498 5.006 4.470 0.063 0.000 0.288 110 S C -0.341 174.294 174.600 0.059 0.000 1.108 110 S CA -0.604 57.664 58.200 0.113 0.000 0.971 110 S CB 0.770 64.018 63.200 0.079 0.000 1.041 110 S HN 0.282 nan 8.310 nan 0.000 0.483 111 L N 3.660 124.897 121.223 0.023 0.000 2.295 111 L HA 0.548 4.926 4.340 0.063 0.000 0.285 111 L C -0.745 175.931 176.870 -0.324 0.000 1.035 111 L CA -0.768 53.960 54.840 -0.187 0.000 0.806 111 L CB 0.822 42.796 42.059 -0.141 0.000 1.214 111 L HN 0.441 nan 8.230 nan 0.000 0.426 112 I N 3.438 123.698 120.570 -0.517 0.000 2.321 112 I HA 0.393 4.601 4.170 0.063 0.000 0.291 112 I C -0.231 175.561 176.117 -0.542 0.000 0.998 112 I CA -0.136 60.884 61.300 -0.466 0.000 1.227 112 I CB 0.754 38.355 38.000 -0.664 0.000 1.368 112 I HN 0.342 nan 8.210 nan 0.000 0.466 113 F N 3.277 123.211 119.950 -0.026 0.000 2.594 113 F HA 0.390 4.955 4.527 0.064 0.000 0.335 113 F C 0.868 176.701 175.800 0.055 0.000 1.058 113 F CA -0.988 57.024 58.000 0.021 0.000 0.981 113 F CB 0.908 39.937 39.000 0.048 0.000 1.289 113 F HN 0.474 nan 8.300 nan 0.000 0.490 114 E N 0.370 120.748 120.200 0.297 0.000 2.404 114 E HA 0.036 4.424 4.350 0.063 0.000 0.261 114 E C -1.534 175.210 176.600 0.240 0.000 1.074 114 E CA -0.429 56.103 56.400 0.220 0.000 0.917 114 E CB 0.752 30.552 29.700 0.166 0.000 0.965 114 E HN 0.625 nan 8.360 nan 0.000 0.433 115 Y N 2.643 123.011 120.300 0.114 0.000 2.313 115 Y HA 0.380 4.969 4.550 0.064 0.000 0.332 115 Y C -1.099 174.850 175.900 0.081 0.000 1.071 115 Y CA -0.560 57.600 58.100 0.099 0.000 1.169 115 Y CB 1.085 39.601 38.460 0.094 0.000 1.192 115 Y HN 0.337 nan 8.280 nan 0.000 0.487 116 V N 6.864 126.444 119.914 -0.557 0.000 2.531 116 V HA 0.165 4.323 4.120 0.063 0.000 0.301 116 V C -0.273 175.420 176.094 -0.669 0.000 1.034 116 V CA -1.243 60.826 62.300 -0.385 0.000 0.865 116 V CB 1.707 33.418 31.823 -0.186 0.000 0.995 116 V HN 0.851 nan 8.190 nan 0.000 0.424 117 N N 3.957 122.451 118.700 -0.343 0.000 2.819 117 N HA 0.038 4.816 4.740 0.063 0.000 0.284 117 N C -0.024 175.435 175.510 -0.086 0.000 1.196 117 N CA -0.132 52.822 53.050 -0.162 0.000 1.114 117 N CB 0.112 38.676 38.487 0.128 0.000 1.437 117 N HN 0.745 nan 8.380 nan 0.000 0.518 118 N N 0.733 119.346 118.700 -0.145 0.000 2.508 118 N HA 0.078 4.856 4.740 0.063 0.000 0.264 118 N C -1.080 174.408 175.510 -0.037 0.000 1.216 118 N CA 0.392 53.392 53.050 -0.083 0.000 0.943 118 N CB 0.878 39.300 38.487 -0.108 0.000 1.113 118 N HN 0.083 nan 8.380 nan 0.000 0.447 119 T N 2.026 116.563 114.554 -0.029 0.000 2.792 119 T HA 0.100 4.488 4.350 0.063 0.000 0.280 119 T C -0.945 173.716 174.700 -0.065 0.000 0.990 119 T CA -0.545 61.538 62.100 -0.027 0.000 0.960 119 T CB 0.768 69.634 68.868 -0.003 0.000 0.939 119 T HN 0.508 nan 8.240 nan 0.000 0.439 120 D N 2.392 122.740 120.400 -0.086 0.000 2.772 120 D HA -0.128 4.550 4.640 0.063 0.000 0.227 120 D C 1.177 177.326 176.300 -0.252 0.000 1.114 120 D CA -0.157 53.751 54.000 -0.152 0.000 0.832 120 D CB 0.267 40.957 40.800 -0.183 0.000 1.154 120 D HN 0.545 nan 8.370 nan 0.000 0.514 121 F N 3.664 123.345 119.950 -0.449 0.000 2.269 121 F HA -0.057 4.509 4.527 0.065 0.000 0.301 121 F C 1.764 177.169 175.800 -0.660 0.000 1.082 121 F CA 0.804 58.310 58.000 -0.822 0.000 1.360 121 F CB -0.444 37.769 39.000 -1.311 0.000 1.041 121 F HN 0.262 nan 8.300 nan 0.000 0.512 122 K N 0.626 120.235 120.400 -1.319 0.000 2.283 122 K HA -0.007 4.351 4.320 0.063 0.000 0.202 122 K C 1.865 178.212 176.600 -0.421 0.000 1.048 122 K CA 1.199 56.933 56.287 -0.922 0.000 0.948 122 K CB -0.100 31.901 32.500 -0.832 0.000 0.742 122 K HN 0.336 nan 8.250 nan 0.000 0.458 123 V N 0.399 120.119 119.914 -0.323 0.000 2.922 123 V HA -0.089 4.069 4.120 0.063 0.000 0.242 123 V C 1.796 177.837 176.094 -0.089 0.000 1.094 123 V CA 0.487 62.691 62.300 -0.162 0.000 1.106 123 V CB 0.007 31.757 31.823 -0.123 0.000 0.799 123 V HN 0.162 nan 8.190 nan 0.000 0.474 124 L N -0.398 120.769 121.223 -0.093 0.000 2.023 124 L HA -0.080 4.298 4.340 0.063 0.000 0.205 124 L C 2.455 179.393 176.870 0.114 0.000 1.073 124 L CA 2.214 57.045 54.840 -0.015 0.000 0.745 124 L CB -0.855 41.192 42.059 -0.019 0.000 0.900 124 L HN 0.285 nan 8.230 nan 0.000 0.435 125 Y N 0.359 120.617 120.300 -0.071 0.000 2.139 125 Y HA -0.155 4.435 4.550 0.066 0.000 0.282 125 Y C -0.143 175.746 175.900 -0.018 0.000 1.179 125 Y CA 1.183 59.266 58.100 -0.029 0.000 1.161 125 Y CB -2.657 35.827 38.460 0.040 0.000 0.970 125 Y HN 0.318 nan 8.280 nan 0.000 0.511 126 P HA -0.095 nan 4.420 nan 0.000 0.225 126 P C 1.387 178.738 177.300 0.084 0.000 1.148 126 P CA 2.220 65.371 63.100 0.085 0.000 0.779 126 P CB -0.201 31.520 31.700 0.035 0.000 0.780 127 T N -4.843 109.757 114.554 0.076 0.000 3.060 127 T HA 0.164 4.552 4.350 0.063 0.000 0.249 127 T C 0.611 175.378 174.700 0.110 0.000 1.079 127 T CA -0.108 62.044 62.100 0.086 0.000 1.013 127 T CB -0.665 68.252 68.868 0.081 0.000 0.975 127 T HN -0.081 nan 8.240 nan 0.000 0.518 128 L N 3.664 124.940 121.223 0.089 0.000 2.416 128 L HA 0.318 4.696 4.340 0.063 0.000 0.272 128 L C 1.281 178.233 176.870 0.137 0.000 1.161 128 L CA -0.600 54.305 54.840 0.108 0.000 0.845 128 L CB 0.561 42.654 42.059 0.057 0.000 1.119 128 L HN 0.350 nan 8.230 nan 0.000 0.464 129 T N -2.365 112.289 114.554 0.166 0.000 2.770 129 T HA 0.047 4.435 4.350 0.063 0.000 0.281 129 T C 0.803 175.571 174.700 0.114 0.000 0.981 129 T CA -0.577 61.625 62.100 0.170 0.000 0.955 129 T CB 1.309 70.280 68.868 0.171 0.000 1.060 129 T HN 0.641 nan 8.240 nan 0.000 0.531 130 D N -0.712 119.748 120.400 0.100 0.000 2.092 130 D HA -0.203 4.475 4.640 0.063 0.000 0.193 130 D C 1.657 177.985 176.300 0.048 0.000 0.994 130 D CA 1.564 55.584 54.000 0.033 0.000 0.828 130 D CB -0.592 40.227 40.800 0.033 0.000 0.963 130 D HN 0.657 nan 8.370 nan 0.000 0.450 131 Y N 1.217 121.501 120.300 -0.026 0.000 2.224 131 Y HA -0.154 4.434 4.550 0.064 0.000 0.289 131 Y C 1.865 177.767 175.900 0.003 0.000 1.146 131 Y CA 1.968 60.038 58.100 -0.049 0.000 1.182 131 Y CB -0.320 38.101 38.460 -0.065 0.000 0.983 131 Y HN -0.030 nan 8.280 nan 0.000 0.524 132 D N 0.174 120.604 120.400 0.051 0.000 2.123 132 D HA -0.221 4.457 4.640 0.063 0.000 0.196 132 D C 2.341 178.684 176.300 0.071 0.000 0.992 132 D CA 1.872 55.899 54.000 0.046 0.000 0.833 132 D CB -0.355 40.589 40.800 0.238 0.000 0.954 132 D HN 0.438 nan 8.370 nan 0.000 0.455 133 I N 0.871 121.488 120.570 0.079 0.000 2.179 133 I HA -0.254 3.954 4.170 0.063 0.000 0.242 133 I C 2.553 178.762 176.117 0.154 0.000 1.088 133 I CA 1.073 62.445 61.300 0.120 0.000 1.357 133 I CB -0.154 37.900 38.000 0.091 0.000 1.051 133 I HN -0.061 nan 8.210 nan 0.000 0.409 134 R N -0.240 120.267 120.500 0.012 0.000 2.081 134 R HA -0.227 4.151 4.340 0.063 0.000 0.235 134 R C 2.396 178.702 176.300 0.010 0.000 1.131 134 R CA 1.808 57.896 56.100 -0.020 0.000 0.960 134 R CB -0.759 29.259 30.300 -0.470 0.000 0.856 134 R HN 0.363 nan 8.270 nan 0.000 0.436 135 Y N 0.747 120.800 120.300 -0.411 0.000 2.114 135 Y HA -0.285 4.304 4.550 0.066 0.000 0.284 135 Y C 1.951 177.726 175.900 -0.208 0.000 1.143 135 Y CA 1.431 59.268 58.100 -0.439 0.000 1.135 135 Y CB -0.520 37.520 38.460 -0.701 0.000 0.980 135 Y HN -0.055 nan 8.280 nan 0.000 0.499 136 Y N -0.183 120.035 120.300 -0.138 0.000 2.224 136 Y HA -0.231 4.356 4.550 0.063 0.000 0.289 136 Y C 2.510 178.299 175.900 -0.184 0.000 1.146 136 Y CA 1.079 59.057 58.100 -0.204 0.000 1.182 136 Y CB -0.611 37.821 38.460 -0.048 0.000 0.983 136 Y HN 0.164 nan 8.280 nan 0.000 0.524 137 I N -1.356 119.267 120.570 0.089 0.000 2.315 137 I HA -0.323 3.885 4.170 0.063 0.000 0.248 137 I C 2.179 178.201 176.117 -0.159 0.000 1.117 137 I CA 1.430 62.763 61.300 0.054 0.000 1.404 137 I CB -1.339 36.817 38.000 0.259 0.000 1.071 137 I HN 0.233 nan 8.210 nan 0.000 