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 1az2_1_A DATA FIRST_RESID 2 DATA SEQUENCE SRLLLNNGAK MPILGLGTWK SPPGQVTEAV KVAIDVGYRH IDCAHVYQNE DATA SEQUENCE NEVGVAIQEK LREQVVKREE LFIVSKLWCT YHEKGLVKGA CQKTLSDLKL DATA SEQUENCE DYLDLYLIHW PTGFKPGKEF FPLDESGNVV PSDTNILDTW AAMEELVDEG DATA SEQUENCE LVKAIGISNF NHLQVEMILN KPGLKYKPAV NQIECHPYLT QEKLIQYCQS DATA SEQUENCE KGIVVTAYSP LGSPDRPYAK PEDPSLLEDP RIKAIAAKHN KTTAQVLIRF DATA SEQUENCE PMQRNLVVIP KSVTPERIAE NFKVFDFELS SQDMTTLLSY NRNWRVAALL DATA SEQUENCE SCTSHKDYPF HEEF 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.555 174.600 -0.075 0.000 1.055 2 S CA 0.000 58.140 58.200 -0.099 0.000 1.107 2 S CB 0.000 63.100 63.200 -0.167 0.000 0.593 3 R N 0.972 121.430 120.500 -0.069 0.000 2.534 3 R HA 0.682 5.022 4.340 -0.000 0.000 0.301 3 R C -1.419 174.838 176.300 -0.071 0.000 0.961 3 R CA -0.540 55.517 56.100 -0.072 0.000 0.871 3 R CB 1.983 32.250 30.300 -0.056 0.000 1.170 3 R HN 0.314 nan 8.270 nan 0.000 0.446 4 L N 3.528 124.697 121.223 -0.089 0.000 2.292 4 L HA 0.316 4.656 4.340 -0.000 0.000 0.284 4 L C 0.307 177.135 176.870 -0.070 0.000 1.065 4 L CA -0.735 54.060 54.840 -0.076 0.000 0.806 4 L CB 0.976 42.987 42.059 -0.079 0.000 1.175 4 L HN 0.355 nan 8.230 nan 0.000 0.431 5 L N 4.903 126.098 121.223 -0.046 0.000 2.462 5 L HA 0.246 4.586 4.340 -0.000 0.000 0.272 5 L C -0.190 176.666 176.870 -0.022 0.000 1.166 5 L CA 0.151 54.974 54.840 -0.029 0.000 0.880 5 L CB 0.701 42.748 42.059 -0.019 0.000 1.142 5 L HN 0.556 nan 8.230 nan 0.000 0.473 6 L N 5.000 126.220 121.223 -0.004 0.000 2.399 6 L HA 0.250 4.589 4.340 -0.000 0.000 0.265 6 L C 1.628 178.514 176.870 0.027 0.000 1.089 6 L CA -0.553 54.297 54.840 0.016 0.000 0.802 6 L CB 1.080 43.170 42.059 0.052 0.000 1.180 6 L HN 0.656 nan 8.230 nan 0.000 0.454 7 N N 0.965 119.684 118.700 0.033 0.000 2.626 7 N HA -0.160 4.580 4.740 -0.000 0.000 0.193 7 N C 0.385 175.929 175.510 0.057 0.000 1.213 7 N CA 0.757 53.830 53.050 0.038 0.000 0.914 7 N CB -0.404 38.104 38.487 0.035 0.000 0.994 7 N HN 0.790 nan 8.380 nan 0.000 0.447 8 N N -1.660 117.076 118.700 0.061 0.000 2.204 8 N HA 0.213 4.952 4.740 -0.000 0.000 0.219 8 N C 1.015 176.552 175.510 0.045 0.000 1.151 8 N CA 0.059 53.146 53.050 0.062 0.000 0.867 8 N CB 0.727 39.252 38.487 0.062 0.000 1.043 8 N HN 0.078 nan 8.380 nan 0.000 0.516 9 G N -0.485 108.337 108.800 0.038 0.000 2.205 9 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.261 9 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.261 9 G C 0.240 175.160 174.900 0.034 0.000 0.980 9 G CA 0.127 45.244 45.100 0.027 0.000 0.632 9 G HN 0.765 nan 8.290 nan 0.000 0.533 10 A N -0.077 122.776 122.820 0.056 0.000 2.327 10 A HA 0.740 5.060 4.320 -0.000 0.000 0.283 10 A C 0.304 177.928 177.584 0.066 0.000 1.127 10 A CA 0.037 52.125 52.037 0.086 0.000 0.810 10 A CB 0.673 19.764 19.000 0.151 0.000 1.066 10 A HN 0.348 nan 8.150 nan 0.000 0.492 11 K N 1.019 121.450 120.400 0.052 0.000 2.130 11 K HA 0.520 4.839 4.320 -0.000 0.000 0.268 11 K C -0.656 175.876 176.600 -0.112 0.000 0.983 11 K CA -0.139 56.137 56.287 -0.019 0.000 0.893 11 K CB 1.489 33.981 32.500 -0.013 0.000 1.066 11 K HN 0.789 nan 8.250 nan 0.000 0.450 12 M N 4.920 124.361 119.600 -0.266 0.000 2.190 12 M HA 0.387 4.867 4.480 -0.000 0.000 0.312 12 M C -2.541 173.566 176.300 -0.322 0.000 0.990 12 M CA -2.146 52.763 55.300 -0.651 0.000 0.927 12 M CB 1.766 33.908 32.600 -0.763 0.000 1.571 12 M HN 0.213 nan 8.290 nan 0.000 0.427 13 P HA 0.088 nan 4.420 nan 0.000 0.266 13 P C 0.476 177.733 177.300 -0.073 0.000 1.215 13 P CA 0.235 63.320 63.100 -0.025 0.000 0.763 13 P CB 0.369 32.138 31.700 0.115 0.000 0.806 14 I N 3.471 123.999 120.570 -0.071 0.000 2.800 14 I HA -0.150 4.020 4.170 -0.000 0.000 0.266 14 I C 0.532 176.583 176.117 -0.111 0.000 1.249 14 I CA 1.101 62.355 61.300 -0.078 0.000 1.458 14 I CB 0.118 38.096 38.000 -0.037 0.000 1.093 14 I HN 0.224 nan 8.210 nan 0.000 0.466 15 L N 0.148 121.306 121.223 -0.108 0.000 2.381 15 L HA 0.776 5.116 4.340 -0.000 0.000 0.274 15 L C -0.252 176.481 176.870 -0.228 0.000 0.988 15 L CA -0.121 54.627 54.840 -0.153 0.000 0.824 15 L CB 1.548 43.572 42.059 -0.058 0.000 1.263 15 L HN -0.088 nan 8.230 nan 0.000 0.410 16 G N 3.662 112.315 108.800 -0.245 0.000 2.708 16 G HA2 0.545 4.505 3.960 -0.000 0.000 0.289 16 G HA3 0.545 4.505 3.960 -0.000 0.000 0.289 16 G C -2.280 172.830 174.900 0.349 0.000 1.416 16 G CA -0.819 44.284 45.100 0.005 0.000 0.829 16 G HN 0.665 nan 8.290 nan 0.000 0.480 17 L N 1.325 122.823 121.223 0.459 0.000 2.280 17 L HA 0.705 5.045 4.340 -0.000 0.000 0.287 17 L C 0.828 177.846 176.870 0.248 0.000 1.023 17 L CA -0.240 54.783 54.840 0.304 0.000 0.819 17 L CB 1.060 43.174 42.059 0.092 0.000 1.212 17 L HN 0.702 nan 8.230 nan 0.000 0.420 18 G N 1.627 110.555 108.800 0.213 0.000 2.467 18 G HA2 0.387 4.347 3.960 -0.000 0.000 0.257 18 G HA3 0.387 4.347 3.960 -0.000 0.000 0.257 18 G C 0.553 175.524 174.900 0.118 0.000 1.227 18 G CA 0.315 45.532 45.100 0.194 0.000 0.835 18 G HN 0.739 nan 8.290 nan 0.000 0.556 19 T N -2.347 112.278 114.554 0.119 0.000 3.043 19 T HA 0.045 4.395 4.350 -0.000 0.000 0.272 19 T C 0.341 174.953 174.700 -0.146 0.000 0.990 19 T CA -0.548 61.585 62.100 0.055 0.000 0.897 19 T CB -0.005 68.968 68.868 0.175 0.000 1.111 19 T HN 0.442 nan 8.240 nan 0.000 0.529 20 W N 3.797 124.634 121.300 -0.771 0.000 2.322 20 W HA 0.381 5.041 4.660 -0.000 0.000 0.328 20 W C 0.501 176.778 176.519 -0.403 0.000 1.395 20 W CA -0.330 56.367 57.345 -1.081 0.000 1.267 20 W CB -0.126 28.658 29.460 -1.127 0.000 1.259 20 W HN 0.396 nan 8.180 nan 0.000 0.560 21 K N 2.275 122.326 120.400 -0.582 0.000 3.467 21 K HA -0.185 4.134 4.320 -0.000 0.000 0.309 21 K C 0.009 176.456 176.600 -0.255 0.000 1.350 21 K CA 0.916 56.878 56.287 -0.542 0.000 0.934 21 K CB -1.769 30.217 32.500 -0.856 0.000 1.312 21 K HN 0.331 nan 8.250 nan 0.000 0.461 22 S N 1.997 117.606 115.700 -0.151 0.000 2.410 22 S HA 0.274 4.744 4.470 -0.000 0.000 0.304 22 S C -2.100 172.484 174.600 -0.026 0.000 1.095 22 S CA -1.221 56.934 58.200 -0.075 0.000 1.089 22 S CB 0.979 64.156 63.200 -0.039 0.000 0.968 22 S HN 0.034 nan 8.310 nan 0.000 0.480 23 P HA 0.175 nan 4.420 nan 0.000 0.269 23 P C -2.277 175.030 177.300 0.012 0.000 1.209 23 P CA -1.380 61.716 63.100 -0.006 0.000 0.776 23 P CB 0.180 31.870 31.700 -0.017 0.000 0.876 24 P HA -0.132 nan 4.420 nan 0.000 0.218 24 P C 1.675 178.987 177.300 0.020 0.000 1.149 24 P CA 1.753 64.872 63.100 0.032 0.000 0.817 24 P CB -0.433 31.290 31.700 0.038 0.000 0.785 25 G N -0.423 108.384 108.800 0.012 0.000 2.422 25 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.218 25 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.218 25 G C 1.525 176.425 174.900 0.001 0.000 1.146 25 G CA 0.521 45.624 45.100 0.006 0.000 0.769 25 G HN 0.316 nan 8.290 nan 0.000 0.547 26 Q N -1.037 118.761 119.800 -0.002 0.000 2.281 26 Q HA 0.276 4.616 4.340 -0.000 0.000 0.215 26 Q C 1.921 177.915 176.000 -0.009 0.000 0.867 26 Q CA -0.167 55.631 55.803 -0.009 0.000 0.940 26 Q CB 1.061 29.790 28.738 -0.016 0.000 1.111 26 Q HN 0.334 nan 8.270 nan 0.000 0.513 27 V N -0.025 119.889 119.914 -0.000 0.000 3.590 27 V HA -0.068 4.052 4.120 -0.000 0.000 0.265 27 V C 1.655 177.754 176.094 0.009 0.000 1.239 27 V CA 1.226 63.529 62.300 0.005 0.000 1.117 27 V CB 0.393 32.230 31.823 0.023 0.000 0.818 27 V HN 0.322 nan 8.190 nan 0.000 0.451 28 T N 0.160 114.719 114.554 0.008 0.000 2.668 28 T HA -0.175 4.175 4.350 -0.000 0.000 0.262 28 T C 1.746 176.443 174.700 -0.005 0.000 1.045 28 T CA 1.917 64.020 62.100 0.005 0.000 1.152 28 T CB -0.088 68.784 68.868 0.006 0.000 0.864 28 T HN 0.444 nan 8.240 nan 0.000 0.419 29 E N 1.029 121.223 120.200 -0.009 0.000 2.204 29 E HA 0.042 4.392 4.350 -0.000 0.000 0.194 29 E C 2.117 178.701 176.600 -0.028 0.000 0.989 29 E CA 0.914 57.304 56.400 -0.015 0.000 0.824 29 E CB -0.425 29.267 29.700 -0.013 0.000 0.756 29 E HN 0.430 nan 8.360 nan 0.000 0.477 30 A N -0.097 122.704 122.820 -0.031 0.000 1.865 30 A HA -0.203 4.117 4.320 -0.000 0.000 0.217 30 A C 2.455 179.993 177.584 -0.077 0.000 1.191 30 A CA 1.841 53.846 52.037 -0.053 0.000 0.623 30 A CB -0.928 18.044 19.000 -0.046 0.000 0.826 30 A HN 0.203 nan 8.150 nan 0.000 0.444 31 V N -0.152 119.732 119.914 -0.051 0.000 2.358 31 V HA -0.263 3.856 4.120 -0.000 0.000 0.246 31 V C 2.495 178.561 176.094 -0.046 0.000 1.047 31 V CA 2.442 64.712 62.300 -0.049 0.000 1.035 31 V CB -0.674 31.145 31.823 -0.008 0.000 0.658 31 V HN 0.563 nan 8.190 nan 0.000 0.452 32 K N -0.416 119.965 120.400 -0.032 0.000 2.032 32 K HA -0.153 4.167 4.320 -0.000 0.000 0.209 32 K C 2.060 178.639 176.600 -0.034 0.000 1.048 32 K CA 1.492 57.765 56.287 -0.024 0.000 0.927 32 K CB -0.529 31.961 32.500 -0.017 0.000 0.712 32 K HN 0.265 nan 8.250 nan 0.000 0.441 33 V N 1.130 121.016 119.914 -0.047 0.000 2.407 33 V HA -0.278 3.842 4.120 -0.000 0.000 0.248 33 V C 2.224 178.267 176.094 -0.084 0.000 1.055 33 V CA 2.014 64.281 62.300 -0.055 0.000 1.049 33 V CB -0.550 31.243 31.823 -0.050 0.000 0.662 33 V HN 0.412 nan 8.190 nan 0.000 0.455 34 A N 0.010 122.737 122.820 -0.154 0.000 1.858 34 A HA -0.196 4.124 4.320 -0.000 0.000 0.216 34 A C 2.142 179.688 177.584 -0.062 0.000 1.190 34 A CA 2.039 53.892 52.037 -0.307 0.000 0.617 34 A CB -0.590 18.066 19.000 -0.573 0.000 0.827 34 A HN 0.484 nan 8.150 nan 0.000 0.443 35 I N 0.006 120.568 120.570 -0.014 0.000 2.194 35 I HA -0.305 3.865 4.170 -0.000 0.000 0.246 35 I C 1.981 178.107 176.117 0.015 0.000 1.093 35 I CA 1.684 63.014 61.300 0.049 0.000 1.355 35 I CB -0.506 37.514 38.000 0.033 0.000 1.046 35 I HN 0.292 nan 8.210 nan 0.000 0.413 36 D N 0.407 120.798 120.400 -0.016 0.000 2.097 36 D HA -0.131 4.509 4.640 -0.000 0.000 0.195 36 D C 2.375 178.635 176.300 -0.067 0.000 0.989 36 D CA 1.187 55.169 54.000 -0.030 0.000 0.827 36 D CB -0.279 40.504 40.800 -0.028 0.000 0.966 36 D HN 0.136 nan 8.370 nan 0.000 0.456 37 V N -0.359 119.505 119.914 -0.083 0.000 2.407 37 V HA -0.045 4.075 4.120 -0.000 0.000 0.248 37 V C 1.811 177.611 176.094 -0.490 0.000 1.055 37 V CA 1.831 64.018 62.300 -0.188 0.000 1.049 37 V CB -0.197 31.584 31.823 -0.072 0.000 0.662 37 V HN 0.491 nan 8.190 nan 0.000 0.455 38 G N -2.811 105.809 108.800 -0.299 0.000 2.731 38 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.219 38 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.219 38 G C -0.334 174.603 174.900 0.061 0.000 0.989 38 G CA -0.667 44.276 45.100 -0.262 0.000 0.871 38 G HN 0.277 nan 8.290 nan 0.000 0.591 39 Y N 1.126 121.425 120.300 -0.001 0.000 2.359 39 Y HA 0.571 5.121 4.550 -0.000 0.000 0.330 39 Y C 1.476 177.472 175.900 0.160 0.000 1.143 39 Y CA -0.232 57.980 58.100 0.186 0.000 1.318 39 Y CB 0.870 39.438 38.460 0.179 0.000 1.234 39 Y HN -0.003 nan 8.280 nan 0.000 0.522 40 R N 2.053 122.768 120.500 0.359 0.000 2.629 40 R HA 0.112 4.452 4.340 -0.000 0.000 0.408 40 R C -1.045 175.480 176.300 0.375 0.000 1.057 40 