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 2bx4_1_A DATA FIRST_RESID 3 DATA SEQUENCE FRKMAFPSGK VEGCMVQVTC GTTTLNGLWL DDTVYCPRHV ICTAEDMLNP DATA SEQUENCE NYEDLLIRKS NHSFLVQAGN VQLRVIGHSM QNCLLRLKVD TSNPKTPKYK DATA SEQUENCE FVRIQPGQTF SVLACYNGSP SGVYQCAMRP NHTIKGSFLN GSCGSVGFNI DATA SEQUENCE DYDCVSFCYM HHMELPTGVH AGTDLEGKFY GPFVDRQTAQ AAGTDTTITL DATA SEQUENCE NVLAWLYAAV INGDRWFLNR FTTTLNDFNL VAMKYNYEPL TQDHVDILGP DATA SEQUENCE LSAQTGIAVL DMCAALKELL QNGMNGRTIL GSTILEDEFT PFDVVRQC 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 3 F HA 0.000 nan 4.527 nan 0.000 0.279 3 F C 0.000 175.860 175.800 0.100 0.000 0.967 3 F CA 0.000 58.011 58.000 0.018 0.000 1.383 3 F CB 0.000 38.974 39.000 -0.043 0.000 1.145 4 R N 3.657 124.057 120.500 -0.166 0.000 2.346 4 R HA 0.421 4.771 4.340 0.017 0.000 0.311 4 R C -0.921 175.486 176.300 0.179 0.000 0.983 4 R CA -0.727 55.383 56.100 0.015 0.000 0.880 4 R CB 1.343 31.593 30.300 -0.082 0.000 1.100 4 R HN 0.539 nan 8.270 nan 0.000 0.453 5 K N 4.296 124.900 120.400 0.339 0.000 2.292 5 K HA 0.144 4.474 4.320 0.017 0.000 0.290 5 K C -0.610 176.083 176.600 0.155 0.000 1.083 5 K CA 0.034 56.551 56.287 0.384 0.000 0.918 5 K CB 0.489 33.085 32.500 0.159 0.000 1.089 5 K HN 0.508 nan 8.250 nan 0.000 0.473 6 M N 3.525 123.208 119.600 0.137 0.000 2.264 6 M HA 0.368 4.858 4.480 0.017 0.000 0.352 6 M C -0.869 175.370 176.300 -0.101 0.000 1.173 6 M CA -0.247 55.046 55.300 -0.011 0.000 1.075 6 M CB 1.560 34.120 32.600 -0.067 0.000 1.621 6 M HN 0.695 nan 8.290 nan 0.000 0.457 7 A N 3.798 126.557 122.820 -0.102 0.000 2.320 7 A HA 0.739 5.069 4.320 0.017 0.000 0.334 7 A C -1.030 176.473 177.584 -0.135 0.000 1.147 7 A CA -0.659 51.300 52.037 -0.130 0.000 0.820 7 A CB 0.552 19.528 19.000 -0.040 0.000 1.218 7 A HN 0.768 nan 8.150 nan 0.000 0.482 8 F N 1.027 120.960 119.950 -0.028 0.000 2.506 8 F HA 0.301 4.832 4.527 0.006 0.000 0.351 8 F C -1.631 174.267 175.800 0.163 0.000 1.136 8 F CA -0.925 57.118 58.000 0.070 0.000 1.298 8 F CB 0.150 39.218 39.000 0.113 0.000 1.145 8 F HN 0.315 nan 8.300 nan 0.000 0.593 9 P HA -0.012 nan 4.420 nan 0.000 0.263 9 P C 0.130 177.607 177.300 0.295 0.000 1.195 9 P CA 0.263 63.507 63.100 0.241 0.000 0.762 9 P CB 0.589 32.385 31.700 0.160 0.000 0.799 10 S N 1.484 117.333 115.700 0.249 0.000 2.593 10 S HA 0.024 4.504 4.470 0.017 0.000 0.217 10 S C 2.087 176.696 174.600 0.014 0.000 0.966 10 S CA 0.395 58.717 58.200 0.204 0.000 0.914 10 S CB -0.809 62.536 63.200 0.243 0.000 0.776 10 S HN 0.488 nan 8.310 nan 0.000 0.523 11 G N 2.778 111.599 108.800 0.034 0.000 2.513 11 G HA2 -0.261 3.708 3.960 0.017 0.000 0.219 11 G HA3 -0.261 3.708 3.960 0.017 0.000 0.219 11 G C 1.462 176.341 174.900 -0.035 0.000 1.160 11 G CA 0.937 46.041 45.100 0.007 0.000 0.767 11 G HN 0.592 nan 8.290 nan 0.000 0.571 12 K N -0.280 120.076 120.400 -0.073 0.000 2.283 12 K HA 0.095 4.425 4.320 0.017 0.000 0.202 12 K C 2.344 178.876 176.600 -0.113 0.000 1.048 12 K CA 0.617 56.850 56.287 -0.090 0.000 0.948 12 K CB 0.125 32.562 32.500 -0.104 0.000 0.742 12 K HN 0.296 nan 8.250 nan 0.000 0.458 13 V N 0.876 120.661 119.914 -0.213 0.000 2.685 13 V HA -0.090 4.040 4.120 0.017 0.000 0.244 13 V C 1.729 177.795 176.094 -0.047 0.000 1.054 13 V CA 1.077 63.275 62.300 -0.170 0.000 1.076 13 V CB -0.145 31.335 31.823 -0.572 0.000 0.725 13 V HN 0.229 nan 8.190 nan 0.000 0.467 14 E N 1.037 121.213 120.200 -0.041 0.000 2.130 14 E HA -0.214 4.146 4.350 0.017 0.000 0.196 14 E C 2.237 178.855 176.600 0.031 0.000 0.998 14 E CA 1.469 57.878 56.400 0.014 0.000 0.806 14 E CB -0.412 29.304 29.700 0.026 0.000 0.738 14 E HN 0.637 nan 8.360 nan 0.000 0.459 15 G N -0.064 108.744 108.800 0.013 0.000 2.509 15 G HA2 -0.209 3.761 3.960 0.017 0.000 0.218 15 G HA3 -0.209 3.761 3.960 0.017 0.000 0.218 15 G C 1.311 176.226 174.900 0.025 0.000 1.124 15 G CA 0.617 45.725 45.100 0.014 0.000 0.776 15 G HN 0.306 nan 8.290 nan 0.000 0.547 16 C N 1.044 120.361 119.300 0.028 0.000 2.697 16 C HA 0.423 4.893 4.460 0.017 0.000 0.267 16 C C 0.589 175.647 174.990 0.114 0.000 1.278 16 C CA -0.835 58.211 59.018 0.046 0.000 1.708 16 C CB -1.064 26.669 27.740 -0.012 0.000 1.860 16 C HN 0.221 nan 8.230 nan 0.000 0.589 17 M N 2.342 122.004 119.600 0.103 0.000 2.120 17 M HA 0.444 4.934 4.480 0.017 0.000 0.354 17 M C -0.102 176.258 176.300 0.101 0.000 1.287 17 M CA 0.092 55.440 55.300 0.080 0.000 1.103 17 M CB 0.452 33.085 32.600 0.055 0.000 1.623 17 M HN 0.209 nan 8.290 nan 0.000 0.471 18 V N 2.474 122.422 119.914 0.056 0.000 3.141 18 V HA 0.795 4.925 4.120 0.017 0.000 0.312 18 V C -0.999 175.077 176.094 -0.029 0.000 1.157 18 V CA -1.090 61.210 62.300 0.000 0.000 1.041 18 V CB 2.063 33.834 31.823 -0.087 0.000 1.071 18 V HN 0.863 nan 8.190 nan 0.000 0.441 19 Q N 0.730 120.502 119.800 -0.046 0.000 2.312 19 Q HA 0.831 5.180 4.340 0.017 0.000 0.263 19 Q C -1.423 174.543 176.000 -0.057 0.000 0.995 19 Q CA -0.873 54.908 55.803 -0.037 0.000 0.853 19 Q CB 2.198 30.929 28.738 -0.011 0.000 1.300 19 Q HN 0.613 nan 8.270 nan 0.000 0.448 20 V N 2.606 122.492 119.914 -0.047 0.000 2.370 20 V HA 0.431 4.561 4.120 0.017 0.000 0.283 20 V C -0.486 175.609 176.094 0.002 0.000 1.023 20 V CA -0.490 61.792 62.300 -0.030 0.000 0.857 20 V CB 1.566 33.359 31.823 -0.050 0.000 0.985 20 V HN 0.942 nan 8.190 nan 0.000 0.443 21 T N 3.946 118.512 114.554 0.019 0.000 2.809 21 T HA 0.266 4.626 4.350 0.017 0.000 0.296 21 T C -0.577 174.128 174.700 0.008 0.000 1.015 21 T CA -0.222 61.885 62.100 0.011 0.000 0.954 21 T CB 0.876 69.742 68.868 -0.002 0.000 0.950 21 T HN 0.721 nan 8.240 nan 0.000 0.450 22 C N 4.495 123.795 119.300 -0.001 0.000 2.291 22 C HA 0.729 5.199 4.460 0.017 0.000 0.322 22 C C 1.489 176.431 174.990 -0.080 0.000 1.205 22 C CA 0.872 59.843 59.018 -0.079 0.000 1.495 22 C CB -1.495 26.213 27.740 -0.053 0.000 2.127 22 C HN 1.205 nan 8.230 nan 0.000 0.452 23 G N 4.942 113.682 108.800 -0.100 0.000 2.574 23 G HA2 -0.338 3.632 3.960 0.017 0.000 0.301 23 G HA3 -0.338 3.632 3.960 0.017 0.000 0.301 23 G C 1.079 175.958 174.900 -0.036 0.000 1.166 23 G CA 0.927 45.985 45.100 -0.071 0.000 0.971 23 G HN 1.061 nan 8.290 nan 0.000 0.542 24 T N 1.089 115.631 114.554 -0.021 0.000 3.086 24 T HA 0.419 4.779 4.350 0.017 0.000 0.250 24 T C 0.778 175.485 174.700 0.012 0.000 1.074 24 T CA 1.659 63.757 62.100 -0.003 0.000 0.988 24 T CB -0.342 68.526 68.868 0.000 0.000 0.988 24 T HN 0.697 nan 8.240 nan 0.000 0.530 25 T N 1.817 116.377 114.554 0.011 0.000 2.743 25 T HA 0.474 4.834 4.350 0.017 0.000 0.292 25 T C -0.350 174.362 174.700 0.021 0.000 0.972 25 T CA -0.381 61.737 62.100 0.029 0.000 0.967 25 T CB 1.336 70.228 68.868 0.039 0.000 0.926 25 T HN 0.122 nan 8.240 nan 0.000 0.459 26 T N 4.561 119.134 114.554 0.031 0.000 2.840 26 T HA 0.684 5.044 4.350 0.017 0.000 0.287 26 T C -1.016 173.703 174.700 0.031 0.000 0.991 26 T CA -0.742 61.373 62.100 0.025 0.000 0.964 26 T CB -0.011 68.874 68.868 0.028 0.000 0.954 26 T HN 0.484 nan 8.240 nan 0.000 0.438 27 L N 2.691 123.915 121.223 0.002 0.000 2.502 27 L HA 0.742 5.092 4.340 0.017 0.000 0.253 27 L C -0.444 176.406 176.870 -0.032 0.000 1.070 27 L CA -1.243 53.592 54.840 -0.008 0.000 0.871 27 L CB 0.796 42.826 42.059 -0.048 0.000 1.487 27 L HN 0.374 nan 8.230 nan 0.000 0.408 28 N N -0.070 118.607 118.700 -0.038 0.000 2.503 28 N HA 0.614 5.364 4.740 0.017 0.000 0.267 28 N C -0.284 175.184 175.510 -0.071 0.000 1.214 28 N CA 0.318 53.341 53.050 -0.045 0.000 0.959 28 N CB 1.486 39.947 38.487 -0.044 0.000 1.142 28 N HN 1.010 nan 8.380 nan 0.000 0.455 29 G N 0.009 108.774 108.800 -0.058 0.000 2.612 29 G HA2 0.519 4.489 3.960 0.017 0.000 0.298 29 G HA3 0.519 4.489 3.960 0.017 0.000 0.298 29 G C -1.232 173.647 174.900 -0.036 0.000 1.336 29 G CA -0.578 44.482 45.100 -0.067 0.000 0.953 29 G HN 0.403 nan 8.290 nan 0.000 0.482 30 L N 1.413 122.616 121.223 -0.033 0.000 2.265 30 L HA 0.436 4.786 4.340 0.017 0.000 0.289 30 L C -1.097 175.815 176.870 0.071 0.000 1.033 30 L CA -0.949 53.868 54.840 -0.039 0.000 0.814 30 L CB 1.103 43.061 42.059 -0.169 0.000 1.203 30 L HN 0.624 nan 8.230 nan 0.000 0.423 31 W N 7.939 129.154 121.300 -0.141 0.000 2.278 31 W HA 0.525 5.197 4.660 0.020 0.000 0.317 31 W C -1.733 174.702 176.519 -0.140 0.000 1.030 31 W CA -1.120 56.144 57.345 -0.135 0.000 1.334 31 W CB 0.583 29.984 29.460 -0.099 0.000 1.215 31 W HN 0.223 nan 8.180 nan 0.000 0.405 32 L N 8.146 129.349 121.223 -0.033 0.000 2.376 32 L HA 0.297 4.647 4.340 0.017 0.000 0.275 32 L C 0.374 177.194 176.870 -0.084 0.000 0.987 32 L CA -0.778 53.930 54.840 -0.220 0.000 0.828 32 L CB 1.727 43.481 42.059 -0.507 0.000 1.249 32 L HN 0.406 nan 8.230 nan 0.000 0.409 33 D N 1.596 121.932 120.400 -0.106 0.000 3.452 33 D HA -0.259 4.391 4.640 0.017 0.000 0.164 33 D C 0.125 176.449 176.300 0.041 0.000 1.074 33 D CA 1.896 55.884 54.000 -0.020 0.000 1.069 33 D CB -0.241 40.609 40.800 0.084 0.000 0.527 33 D HN 0.884 nan 8.370 nan 0.000 0.558 34 D N 1.195 121.649 120.400 0.089 0.000 3.071 34 D HA 0.206 4.856 4.640 0.017 0.000 0.259 34 D C -0.381 175.961 176.300 0.070 0.000 1.331 34 D CA -0.001 54.080 54.000 0.136 0.000 0.861 34 D CB -0.260 40.590 40.800 0.085 0.000 1.059 34 D HN 0.196 nan 8.370 nan 0.000 0.486 35 T N -1.140 113.453 114.554 0.064 0.000 2.933 35 T HA 0.440 4.800 4.350 0.017 0.000 0.305 35 T C -0.548 174.033 174.700 -0.198 0.000 1.092 35 T CA -0.703 61.303 62.100 -0.157 0.000 1.008 35 T CB 2.515 71.200 68.868 -0.305 0.000 1.102 35 T HN -0.073 nan 8.240 nan 0.000 0.469 36 V N 2.974 122.661 119.914 -0.379 0.000 2.443 36 V HA 0.438 4.568 4.120 0.017 0.000 0.293 36 V C -1.423 174.403 176.094 -0.447 0.000 1.021 36 V CA -0.913 61.193 62.300 -0.325 0.000 0.848 36 V CB 0.934 32.596 31.823 -0.268 0.000 0.998 36 V HN 0.867 nan 8.190 nan 0.000 0.424 37 Y N 3.899 124.120 120.300 -0.132 0.000 2.342 37 Y HA 0.687 5.245 4.550 0.012 0.000 0.334 37 Y C 0.519 176.298 175.900 -0.201 0.000 1.067 37 Y CA -0.545 57.448 58.100 -0.178 0.000 1.128 37 Y CB 1.710 40.041 38.460 -0.215 0.000 1.200 37 Y HN 0.841 nan 8.280 nan 0.000 0.464 38 C N 1.742 121.002 119.300 -0.067 0.000 3.239 38 C