0.419 138 Y N 2.366 122.411 120.300 -0.424 0.000 2.181 138 Y HA -0.229 4.342 4.550 0.035 0.000 0.288 138 Y C 2.565 178.180 175.900 -0.474 0.000 1.146 138 Y CA 1.695 59.367 58.100 -0.713 0.000 1.164 138 Y CB -0.025 38.033 38.460 -0.670 0.000 0.982 138 Y HN 0.144 nan 8.280 nan 0.000 0.515 139 E N -0.137 119.845 120.200 -0.363 0.000 2.110 139 E HA -0.196 4.192 4.350 0.063 0.000 0.193 139 E C 2.185 178.621 176.600 -0.274 0.000 0.988 139 E CA 1.135 57.329 56.400 -0.343 0.000 0.804 139 E CB -0.647 28.847 29.700 -0.343 0.000 0.745 139 E HN 0.462 nan 8.360 nan 0.000 0.458 140 L N 0.727 121.815 121.223 -0.225 0.000 2.093 140 L HA -0.085 4.293 4.340 0.063 0.000 0.208 140 L C 2.195 178.925 176.870 -0.233 0.000 1.085 140 L CA 1.249 55.976 54.840 -0.189 0.000 0.755 140 L CB -0.506 41.464 42.059 -0.149 0.000 0.904 140 L HN 0.052 nan 8.230 nan 0.000 0.435 141 L N -0.733 120.301 121.223 -0.316 0.000 2.131 141 L HA -0.229 4.149 4.340 0.063 0.000 0.210 141 L C 2.545 179.209 176.870 -0.343 0.000 1.092 141 L CA 1.295 55.934 54.840 -0.336 0.000 0.759 141 L CB -0.502 41.283 42.059 -0.457 0.000 0.903 141 L HN 0.259 nan 8.230 nan 0.000 0.435 142 K N -0.079 120.074 120.400 -0.411 0.000 2.063 142 K HA -0.170 4.188 4.320 0.063 0.000 0.208 142 K C 2.224 178.726 176.600 -0.163 0.000 1.048 142 K CA 1.427 57.526 56.287 -0.313 0.000 0.928 142 K CB -0.272 32.037 32.500 -0.318 0.000 0.713 142 K HN 0.302 nan 8.250 nan 0.000 0.442 143 A N 1.314 124.051 122.820 -0.140 0.000 1.898 143 A HA -0.107 4.251 4.320 0.063 0.000 0.216 143 A C 2.114 179.681 177.584 -0.027 0.000 1.181 143 A CA 1.173 53.195 52.037 -0.026 0.000 0.620 143 A CB -0.522 18.479 19.000 0.001 0.000 0.819 143 A HN 0.138 nan 8.150 nan 0.000 0.442 144 L N -0.805 120.315 121.223 -0.173 0.000 2.072 144 L HA -0.154 4.224 4.340 0.063 0.000 0.205 144 L C 2.409 178.943 176.870 -0.560 0.000 1.079 144 L CA 1.727 56.330 54.840 -0.396 0.000 0.752 144 L CB -0.570 41.268 42.059 -0.367 0.000 0.906 144 L HN 0.457 nan 8.230 nan 0.000 0.436 145 D N -0.760 119.473 120.400 -0.277 0.000 2.144 145 D HA -0.276 4.402 4.640 0.063 0.000 0.199 145 D C 2.066 178.263 176.300 -0.171 0.000 0.984 145 D CA 1.134 55.048 54.000 -0.143 0.000 0.834 145 D CB -0.025 40.747 40.800 -0.047 0.000 0.955 145 D HN 0.278 nan 8.370 nan 0.000 0.465 146 Y N 0.871 121.037 120.300 -0.223 0.000 2.114 146 Y HA -0.222 4.362 4.550 0.057 0.000 0.284 146 Y C 2.624 178.392 175.900 -0.219 0.000 1.143 146 Y CA 1.978 59.956 58.100 -0.203 0.000 1.135 146 Y CB -0.870 37.498 38.460 -0.153 0.000 0.980 146 Y HN 0.366 nan 8.280 nan 0.000 0.499 147 C N -0.370 118.790 119.300 -0.233 0.000 2.425 147 C HA -0.154 4.344 4.460 0.063 0.000 0.277 147 C C 2.433 177.297 174.990 -0.211 0.000 1.280 147 C CA 1.446 60.328 59.018 -0.227 0.000 1.744 147 C CB -1.873 25.939 27.740 0.122 0.000 1.989 147 C HN 0.645 nan 8.230 nan 0.000 0.491 148 H N 2.019 120.893 119.070 -0.328 0.000 2.387 148 H HA -0.106 4.484 4.556 0.056 0.000 0.299 148 H C 2.664 177.342 175.328 -1.083 0.000 1.090 148 H CA 1.605 57.248 56.048 -0.674 0.000 1.332 148 H CB -0.021 29.396 29.762 -0.575 0.000 1.386 148 H HN 0.743 nan 8.280 nan 0.000 0.516 149 S N 0.584 115.608 115.700 -1.127 0.000 2.474 149 S HA -0.109 4.399 4.470 0.063 0.000 0.235 149 S C 1.590 175.710 174.600 -0.800 0.000 0.997 149 S CA 0.709 57.942 58.200 -1.611 0.000 0.949 149 S CB 0.136 62.693 63.200 -1.071 0.000 0.766 149 S HN 0.316 nan 8.310 nan 0.000 0.517 150 Q N 0.733 120.176 119.800 -0.595 0.000 2.222 150 Q HA 0.320 4.698 4.340 0.063 0.000 0.206 150 Q C 1.152 177.156 176.000 0.007 0.000 0.877 150 Q CA 0.463 56.077 55.803 -0.314 0.000 0.958 150 Q CB -0.027 28.477 28.738 -0.389 0.000 1.075 150 Q HN 0.757 nan 8.270 nan 0.000 0.483 151 G N 1.359 110.169 108.800 0.016 0.000 2.198 151 G HA2 -0.270 3.728 3.960 0.063 0.000 0.260 151 G HA3 -0.270 3.728 3.960 0.063 0.000 0.260 151 G C 0.063 175.192 174.900 0.381 0.000 1.025 151 G CA 0.183 45.491 45.100 0.346 0.000 0.769 151 G HN 0.366 nan 8.290 nan 0.000 0.507 152 I N -0.119 120.616 120.570 0.276 0.000 2.509 152 I HA 0.526 4.734 4.170 0.063 0.000 0.293 152 I C 0.457 176.813 176.117 0.398 0.000 1.020 152 I CA -0.974 60.424 61.300 0.162 0.000 1.088 152 I CB 1.841 39.792 38.000 -0.083 0.000 1.267 152 I HN -0.009 nan 8.210 nan 0.000 0.430 153 M N 4.565 124.332 119.600 0.278 0.000 2.238 153 M HA 0.284 4.802 4.480 0.063 0.000 0.350 153 M C 1.017 177.463 176.300 0.243 0.000 1.138 153 M CA -0.570 54.910 55.300 0.300 0.000 1.040 153 M CB 1.685 34.331 32.600 0.076 0.000 1.639 153 M HN 0.605 nan 8.290 nan 0.000 0.451 154 H N 4.262 123.435 119.070 0.172 0.000 2.333 154 H HA 0.049 4.644 4.556 0.064 0.000 0.302 154 H C 0.438 175.702 175.328 -0.107 0.000 1.075 154 H CA 1.933 57.937 56.048 -0.074 0.000 1.348 154 H CB 0.517 30.070 29.762 -0.348 0.000 1.393 154 H HN 0.748 nan 8.280 nan 0.000 0.509 155 R N -0.095 120.461 120.500 0.093 0.000 3.989 155 R HA -0.188 4.191 4.340 0.063 0.000 0.377 155 R C -0.598 175.717 176.300 0.026 0.000 1.158 155 R CA 1.065 57.181 56.100 0.026 0.000 1.035 155 R CB -1.747 28.546 30.300 -0.013 0.000 1.557 155 R HN 0.354 nan 8.270 nan 0.000 0.551 156 D N -0.150 120.355 120.400 0.175 0.000 3.279 156 D HA 0.131 4.809 4.640 0.063 0.000 0.336 156 D C -0.734 175.586 176.300 0.033 0.000 1.512 156 D CA -0.161 53.889 54.000 0.083 0.000 0.754 156 D CB 0.752 41.531 40.800 -0.036 0.000 1.278 156 D HN -0.014 nan 8.370 nan 0.000 0.553 157 V N 2.511 122.376 119.914 -0.081 0.000 2.521 157 V HA 0.324 4.482 4.120 0.063 0.000 0.286 157 V C 0.413 176.232 176.094 -0.458 0.000 1.034 157 V CA 0.573 62.666 62.300 -0.344 0.000 1.045 157 V CB 0.593 32.256 31.823 -0.266 0.000 0.974 157 V HN 0.335 nan 8.190 nan 0.000 0.480 158 K N 3.880 123.922 120.400 -0.596 0.000 2.642 158 K HA 0.449 4.807 4.320 0.063 0.000 0.290 158 K C -2.963 173.254 176.600 -0.639 0.000 1.006 158 K CA -1.523 54.160 56.287 -1.008 0.000 0.869 158 K CB 1.287 33.188 32.500 -0.997 0.000 1.499 158 K HN 0.065 nan 8.250 nan 0.000 0.403 159 P HA -0.154 nan 4.420 nan 0.000 0.216 159 P C 0.492 177.433 177.300 -0.598 0.000 1.150 159 P CA 1.454 64.146 63.100 -0.680 0.000 0.843 159 P CB -0.078 30.786 31.700 -1.392 0.000 0.787 160 H N -1.967 116.801 119.070 -0.504 0.000 2.518 160 H HA -0.014 4.580 4.556 0.063 0.000 0.289 160 H C 0.912 176.108 175.328 -0.220 0.000 1.051 160 H CA 0.991 56.881 56.048 -0.264 0.000 1.280 160 H CB -0.425 29.243 29.762 -0.157 0.000 1.380 160 H HN 0.099 nan 8.280 nan 0.000 0.566 161 N N 0.069 118.665 118.700 -0.173 0.000 2.238 161 N HA 0.084 4.862 4.740 0.063 0.000 0.222 161 N C -0.928 174.438 175.510 -0.239 0.000 1.133 161 N CA 0.153 53.084 53.050 -0.199 0.000 0.854 161 N CB 1.406 39.761 38.487 -0.219 0.000 1.041 161 N HN -0.015 nan 8.380 nan 0.000 0.510 162 V N 2.235 122.018 119.914 -0.218 0.000 2.325 162 V HA 0.342 4.500 4.120 0.063 0.000 0.280 162 V C -0.182 175.829 176.094 -0.138 0.000 1.016 162 V CA -0.569 61.621 62.300 -0.182 0.000 0.818 162 V CB 1.401 33.118 31.823 -0.176 0.000 1.019 162 V HN 0.059 nan 8.190 nan 0.000 0.434 163 M N 5.802 125.330 119.600 -0.120 0.000 2.185 163 M HA 0.533 5.051 4.480 0.063 0.000 0.357 163 M C -0.515 175.730 176.300 -0.091 0.000 1.260 163 M CA 0.037 55.273 55.300 -0.106 0.000 1.124 163 M CB 0.935 33.468 32.600 -0.111 0.000 1.600 163 M HN 0.388 nan 8.290 nan 0.000 0.467 164 I N 2.309 122.822 120.570 -0.094 0.000 2.478 164 I HA 0.183 4.391 4.170 0.063 0.000 0.287 164 I C -0.362 175.741 176.117 -0.023 0.000 1.042 164 I CA -0.678 60.565 61.300 -0.096 0.000 1.067 164 I CB 2.213 40.046 38.000 -0.279 0.000 1.233 164 I HN 0.492 nan 8.210 nan 0.000 0.431 165 D N 5.281 125.712 120.400 0.052 0.000 2.456 165 D HA 0.067 4.745 4.640 0.063 0.000 0.219 165 D C 0.933 177.355 176.300 0.202 0.000 1.126 165 D CA 0.026 54.083 54.000 0.096 0.000 0.890 