R CA -0.282 55.992 56.100 0.289 0.000 1.119 40 R CB -0.123 30.305 30.300 0.213 0.000 1.403 40 R HN 0.813 nan 8.270 nan 0.000 0.576 41 H N 0.078 119.326 119.070 0.296 0.000 3.181 41 H HA 0.384 4.940 4.556 -0.000 0.000 0.331 41 H C -1.030 174.471 175.328 0.289 0.000 0.988 41 H CA -0.501 55.739 56.048 0.320 0.000 1.449 41 H CB 0.955 30.890 29.762 0.287 0.000 1.749 41 H HN -0.112 nan 8.280 nan 0.000 0.501 42 I N 4.168 124.926 120.570 0.314 0.000 2.389 42 I HA 0.134 4.304 4.170 -0.000 0.000 0.288 42 I C -0.258 175.980 176.117 0.202 0.000 0.999 42 I CA -0.624 60.835 61.300 0.265 0.000 1.129 42 I CB 1.327 39.417 38.000 0.150 0.000 1.288 42 I HN 0.725 nan 8.210 nan 0.000 0.444 43 D N 5.623 126.200 120.400 0.296 0.000 2.336 43 D HA 0.332 4.972 4.640 -0.000 0.000 0.249 43 D C -0.740 175.710 176.300 0.249 0.000 1.213 43 D CA 0.283 54.434 54.000 0.251 0.000 0.870 43 D CB 0.624 41.621 40.800 0.328 0.000 1.076 43 D HN 0.467 nan 8.370 nan 0.000 0.483 44 C N 2.980 122.373 119.300 0.154 0.000 2.667 44 C HA 1.010 5.470 4.460 -0.000 0.000 0.323 44 C C 0.001 174.942 174.990 -0.082 0.000 1.214 44 C CA -0.616 58.492 59.018 0.150 0.000 1.721 44 C CB 0.899 28.695 27.740 0.093 0.000 2.275 44 C HN 0.762 nan 8.230 nan 0.000 0.491 45 A N -0.309 122.332 122.820 -0.298 0.000 2.606 45 A HA 0.626 4.946 4.320 -0.000 0.000 0.293 45 A C -0.050 177.377 177.584 -0.261 0.000 1.082 45 A CA -0.203 51.484 52.037 -0.583 0.000 0.685 45 A CB 0.537 18.683 19.000 -1.423 0.000 1.284 45 A HN 1.017 nan 8.150 nan 0.000 0.408 46 H N 0.941 119.894 119.070 -0.195 0.000 2.333 46 H HA -0.058 4.497 4.556 -0.000 0.000 0.302 46 H C 1.696 176.920 175.328 -0.173 0.000 1.075 46 H CA 2.797 58.797 56.048 -0.079 0.000 1.348 46 H CB 0.109 29.870 29.762 -0.002 0.000 1.393 46 H HN 0.441 nan 8.280 nan 0.000 0.509 47 V N 0.586 120.116 119.914 -0.640 0.000 2.982 47 V HA -0.229 3.891 4.120 -0.000 0.000 0.265 47 V C 1.285 177.191 176.094 -0.313 0.000 1.122 47 V CA 1.461 63.082 62.300 -1.132 0.000 1.143 47 V CB -0.911 29.945 31.823 -1.612 0.000 0.726 47 V HN 0.485 nan 8.190 nan 0.000 0.507 48 Y N 0.008 120.221 120.300 -0.145 0.000 2.519 48 Y HA 0.149 4.699 4.550 -0.000 0.000 0.287 48 Y C 1.852 177.806 175.900 0.090 0.000 1.128 48 Y CA -0.011 58.134 58.100 0.075 0.000 1.282 48 Y CB -0.634 37.913 38.460 0.145 0.000 1.027 48 Y HN 0.465 nan 8.280 nan 0.000 0.551 49 Q N 0.186 120.091 119.800 0.175 0.000 2.494 49 Q HA -0.284 4.056 4.340 -0.000 0.000 0.266 49 Q C 0.231 176.317 176.000 0.143 0.000 1.053 49 Q CA 0.991 56.881 55.803 0.144 0.000 1.029 49 Q CB -2.088 26.754 28.738 0.173 0.000 1.423 49 Q HN 0.848 nan 8.270 nan 0.000 0.516 50 N N -2.488 116.308 118.700 0.161 0.000 2.116 50 N HA 0.095 4.835 4.740 -0.000 0.000 0.230 50 N C 0.555 176.136 175.510 0.117 0.000 1.326 50 N CA -0.319 52.808 53.050 0.128 0.000 0.867 50 N CB 0.415 38.974 38.487 0.121 0.000 1.174 50 N HN 0.113 nan 8.380 nan 0.000 0.506 51 E N 1.507 121.786 120.200 0.132 0.000 2.160 51 E HA -0.213 4.136 4.350 -0.000 0.000 0.195 51 E C 1.278 177.922 176.600 0.074 0.000 0.991 51 E CA 1.152 57.617 56.400 0.109 0.000 0.810 51 E CB -0.084 29.689 29.700 0.120 0.000 0.742 51 E HN 0.375 nan 8.360 nan 0.000 0.466 52 N N 0.976 119.721 118.700 0.074 0.000 2.043 52 N HA -0.207 4.533 4.740 -0.000 0.000 0.193 52 N C 1.521 177.055 175.510 0.039 0.000 1.037 52 N CA 1.625 54.705 53.050 0.050 0.000 0.851 52 N CB 0.095 38.614 38.487 0.053 0.000 1.027 52 N HN 0.034 nan 8.380 nan 0.000 0.422 53 E N -0.744 119.484 120.200 0.046 0.000 2.152 53 E HA -0.014 4.335 4.350 -0.000 0.000 0.192 53 E C 1.821 178.441 176.600 0.033 0.000 0.983 53 E CA 0.379 56.800 56.400 0.035 0.000 0.818 53 E CB -0.062 29.661 29.700 0.038 0.000 0.758 53 E HN 0.126 nan 8.360 nan 0.000 0.467 54 V N -0.094 119.847 119.914 0.046 0.000 2.970 54 V HA -0.045 4.075 4.120 -0.000 0.000 0.260 54 V C 1.824 177.935 176.094 0.028 0.000 1.100 54 V CA 1.744 64.070 62.300 0.044 0.000 1.122 54 V CB -0.021 31.846 31.823 0.073 0.000 0.721 54 V HN 0.419 nan 8.190 nan 0.000 0.483 55 G N -1.354 107.459 108.800 0.021 0.000 2.887 55 G HA2 -0.018 3.941 3.960 -0.000 0.000 0.211 55 G HA3 -0.018 3.941 3.960 -0.000 0.000 0.211 55 G C 1.421 176.320 174.900 -0.001 0.000 1.152 55 G CA 0.637 45.739 45.100 0.003 0.000 0.769 55 G HN 0.346 nan 8.290 nan 0.000 0.541 56 V N 1.488 121.405 119.914 0.006 0.000 2.548 56 V HA -0.079 4.041 4.120 -0.000 0.000 0.249 56 V C 3.200 179.294 176.094 0.001 0.000 1.055 56 V CA 1.827 64.129 62.300 0.003 0.000 1.065 56 V CB -0.357 31.471 31.823 0.007 0.000 0.681 56 V HN 0.414 nan 8.190 nan 0.000 0.462 57 A N 0.234 123.056 122.820 0.003 0.000 1.933 57 A HA -0.144 4.176 4.320 -0.000 0.000 0.218 57 A C 2.099 179.683 177.584 -0.001 0.000 1.175 57 A CA 1.844 53.881 52.037 0.001 0.000 0.628 57 A CB -0.461 18.541 19.000 0.003 0.000 0.814 57 A HN 0.551 nan 8.150 nan 0.000 0.444 58 I N -1.438 119.130 120.570 -0.003 0.000 2.716 58 I HA -0.131 4.039 4.170 -0.000 0.000 0.259 58 I C 2.414 178.523 176.117 -0.013 0.000 1.172 58 I CA 0.796 62.092 61.300 -0.008 0.000 1.478 58 I CB -0.190 37.798 38.000 -0.020 0.000 1.104 58 I HN 0.200 nan 8.210 nan 0.000 0.439 59 Q N 0.896 120.687 119.800 -0.014 0.000 2.245 59 Q HA -0.120 4.220 4.340 -0.000 0.000 0.201 59 Q C 1.909 177.905 176.000 -0.008 0.000 0.955 59 Q CA 1.221 57.016 55.803 -0.014 0.000 0.870 59 Q CB -0.007 28.723 28.738 -0.014 0.000 0.945 59 Q HN 0.452 nan 8.270 nan 0.000 0.461 60 E N -0.548 119.649 120.200 -0.005 0.000 2.107 60 E HA -0.113 4.237 4.350 -0.000 0.000 0.191 60 E C 1.434 178.033 176.600 -0.002 0.000 0.982 60 E CA 0.741 57.139 56.400 -0.003 0.000 0.809 60 E CB 0.219 29.918 29.700 -0.003 0.000 0.756 60 E HN 0.081 nan 8.360 nan 0.000 0.459 61 K N 0.375 120.775 120.400 -0.001 0.000 2.288 61 K HA -0.033 4.286 4.320 -0.000 0.000 0.201 61 K C 1.990 178.593 176.600 0.004 0.000 1.048 61 K CA 0.672 56.960 56.287 0.003 0.000 0.956 61 K CB -0.050 32.454 32.500 0.007 0.000 0.746 61 K HN 0.227 nan 8.250 nan 0.000 0.461 62 L N 0.161 121.384 121.223 -0.000 0.000 2.127 62 L HA 0.070 4.410 4.340 -0.000 0.000 0.203 62 L C 2.760 179.630 176.870 -0.000 0.000 1.080 62 L CA 0.555 55.395 54.840 -0.001 0.000 0.768 62 L CB -0.343 41.711 42.059 -0.009 0.000 0.924 62 L HN 0.125 nan 8.230 nan 0.000 0.444 63 R N 0.918 121.417 120.500 -0.002 0.000 2.091 63 R HA -0.254 4.086 4.340 -0.000 0.000 0.238 63 R C 2.039 178.339 176.300 0.001 0.000 1.136 63 R CA 2.084 58.184 56.100 -0.001 0.000 0.959 63 R CB -0.087 30.212 30.300 -0.002 0.000 0.856 63 R HN 0.343 nan 8.270 nan 0.000 0.437 64 E N -0.406 119.795 120.200 0.001 0.000 2.427 64 E HA -0.124 4.226 4.350 -0.000 0.000 0.196 64 E C -0.021 176.581 176.600 0.004 0.000 1.028 64 E CA 0.446 56.848 56.400 0.002 0.000 0.864 64 E CB 0.418 30.119 29.700 0.001 0.000 0.813 64 E HN 0.261 nan 8.360 nan 0.000 0.514 65 Q N -2.009 117.794 119.800 0.005 0.000 2.429 65 Q HA -0.198 4.141 4.340 -0.000 0.000 0.232 65 Q C 1.350 177.356 176.000 0.010 0.000 0.724 65 Q CA 0.940 56.747 55.803 0.007 0.000 1.287 65 Q CB -2.370 26.372 28.738 0.006 0.000 1.429 65 Q HN 0.346 nan 8.270 nan 0.000 0.721 66 V N -0.199 119.720 119.914 0.009 0.000 2.287 66 V HA -0.164 3.956 4.120 -0.000 0.000 0.248 66 V C 1.393 177.498 176.094 0.018 0.000 1.053 66 V CA 2.132 64.439 62.300 0.011 0.000 1.027 66 V CB -0.413 31.416 31.823 0.009 0.000 0.646 66 V HN 0.329 nan 8.190 nan 0.000 0.447 67 V N -1.691 118.236 119.914 0.020 0.000 3.007 67 V HA 0.555 4.675 4.120 -0.000 0.000 0.311 67 V C -0.549 175.561 176.094 0.026 0.000 1.120 67 V CA -1.457 60.861 62.300 0.029 0.000 0.980 67 V CB 1.860 33.705 31.823 0.037 0.000 1.033 67 V HN 0.476 nan 8.190 nan 0.000 0.429 68 K N 1.453 121.873 120.400 0.032 0.000 2.090 68 K HA 0.577 4.897 4.320 -0.000 0.000 0.249 68 K C 0.760 177.384 176.600 0.040 0.000 0.995 68 K CA -0.724 55.583 56.287 0.033 0.000 0.914 68 K CB 1.849 34.371 32.500 0.037 0.000 1.057 68 K HN 0.618 nan 8.250 nan 0.000 0.462 69 R N 0.935 121.458 120.500 0.038 0.000 2.159 69 R HA -0.160 4.180 4.340 -0.000 0.000 0.237 69 R C 0.641 176.987 176.300 0.078 0.000 1.131 69 R CA 2.045 58.161 56.100 0.027 0.000 0.982 69 R CB -0.159 30.150 30.300 0.014 0.000 0.868 69 R HN 0.832 nan 8.270 nan 0.000 0.453 70 E N -0.249 120.018 120.200 0.111 0.000 2.447 70 E HA 0.012 4.362 4.350 -0.000 0.000 0.195 70 E C 1.283 177.957 176.600 0.123 0.000 1.028 70 E CA 0.566 57.053 56.400 0.144 0.000 0.876 70 E CB 0.143 29.912 29.700 0.115 0.000 0.885 70 E HN 0.483 nan 8.360 nan 0.000 0.500 71 E N 0.457 120.716 120.200 0.098 0.000 2.152 71 E HA -0.031 4.319 4.350 -0.000 0.000 0.192 71 E C 0.286 176.966 176.600 0.133 0.000 0.983 71 E CA 0.302 56.761 56.400 0.100 0.000 0.818 71 E CB 0.092 29.837 29.700 0.075 0.000 0.758 71 E HN 0.232 nan 8.360 nan 0.000 0.467 72 L N -0.004 121.291 121.223 0.121 0.000 2.475 72 L HA 0.203 4.543 4.340 -0.000 0.000 0.253 72 L C -0.222 176.764 176.870 0.193 0.000 1.198 72 L CA -0.220 54.703 54.840 0.139 0.000 0.814 72 L CB 0.352 42.448 42.059 0.061 0.000 1.134 72 L HN -0.046 nan 8.230 nan 0.000 0.478 73 F N 2.477 122.457 119.950 0.049 0.000 2.949 73 F HA 0.444 4.971 4.527 -0.000 0.000 0.376 73 F C -0.766 174.979 175.800 -0.091 0.000 1.205 73 F CA -0.624 57.377 58.000 0.002 0.000 1.155 73 F CB 0.519 39.538 39.000 0.032 0.000 1.495 73 F HN 0.050 nan 8.300 nan 0.000 0.551 74 I N 5.977 126.326 120.570 -0.369 0.000 2.365 74 I HA 0.420 4.590 4.170 -0.000 0.000 0.291 74 I C -0.250 175.655 176.117 -0.353 0.000 1.004 74 I CA -0.756 60.385 61.300 -0.265 0.000 1.311 74 I CB 1.157 39.029 38.000 -0.212 0.000 1.401 74 I HN 0.138 nan 8.210 nan 0.000 0.491 75 V N 4.836 124.632 119.914 -0.196 0.000 2.680 75 V HA 0.689 4.809 4.120 -0.000 0.000 0.309 75 V C 0.053 176.120 176.094 -0.045 0.000 1.052 75 V CA -0.453 61.770 62.300 -0.128 0.000 0.908 75 V CB 1.930 33.718 31.823 -0.057 0.000 1.001 75 V HN 0.881 nan 8.190 nan 0.000 0.431 76 S N 2.309 118.000 115.700 -0.014 0.000 2.671 76 S HA 0.769 5.239 4.470 -0.000 0.000 0.277 76 S C -1.711 172.754 174.600 -0.226 0.000 1.165 76 S CA -0.857 57.334 58.200 -0.014 0.000 0.822 76 S CB 2.011 65.307 63.200 0.160 0.000 1.150 76 S HN 0.799 nan 8.310 nan 0.000 0.479 77 K N 1.384 121.571 120.400 -0.355 0.000 2.501 77 K HA 0.488 4.808 4.320 -0.000 0.000 0.252 77 K C -1.573 174.829 176.600 -0.330 0.000 0.934 77 K CA -0.778 55.172 56.287 -0.561 0.000 0.797 77 K CB 2.083 34.173 32.500 -0.683 0.000 1.270 77 K HN 0.453 nan 8.250 nan 0.000 0.431 78 L N 3.357 124.354 121.223 -0.377 0.000 2.278 78 L HA 0.300 4.640 4.340 -0.000 0.000 0.287 78 L C -0.223 176.812 176.870 0.276 0.000 1.072 78 L CA -0.237 54.608 54.840 0.008 0.000 0.819 78 L CB 0.397 42.426 42.059 -0.051 0.000 1.176 78 L HN 0.685 nan 8.230 nan 0.000 0.435 79 W N 5.623 127.083 121.300 0.266 0.000 2.129 79 W HA 0.107 4.767 4.660 -0.000 0.000 0.349 79 W C 0.608 177.207 176.519 0.133 0.000 1.279 79 W CA -0.911 56.541 57.345 0.178 0.000 1.306 79 W CB 1.272 30.795 29.460 0.105 0.000 1.140 79 W HN 0.639 