HA 0.654 5.124 4.460 0.017 0.000 0.317 38 C C -3.078 171.776 174.990 -0.226 0.000 1.310 38 C CA -2.859 56.063 59.018 -0.159 0.000 1.371 38 C CB 1.745 29.384 27.740 -0.169 0.000 1.714 38 C HN 0.513 nan 8.230 nan 0.000 0.473 39 P HA 0.188 nan 4.420 nan 0.000 0.265 39 P C 0.654 177.747 177.300 -0.346 0.000 1.193 39 P CA 0.205 62.957 63.100 -0.580 0.000 0.765 39 P CB 0.425 31.511 31.700 -1.023 0.000 0.823 40 R N 3.970 124.382 120.500 -0.146 0.000 2.280 40 R HA -0.118 4.232 4.340 0.017 0.000 0.207 40 R C 1.606 177.982 176.300 0.127 0.000 1.043 40 R CA 0.987 57.059 56.100 -0.047 0.000 1.006 40 R CB -0.864 29.367 30.300 -0.116 0.000 0.885 40 R HN 0.608 nan 8.270 nan 0.000 0.467 41 H N -0.018 119.142 119.070 0.150 0.000 2.563 41 H HA 0.020 4.586 4.556 0.017 0.000 0.272 41 H C 1.542 176.961 175.328 0.151 0.000 1.005 41 H CA 0.740 56.948 56.048 0.268 0.000 1.171 41 H CB 0.063 29.961 29.762 0.226 0.000 1.351 41 H HN 0.162 nan 8.280 nan 0.000 0.602 42 V N 2.507 122.325 119.914 -0.160 0.000 2.490 42 V HA -0.215 3.915 4.120 0.017 0.000 0.250 42 V C 2.481 178.616 176.094 0.069 0.000 1.061 42 V CA 1.642 63.900 62.300 -0.069 0.000 1.064 42 V CB -0.614 31.157 31.823 -0.086 0.000 0.670 42 V HN 0.644 nan 8.190 nan 0.000 0.461 43 I N -1.916 118.735 120.570 0.136 0.000 3.059 43 I HA 0.061 4.240 4.170 0.017 0.000 0.270 43 I C 1.109 177.265 176.117 0.065 0.000 1.238 43 I CA -0.035 61.331 61.300 0.110 0.000 1.478 43 I CB -0.947 37.158 38.000 0.175 0.000 1.097 43 I HN 0.178 nan 8.210 nan 0.000 0.455 44 C N 2.717 122.077 119.300 0.100 0.000 2.652 44 C HA 0.301 4.770 4.460 0.017 0.000 0.412 44 C C 1.513 176.529 174.990 0.044 0.000 1.294 44 C CA -0.048 58.998 59.018 0.046 0.000 2.127 44 C CB 0.338 28.122 27.740 0.074 0.000 2.691 44 C HN 0.593 nan 8.230 nan 0.000 0.615 45 T N -0.569 113.991 114.554 0.010 0.000 3.350 45 T HA 0.516 4.876 4.350 0.017 0.000 0.246 45 T C 0.867 175.574 174.700 0.011 0.000 1.284 45 T CA 0.327 62.432 62.100 0.008 0.000 1.329 45 T CB 0.233 69.095 68.868 -0.011 0.000 1.033 45 T HN 1.518 nan 8.240 nan 0.000 0.632 46 A N 1.983 124.819 122.820 0.027 0.000 1.696 46 A HA -0.361 3.969 4.320 0.017 0.000 0.226 46 A C 1.984 179.572 177.584 0.008 0.000 0.363 46 A CA 2.114 54.164 52.037 0.023 0.000 1.098 46 A CB -1.839 17.175 19.000 0.024 0.000 1.457 46 A HN 0.618 nan 8.150 nan 0.000 0.714 47 E N -0.584 119.616 120.200 -0.000 0.000 2.208 47 E HA -0.101 4.259 4.350 0.017 0.000 0.193 47 E C 1.243 177.832 176.600 -0.018 0.000 0.988 47 E CA 1.163 57.559 56.400 -0.007 0.000 0.828 47 E CB -0.390 29.305 29.700 -0.009 0.000 0.763 47 E HN 0.766 nan 8.360 nan 0.000 0.478 48 D N 0.042 120.427 120.400 -0.025 0.000 2.347 48 D HA -0.005 4.645 4.640 0.017 0.000 0.213 48 D C 1.580 177.844 176.300 -0.059 0.000 0.985 48 D CA 0.144 54.114 54.000 -0.050 0.000 0.879 48 D CB 0.083 40.845 40.800 -0.063 0.000 0.919 48 D HN 0.021 nan 8.370 nan 0.000 0.526 49 M N -0.327 119.258 119.600 -0.025 0.000 2.394 49 M HA -0.009 4.481 4.480 0.017 0.000 0.264 49 M C 1.419 177.713 176.300 -0.009 0.000 1.073 49 M CA 0.611 55.906 55.300 -0.009 0.000 1.111 49 M CB -0.014 32.594 32.600 0.013 0.000 1.401 49 M HN -0.065 nan 8.290 nan 0.000 0.448 50 L N 0.824 122.038 121.223 -0.014 0.000 2.042 50 L HA -0.161 4.189 4.340 0.017 0.000 0.210 50 L C 0.250 177.113 176.870 -0.011 0.000 1.076 50 L CA 1.309 56.144 54.840 -0.009 0.000 0.749 50 L CB -0.649 41.404 42.059 -0.010 0.000 0.893 50 L HN 0.529 nan 8.230 nan 0.000 0.432 51 N N -2.606 116.078 118.700 -0.027 0.000 2.969 51 N HA 0.266 5.016 4.740 0.017 0.000 0.230 51 N C -3.031 172.435 175.510 -0.073 0.000 1.397 51 N CA -1.234 51.799 53.050 -0.030 0.000 0.762 51 N CB -0.123 38.355 38.487 -0.016 0.000 1.495 51 N HN -0.148 nan 8.380 nan 0.000 0.583 52 P HA 0.350 nan 4.420 nan 0.000 0.286 52 P C -0.652 176.493 177.300 -0.258 0.000 1.261 52 P CA -0.392 62.528 63.100 -0.300 0.000 0.821 52 P CB 0.928 32.228 31.700 -0.667 0.000 1.013 53 N N 1.524 120.098 118.700 -0.210 0.000 2.817 53 N HA 0.119 4.869 4.740 0.017 0.000 0.234 53 N C 0.416 175.884 175.510 -0.071 0.000 1.066 53 N CA -0.297 52.704 53.050 -0.082 0.000 0.926 53 N CB -0.161 38.305 38.487 -0.036 0.000 1.176 53 N HN 0.303 nan 8.380 nan 0.000 0.506 54 Y N 1.388 121.717 120.300 0.048 0.000 2.207 54 Y HA -0.209 4.351 4.550 0.017 0.000 0.287 54 Y C 1.702 177.636 175.900 0.058 0.000 1.156 54 Y CA 1.336 59.472 58.100 0.061 0.000 1.182 54 Y CB 0.424 38.926 38.460 0.071 0.000 0.979 54 Y HN 0.468 nan 8.280 nan 0.000 0.521 55 E N -0.184 120.135 120.200 0.198 0.000 2.047 55 E HA -0.204 4.156 4.350 0.017 0.000 0.191 55 E C 1.814 178.471 176.600 0.094 0.000 0.987 55 E CA 1.417 57.894 56.400 0.129 0.000 0.799 55 E CB -0.317 29.439 29.700 0.092 0.000 0.752 55 E HN 0.338 nan 8.360 nan 0.000 0.449 56 D N -0.117 120.322 120.400 0.065 0.000 2.104 56 D HA -0.153 4.496 4.640 0.017 0.000 0.194 56 D C 1.626 177.945 176.300 0.032 0.000 0.994 56 D CA 0.856 54.877 54.000 0.036 0.000 0.830 56 D CB -0.041 40.767 40.800 0.014 0.000 0.959 56 D HN 0.038 nan 8.370 nan 0.000 0.452 57 L N 0.027 121.266 121.223 0.027 0.000 2.141 57 L HA -0.025 4.325 4.340 0.017 0.000 0.209 57 L C 2.340 179.249 176.870 0.064 0.000 1.094 57 L CA 0.849 55.701 54.840 0.019 0.000 0.763 57 L CB -0.837 41.209 42.059 -0.022 0.000 0.908 57 L HN 0.181 nan 8.230 nan 0.000 0.437 58 L N -1.021 120.278 121.223 0.125 0.000 2.156 58 L HA -0.075 4.275 4.340 0.017 0.000 0.208 58 L C 2.259 179.224 176.870 0.159 0.000 1.095 58 L CA 1.397 56.346 54.840 0.181 0.000 0.770 58 L CB -0.281 41.912 42.059 0.224 0.000 0.914 58 L HN 0.153 nan 8.230 nan 0.000 0.439 59 I N 0.104 120.742 120.570 0.113 0.000 2.226 59 I HA -0.289 3.891 4.170 0.017 0.000 0.245 59 I C 2.176 178.325 176.117 0.054 0.000 1.100 59 I CA 1.508 62.864 61.300 0.094 0.000 1.374 59 I CB -0.367 37.671 38.000 0.064 0.000 1.057 59 I HN 0.339 nan 8.210 nan 0.000 0.413 60 R N 0.616 121.127 120.500 0.020 0.000 2.319 60 R HA 0.113 4.463 4.340 0.017 0.000 0.204 60 R C -0.007 176.243 176.300 -0.083 0.000 0.954 60 R CA 0.179 56.265 56.100 -0.023 0.000 1.066 60 R CB -0.142 30.143 30.300 -0.026 0.000 0.991 60 R HN 0.052 nan 8.270 nan 0.000 0.486 61 K N 1.550 121.894 120.400 -0.093 0.000 2.206 61 K HA 0.355 4.685 4.320 0.017 0.000 0.264 61 K C -0.670 175.722 176.600 -0.347 0.000 0.967 61 K CA -0.454 55.685 56.287 -0.247 0.000 0.844 61 K CB 2.211 34.580 32.500 -0.218 0.000 1.099 61 K HN -0.025 nan 8.250 nan 0.000 0.441 62 S N 1.197 116.597 115.700 -0.500 0.000 2.747 62 S HA 0.260 4.740 4.470 0.017 0.000 0.300 62 S C 1.089 175.389 174.600 -0.500 0.000 1.121 62 S CA -0.755 57.143 58.200 -0.503 0.000 0.995 62 S CB 0.837 63.756 63.200 -0.468 0.000 1.113 62 S HN 0.459 nan 8.310 nan 0.000 0.547 63 N N 1.290 119.857 118.700 -0.223 0.000 2.381 63 N HA -0.107 4.642 4.740 0.017 0.000 0.182 63 N C 1.084 176.624 175.510 0.050 0.000 1.025 63 N CA 1.029 54.108 53.050 0.049 0.000 0.888 63 N CB -0.402 38.162 38.487 0.128 0.000 0.965 63 N HN 0.759 nan 8.380 nan 0.000 0.438 64 H N -2.733 116.312 119.070 -0.041 0.000 2.526 64 H HA 0.403 4.969 4.556 0.016 0.000 0.274 64 H C 1.091 176.334 175.328 -0.143 0.000 0.999 64 H CA 0.053 56.063 56.048 -0.062 0.000 1.157 64 H CB 0.082 29.810 29.762 -0.056 0.000 1.407 64 H HN -0.111 nan 8.280 nan 0.000 0.568 65 S N -0.136 115.242 115.700 -0.536 0.000 2.548 65 S HA 0.165 4.645 4.470 0.017 0.000 0.215 65 S C -0.367 173.848 174.600 -0.643 0.000 0.976 65 S CA -0.274 57.554 58.200 -0.620 0.000 0.908 65 S CB -0.053 62.642 63.200 -0.842 0.000 0.781 65 S HN 0.290 nan 8.310 nan 0.000 0.519 66 F N 1.359 121.227 119.950 -0.136 0.000 2.427 66 F HA 0.524 5.061 4.527 0.017 0.000 0.346 66 F C -0.322 175.424 175.800 -0.090 0.000 1.120 66 F CA -1.066 56.869 58.000 -0.109 0.000 1.033 66 F CB 1.079 40.010 39.000 -0.115 0.000 1.126 66 F HN -0.086 nan 8.300 nan 0.000 0.462 67 L N 5.572 126.844 121.223 0.082 0.000 2.321 67 L HA 0.507 4.857 4.340 0.017 0.000 0.272 67 L C -0.868 175.991 176.870 -0.018 0.000 1.050 67 L CA -0.379 54.469 54.840 0.014 0.000 0.893 67 L CB 0.500 42.554 42.059 -0.008 0.000 1.272 67 L HN 0.366 nan 8.230 nan 0.000 0.435 68 V N 4.502 124.379 119.914 -0.062 0.000 2.461 68 V HA 0.393 4.523 4.120 0.017 0.000 0.275 68 V C 0.037 176.029 176.094 -0.171 0.000 1.047 68 V CA -0.340 61.872 62.300 -0.147 0.000 0.955 68 V CB 1.092 32.770 31.823 -0.241 0.000 0.988 68 V HN 0.764 nan 8.190 nan 0.000 0.471 69 Q N 3.372 123.077 119.800 -0.158 0.000 2.274 69 Q HA 0.662 5.012 4.340 0.017 0.000 0.268 69 Q C -0.617 175.307 176.000 -0.126 0.000 1.015 69 Q CA -0.653 55.071 55.803 -0.131 0.000 0.775 69 Q CB 1.933 30.631 28.738 -0.067 0.000 1.256 69 Q HN 0.856 nan 8.270 nan 0.000 0.442 70 A N 3.438 126.176 122.820 -0.137 0.000 3.245 70 A HA 0.630 4.960 4.320 0.017 0.000 0.282 70 A C 0.839 178.439 177.584 0.028 0.000 1.417 70 A CA 0.501 52.513 52.037 -0.041 0.000 1.149 70 A CB -0.611 18.368 19.000 -0.035 0.000 1.155 70 A HN 1.171 nan 8.150 nan 0.000 0.602 71 G N 1.712 110.523 108.800 0.020 0.000 2.720 71 G HA2 -0.391 3.579 3.960 0.017 0.000 0.293 71 G HA3 -0.391 3.579 3.960 0.017 0.000 0.293 71 G C 0.963 175.873 174.900 0.017 0.000 1.256 71 G CA 0.653 45.771 45.100 0.030 0.000 0.974 71 G HN 0.545 nan 8.290 nan 0.000 0.551 72 N N 0.759 119.473 118.700 0.023 0.000 2.333 72 N HA 0.171 4.921 4.740 0.017 0.000 0.178 72 N C 1.013 176.526 175.510 0.004 0.000 1.018 72 N CA 1.238 54.298 53.050 0.015 0.000 0.882 72 N CB -0.039 38.461 38.487 0.022 0.000 0.984 72 N HN 0.650 nan 8.380 nan 0.000 0.434 73 V N 1.744 121.661 119.914 0.005 0.000 2.432 73 V HA 0.203 4.333 4.120 0.017 0.000 0.271 73 V C 0.168 176.224 176.094 -0.063 0.000 1.046 73 V CA -0.540 61.752 62.300 -0.014 0.000 0.945 73 V CB 0.838 32.669 31.823 0.013 0.000 0.992 73 V HN 0.117 nan 8.190 nan 0.000 0.471 74 Q N 3.798 123.561 119.800 -0.062 0.000 2.257 74 Q HA 0.576 4.926 4.340 0.017 0.000 0.255 74 Q C -0.721 175.214 176.000 -0.110 0.000 0.920 74 Q CA -0.603 55.147 55.803 -0.088 0.000 0.927 74 Q CB 2.030 30.735 28.738 -0.055 0.000 1.229 74 Q HN 0.584 nan 8.270 nan 0.000 0.433 75 L N 1.990 123.110 121.223 -0.172 0.000 2.985 75 L HA 