165 D CB 0.668 41.520 40.800 0.086 0.000 1.025 165 D HN 0.492 nan 8.370 nan 0.000 0.511 166 H N 3.096 122.217 119.070 0.086 0.000 2.421 166 H HA -0.123 4.470 4.556 0.062 0.000 0.298 166 H C 1.456 176.881 175.328 0.162 0.000 1.087 166 H CA 1.999 58.146 56.048 0.165 0.000 1.330 166 H CB 0.437 30.273 29.762 0.123 0.000 1.388 166 H HN 0.465 nan 8.280 nan 0.000 0.526 167 E N 0.419 120.666 120.200 0.079 0.000 2.077 167 E HA -0.098 4.290 4.350 0.063 0.000 0.193 167 E C 1.956 178.562 176.600 0.010 0.000 0.989 167 E CA 1.449 57.844 56.400 -0.008 0.000 0.800 167 E CB -0.450 29.271 29.700 0.035 0.000 0.746 167 E HN 0.587 nan 8.360 nan 0.000 0.452 168 L N -0.147 121.120 121.223 0.074 0.000 2.558 168 L HA 0.244 4.622 4.340 0.063 0.000 0.225 168 L C 0.404 177.350 176.870 0.126 0.000 1.128 168 L CA 0.249 55.139 54.840 0.083 0.000 0.868 168 L CB -0.153 41.963 42.059 0.095 0.000 1.006 168 L HN 0.105 nan 8.230 nan 0.000 0.454 169 R N 0.679 121.304 120.500 0.209 0.000 3.422 169 R HA -0.193 4.185 4.340 0.063 0.000 0.267 169 R C 0.155 176.715 176.300 0.434 0.000 1.074 169 R CA 0.609 56.938 56.100 0.381 0.000 0.718 169 R CB -1.675 28.689 30.300 0.108 0.000 1.157 169 R HN 0.281 nan 8.270 nan 0.000 0.440 170 K N 1.283 121.876 120.400 0.322 0.000 2.206 170 K HA 0.551 4.909 4.320 0.063 0.000 0.264 170 K C -0.789 175.926 176.600 0.191 0.000 0.967 170 K CA -0.667 55.754 56.287 0.223 0.000 0.844 170 K CB 1.144 33.726 32.500 0.137 0.000 1.099 170 K HN 0.179 nan 8.250 nan 0.000 0.441 171 L N 3.692 125.000 121.223 0.141 0.000 2.362 171 L HA 0.635 5.013 4.340 0.063 0.000 0.271 171 L C -1.309 175.570 176.870 0.016 0.000 1.002 171 L CA -0.717 54.161 54.840 0.064 0.000 0.818 171 L CB 1.535 43.641 42.059 0.078 0.000 1.298 171 L HN 0.667 nan 8.230 nan 0.000 0.420 172 R N 4.223 124.715 120.500 -0.013 0.000 2.564 172 R HA 0.439 4.817 4.340 0.063 0.000 0.284 172 R C -1.589 174.697 176.300 -0.024 0.000 1.031 172 R CA -0.835 55.264 56.100 -0.001 0.000 0.904 172 R CB 2.014 32.319 30.300 0.009 0.000 1.199 172 R HN 0.522 nan 8.270 nan 0.000 0.443 173 L N 5.287 126.523 121.223 0.023 0.000 2.281 173 L HA 0.488 4.866 4.340 0.063 0.000 0.285 173 L C -0.017 176.905 176.870 0.087 0.000 1.074 173 L CA -0.120 54.694 54.840 -0.044 0.000 0.817 173 L CB 0.264 42.305 42.059 -0.030 0.000 1.168 173 L HN 0.674 nan 8.230 nan 0.000 0.434 174 I N 0.232 120.740 120.570 -0.103 0.000 3.436 174 I HA 0.642 4.850 4.170 0.063 0.000 0.296 174 I C -0.756 175.202 176.117 -0.266 0.000 1.143 174 I CA -0.945 60.297 61.300 -0.096 0.000 1.009 174 I CB 1.379 39.264 38.000 -0.191 0.000 1.301 174 I HN 0.455 nan 8.210 nan 0.000 0.503 175 D N 1.658 121.919 120.400 -0.231 0.000 3.278 175 D HA -0.199 4.479 4.640 0.063 0.000 0.233 175 D C -0.928 175.156 176.300 -0.360 0.000 1.149 175 D CA 0.989 54.855 54.000 -0.223 0.000 0.957 175 D CB -0.800 39.888 40.800 -0.185 0.000 0.913 175 D HN 0.690 nan 8.370 nan 0.000 0.409 176 W N 0.270 121.467 121.300 -0.171 0.000 3.438 176 W HA 0.374 5.068 4.660 0.058 0.000 0.322 176 W C 2.127 178.483 176.519 -0.272 0.000 1.261 176 W CA 0.090 57.270 57.345 -0.274 0.000 1.788 176 W CB 0.080 29.453 29.460 -0.145 0.000 1.065 176 W HN 0.435 nan 8.180 nan 0.000 0.715 177 G N 0.151 108.867 108.800 -0.140 0.000 2.498 177 G HA2 -0.175 3.823 3.960 0.063 0.000 0.219 177 G HA3 -0.175 3.823 3.960 0.063 0.000 0.219 177 G C 1.218 175.969 174.900 -0.249 0.000 1.119 177 G CA 0.594 45.575 45.100 -0.198 0.000 0.766 177 G HN 0.307 nan 8.290 nan 0.000 0.552 178 L N 0.139 121.194 121.223 -0.280 0.000 2.693 178 L HA 0.385 4.763 4.340 0.063 0.000 0.235 178 L C 1.623 178.390 176.870 -0.172 0.000 1.127 178 L CA -0.428 54.287 54.840 -0.209 0.000 0.914 178 L CB 0.142 42.090 42.059 -0.185 0.000 1.193 178 L HN 0.190 nan 8.230 nan 0.000 0.502 179 A N 0.511 123.205 122.820 -0.209 0.000 2.406 179 A HA 0.362 4.720 4.320 0.063 0.000 0.243 179 A C 0.153 177.694 177.584 -0.071 0.000 1.082 179 A CA 0.320 52.288 52.037 -0.115 0.000 0.786 179 A CB 0.549 19.574 19.000 0.042 0.000 1.029 179 A HN 0.160 nan 8.150 nan 0.000 0.495 180 E N -0.647 119.524 120.200 -0.050 0.000 2.433 180 E HA 0.474 4.862 4.350 0.063 0.000 0.278 180 E C -1.646 174.951 176.600 -0.005 0.000 0.976 180 E CA -0.421 55.991 56.400 0.020 0.000 0.793 180 E CB 1.417 31.169 29.700 0.087 0.000 1.311 180 E HN 0.439 nan 8.360 nan 0.000 0.460 181 F N 1.259 121.308 119.950 0.164 0.000 2.412 181 F HA 0.180 4.746 4.527 0.064 0.000 0.348 181 F C 0.411 176.227 175.800 0.027 0.000 1.102 181 F CA -0.328 57.748 58.000 0.126 0.000 1.196 181 F CB 0.428 39.542 39.000 0.190 0.000 1.144 181 F HN 0.290 nan 8.300 nan 0.000 0.541 182 Y N 4.358 124.651 120.300 -0.013 0.000 2.327 182 Y HA 0.307 4.899 4.550 0.070 0.000 0.336 182 Y C -0.619 175.133 175.900 -0.246 0.000 1.035 182 Y CA -0.580 57.438 58.100 -0.137 0.000 1.165 182 Y CB 0.041 38.256 38.460 -0.407 0.000 1.181 182 Y HN 0.434 nan 8.280 nan 0.000 0.494 183 H N 6.903 125.542 119.070 -0.718 0.000 2.609 183 H HA 0.269 4.864 4.556 0.066 0.000 0.344 183 H C -2.571 172.237 175.328 -0.867 0.000 1.040 183 H CA -2.160 53.515 56.048 -0.622 0.000 1.216 183 H CB 1.713 31.259 29.762 -0.359 0.000 1.529 183 H HN 0.536 nan 8.280 nan 0.000 0.519 184 P HA -0.036 nan 4.420 nan 0.000 0.258 184 P C 1.069 178.283 177.300 -0.144 0.000 1.172 184 P CA 1.464 64.430 63.100 -0.223 0.000 0.762 184 P CB 0.315 32.004 31.700 -0.018 0.000 0.764 185 G N 2.243 111.003 108.800 -0.067 0.000 2.205 185 G HA2 -0.311 3.687 3.960 0.063 0.000 0.261 185 G HA3 -0.311 3.687 3.960 0.063 0.000 0.261 185 G C 0.355 175.168 174.900 -0.144 0.000 0.980 185 G CA 0.133 45.195 45.100 -0.062 0.000 0.632 185 G HN 0.674 nan 8.290 nan 0.000 0.533 186 K N 1.453 121.706 120.400 -0.245 0.000 2.401 186 K HA 0.317 4.675 4.320 0.063 0.000 0.278 186 K C 0.068 176.351 176.600 -0.529 0.000 1.018 186 K CA 0.064 56.090 56.287 -0.435 0.000 0.981 186 K CB 0.159 32.281 32.500 -0.630 0.000 0.933 186 K HN 0.414 nan 8.250 nan 0.000 0.477 187 E N 3.679 123.598 120.200 -0.468 0.000 2.130 187 E HA 0.105 4.493 4.350 0.063 0.000 0.284 187 E C -1.068 175.255 176.600 -0.461 0.000 1.018 187 E CA -0.374 55.819 56.400 -0.346 0.000 0.817 187 E CB 0.628 30.217 29.700 -0.185 0.000 1.078 187 E HN 0.399 nan 8.360 nan 0.000 0.396 188 Y N 1.203 121.350 120.300 -0.255 0.000 2.432 188 Y HA 0.143 4.732 4.550 0.065 0.000 0.322 188 Y C 0.929 176.811 175.900 -0.030 0.000 1.246 188 Y CA -0.972 57.005 58.100 -0.205 0.000 1.268 188 Y CB 0.736 38.907 38.460 -0.481 0.000 1.276 188 Y HN 0.412 nan 8.280 nan 0.000 0.499 189 N N 0.735 119.578 118.700 0.240 0.000 2.497 189 N HA 0.026 4.804 4.740 0.063 0.000 0.268 189 N C 0.544 176.232 175.510 0.295 0.000 1.171 189 N CA 0.071 53.242 53.050 0.202 0.000 0.948 189 N CB 1.532 40.115 38.487 0.161 0.000 1.069 189 N HN 0.634 nan 8.380 nan 0.000 0.460 190 V N 1.945 121.993 119.914 0.223 0.000 3.573 190 V HA 0.201 4.359 4.120 0.063 0.000 0.270 190 V C 0.924 177.069 176.094 0.085 0.000 1.221 190 V CA 0.586 62.995 62.300 0.182 0.000 1.163 190 V CB -0.494 31.398 31.823 0.116 0.000 0.847 190 V HN 0.459 nan 8.190 nan 0.000 0.468 191 R N 1.751 122.307 120.500 0.093 0.000 4.556 191 R HA 0.442 4.820 4.340 0.063 0.000 0.197 191 R C -0.274 176.065 176.300 0.066 0.000 1.791 191 R CA 0.223 56.361 56.100 0.063 0.000 1.526 191 R CB 0.222 30.559 30.300 0.062 0.000 1.410 191 R HN 0.674 nan 8.270 nan 0.000 0.826 192 V N -2.997 116.942 119.914 0.042 0.000 3.167 192 V HA 0.949 5.107 4.120 0.063 0.000 0.310 192 V C -0.004 176.096 176.094 0.010 0.000 1.207 192 V CA -0.808 61.511 62.300 0.031 0.000 1.059 192 V CB 1.564 33.408 31.823 0.035 0.000 1.079 192 V HN 0.546 nan 8.190 nan 0.000 0.446 193 A N 0.690 123.520 122.820 0.018 0.000 6.560 193 A HA 0.060 4.418 4.320 0.063 0.000 0.337 193 A C 0.159 177.783 177.584 0.067 0.000 1.915 193 A