nan 8.180 nan 0.000 0.613 80 C N 1.267 119.592 119.300 -1.626 0.000 2.491 80 C HA -0.122 4.338 4.460 -0.000 0.000 0.277 80 C C 2.205 176.678 174.990 -0.861 0.000 1.455 80 C CA 1.321 59.483 59.018 -1.427 0.000 1.758 80 C CB -2.024 24.285 27.740 -2.386 0.000 1.745 80 C HN 0.673 nan 8.230 nan 0.000 0.558 81 T N -3.965 110.255 114.554 -0.557 0.000 3.086 81 T HA 0.117 4.466 4.350 -0.000 0.000 0.250 81 T C 0.285 174.657 174.700 -0.546 0.000 1.074 81 T CA 0.399 62.242 62.100 -0.429 0.000 0.988 81 T CB -0.413 68.280 68.868 -0.292 0.000 0.988 81 T HN 0.532 nan 8.240 nan 0.000 0.530 82 Y N 0.323 120.685 120.300 0.103 0.000 2.669 82 Y HA 0.437 4.986 4.550 -0.000 0.000 0.302 82 Y C 1.386 177.374 175.900 0.145 0.000 1.000 82 Y CA -1.439 56.740 58.100 0.131 0.000 1.222 82 Y CB -0.413 38.131 38.460 0.140 0.000 1.209 82 Y HN 0.376 nan 8.280 nan 0.000 0.571 83 H N -0.005 119.080 119.070 0.024 0.000 2.592 83 H HA 0.074 4.630 4.556 -0.000 0.000 0.265 83 H C 0.200 175.548 175.328 0.033 0.000 0.955 83 H CA 0.058 56.110 56.048 0.005 0.000 1.175 83 H CB 0.886 30.603 29.762 -0.074 0.000 1.433 83 H HN 0.388 nan 8.280 nan 0.000 0.537 84 E N 1.368 121.653 120.200 0.142 0.000 2.354 84 E HA 0.027 4.377 4.350 -0.000 0.000 0.269 84 E C 0.592 177.234 176.600 0.071 0.000 1.036 84 E CA -0.306 56.149 56.400 0.091 0.000 0.876 84 E CB 1.288 31.035 29.700 0.078 0.000 1.009 84 E HN 0.251 nan 8.360 nan 0.000 0.416 85 K N 1.590 122.018 120.400 0.047 0.000 2.173 85 K HA -0.171 4.149 4.320 -0.000 0.000 0.207 85 K C 1.801 178.418 176.600 0.029 0.000 1.046 85 K CA 1.648 57.951 56.287 0.028 0.000 0.929 85 K CB -0.305 32.208 32.500 0.022 0.000 0.720 85 K HN 0.711 nan 8.250 nan 0.000 0.453 86 G N 0.674 109.500 108.800 0.042 0.000 2.464 86 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.217 86 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.217 86 G C 1.315 176.250 174.900 0.058 0.000 1.138 86 G CA 0.189 45.314 45.100 0.041 0.000 0.793 86 G HN 0.017 nan 8.290 nan 0.000 0.539 87 L N 0.613 121.895 121.223 0.098 0.000 2.209 87 L HA 0.148 4.488 4.340 -0.000 0.000 0.207 87 L C 2.958 179.902 176.870 0.124 0.000 1.094 87 L CA 0.478 55.415 54.840 0.162 0.000 0.790 87 L CB -0.616 41.610 42.059 0.278 0.000 0.932 87 L HN 0.052 nan 8.230 nan 0.000 0.447 88 V N 0.027 119.996 119.914 0.091 0.000 2.282 88 V HA -0.365 3.755 4.120 -0.000 0.000 0.249 88 V C 2.625 178.705 176.094 -0.023 0.000 1.057 88 V CA 2.042 64.373 62.300 0.051 0.000 1.032 88 V CB -0.680 31.154 31.823 0.017 0.000 0.645 88 V HN 0.472 nan 8.190 nan 0.000 0.447 89 K N 0.247 120.620 120.400 -0.045 0.000 2.097 89 K HA -0.127 4.193 4.320 -0.000 0.000 0.205 89 K C 2.165 178.695 176.600 -0.117 0.000 1.050 89 K CA 1.487 57.718 56.287 -0.093 0.000 0.938 89 K CB -0.540 31.915 32.500 -0.075 0.000 0.718 89 K HN 0.526 nan 8.250 nan 0.000 0.442 90 G N 0.192 108.940 108.800 -0.087 0.000 2.448 90 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.219 90 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.219 90 G C 1.425 176.201 174.900 -0.207 0.000 1.127 90 G CA 0.872 45.906 45.100 -0.110 0.000 0.766 90 G HN 0.417 nan 8.290 nan 0.000 0.552 91 A N -0.521 122.139 122.820 -0.265 0.000 1.984 91 A HA 0.070 4.390 4.320 -0.000 0.000 0.214 91 A C 2.433 179.831 177.584 -0.309 0.000 1.173 91 A CA 1.372 53.140 52.037 -0.448 0.000 0.673 91 A CB -0.892 17.762 19.000 -0.576 0.000 0.830 91 A HN 0.449 nan 8.150 nan 0.000 0.453 92 C N -0.704 118.426 119.300 -0.284 0.000 2.457 92 C HA -0.051 4.409 4.460 -0.000 0.000 0.278 92 C C 2.629 177.405 174.990 -0.356 0.000 1.309 92 C CA 1.561 60.280 59.018 -0.498 0.000 1.735 92 C CB -1.194 26.146 27.740 -0.666 0.000 1.992 92 C HN 0.683 nan 8.230 nan 0.000 0.493 93 Q N 0.075 119.719 119.800 -0.260 0.000 2.224 93 Q HA -0.154 4.186 4.340 -0.000 0.000 0.203 93 Q C 2.159 178.056 176.000 -0.172 0.000 0.970 93 Q CA 1.373 57.060 55.803 -0.193 0.000 0.865 93 Q CB 0.021 28.671 28.738 -0.147 0.000 0.922 93 Q HN 0.458 nan 8.270 nan 0.000 0.445 94 K N -0.634 119.643 120.400 -0.205 0.000 2.098 94 K HA 0.005 4.325 4.320 -0.000 0.000 0.203 94 K C 1.894 178.401 176.600 -0.155 0.000 1.051 94 K CA 1.448 57.626 56.287 -0.181 0.000 0.957 94 K CB -0.581 31.765 32.500 -0.257 0.000 0.738 94 K HN 0.030 nan 8.250 nan 0.000 0.447 95 T N 1.655 116.094 114.554 -0.193 0.000 2.665 95 T HA -0.129 4.221 4.350 -0.000 0.000 0.268 95 T C 1.629 176.267 174.700 -0.102 0.000 1.035 95 T CA 1.513 63.550 62.100 -0.104 0.000 1.151 95 T CB -0.224 68.598 68.868 -0.077 0.000 0.862 95 T HN 0.132 nan 8.240 nan 0.000 0.438 96 L N 1.142 122.273 121.223 -0.153 0.000 2.275 96 L HA -0.077 4.263 4.340 -0.000 0.000 0.215 96 L C 2.559 179.366 176.870 -0.104 0.000 1.119 96 L CA 1.198 55.950 54.840 -0.146 0.000 0.790 96 L CB -0.361 41.593 42.059 -0.175 0.000 0.919 96 L HN 0.399 nan 8.230 nan 0.000 0.443 97 S N -2.471 113.178 115.700 -0.085 0.000 2.483 97 S HA -0.025 4.445 4.470 -0.000 0.000 0.221 97 S C 1.365 175.946 174.600 -0.032 0.000 1.030 97 S CA -0.035 58.131 58.200 -0.057 0.000 0.925 97 S CB -0.030 63.140 63.200 -0.051 0.000 0.795 97 S HN 0.283 nan 8.310 nan 0.000 0.511 98 D N 2.565 122.953 120.400 -0.019 0.000 2.084 98 D HA 0.024 4.664 4.640 -0.000 0.000 0.196 98 D C 1.918 178.220 176.300 0.003 0.000 0.985 98 D CA 0.970 54.977 54.000 0.012 0.000 0.826 98 D CB -0.439 40.392 40.800 0.051 0.000 0.978 98 D HN 0.326 nan 8.370 nan 0.000 0.456 99 L N 0.043 121.258 121.223 -0.014 0.000 2.201 99 L HA -0.072 4.268 4.340 -0.000 0.000 0.212 99 L C 0.628 177.469 176.870 -0.047 0.000 1.105 99 L CA 0.791 55.614 54.840 -0.028 0.000 0.775 99 L CB -0.346 41.683 42.059 -0.050 0.000 0.913 99 L HN 0.058 nan 8.230 nan 0.000 0.440 100 K N -0.316 120.051 120.400 -0.056 0.000 3.299 100 K HA -0.139 4.181 4.320 -0.000 0.000 0.284 100 K C -0.592 175.958 176.600 -0.083 0.000 1.235 100 K CA 0.238 56.491 56.287 -0.057 0.000 0.833 100 K CB -2.129 30.348 32.500 -0.039 0.000 1.330 100 K HN 0.224 nan 8.250 nan 0.000 0.510 101 L N 0.055 121.208 121.223 -0.118 0.000 2.313 101 L HA 0.351 4.691 4.340 -0.000 0.000 0.268 101 L C 1.340 178.118 176.870 -0.153 0.000 1.010 101 L CA -0.707 54.030 54.840 -0.171 0.000 0.814 101 L CB 1.024 42.927 42.059 -0.261 0.000 1.304 101 L HN 0.110 nan 8.230 nan 0.000 0.441 102 D N -1.355 118.955 120.400 -0.150 0.000 2.392 102 D HA 0.013 4.652 4.640 -0.000 0.000 0.206 102 D C -0.281 176.016 176.300 -0.006 0.000 1.046 102 D CA 0.409 54.371 54.000 -0.063 0.000 0.865 102 D CB 0.127 40.926 40.800 -0.001 0.000 0.969 102 D HN 0.389 nan 8.370 nan 0.000 0.509 103 Y N -1.014 119.218 120.300 -0.114 0.000 2.534 103 Y HA 0.615 5.165 4.550 -0.000 0.000 0.345 103 Y C -1.370 174.434 175.900 -0.160 0.000 1.031 103 Y CA -1.650 56.366 58.100 -0.141 0.000 1.022 103 Y CB 0.968 39.353 38.460 -0.124 0.000 1.292 103 Y HN -0.240 nan 8.280 nan 0.000 0.459 104 L N 2.995 124.150 121.223 -0.113 0.000 2.399 104 L HA 0.410 4.749 4.340 -0.000 0.000 0.265 104 L C -0.102 176.761 176.870 -0.013 0.000 1.089 104 L CA -0.278 54.459 54.840 -0.172 0.000 0.802 104 L CB 1.335 43.297 42.059 -0.162 0.000 1.180 104 L HN 0.823 nan 8.230 nan 0.000 0.454 105 D N 0.497 120.773 120.400 -0.207 0.000 2.202 105 D HA 0.075 4.715 4.640 -0.000 0.000 0.214 105 D C -0.356 175.797 176.300 -0.245 0.000 0.967 105 D CA 0.612 54.447 54.000 -0.274 0.000 0.871 105 D CB 0.274 40.574 40.800 -0.832 0.000 1.020 105 D HN 0.049 nan 8.370 nan 0.000 0.474 106 L N 0.464 121.502 121.223 -0.310 0.000 2.325 106 L HA 0.364 4.704 4.340 -0.000 0.000 0.281 106 L C -1.798 175.084 176.870 0.020 0.000 1.004 106 L CA -1.008 53.801 54.840 -0.051 0.000 0.823 106 L CB 1.080 43.196 42.059 0.094 0.000 1.236 106 L HN -0.053 nan 8.230 nan 0.000 0.415 107 Y N 5.480 125.706 120.300 -0.124 0.000 2.335 107 Y HA 0.574 5.124 4.550 -0.000 0.000 0.339 107 Y C -0.779 175.061 175.900 -0.099 0.000 0.987 107 Y CA -0.793 57.232 58.100 -0.126 0.000 1.140 107 Y CB 1.035 39.404 38.460 -0.151 0.000 1.173 107 Y HN 0.478 nan 8.280 nan 0.000 0.486 108 L N 6.573 127.543 121.223 -0.421 0.000 2.334 108 L HA 0.481 4.820 4.340 -0.000 0.000 0.275 108 L C -0.338 176.287 176.870 -0.408 0.000 1.036 108 L CA -0.994 53.656 54.840 -0.317 0.000 0.807 108 L CB 1.758 43.672 42.059 -0.242 0.000 1.231 108 L HN 0.508 nan 8.230 nan 0.000 0.438 109 I N 1.810 122.258 120.570 -0.204 0.000 2.363 109 I HA 0.012 4.182 4.170 -0.000 0.000 0.292 109 I C 1.244 177.364 176.117 0.004 0.000 1.075 109 I CA -0.071 61.177 61.300 -0.086 0.000 1.333 109 I CB 0.711 38.743 38.000 0.055 0.000 1.415 109 I HN 0.726 nan 8.210 nan 0.000 0.502 110 H N 5.837 124.866 119.070 -0.068 0.000 2.290 110 H HA -0.109 4.447 4.556 -0.000 0.000 0.298 110 H C -0.158 175.045 175.328 -0.208 0.000 1.087 110 H CA 1.672 57.687 56.048 -0.055 0.000 1.291 110 H CB 0.404 30.258 29.762 0.152 0.000 1.369 110 H HN 0.520 nan 8.280 nan 0.000 0.492 111 W N -1.913 119.432 121.300 0.074 0.000 2.902 111 W HA 0.277 4.937 4.660 -0.000 0.000 0.346 111 W C -1.752 174.731 176.519 -0.059 0.000 1.139 111 W CA -2.219 55.081 57.345 -0.075 0.000 1.139 111 W CB 1.161 30.381 29.460 -0.400 0.000 1.439 111 W HN -0.067 nan 8.180 nan 0.000 0.558 112 P HA -0.033 nan 4.420 nan 0.000 0.229 112 P C 0.347 177.500 177.300 -0.246 0.000 1.160 112 P CA 1.018 63.926 63.100 -0.321 0.000 0.777 112 P CB 0.020 31.220 31.700 -0.833 0.000 0.814 113 T N -1.903 112.387 114.554 -0.441 0.000 2.743 113 T HA 0.573 4.923 4.350 -0.000 0.000 0.293 113 T C 0.616 174.579 174.700 -1.228 0.000 0.945 113 T CA -0.815 60.713 62.100 -0.953 0.000 1.030 113 T CB 1.165 69.388 68.868 -1.075 0.000 0.912 113 T HN -0.014 nan 8.240 nan 0.000 0.483 114 G N 3.028 111.333 108.800 -0.826 0.000 2.339 114 G HA2 0.544 4.504 3.960 -0.000 0.000 0.287 114 G HA3 0.544 4.504 3.960 -0.000 0.000 0.287 114 G C -0.833 173.893 174.900 -0.290 0.000 1.163 114 G CA -0.538 44.109 45.100 -0.755 0.000 0.872 114 G HN 0.571 nan 8.290 nan 0.000 0.464 115 F N 0.322 120.036 119.950 -0.394 0.000 2.509 115 F HA 0.506 5.033 4.527 -0.000 0.000 0.334 115 F C 0.841 176.543 175.800 -0.163 0.000 1.060 115 F CA -1.945 55.913 58.000 -0.235 0.000 0.997 115 F CB 1.497 40.304 39.000 -0.320 0.000 1.271 115 F HN 0.281 nan 8.300 nan 0.000 0.488 116 K N 3.909 124.393 120.400 0.141 0.000 2.447 116 K HA 0.089 4.409 4.320 -0.000 0.000 0.281 116 K C -2.458 174.154 176.600 0.020 0.000 1.031 116 K CA -1.230 55.088 56.287 0.051 0.000 1.019 116 K CB 0.205 32.724 32.500 0.032 0.000 0.918 116 K HN 0.157 nan 8.250 nan 0.000 0.476 117 P HA 0.114 nan 4.420 nan 0.000 0.271 117 P C -0.365 176.931 177.300 -0.005 0.000 1.233 117 P CA -0.004 63.066 63.100 -0.050 0.000 0.764 117 P CB 1.187 32.872 31.700 -0.026 0.000 0.825 118 G N 3.121 111.921 108.800 -0.000 0.000 2.494 118 G HA2 0.226 4.186 3.960 -0.000 0.000 0.308 118 G HA3 0.226 4.186 3.960 -0.000 0.000 0.308 118 G C 0.101 175.040 174.900 0.066 0.000 1.263 118 G CA -0.676 44.446 45.100 0.038 0.000 0.840 118 G HN 0.176 nan 8.290 nan 0.000 0.479 119 K N 0.321 120.755 120.400 0.057 