0.530 4.880 4.340 0.017 0.000 0.201 75 L C 0.080 176.887 176.870 -0.106 0.000 1.291 75 L CA -0.449 54.285 54.840 -0.176 0.000 1.141 75 L CB 0.365 42.227 42.059 -0.328 0.000 2.131 75 L HN 0.608 nan 8.230 nan 0.000 0.538 76 R N -1.594 118.850 120.500 -0.094 0.000 2.604 76 R HA 0.660 5.010 4.340 0.017 0.000 0.270 76 R C -2.006 174.269 176.300 -0.041 0.000 1.052 76 R CA -0.818 55.256 56.100 -0.043 0.000 0.902 76 R CB 0.985 31.276 30.300 -0.014 0.000 1.233 76 R HN 0.145 nan 8.270 nan 0.000 0.455 77 V N 4.570 124.480 119.914 -0.007 0.000 2.461 77 V HA 0.205 4.335 4.120 0.017 0.000 0.275 77 V C 1.325 177.439 176.094 0.033 0.000 1.047 77 V CA -0.313 61.986 62.300 -0.002 0.000 0.955 77 V CB 1.041 32.886 31.823 0.036 0.000 0.988 77 V HN 0.888 nan 8.190 nan 0.000 0.471 78 I N 1.283 121.864 120.570 0.018 0.000 4.187 78 I HA 0.592 4.772 4.170 0.017 0.000 0.326 78 I C 0.909 177.055 176.117 0.049 0.000 1.302 78 I CA 0.302 61.624 61.300 0.037 0.000 1.196 78 I CB 0.874 38.886 38.000 0.020 0.000 1.095 78 I HN 0.630 nan 8.210 nan 0.000 0.411 79 G N 3.525 112.342 108.800 0.028 0.000 2.770 79 G HA2 0.289 4.259 3.960 0.017 0.000 0.298 79 G HA3 0.289 4.259 3.960 0.017 0.000 0.298 79 G C -0.754 174.129 174.900 -0.029 0.000 1.534 79 G CA -0.376 44.728 45.100 0.007 0.000 1.046 79 G HN 0.414 nan 8.290 nan 0.000 0.548 80 H N 0.130 119.147 119.070 -0.088 0.000 2.652 80 H HA 0.757 5.322 4.556 0.016 0.000 0.349 80 H C -0.809 174.461 175.328 -0.096 0.000 1.099 80 H CA -0.412 55.536 56.048 -0.166 0.000 1.417 80 H CB 1.851 31.538 29.762 -0.125 0.000 1.457 80 H HN 0.286 nan 8.280 nan 0.000 0.568 81 S N 2.676 118.262 115.700 -0.191 0.000 2.656 81 S HA 0.518 4.998 4.470 0.017 0.000 0.273 81 S C -1.156 173.391 174.600 -0.088 0.000 1.168 81 S CA -1.067 57.031 58.200 -0.170 0.000 0.817 81 S CB 1.607 64.728 63.200 -0.132 0.000 1.146 81 S HN 0.799 nan 8.310 nan 0.000 0.475 82 M N 2.984 122.552 119.600 -0.054 0.000 2.197 82 M HA 0.464 4.954 4.480 0.017 0.000 0.301 82 M C -1.445 174.839 176.300 -0.025 0.000 0.987 82 M CA -0.306 54.976 55.300 -0.029 0.000 0.921 82 M CB 1.612 34.212 32.600 -0.000 0.000 1.569 82 M HN 0.724 nan 8.290 nan 0.000 0.431 83 Q N 5.195 124.982 119.800 -0.022 0.000 2.506 83 Q HA 0.297 4.647 4.340 0.017 0.000 0.242 83 Q C -0.189 175.783 176.000 -0.047 0.000 1.060 83 Q CA -0.174 55.620 55.803 -0.016 0.000 0.826 83 Q CB 0.496 29.248 28.738 0.024 0.000 1.169 83 Q HN 1.040 nan 8.270 nan 0.000 0.521 84 N N 1.255 119.926 118.700 -0.048 0.000 2.255 84 N HA -0.298 4.452 4.740 0.017 0.000 0.167 84 N C 0.023 175.482 175.510 -0.086 0.000 0.511 84 N CA 2.166 55.181 53.050 -0.059 0.000 1.462 84 N CB -1.277 37.168 38.487 -0.070 0.000 1.370 84 N HN 0.630 nan 8.380 nan 0.000 0.407 85 C N 0.974 120.215 119.300 -0.098 0.000 2.778 85 C HA 0.593 5.063 4.460 0.017 0.000 0.294 85 C C 0.397 175.359 174.990 -0.046 0.000 1.331 85 C CA -0.437 58.524 59.018 -0.095 0.000 1.741 85 C CB -1.225 26.502 27.740 -0.022 0.000 2.106 85 C HN 0.312 nan 8.230 nan 0.000 0.603 86 L N 0.697 121.877 121.223 -0.072 0.000 2.354 86 L HA 0.675 5.025 4.340 0.017 0.000 0.269 86 L C -0.716 176.124 176.870 -0.050 0.000 1.005 86 L CA -0.644 54.165 54.840 -0.051 0.000 0.819 86 L CB 1.487 43.509 42.059 -0.061 0.000 1.311 86 L HN 0.054 nan 8.230 nan 0.000 0.423 87 L N 4.396 125.577 121.223 -0.069 0.000 2.255 87 L HA 0.486 4.836 4.340 0.017 0.000 0.289 87 L C -0.146 176.647 176.870 -0.127 0.000 1.046 87 L CA -0.006 54.769 54.840 -0.108 0.000 0.816 87 L CB 0.440 42.405 42.059 -0.157 0.000 1.197 87 L HN 0.637 nan 8.230 nan 0.000 0.427 88 R N 6.144 126.573 120.500 -0.118 0.000 2.205 88 R HA 0.436 4.786 4.340 0.017 0.000 0.342 88 R C -1.537 174.610 176.300 -0.256 0.000 1.058 88 R CA -0.442 55.549 56.100 -0.181 0.000 0.904 88 R CB 0.254 30.517 30.300 -0.062 0.000 1.089 88 R HN 0.708 nan 8.270 nan 0.000 0.471 89 L N 5.471 126.492 121.223 -0.336 0.000 2.276 89 L HA 0.370 4.720 4.340 0.017 0.000 0.286 89 L C 0.090 176.814 176.870 -0.243 0.000 1.024 89 L CA -0.789 53.865 54.840 -0.310 0.000 0.826 89 L CB 1.427 43.259 42.059 -0.378 0.000 1.211 89 L HN 0.384 nan 8.230 nan 0.000 0.422 90 K N 3.840 124.142 120.400 -0.162 0.000 2.349 90 K HA 0.330 4.660 4.320 0.017 0.000 0.288 90 K C -0.232 176.321 176.600 -0.078 0.000 1.058 90 K CA -0.146 56.078 56.287 -0.104 0.000 0.953 90 K CB 1.724 34.186 32.500 -0.064 0.000 0.997 90 K HN 0.430 nan 8.250 nan 0.000 0.477 91 V N -0.504 119.375 119.914 -0.059 0.000 3.093 91 V HA 0.275 4.405 4.120 0.017 0.000 0.320 91 V C 1.202 177.302 176.094 0.009 0.000 1.093 91 V CA -0.679 61.592 62.300 -0.048 0.000 1.016 91 V CB 1.451 33.206 31.823 -0.114 0.000 1.096 91 V HN 0.692 nan 8.190 nan 0.000 0.452 92 D N 0.978 121.384 120.400 0.009 0.000 2.120 92 D HA -0.050 4.600 4.640 0.017 0.000 0.202 92 D C 0.953 177.295 176.300 0.070 0.000 0.972 92 D CA 1.542 55.561 54.000 0.032 0.000 0.837 92 D CB -0.746 40.066 40.800 0.019 0.000 0.989 92 D HN 0.841 nan 8.370 nan 0.000 0.469 93 T N -1.439 113.183 114.554 0.113 0.000 2.829 93 T HA 0.459 4.819 4.350 0.017 0.000 0.282 93 T C 0.004 174.885 174.700 0.303 0.000 0.990 93 T CA -0.889 61.319 62.100 0.181 0.000 1.028 93 T CB 1.834 70.822 68.868 0.200 0.000 0.951 93 T HN 0.069 nan 8.240 nan 0.000 0.460 94 S N 2.254 118.061 115.700 0.178 0.000 2.565 94 S HA 0.211 4.691 4.470 0.017 0.000 0.274 94 S C 0.276 174.837 174.600 -0.065 0.000 1.309 94 S CA -0.747 57.507 58.200 0.090 0.000 1.043 94 S CB -0.097 63.114 63.200 0.017 0.000 0.939 94 S HN 0.775 nan 8.310 nan 0.000 0.504 95 N N 4.657 123.062 118.700 -0.492 0.000 2.431 95 N HA 0.207 4.957 4.740 0.017 0.000 0.265 95 N C -1.386 173.819 175.510 -0.508 0.000 1.184 95 N CA -1.907 50.491 53.050 -1.086 0.000 0.943 95 N CB 1.121 38.482 38.487 -1.876 0.000 1.080 95 N HN 0.410 nan 8.380 nan 0.000 0.477 96 P HA -0.060 nan 4.420 nan 0.000 0.226 96 P C 0.095 177.295 177.300 -0.167 0.000 1.153 96 P CA 1.070 64.064 63.100 -0.178 0.000 0.777 96 P CB 0.361 32.002 31.700 -0.098 0.000 0.794 97 K N -0.623 119.635 120.400 -0.236 0.000 2.374 97 K HA 0.117 4.447 4.320 0.017 0.000 0.196 97 K C 0.192 176.702 176.600 -0.150 0.000 1.023 97 K CA 0.032 56.222 56.287 -0.161 0.000 1.103 97 K CB -0.085 32.332 32.500 -0.138 0.000 0.848 97 K HN 0.043 nan 8.250 nan 0.000 0.528 98 T N 4.487 118.926 114.554 -0.193 0.000 2.792 98 T HA 0.038 4.398 4.350 0.017 0.000 0.286 98 T C -1.811 172.890 174.700 0.002 0.000 0.970 98 T CA -0.819 61.219 62.100 -0.104 0.000 1.187 98 T CB 0.405 69.217 68.868 -0.093 0.000 0.915 98 T HN 0.173 nan 8.240 nan 0.000 0.529 99 P HA 0.342 nan 4.420 nan 0.000 0.297 99 P C -0.639 176.741 177.300 0.133 0.000 1.307 99 P CA -0.937 62.204 63.100 0.069 0.000 0.773 99 P CB 0.933 32.662 31.700 0.047 0.000 1.265 100 K N 0.345 120.780 120.400 0.057 0.000 2.383 100 K HA 0.194 4.524 4.320 0.017 0.000 0.286 100 K C -0.297 176.342 176.600 0.064 0.000 1.051 100 K CA 0.240 56.531 56.287 0.007 0.000 0.974 100 K CB -0.358 32.121 32.500 -0.035 0.000 0.968 100 K HN 0.472 nan 8.250 nan 0.000 0.475 101 Y N 0.367 120.650 120.300 -0.029 0.000 2.545 101 Y HA 0.550 5.109 4.550 0.014 0.000 0.348 101 Y C -1.038 174.822 175.900 -0.067 0.000 1.002 101 Y CA -1.435 56.667 58.100 0.004 0.000 1.039 101 Y CB 1.471 40.057 38.460 0.210 0.000 1.271 101 Y HN 0.454 nan 8.280 nan 0.000 0.467 102 K N 1.850 122.317 120.400 0.111 0.000 2.502 102 K HA 0.597 4.927 4.320 0.017 0.000 0.257 102 K C -2.145 174.621 176.600 0.277 0.000 0.938 102 K CA -0.730 55.557 56.287 0.001 0.000 0.819 102 K CB 1.877 34.347 32.500 -0.049 0.000 1.333 102 K HN 0.451 nan 8.250 nan 0.000 0.434 103 F N 2.022 122.066 119.950 0.157 0.000 2.405 103 F HA 0.329 4.863 4.527 0.011 0.000 0.355 103 F C 0.296 176.130 175.800 0.056 0.000 1.121 103 F CA -1.092 56.978 58.000 0.116 0.000 1.112 103 F CB 1.507 40.534 39.000 0.045 0.000 1.126 103 F HN 0.412 nan 8.300 nan 0.000 0.481 104 V N 1.530 121.596 119.914 0.252 0.000 2.960 104 V HA 0.677 4.807 4.120 0.017 0.000 0.315 104 V C -0.511 175.662 176.094 0.131 0.000 1.087 104 V CA -1.318 61.068 62.300 0.143 0.000 0.982 104 V CB 2.155 34.034 31.823 0.093 0.000 1.039 104 V HN 0.722 nan 8.190 nan 0.000 0.437 105 R N 2.708 123.280 120.500 0.120 0.000 2.239 105 R HA 0.636 4.986 4.340 0.017 0.000 0.332 105 R C -0.590 175.837 176.300 0.212 0.000 0.988 105 R CA -0.708 55.499 56.100 0.178 0.000 0.859 105 R CB 0.840 31.194 30.300 0.089 0.000 1.148 105 R HN 0.889 nan 8.270 nan 0.000 0.482 106 I N 0.781 121.493 120.570 0.236 0.000 2.529 106 I HA 0.205 4.385 4.170 0.017 0.000 0.284 106 I C 0.206 176.411 176.117 0.147 0.000 1.082 106 I CA -0.342 61.028 61.300 0.117 0.000 1.406 106 I CB 0.800 38.808 38.000 0.013 0.000 1.405 106 I HN 0.356 nan 8.210 nan 0.000 0.548 107 Q N 5.270 125.140 119.800 0.117 0.000 2.394 107 Q HA 0.361 4.711 4.340 0.017 0.000 0.248 107 Q C -2.253 173.785 176.000 0.064 0.000 0.992 107 Q CA -1.600 54.275 55.803 0.120 0.000 0.888 107 Q CB 0.498 29.302 28.738 0.111 0.000 1.257 107 Q HN 0.474 nan 8.270 nan 0.000 0.462 108 P HA 0.064 nan 4.420 nan 0.000 0.268 108 P C 0.444 177.729 177.300 -0.025 0.000 1.204 108 P CA 0.818 63.879 63.100 -0.064 0.000 0.768 108 P CB 0.482 32.067 31.700 -0.192 0.000 0.842 109 G N 1.554 110.328 108.800 -0.044 0.000 2.259 109 G HA2 -0.197 3.773 3.960 0.017 0.000 0.217 109 G HA3 -0.197 3.773 3.960 0.017 0.000 0.217 109 G C 0.111 175.011 174.900 -0.001 0.000 1.001 109 G CA -0.387 44.692 45.100 -0.035 0.000 0.627 109 G HN 0.553 nan 8.290 nan 0.000 0.501 110 Q N 1.001 120.822 119.800 0.035 0.000 2.256 110 Q HA 0.586 4.936 4.340 0.017 0.000 0.232 110 Q C 0.464 176.506 176.000 0.070 0.000 0.965 110 Q CA 0.374 56.222 55.803 0.076 0.000 0.908 110 Q CB 1.185 29.980 28.738 0.095 0.000 1.209 110 Q HN 0.496 nan 8.270 nan 0.000 0.489 111 T N -1.441 113.165 114.554 0.086 0.000 2.932 111 T HA 0.801 5.161 4.350 0.017 0.000 0.289 111 T C -0.687 174.103 174.700 0.150 0.000 1.039 111 T CA -0.779 61.313 62.100 -0.015 0.000 1.024 111 T CB 0.798 69.627 68.868 -0.065 0.000 1.090 111 T HN 0.519 nan 8.240 nan 0.000 0.496 112 F N -1.875 118.023 119.950 -0.085 0.000 2.711 112 F HA 0.788 5.322 4.527 0.011 0.000 0.313 