CA 0.455 52.520 52.037 0.047 0.000 0.634 193 A CB -2.241 16.797 19.000 0.063 0.000 1.742 193 A HN 2.169 nan 8.150 nan 0.000 0.412 194 S N -0.056 115.721 115.700 0.128 0.000 2.541 194 S HA 0.498 5.006 4.470 0.063 0.000 0.283 194 S C 1.362 176.020 174.600 0.097 0.000 1.196 194 S CA 0.113 58.381 58.200 0.112 0.000 1.062 194 S CB 1.577 64.894 63.200 0.195 0.000 1.009 194 S HN 0.924 nan 8.310 nan 0.000 0.502 195 R N 1.323 121.759 120.500 -0.107 0.000 2.159 195 R HA -0.244 4.134 4.340 0.063 0.000 0.249 195 R C 0.999 177.250 176.300 -0.082 0.000 1.136 195 R CA 2.215 58.215 56.100 -0.166 0.000 0.951 195 R CB -0.523 29.583 30.300 -0.324 0.000 0.876 195 R HN 0.762 nan 8.270 nan 0.000 0.440 196 Y N -1.268 119.064 120.300 0.054 0.000 2.569 196 Y HA -0.088 4.499 4.550 0.062 0.000 0.293 196 Y C 1.109 176.763 175.900 -0.411 0.000 1.144 196 Y CA 0.611 58.600 58.100 -0.184 0.000 1.321 196 Y CB -0.125 38.116 38.460 -0.364 0.000 0.982 196 Y HN 0.095 nan 8.280 nan 0.000 0.558 197 F N -0.661 119.473 119.950 0.307 0.000 2.688 197 F HA 0.267 4.831 4.527 0.061 0.000 0.310 197 F C 0.589 176.566 175.800 0.295 0.000 1.098 197 F CA -0.970 57.216 58.000 0.311 0.000 1.228 197 F CB 0.086 39.201 39.000 0.193 0.000 1.042 197 F HN -0.342 nan 8.300 nan 0.000 0.557 198 K N 1.299 121.862 120.400 0.273 0.000 2.368 198 K HA 0.361 4.719 4.320 0.063 0.000 0.282 198 K C 0.790 177.332 176.600 -0.098 0.000 1.035 198 K CA -0.205 56.132 56.287 0.083 0.000 0.973 198 K CB 0.691 33.187 32.500 -0.006 0.000 0.957 198 K HN 0.217 nan 8.250 nan 0.000 0.474 199 G N 3.133 111.756 108.800 -0.295 0.000 2.539 199 G HA2 0.101 4.099 3.960 0.063 0.000 0.258 199 G HA3 0.101 4.099 3.960 0.063 0.000 0.258 199 G C -1.777 172.691 174.900 -0.720 0.000 1.202 199 G CA -1.385 43.186 45.100 -0.881 0.000 0.851 199 G HN 0.355 nan 8.290 nan 0.000 0.556 200 P HA -0.169 nan 4.420 nan 0.000 0.216 200 P C 1.917 179.133 177.300 -0.140 0.000 1.150 200 P CA 1.570 64.406 63.100 -0.439 0.000 0.843 200 P CB 0.214 31.646 31.700 -0.446 0.000 0.787 201 E N 0.275 120.389 120.200 -0.145 0.000 2.085 201 E HA -0.179 4.209 4.350 0.063 0.000 0.194 201 E C 1.922 178.464 176.600 -0.097 0.000 0.994 201 E CA 1.342 57.709 56.400 -0.054 0.000 0.801 201 E CB -1.416 28.179 29.700 -0.176 0.000 0.743 201 E HN 0.294 nan 8.360 nan 0.000 0.453 202 L N 0.385 121.493 121.223 -0.191 0.000 2.109 202 L HA -0.060 4.318 4.340 0.063 0.000 0.207 202 L C 2.800 179.634 176.870 -0.060 0.000 1.086 202 L CA 0.742 55.501 54.840 -0.135 0.000 0.760 202 L CB -0.484 41.464 42.059 -0.186 0.000 0.910 202 L HN 0.050 nan 8.230 nan 0.000 0.437 203 L N -0.043 121.133 121.223 -0.077 0.000 2.376 203 L HA -0.075 4.303 4.340 0.063 0.000 0.219 203 L C 1.882 178.757 176.870 0.007 0.000 1.133 203 L CA 0.493 55.316 54.840 -0.028 0.000 0.816 203 L CB -0.279 41.745 42.059 -0.058 0.000 0.933 203 L HN 0.266 nan 8.230 nan 0.000 0.449 204 V N -5.568 114.350 119.914 0.007 0.000 3.319 204 V HA 0.231 4.389 4.120 0.063 0.000 0.317 204 V C 0.111 176.207 176.094 0.003 0.000 1.411 204 V CA -0.399 61.907 62.300 0.010 0.000 1.112 204 V CB -0.074 31.761 31.823 0.021 0.000 1.031 204 V HN 0.372 nan 8.190 nan 0.000 0.448 205 D N 0.447 120.855 120.400 0.014 0.000 2.835 205 D HA -0.186 4.492 4.640 0.063 0.000 0.230 205 D C -0.013 176.300 176.300 0.022 0.000 1.130 205 D CA 0.999 55.016 54.000 0.027 0.000 0.738 205 D CB -0.844 39.971 40.800 0.026 0.000 1.090 205 D HN 0.609 nan 8.370 nan 0.000 0.433 206 L N 1.041 122.271 121.223 0.012 0.000 2.295 206 L HA 0.102 4.480 4.340 0.063 0.000 0.288 206 L C 1.621 178.546 176.870 0.091 0.000 1.079 206 L CA -0.175 54.658 54.840 -0.012 0.000 0.830 206 L CB 0.507 42.499 42.059 -0.112 0.000 1.200 206 L HN -0.041 nan 8.230 nan 0.000 0.438 207 Q N 1.292 121.133 119.800 0.068 0.000 2.245 207 Q HA -0.064 4.314 4.340 0.063 0.000 0.201 207 Q C -0.021 175.953 176.000 -0.045 0.000 0.955 207 Q CA 0.879 56.728 55.803 0.076 0.000 0.870 207 Q CB 0.211 28.956 28.738 0.011 0.000 0.945 207 Q HN 0.788 nan 8.270 nan 0.000 0.461 208 D N 0.380 120.760 120.400 -0.033 0.000 2.994 208 D HA -0.011 4.667 4.640 0.063 0.000 0.240 208 D C -0.134 176.168 176.300 0.003 0.000 1.195 208 D CA -0.370 53.613 54.000 -0.029 0.000 0.957 208 D CB -0.845 39.957 40.800 0.004 0.000 1.105 208 D HN 0.171 nan 8.370 nan 0.000 0.477 209 Y N -0.175 120.138 120.300 0.021 0.000 2.344 209 Y HA 0.560 5.147 4.550 0.061 0.000 0.330 209 Y C 0.262 176.125 175.900 -0.062 0.000 1.330 209 Y CA -1.091 56.912 58.100 -0.161 0.000 1.479 209 Y CB 0.407 38.725 38.460 -0.236 0.000 1.428 209 Y HN 0.112 nan 8.280 nan 0.000 0.544 210 D N -3.012 117.445 120.400 0.094 0.000 3.158 210 D HA 0.178 4.856 4.640 0.063 0.000 0.314 210 D C 0.239 176.378 176.300 -0.269 0.000 1.308 210 D CA -0.715 53.113 54.000 -0.286 0.000 1.001 210 D CB 0.011 40.442 40.800 -0.615 0.000 1.389 210 D HN 0.350 nan 8.370 nan 0.000 0.595 211 Y N 0.417 120.503 120.300 -0.357 0.000 2.228 211 Y HA -0.151 4.441 4.550 0.070 0.000 0.285 211 Y C 2.656 178.368 175.900 -0.314 0.000 1.178 211 Y CA 1.610 59.386 58.100 -0.540 0.000 1.202 211 Y CB -1.157 36.744 38.460 -0.932 0.000 0.974 211 Y HN 0.420 nan 8.280 nan 0.000 0.527 212 S N -0.051 115.655 115.700 0.011 0.000 2.465 212 S HA -0.214 4.294 4.470 0.063 0.000 0.241 212 S C 1.949 176.624 174.600 0.125 0.000 1.000 212 S CA 1.151 59.414 58.200 0.105 0.000 0.964 212 S CB -0.891 62.413 63.200 0.172 0.000 0.763 212 S HN 0.439 nan 8.310 nan 0.000 0.512 213 L N 2.562 123.821 121.223 0.060 0.000 2.046 213 L HA -0.090 4.288 4.340 0.063 0.000 0.208 213 L C 1.584 178.529 176.870 0.125 0.000 1.077 213 L CA 2.073 56.926 54.840 0.022 0.000 0.747 213 L CB -0.925 41.042 42.059 -0.154 0.000 0.896 213 L HN 0.075 nan 8.230 nan 0.000 0.432 214 D N -0.733 119.756 120.400 0.148 0.000 2.218 214 D HA -0.160 4.518 4.640 0.063 0.000 0.204 214 D C 2.125 178.525 176.300 0.166 0.000 0.976 214 D CA 1.121 55.230 54.000 0.181 0.000 0.853 214 D CB -0.075 40.907 40.800 0.304 0.000 0.939 214 D HN 0.360 nan 8.370 nan 0.000 0.481 215 M N -0.813 118.897 119.600 0.183 0.000 2.319 215 M HA -0.078 4.440 4.480 0.063 0.000 0.265 215 M C 2.048 178.409 176.300 0.102 0.000 1.068 215 M CA 0.550 55.924 55.300 0.124 0.000 1.118 215 M CB -0.958 31.715 32.600 0.123 0.000 1.395 215 M HN 0.300 nan 8.290 nan 0.000 0.435 216 W N 1.254 122.567 121.300 0.022 0.000 2.407 216 W HA -0.112 4.585 4.660 0.062 0.000 0.305 216 W C 1.888 178.456 176.519 0.081 0.000 1.196 216 W CA 1.551 58.911 57.345 0.025 0.000 1.311 216 W CB -0.394 29.073 29.460 0.012 0.000 1.135 216 W HN 0.186 nan 8.180 nan 0.000 0.514 217 S N 1.611 117.494 115.700 0.306 0.000 2.370 217 S HA -0.249 4.259 4.470 0.063 0.000 0.226 217 S C 1.758 176.442 174.600 0.141 0.000 1.033 217 S CA 1.666 60.046 58.200 0.299 0.000 1.011 217 S CB -0.907 62.436 63.200 0.238 0.000 0.852 217 S HN 0.281 nan 8.310 nan 0.000 0.457 218 L N 2.144 123.386 121.223 0.032 0.000 2.046 218 L HA 0.026 4.404 4.340 0.063 0.000 0.208 218 L C 2.252 179.084 176.870 -0.063 0.000 1.077 218 L CA 1.956 56.782 54.840 -0.023 0.000 0.747 218 L CB -1.263 40.772 42.059 -0.041 0.000 0.896 218 L HN 0.300 nan 8.230 nan 0.000 0.432 219 G N -1.302 107.384 108.800 -0.189 0.000 2.422 219 G HA2 -0.272 3.726 3.960 0.063 0.000 0.218 219 G HA3 -0.272 3.726 3.960 0.063 0.000 0.218 219 G C 1.569 176.285 174.900 -0.307 0.000 1.146 219 G CA 1.012 45.910 45.100 -0.337 0.000 0.769 219 G HN 0.541 nan 8.290 nan 0.000 0.547 220 C N 0.251 119.414 119.300 -0.229 0.000 2.429 220 C HA 0.061 4.559 4.460 0.063 0.000 0.277 220 C C 2.960 177.978 174.990 0.047 0.000 1.262 220 C CA 0.952 59.915 59.018 -0.092 0.000 1.733 220 C CB -0.833 26.975 27.740 0.113 0.000 2.010 220 C HN 0.461 nan 8.230 nan 0.000 0.483 221 M N -0.513 119.214 119.600 0.210 0.000 2.117 221 M HA -0.144 4.374 4.480 0.063 0.000 0.262 