0.000 2.167 119 K HA 0.146 4.466 4.320 -0.000 0.000 0.203 119 K C 0.517 177.107 176.600 -0.016 0.000 1.052 119 K CA 0.697 57.011 56.287 0.045 0.000 0.956 119 K CB 0.116 32.623 32.500 0.013 0.000 0.735 119 K HN 0.306 nan 8.250 nan 0.000 0.451 120 E N 0.947 121.152 120.200 0.009 0.000 2.324 120 E HA -0.033 4.317 4.350 -0.000 0.000 0.271 120 E C 0.403 177.126 176.600 0.205 0.000 1.028 120 E CA 0.012 56.425 56.400 0.023 0.000 0.890 120 E CB 0.269 30.002 29.700 0.056 0.000 1.004 120 E HN 0.036 nan 8.360 nan 0.000 0.431 121 F N 0.970 121.012 119.950 0.154 0.000 2.216 121 F HA -0.078 4.449 4.527 -0.000 0.000 0.300 121 F C 1.053 176.989 175.800 0.225 0.000 1.085 121 F CA 0.721 58.855 58.000 0.222 0.000 1.326 121 F CB -0.213 38.739 39.000 -0.081 0.000 1.027 121 F HN 0.308 nan 8.300 nan 0.000 0.497 122 F N 0.957 121.122 119.950 0.358 0.000 2.564 122 F HA 0.384 4.911 4.527 -0.000 0.000 0.361 122 F C -2.311 173.438 175.800 -0.085 0.000 1.161 122 F CA -3.003 55.031 58.000 0.057 0.000 1.198 122 F CB 0.225 39.243 39.000 0.029 0.000 1.424 122 F HN -0.273 nan 8.300 nan 0.000 0.517 123 P HA 0.204 nan 4.420 nan 0.000 0.268 123 P C -0.681 176.579 177.300 -0.067 0.000 1.205 123 P CA 0.163 63.245 63.100 -0.030 0.000 0.771 123 P CB 0.930 32.611 31.700 -0.030 0.000 0.858 124 L N 1.893 123.096 121.223 -0.033 0.000 2.354 124 L HA 0.482 4.822 4.340 -0.000 0.000 0.264 124 L C 0.497 177.348 176.870 -0.031 0.000 1.008 124 L CA -1.068 53.748 54.840 -0.041 0.000 0.819 124 L CB 1.919 43.960 42.059 -0.030 0.000 1.339 124 L HN 0.380 nan 8.230 nan 0.000 0.420 125 D N -0.099 120.280 120.400 -0.034 0.000 2.511 125 D HA 0.098 4.738 4.640 -0.000 0.000 0.276 125 D C 0.546 176.833 176.300 -0.023 0.000 1.220 125 D CA -0.423 53.561 54.000 -0.026 0.000 1.077 125 D CB 0.534 41.318 40.800 -0.027 0.000 1.126 125 D HN 0.574 nan 8.370 nan 0.000 0.583 126 E N -0.866 119.323 120.200 -0.019 0.000 2.427 126 E HA -0.015 4.335 4.350 -0.000 0.000 0.196 126 E C 1.399 177.987 176.600 -0.019 0.000 1.028 126 E CA 0.648 57.038 56.400 -0.017 0.000 0.864 126 E CB -0.580 29.112 29.700 -0.014 0.000 0.813 126 E HN 0.231 nan 8.360 nan 0.000 0.514 127 S N -0.177 115.510 115.700 -0.023 0.000 2.561 127 S HA 0.248 4.718 4.470 -0.000 0.000 0.225 127 S C 1.575 176.157 174.600 -0.029 0.000 0.977 127 S CA 0.571 58.756 58.200 -0.024 0.000 0.926 127 S CB -0.063 63.121 63.200 -0.026 0.000 0.769 127 S HN 0.664 nan 8.310 nan 0.000 0.533 128 G N 2.399 111.181 108.800 -0.031 0.000 2.194 128 G HA2 -0.240 3.719 3.960 -0.000 0.000 0.236 128 G HA3 -0.240 3.719 3.960 -0.000 0.000 0.236 128 G C -0.072 174.799 174.900 -0.048 0.000 0.987 128 G CA -0.056 45.022 45.100 -0.036 0.000 0.635 128 G HN 0.632 nan 8.290 nan 0.000 0.520 129 N N 0.116 118.787 118.700 -0.049 0.000 2.463 129 N HA 0.456 5.196 4.740 -0.000 0.000 0.270 129 N C -0.109 175.356 175.510 -0.074 0.000 1.205 129 N CA -0.435 52.579 53.050 -0.061 0.000 0.974 129 N CB 2.179 40.635 38.487 -0.053 0.000 1.197 129 N HN 0.047 nan 8.380 nan 0.000 0.504 130 V N 1.507 121.361 119.914 -0.099 0.000 2.470 130 V HA 0.028 4.148 4.120 -0.000 0.000 0.276 130 V C 0.273 176.285 176.094 -0.137 0.000 1.040 130 V CA -0.505 61.691 62.300 -0.173 0.000 1.008 130 V CB 1.119 32.768 31.823 -0.291 0.000 0.990 130 V HN 0.406 nan 8.190 nan 0.000 0.477 131 V N 9.901 129.737 119.914 -0.131 0.000 2.508 131 V HA 0.261 4.381 4.120 -0.000 0.000 0.281 131 V C -1.860 174.251 176.094 0.029 0.000 1.041 131 V CA -1.110 61.159 62.300 -0.051 0.000 1.016 131 V CB 1.289 33.092 31.823 -0.034 0.000 0.984 131 V HN 0.774 nan 8.190 nan 0.000 0.478 132 P HA 0.298 nan 4.420 nan 0.000 0.293 132 P C -0.698 176.659 177.300 0.096 0.000 1.291 132 P CA -0.587 62.617 63.100 0.174 0.000 0.867 132 P CB 1.728 33.391 31.700 -0.061 0.000 1.074 133 S N 0.882 116.652 115.700 0.117 0.000 2.537 133 S HA 0.129 4.598 4.470 -0.000 0.000 0.275 133 S C 1.214 175.840 174.600 0.043 0.000 1.272 133 S CA -0.557 57.675 58.200 0.053 0.000 1.050 133 S CB 0.017 63.236 63.200 0.031 0.000 0.961 133 S HN 0.469 nan 8.310 nan 0.000 0.496 134 D N 2.416 122.829 120.400 0.021 0.000 2.378 134 D HA -0.073 4.567 4.640 -0.000 0.000 0.227 134 D C 1.004 177.324 176.300 0.034 0.000 1.012 134 D CA 0.158 54.164 54.000 0.010 0.000 0.905 134 D CB -0.833 39.967 40.800 0.001 0.000 0.895 134 D HN 0.553 nan 8.370 nan 0.000 0.532 135 T N 0.146 114.735 114.554 0.058 0.000 2.855 135 T HA 0.067 4.417 4.350 -0.000 0.000 0.322 135 T C 0.461 175.220 174.700 0.098 0.000 1.088 135 T CA -0.584 61.565 62.100 0.081 0.000 1.104 135 T CB 0.962 69.897 68.868 0.112 0.000 0.996 135 T HN 0.352 nan 8.240 nan 0.000 0.549 136 N N 2.164 120.919 118.700 0.092 0.000 2.815 136 N HA 0.289 5.029 4.740 -0.000 0.000 0.315 136 N C 1.047 176.623 175.510 0.110 0.000 1.320 136 N CA -1.024 52.080 53.050 0.091 0.000 0.846 136 N CB 1.237 39.758 38.487 0.057 0.000 1.344 136 N HN 0.560 nan 8.380 nan 0.000 0.593 137 I N 0.066 120.694 120.570 0.097 0.000 2.315 137 I HA -0.146 4.024 4.170 -0.000 0.000 0.248 137 I C 2.160 178.384 176.117 0.179 0.000 1.117 137 I CA 0.818 62.201 61.300 0.139 0.000 1.404 137 I CB -0.098 37.974 38.000 0.120 0.000 1.071 137 I HN 0.383 nan 8.210 nan 0.000 0.419 138 L N -0.082 121.223 121.223 0.137 0.000 2.131 138 L HA -0.150 4.190 4.340 -0.000 0.000 0.206 138 L C 2.037 179.013 176.870 0.177 0.000 1.087 138 L CA 1.036 55.974 54.840 0.163 0.000 0.767 138 L CB -0.627 41.489 42.059 0.095 0.000 0.917 138 L HN 0.232 nan 8.230 nan 0.000 0.441 139 D N -0.124 120.347 120.400 0.118 0.000 2.097 139 D HA -0.149 4.490 4.640 -0.000 0.000 0.195 139 D C 2.096 178.441 176.300 0.074 0.000 0.989 139 D CA 1.706 55.759 54.000 0.088 0.000 0.827 139 D CB -0.163 40.678 40.800 0.067 0.000 0.966 139 D HN 0.211 nan 8.370 nan 0.000 0.456 140 T N 0.029 114.621 114.554 0.065 0.000 2.915 140 T HA -0.149 4.201 4.350 -0.000 0.000 0.269 140 T C 1.656 176.365 174.700 0.015 0.000 1.071 140 T CA 0.523 62.611 62.100 -0.020 0.000 1.132 140 T CB -0.151 68.600 68.868 -0.195 0.000 0.878 140 T HN 0.366 nan 8.240 nan 0.000 0.479 141 W N 1.759 123.042 121.300 -0.028 0.000 2.409 141 W HA 0.043 4.703 4.660 -0.000 0.000 0.299 141 W C 2.435 178.965 176.519 0.017 0.000 1.203 141 W CA 0.861 58.201 57.345 -0.007 0.000 1.298 141 W CB -0.285 29.183 29.460 0.013 0.000 1.127 141 W HN 0.282 nan 8.180 nan 0.000 0.528 142 A N 0.676 123.513 122.820 0.028 0.000 2.070 142 A HA -0.016 4.304 4.320 -0.000 0.000 0.220 142 A C 2.039 179.575 177.584 -0.080 0.000 1.159 142 A CA 1.945 53.971 52.037 -0.019 0.000 0.656 142 A CB -0.990 18.044 19.000 0.057 0.000 0.800 142 A HN 0.254 nan 8.150 nan 0.000 0.453 143 A N -1.173 121.594 122.820 -0.088 0.000 2.067 143 A HA 0.088 4.408 4.320 -0.000 0.000 0.217 143 A C 2.093 179.584 177.584 -0.154 0.000 1.156 143 A CA 1.353 53.335 52.037 -0.091 0.000 0.683 143 A CB -0.297 18.672 19.000 -0.051 0.000 0.808 143 A HN 0.450 nan 8.150 nan 0.000 0.455 144 M N -1.334 118.103 119.600 -0.272 0.000 2.466 144 M HA 0.049 4.529 4.480 -0.000 0.000 0.265 144 M C 1.666 177.698 176.300 -0.446 0.000 1.122 144 M CA 0.743 55.829 55.300 -0.357 0.000 1.157 144 M CB -0.786 31.500 32.600 -0.523 0.000 1.352 144 M HN 0.465 nan 8.290 nan 0.000 0.464 145 E N 1.275 121.170 120.200 -0.507 0.000 2.333 145 E HA -0.204 4.146 4.350 -0.000 0.000 0.198 145 E C 0.571 177.112 176.600 -0.098 0.000 1.007 145 E CA 1.170 57.404 56.400 -0.276 0.000 0.845 145 E CB 0.182 29.818 29.700 -0.106 0.000 0.766 145 E HN 0.618 nan 8.360 nan 0.000 0.507 146 E N -1.280 118.842 120.200 -0.130 0.000 2.714 146 E HA 0.035 4.385 4.350 -0.000 0.000 0.219 146 E C 1.114 177.643 176.600 -0.118 0.000 0.979 146 E CA -0.174 56.180 56.400 -0.077 0.000 1.092 146 E CB 0.040 29.729 29.700 -0.019 0.000 1.049 146 E HN -0.035 nan 8.360 nan 0.000 0.487 147 L N 0.719 121.842 121.223 -0.166 0.000 2.083 147 L HA -0.098 4.241 4.340 -0.000 0.000 0.209 147 L C 2.045 178.794 176.870 -0.202 0.000 1.083 147 L CA 1.165 55.896 54.840 -0.181 0.000 0.752 147 L CB -0.598 41.338 42.059 -0.204 0.000 0.899 147 L HN 0.216 nan 8.230 nan 0.000 0.433 148 V N -0.402 119.347 119.914 -0.275 0.000 2.407 148 V HA -0.259 3.861 4.120 -0.000 0.000 0.248 148 V C 1.909 177.873 176.094 -0.217 0.000 1.055 148 V CA 1.718 63.810 62.300 -0.347 0.000 1.049 148 V CB -0.551 30.819 31.823 -0.755 0.000 0.662 148 V HN 0.399 nan 8.190 nan 0.000 0.455 149 D N -0.376 119.945 120.400 -0.132 0.000 2.323 149 D HA -0.051 4.589 4.640 -0.000 0.000 0.209 149 D C 1.981 178.248 176.300 -0.056 0.000 0.973 149 D CA 0.551 54.525 54.000 -0.044 0.000 0.874 149 D CB -0.030 40.783 40.800 0.021 0.000 0.930 149 D HN 0.563 nan 8.370 nan 0.000 0.521 150 E N -0.105 120.047 120.200 -0.080 0.000 2.474 150 E HA 0.180 4.530 4.350 -0.000 0.000 0.194 150 E C 1.089 177.642 176.600 -0.079 0.000 1.041 150 E CA 0.362 56.719 56.400 -0.072 0.000 0.874 150 E CB 0.589 30.242 29.700 -0.078 0.000 0.914 150 E HN 0.184 nan 8.360 nan 0.000 0.498 151 G N 1.921 110.662 108.800 -0.099 0.000 2.147 151 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.244 151 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.244 151 G C 0.787 175.634 174.900 -0.088 0.000 1.005 151 G CA 0.385 45.423 45.100 -0.102 0.000 0.713 151 G HN 0.272 nan 8.290 nan 0.000 0.515 152 L N -0.832 120.328 121.223 -0.106 0.000 2.162 152 L HA 0.264 4.604 4.340 -0.000 0.000 0.205 152 L C 1.573 178.382 176.870 -0.101 0.000 1.086 152 L CA 1.388 56.163 54.840 -0.109 0.000 0.778 152 L CB -0.142 41.815 42.059 -0.171 0.000 0.928 152 L HN 0.515 nan 8.230 nan 0.000 0.446 153 V N -3.986 115.849 119.914 -0.132 0.000 2.823 153 V HA 0.412 4.532 4.120 -0.000 0.000 0.312 153 V C 0.427 176.451 176.094 -0.117 0.000 1.072 153 V CA -0.852 61.384 62.300 -0.106 0.000 0.937 153 V CB 2.296 34.035 31.823 -0.139 0.000 1.013 153 V HN -0.074 nan 8.190 nan 0.000 0.430 154 K N 2.442 122.798 120.400 -0.074 0.000 2.186 154 K HA 0.633 4.953 4.320 -0.000 0.000 0.202 154 K C 0.576 177.114 176.600 -0.103 0.000 1.052 154 K CA 1.370 57.591 56.287 -0.111 0.000 0.965 154 K CB 0.270 32.723 32.500 -0.078 0.000 0.746 154 K HN 1.182 nan 8.250 nan 0.000 0.457 155 A N 0.248 123.021 122.820 -0.077 0.000 2.594 155 A HA 0.653 4.973 4.320 -0.000 0.000 0.295 155 A C -1.325 176.230 177.584 -0.047 0.000 1.071 155 A CA -0.923 51.086 52.037 -0.047 0.000 0.685 155 A CB 0.925 19.960 19.000 0.057 0.000 1.285 155 A HN 0.168 nan 8.150 nan 0.000 0.405 156 I N -0.806 119.738 120.570 -0.044 0.000 2.689 156 I HA 0.959 5.129 4.170 -0.000 0.000 0.299 156 I C 0.204 176.392 176.117 0.119 0.000 1.059 156 I CA -0.721 60.549 61.300 -0.049 0.000 1.055 156 I CB 2.170 39.981 38.000 -0.316 0.000 1.243 156 I HN 0.857 nan 8.210 nan 0.000 0.425 157 G N 4.591 113.446 108.800 0.091 0.000 3.058 157 G HA2 0.851 4.811 3.960 -0.000 0.000 0.282 157 G HA3 0.851 4.811 3.960 -0.000 0.000 0.282 157 G C -1.065 173.843 174.900 0.013 0.000 1.248 157 G CA -0.878 44.283 45.100 0.101 0.000 0.822 157 G HN 0.922 nan 8.290 nan 0.000 0.579 158 I N -2.894 117.575 