112 F C -0.808 174.873 175.800 -0.198 0.000 1.141 112 F CA -1.313 56.621 58.000 -0.109 0.000 0.941 112 F CB 1.106 40.026 39.000 -0.133 0.000 1.349 112 F HN 0.550 nan 8.300 nan 0.000 0.464 113 S N 0.967 116.546 115.700 -0.201 0.000 2.508 113 S HA 0.706 5.186 4.470 0.017 0.000 0.284 113 S C -0.816 173.477 174.600 -0.511 0.000 1.192 113 S CA -0.685 57.233 58.200 -0.470 0.000 1.070 113 S CB 1.697 64.496 63.200 -0.669 0.000 1.004 113 S HN 0.521 nan 8.310 nan 0.000 0.493 114 V N 3.888 123.542 119.914 -0.433 0.000 2.417 114 V HA 0.379 4.509 4.120 0.017 0.000 0.291 114 V C -0.589 175.382 176.094 -0.206 0.000 1.024 114 V CA -0.725 61.404 62.300 -0.287 0.000 0.861 114 V CB 1.473 32.981 31.823 -0.524 0.000 0.985 114 V HN 0.698 nan 8.190 nan 0.000 0.436 115 L N 5.881 127.207 121.223 0.171 0.000 2.270 115 L HA 0.710 5.060 4.340 0.017 0.000 0.286 115 L C 0.575 177.476 176.870 0.053 0.000 1.059 115 L CA -0.059 54.885 54.840 0.174 0.000 0.839 115 L CB 0.593 42.837 42.059 0.308 0.000 1.221 115 L HN 0.721 nan 8.230 nan 0.000 0.431 116 A N 5.010 127.827 122.820 -0.005 0.000 2.404 116 A HA 0.545 4.875 4.320 0.017 0.000 0.273 116 A C -0.153 177.339 177.584 -0.154 0.000 1.144 116 A CA -0.330 51.664 52.037 -0.071 0.000 0.806 116 A CB -0.290 18.758 19.000 0.080 0.000 1.080 116 A HN 0.809 nan 8.150 nan 0.000 0.509 117 C N 1.002 120.115 119.300 -0.311 0.000 2.719 117 C HA 0.785 5.255 4.460 0.017 0.000 0.327 117 C C -0.920 173.750 174.990 -0.534 0.000 1.238 117 C CA -0.721 58.150 59.018 -0.245 0.000 1.727 117 C CB 0.734 28.432 27.740 -0.071 0.000 2.256 117 C HN 0.777 nan 8.230 nan 0.000 0.489 118 Y N 0.593 120.935 120.300 0.069 0.000 2.322 118 Y HA 0.354 4.913 4.550 0.016 0.000 0.324 118 Y C 0.530 176.458 175.900 0.046 0.000 1.027 118 Y CA -0.459 57.677 58.100 0.060 0.000 1.179 118 Y CB 0.513 39.008 38.460 0.058 0.000 1.136 118 Y HN 0.889 nan 8.280 nan 0.000 0.449 119 N N 2.638 121.423 118.700 0.142 0.000 2.740 119 N HA -0.243 4.507 4.740 0.017 0.000 0.248 119 N C 0.988 176.532 175.510 0.057 0.000 1.062 119 N CA 0.654 53.755 53.050 0.086 0.000 0.704 119 N CB -0.749 37.791 38.487 0.088 0.000 0.968 119 N HN 1.220 nan 8.380 nan 0.000 0.547 120 G N -0.909 107.915 108.800 0.040 0.000 2.253 120 G HA2 -0.321 3.649 3.960 0.017 0.000 0.251 120 G HA3 -0.321 3.649 3.960 0.017 0.000 0.251 120 G C 0.022 174.951 174.900 0.048 0.000 0.998 120 G CA 0.435 45.553 45.100 0.030 0.000 0.621 120 G HN 0.581 nan 8.290 nan 0.000 0.524 121 S N 2.544 118.286 115.700 0.069 0.000 2.422 121 S HA 0.635 5.114 4.470 0.017 0.000 0.308 121 S C -2.334 172.325 174.600 0.098 0.000 1.097 121 S CA -1.220 57.029 58.200 0.082 0.000 1.099 121 S CB 1.314 64.565 63.200 0.086 0.000 0.976 121 S HN 0.167 nan 8.310 nan 0.000 0.471 122 P HA 0.104 nan 4.420 nan 0.000 0.265 122 P C 0.108 177.485 177.300 0.129 0.000 1.193 122 P CA 0.059 63.214 63.100 0.091 0.000 0.765 122 P CB 0.895 32.644 31.700 0.082 0.000 0.823 123 S N 1.632 117.433 115.700 0.169 0.000 2.663 123 S HA 0.448 4.928 4.470 0.017 0.000 0.247 123 S C 0.637 175.353 174.600 0.193 0.000 1.074 123 S CA 0.332 58.656 58.200 0.206 0.000 0.955 123 S CB 0.062 63.464 63.200 0.336 0.000 0.901 123 S HN 0.574 nan 8.310 nan 0.000 0.505 124 G N 0.255 109.178 108.800 0.205 0.000 2.673 124 G HA2 0.585 4.555 3.960 0.017 0.000 0.292 124 G HA3 0.585 4.555 3.960 0.017 0.000 0.292 124 G C -2.198 172.822 174.900 0.199 0.000 1.450 124 G CA -0.307 44.924 45.100 0.218 0.000 0.837 124 G HN 0.741 nan 8.290 nan 0.000 0.505 125 V N 1.180 121.215 119.914 0.201 0.000 2.760 125 V HA 0.895 5.025 4.120 0.017 0.000 0.309 125 V C -1.517 174.680 176.094 0.172 0.000 1.077 125 V CA -0.785 61.586 62.300 0.120 0.000 0.910 125 V CB 1.424 33.332 31.823 0.143 0.000 1.008 125 V HN 1.292 nan 8.190 nan 0.000 0.424 126 Y N 2.863 123.188 120.300 0.041 0.000 2.625 126 Y HA 0.816 5.379 4.550 0.022 0.000 0.338 126 Y C -0.895 174.940 175.900 -0.109 0.000 1.123 126 Y CA -1.333 56.754 58.100 -0.022 0.000 1.046 126 Y CB 1.602 40.053 38.460 -0.015 0.000 1.299 126 Y HN 0.579 nan 8.280 nan 0.000 0.464 127 Q N 1.828 121.662 119.800 0.056 0.000 2.271 127 Q HA 0.722 5.072 4.340 0.017 0.000 0.258 127 Q C -0.838 175.070 176.000 -0.153 0.000 0.936 127 Q CA -0.334 55.395 55.803 -0.124 0.000 0.909 127 Q CB 1.317 29.974 28.738 -0.134 0.000 1.253 127 Q HN 1.018 nan 8.270 nan 0.000 0.440 128 C N 0.760 119.838 119.300 -0.370 0.000 3.307 128 C HA 1.073 5.543 4.460 0.017 0.000 0.350 128 C C -0.713 173.880 174.990 -0.663 0.000 1.549 128 C CA -0.595 58.150 59.018 -0.455 0.000 1.396 128 C CB 0.981 28.495 27.740 -0.376 0.000 1.970 128 C HN 0.959 nan 8.230 nan 0.000 0.441 129 A N 0.371 122.858 122.820 -0.554 0.000 2.454 129 A HA 0.787 5.117 4.320 0.017 0.000 0.302 129 A C -0.728 176.666 177.584 -0.317 0.000 1.079 129 A CA -0.396 51.380 52.037 -0.434 0.000 0.731 129 A CB 1.355 20.181 19.000 -0.291 0.000 1.299 129 A HN 1.286 nan 8.150 nan 0.000 0.413 130 M N 2.761 122.286 119.600 -0.126 0.000 2.143 130 M HA 0.328 4.818 4.480 0.017 0.000 0.348 130 M C 0.192 176.435 176.300 -0.094 0.000 1.375 130 M CA -0.295 54.982 55.300 -0.038 0.000 1.124 130 M CB -0.102 32.503 32.600 0.008 0.000 1.669 130 M HN 0.602 nan 8.290 nan 0.000 0.469 131 R N 5.609 126.055 120.500 -0.089 0.000 2.641 131 R HA 0.226 4.576 4.340 0.017 0.000 0.269 131 R C -1.783 174.435 176.300 -0.137 0.000 1.074 131 R CA -1.930 54.109 56.100 -0.101 0.000 1.133 131 R CB -0.730 29.530 30.300 -0.067 0.000 1.029 131 R HN 0.462 nan 8.270 nan 0.000 0.488 132 P HA -0.155 nan 4.420 nan 0.000 0.217 132 P C 0.567 177.754 177.300 -0.187 0.000 1.148 132 P CA 1.388 64.388 63.100 -0.168 0.000 0.828 132 P CB 0.127 31.768 31.700 -0.098 0.000 0.783 133 N N -1.960 116.710 118.700 -0.050 0.000 2.461 133 N HA -0.136 4.614 4.740 0.017 0.000 0.188 133 N C 0.274 175.962 175.510 0.296 0.000 1.134 133 N CA 0.346 53.460 53.050 0.107 0.000 0.878 133 N CB -1.208 37.358 38.487 0.133 0.000 0.972 133 N HN 0.281 nan 8.380 nan 0.000 0.456 134 H N -2.191 116.983 119.070 0.172 0.000 3.433 134 H HA -0.148 4.418 4.556 0.016 0.000 0.197 134 H C -0.135 175.396 175.328 0.339 0.000 1.059 134 H CA 1.189 57.390 56.048 0.254 0.000 1.185 134 H CB -2.331 27.607 29.762 0.292 0.000 1.106 134 H HN 0.611 nan 8.280 nan 0.000 0.329 135 T N -0.313 114.433 114.554 0.320 0.000 2.849 135 T HA 0.662 5.022 4.350 0.017 0.000 0.276 135 T C 0.857 175.615 174.700 0.098 0.000 0.971 135 T CA -0.379 61.851 62.100 0.217 0.000 0.949 135 T CB 2.400 71.333 68.868 0.109 0.000 1.093 135 T HN 0.404 nan 8.240 nan 0.000 0.545 136 I N -2.267 118.348 120.570 0.075 0.000 2.730 136 I HA 0.573 4.753 4.170 0.017 0.000 0.298 136 I C -0.435 175.673 176.117 -0.016 0.000 1.089 136 I CA -1.285 60.008 61.300 -0.012 0.000 1.041 136 I CB 2.303 40.260 38.000 -0.072 0.000 1.235 136 I HN 0.578 nan 8.210 nan 0.000 0.423 137 K N 4.107 124.451 120.400 -0.093 0.000 3.129 137 K HA 0.252 4.582 4.320 0.017 0.000 0.241 137 K C 1.224 177.738 176.600 -0.143 0.000 1.239 137 K CA 0.051 56.255 56.287 -0.138 0.000 1.239 137 K CB 0.622 33.020 32.500 -0.169 0.000 1.347 137 K HN 0.963 nan 8.250 nan 0.000 0.435 138 G N 0.515 109.345 108.800 0.051 0.000 2.653 138 G HA2 -0.252 3.718 3.960 0.017 0.000 0.212 138 G HA3 -0.252 3.718 3.960 0.017 0.000 0.212 138 G C 0.939 175.688 174.900 -0.252 0.000 1.138 138 G CA 0.760 45.858 45.100 -0.003 0.000 0.782 138 G HN 0.438 nan 8.290 nan 0.000 0.535 139 S N -0.695 114.887 115.700 -0.197 0.000 1.926 139 S HA -0.325 4.155 4.470 0.017 0.000 0.218 139 S C 0.514 175.064 174.600 -0.084 0.000 1.007 139 S CA 2.105 60.101 58.200 -0.340 0.000 1.736 139 S CB -1.534 61.215 63.200 -0.751 0.000 2.324 139 S HN 1.165 nan 8.310 nan 0.000 0.555 140 F N 0.709 120.742 119.950 0.139 0.000 2.646 140 F HA 0.734 5.269 4.527 0.013 0.000 0.364 140 F C -0.019 175.808 175.800 0.046 0.000 1.137 140 F CA -0.907 57.168 58.000 0.126 0.000 1.085 140 F CB 0.785 39.840 39.000 0.092 0.000 1.331 140 F HN 0.086 nan 8.300 nan 0.000 0.472 141 L N 2.268 123.468 121.223 -0.039 0.000 3.267 141 L HA 0.223 4.573 4.340 0.017 0.000 0.289 141 L C 0.535 177.413 176.870 0.012 0.000 1.260 141 L CA -0.121 54.546 54.840 -0.288 0.000 1.034 141 L CB 0.158 41.496 42.059 -1.201 0.000 1.413 141 L HN 0.698 nan 8.230 nan 0.000 0.594 142 N N 1.211 120.065 118.700 0.257 0.000 2.438 142 N HA 0.052 4.801 4.740 0.017 0.000 0.267 142 N C 1.018 176.744 175.510 0.359 0.000 1.222 142 N CA 1.011 54.243 53.050 0.304 0.000 0.930 142 N CB 0.675 39.326 38.487 0.274 0.000 1.083 142 N HN 0.388 nan 8.380 nan 0.000 0.476 143 G N 2.466 111.447 108.800 0.303 0.000 2.160 143 G HA2 -0.279 3.691 3.960 0.017 0.000 0.251 143 G HA3 -0.279 3.691 3.960 0.017 0.000 0.251 143 G C 0.468 175.561 174.900 0.321 0.000 1.008 143 G CA 0.593 45.874 45.100 0.302 0.000 0.724 143 G HN 0.786 nan 8.290 nan 0.000 0.514 144 S N -1.547 114.272 115.700 0.199 0.000 2.650 144 S HA 0.326 4.806 4.470 0.017 0.000 0.240 144 S C 1.077 175.723 174.600 0.077 0.000 1.007 144 S CA 0.484 58.649 58.200 -0.058 0.000 0.984 144 S CB -0.232 62.764 63.200 -0.341 0.000 0.910 144 S HN 0.878 nan 8.310 nan 0.000 0.509 145 C N 2.345 121.773 119.300 0.214 0.000 2.334 145 C HA 0.450 4.920 4.460 0.017 0.000 0.395 145 C C 1.944 176.942 174.990 0.013 0.000 1.507 145 C CA 1.127 60.248 59.018 0.171 0.000 1.494 145 C CB -1.138 26.706 27.740 0.173 0.000 2.509 145 C HN 1.103 nan 8.230 nan 0.000 0.599 146 G N 2.840 111.617 108.800 -0.038 0.000 2.259 146 G HA2 -0.194 3.776 3.960 0.017 0.000 0.217 146 G HA3 -0.194 3.776 3.960 0.017 0.000 0.217 146 G C 0.239 175.113 174.900 -0.043 0.000 1.001 146 G CA 0.105 45.147 45.100 -0.096 0.000 0.627 146 G HN 0.770 nan 8.290 nan 0.000 0.501 147 S N 0.643 116.351 115.700 0.014 0.000 2.552 147 S HA 0.438 4.918 4.470 0.017 0.000 0.289 147 S C 0.720 175.383 174.600 0.105 0.000 1.304 147 S CA 0.360 58.583 58.200 0.038 0.000 1.063 147 S CB 1.484 64.689 63.200 0.007 0.000 0.848 147 S HN 1.563 nan 8.310 nan 0.000 0.499 148 V N 0.623 120.633 119.914 0.159 0.000 2.850 148 V HA 0.988 5.118 4.120 0.017 0.000 0.315 148 V C 0.443 176.801 176.094 0.441 0.000 1.064 148 V CA -0.929 61.521 62.300 0.249 0.000 