221 M C 2.098 178.435 176.300 0.062 0.000 1.065 221 M CA 1.887 57.310 55.300 0.206 0.000 1.114 221 M CB -0.540 32.125 32.600 0.108 0.000 1.361 221 M HN 0.437 nan 8.290 nan 0.000 0.408 222 F N 1.038 120.890 119.950 -0.164 0.000 2.102 222 F HA -0.148 4.428 4.527 0.081 0.000 0.298 222 F C 2.372 177.958 175.800 -0.356 0.000 1.105 222 F CA 1.521 59.379 58.000 -0.237 0.000 1.239 222 F CB -0.640 38.201 39.000 -0.265 0.000 0.991 222 F HN 0.068 nan 8.300 nan 0.000 0.474 223 A N 0.177 122.665 122.820 -0.555 0.000 1.933 223 A HA -0.066 4.292 4.320 0.063 0.000 0.218 223 A C 2.512 179.792 177.584 -0.506 0.000 1.175 223 A CA 1.697 53.228 52.037 -0.843 0.000 0.628 223 A CB -1.798 16.357 19.000 -1.408 0.000 0.814 223 A HN 0.508 nan 8.150 nan 0.000 0.444 224 G N -0.728 107.923 108.800 -0.248 0.000 2.422 224 G HA2 -0.192 3.806 3.960 0.063 0.000 0.218 224 G HA3 -0.192 3.806 3.960 0.063 0.000 0.218 224 G C 1.635 176.516 174.900 -0.032 0.000 1.146 224 G CA 1.181 46.281 45.100 -0.001 0.000 0.769 224 G HN 0.486 nan 8.290 nan 0.000 0.547 225 M N 0.454 119.960 119.600 -0.157 0.000 2.077 225 M HA 0.077 4.595 4.480 0.063 0.000 0.261 225 M C 2.638 178.752 176.300 -0.311 0.000 1.070 225 M CA 1.417 56.597 55.300 -0.199 0.000 1.125 225 M CB -0.415 32.022 32.600 -0.273 0.000 1.339 225 M HN 0.426 nan 8.290 nan 0.000 0.409 226 I N -2.934 117.276 120.570 -0.601 0.000 2.546 226 I HA -0.124 4.084 4.170 0.063 0.000 0.255 226 I C 1.378 177.146 176.117 -0.581 0.000 1.163 226 I CA 1.382 62.261 61.300 -0.701 0.000 1.457 226 I CB -0.404 36.931 38.000 -1.109 0.000 1.092 226 I HN 0.041 nan 8.210 nan 0.000 0.434 227 F N 1.752 121.544 119.950 -0.262 0.000 2.765 227 F HA 0.348 4.914 4.527 0.064 0.000 0.302 227 F C 0.766 176.546 175.800 -0.032 0.000 1.111 227 F CA -0.368 57.576 58.000 -0.094 0.000 1.359 227 F CB -0.050 38.946 39.000 -0.008 0.000 1.097 227 F HN 0.004 nan 8.300 nan 0.000 0.577 228 R N 0.911 121.458 120.500 0.078 0.000 3.422 228 R HA -0.233 4.145 4.340 0.063 0.000 0.267 228 R C -0.094 176.257 176.300 0.085 0.000 1.074 228 R CA 0.440 56.583 56.100 0.073 0.000 0.718 228 R CB -2.103 28.239 30.300 0.070 0.000 1.157 228 R HN 0.374 nan 8.270 nan 0.000 0.440 229 K N 0.975 121.439 120.400 0.107 0.000 2.579 229 K HA 0.213 4.571 4.320 0.063 0.000 0.250 229 K C -0.857 175.756 176.600 0.023 0.000 0.952 229 K CA -0.452 55.859 56.287 0.040 0.000 0.857 229 K CB 1.393 33.904 32.500 0.018 0.000 1.123 229 K HN -0.047 nan 8.250 nan 0.000 0.433 230 E N 5.566 125.746 120.200 -0.034 0.000 2.165 230 E HA 0.375 4.763 4.350 0.063 0.000 0.266 230 E C -2.334 174.134 176.600 -0.220 0.000 0.889 230 E CA -1.830 54.558 56.400 -0.020 0.000 0.756 230 E CB 1.752 31.520 29.700 0.114 0.000 1.131 230 E HN 0.584 nan 8.360 nan 0.000 0.411 231 P HA 0.222 nan 4.420 nan 0.000 0.280 231 P C 0.617 177.807 177.300 -0.183 0.000 1.272 231 P CA -0.514 62.473 63.100 -0.187 0.000 0.819 231 P CB 0.868 32.346 31.700 -0.370 0.000 1.122 232 F N 0.185 119.949 119.950 -0.310 0.000 2.113 232 F HA 0.075 4.643 4.527 0.068 0.000 0.297 232 F C 0.703 176.194 175.800 -0.516 0.000 1.103 232 F CA 1.014 58.722 58.000 -0.485 0.000 1.248 232 F CB -0.175 38.421 39.000 -0.674 0.000 0.999 232 F HN 0.025 nan 8.300 nan 0.000 0.475 233 F N 0.278 120.189 119.950 -0.065 0.000 2.293 233 F HA 0.193 4.756 4.527 0.061 0.000 0.370 233 F C -0.748 175.062 175.800 0.016 0.000 1.090 233 F CA -0.986 56.981 58.000 -0.055 0.000 1.133 233 F CB -0.157 38.903 39.000 0.099 0.000 1.360 233 F HN -0.163 nan 8.300 nan 0.000 0.489 234 Y N 2.999 123.261 120.300 -0.063 0.000 2.821 234 Y HA 0.570 5.158 4.550 0.063 0.000 0.331 234 Y C 0.457 176.369 175.900 0.020 0.000 1.251 234 Y CA -1.266 56.753 58.100 -0.136 0.000 1.494 234 Y CB 0.146 38.462 38.460 -0.239 0.000 1.493 234 Y HN 0.536 nan 8.280 nan 0.000 0.496 235 G N 2.569 111.406 108.800 0.061 0.000 2.412 235 G HA2 0.155 4.153 3.960 0.063 0.000 0.318 235 G HA3 0.155 4.153 3.960 0.063 0.000 0.318 235 G C 0.440 175.278 174.900 -0.103 0.000 1.146 235 G CA -0.499 44.538 45.100 -0.105 0.000 0.882 235 G HN 0.830 nan 8.290 nan 0.000 0.501 236 H N -0.854 118.152 119.070 -0.107 0.000 2.563 236 H HA 0.188 4.782 4.556 0.064 0.000 0.264 236 H C -0.430 174.861 175.328 -0.061 0.000 0.957 236 H CA 0.299 56.282 56.048 -0.109 0.000 1.173 236 H CB 0.532 30.224 29.762 -0.117 0.000 1.420 236 H HN 0.516 nan 8.280 nan 0.000 0.551 237 D N -0.549 119.995 120.400 0.240 0.000 2.665 237 D HA 0.036 4.714 4.640 0.063 0.000 0.287 237 D C 0.188 176.523 176.300 0.059 0.000 1.266 237 D CA -0.867 53.200 54.000 0.112 0.000 0.830 237 D CB 0.347 41.206 40.800 0.098 0.000 1.356 237 D HN -0.210 nan 8.370 nan 0.000 0.437 238 N N -0.433 118.270 118.700 0.005 0.000 2.149 238 N HA -0.157 4.621 4.740 0.063 0.000 0.188 238 N C 1.348 176.934 175.510 0.126 0.000 1.019 238 N CA 1.294 54.361 53.050 0.028 0.000 0.857 238 N CB -0.576 37.910 38.487 -0.001 0.000 0.997 238 N HN 0.524 nan 8.380 nan 0.000 0.426 239 H N -0.561 118.521 119.070 0.020 0.000 2.326 239 H HA -0.083 4.511 4.556 0.063 0.000 0.301 239 H C 1.305 176.634 175.328 0.003 0.000 1.081 239 H CA 0.962 57.020 56.048 0.017 0.000 1.334 239 H CB 0.096 29.879 29.762 0.035 0.000 1.385 239 H HN 0.181 nan 8.280 nan 0.000 0.504 240 D N 0.281 120.761 120.400 0.134 0.000 2.218 240 D HA -0.158 4.520 4.640 0.063 0.000 0.204 240 D C 2.260 178.528 176.300 -0.053 0.000 0.976 240 D CA 0.751 54.727 54.000 -0.041 0.000 0.853 240 D CB 0.079 40.673 40.800 -0.343 0.000 0.939 240 D HN 0.170 nan 8.370 nan 0.000 0.481 241 Q N -0.190 119.609 119.800 -0.000 0.000 2.084 241 Q HA -0.085 4.293 4.340 0.063 0.000 0.202 241 Q C 1.957 177.942 176.000 -0.024 0.000 0.978 241 Q CA 1.038 56.847 55.803 0.010 0.000 0.844 241 Q CB -0.605 28.150 28.738 0.027 0.000 0.898 241 Q HN 0.389 nan 8.270 nan 0.000 0.426 242 L N -0.619 120.597 121.223 -0.013 0.000 2.093 242 L HA -0.081 4.297 4.340 0.063 0.000 0.208 242 L C 2.034 178.898 176.870 -0.010 0.000 1.085 242 L CA 1.356 56.181 54.840 -0.025 0.000 0.755 242 L CB -0.602 41.454 42.059 -0.005 0.000 0.904 242 L HN 0.141 nan 8.230 nan 0.000 0.435 243 V N -0.257 119.654 119.914 -0.005 0.000 2.343 243 V HA -0.267 3.891 4.120 0.063 0.000 0.247 243 V C 2.690 178.758 176.094 -0.043 0.000 1.051 243 V CA 1.669 63.967 62.300 -0.004 0.000 1.036 243 V CB -0.775 31.046 31.823 -0.004 0.000 0.654 243 V HN 0.397 nan 8.190 nan 0.000 0.451 244 K N -0.098 120.280 120.400 -0.037 0.000 2.097 244 K HA -0.064 4.294 4.320 0.063 0.000 0.206 244 K C 2.005 178.630 176.600 0.042 0.000 1.049 244 K CA 1.513 57.807 56.287 0.012 0.000 0.933 244 K CB -0.519 32.031 32.500 0.082 0.000 0.717 244 K HN 0.447 nan 8.250 nan 0.000 0.442 245 I N 0.789 121.283 120.570 -0.126 0.000 2.202 245 I HA -0.226 3.982 4.170 0.063 0.000 0.242 245 I C 2.410 178.528 176.117 0.001 0.000 1.091 245 I CA 1.049 62.171 61.300 -0.297 0.000 1.368 245 I CB -0.400 37.367 38.000 -0.387 0.000 1.058 245 I HN 0.028 nan 8.210 nan 0.000 0.410 246 A N 0.775 123.639 122.820 0.073 0.000 1.972 246 A HA -0.206 4.152 4.320 0.063 0.000 0.219 246 A C 2.196 179.815 177.584 0.059 0.000 1.169 246 A CA 1.479 53.620 52.037 0.175 0.000 0.635 246 A CB -0.447 18.660 19.000 0.179 0.000 0.810 246 A HN 0.341 nan 8.150 nan 0.000 0.446 247 K N -0.693 119.628 120.400 -0.132 0.000 2.504 247 K HA 0.070 4.428 4.320 0.063 0.000 0.195 247 K C 1.259 177.832 176.600 -0.044 0.000 1.036 247 K CA 0.863 56.971 56.287 -0.299 0.000 0.984 247 K CB 0.053 32.322 32.500 -0.386 0.000 0.788 247 K HN 0.388 nan 8.250 nan 0.000 0.488 248 V N -0.220 119.736 119.914 0.069 0.000 2.840 248 V HA -0.063 4.095 4.120 0.063 0.000 0.234 248 V C 1.491 177.582 176.094 -0.005 0.000 1.159 248 V CA 0.522 62.888 62.300 0.110 0.000 1.194 248 V CB -0.009 31.997 31.823 0.306 0.000 0.971 248 V HN 0.066 nan 8.190 nan 0.000 0.494 249 L N 0.952 122.192 