120.570 -0.168 0.000 3.093 158 I HA 0.783 4.953 4.170 -0.000 0.000 0.308 158 I C -1.062 174.899 176.117 -0.259 0.000 1.303 158 I CA -1.045 60.012 61.300 -0.405 0.000 0.975 158 I CB 2.159 39.466 38.000 -1.154 0.000 1.286 158 I HN 0.500 nan 8.210 nan 0.000 0.459 159 S N 1.835 117.448 115.700 -0.144 0.000 2.614 159 S HA 0.531 5.001 4.470 -0.000 0.000 0.288 159 S C -0.498 174.102 174.600 0.000 0.000 1.137 159 S CA -0.412 57.748 58.200 -0.066 0.000 0.992 159 S CB 0.556 63.679 63.200 -0.129 0.000 1.026 159 S HN 0.926 nan 8.310 nan 0.000 0.486 160 N N 1.443 120.167 118.700 0.040 0.000 2.816 160 N HA -0.142 4.598 4.740 -0.000 0.000 0.247 160 N C -1.510 174.082 175.510 0.136 0.000 1.100 160 N CA 0.423 53.477 53.050 0.008 0.000 0.687 160 N CB -1.301 36.890 38.487 -0.493 0.000 1.003 160 N HN 0.337 nan 8.380 nan 0.000 0.554 161 F N 1.876 121.765 119.950 -0.103 0.000 2.408 161 F HA 0.297 4.823 4.527 -0.000 0.000 0.344 161 F C 1.378 177.131 175.800 -0.079 0.000 1.112 161 F CA -1.588 56.347 58.000 -0.109 0.000 1.096 161 F CB 0.532 39.468 39.000 -0.105 0.000 1.129 161 F HN 0.101 nan 8.300 nan 0.000 0.486 162 N N 2.746 121.417 118.700 -0.049 0.000 2.424 162 N HA -0.004 4.736 4.740 -0.000 0.000 0.257 162 N C 1.325 176.686 175.510 -0.248 0.000 1.250 162 N CA -0.421 52.561 53.050 -0.113 0.000 0.946 162 N CB 0.598 38.991 38.487 -0.157 0.000 1.175 162 N HN 0.761 nan 8.380 nan 0.000 0.477 163 H N 0.818 119.560 119.070 -0.547 0.000 2.426 163 H HA -0.136 4.419 4.556 -0.000 0.000 0.298 163 H C 1.519 176.510 175.328 -0.561 0.000 1.107 163 H CA 1.283 56.851 56.048 -0.800 0.000 1.298 163 H CB -0.288 28.584 29.762 -1.483 0.000 1.377 163 H HN 0.605 nan 8.280 nan 0.000 0.519 164 L N 0.544 121.017 121.223 -1.249 0.000 2.093 164 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 164 L C 3.140 179.784 176.870 -0.376 0.000 1.085 164 L CA 1.250 55.588 54.840 -0.838 0.000 0.755 164 L CB -0.313 41.338 42.059 -0.680 0.000 0.904 164 L HN 0.268 nan 8.230 nan 0.000 0.435 165 Q N -0.949 118.681 119.800 -0.284 0.000 2.084 165 Q HA -0.201 4.139 4.340 -0.000 0.000 0.202 165 Q C 2.291 178.344 176.000 0.087 0.000 0.978 165 Q CA 1.604 57.334 55.803 -0.122 0.000 0.844 165 Q CB -0.130 28.449 28.738 -0.264 0.000 0.898 165 Q HN 0.347 nan 8.270 nan 0.000 0.426 166 V N 1.329 121.301 119.914 0.096 0.000 2.343 166 V HA -0.242 3.878 4.120 -0.000 0.000 0.247 166 V C 2.084 178.188 176.094 0.017 0.000 1.051 166 V CA 1.696 64.050 62.300 0.091 0.000 1.036 166 V CB -0.495 31.466 31.823 0.230 0.000 0.654 166 V HN 0.356 nan 8.190 nan 0.000 0.451 167 E N -0.428 119.778 120.200 0.010 0.000 2.085 167 E HA -0.244 4.106 4.350 -0.000 0.000 0.194 167 E C 2.273 178.843 176.600 -0.050 0.000 0.994 167 E CA 1.494 57.894 56.400 -0.001 0.000 0.801 167 E CB -0.266 29.401 29.700 -0.055 0.000 0.743 167 E HN 0.533 nan 8.360 nan 0.000 0.453 168 M N 0.123 119.680 119.600 -0.071 0.000 2.088 168 M HA -0.250 4.230 4.480 -0.000 0.000 0.256 168 M C 2.407 178.650 176.300 -0.096 0.000 1.071 168 M CA 1.584 56.844 55.300 -0.068 0.000 1.097 168 M CB -0.603 31.965 32.600 -0.054 0.000 1.315 168 M HN 0.090 nan 8.290 nan 0.000 0.406 169 I N 0.230 120.694 120.570 -0.176 0.000 2.226 169 I HA -0.279 3.891 4.170 -0.000 0.000 0.245 169 I C 2.280 178.255 176.117 -0.236 0.000 1.100 169 I CA 1.227 62.319 61.300 -0.347 0.000 1.374 169 I CB -0.600 36.936 38.000 -0.772 0.000 1.057 169 I HN 0.242 nan 8.210 nan 0.000 0.413 170 L N 0.590 121.714 121.223 -0.165 0.000 1.989 170 L HA -0.201 4.139 4.340 -0.000 0.000 0.211 170 L C 0.758 177.597 176.870 -0.052 0.000 1.071 170 L CA 1.381 56.166 54.840 -0.092 0.000 0.749 170 L CB -0.834 41.199 42.059 -0.042 0.000 0.890 170 L HN 0.422 nan 8.230 nan 0.000 0.431 171 N N 1.398 120.075 118.700 -0.039 0.000 3.324 171 N HA 0.073 4.812 4.740 -0.000 0.000 0.302 171 N C -0.379 175.117 175.510 -0.023 0.000 1.360 171 N CA 0.006 53.043 53.050 -0.022 0.000 1.190 171 N CB 0.529 39.010 38.487 -0.011 0.000 1.462 171 N HN 0.311 nan 8.380 nan 0.000 0.532 172 K N 1.889 122.274 120.400 -0.024 0.000 2.394 172 K HA 0.327 4.647 4.320 -0.000 0.000 0.260 172 K C -2.749 173.859 176.600 0.012 0.000 0.967 172 K CA -1.612 54.674 56.287 -0.002 0.000 0.855 172 K CB 1.908 34.410 32.500 0.003 0.000 1.101 172 K HN -0.000 nan 8.250 nan 0.000 0.433 173 P HA 0.051 nan 4.420 nan 0.000 0.268 173 P C 0.546 177.858 177.300 0.019 0.000 1.204 173 P CA 0.831 63.938 63.100 0.011 0.000 0.768 173 P CB 0.837 32.543 31.700 0.009 0.000 0.842 174 G N 2.452 111.258 108.800 0.010 0.000 2.199 174 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.254 174 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.254 174 G C 0.235 175.144 174.900 0.015 0.000 0.982 174 G CA -0.165 44.940 45.100 0.008 0.000 0.632 174 G HN 0.624 nan 8.290 nan 0.000 0.529 175 L N 1.470 122.713 121.223 0.034 0.000 2.865 175 L HA 0.090 4.430 4.340 -0.000 0.000 0.283 175 L C 1.690 178.564 176.870 0.006 0.000 1.101 175 L CA 1.865 56.745 54.840 0.067 0.000 1.061 175 L CB 0.316 42.394 42.059 0.031 0.000 1.437 175 L HN 0.567 nan 8.230 nan 0.000 0.460 176 K N 4.546 124.926 120.400 -0.033 0.000 2.166 176 K HA -0.015 4.305 4.320 -0.000 0.000 0.201 176 K C -0.531 175.775 176.600 -0.489 0.000 1.052 176 K CA 0.693 56.805 56.287 -0.292 0.000 0.969 176 K CB 0.250 32.526 32.500 -0.374 0.000 0.761 176 K HN 0.443 nan 8.250 nan 0.000 0.459 177 Y N 1.252 121.664 120.300 0.185 0.000 2.338 177 Y HA 0.342 4.892 4.550 -0.000 0.000 0.333 177 Y C -0.631 175.472 175.900 0.338 0.000 0.968 177 Y CA -1.295 56.930 58.100 0.207 0.000 1.123 177 Y CB 1.714 40.263 38.460 0.148 0.000 1.165 177 Y HN -0.179 nan 8.280 nan 0.000 0.452 178 K N 5.325 125.926 120.400 0.335 0.000 2.218 178 K HA 0.304 4.624 4.320 -0.000 0.000 0.276 178 K C -2.450 174.329 176.600 0.297 0.000 1.022 178 K CA -1.799 54.616 56.287 0.214 0.000 0.946 178 K CB 0.600 33.151 32.500 0.086 0.000 1.000 178 K HN 0.332 nan 8.250 nan 0.000 0.468 179 P HA -0.160 nan 4.420 nan 0.000 0.255 179 P C -0.559 176.786 177.300 0.075 0.000 1.151 179 P CA 0.495 63.648 63.100 0.089 0.000 0.767 179 P CB 0.509 32.092 31.700 -0.196 0.000 0.736 180 A N 3.875 126.762 122.820 0.112 0.000 2.072 180 A HA 0.203 4.523 4.320 -0.000 0.000 0.216 180 A C 0.708 178.318 177.584 0.042 0.000 1.156 180 A CA 0.896 52.979 52.037 0.077 0.000 0.701 180 A CB 0.354 19.416 19.000 0.103 0.000 0.816 180 A HN 0.433 nan 8.150 nan 0.000 0.458 181 V N 0.494 120.426 119.914 0.030 0.000 2.775 181 V HA 0.182 4.301 4.120 -0.000 0.000 0.295 181 V C -1.238 174.839 176.094 -0.028 0.000 1.226 181 V CA -0.867 61.442 62.300 0.016 0.000 0.934 181 V CB 1.790 33.649 31.823 0.060 0.000 1.056 181 V HN 0.527 nan 8.190 nan 0.000 0.436 182 N N 4.265 122.941 118.700 -0.039 0.000 2.501 182 N HA 0.364 5.104 4.740 -0.000 0.000 0.245 182 N C -0.478 175.031 175.510 -0.001 0.000 0.974 182 N CA -0.422 52.593 53.050 -0.058 0.000 0.941 182 N CB 1.432 39.891 38.487 -0.047 0.000 1.122 182 N HN 0.826 nan 8.380 nan 0.000 0.507 183 Q N 4.432 124.244 119.800 0.020 0.000 2.259 183 Q HA 0.455 4.795 4.340 -0.000 0.000 0.249 183 Q C -0.764 175.307 176.000 0.118 0.000 0.914 183 Q CA -0.368 55.490 55.803 0.093 0.000 0.904 183 Q CB 0.817 29.640 28.738 0.142 0.000 1.213 183 Q HN 0.700 nan 8.270 nan 0.000 0.428 184 I N -1.253 119.345 120.570 0.047 0.000 3.004 184 I HA 0.465 4.635 4.170 -0.000 0.000 0.305 184 I C -0.882 174.689 176.117 -0.910 0.000 1.312 184 I CA -1.152 60.011 61.300 -0.228 0.000 0.992 184 I CB 1.893 39.811 38.000 -0.138 0.000 1.282 184 I HN 0.591 nan 8.210 nan 0.000 0.449 185 E N 2.135 121.540 120.200 -1.325 0.000 2.390 185 E HA 0.463 4.813 4.350 -0.000 0.000 0.261 185 E C -1.525 174.716 176.600 -0.597 0.000 1.076 185 E CA -0.313 55.381 56.400 -1.178 0.000 0.905 185 E CB 1.456 30.696 29.700 -0.766 0.000 0.984 185 E HN 0.800 nan 8.360 nan 0.000 0.427 186 C N 5.669 124.651 119.300 -0.531 0.000 3.181 186 C HA 0.273 4.733 4.460 -0.000 0.000 0.414 186 C C -1.415 173.430 174.990 -0.242 0.000 1.016 186 C CA -0.452 58.337 59.018 -0.381 0.000 1.287 186 C CB -0.464 27.145 27.740 -0.219 0.000 1.665 186 C HN 0.914 nan 8.230 nan 0.000 0.549 187 H N 2.612 121.761 119.070 0.132 0.000 2.943 187 H HA 0.488 5.044 4.556 -0.000 0.000 0.323 187 H C -2.528 172.945 175.328 0.241 0.000 1.296 187 H CA -1.536 54.625 56.048 0.188 0.000 1.155 187 H CB 0.583 30.438 29.762 0.153 0.000 1.882 187 H HN 0.072 nan 8.280 nan 0.000 0.553 188 P HA -0.129 nan 4.420 nan 0.000 0.224 188 P C 0.233 177.697 177.300 0.273 0.000 1.142 188 P CA 1.455 64.629 63.100 0.124 0.000 0.778 188 P CB -0.120 31.443 31.700 -0.227 0.000 0.764 189 Y N -2.597 117.995 120.300 0.486 0.000 2.442 189 Y HA 0.370 4.920 4.550 -0.000 0.000 0.250 189 Y C 0.975 177.148 175.900 0.455 0.000 1.113 189 Y CA -0.625 57.730 58.100 0.425 0.000 1.273 189 Y CB 0.078 38.764 38.460 0.376 0.000 1.138 189 Y HN -0.175 nan 8.280 nan 0.000 0.522 190 L N 0.793 122.377 121.223 0.601 0.000 2.481 190 L HA 0.314 4.654 4.340 -0.000 0.000 0.255 190 L C 0.925 177.852 176.870 0.096 0.000 1.192 190 L CA 0.070 55.059 54.840 0.248 0.000 0.924 190 L CB 0.419 42.525 42.059 0.079 0.000 1.179 190 L HN 0.118 nan 8.230 nan 0.000 0.491 191 T N -1.812 112.834 114.554 0.153 0.000 3.043 191 T HA 0.004 4.354 4.350 -0.000 0.000 0.263 191 T C 0.787 175.501 174.700 0.022 0.000 1.094 191 T CA 0.499 62.677 62.100 0.129 0.000 1.127 191 T CB -0.094 68.889 68.868 0.191 0.000 0.905 191 T HN 0.566 nan 8.240 nan 0.000 0.490 192 Q N 0.661 120.471 119.800 0.016 0.000 2.494 192 Q HA -0.190 4.150 4.340 -0.000 0.000 0.266 192 Q C 0.896 176.895 176.000 -0.002 0.000 1.053 192 Q CA 1.246 57.047 55.803 -0.002 0.000 1.029 192 Q CB -1.785 26.924 28.738 -0.049 0.000 1.423 192 Q HN 0.964 nan 8.270 nan 0.000 0.516 193 E N -0.534 119.656 120.200 -0.016 0.000 2.427 193 E HA -0.041 4.309 4.350 -0.000 0.000 0.196 193 E C 1.327 177.891 176.600 -0.060 0.000 1.028 193 E CA 0.202 56.578 56.400 -0.040 0.000 0.864 193 E CB 0.137 29.811 29.700 -0.044 0.000 0.813 193 E HN 0.252 nan 8.360 nan 0.000 0.514 194 K N 0.430 120.771 120.400 -0.098 0.000 2.137 194 K HA 0.007 4.327 4.320 -0.000 0.000 0.202 194 K C 2.024 178.623 176.600 -0.002 0.000 1.052 194 K CA 0.254 56.368 56.287 -0.288 0.000 0.961 194 K CB -0.032 32.044 32.500 -0.707 0.000 0.741 194 K HN 0.125 nan 8.250 nan 0.000 0.452 195 L N 1.644 123.029 121.223 0.271 0.000 2.072 195 L HA -0.003 4.337 4.340 -0.000 0.000 0.205 195 L C 1.988 179.020 176.870 0.271 0.000 1.079 195 L CA 1.285 56.385 54.840 0.434 0.000 0.752 195 L CB -0.344 41.908 42.059 0.321 0.000 0.906 195 L HN 0.053 nan 8.230 nan 0.000 0.436 196 I N -0.902 119.738 120.570 0.117 0.000 2.226 196 I HA -0.269 3.900 4.170 -0.000 0.000 0.245 196 I C 1.428 177.559 176.117 0.023 0.000 1.100 196 I CA 0.945 62.267 61.300 0.037 0.000 1.374 196 I CB -0.086 37.897 38.000 -0.029 0.000 1.057 196 I HN 0.289 nan 8.210 nan 0.000 0.413 197 Q N -0.929 118.886 119.800 0.025 0.000 2.239 197 Q HA -0.054 4.286 4.340 -0.000 0.000 0.219 197 Q C 0.651 