0.979 148 V CB 1.469 33.427 31.823 0.224 0.000 1.039 148 V HN 0.827 nan 8.190 nan 0.000 0.452 149 G N 2.364 111.444 108.800 0.467 0.000 2.416 149 G HA2 0.788 4.758 3.960 0.017 0.000 0.324 149 G HA3 0.788 4.758 3.960 0.017 0.000 0.324 149 G C -1.190 173.929 174.900 0.365 0.000 1.194 149 G CA -0.589 44.766 45.100 0.425 0.000 0.922 149 G HN 1.310 nan 8.290 nan 0.000 0.467 150 F N -0.001 120.061 119.950 0.186 0.000 2.685 150 F HA 0.684 5.234 4.527 0.038 0.000 0.315 150 F C -0.926 174.836 175.800 -0.063 0.000 1.126 150 F CA -1.587 56.406 58.000 -0.012 0.000 0.950 150 F CB 1.561 40.448 39.000 -0.188 0.000 1.360 150 F HN 0.315 nan 8.300 nan 0.000 0.469 151 N N 0.771 119.406 118.700 -0.109 0.000 2.321 151 N HA 0.672 5.422 4.740 0.017 0.000 0.290 151 N C -1.745 173.404 175.510 -0.601 0.000 1.212 151 N CA -0.517 52.220 53.050 -0.522 0.000 0.767 151 N CB 2.957 41.273 38.487 -0.285 0.000 1.494 151 N HN 0.650 nan 8.380 nan 0.000 0.479 152 I N 0.675 120.542 120.570 -1.171 0.000 2.499 152 I HA 0.168 4.348 4.170 0.017 0.000 0.288 152 I C -1.042 174.907 176.117 -0.280 0.000 1.048 152 I CA -0.576 60.399 61.300 -0.543 0.000 1.062 152 I CB 2.162 39.984 38.000 -0.296 0.000 1.238 152 I HN 0.307 nan 8.210 nan 0.000 0.426 153 D N 5.539 125.887 120.400 -0.088 0.000 2.464 153 D HA 0.346 4.996 4.640 0.017 0.000 0.243 153 D C 0.126 176.531 176.300 0.175 0.000 1.104 153 D CA 0.066 54.105 54.000 0.065 0.000 0.883 153 D CB 0.505 41.336 40.800 0.051 0.000 1.050 153 D HN 0.450 nan 8.370 nan 0.000 0.524 154 Y N 2.195 122.512 120.300 0.028 0.000 2.740 154 Y HA -0.515 4.046 4.550 0.018 0.000 0.477 154 Y C 1.573 177.479 175.900 0.009 0.000 1.087 154 Y CA 2.652 60.769 58.100 0.028 0.000 2.923 154 Y CB -1.040 37.431 38.460 0.018 0.000 1.083 154 Y HN 0.572 nan 8.280 nan 0.000 0.601 155 D N -1.358 119.160 120.400 0.197 0.000 2.423 155 D HA 0.186 4.836 4.640 0.017 0.000 0.212 155 D C 0.379 176.693 176.300 0.023 0.000 1.060 155 D CA 0.684 54.736 54.000 0.087 0.000 0.872 155 D CB -0.490 40.358 40.800 0.081 0.000 1.012 155 D HN 0.341 nan 8.370 nan 0.000 0.503 156 C N 1.819 121.127 119.300 0.014 0.000 2.415 156 C HA 0.541 5.011 4.460 0.017 0.000 0.369 156 C C 0.068 175.006 174.990 -0.086 0.000 1.279 156 C CA -0.536 58.464 59.018 -0.031 0.000 1.886 156 C CB -0.470 27.252 27.740 -0.030 0.000 2.468 156 C HN 0.121 nan 8.230 nan 0.000 0.553 157 V N 7.335 127.173 119.914 -0.127 0.000 2.383 157 V HA 0.284 4.414 4.120 0.017 0.000 0.275 157 V C 0.451 176.383 176.094 -0.270 0.000 1.036 157 V CA 0.128 62.254 62.300 -0.290 0.000 0.889 157 V CB 1.531 33.043 31.823 -0.517 0.000 0.985 157 V HN 0.965 nan 8.190 nan 0.000 0.459 158 S N 6.024 121.588 115.700 -0.227 0.000 2.592 158 S HA 0.489 4.969 4.470 0.017 0.000 0.305 158 S C -0.291 174.287 174.600 -0.037 0.000 1.118 158 S CA -0.312 57.842 58.200 -0.077 0.000 1.075 158 S CB -0.312 62.854 63.200 -0.057 0.000 1.107 158 S HN 0.482 nan 8.310 nan 0.000 0.503 159 F N 1.642 121.724 119.950 0.219 0.000 2.456 159 F HA 0.180 4.710 4.527 0.005 0.000 0.358 159 F C 1.586 177.444 175.800 0.097 0.000 1.095 159 F CA -0.536 57.577 58.000 0.188 0.000 1.216 159 F CB 0.583 39.710 39.000 0.212 0.000 1.125 159 F HN 0.694 nan 8.300 nan 0.000 0.549 160 C N 1.665 121.084 119.300 0.199 0.000 4.100 160 C HA 0.377 4.847 4.460 0.017 0.000 0.393 160 C C -0.568 174.464 174.990 0.070 0.000 1.619 160 C CA -0.688 58.372 59.018 0.069 0.000 1.976 160 C CB -0.960 26.754 27.740 -0.044 0.000 2.992 160 C HN 0.723 nan 8.230 nan 0.000 0.694 161 Y N 1.370 121.585 120.300 -0.141 0.000 2.504 161 Y HA 0.729 5.287 4.550 0.013 0.000 0.344 161 Y C -1.033 174.853 175.900 -0.025 0.000 1.023 161 Y CA -1.092 56.936 58.100 -0.119 0.000 1.020 161 Y CB 1.640 39.838 38.460 -0.436 0.000 1.282 161 Y HN 0.313 nan 8.280 nan 0.000 0.454 162 M N 5.362 124.547 119.600 -0.692 0.000 2.393 162 M HA 0.344 4.834 4.480 0.017 0.000 0.299 162 M C -1.923 173.930 176.300 -0.745 0.000 1.103 162 M CA -0.795 54.196 55.300 -0.514 0.000 0.910 162 M CB 1.340 33.761 32.600 -0.297 0.000 1.659 162 M HN 0.954 nan 8.290 nan 0.000 0.445 163 H N 2.687 121.506 119.070 -0.419 0.000 2.610 163 H HA 0.332 4.898 4.556 0.016 0.000 0.336 163 H C -0.353 175.007 175.328 0.053 0.000 1.087 163 H CA 0.875 56.854 56.048 -0.116 0.000 1.405 163 H CB 0.693 30.516 29.762 0.101 0.000 1.460 163 H HN 0.728 nan 8.280 nan 0.000 0.538 164 H N 2.939 121.657 119.070 -0.587 0.000 2.381 164 H HA 0.223 4.789 4.556 0.016 0.000 0.252 164 H C -0.099 174.991 175.328 -0.396 0.000 0.920 164 H CA 0.063 55.952 56.048 -0.265 0.000 1.100 164 H CB 0.923 30.660 29.762 -0.040 0.000 1.435 164 H HN 0.420 nan 8.280 nan 0.000 0.454 165 M N 1.512 120.954 119.600 -0.263 0.000 2.393 165 M HA 0.211 4.701 4.480 0.017 0.000 0.299 165 M C -1.406 175.008 176.300 0.190 0.000 1.103 165 M CA -0.579 54.694 55.300 -0.044 0.000 0.910 165 M CB 3.195 35.833 32.600 0.062 0.000 1.659 165 M HN 0.009 nan 8.290 nan 0.000 0.445 166 E N 3.365 123.713 120.200 0.248 0.000 2.063 166 E HA 0.429 4.789 4.350 0.017 0.000 0.265 166 E C -0.937 175.728 176.600 0.108 0.000 0.919 166 E CA -0.224 56.388 56.400 0.352 0.000 0.756 166 E CB 0.671 30.610 29.700 0.398 0.000 1.120 166 E HN 0.506 nan 8.360 nan 0.000 0.414 167 L N 4.177 125.408 121.223 0.013 0.000 2.483 167 L HA 0.071 4.421 4.340 0.017 0.000 0.276 167 L C -1.136 175.708 176.870 -0.042 0.000 1.213 167 L CA -1.344 53.459 54.840 -0.061 0.000 0.843 167 L CB 0.396 42.365 42.059 -0.151 0.000 1.107 167 L HN 0.391 nan 8.230 nan 0.000 0.487 168 P HA -0.123 nan 4.420 nan 0.000 0.227 168 P C 0.763 178.049 177.300 -0.025 0.000 1.145 168 P CA 0.967 64.058 63.100 -0.016 0.000 0.769 168 P CB -0.051 31.644 31.700 -0.009 0.000 0.769 169 T N -6.307 108.220 114.554 -0.045 0.000 3.174 169 T HA 0.464 4.824 4.350 0.017 0.000 0.269 169 T C 1.427 176.077 174.700 -0.083 0.000 1.017 169 T CA 0.136 62.206 62.100 -0.050 0.000 0.899 169 T CB -0.343 68.500 68.868 -0.042 0.000 1.077 169 T HN 0.181 nan 8.240 nan 0.000 0.552 170 G N 1.334 110.075 108.800 -0.098 0.000 2.189 170 G HA2 -0.290 3.680 3.960 0.017 0.000 0.267 170 G HA3 -0.290 3.680 3.960 0.017 0.000 0.267 170 G C 0.239 174.935 174.900 -0.339 0.000 0.975 170 G CA 0.348 45.354 45.100 -0.157 0.000 0.644 170 G HN 1.388 nan 8.290 nan 0.000 0.537 171 V N -2.724 117.011 119.914 -0.298 0.000 3.134 171 V HA 0.838 4.967 4.120 0.017 0.000 0.313 171 V C 0.272 176.137 176.094 -0.382 0.000 1.069 171 V CA -1.152 60.936 62.300 -0.354 0.000 1.048 171 V CB 1.263 32.987 31.823 -0.164 0.000 1.119 171 V HN 0.341 nan 8.190 nan 0.000 0.461 172 H N 0.529 119.635 119.070 0.059 0.000 2.495 172 H HA 0.823 5.390 4.556 0.019 0.000 0.348 172 H C -0.018 175.440 175.328 0.217 0.000 1.113 172 H CA 0.062 56.233 56.048 0.205 0.000 1.195 172 H CB 1.832 31.767 29.762 0.289 0.000 1.521 172 H HN 1.143 nan 8.280 nan 0.000 0.509 173 A N 2.241 125.282 122.820 0.368 0.000 2.355 173 A HA 0.846 5.176 4.320 0.017 0.000 0.324 173 A C 0.004 177.894 177.584 0.510 0.000 1.117 173 A CA 0.026 52.263 52.037 0.334 0.000 0.785 173 A CB 1.305 20.294 19.000 -0.018 0.000 1.254 173 A HN 0.853 nan 8.150 nan 0.000 0.453 174 G N -0.874 108.268 108.800 0.571 0.000 2.561 174 G HA2 0.596 4.566 3.960 0.017 0.000 0.310 174 G HA3 0.596 4.566 3.960 0.017 0.000 0.310 174 G C -0.892 173.857 174.900 -0.252 0.000 1.292 174 G CA 0.309 45.423 45.100 0.023 0.000 0.811 174 G HN 0.952 nan 8.290 nan 0.000 0.482 175 T N -0.392 113.764 114.554 -0.663 0.000 2.907 175 T HA 0.570 4.930 4.350 0.017 0.000 0.290 175 T C -0.734 173.703 174.700 -0.438 0.000 1.066 175 T CA -0.115 61.529 62.100 -0.760 0.000 1.012 175 T CB 1.537 69.664 68.868 -1.235 0.000 1.184 175 T HN 0.809 nan 8.240 nan 0.000 0.522 176 D N 1.055 121.111 120.400 -0.574 0.000 2.478 176 D HA 0.172 4.821 4.640 0.017 0.000 0.269 176 D C 1.050 177.085 176.300 -0.443 0.000 1.232 176 D CA -0.610 53.162 54.000 -0.380 0.000 1.059 176 D CB 0.211 40.771 40.800 -0.400 0.000 1.104 176 D HN 0.221 nan 8.370 nan 0.000 0.566 177 L N -0.558 120.339 121.223 -0.544 0.000 2.591 177 L HA 0.102 4.452 4.340 0.017 0.000 0.228 177 L C 1.338 177.669 176.870 -0.899 0.000 1.133 177 L CA 0.871 55.109 54.840 -1.005 0.000 0.880 177 L CB -1.145 39.802 42.059 -1.853 0.000 1.033 177 L HN 0.514 nan 8.230 nan 0.000 0.450 178 E N -0.554 119.366 120.200 -0.468 0.000 2.479 178 E HA 0.135 4.495 4.350 0.017 0.000 0.193 178 E C 1.275 177.738 176.600 -0.228 0.000 1.049 178 E CA 0.439 56.694 56.400 -0.241 0.000 0.870 178 E CB 0.308 29.939 29.700 -0.114 0.000 0.944 178 E HN 0.472 nan 8.360 nan 0.000 0.492 179 G N 2.201 110.813 108.800 -0.314 0.000 2.143 179 G HA2 -0.295 3.675 3.960 0.017 0.000 0.249 179 G HA3 -0.295 3.675 3.960 0.017 0.000 0.249 179 G C 0.045 174.764 174.900 -0.302 0.000 0.981 179 G CA 0.047 44.978 45.100 -0.281 0.000 0.665 179 G HN 0.132 nan 8.290 nan 0.000 0.528 180 K N -0.017 120.191 120.400 -0.320 0.000 2.211 180 K HA 0.534 4.864 4.320 0.017 0.000 0.275 180 K C -0.045 176.328 176.600 -0.377 0.000 1.024 180 K CA -0.804 55.326 56.287 -0.262 0.000 0.887 180 K CB 0.944 33.322 32.500 -0.204 0.000 1.084 180 K HN 0.073 nan 8.250 nan 0.000 0.463 181 F N 1.839 121.613 119.950 -0.292 0.000 2.563 181 F HA -0.013 4.525 4.527 0.019 0.000 0.363 181 F C 0.463 176.124 175.800 -0.232 0.000 1.123 181 F CA 0.319 58.182 58.000 -0.228 0.000 1.307 181 F CB 0.318 39.260 39.000 -0.097 0.000 1.115 181 F HN 0.405 nan 8.300 nan 0.000 0.592 182 Y N 2.474 122.932 120.300 0.263 0.000 2.486 182 Y HA 0.443 5.002 4.550 0.015 0.000 0.348 182 Y C 0.797 176.823 175.900 0.210 0.000 1.000 182 Y CA 0.482 58.728 58.100 0.243 0.000 1.253 182 Y CB 0.308 38.983 38.460 0.360 0.000 1.140 182 Y HN 0.834 nan 8.280 nan 0.000 0.526 183 G N 4.182 112.884 108.800 -0.163 0.000 2.549 183 G HA2 -0.179 3.791 3.960 0.017 0.000 0.404 183 G HA3 -0.179 3.791 3.960 0.017 0.000 0.404 183 G C -2.296 172.267 174.900 -0.562 0.000 1.292 183 G CA -0.700 44.054 45.100 -0.576 0.000 0.935 183 G HN 0.429 nan 8.290 nan 0.000 0.512 184 P HA 0.226 nan 4.420 nan 0.000 0.249 184 P C 0.507 177.515 177.300 -0.487 0.000 1.229 184 P CA 0.170 62.942 63.100 -0.546 0.000 0.788 184 P CB -0.102 31.322 