121.223 0.030 0.000 2.395 249 L HA 0.419 4.797 4.340 0.063 0.000 0.218 249 L C 1.110 178.062 176.870 0.138 0.000 1.130 249 L CA 1.545 56.378 54.840 -0.011 0.000 0.826 249 L CB -1.000 40.932 42.059 -0.213 0.000 0.941 249 L HN 0.550 nan 8.230 nan 0.000 0.451 250 G N -1.474 107.436 108.800 0.184 0.000 2.692 250 G HA2 -0.218 3.780 3.960 0.063 0.000 0.686 250 G HA3 -0.218 3.780 3.960 0.063 0.000 0.686 250 G C 0.645 175.693 174.900 0.247 0.000 1.243 250 G CA -0.088 45.130 45.100 0.197 0.000 0.782 250 G HN 0.169 nan 8.290 nan 0.000 0.625 251 T N -1.802 112.851 114.554 0.166 0.000 3.055 251 T HA 0.049 4.437 4.350 0.063 0.000 0.265 251 T C 1.536 176.248 174.700 0.021 0.000 1.111 251 T CA 1.837 63.986 62.100 0.081 0.000 1.118 251 T CB 0.009 68.909 68.868 0.053 0.000 0.909 251 T HN 0.450 nan 8.240 nan 0.000 0.501 252 D N 2.128 122.561 120.400 0.055 0.000 2.097 252 D HA -0.007 4.671 4.640 0.063 0.000 0.195 252 D C 2.421 178.742 176.300 0.035 0.000 0.989 252 D CA 1.560 55.583 54.000 0.038 0.000 0.827 252 D CB -0.927 39.904 40.800 0.052 0.000 0.966 252 D HN 0.555 nan 8.370 nan 0.000 0.456 253 G N 0.504 109.366 108.800 0.103 0.000 2.422 253 G HA2 -0.193 3.805 3.960 0.063 0.000 0.218 253 G HA3 -0.193 3.805 3.960 0.063 0.000 0.218 253 G C 1.581 176.356 174.900 -0.208 0.000 1.140 253 G CA 0.508 45.694 45.100 0.144 0.000 0.775 253 G HN 0.239 nan 8.290 nan 0.000 0.545 254 L N 0.950 121.815 121.223 -0.596 0.000 2.056 254 L HA 0.077 4.455 4.340 0.063 0.000 0.207 254 L C 2.265 178.990 176.870 -0.242 0.000 1.078 254 L CA 1.928 56.270 54.840 -0.829 0.000 0.749 254 L CB -0.899 40.770 42.059 -0.651 0.000 0.901 254 L HN 0.274 nan 8.230 nan 0.000 0.433 255 N N -0.397 118.222 118.700 -0.135 0.000 2.069 255 N HA -0.202 4.576 4.740 0.063 0.000 0.191 255 N C 1.861 177.355 175.510 -0.026 0.000 1.031 255 N CA 1.180 54.193 53.050 -0.061 0.000 0.852 255 N CB -0.296 38.167 38.487 -0.040 0.000 1.018 255 N HN 0.519 nan 8.380 nan 0.000 0.423 256 A N 0.780 123.600 122.820 -0.001 0.000 1.908 256 A HA -0.222 4.136 4.320 0.063 0.000 0.218 256 A C 2.042 179.672 177.584 0.077 0.000 1.181 256 A CA 1.234 53.290 52.037 0.032 0.000 0.627 256 A CB -0.996 18.040 19.000 0.060 0.000 0.818 256 A HN 0.472 nan 8.150 nan 0.000 0.445 257 Y N 0.684 120.962 120.300 -0.037 0.000 2.097 257 Y HA -0.190 4.398 4.550 0.064 0.000 0.282 257 Y C 1.977 177.935 175.900 0.097 0.000 1.152 257 Y CA 1.842 59.975 58.100 0.055 0.000 1.136 257 Y CB -0.535 37.925 38.460 0.001 0.000 0.975 257 Y HN 0.223 nan 8.280 nan 0.000 0.498 258 L N 0.107 121.295 121.223 -0.058 0.000 2.083 258 L HA -0.262 4.116 4.340 0.063 0.000 0.209 258 L C 2.183 178.997 176.870 -0.093 0.000 1.083 258 L CA 1.406 56.166 54.840 -0.132 0.000 0.752 258 L CB -0.674 41.337 42.059 -0.080 0.000 0.899 258 L HN 0.279 nan 8.230 nan 0.000 0.433 259 N N 0.326 118.985 118.700 -0.068 0.000 2.142 259 N HA -0.192 4.586 4.740 0.063 0.000 0.186 259 N C 1.783 177.225 175.510 -0.114 0.000 1.023 259 N CA 1.088 54.096 53.050 -0.071 0.000 0.852 259 N CB -0.167 38.289 38.487 -0.052 0.000 0.998 259 N HN 0.344 nan 8.380 nan 0.000 0.424 260 K N 0.214 120.512 120.400 -0.170 0.000 2.103 260 K HA -0.130 4.228 4.320 0.063 0.000 0.207 260 K C 0.593 176.894 176.600 -0.498 0.000 1.048 260 K CA 1.263 57.340 56.287 -0.350 0.000 0.930 260 K CB -0.037 32.181 32.500 -0.470 0.000 0.716 260 K HN 0.180 nan 8.250 nan 0.000 0.444 261 Y N 0.110 120.335 120.300 -0.126 0.000 2.524 261 Y HA 0.274 4.861 4.550 0.061 0.000 0.266 261 Y C -0.276 175.563 175.900 -0.101 0.000 1.180 261 Y CA -0.489 57.543 58.100 -0.114 0.000 1.244 261 Y CB 0.598 38.950 38.460 -0.179 0.000 1.125 261 Y HN -0.034 nan 8.280 nan 0.000 0.524 262 R N 0.666 121.157 120.500 -0.015 0.000 3.251 262 R HA -0.175 4.203 4.340 0.063 0.000 0.249 262 R C -1.187 175.104 176.300 -0.015 0.000 0.949 262 R CA 0.392 56.480 56.100 -0.019 0.000 0.645 262 R CB -2.376 27.918 30.300 -0.010 0.000 1.065 262 R HN 0.383 nan 8.270 nan 0.000 0.452 263 I N -0.245 120.304 120.570 -0.035 0.000 2.460 263 I HA 0.264 4.472 4.170 0.063 0.000 0.298 263 I C 0.500 176.590 176.117 -0.046 0.000 0.989 263 I CA -0.619 60.654 61.300 -0.045 0.000 1.173 263 I CB 1.863 39.813 38.000 -0.083 0.000 1.338 263 I HN 0.132 nan 8.210 nan 0.000 0.456 264 E N 6.052 126.231 120.200 -0.035 0.000 2.155 264 E HA 0.440 4.828 4.350 0.063 0.000 0.264 264 E C -1.082 175.497 176.600 -0.034 0.000 0.886 264 E CA -0.668 55.712 56.400 -0.033 0.000 0.752 264 E CB 1.443 31.128 29.700 -0.025 0.000 1.133 264 E HN 0.461 nan 8.360 nan 0.000 0.414 265 L N 3.067 124.265 121.223 -0.043 0.000 2.461 265 L HA 0.115 4.493 4.340 0.063 0.000 0.272 265 L C 0.350 177.190 176.870 -0.050 0.000 1.197 265 L CA -0.313 54.496 54.840 -0.052 0.000 0.836 265 L CB 0.349 42.367 42.059 -0.068 0.000 1.105 265 L HN 0.473 nan 8.230 nan 0.000 0.477 266 D N 2.917 123.283 120.400 -0.056 0.000 2.455 266 D HA 0.031 4.709 4.640 0.063 0.000 0.241 266 D C -1.405 174.860 176.300 -0.058 0.000 1.138 266 D CA -1.164 52.813 54.000 -0.039 0.000 0.877 266 D CB 1.043 41.836 40.800 -0.012 0.000 1.187 266 D HN 0.274 nan 8.370 nan 0.000 0.451 267 P HA -0.247 nan 4.420 nan 0.000 0.217 267 P C 1.479 178.755 177.300 -0.040 0.000 1.158 267 P CA 1.887 64.968 63.100 -0.031 0.000 0.887 267 P CB 0.131 31.822 31.700 -0.014 0.000 0.792 268 Q N -1.137 118.645 119.800 -0.031 0.000 2.084 268 Q HA -0.166 4.212 4.340 0.063 0.000 0.202 268 Q C 2.075 178.012 176.000 -0.105 0.000 0.978 268 Q CA 1.158 56.947 55.803 -0.024 0.000 0.844 268 Q CB -1.318 27.449 28.738 0.049 0.000 0.898 268 Q HN 0.183 nan 8.270 nan 0.000 0.426 269 L N 1.419 122.492 121.223 -0.250 0.000 2.027 269 L HA -0.129 4.249 4.340 0.063 0.000 0.206 269 L C 2.394 179.158 176.870 -0.176 0.000 1.074 269 L CA 2.198 56.802 54.840 -0.392 0.000 0.745 269 L CB -0.638 41.097 42.059 -0.539 0.000 0.898 269 L HN 0.365 nan 8.230 nan 0.000 0.433 270 E N -0.572 119.557 120.200 -0.119 0.000 2.085 270 E HA -0.268 4.120 4.350 0.063 0.000 0.194 270 E C 2.042 178.612 176.600 -0.050 0.000 0.994 270 E CA 1.282 57.639 56.400 -0.071 0.000 0.801 270 E CB -0.152 29.514 29.700 -0.057 0.000 0.743 270 E HN 0.621 nan 8.360 nan 0.000 0.453 271 A N 0.923 123.716 122.820 -0.045 0.000 1.902 271 A HA -0.133 4.225 4.320 0.063 0.000 0.217 271 A C 2.202 179.780 177.584 -0.010 0.000 1.181 271 A CA 1.098 53.120 52.037 -0.025 0.000 0.623 271 A CB -0.609 18.382 19.000 -0.015 0.000 0.818 271 A HN 0.314 nan 8.150 nan 0.000 0.443 272 L N -0.460 120.757 121.223 -0.010 0.000 2.141 272 L HA -0.141 4.237 4.340 0.063 0.000 0.209 272 L C 2.452 179.350 176.870 0.047 0.000 1.094 272 L CA 0.843 55.697 54.840 0.022 0.000 0.763 272 L CB -0.447 41.627 42.059 0.025 0.000 0.908 272 L HN 0.251 nan 8.230 nan 0.000 0.437 273 V N -0.413 119.517 119.914 0.026 0.000 2.358 273 V HA -0.032 4.126 4.120 0.063 0.000 0.246 273 V C 1.712 177.863 176.094 0.095 0.000 1.047 273 V CA 1.186 63.534 62.300 0.079 0.000 1.035 273 V CB -1.198 30.646 31.823 0.035 0.000 0.658 273 V HN 0.674 nan 8.190 nan 0.000 0.452 274 G N 0.231 109.027 108.800 -0.007 0.000 2.574 274 G HA2 -0.335 3.663 3.960 0.063 0.000 0.282 274 G HA3 -0.335 3.663 3.960 0.063 0.000 0.282 274 G C 0.065 174.859 174.900 -0.176 0.000 1.257 274 G CA 0.589 45.626 45.100 -0.106 0.000 0.956 274 G HN 0.544 nan 8.290 nan 0.000 0.560 275 R N 0.363 120.645 120.500 -0.363 0.000 2.561 275 R HA 0.584 4.962 4.340 0.063 0.000 0.297 275 R C -1.128 174.846 176.300 -0.542 0.000 0.969 275 R CA -0.658 55.265 56.100 -0.294 0.000 0.879 275 R CB 1.080 31.280 30.300 -0.167 0.000 1.178 275 R HN 0.761 nan 8.270 nan 0.000 0.445 276 H N 0.467 119.545 119.070 0.014 0.000 2.894 276 H HA 0.177 4.771 4.556 0.063 0.000 0.367 276 H C -0.536 174.803 175.328 0.019 0.000 1.144 276 H CA -0.613 55.446 56.048 0.018 0.000 1.180 276 H CB 2.233 32.013 29.762 0.031 