176.688 176.000 0.061 0.000 0.901 197 Q CA 0.255 56.060 55.803 0.004 0.000 0.949 197 Q CB 0.111 28.829 28.738 -0.034 0.000 1.038 197 Q HN 0.580 nan 8.270 nan 0.000 0.458 198 Y N -3.287 117.036 120.300 0.037 0.000 2.784 198 Y HA 0.081 4.631 4.550 -0.000 0.000 0.267 198 Y C 1.574 177.519 175.900 0.074 0.000 1.117 198 Y CA 0.134 58.290 58.100 0.093 0.000 1.231 198 Y CB -0.255 38.353 38.460 0.247 0.000 1.441 198 Y HN 0.091 nan 8.280 nan 0.000 0.469 199 C N 1.737 120.893 119.300 -0.240 0.000 2.425 199 C HA -0.162 4.298 4.460 -0.000 0.000 0.277 199 C C 2.524 177.385 174.990 -0.215 0.000 1.280 199 C CA 1.836 60.697 59.018 -0.261 0.000 1.744 199 C CB -0.907 26.826 27.740 -0.013 0.000 1.989 199 C HN 0.646 nan 8.230 nan 0.000 0.491 200 Q N 0.481 120.198 119.800 -0.139 0.000 2.172 200 Q HA -0.122 4.218 4.340 -0.000 0.000 0.200 200 Q C 2.356 178.284 176.000 -0.120 0.000 0.964 200 Q CA 1.707 57.446 55.803 -0.106 0.000 0.855 200 Q CB -0.297 28.396 28.738 -0.074 0.000 0.918 200 Q HN 0.834 nan 8.270 nan 0.000 0.444 201 S N 0.091 115.701 115.700 -0.150 0.000 2.515 201 S HA -0.015 4.455 4.470 -0.000 0.000 0.231 201 S C 1.504 176.006 174.600 -0.164 0.000 0.987 201 S CA 0.614 58.734 58.200 -0.133 0.000 0.936 201 S CB 0.181 63.316 63.200 -0.107 0.000 0.766 201 S HN 0.032 nan 8.310 nan 0.000 0.528 202 K N 0.529 120.786 120.400 -0.239 0.000 2.372 202 K HA 0.349 4.669 4.320 -0.000 0.000 0.200 202 K C 1.361 177.877 176.600 -0.139 0.000 1.022 202 K CA 0.391 56.545 56.287 -0.221 0.000 1.125 202 K CB -0.203 32.077 32.500 -0.368 0.000 0.855 202 K HN 0.503 nan 8.250 nan 0.000 0.524 203 G N 1.679 110.412 108.800 -0.111 0.000 2.196 203 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.268 203 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.268 203 G C 0.259 175.121 174.900 -0.063 0.000 0.975 203 G CA 0.184 45.240 45.100 -0.073 0.000 0.648 203 G HN 0.227 nan 8.290 nan 0.000 0.538 204 I N 1.230 121.748 120.570 -0.087 0.000 2.471 204 I HA 0.292 4.462 4.170 -0.000 0.000 0.286 204 I C 1.079 177.165 176.117 -0.052 0.000 1.079 204 I CA -0.669 60.592 61.300 -0.066 0.000 1.398 204 I CB 0.861 38.810 38.000 -0.085 0.000 1.403 204 I HN -0.140 nan 8.210 nan 0.000 0.530 205 V N 7.472 127.368 119.914 -0.029 0.000 2.583 205 V HA 0.157 4.277 4.120 -0.000 0.000 0.287 205 V C 0.382 176.468 176.094 -0.015 0.000 1.051 205 V CA -0.533 61.752 62.300 -0.025 0.000 1.010 205 V CB 1.897 33.709 31.823 -0.018 0.000 0.988 205 V HN 0.447 nan 8.190 nan 0.000 0.478 206 V N 4.593 124.493 119.914 -0.022 0.000 2.364 206 V HA 0.259 4.379 4.120 -0.000 0.000 0.272 206 V C 0.443 176.534 176.094 -0.005 0.000 1.036 206 V CA -0.280 62.011 62.300 -0.015 0.000 0.880 206 V CB 1.411 33.215 31.823 -0.032 0.000 0.991 206 V HN 0.962 nan 8.190 nan 0.000 0.460 207 T N 5.066 119.639 114.554 0.031 0.000 2.743 207 T HA 0.516 4.866 4.350 -0.000 0.000 0.293 207 T C 0.340 175.074 174.700 0.056 0.000 0.945 207 T CA -0.149 61.990 62.100 0.066 0.000 1.030 207 T CB 1.155 70.108 68.868 0.141 0.000 0.912 207 T HN 0.829 nan 8.240 nan 0.000 0.483 208 A N 4.456 127.292 122.820 0.028 0.000 2.279 208 A HA 0.585 4.905 4.320 -0.000 0.000 0.306 208 A C -0.171 177.487 177.584 0.124 0.000 1.300 208 A CA -0.739 51.295 52.037 -0.005 0.000 0.925 208 A CB -0.368 18.606 19.000 -0.045 0.000 1.152 208 A HN 0.838 nan 8.150 nan 0.000 0.544 209 Y N 0.922 121.270 120.300 0.080 0.000 2.408 209 Y HA 0.584 5.134 4.550 -0.000 0.000 0.324 209 Y C 0.699 176.697 175.900 0.164 0.000 1.302 209 Y CA -1.238 56.945 58.100 0.138 0.000 1.384 209 Y CB 0.211 38.772 38.460 0.167 0.000 1.367 209 Y HN 0.664 nan 8.280 nan 0.000 0.525 210 S N 1.335 117.405 115.700 0.616 0.000 3.550 210 S HA -0.122 4.348 4.470 -0.000 0.000 0.372 210 S C -1.806 173.027 174.600 0.387 0.000 0.966 210 S CA 0.636 59.129 58.200 0.489 0.000 1.229 210 S CB -1.206 62.345 63.200 0.584 0.000 0.917 210 S HN 0.825 nan 8.310 nan 0.000 0.496 211 P HA 0.060 nan 4.420 nan 0.000 0.229 211 P C 0.896 178.330 177.300 0.223 0.000 1.160 211 P CA 0.659 63.901 63.100 0.237 0.000 0.777 211 P CB 0.117 31.918 31.700 0.169 0.000 0.814 212 L N -1.972 119.368 121.223 0.196 0.000 2.693 212 L HA 0.427 4.767 4.340 -0.000 0.000 0.235 212 L C 1.384 178.332 176.870 0.130 0.000 1.127 212 L CA 0.580 55.499 54.840 0.133 0.000 0.914 212 L CB -0.243 41.878 42.059 0.103 0.000 1.193 212 L HN 0.065 nan 8.230 nan 0.000 0.502 213 G N -0.648 108.271 108.800 0.198 0.000 2.168 213 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.197 213 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.197 213 G C 0.503 175.547 174.900 0.239 0.000 0.997 213 G CA 0.115 45.343 45.100 0.214 0.000 0.658 213 G HN 0.176 nan 8.290 nan 0.000 0.513 214 S N 0.038 115.861 115.700 0.206 0.000 3.447 214 S HA -0.137 4.333 4.470 -0.000 0.000 0.371 214 S C -0.189 174.426 174.600 0.025 0.000 0.951 214 S CA 1.198 59.470 58.200 0.121 0.000 1.269 214 S CB -0.494 62.825 63.200 0.197 0.000 0.919 214 S HN 0.489 nan 8.310 nan 0.000 0.516 215 P HA -0.061 nan 4.420 nan 0.000 0.226 215 P C 0.704 177.970 177.300 -0.058 0.000 1.146 215 P CA 1.473 64.579 63.100 0.011 0.000 0.773 215 P CB -0.035 31.671 31.700 0.010 0.000 0.772 216 D N -2.491 117.823 120.400 -0.142 0.000 2.503 216 D HA -0.008 4.632 4.640 -0.000 0.000 0.218 216 D C 0.455 176.547 176.300 -0.346 0.000 1.183 216 D CA -0.191 53.684 54.000 -0.208 0.000 0.827 216 D CB -0.227 40.450 40.800 -0.205 0.000 1.034 216 D HN 0.065 nan 8.370 nan 0.000 0.510 217 R N 1.680 121.915 120.500 -0.442 0.000 2.570 217 R HA 0.116 4.456 4.340 -0.000 0.000 0.277 217 R C -1.690 174.253 176.300 -0.594 0.000 1.039 217 R CA -0.694 55.015 56.100 -0.652 0.000 1.065 217 R CB -0.224 29.652 30.300 -0.707 0.000 0.964 217 R HN -0.198 nan 8.270 nan 0.000 0.428 218 P HA -0.143 nan 4.420 nan 0.000 0.218 218 P C -0.260 177.059 177.300 0.032 0.000 1.146 218 P CA 1.325 64.372 63.100 -0.089 0.000 0.813 218 P CB -0.299 31.469 31.700 0.115 0.000 0.778 219 Y N -1.333 119.025 120.300 0.098 0.000 2.336 219 Y HA 0.548 5.097 4.550 -0.000 0.000 0.331 219 Y C 1.321 177.290 175.900 0.116 0.000 1.211 219 Y CA -1.392 56.772 58.100 0.106 0.000 1.346 219 Y CB -0.173 38.365 38.460 0.130 0.000 1.271 219 Y HN -0.126 nan 8.280 nan 0.000 0.538 220 A N 0.303 123.255 122.820 0.220 0.000 2.732 220 A HA 0.270 4.590 4.320 -0.000 0.000 0.201 220 A C 0.603 178.274 177.584 0.145 0.000 1.390 220 A CA -0.180 51.947 52.037 0.149 0.000 1.064 220 A CB -0.225 18.823 19.000 0.081 0.000 1.348 220 A HN 0.745 nan 8.150 nan 0.000 0.565 221 K N -1.047 119.451 120.400 0.164 0.000 1.850 221 K HA -0.210 4.110 4.320 -0.000 0.000 0.415 221 K C -1.675 174.974 176.600 0.082 0.000 1.767 221 K CA 1.104 57.472 56.287 0.135 0.000 0.759 221 K CB -1.469 31.135 32.500 0.174 0.000 1.141 221 K HN 0.318 nan 8.250 nan 0.000 0.757 222 P HA -0.083 nan 4.420 nan 0.000 0.217 222 P C -0.369 176.941 177.300 0.016 0.000 1.154 222 P CA 1.661 64.781 63.100 0.032 0.000 0.841 222 P CB 0.069 31.783 31.700 0.022 0.000 0.790 223 E N -0.567 119.637 120.200 0.007 0.000 2.931 223 E HA 0.188 4.538 4.350 -0.000 0.000 0.327 223 E C -1.277 175.285 176.600 -0.064 0.000 1.078 223 E CA -0.476 55.907 56.400 -0.028 0.000 0.974 223 E CB -0.640 29.036 29.700 -0.039 0.000 1.338 223 E HN -0.137 nan 8.360 nan 0.000 0.395 224 D N 3.145 123.521 120.400 -0.040 0.000 2.362 224 D HA 0.219 4.859 4.640 -0.000 0.000 0.242 224 D C -1.702 174.455 176.300 -0.239 0.000 1.132 224 D CA -1.150 52.796 54.000 -0.090 0.000 0.907 224 D CB 0.851 41.699 40.800 0.080 0.000 1.195 224 D HN 0.233 nan 8.370 nan 0.000 0.429 225 P HA 0.147 nan 4.420 nan 0.000 0.279 225 P C -0.836 176.278 177.300 -0.310 0.000 1.239 225 P CA -0.444 62.332 63.100 -0.540 0.000 0.789 225 P CB 1.006 32.131 31.700 -0.959 0.000 0.933 226 S N 1.205 116.835 115.700 -0.117 0.000 2.454 226 S HA 0.332 4.802 4.470 -0.000 0.000 0.306 226 S C 1.075 175.721 174.600 0.076 0.000 1.100 226 S CA -0.677 57.522 58.200 -0.002 0.000 1.087 226 S CB 0.335 63.528 63.200 -0.012 0.000 1.019 226 S HN 0.186 nan 8.310 nan 0.000 0.480 227 L N 5.026 126.279 121.223 0.051 0.000 2.127 227 L HA 0.266 4.606 4.340 -0.000 0.000 0.203 227 L C 2.014 178.858 176.870 -0.043 0.000 1.080 227 L CA 1.262 56.053 54.840 -0.082 0.000 0.768 227 L CB -0.676 41.258 42.059 -0.208 0.000 0.924 227 L HN 0.628 nan 8.230 nan 0.000 0.444 228 L N -0.510 120.708 121.223 -0.009 0.000 2.633 228 L HA -0.111 4.229 4.340 -0.000 0.000 0.235 228 L C 1.440 178.306 176.870 -0.007 0.000 1.163 228 L CA 0.691 55.530 54.840 -0.002 0.000 0.859 228 L CB -0.045 42.021 42.059 0.012 0.000 0.973 228 L HN 0.348 nan 8.230 nan 0.000 0.451 229 E N -1.438 118.755 120.200 -0.012 0.000 2.743 229 E HA 0.026 4.375 4.350 -0.000 0.000 0.222 229 E C -0.074 176.512 176.600 -0.024 0.000 0.959 229 E CA -0.166 56.224 56.400 -0.016 0.000 1.198 229 E CB 0.526 30.216 29.700 -0.016 0.000 1.100 229 E HN 0.082 nan 8.360 nan 0.000 0.518 230 D N 0.792 121.177 120.400 -0.026 0.000 2.371 230 D HA 0.010 4.649 4.640 -0.000 0.000 0.256 230 D C -1.648 174.625 176.300 -0.046 0.000 1.193 230 D CA -1.758 52.218 54.000 -0.040 0.000 0.881 230 D CB 1.560 42.330 40.800 -0.051 0.000 1.143 230 D HN -0.003 nan 8.370 nan 0.000 0.473 231 P HA -0.129 nan 4.420 nan 0.000 0.216 231 P C 1.147 178.433 177.300 -0.024 0.000 1.150 231 P CA 1.330 64.407 63.100 -0.037 0.000 0.843 231 P CB 0.309 31.983 31.700 -0.043 0.000 0.787 232 R N -0.642 119.831 120.500 -0.045 0.000 2.057 232 R HA 0.028 4.368 4.340 -0.000 0.000 0.229 232 R C 2.382 178.741 176.300 0.098 0.000 1.136 232 R CA 1.167 57.279 56.100 0.019 0.000 0.952 232 R CB -1.102 29.147 30.300 -0.084 0.000 0.848 232 R HN 0.195 nan 8.270 nan 0.000 0.430 233 I N 1.256 121.869 120.570 0.071 0.000 2.530 233 I HA -0.276 3.894 4.170 -0.000 0.000 0.257 233 I C 2.172 178.308 176.117 0.032 0.000 1.179 233 I CA 1.384 62.724 61.300 0.067 0.000 1.440 233 I CB -0.170 37.828 38.000 -0.004 0.000 1.087 233 I HN 0.179 nan 8.210 nan 0.000 0.440 234 K N 0.486 120.895 120.400 0.013 0.000 2.211 234 K HA 0.056 4.376 4.320 -0.000 0.000 0.201 234 K C 2.302 178.906 176.600 0.006 0.000 1.052 234 K CA 0.914 57.204 56.287 0.004 0.000 0.973 234 K CB 0.010 32.505 32.500 -0.009 0.000 0.766 234 K HN 0.251 nan 8.250 nan 0.000 0.466 235 A N 1.694 124.521 122.820 0.011 0.000 1.858 235 A HA -0.150 4.170 4.320 -0.000 0.000 0.216 235 A C 2.041 179.626 177.584 0.003 0.000 1.190 235 A CA 1.230 53.270 52.037 0.004 0.000 0.617 235 A CB -0.623 18.384 19.000 0.012 0.000 0.827 235 A HN 0.174 nan 8.150 nan 0.000 0.443 236 I N -0.247 120.346 120.570 0.039 0.000 2.315 236 I HA -0.349 3.821 4.170 -0.000 0.000 0.251 236 I C 2.844 179.034 176.117 0.120 0.000 1.125 236 I CA 1.064 62.410 61.300 0.077 0.000 1.392 236 I CB -0.153 37.913 38.000 0.110 0.000 1.065 236 I HN 0.410 nan 8.210 nan 0.000 0.424 237 A N 0.244 123.110 122.820 0.077 0.000 1.874 237 A HA -0.016 4.303 4.320 -0.000 0.000 0.214 237 A C 2.467 180.045 177.584 -0.011 0.000 1.189 237 A CA 1.382 53.458 52.037 0.064 