31.700 -0.461 0.000 1.072 185 F N 1.185 121.001 119.950 -0.222 0.000 2.459 185 F HA 0.178 4.714 4.527 0.016 0.000 0.346 185 F C 1.477 176.766 175.800 -0.851 0.000 1.128 185 F CA -0.966 56.782 58.000 -0.420 0.000 1.268 185 F CB 0.251 39.036 39.000 -0.357 0.000 1.161 185 F HN -0.233 nan 8.300 nan 0.000 0.583 186 V N -1.269 118.346 119.914 -0.498 0.000 3.096 186 V HA 0.461 4.591 4.120 0.017 0.000 0.319 186 V C -0.592 175.204 176.094 -0.497 0.000 1.103 186 V CA -1.133 60.839 62.300 -0.547 0.000 1.016 186 V CB 1.874 33.594 31.823 -0.171 0.000 1.090 186 V HN 0.706 nan 8.190 nan 0.000 0.449 187 D N 1.194 121.528 120.400 -0.111 0.000 2.631 187 D HA 0.321 4.971 4.640 0.017 0.000 0.227 187 D C -0.015 176.421 176.300 0.226 0.000 1.146 187 D CA -0.072 54.059 54.000 0.219 0.000 1.009 187 D CB 0.113 41.219 40.800 0.509 0.000 1.057 187 D HN 0.780 nan 8.370 nan 0.000 0.509 188 R N 0.948 121.503 120.500 0.092 0.000 2.523 188 R HA 0.113 4.463 4.340 0.017 0.000 0.278 188 R C -1.077 175.237 176.300 0.023 0.000 1.150 188 R CA -0.582 55.564 56.100 0.077 0.000 0.987 188 R CB 1.357 31.702 30.300 0.075 0.000 1.232 188 R HN 0.136 nan 8.270 nan 0.000 0.424 189 Q N 3.692 123.501 119.800 0.015 0.000 2.465 189 Q HA 0.069 4.419 4.340 0.017 0.000 0.237 189 Q C -1.011 174.991 176.000 0.004 0.000 1.288 189 Q CA 0.693 56.497 55.803 0.002 0.000 0.888 189 Q CB 0.479 29.216 28.738 -0.000 0.000 1.570 189 Q HN 0.641 nan 8.270 nan 0.000 0.532 190 T N 0.425 114.981 114.554 0.004 0.000 2.647 190 T HA 0.578 4.937 4.350 0.017 0.000 0.295 190 T C -1.380 173.326 174.700 0.009 0.000 1.126 190 T CA -0.040 62.064 62.100 0.006 0.000 1.040 190 T CB 1.068 69.940 68.868 0.008 0.000 1.472 190 T HN 0.417 nan 8.240 nan 0.000 0.500 191 A N 2.557 125.384 122.820 0.012 0.000 2.770 191 A HA 0.366 4.696 4.320 0.017 0.000 0.292 191 A C 0.088 177.691 177.584 0.032 0.000 1.604 191 A CA 0.172 52.220 52.037 0.018 0.000 1.271 191 A CB -0.502 18.507 19.000 0.014 0.000 1.075 191 A HN 0.495 nan 8.150 nan 0.000 0.573 192 Q N 1.556 121.381 119.800 0.041 0.000 2.456 192 Q HA 0.440 4.790 4.340 0.017 0.000 0.252 192 Q C -0.497 175.566 176.000 0.105 0.000 1.042 192 Q CA -0.109 55.746 55.803 0.088 0.000 0.766 192 Q CB 1.663 30.441 28.738 0.067 0.000 1.196 192 Q HN 0.721 nan 8.270 nan 0.000 0.504 193 A N 1.775 124.672 122.820 0.127 0.000 2.276 193 A HA 0.694 5.024 4.320 0.017 0.000 0.300 193 A C 0.125 177.841 177.584 0.220 0.000 1.235 193 A CA -0.342 51.767 52.037 0.121 0.000 0.867 193 A CB 0.582 19.626 19.000 0.074 0.000 1.137 193 A HN 0.686 nan 8.150 nan 0.000 0.527 194 A N 2.526 125.471 122.820 0.209 0.000 2.371 194 A HA 0.591 4.920 4.320 0.017 0.000 0.257 194 A C 0.944 178.633 177.584 0.174 0.000 1.089 194 A CA 0.252 52.463 52.037 0.289 0.000 0.794 194 A CB 0.036 19.144 19.000 0.180 0.000 1.029 194 A HN 1.574 nan 8.150 nan 0.000 0.488 195 G N 0.461 109.367 108.800 0.175 0.000 2.606 195 G HA2 0.434 4.403 3.960 0.017 0.000 0.252 195 G HA3 0.434 4.403 3.960 0.017 0.000 0.252 195 G C 0.144 175.087 174.900 0.073 0.000 1.206 195 G CA -0.140 45.019 45.100 0.098 0.000 0.861 195 G HN 0.777 nan 8.290 nan 0.000 0.561 196 T N 1.192 115.773 114.554 0.044 0.000 2.761 196 T HA 0.114 4.474 4.350 0.017 0.000 0.287 196 T C 0.160 174.869 174.700 0.015 0.000 0.931 196 T CA 0.162 62.276 62.100 0.024 0.000 1.164 196 T CB 0.647 69.524 68.868 0.015 0.000 0.876 196 T HN 0.519 nan 8.240 nan 0.000 0.534 197 D N 3.397 123.799 120.400 0.004 0.000 2.383 197 D HA 0.194 4.844 4.640 0.017 0.000 0.252 197 D C 0.651 176.925 176.300 -0.044 0.000 1.166 197 D CA -0.054 53.934 54.000 -0.020 0.000 0.879 197 D CB 0.678 41.458 40.800 -0.034 0.000 1.164 197 D HN 0.558 nan 8.370 nan 0.000 0.462 198 T N 0.305 114.823 114.554 -0.060 0.000 2.912 198 T HA 0.536 4.895 4.350 0.017 0.000 0.280 198 T C 0.234 174.825 174.700 -0.182 0.000 0.989 198 T CA -0.917 61.129 62.100 -0.089 0.000 0.995 198 T CB 1.216 70.053 68.868 -0.051 0.000 1.077 198 T HN 0.225 nan 8.240 nan 0.000 0.531 199 T N 1.737 116.096 114.554 -0.325 0.000 2.856 199 T HA 0.403 4.763 4.350 0.017 0.000 0.292 199 T C 0.407 174.840 174.700 -0.445 0.000 0.980 199 T CA -0.509 61.272 62.100 -0.532 0.000 1.091 199 T CB 0.085 68.296 68.868 -1.096 0.000 0.936 199 T HN 0.520 nan 8.240 nan 0.000 0.503 200 I N 3.641 124.019 120.570 -0.320 0.000 2.372 200 I HA 0.055 4.235 4.170 0.017 0.000 0.298 200 I C 1.719 177.742 176.117 -0.158 0.000 1.137 200 I CA -0.234 60.945 61.300 -0.202 0.000 1.314 200 I CB -0.038 37.868 38.000 -0.157 0.000 1.444 200 I HN 0.721 nan 8.210 nan 0.000 0.541 201 T N 4.943 119.458 114.554 -0.065 0.000 2.652 201 T HA -0.222 4.137 4.350 0.017 0.000 0.267 201 T C 1.855 176.605 174.700 0.083 0.000 1.039 201 T CA 1.420 63.611 62.100 0.151 0.000 1.153 201 T CB -0.145 68.912 68.868 0.315 0.000 0.863 201 T HN 0.568 nan 8.240 nan 0.000 0.428 202 L N 1.754 122.943 121.223 -0.057 0.000 2.043 202 L HA -0.159 4.191 4.340 0.017 0.000 0.212 202 L C 1.924 178.805 176.870 0.018 0.000 1.075 202 L CA 1.855 56.653 54.840 -0.069 0.000 0.752 202 L CB -0.839 41.082 42.059 -0.230 0.000 0.891 202 L HN 0.296 nan 8.230 nan 0.000 0.432 203 N N -1.336 117.368 118.700 0.006 0.000 2.188 203 N HA -0.149 4.601 4.740 0.017 0.000 0.184 203 N C 1.743 177.315 175.510 0.103 0.000 1.018 203 N CA 1.236 54.316 53.050 0.050 0.000 0.858 203 N CB -0.030 38.449 38.487 -0.012 0.000 0.989 203 N HN 0.261 nan 8.380 nan 0.000 0.426 204 V N 1.903 121.867 119.914 0.082 0.000 2.343 204 V HA -0.196 3.934 4.120 0.017 0.000 0.247 204 V C 2.222 178.416 176.094 0.167 0.000 1.051 204 V CA 1.367 63.757 62.300 0.150 0.000 1.036 204 V CB -0.492 31.448 31.823 0.196 0.000 0.654 204 V HN 0.290 nan 8.190 nan 0.000 0.451 205 L N 0.099 121.392 121.223 0.116 0.000 2.083 205 L HA -0.140 4.210 4.340 0.017 0.000 0.209 205 L C 2.703 179.667 176.870 0.156 0.000 1.083 205 L CA 1.500 56.384 54.840 0.073 0.000 0.752 205 L CB -0.770 41.337 42.059 0.080 0.000 0.899 205 L HN 0.356 nan 8.230 nan 0.000 0.433 206 A N -0.777 122.148 122.820 0.175 0.000 1.898 206 A HA -0.256 4.074 4.320 0.017 0.000 0.216 206 A C 2.008 179.653 177.584 0.102 0.000 1.181 206 A CA 1.320 53.457 52.037 0.167 0.000 0.620 206 A CB -0.953 18.119 19.000 0.121 0.000 0.819 206 A HN 0.614 nan 8.150 nan 0.000 0.442 207 W N 0.510 121.735 121.300 -0.125 0.000 2.402 207 W HA -0.039 4.630 4.660 0.015 0.000 0.286 207 W C 1.623 177.955 176.519 -0.312 0.000 1.221 207 W CA 1.449 58.616 57.345 -0.297 0.000 1.257 207 W CB -0.184 29.172 29.460 -0.173 0.000 1.120 207 W HN 0.239 nan 8.180 nan 0.000 0.551 208 L N -1.108 119.972 121.223 -0.237 0.000 2.109 208 L HA -0.192 4.158 4.340 0.017 0.000 0.207 208 L C 2.177 178.904 176.870 -0.238 0.000 1.086 208 L CA 1.076 55.646 54.840 -0.451 0.000 0.760 208 L CB -0.958 40.826 42.059 -0.460 0.000 0.910 208 L HN -0.043 nan 8.230 nan 0.000 0.437 209 Y N -0.179 120.042 120.300 -0.133 0.000 2.293 209 Y HA -0.233 4.326 4.550 0.016 0.000 0.291 209 Y C 2.624 178.436 175.900 -0.146 0.000 1.137 209 Y CA 0.912 58.952 58.100 -0.101 0.000 1.202 209 Y CB -0.148 38.261 38.460 -0.085 0.000 0.990 209 Y HN 0.161 nan 8.280 nan 0.000 0.537 210 A N -0.052 122.700 122.820 -0.113 0.000 1.898 210 A HA -0.138 4.192 4.320 0.017 0.000 0.216 210 A C 2.375 179.825 177.584 -0.222 0.000 1.181 210 A CA 1.523 53.418 52.037 -0.236 0.000 0.620 210 A CB -1.155 17.435 19.000 -0.683 0.000 0.819 210 A HN 0.407 nan 8.150 nan 0.000 0.442 211 A N -0.435 122.173 122.820 -0.353 0.000 1.978 211 A HA -0.015 4.315 4.320 0.017 0.000 0.220 211 A C 2.197 179.735 177.584 -0.078 0.000 1.170 211 A CA 1.847 53.736 52.037 -0.247 0.000 0.636 211 A CB -0.848 17.956 19.000 -0.326 0.000 0.810 211 A HN 0.397 nan 8.150 nan 0.000 0.448 212 V N 0.198 120.080 119.914 -0.053 0.000 2.307 212 V HA -0.258 3.872 4.120 0.017 0.000 0.245 212 V C 2.394 178.463 176.094 -0.043 0.000 1.045 212 V CA 1.991 64.242 62.300 -0.081 0.000 1.024 212 V CB -0.754 31.024 31.823 -0.076 0.000 0.651 212 V HN 0.588 nan 8.190 nan 0.000 0.449 213 I N 0.519 121.084 120.570 -0.009 0.000 2.226 213 I HA -0.251 3.929 4.170 0.017 0.000 0.245 213 I C 2.214 178.336 176.117 0.008 0.000 1.100 213 I CA 2.000 63.305 61.300 0.008 0.000 1.374 213 I CB -0.634 37.384 38.000 0.030 0.000 1.057 213 I HN 0.384 nan 8.210 nan 0.000 0.413 214 N N -0.169 118.541 118.700 0.015 0.000 2.051 214 N HA -0.059 4.691 4.740 0.017 0.000 0.192 214 N C 1.522 177.036 175.510 0.006 0.000 1.049 214 N CA 1.463 54.527 53.050 0.024 0.000 0.845 214 N CB -0.031 38.490 38.487 0.057 0.000 1.031 214 N HN 0.439 nan 8.380 nan 0.000 0.425 215 G N -1.083 107.713 108.800 -0.006 0.000 4.180 215 G HA2 -0.050 3.920 3.960 0.017 0.000 0.166 215 G HA3 -0.050 3.920 3.960 0.017 0.000 0.166 215 G C -1.094 173.799 174.900 -0.012 0.000 0.816 215 G CA -0.442 44.654 45.100 -0.006 0.000 0.880 215 G HN 0.086 nan 8.290 nan 0.000 0.399 216 D N 0.747 121.144 120.400 -0.004 0.000 2.348 216 D HA 0.596 5.246 4.640 0.017 0.000 0.253 216 D C 1.066 177.214 176.300 -0.253 0.000 1.161 216 D CA 0.075 54.082 54.000 0.011 0.000 0.876 216 D CB 1.353 42.232 40.800 0.132 0.000 1.160 216 D HN 0.050 nan 8.370 nan 0.000 0.459 217 R N 2.282 122.566 120.500 -0.360 0.000 2.591 217 R HA 0.029 4.379 4.340 0.017 0.000 0.288 217 R C 1.474 177.371 176.300 -0.671 0.000 0.947 217 R CA -0.116 55.612 56.100 -0.620 0.000 1.085 217 R CB 0.095 30.218 30.300 -0.295 0.000 1.618 217 R HN 0.701 nan 8.270 nan 0.000 0.524 218 W N 1.382 122.456 121.300 -0.376 0.000 2.364 218 W HA -0.190 4.480 4.660 0.016 0.000 0.281 218 W C 0.950 177.379 176.519 -0.150 0.000 1.219 218 W CA 0.594 57.825 57.345 -0.190 0.000 1.220 218 W CB -1.093 28.336 29.460 -0.052 0.000 1.127 218 W HN -0.026 nan 8.180 nan 0.000 0.556 219 F N 0.747 120.204 119.950 -0.822 0.000 2.748 219 F HA 0.347 4.884 4.527 0.016 0.000 0.299 219 F C 0.838 176.444 175.800 -0.323 0.000 1.154 219 F CA -0.429 57.126 58.000 -0.741 0.000 1.446 219 F CB -1.323 37.003 39.000 -1.123 0.000 1.112 219 F HN -0.328 nan 8.300 nan 0.000 0.584 220 L N 2.906 123.827 121.223 -0.502 0.000 2.349 220 L HA 0.267 4.617 4.340 0.017 0.000 0.275 220 L C -0.561 176.248 176.870 -0.103 0.000 1.115 