0.000 1.758 276 H HN 0.714 nan 8.280 nan 0.000 0.541 277 S N 1.978 117.757 115.700 0.132 0.000 2.601 277 S HA 0.294 4.802 4.470 0.063 0.000 0.271 277 S C 0.450 175.083 174.600 0.055 0.000 1.305 277 S CA -0.951 57.289 58.200 0.067 0.000 1.022 277 S CB 1.815 65.033 63.200 0.031 0.000 0.940 277 S HN 0.624 nan 8.310 nan 0.000 0.525 278 R N 1.271 121.788 120.500 0.028 0.000 2.442 278 R HA 0.144 4.522 4.340 0.063 0.000 0.291 278 R C -0.669 175.584 176.300 -0.078 0.000 1.069 278 R CA -0.193 55.897 56.100 -0.017 0.000 1.022 278 R CB 0.292 30.583 30.300 -0.016 0.000 0.976 278 R HN 0.517 nan 8.270 nan 0.000 0.443 279 K N 5.965 126.283 120.400 -0.136 0.000 2.240 279 K HA 0.320 4.678 4.320 0.063 0.000 0.271 279 K C -2.396 174.029 176.600 -0.292 0.000 1.018 279 K CA -2.388 53.783 56.287 -0.193 0.000 0.874 279 K CB 1.515 33.898 32.500 -0.194 0.000 1.098 279 K HN 0.515 nan 8.250 nan 0.000 0.458 280 P HA -0.003 nan 4.420 nan 0.000 0.265 280 P C 0.265 177.492 177.300 -0.121 0.000 1.187 280 P CA -0.025 62.967 63.100 -0.180 0.000 0.766 280 P CB 0.339 31.994 31.700 -0.075 0.000 0.820 281 W N 1.773 123.167 121.300 0.156 0.000 2.364 281 W HA -0.117 4.584 4.660 0.069 0.000 0.281 281 W C 1.681 178.371 176.519 0.284 0.000 1.219 281 W CA 0.175 57.703 57.345 0.306 0.000 1.220 281 W CB -0.644 29.007 29.460 0.318 0.000 1.127 281 W HN 0.356 nan 8.180 nan 0.000 0.556 282 L N 0.562 121.989 121.223 0.341 0.000 2.465 282 L HA -0.104 4.274 4.340 0.063 0.000 0.224 282 L C 2.075 178.982 176.870 0.063 0.000 1.145 282 L CA 0.626 55.611 54.840 0.242 0.000 0.834 282 L CB -0.520 41.635 42.059 0.160 0.000 0.944 282 L HN -0.121 nan 8.230 nan 0.000 0.451 283 K N -0.093 120.210 120.400 -0.163 0.000 2.439 283 K HA -0.040 4.318 4.320 0.063 0.000 0.197 283 K C 1.189 177.494 176.600 -0.492 0.000 1.041 283 K CA 0.993 57.050 56.287 -0.383 0.000 0.970 283 K CB -0.118 32.025 32.500 -0.596 0.000 0.773 283 K HN 0.263 nan 8.250 nan 0.000 0.479 284 F N 0.012 119.909 119.950 -0.089 0.000 2.727 284 F HA 0.260 4.825 4.527 0.063 0.000 0.302 284 F C 1.057 176.891 175.800 0.057 0.000 1.097 284 F CA -0.402 57.474 58.000 -0.206 0.000 1.330 284 F CB -0.148 38.384 39.000 -0.780 0.000 1.084 284 F HN -0.100 nan 8.300 nan 0.000 0.578 285 M N 2.320 122.088 119.600 0.280 0.000 2.211 285 M HA 0.271 4.789 4.480 0.063 0.000 0.356 285 M C -0.678 175.721 176.300 0.165 0.000 1.216 285 M CA -0.054 55.420 55.300 0.292 0.000 1.134 285 M CB 0.518 33.258 32.600 0.235 0.000 1.564 285 M HN 0.293 nan 8.290 nan 0.000 0.463 286 N N 3.326 122.119 118.700 0.156 0.000 2.934 286 N HA 0.515 5.293 4.740 0.063 0.000 0.253 286 N C -0.230 175.339 175.510 0.098 0.000 1.466 286 N CA -0.310 52.802 53.050 0.104 0.000 0.858 286 N CB 0.757 39.300 38.487 0.094 0.000 1.459 286 N HN 0.551 nan 8.380 nan 0.000 0.532 287 A N -0.348 122.516 122.820 0.074 0.000 2.032 287 A HA -0.195 4.163 4.320 0.063 0.000 0.221 287 A C 0.939 178.578 177.584 0.091 0.000 1.165 287 A CA 2.127 54.206 52.037 0.070 0.000 0.645 287 A CB -1.070 17.958 19.000 0.047 0.000 0.807 287 A HN 0.776 nan 8.150 nan 0.000 0.453 288 D N -0.176 120.281 120.400 0.096 0.000 2.194 288 D HA -0.075 4.603 4.640 0.063 0.000 0.204 288 D C 0.933 177.334 176.300 0.169 0.000 0.964 288 D CA 1.363 55.431 54.000 0.114 0.000 0.846 288 D CB -0.208 40.644 40.800 0.088 0.000 0.962 288 D HN 0.768 nan 8.370 nan 0.000 0.490 289 N N -0.195 118.586 118.700 0.135 0.000 2.389 289 N HA 0.016 4.794 4.740 0.063 0.000 0.260 289 N C 0.817 176.348 175.510 0.035 0.000 1.191 289 N CA -0.135 52.952 53.050 0.062 0.000 0.885 289 N CB 0.173 38.702 38.487 0.069 0.000 1.162 289 N HN 0.075 nan 8.380 nan 0.000 0.512 290 Q N 0.573 120.453 119.800 0.134 0.000 2.137 290 Q HA -0.138 4.240 4.340 0.063 0.000 0.198 290 Q C 1.074 177.130 176.000 0.092 0.000 0.960 290 Q CA 0.984 56.851 55.803 0.106 0.000 0.847 290 Q CB -0.136 28.672 28.738 0.117 0.000 0.915 290 Q HN 0.722 nan 8.270 nan 0.000 0.448 291 H N -0.568 118.503 119.070 0.002 0.000 2.562 291 H HA 0.036 4.631 4.556 0.065 0.000 0.274 291 H C 0.811 176.132 175.328 -0.013 0.000 1.038 291 H CA 0.458 56.506 56.048 -0.001 0.000 1.161 291 H CB -0.037 29.728 29.762 0.005 0.000 1.318 291 H HN 0.338 nan 8.280 nan 0.000 0.617 292 L N -0.074 120.944 121.223 -0.343 0.000 3.217 292 L HA 0.187 4.565 4.340 0.063 0.000 0.288 292 L C 0.335 177.041 176.870 -0.273 0.000 1.202 292 L CA -0.036 54.598 54.840 -0.344 0.000 1.027 292 L CB 1.200 42.959 42.059 -0.500 0.000 1.427 292 L HN -0.051 nan 8.230 nan 0.000 0.600 293 V N 0.378 120.167 119.914 -0.208 0.000 2.852 293 V HA 0.137 4.295 4.120 0.063 0.000 0.359 293 V C 0.982 177.023 176.094 -0.088 0.000 1.244 293 V CA -0.310 61.853 62.300 -0.228 0.000 1.371 293 V CB -0.089 31.609 31.823 -0.208 0.000 1.491 293 V HN 0.377 nan 8.190 nan 0.000 0.603 294 S N 0.985 116.662 115.700 -0.037 0.000 2.587 294 S HA 0.198 4.706 4.470 0.063 0.000 0.260 294 S C -1.386 173.232 174.600 0.029 0.000 1.353 294 S CA -0.541 57.670 58.200 0.020 0.000 0.995 294 S CB 0.464 63.694 63.200 0.051 0.000 0.912 294 S HN 0.263 nan 8.310 nan 0.000 0.568 295 P HA -0.082 nan 4.420 nan 0.000 0.218 295 P C 1.415 178.763 177.300 0.080 0.000 1.148 295 P CA 1.027 64.167 63.100 0.066 0.000 0.822 295 P CB 0.051 31.792 31.700 0.069 0.000 0.784 296 E N -0.493 119.776 120.200 0.116 0.000 2.072 296 E HA -0.122 4.266 4.350 0.063 0.000 0.191 296 E C 2.069 178.695 176.600 0.042 0.000 0.985 296 E CA 1.383 57.899 56.400 0.195 0.000 0.801 296 E CB -0.855 29.014 29.700 0.282 0.000 0.750 296 E HN 0.161 nan 8.360 nan 0.000 0.452 297 A N 1.560 124.365 122.820 -0.025 0.000 1.902 297 A HA -0.153 4.205 4.320 0.063 0.000 0.217 297 A C 2.199 179.632 177.584 -0.253 0.000 1.181 297 A CA 1.055 52.889 52.037 -0.340 0.000 0.623 297 A CB -0.408 18.480 19.000 -0.187 0.000 0.818 297 A HN 0.114 nan 8.150 nan 0.000 0.443 298 I N 0.317 120.782 120.570 -0.175 0.000 2.226 298 I HA -0.202 4.006 4.170 0.063 0.000 0.245 298 I C 2.166 178.188 176.117 -0.158 0.000 1.100 298 I CA 2.113 63.306 61.300 -0.178 0.000 1.374 298 I CB -1.479 36.528 38.000 0.011 0.000 1.057 298 I HN 0.444 nan 8.210 nan 0.000 0.413 299 D N 0.574 120.956 120.400 -0.031 0.000 2.123 299 D HA -0.277 4.401 4.640 0.063 0.000 0.196 299 D C 2.192 178.466 176.300 -0.043 0.000 0.992 299 D CA 1.165 55.195 54.000 0.051 0.000 0.833 299 D CB -0.142 40.776 40.800 0.197 0.000 0.954 299 D HN 0.188 nan 8.370 nan 0.000 0.455 300 F N 0.625 120.303 119.950 -0.454 0.000 2.102 300 F HA -0.084 4.474 4.527 0.052 0.000 0.298 300 F C 1.920 177.416 175.800 -0.507 0.000 1.105 300 F CA 1.010 58.551 58.000 -0.765 0.000 1.239 300 F CB -0.856 37.375 39.000 -1.281 0.000 0.991 300 F HN 0.103 nan 8.300 nan 0.000 0.474 301 L N 0.947 121.799 121.223 -0.619 0.000 2.042 301 L HA -0.208 4.170 4.340 0.063 0.000 0.210 301 L C 1.996 178.454 176.870 -0.687 0.000 1.076 301 L CA 2.526 56.940 54.840 -0.711 0.000 0.749 301 L CB -1.381 40.250 42.059 -0.713 0.000 0.893 301 L HN 0.290 nan 8.230 nan 0.000 0.432 302 D N -0.717 119.371 120.400 -0.520 0.000 2.182 302 D HA -0.222 4.456 4.640 0.063 0.000 0.201 302 D C 1.881 178.148 176.300 -0.055 0.000 0.986 302 D CA 1.375 55.295 54.000 -0.133 0.000 0.847 302 D CB 0.012 40.897 40.800 0.140 0.000 0.942 302 D HN 0.385 nan 8.370 nan 0.000 0.467 303 K N -0.713 119.597 120.400 -0.149 0.000 2.487 303 K HA 0.110 4.468 4.320 0.063 0.000 0.192 303 K C 1.529 178.038 176.600 -0.152 0.000 1.027 303 K CA 0.115 56.354 56.287 -0.080 0.000 1.054 303 K CB 0.466 32.962 32.500 -0.006 0.000 0.824 303 K HN 0.274 nan 8.250 nan 0.000 0.510 304 L N 0.008 121.041 121.223 -0.316 0.000 2.349 304 L HA 0.112 4.490 4.340 0.063 0.000 0.200 304 L C 0.742 177.500 176.870 -0.186 0.000 1.064 304 L CA 0.174 54.827 54.840 -0.311 0.000 0.821 304 L CB 0.187 41.906 42.059 -0.566 0.000 1.027 304 L HN 0.065 nan 8.230 nan 