0.000 0.615 237 A CB -0.708 18.305 19.000 0.021 0.000 0.830 237 A HN 0.397 nan 8.150 nan 0.000 0.443 238 A N -0.685 122.112 122.820 -0.038 0.000 2.066 238 A HA -0.037 4.283 4.320 -0.000 0.000 0.218 238 A C 2.059 179.585 177.584 -0.097 0.000 1.157 238 A CA 1.515 53.516 52.037 -0.059 0.000 0.670 238 A CB -0.341 18.633 19.000 -0.044 0.000 0.804 238 A HN 0.463 nan 8.150 nan 0.000 0.453 239 K N -0.618 119.691 120.400 -0.151 0.000 2.026 239 K HA -0.156 4.164 4.320 -0.000 0.000 0.208 239 K C 1.117 177.507 176.600 -0.349 0.000 1.048 239 K CA 1.379 57.505 56.287 -0.269 0.000 0.929 239 K CB -0.246 32.027 32.500 -0.378 0.000 0.713 239 K HN 0.613 nan 8.250 nan 0.000 0.439 240 H N 0.787 119.833 119.070 -0.040 0.000 2.533 240 H HA 0.093 4.648 4.556 -0.000 0.000 0.271 240 H C 0.169 175.385 175.328 -0.186 0.000 1.000 240 H CA 0.096 56.094 56.048 -0.083 0.000 1.149 240 H CB -0.068 29.648 29.762 -0.075 0.000 1.375 240 H HN 0.281 nan 8.280 nan 0.000 0.582 241 N N 1.350 119.995 118.700 -0.091 0.000 2.666 241 N HA -0.185 4.555 4.740 -0.000 0.000 0.248 241 N C 0.080 175.498 175.510 -0.152 0.000 1.118 241 N CA 0.953 53.943 53.050 -0.100 0.000 0.722 241 N CB -0.257 38.184 38.487 -0.076 0.000 1.050 241 N HN 0.362 nan 8.380 nan 0.000 0.550 242 K N 0.244 120.519 120.400 -0.209 0.000 2.240 242 K HA 0.400 4.720 4.320 -0.000 0.000 0.237 242 K C 1.159 177.681 176.600 -0.129 0.000 1.027 242 K CA -0.267 55.855 56.287 -0.275 0.000 0.937 242 K CB 0.423 32.580 32.500 -0.571 0.000 1.171 242 K HN 0.226 nan 8.250 nan 0.000 0.479 243 T N -2.937 111.558 114.554 -0.099 0.000 2.902 243 T HA 0.178 4.528 4.350 -0.000 0.000 0.280 243 T C 1.196 175.888 174.700 -0.013 0.000 0.992 243 T CA -0.414 61.661 62.100 -0.041 0.000 1.015 243 T CB 0.867 69.721 68.868 -0.023 0.000 1.044 243 T HN 0.365 nan 8.240 nan 0.000 0.520 244 T N 1.182 115.735 114.554 -0.001 0.000 2.833 244 T HA 0.001 4.351 4.350 -0.000 0.000 0.269 244 T C 2.321 177.035 174.700 0.022 0.000 1.054 244 T CA 1.318 63.424 62.100 0.010 0.000 1.135 244 T CB -0.820 68.048 68.868 0.001 0.000 0.869 244 T HN 0.790 nan 8.240 nan 0.000 0.466 245 A N 1.455 124.289 122.820 0.024 0.000 1.859 245 A HA -0.249 4.071 4.320 -0.000 0.000 0.217 245 A C 2.250 179.864 177.584 0.051 0.000 1.198 245 A CA 1.977 54.037 52.037 0.039 0.000 0.629 245 A CB -0.889 18.135 19.000 0.039 0.000 0.830 245 A HN 0.510 nan 8.150 nan 0.000 0.446 246 Q N -0.782 119.044 119.800 0.042 0.000 2.096 246 Q HA -0.142 4.198 4.340 -0.000 0.000 0.204 246 Q C 2.153 178.264 176.000 0.186 0.000 0.982 246 Q CA 1.841 57.687 55.803 0.071 0.000 0.850 246 Q CB -0.354 28.376 28.738 -0.013 0.000 0.901 246 Q HN 0.501 nan 8.270 nan 0.000 0.422 247 V N 0.687 120.693 119.914 0.154 0.000 2.343 247 V HA -0.247 3.872 4.120 -0.000 0.000 0.247 247 V C 2.033 178.197 176.094 0.117 0.000 1.051 247 V CA 1.514 63.924 62.300 0.183 0.000 1.036 247 V CB -0.402 31.499 31.823 0.130 0.000 0.654 247 V HN 0.384 nan 8.190 nan 0.000 0.451 248 L N -0.915 120.357 121.223 0.081 0.000 2.376 248 L HA -0.055 4.285 4.340 -0.000 0.000 0.219 248 L C 2.119 179.064 176.870 0.125 0.000 1.133 248 L CA 1.150 56.043 54.840 0.089 0.000 0.816 248 L CB -0.332 41.763 42.059 0.060 0.000 0.933 248 L HN 0.312 nan 8.230 nan 0.000 0.449 249 I N -0.977 119.643 120.570 0.083 0.000 2.585 249 I HA -0.131 4.039 4.170 -0.000 0.000 0.254 249 I C 2.651 178.754 176.117 -0.024 0.000 1.129 249 I CA 0.323 61.640 61.300 0.029 0.000 1.455 249 I CB -0.037 37.956 38.000 -0.012 0.000 1.111 249 I HN 0.112 nan 8.210 nan 0.000 0.433 250 R N 1.121 121.612 120.500 -0.015 0.000 2.092 250 R HA -0.179 4.161 4.340 -0.000 0.000 0.231 250 R C 2.150 178.429 176.300 -0.035 0.000 1.119 250 R CA 1.477 57.504 56.100 -0.123 0.000 0.970 250 R CB -0.860 29.297 30.300 -0.239 0.000 0.864 250 R HN 0.206 nan 8.270 nan 0.000 0.440 251 F N 1.469 121.358 119.950 -0.102 0.000 2.043 251 F HA -0.154 4.373 4.527 -0.000 0.000 0.297 251 F C -1.039 174.714 175.800 -0.079 0.000 1.118 251 F CA 1.684 59.635 58.000 -0.080 0.000 1.202 251 F CB -1.300 37.678 39.000 -0.038 0.000 0.965 251 F HN 0.094 nan 8.300 nan 0.000 0.482 252 P HA -0.216 nan 4.420 nan 0.000 0.213 252 P C 2.261 179.442 177.300 -0.197 0.000 1.170 252 P CA 2.147 65.112 63.100 -0.225 0.000 0.898 252 P CB -0.215 31.430 31.700 -0.092 0.000 0.787 253 M N -0.949 118.565 119.600 -0.144 0.000 2.124 253 M HA -0.304 4.176 4.480 -0.000 0.000 0.253 253 M C 1.991 178.203 176.300 -0.147 0.000 1.077 253 M CA 1.994 57.209 55.300 -0.142 0.000 1.085 253 M CB -0.966 31.534 32.600 -0.166 0.000 1.320 253 M HN 0.065 nan 8.290 nan 0.000 0.404 254 Q N -0.715 118.987 119.800 -0.163 0.000 2.482 254 Q HA -0.024 4.315 4.340 -0.000 0.000 0.209 254 Q C 1.028 176.928 176.000 -0.166 0.000 0.961 254 Q CA 0.361 56.073 55.803 -0.151 0.000 0.945 254 Q CB 0.077 28.731 28.738 -0.140 0.000 1.012 254 Q HN 0.517 nan 8.270 nan 0.000 0.515 255 R N 0.751 121.120 120.500 -0.220 0.000 2.426 255 R HA 0.083 4.423 4.340 -0.000 0.000 0.263 255 R C -0.223 175.981 176.300 -0.160 0.000 0.961 255 R CA -0.178 55.786 56.100 -0.226 0.000 1.086 255 R CB 0.194 30.285 30.300 -0.348 0.000 1.186 255 R HN 0.144 nan 8.270 nan 0.000 0.537 256 N N 0.796 119.416 118.700 -0.134 0.000 2.725 256 N HA -0.181 4.559 4.740 -0.000 0.000 0.249 256 N C -0.901 174.550 175.510 -0.098 0.000 1.103 256 N CA 1.032 54.020 53.050 -0.104 0.000 0.707 256 N CB -1.128 37.306 38.487 -0.087 0.000 1.043 256 N HN 0.300 nan 8.380 nan 0.000 0.553 257 L N -0.200 120.955 121.223 -0.113 0.000 2.334 257 L HA 0.511 4.851 4.340 -0.000 0.000 0.275 257 L C 0.802 177.625 176.870 -0.080 0.000 1.036 257 L CA -1.086 53.696 54.840 -0.095 0.000 0.807 257 L CB 1.551 43.539 42.059 -0.118 0.000 1.231 257 L HN -0.233 nan 8.230 nan 0.000 0.438 258 V N 2.694 122.576 119.914 -0.054 0.000 2.686 258 V HA 0.206 4.326 4.120 -0.000 0.000 0.295 258 V C 0.079 176.149 176.094 -0.040 0.000 1.055 258 V CA -0.311 61.957 62.300 -0.055 0.000 1.050 258 V CB 1.973 33.786 31.823 -0.017 0.000 0.984 258 V HN 0.468 nan 8.190 nan 0.000 0.482 259 V N 6.747 126.619 119.914 -0.069 0.000 2.487 259 V HA 0.576 4.696 4.120 -0.000 0.000 0.298 259 V C -0.237 175.853 176.094 -0.007 0.000 1.028 259 V CA -0.551 61.737 62.300 -0.020 0.000 0.860 259 V CB 1.750 33.554 31.823 -0.032 0.000 0.991 259 V HN 0.774 nan 8.190 nan 0.000 0.427 260 I N 5.395 126.022 120.570 0.096 0.000 2.778 260 I HA 0.532 4.702 4.170 -0.000 0.000 0.285 260 I C -2.557 173.677 176.117 0.195 0.000 1.236 260 I CA -1.915 59.481 61.300 0.160 0.000 1.089 260 I CB 1.329 39.476 38.000 0.246 0.000 1.601 260 I HN 0.369 nan 8.210 nan 0.000 0.573 261 P HA 0.041 nan 4.420 nan 0.000 0.271 261 P C -0.394 177.005 177.300 0.165 0.000 1.233 261 P CA -0.036 63.166 63.100 0.169 0.000 0.764 261 P CB 1.155 32.944 31.700 0.149 0.000 0.825 262 K N 2.785 123.263 120.400 0.129 0.000 2.350 262 K HA 0.288 4.608 4.320 -0.000 0.000 0.279 262 K C -0.600 176.026 176.600 0.042 0.000 1.027 262 K CA 0.146 56.477 56.287 0.074 0.000 0.969 262 K CB 0.291 32.809 32.500 0.030 0.000 0.954 262 K HN 0.440 nan 8.250 nan 0.000 0.474 263 S N 2.380 118.090 115.700 0.017 0.000 2.543 263 S HA 0.322 4.792 4.470 -0.000 0.000 0.273 263 S C -0.274 174.309 174.600 -0.029 0.000 1.152 263 S CA -0.661 57.538 58.200 -0.002 0.000 0.910 263 S CB 1.108 64.322 63.200 0.022 0.000 1.105 263 S HN 0.389 nan 8.310 nan 0.000 0.465 264 V N 1.088 120.982 119.914 -0.034 0.000 3.380 264 V HA 0.426 4.545 4.120 -0.000 0.000 0.307 264 V C 0.335 176.411 176.094 -0.029 0.000 1.434 264 V CA -0.145 62.133 62.300 -0.037 0.000 1.075 264 V CB 0.063 31.862 31.823 -0.039 0.000 0.954 264 V HN 0.694 nan 8.190 nan 0.000 0.444 265 T N 3.110 117.651 114.554 -0.021 0.000 2.749 265 T HA 0.396 4.746 4.350 -0.000 0.000 0.287 265 T C -1.857 172.840 174.700 -0.006 0.000 0.970 265 T CA -0.867 61.226 62.100 -0.012 0.000 0.980 265 T CB 1.892 70.757 68.868 -0.004 0.000 0.924 265 T HN 0.116 nan 8.240 nan 0.000 0.456 266 P HA -0.126 nan 4.420 nan 0.000 0.218 266 P C 1.634 178.942 177.300 0.014 0.000 1.149 266 P CA 0.690 63.786 63.100 -0.006 0.000 0.817 266 P CB 0.267 31.962 31.700 -0.007 0.000 0.785 267 E N -0.048 120.164 120.200 0.020 0.000 2.299 267 E HA -0.085 4.265 4.350 -0.000 0.000 0.193 267 E C 1.735 178.365 176.600 0.050 0.000 0.998 267 E CA 0.679 57.099 56.400 0.033 0.000 0.851 267 E CB -0.408 29.306 29.700 0.024 0.000 0.795 267 E HN 0.268 nan 8.360 nan 0.000 0.492 268 R N 0.625 121.151 120.500 0.045 0.000 2.062 268 R HA 0.139 4.478 4.340 -0.000 0.000 0.226 268 R C 2.680 179.042 176.300 0.103 0.000 1.125 268 R CA 1.030 57.167 56.100 0.062 0.000 0.966 268 R CB -0.442 29.884 30.300 0.042 0.000 0.861 268 R HN 0.141 nan 8.270 nan 0.000 0.433 269 I N 1.446 122.065 120.570 0.081 0.000 2.236 269 I HA -0.360 3.810 4.170 -0.000 0.000 0.249 269 I C 2.643 178.909 176.117 0.249 0.000 1.102 269 I CA 1.531 62.893 61.300 0.103 0.000 1.365 269 I CB -0.435 37.538 38.000 -0.044 0.000 1.051 269 I HN 0.228 nan 8.210 nan 0.000 0.420 270 A N 0.125 123.048 122.820 0.172 0.000 1.832 270 A HA -0.260 4.060 4.320 -0.000 0.000 0.214 270 A C 2.307 180.035 177.584 0.240 0.000 1.200 270 A CA 1.793 53.950 52.037 0.200 0.000 0.610 270 A CB -0.805 18.264 19.000 0.116 0.000 0.842 270 A HN 0.438 nan 8.150 nan 0.000 0.444 271 E N -0.064 120.231 120.200 0.159 0.000 2.086 271 E HA -0.305 4.045 4.350 -0.000 0.000 0.205 271 E C 1.707 178.388 176.600 0.134 0.000 1.027 271 E CA 1.791 58.264 56.400 0.123 0.000 0.830 271 E CB -0.255 29.491 29.700 0.078 0.000 0.751 271 E HN 0.565 nan 8.360 nan 0.000 0.456 272 N N -0.215 118.585 118.700 0.167 0.000 2.334 272 N HA -0.186 4.554 4.740 -0.000 0.000 0.187 272 N C 1.320 176.880 175.510 0.084 0.000 1.016 272 N CA 0.899 54.038 53.050 0.148 0.000 0.879 272 N CB -0.410 38.221 38.487 0.240 0.000 0.965 272 N HN 0.239 nan 8.380 nan 0.000 0.438 273 F N 0.754 120.738 119.950 0.056 0.000 2.664 273 F HA 0.165 4.692 4.527 -0.000 0.000 0.296 273 F C 0.678 176.479 175.800 0.002 0.000 1.125 273 F CA 0.312 58.306 58.000 -0.011 0.000 1.444 273 F CB 0.299 39.382 39.000 0.138 0.000 1.114 273 F HN -0.216 nan 8.300 nan 0.000 0.576 274 K N 0.802 121.236 120.400 0.057 0.000 3.001 274 K HA 0.167 4.486 4.320 -0.000 0.000 0.257 274 K C 0.493 177.074 176.600 -0.031 0.000 1.290 274 K CA -0.021 56.293 56.287 0.046 0.000 1.252 274 K CB 0.231 32.803 32.500 0.120 0.000 1.656 274 K HN 0.211 nan 8.250 nan 0.000 0.351 275 V N -2.583 117.161 119.914 -0.283 0.000 3.346 275 V HA 0.233 4.353 4.120 -0.000 0.000 0.309 275 V C 0.618 176.482 176.094 -0.383 0.000 1.457 275 V CA -0.062 62.111 62.300 -0.211 0.000 1.069 275 V CB -0.401 31.172 31.823 -0.417 0.000 0.944 275 V HN 0.218 nan 8.190 nan 0.000 0.449 276 F N 2.512 122.410 119.950 -0.088 0.000 2.731 276 F HA 0.291 4.818 4.527 -0.000 0.000 0.298 276 F C 1.418 177.177 175.800 -0.068 0.000 1.106 276 F CA 0.291 58.197 58.000 -0.157 0.000 1.329 276 F CB 0.204 39.062 39.000 -0.236 0.000 1.100 276 F HN 0.416 nan 8.300 nan 0.000 0.592 277 D N -0.518 