220 L CA -0.506 54.169 54.840 -0.275 0.000 0.820 220 L CB 0.743 42.578 42.059 -0.374 0.000 1.135 220 L HN 0.311 nan 8.230 nan 0.000 0.445 221 N N 1.574 120.266 118.700 -0.013 0.000 2.701 221 N HA 0.415 5.165 4.740 0.017 0.000 0.290 221 N C -0.096 175.391 175.510 -0.038 0.000 1.338 221 N CA -0.993 52.075 53.050 0.030 0.000 0.799 221 N CB 0.839 39.472 38.487 0.244 0.000 1.491 221 N HN 0.178 nan 8.380 nan 0.000 0.540 222 R N -0.603 119.792 120.500 -0.176 0.000 2.356 222 R HA 0.302 4.652 4.340 0.017 0.000 0.234 222 R C -0.506 175.638 176.300 -0.259 0.000 0.929 222 R CA -0.220 55.747 56.100 -0.223 0.000 1.084 222 R CB -1.065 29.081 30.300 -0.257 0.000 1.105 222 R HN 0.496 nan 8.270 nan 0.000 0.515 223 F N -0.238 119.702 119.950 -0.016 0.000 2.382 223 F HA 0.184 4.721 4.527 0.016 0.000 0.331 223 F C 1.357 177.149 175.800 -0.013 0.000 1.121 223 F CA 0.248 58.244 58.000 -0.008 0.000 1.183 223 F CB 0.881 39.882 39.000 0.001 0.000 1.207 223 F HN -0.277 nan 8.300 nan 0.000 0.555 224 T N 0.402 115.077 114.554 0.202 0.000 2.916 224 T HA 0.710 5.070 4.350 0.017 0.000 0.292 224 T C -1.064 173.700 174.700 0.107 0.000 1.064 224 T CA -0.370 61.794 62.100 0.107 0.000 1.011 224 T CB 1.433 70.335 68.868 0.058 0.000 1.152 224 T HN 0.628 nan 8.240 nan 0.000 0.510 225 T N 2.141 116.735 114.554 0.066 0.000 3.193 225 T HA 0.459 4.819 4.350 0.017 0.000 0.332 225 T C -0.195 174.538 174.700 0.054 0.000 1.208 225 T CA -0.765 61.377 62.100 0.071 0.000 1.080 225 T CB 1.424 70.347 68.868 0.091 0.000 1.180 225 T HN 0.940 nan 8.240 nan 0.000 0.469 226 T N 0.726 115.320 114.554 0.067 0.000 2.788 226 T HA 0.431 4.791 4.350 0.017 0.000 0.280 226 T C 1.421 176.181 174.700 0.100 0.000 0.984 226 T CA -0.715 61.423 62.100 0.063 0.000 0.972 226 T CB 0.478 69.380 68.868 0.056 0.000 1.039 226 T HN 0.267 nan 8.240 nan 0.000 0.530 227 L N 1.213 122.493 121.223 0.095 0.000 2.265 227 L HA 0.009 4.359 4.340 0.017 0.000 0.215 227 L C 2.088 179.056 176.870 0.165 0.000 1.117 227 L CA 1.616 56.542 54.840 0.143 0.000 0.782 227 L CB -1.214 40.909 42.059 0.107 0.000 0.914 227 L HN 0.736 nan 8.230 nan 0.000 0.441 228 N N -0.737 118.032 118.700 0.115 0.000 2.109 228 N HA -0.160 4.590 4.740 0.017 0.000 0.188 228 N C 1.132 176.696 175.510 0.090 0.000 1.034 228 N CA 1.459 54.563 53.050 0.089 0.000 0.846 228 N CB -0.269 38.255 38.487 0.061 0.000 1.010 228 N HN 0.404 nan 8.380 nan 0.000 0.425 229 D N 0.117 120.578 120.400 0.101 0.000 2.183 229 D HA -0.122 4.528 4.640 0.017 0.000 0.203 229 D C 1.379 177.744 176.300 0.107 0.000 0.969 229 D CA 0.498 54.549 54.000 0.085 0.000 0.842 229 D CB -0.221 40.627 40.800 0.081 0.000 0.957 229 D HN 0.222 nan 8.370 nan 0.000 0.484 230 F N 1.605 121.564 119.950 0.015 0.000 2.163 230 F HA -0.036 4.500 4.527 0.016 0.000 0.297 230 F C 1.565 177.378 175.800 0.022 0.000 1.094 230 F CA 0.943 58.949 58.000 0.010 0.000 1.290 230 F CB -0.137 38.873 39.000 0.015 0.000 1.017 230 F HN -0.208 nan 8.300 nan 0.000 0.483 231 N N 0.635 119.323 118.700 -0.019 0.000 2.453 231 N HA -0.106 4.644 4.740 0.017 0.000 0.183 231 N C 1.739 177.184 175.510 -0.109 0.000 1.041 231 N CA 0.693 53.688 53.050 -0.092 0.000 0.900 231 N CB -0.364 38.163 38.487 0.066 0.000 0.961 231 N HN 0.321 nan 8.380 nan 0.000 0.443 232 L N 0.038 121.212 121.223 -0.082 0.000 2.131 232 L HA 0.022 4.372 4.340 0.017 0.000 0.206 232 L C 1.818 178.624 176.870 -0.107 0.000 1.087 232 L CA 1.029 55.829 54.840 -0.068 0.000 0.767 232 L CB -0.204 41.837 42.059 -0.030 0.000 0.917 232 L HN -0.111 nan 8.230 nan 0.000 0.441 233 V N -0.600 119.220 119.914 -0.157 0.000 2.488 233 V HA -0.098 4.031 4.120 0.017 0.000 0.246 233 V C 2.662 178.654 176.094 -0.170 0.000 1.046 233 V CA 1.174 63.396 62.300 -0.130 0.000 1.053 233 V CB -1.029 30.728 31.823 -0.110 0.000 0.679 233 V HN 0.496 nan 8.190 nan 0.000 0.458 234 A N -0.049 122.532 122.820 -0.398 0.000 1.902 234 A HA -0.258 4.072 4.320 0.017 0.000 0.217 234 A C 2.283 179.823 177.584 -0.073 0.000 1.181 234 A CA 2.259 54.097 52.037 -0.331 0.000 0.623 234 A CB -0.530 18.203 19.000 -0.446 0.000 0.818 234 A HN 0.501 nan 8.150 nan 0.000 0.443 235 M N -0.928 118.621 119.600 -0.085 0.000 2.149 235 M HA -0.199 4.291 4.480 0.017 0.000 0.261 235 M C 2.051 178.309 176.300 -0.070 0.000 1.064 235 M CA 2.433 57.706 55.300 -0.046 0.000 1.102 235 M CB -0.095 32.476 32.600 -0.049 0.000 1.369 235 M HN 0.310 nan 8.290 nan 0.000 0.408 236 K N 0.096 120.415 120.400 -0.135 0.000 2.062 236 K HA -0.129 4.201 4.320 0.017 0.000 0.205 236 K C 0.674 177.056 176.600 -0.364 0.000 1.051 236 K CA 1.741 57.859 56.287 -0.281 0.000 0.941 236 K CB -0.462 31.799 32.500 -0.400 0.000 0.719 236 K HN 0.525 nan 8.250 nan 0.000 0.440 237 Y N 0.673 120.935 120.300 -0.063 0.000 2.583 237 Y HA 0.221 4.781 4.550 0.017 0.000 0.294 237 Y C -0.007 175.983 175.900 0.149 0.000 1.170 237 Y CA -0.216 57.881 58.100 -0.005 0.000 1.265 237 Y CB -0.325 38.065 38.460 -0.117 0.000 1.119 237 Y HN 0.162 nan 8.280 nan 0.000 0.522 238 N N 0.098 118.903 118.700 0.175 0.000 2.738 238 N HA -0.272 4.478 4.740 0.017 0.000 0.249 238 N C -1.314 174.318 175.510 0.204 0.000 1.047 238 N CA 0.449 53.583 53.050 0.141 0.000 0.707 238 N CB -1.418 37.117 38.487 0.080 0.000 0.937 238 N HN 0.310 nan 8.380 nan 0.000 0.545 239 Y N 0.132 120.430 120.300 -0.003 0.000 2.488 239 Y HA 0.444 5.005 4.550 0.017 0.000 0.325 239 Y C 1.029 176.921 175.900 -0.015 0.000 1.204 239 Y CA -0.805 57.288 58.100 -0.012 0.000 1.229 239 Y CB 0.799 39.243 38.460 -0.027 0.000 1.274 239 Y HN 0.026 nan 8.280 nan 0.000 0.493 240 E N 3.736 123.995 120.200 0.099 0.000 2.360 240 E HA 0.146 4.506 4.350 0.017 0.000 0.269 240 E C -2.362 174.322 176.600 0.141 0.000 1.022 240 E CA -1.609 54.840 56.400 0.082 0.000 0.887 240 E CB 0.454 30.172 29.700 0.031 0.000 0.990 240 E HN 0.274 nan 8.360 nan 0.000 0.426 241 P HA 0.069 nan 4.420 nan 0.000 0.272 241 P C -0.408 177.039 177.300 0.244 0.000 1.223 241 P CA -0.399 62.791 63.100 0.150 0.000 0.784 241 P CB 0.609 32.376 31.700 0.111 0.000 0.923 242 L N 2.866 124.277 121.223 0.313 0.000 2.282 242 L HA 0.366 4.716 4.340 0.017 0.000 0.288 242 L C 0.751 177.805 176.870 0.307 0.000 1.033 242 L CA 0.106 55.184 54.840 0.397 0.000 0.807 242 L CB 0.880 43.181 42.059 0.403 0.000 1.209 242 L HN 0.495 nan 8.230 nan 0.000 0.423 243 T N 0.551 115.288 114.554 0.304 0.000 2.862 243 T HA 0.224 4.584 4.350 0.017 0.000 0.276 243 T C 0.690 175.393 174.700 0.005 0.000 0.974 243 T CA -0.382 61.739 62.100 0.035 0.000 0.966 243 T CB 1.156 69.920 68.868 -0.173 0.000 1.072 243 T HN 0.552 nan 8.240 nan 0.000 0.538 244 Q N 0.028 119.818 119.800 -0.017 0.000 2.224 244 Q HA -0.070 4.280 4.340 0.017 0.000 0.203 244 Q C 1.483 177.466 176.000 -0.028 0.000 0.970 244 Q CA 1.691 57.492 55.803 -0.003 0.000 0.865 244 Q CB -0.690 28.049 28.738 0.003 0.000 0.922 244 Q HN 0.755 nan 8.270 nan 0.000 0.445 245 D N -0.855 119.482 120.400 -0.105 0.000 2.144 245 D HA -0.150 4.500 4.640 0.017 0.000 0.200 245 D C 1.543 177.817 176.300 -0.044 0.000 0.978 245 D CA 1.100 55.038 54.000 -0.102 0.000 0.833 245 D CB -0.199 40.505 40.800 -0.160 0.000 0.961 245 D HN 0.446 nan 8.370 nan 0.000 0.470 246 H N -0.001 119.106 119.070 0.062 0.000 2.421 246 H HA -0.007 4.559 4.556 0.016 0.000 0.298 246 H C 2.355 177.703 175.328 0.032 0.000 1.087 246 H CA 0.343 56.426 56.048 0.059 0.000 1.330 246 H CB -0.464 29.344 29.762 0.077 0.000 1.388 246 H HN 0.039 nan 8.280 nan 0.000 0.526 247 V N 1.442 121.433 119.914 0.128 0.000 2.295 247 V HA -0.208 3.922 4.120 0.017 0.000 0.246 247 V C 1.948 178.059 176.094 0.027 0.000 1.049 247 V CA 1.978 64.317 62.300 0.064 0.000 1.024 247 V CB -0.249 31.601 31.823 0.045 0.000 0.648 247 V HN 0.346 nan 8.190 nan 0.000 0.447 248 D N -0.079 120.336 120.400 0.025 0.000 2.144 248 D HA -0.104 4.546 4.640 0.017 0.000 0.199 248 D C 2.027 178.324 176.300 -0.004 0.000 0.984 248 D CA 1.252 55.258 54.000 0.010 0.000 0.834 248 D CB -0.162 40.649 40.800 0.018 0.000 0.955 248 D HN 0.415 nan 8.370 nan 0.000 0.465 249 I N 0.428 121.008 120.570 0.015 0.000 2.315 249 I HA -0.201 3.979 4.170 0.017 0.000 0.248 249 I C 2.173 178.199 176.117 -0.151 0.000 1.117 249 I CA 0.695 61.970 61.300 -0.042 0.000 1.404 249 I CB -0.069 37.962 38.000 0.052 0.000 1.071 249 I HN -0.068 nan 8.210 nan 0.000 0.419 250 L N 0.394 121.557 121.223 -0.101 0.000 2.552 250 L HA 0.017 4.367 4.340 0.017 0.000 0.227 250 L C 2.519 179.241 176.870 -0.246 0.000 1.146 250 L CA 0.509 55.241 54.840 -0.180 0.000 0.858 250 L CB -0.868 41.148 42.059 -0.072 0.000 0.969 250 L HN 0.287 nan 8.230 nan 0.000 0.451 251 G N 1.679 110.387 108.800 -0.154 0.000 2.631 251 G HA2 -0.266 3.704 3.960 0.017 0.000 0.219 251 G HA3 -0.266 3.704 3.960 0.017 0.000 0.219 251 G C -0.600 174.200 174.900 -0.167 0.000 1.214 251 G CA 0.959 45.980 45.100 -0.132 0.000 0.785 251 G HN 0.314 nan 8.290 nan 0.000 0.596 252 P HA -0.030 nan 4.420 nan 0.000 0.217 252 P C 1.903 179.077 177.300 -0.211 0.000 1.148 252 P CA 0.738 63.745 63.100 -0.154 0.000 0.828 252 P CB -0.090 31.528 31.700 -0.137 0.000 0.783 253 L N -1.681 119.340 121.223 -0.337 0.000 2.341 253 L HA -0.009 4.341 4.340 0.017 0.000 0.214 253 L C 2.462 178.933 176.870 -0.664 0.000 1.115 253 L CA 0.908 55.462 54.840 -0.478 0.000 0.820 253 L CB -0.560 41.130 42.059 -0.616 0.000 0.944 253 L HN 0.029 nan 8.230 nan 0.000 0.452 254 S N -0.097 115.243 115.700 -0.599 0.000 2.371 254 S HA -0.101 4.378 4.470 0.017 0.000 0.224 254 S C 2.122 176.653 174.600 -0.116 0.000 1.029 254 S CA 1.134 59.139 58.200 -0.326 0.000 0.978 254 S CB 0.060 63.160 63.200 -0.166 0.000 0.833 254 S HN 0.420 nan 8.310 nan 0.000 0.466 255 A N 0.659 123.404 122.820 -0.124 0.000 1.969 255 A HA -0.065 4.265 4.320 0.017 0.000 0.218 255 A C 2.121 179.673 177.584 -0.053 0.000 1.169 255 A CA 1.595 53.591 52.037 -0.069 0.000 0.635 255 A CB -0.773 18.188 19.000 -0.066 0.000 0.810 255 A HN 0.696 nan 8.150 nan 0.000 0.445 256 Q N -0.503 119.253 119.800 -0.073 0.000 2.123 256 Q HA -0.130 4.219 4.340 0.017 0.000 0.199 256 Q C 1.969 177.960 176.000 -0.015 0.000 0.966 256 Q CA 1.966 57.742 55.803 -0.045 0.000 0.845 256 Q CB -0.086 