0.000 0.476 305 L N 2.622 123.690 121.223 -0.259 0.000 2.399 305 L HA 0.190 4.568 4.340 0.063 0.000 0.257 305 L C -0.364 176.601 176.870 0.158 0.000 1.236 305 L CA -0.046 54.661 54.840 -0.222 0.000 1.144 305 L CB -0.428 41.444 42.059 -0.311 0.000 1.379 305 L HN 0.158 nan 8.230 nan 0.000 0.414 306 R N 0.730 121.396 120.500 0.276 0.000 2.670 306 R HA 0.232 4.610 4.340 0.063 0.000 0.289 306 R C 0.219 176.621 176.300 0.170 0.000 0.965 306 R CA -0.784 55.436 56.100 0.200 0.000 0.899 306 R CB 1.419 31.808 30.300 0.148 0.000 1.173 306 R HN 0.172 nan 8.270 nan 0.000 0.456 307 Y N 0.361 120.660 120.300 -0.002 0.000 2.097 307 Y HA -0.200 4.389 4.550 0.064 0.000 0.282 307 Y C 1.158 176.598 175.900 -0.767 0.000 1.152 307 Y CA 1.543 59.362 58.100 -0.467 0.000 1.136 307 Y CB -0.045 38.122 38.460 -0.489 0.000 0.975 307 Y HN 0.471 nan 8.280 nan 0.000 0.498 308 D N 0.412 120.705 120.400 -0.178 0.000 2.349 308 D HA -0.072 4.606 4.640 0.063 0.000 0.266 308 D C 1.325 177.655 176.300 0.051 0.000 1.293 308 D CA 0.110 54.152 54.000 0.070 0.000 0.926 308 D CB 0.077 41.032 40.800 0.259 0.000 1.090 308 D HN 0.457 nan 8.370 nan 0.000 0.502 309 H N 2.899 122.037 119.070 0.114 0.000 2.457 309 H HA -0.147 4.447 4.556 0.062 0.000 0.297 309 H C 0.877 176.285 175.328 0.133 0.000 1.092 309 H CA 0.963 57.071 56.048 0.100 0.000 1.309 309 H CB -0.063 29.739 29.762 0.067 0.000 1.382 309 H HN 0.546 nan 8.280 nan 0.000 0.535 310 Q N 0.554 120.176 119.800 -0.296 0.000 2.297 310 Q HA -0.052 4.326 4.340 0.063 0.000 0.204 310 Q C 1.745 177.759 176.000 0.022 0.000 0.962 310 Q CA 0.815 56.567 55.803 -0.085 0.000 0.879 310 Q CB 0.196 28.892 28.738 -0.070 0.000 0.947 310 Q HN 0.684 nan 8.270 nan 0.000 0.462 311 E N 0.441 120.668 120.200 0.045 0.000 2.230 311 E HA -0.008 4.380 4.350 0.063 0.000 0.192 311 E C 0.071 176.717 176.600 0.077 0.000 0.987 311 E CA -0.078 56.364 56.400 0.071 0.000 0.841 311 E CB 0.328 30.082 29.700 0.090 0.000 0.783 311 E HN 0.229 nan 8.360 nan 0.000 0.481 312 R N 1.124 121.677 120.500 0.089 0.000 2.698 312 R HA 0.095 4.473 4.340 0.063 0.000 0.266 312 R C 0.184 176.527 176.300 0.072 0.000 1.026 312 R CA -0.112 56.037 56.100 0.082 0.000 1.102 312 R CB 0.400 30.769 30.300 0.114 0.000 0.978 312 R HN 0.042 nan 8.270 nan 0.000 0.436 313 L N 1.822 123.079 121.223 0.056 0.000 2.483 313 L HA 0.039 4.417 4.340 0.063 0.000 0.276 313 L C 1.196 178.120 176.870 0.091 0.000 1.213 313 L CA 0.004 54.893 54.840 0.082 0.000 0.843 313 L CB 0.340 42.465 42.059 0.110 0.000 1.107 313 L HN 0.781 nan 8.230 nan 0.000 0.487 314 T N -0.700 113.908 114.554 0.091 0.000 2.816 314 T HA 0.345 4.733 4.350 0.063 0.000 0.282 314 T C 1.135 175.908 174.700 0.121 0.000 0.993 314 T CA -0.233 61.928 62.100 0.101 0.000 0.994 314 T CB 1.434 70.331 68.868 0.049 0.000 1.025 314 T HN 0.636 nan 8.240 nan 0.000 0.529 315 A N 0.414 123.327 122.820 0.155 0.000 1.933 315 A HA 0.021 4.379 4.320 0.063 0.000 0.218 315 A C 2.152 179.760 177.584 0.041 0.000 1.175 315 A CA 1.395 53.485 52.037 0.089 0.000 0.628 315 A CB -1.020 18.008 19.000 0.047 0.000 0.814 315 A HN 0.788 nan 8.150 nan 0.000 0.444 316 L N 0.034 121.294 121.223 0.062 0.000 2.046 316 L HA -0.142 4.236 4.340 0.063 0.000 0.208 316 L C 2.243 179.145 176.870 0.054 0.000 1.077 316 L CA 2.315 57.177 54.840 0.038 0.000 0.747 316 L CB -0.567 41.518 42.059 0.044 0.000 0.896 316 L HN 0.513 nan 8.230 nan 0.000 0.432 317 E N -0.629 119.618 120.200 0.077 0.000 2.077 317 E HA -0.226 4.162 4.350 0.063 0.000 0.193 317 E C 2.183 178.895 176.600 0.187 0.000 0.989 317 E CA 1.094 57.562 56.400 0.113 0.000 0.800 317 E CB -0.321 29.446 29.700 0.111 0.000 0.746 317 E HN 0.639 nan 8.360 nan 0.000 0.452 318 A N 1.278 124.228 122.820 0.216 0.000 1.883 318 A HA -0.232 4.126 4.320 0.063 0.000 0.217 318 A C 2.175 179.904 177.584 0.242 0.000 1.186 318 A CA 1.650 53.910 52.037 0.370 0.000 0.624 318 A CB -0.566 18.668 19.000 0.390 0.000 0.822 318 A HN 0.165 nan 8.150 nan 0.000 0.444 319 M N -0.114 119.509 119.600 0.038 0.000 2.267 319 M HA -0.129 4.389 4.480 0.063 0.000 0.263 319 M C 2.050 178.483 176.300 0.220 0.000 1.063 319 M CA 1.857 57.130 55.300 -0.045 0.000 1.090 319 M CB -0.518 31.969 32.600 -0.189 0.000 1.392 319 M HN 0.702 nan 8.290 nan 0.000 0.422 320 T N -3.650 111.021 114.554 0.194 0.000 3.107 320 T HA -0.009 4.379 4.350 0.063 0.000 0.249 320 T C 0.695 175.507 174.700 0.188 0.000 1.096 320 T CA -0.192 62.011 62.100 0.173 0.000 1.012 320 T CB -0.420 68.511 68.868 0.104 0.000 0.977 320 T HN 0.313 nan 8.240 nan 0.000 0.527 321 H N 2.845 122.018 119.070 0.171 0.000 2.928 321 H HA 0.111 4.697 4.556 0.050 0.000 0.338 321 H C -1.855 173.498 175.328 0.042 0.000 1.047 321 H CA -1.386 54.722 56.048 0.100 0.000 1.435 321 H CB 1.434 31.231 29.762 0.057 0.000 1.428 321 H HN -0.007 nan 8.280 nan 0.000 0.590 322 P HA -0.186 nan 4.420 nan 0.000 0.220 322 P C 1.097 178.428 177.300 0.051 0.000 1.144 322 P CA 1.049 64.124 63.100 -0.042 0.000 0.800 322 P CB -0.251 31.368 31.700 -0.135 0.000 0.772 323 Y N -0.411 119.936 120.300 0.079 0.000 2.241 323 Y HA -0.186 4.394 4.550 0.051 0.000 0.286 323 Y C 1.309 176.870 175.900 -0.565 0.000 1.166 323 Y CA 1.559 59.440 58.100 -0.366 0.000 1.203 323 Y CB -0.790 37.141 38.460 -0.882 0.000 0.977 323 Y HN -0.106 nan 8.280 nan 0.000 0.529 324 F N 0.481 120.319 119.950 -0.188 0.000 2.660 324 F HA 0.110 4.661 4.527 0.041 0.000 0.302 324 F C 1.994 177.624 175.800 -0.283 0.000 1.103 324 F CA 0.169 57.970 58.000 -0.331 0.000 1.340 324 F CB -0.567 38.270 39.000 -0.272 0.000 1.048 324 F HN 0.143 nan 8.300 nan 0.000 0.551 325 Q N 0.759 120.520 119.800 -0.066 0.000 2.152 325 Q HA -0.290 4.088 4.340 0.063 0.000 0.206 325 Q C 1.928 177.887 176.000 -0.068 0.000 0.985 325 Q CA 2.155 57.924 55.803 -0.057 0.000 0.863 325 Q CB -0.715 27.995 28.738 -0.046 0.000 0.904 325 Q HN 0.570 nan 8.270 nan 0.000 0.422 326 Q N 0.094 119.860 119.800 -0.057 0.000 2.119 326 Q HA -0.089 4.289 4.340 0.063 0.000 0.201 326 Q C 2.032 178.058 176.000 0.043 0.000 0.972 326 Q CA 1.571 57.377 55.803 0.005 0.000 0.847 326 Q CB 0.104 28.883 28.738 0.068 0.000 0.903 326 Q HN 0.393 nan 8.270 nan 0.000 0.433 327 V N 1.077 120.981 119.914 -0.016 0.000 2.343 327 V HA -0.274 3.884 4.120 0.063 0.000 0.247 327 V C 2.357 178.301 176.094 -0.249 0.000 1.051 327 V CA 2.034 64.260 62.300 -0.122 0.000 1.036 327 V CB -0.575 31.011 31.823 -0.394 0.000 0.654 327 V HN 0.348 nan 8.190 nan 0.000 0.451 328 R N 0.098 120.401 120.500 -0.328 0.000 2.066 328 R HA -0.091 4.287 4.340 0.063 0.000 0.232 328 R C 2.490 178.734 176.300 -0.094 0.000 1.131 328 R CA 1.445 57.401 56.100 -0.240 0.000 0.955 328 R CB -0.647 29.557 30.300 -0.159 0.000 0.851 328 R HN 0.528 nan 8.270 nan 0.000 0.432 329 A N 1.426 124.205 122.820 -0.068 0.000 1.908 329 A HA -0.146 4.212 4.320 0.063 0.000 0.218 329 A C 2.388 179.954 177.584 -0.030 0.000 1.181 329 A CA 1.813 53.826 52.037 -0.039 0.000 0.627 329 A CB -0.637 18.340 19.000 -0.038 0.000 0.818 329 A HN 0.408 nan 8.150 nan 0.000 0.445 330 A N -0.582 122.225 122.820 -0.022 0.000 1.933 330 A HA -0.170 4.188 4.320 0.063 0.000 0.218 330 A C 2.018 179.603 177.584 0.002 0.000 1.175 330 A CA 1.785 53.816 52.037 -0.009 0.000 0.628 330 A CB -0.493 18.523 19.000 0.026 0.000 0.814 330 A HN 0.679 nan 8.150 nan 0.000 0.444 331 E N 0.020 120.222 120.200 0.004 0.000 2.106 331 E HA -0.117 4.271 4.350 0.063 0.000 0.192 331 E C 0.367 176.976 176.600 0.015 0.000 0.984 331 E CA 0.455 56.869 56.400 0.024 0.000 0.806 331 E CB -0.024 29.696 29.700 0.033 0.000 0.750 331 E HN 0.604 nan 8.360 nan 0.000 0.458 332 N N 0.000 118.701 118.700 0.002 0.000 1.763 332 N HA 0.000 4.778 4.740 0.063 0.000 0.220 332 N CA 0.000 53.051 53.050 0.002 0.000 0.885 332 N CB 0.000 38.487 38.487 0.000 0.000 1.341 332 N HN 0.000 nan 8.380 nan 0.000 0.667