120.001 120.400 0.198 0.000 2.388 277 D HA 0.139 4.778 4.640 -0.000 0.000 0.221 277 D C -0.176 176.272 176.300 0.247 0.000 1.133 277 D CA 0.011 54.125 54.000 0.191 0.000 0.831 277 D CB -0.570 40.337 40.800 0.178 0.000 0.962 277 D HN 0.158 nan 8.370 nan 0.000 0.502 278 F N -1.646 118.289 119.950 -0.025 0.000 2.665 278 F HA 0.622 5.149 4.527 -0.000 0.000 0.308 278 F C -1.231 174.518 175.800 -0.085 0.000 1.112 278 F CA -1.464 56.511 58.000 -0.041 0.000 0.972 278 F CB 1.196 40.174 39.000 -0.037 0.000 1.295 278 F HN -0.254 nan 8.300 nan 0.000 0.440 279 E N 3.059 123.133 120.200 -0.210 0.000 2.204 279 E HA 0.593 4.942 4.350 -0.000 0.000 0.276 279 E C -1.061 175.341 176.600 -0.330 0.000 0.974 279 E CA -0.901 55.310 56.400 -0.316 0.000 0.815 279 E CB 1.556 31.177 29.700 -0.131 0.000 1.119 279 E HN 0.737 nan 8.360 nan 0.000 0.393 280 L N 2.317 123.308 121.223 -0.388 0.000 2.395 280 L HA 0.232 4.572 4.340 -0.000 0.000 0.269 280 L C 0.611 177.431 176.870 -0.083 0.000 1.133 280 L CA -0.382 54.295 54.840 -0.271 0.000 0.812 280 L CB 1.112 43.072 42.059 -0.163 0.000 1.125 280 L HN 0.528 nan 8.230 nan 0.000 0.452 281 S N 0.629 116.346 115.700 0.029 0.000 2.617 281 S HA 0.156 4.625 4.470 -0.000 0.000 0.269 281 S C 1.135 175.750 174.600 0.025 0.000 1.292 281 S CA -0.303 57.925 58.200 0.046 0.000 1.010 281 S CB 1.529 64.783 63.200 0.090 0.000 0.944 281 S HN 0.635 nan 8.310 nan 0.000 0.536 282 S N 1.612 117.321 115.700 0.015 0.000 2.372 282 S HA -0.248 4.222 4.470 -0.000 0.000 0.227 282 S C 1.913 176.518 174.600 0.009 0.000 1.044 282 S CA 1.766 59.971 58.200 0.009 0.000 1.050 282 S CB -0.793 62.409 63.200 0.004 0.000 0.901 282 S HN 0.812 nan 8.310 nan 0.000 0.447 283 Q N 0.567 120.376 119.800 0.014 0.000 2.061 283 Q HA -0.191 4.149 4.340 -0.000 0.000 0.204 283 Q C 1.705 177.700 176.000 -0.009 0.000 0.984 283 Q CA 1.647 57.453 55.803 0.004 0.000 0.846 283 Q CB -0.238 28.508 28.738 0.014 0.000 0.902 283 Q HN 0.533 nan 8.270 nan 0.000 0.421 284 D N -0.297 120.114 120.400 0.019 0.000 2.117 284 D HA -0.136 4.504 4.640 -0.000 0.000 0.198 284 D C 1.824 178.096 176.300 -0.046 0.000 0.982 284 D CA 1.005 55.009 54.000 0.006 0.000 0.828 284 D CB -0.058 40.796 40.800 0.090 0.000 0.967 284 D HN 0.239 nan 8.370 nan 0.000 0.464 285 M N 0.268 119.880 119.600 0.019 0.000 2.296 285 M HA -0.051 4.428 4.480 -0.000 0.000 0.265 285 M C 1.837 178.194 176.300 0.096 0.000 1.064 285 M CA 1.031 56.401 55.300 0.117 0.000 1.109 285 M CB -0.643 32.024 32.600 0.112 0.000 1.396 285 M HN -0.076 nan 8.290 nan 0.000 0.430 286 T N -0.156 114.398 114.554 0.001 0.000 3.044 286 T HA 0.001 4.351 4.350 -0.000 0.000 0.255 286 T C 1.770 176.402 174.700 -0.115 0.000 1.073 286 T CA 1.113 63.200 62.100 -0.022 0.000 1.125 286 T CB 0.144 69.003 68.868 -0.016 0.000 0.908 286 T HN 0.337 nan 8.240 nan 0.000 0.480 287 T N 2.886 117.326 114.554 -0.191 0.000 2.639 287 T HA 0.041 4.391 4.350 -0.000 0.000 0.261 287 T C 1.992 176.203 174.700 -0.815 0.000 1.053 287 T CA 0.875 62.740 62.100 -0.392 0.000 1.158 287 T CB -0.628 68.061 68.868 -0.298 0.000 0.863 287 T HN 0.174 nan 8.240 nan 0.000 0.413 288 L N 0.327 121.132 121.223 -0.697 0.000 2.034 288 L HA -0.175 4.165 4.340 -0.000 0.000 0.217 288 L C 2.537 179.077 176.870 -0.550 0.000 1.077 288 L CA 1.033 55.386 54.840 -0.811 0.000 0.769 288 L CB -0.580 40.925 42.059 -0.924 0.000 0.890 288 L HN 0.205 nan 8.230 nan 0.000 0.435 289 L N -0.104 121.015 121.223 -0.174 0.000 2.046 289 L HA -0.199 4.140 4.340 -0.000 0.000 0.208 289 L C 2.839 179.741 176.870 0.052 0.000 1.077 289 L CA 2.184 57.106 54.840 0.137 0.000 0.747 289 L CB -0.935 41.227 42.059 0.171 0.000 0.896 289 L HN 0.423 nan 8.230 nan 0.000 0.432 290 S N -2.111 113.541 115.700 -0.079 0.000 2.547 290 S HA -0.170 4.299 4.470 -0.000 0.000 0.235 290 S C 1.710 176.415 174.600 0.175 0.000 0.980 290 S CA 0.471 58.676 58.200 0.008 0.000 0.941 290 S CB -0.569 62.602 63.200 -0.049 0.000 0.763 290 S HN 0.417 nan 8.310 nan 0.000 0.532 291 Y N 2.170 122.524 120.300 0.090 0.000 2.523 291 Y HA 0.347 4.897 4.550 -0.000 0.000 0.279 291 Y C 1.016 177.070 175.900 0.257 0.000 1.139 291 Y CA -1.419 56.766 58.100 0.143 0.000 1.296 291 Y CB -1.312 37.202 38.460 0.090 0.000 1.045 291 Y HN 0.500 nan 8.280 nan 0.000 0.538 292 N N 1.397 120.323 118.700 0.377 0.000 2.345 292 N HA -0.100 4.640 4.740 -0.000 0.000 0.243 292 N C 1.080 176.759 175.510 0.283 0.000 1.246 292 N CA 0.486 53.746 53.050 0.350 0.000 0.863 292 N CB 0.466 39.102 38.487 0.248 0.000 1.096 292 N HN 0.186 nan 8.380 nan 0.000 0.446 293 R N 1.603 122.274 120.500 0.285 0.000 2.504 293 R HA 0.067 4.407 4.340 -0.000 0.000 0.341 293 R C -0.533 175.894 176.300 0.213 0.000 0.905 293 R CA -0.159 56.045 56.100 0.174 0.000 1.133 293 R CB -0.147 30.165 30.300 0.020 0.000 1.704 293 R HN 0.811 nan 8.270 nan 0.000 0.503 294 N N 0.384 119.239 118.700 0.258 0.000 2.747 294 N HA -0.238 4.502 4.740 -0.000 0.000 0.249 294 N C -1.025 174.655 175.510 0.284 0.000 1.107 294 N CA 1.464 54.648 53.050 0.223 0.000 0.707 294 N CB -1.473 37.108 38.487 0.157 0.000 1.054 294 N HN 0.425 nan 8.380 nan 0.000 0.555 295 W N 2.338 123.740 121.300 0.170 0.000 2.391 295 W HA 0.383 5.043 4.660 -0.000 0.000 0.311 295 W C 0.158 176.847 176.519 0.284 0.000 1.087 295 W CA -0.816 56.633 57.345 0.173 0.000 1.209 295 W CB 0.691 30.215 29.460 0.106 0.000 1.273 295 W HN 0.000 nan 8.180 nan 0.000 0.482 296 R N 5.234 125.506 120.500 -0.379 0.000 2.393 296 R HA 0.504 4.844 4.340 -0.000 0.000 0.310 296 R C 0.320 176.110 176.300 -0.851 0.000 0.968 296 R CA -0.848 54.972 56.100 -0.468 0.000 0.867 296 R CB 1.538 31.680 30.300 -0.264 0.000 1.124 296 R HN 0.425 nan 8.270 nan 0.000 0.450 297 V N 1.993 121.537 119.914 -0.617 0.000 2.215 297 V HA -0.261 3.859 4.120 -0.000 0.000 0.249 297 V C 1.164 177.405 176.094 0.245 0.000 1.054 297 V CA 2.402 64.629 62.300 -0.121 0.000 1.012 297 V CB -0.463 31.475 31.823 0.192 0.000 0.639 297 V HN 0.950 nan 8.190 nan 0.000 0.448 298 A N -0.792 122.218 122.820 0.316 0.000 2.412 298 A HA 0.715 5.035 4.320 -0.000 0.000 0.334 298 A C 0.547 178.362 177.584 0.385 0.000 1.419 298 A CA 0.295 52.590 52.037 0.431 0.000 0.930 298 A CB 0.746 20.096 19.000 0.583 0.000 1.149 298 A HN 0.577 nan 8.150 nan 0.000 0.515 299 A N 2.570 125.549 122.820 0.265 0.000 2.430 299 A HA 0.501 4.821 4.320 -0.000 0.000 0.243 299 A C 0.778 178.696 177.584 0.557 0.000 1.254 299 A CA -0.265 52.008 52.037 0.394 0.000 0.914 299 A CB -0.330 18.800 19.000 0.216 0.000 0.998 299 A HN 1.290 nan 8.150 nan 0.000 0.515 300 L N 0.198 121.584 121.223 0.270 0.000 3.844 300 L HA -0.171 4.169 4.340 -0.000 0.000 0.580 300 L C 0.381 177.316 176.870 0.108 0.000 1.156 300 L CA -0.262 54.590 54.840 0.019 0.000 0.848 300 L CB -0.561 41.309 42.059 -0.315 0.000 1.283 300 L HN 0.318 nan 8.230 nan 0.000 0.803 301 L N 0.865 122.084 121.223 -0.006 0.000 2.552 301 L HA -0.019 4.320 4.340 -0.000 0.000 0.227 301 L C 2.234 179.044 176.870 -0.100 0.000 1.146 301 L CA 2.018 56.833 54.840 -0.043 0.000 0.858 301 L CB -0.506 41.512 42.059 -0.067 0.000 0.969 301 L HN 0.764 nan 8.230 nan 0.000 0.451 302 S N -3.959 111.684 115.700 -0.096 0.000 2.577 302 S HA 0.031 4.501 4.470 -0.000 0.000 0.219 302 S C 1.170 175.739 174.600 -0.052 0.000 0.962 302 S CA -0.241 57.903 58.200 -0.095 0.000 0.921 302 S CB -0.423 62.699 63.200 -0.130 0.000 0.789 302 S HN 0.347 nan 8.310 nan 0.000 0.497 303 C N 0.816 120.089 119.300 -0.046 0.000 3.512 303 C HA 0.379 4.839 4.460 -0.000 0.000 0.276 303 C C 2.178 177.058 174.990 -0.183 0.000 1.592 303 C CA -0.245 58.793 59.018 0.034 0.000 1.803 303 C CB -1.220 26.622 27.740 0.170 0.000 2.996 303 C HN 0.568 nan 8.230 nan 0.000 0.590 304 T N 1.212 115.428 114.554 -0.562 0.000 2.701 304 T HA -0.232 4.118 4.350 -0.000 0.000 0.265 304 T C 1.814 176.309 174.700 -0.341 0.000 1.032 304 T CA 2.576 64.136 62.100 -0.899 0.000 1.158 304 T CB -0.055 68.570 68.868 -0.405 0.000 0.854 304 T HN 0.569 nan 8.240 nan 0.000 0.463 305 S N -0.898 114.734 115.700 -0.114 0.000 2.540 305 S HA 0.100 4.570 4.470 -0.000 0.000 0.218 305 S C 0.394 175.023 174.600 0.050 0.000 0.977 305 S CA -0.458 57.741 58.200 -0.001 0.000 0.918 305 S CB -0.046 63.133 63.200 -0.035 0.000 0.806 305 S HN 0.545 nan 8.310 nan 0.000 0.496 306 H N 3.445 122.523 119.070 0.013 0.000 2.964 306 H HA 0.021 4.577 4.556 -0.000 0.000 0.328 306 H C 1.420 176.787 175.328 0.066 0.000 1.030 306 H CA 0.762 56.839 56.048 0.047 0.000 1.445 306 H CB 0.726 30.535 29.762 0.078 0.000 1.449 306 H HN 0.301 nan 8.280 nan 0.000 0.581 307 K N 3.364 123.694 120.400 -0.117 0.000 2.173 307 K HA -0.168 4.151 4.320 -0.000 0.000 0.207 307 K C -0.017 176.667 176.600 0.140 0.000 1.046 307 K CA 1.770 58.063 56.287 0.010 0.000 0.929 307 K CB 0.240 32.690 32.500 -0.084 0.000 0.720 307 K HN 0.395 nan 8.250 nan 0.000 0.453 308 D N 0.368 120.976 120.400 0.348 0.000 2.722 308 D HA 0.029 4.669 4.640 -0.000 0.000 0.239 308 D C -1.072 175.219 176.300 -0.016 0.000 1.249 308 D CA -0.314 53.765 54.000 0.131 0.000 0.830 308 D CB -0.298 40.541 40.800 0.064 0.000 1.025 308 D HN 0.192 nan 8.370 nan 0.000 0.486 309 Y N 2.158 122.399 120.300 -0.098 0.000 2.436 309 Y HA 0.204 4.754 4.550 -0.000 0.000 0.336 309 Y C -1.573 174.058 175.900 -0.448 0.000 1.049 309 Y CA -1.939 55.978 58.100 -0.306 0.000 1.294 309 Y CB 1.234 39.511 38.460 -0.305 0.000 1.179 309 Y HN -0.055 nan 8.280 nan 0.000 0.520 310 P HA -0.016 nan 4.420 nan 0.000 0.240 310 P C -0.145 176.810 177.300 -0.575 0.000 1.190 310 P CA 0.922 63.529 63.100 -0.822 0.000 0.781 310 P CB 0.168 31.350 31.700 -0.864 0.000 0.931 311 F N -1.877 117.578 119.950 -0.824 0.000 2.750 311 F HA 0.284 4.811 4.527 -0.000 0.000 0.297 311 F C 1.484 177.212 175.800 -0.120 0.000 1.138 311 F CA -0.749 56.982 58.000 -0.449 0.000 1.346 311 F CB -1.315 37.434 39.000 -0.419 0.000 0.965 311 F HN 0.090 nan 8.300 nan 0.000 0.514 312 H N -1.776 117.411 119.070 0.194 0.000 2.516 312 H HA 0.114 4.670 4.556 -0.000 0.000 0.284 312 H C 0.776 176.181 175.328 0.127 0.000 0.999 312 H CA -0.031 56.142 56.048 0.208 0.000 1.303 312 H CB 0.425 30.302 29.762 0.192 0.000 1.452 312 H HN -0.087 nan 8.280 nan 0.000 0.530 313 E N 1.968 122.276 120.200 0.180 0.000 2.415 313 E HA -0.058 4.292 4.350 -0.000 0.000 0.262 313 E C 0.284 176.966 176.600 0.136 0.000 1.038 313 E CA 0.117 56.581 56.400 0.106 0.000 0.921 313 E CB 0.597 30.293 29.700 -0.006 0.000 0.950 313 E HN 0.367 nan 8.360 nan 0.000 0.438 314 E N 2.872 123.168 120.200 0.160 0.000 2.366 314 E HA 0.036 4.386 4.350 -0.000 0.000 0.266 314 E C 0.195 176.994 176.600 0.331 0.000 1.015 314 E CA -0.200 56.342 56.400 0.237 0.000 0.906 314 E CB 0.108 29.955 29.700 0.244 0.000 0.979 314 E HN 0.397 nan 8.360 nan 0.000 0.443 315 F N 0.000 119.983 119.950 0.055 0.000 2.286 315 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 315 F CA 0.000 58.033 58.000 0.055 0.000 1.383 315 F CB 0.000 38.996 39.000 -0.007 0.000 1.145 315 F HN 0.000 nan 8.300 nan 0.000 0.574