28.618 28.738 -0.057 0.000 0.907 256 Q HN 0.767 nan 8.270 nan 0.000 0.439 257 T N -4.950 109.609 114.554 0.008 0.000 3.044 257 T HA 0.265 4.625 4.350 0.017 0.000 0.250 257 T C 1.197 175.919 174.700 0.037 0.000 1.081 257 T CA 0.530 62.660 62.100 0.049 0.000 1.040 257 T CB 0.597 69.555 68.868 0.151 0.000 0.962 257 T HN 0.436 nan 8.240 nan 0.000 0.506 258 G N 1.796 110.615 108.800 0.031 0.000 2.160 258 G HA2 -0.159 3.811 3.960 0.017 0.000 0.251 258 G HA3 -0.159 3.811 3.960 0.017 0.000 0.251 258 G C -0.120 174.801 174.900 0.035 0.000 1.008 258 G CA 0.118 45.229 45.100 0.018 0.000 0.724 258 G HN 0.574 nan 8.290 nan 0.000 0.514 259 I N 0.980 121.611 120.570 0.101 0.000 2.382 259 I HA 0.633 4.813 4.170 0.017 0.000 0.285 259 I C 0.906 177.127 176.117 0.172 0.000 1.007 259 I CA -1.250 60.113 61.300 0.105 0.000 1.142 259 I CB 0.679 38.712 38.000 0.055 0.000 1.289 259 I HN 0.344 nan 8.210 nan 0.000 0.453 260 A N 5.443 128.314 122.820 0.084 0.000 2.498 260 A HA 0.250 4.580 4.320 0.017 0.000 0.239 260 A C 1.499 179.151 177.584 0.113 0.000 1.068 260 A CA 0.245 52.328 52.037 0.077 0.000 0.766 260 A CB 0.477 19.495 19.000 0.031 0.000 1.003 260 A HN 0.818 nan 8.150 nan 0.000 0.497 261 V N 1.663 121.651 119.914 0.122 0.000 2.469 261 V HA -0.217 3.913 4.120 0.017 0.000 0.251 261 V C 1.765 177.859 176.094 -0.000 0.000 1.064 261 V CA 2.328 64.707 62.300 0.132 0.000 1.066 261 V CB -1.087 30.791 31.823 0.092 0.000 0.667 261 V HN 0.677 nan 8.190 nan 0.000 0.461 262 L N 0.836 122.049 121.223 -0.016 0.000 2.217 262 L HA -0.001 4.349 4.340 0.017 0.000 0.211 262 L C 2.293 179.129 176.870 -0.057 0.000 1.107 262 L CA 1.853 56.660 54.840 -0.055 0.000 0.783 262 L CB -0.922 41.127 42.059 -0.017 0.000 0.919 262 L HN 0.287 nan 8.230 nan 0.000 0.442 263 D N -0.905 119.478 120.400 -0.029 0.000 2.194 263 D HA -0.146 4.504 4.640 0.017 0.000 0.204 263 D C 2.135 178.393 176.300 -0.069 0.000 0.964 263 D CA 0.861 54.846 54.000 -0.026 0.000 0.846 263 D CB -0.073 40.717 40.800 -0.016 0.000 0.962 263 D HN 0.188 nan 8.370 nan 0.000 0.490 264 M N 0.380 119.910 119.600 -0.115 0.000 2.175 264 M HA -0.077 4.413 4.480 0.017 0.000 0.264 264 M C 1.849 178.022 176.300 -0.212 0.000 1.063 264 M CA 1.137 56.311 55.300 -0.211 0.000 1.119 264 M CB -0.465 31.908 32.600 -0.378 0.000 1.377 264 M HN -0.004 nan 8.290 nan 0.000 0.415 265 C N -0.150 118.984 119.300 -0.276 0.000 2.425 265 C HA -0.001 4.469 4.460 0.017 0.000 0.277 265 C C 2.844 177.672 174.990 -0.269 0.000 1.280 265 C CA 0.901 59.596 59.018 -0.538 0.000 1.744 265 C CB -1.790 25.470 27.740 -0.800 0.000 1.989 265 C HN 0.697 nan 8.230 nan 0.000 0.491 266 A N 0.331 123.086 122.820 -0.109 0.000 1.968 266 A HA 0.175 4.505 4.320 0.017 0.000 0.217 266 A C 2.327 179.921 177.584 0.017 0.000 1.169 266 A CA 1.731 53.773 52.037 0.008 0.000 0.638 266 A CB -0.656 18.385 19.000 0.067 0.000 0.812 266 A HN 0.541 nan 8.150 nan 0.000 0.446 267 A N -0.389 122.427 122.820 -0.007 0.000 1.930 267 A HA 0.009 4.339 4.320 0.017 0.000 0.217 267 A C 2.171 179.741 177.584 -0.024 0.000 1.175 267 A CA 1.354 53.400 52.037 0.015 0.000 0.627 267 A CB -0.498 18.526 19.000 0.040 0.000 0.815 267 A HN 0.491 nan 8.150 nan 0.000 0.443 268 L N -0.583 120.610 121.223 -0.050 0.000 2.027 268 L HA -0.163 4.187 4.340 0.017 0.000 0.206 268 L C 2.600 179.464 176.870 -0.010 0.000 1.074 268 L CA 2.070 56.888 54.840 -0.036 0.000 0.745 268 L CB -0.388 41.688 42.059 0.028 0.000 0.898 268 L HN 0.508 nan 8.230 nan 0.000 0.433 269 K N -0.081 120.382 120.400 0.104 0.000 2.089 269 K HA -0.311 4.019 4.320 0.017 0.000 0.210 269 K C 1.883 178.433 176.600 -0.084 0.000 1.048 269 K CA 2.166 58.489 56.287 0.060 0.000 0.926 269 K CB 0.025 32.620 32.500 0.157 0.000 0.714 269 K HN 0.204 nan 8.250 nan 0.000 0.448 270 E N 0.554 120.709 120.200 -0.075 0.000 2.072 270 E HA -0.063 4.297 4.350 0.017 0.000 0.190 270 E C 1.899 178.446 176.600 -0.089 0.000 0.982 270 E CA 0.835 57.179 56.400 -0.092 0.000 0.803 270 E CB -0.028 29.639 29.700 -0.056 0.000 0.755 270 E HN 0.296 nan 8.360 nan 0.000 0.453 271 L N 0.006 121.175 121.223 -0.091 0.000 2.265 271 L HA -0.143 4.207 4.340 0.017 0.000 0.215 271 L C 2.010 178.769 176.870 -0.186 0.000 1.117 271 L CA 0.645 55.431 54.840 -0.091 0.000 0.782 271 L CB -0.196 41.801 42.059 -0.104 0.000 0.914 271 L HN 0.207 nan 8.230 nan 0.000 0.441 272 L N -1.481 119.534 121.223 -0.348 0.000 2.162 272 L HA -0.111 4.239 4.340 0.017 0.000 0.205 272 L C 2.413 178.844 176.870 -0.733 0.000 1.086 272 L CA 0.899 55.310 54.840 -0.714 0.000 0.778 272 L CB -0.285 41.113 42.059 -1.102 0.000 0.928 272 L HN 0.278 nan 8.230 nan 0.000 0.446 273 Q N -0.191 119.381 119.800 -0.380 0.000 2.204 273 Q HA -0.024 4.326 4.340 0.017 0.000 0.198 273 Q C 1.126 177.098 176.000 -0.047 0.000 0.946 273 Q CA 0.955 56.688 55.803 -0.118 0.000 0.859 273 Q CB 0.150 28.865 28.738 -0.037 0.000 0.946 273 Q HN 0.496 nan 8.270 nan 0.000 0.474 274 N N -0.350 118.317 118.700 -0.056 0.000 2.236 274 N HA 0.155 4.905 4.740 0.017 0.000 0.196 274 N C 0.227 175.747 175.510 0.017 0.000 1.114 274 N CA 0.397 53.445 53.050 -0.004 0.000 0.859 274 N CB 1.250 39.745 38.487 0.014 0.000 0.982 274 N HN 0.273 nan 8.380 nan 0.000 0.493 275 G N 1.099 109.894 108.800 -0.008 0.000 2.539 275 G HA2 -0.358 3.612 3.960 0.017 0.000 0.256 275 G HA3 -0.358 3.612 3.960 0.017 0.000 0.256 275 G C 0.322 175.271 174.900 0.082 0.000 1.233 275 G CA 0.359 45.472 45.100 0.021 0.000 0.936 275 G HN 0.231 nan 8.290 nan 0.000 0.571 276 M N -0.884 118.781 119.600 0.109 0.000 2.139 276 M HA 0.247 4.737 4.480 0.017 0.000 0.343 276 M C 0.653 177.012 176.300 0.098 0.000 0.886 276 M CA 0.738 56.157 55.300 0.199 0.000 1.134 276 M CB 0.538 33.269 32.600 0.218 0.000 2.064 276 M HN 0.766 nan 8.290 nan 0.000 0.699 277 N N 1.732 120.460 118.700 0.045 0.000 2.727 277 N HA -0.163 4.587 4.740 0.017 0.000 0.249 277 N C 0.442 175.931 175.510 -0.035 0.000 1.048 277 N CA 1.345 54.393 53.050 -0.004 0.000 0.714 277 N CB -1.912 36.561 38.487 -0.023 0.000 0.959 277 N HN 0.723 nan 8.380 nan 0.000 0.544 278 G N -1.245 107.551 108.800 -0.006 0.000 2.176 278 G HA2 -0.381 3.589 3.960 0.017 0.000 0.252 278 G HA3 -0.381 3.589 3.960 0.017 0.000 0.252 278 G C -0.001 174.872 174.900 -0.045 0.000 1.024 278 G CA 0.479 45.572 45.100 -0.013 0.000 0.755 278 G HN 0.596 nan 8.290 nan 0.000 0.507 279 R N 0.329 120.790 120.500 -0.065 0.000 2.460 279 R HA 0.594 4.944 4.340 0.017 0.000 0.303 279 R C 0.335 176.698 176.300 0.105 0.000 0.968 279 R CA 0.066 56.077 56.100 -0.148 0.000 0.889 279 R CB 1.216 31.137 30.300 -0.631 0.000 1.123 279 R HN 0.322 nan 8.270 nan 0.000 0.455 280 T N 0.324 114.961 114.554 0.137 0.000 2.749 280 T HA 0.460 4.820 4.350 0.017 0.000 0.287 280 T C 0.341 175.255 174.700 0.356 0.000 0.970 280 T CA -0.703 61.540 62.100 0.239 0.000 0.980 280 T CB 0.555 69.519 68.868 0.159 0.000 0.924 280 T HN 0.353 nan 8.240 nan 0.000 0.456 281 I N 4.417 125.181 120.570 0.323 0.000 2.312 281 I HA 0.224 4.404 4.170 0.017 0.000 0.291 281 I C 0.503 176.623 176.117 0.005 0.000 1.031 281 I CA -0.653 60.698 61.300 0.085 0.000 1.293 281 I CB 0.535 38.353 38.000 -0.302 0.000 1.403 281 I HN 0.766 nan 8.210 nan 0.000 0.484 282 L N 6.994 128.211 121.223 -0.010 0.000 3.678 282 L HA -0.277 4.073 4.340 0.017 0.000 0.425 282 L C 1.159 178.146 176.870 0.195 0.000 1.240 282 L CA 0.680 55.555 54.840 0.058 0.000 0.876 282 L CB -1.967 40.057 42.059 -0.057 0.000 1.766 282 L HN 1.115 nan 8.230 nan 0.000 0.917 283 G N -0.885 108.021 108.800 0.176 0.000 2.153 283 G HA2 -0.299 3.671 3.960 0.017 0.000 0.252 283 G HA3 -0.299 3.671 3.960 0.017 0.000 0.252 283 G C 0.141 175.157 174.900 0.195 0.000 0.994 283 G CA 0.567 45.767 45.100 0.167 0.000 0.698 283 G HN 0.751 nan 8.290 nan 0.000 0.521 284 S N -0.828 115.030 115.700 0.263 0.000 2.532 284 S HA 0.644 5.124 4.470 0.017 0.000 0.299 284 S C 1.315 176.069 174.600 0.257 0.000 1.105 284 S CA 0.700 59.060 58.200 0.267 0.000 1.018 284 S CB 1.345 64.761 63.200 0.361 0.000 1.021 284 S HN 0.823 nan 8.310 nan 0.000 0.483 285 T N 2.565 117.220 114.554 0.167 0.000 3.113 285 T HA 0.222 4.581 4.350 0.017 0.000 0.256 285 T C 0.897 175.675 174.700 0.129 0.000 1.131 285 T CA 0.284 62.471 62.100 0.144 0.000 1.074 285 T CB -0.843 68.080 68.868 0.091 0.000 0.944 285 T HN 0.687 nan 8.240 nan 0.000 0.516 286 I N -1.935 118.697 120.570 0.103 0.000 2.910 286 I HA 0.590 4.770 4.170 0.017 0.000 0.310 286 I C -0.791 175.310 176.117 -0.027 0.000 1.043 286 I CA -1.978 59.343 61.300 0.035 0.000 1.053 286 I CB 1.685 39.670 38.000 -0.026 0.000 1.242 286 I HN -0.206 nan 8.210 nan 0.000 0.452 287 L N 2.716 123.898 121.223 -0.068 0.000 2.342 287 L HA 0.269 4.619 4.340 0.017 0.000 0.285 287 L C 0.128 176.692 176.870 -0.509 0.000 1.095 287 L CA -0.014 54.721 54.840 -0.175 0.000 0.843 287 L CB 0.132 42.222 42.059 0.052 0.000 1.201 287 L HN 0.593 nan 8.230 nan 0.000 0.445 288 E N 2.985 122.436 120.200 -1.247 0.000 2.324 288 E HA 0.004 4.364 4.350 0.017 0.000 0.271 288 E C -0.067 176.118 176.600 -0.692 0.000 1.028 288 E CA -0.149 55.593 56.400 -1.096 0.000 0.890 288 E CB 0.677 29.426 29.700 -1.586 0.000 1.004 288 E HN 0.497 nan 8.360 nan 0.000 0.431 289 D N 3.239 123.379 120.400 -0.434 0.000 2.538 289 D HA 0.033 4.683 4.640 0.017 0.000 0.231 289 D C -0.275 175.868 176.300 -0.261 0.000 1.229 289 D CA -0.079 53.752 54.000 -0.280 0.000 0.828 289 D CB 0.149 40.782 40.800 -0.279 0.000 1.035 289 D HN 0.509 nan 8.370 nan 0.000 0.495 290 E N 0.178 120.163 120.200 -0.359 0.000 2.736 290 E HA 0.189 4.549 4.350 0.017 0.000 0.208 290 E C -0.801 175.470 176.600 -0.547 0.000 0.996 290 E CA -0.355 55.791 56.400 -0.423 0.000 1.104 290 E CB 0.376 29.790 29.700 -0.477 0.000 1.111 290 E HN 0.181 nan 8.360 nan 0.000 0.455 291 F N 1.317 121.223 119.950 -0.073 0.000 2.460 291 F HA 0.162 4.698 4.527 0.015 0.000 0.341 291 F C 0.940 176.763 175.800 0.039 0.000 1.130 291 F CA -1.016 56.994 58.000 0.017 0.000 0.962 291 F CB 1.537 40.573 39.000 0.060 0.000 1.171 291 F HN -0.183 nan 8.300 nan 0.000 0.436 292 T N 0.308 115.010 114.554 0.247 0.000 2.868 292 T HA 0.215 4.575 4.350 0.017 0.000 0.292 292 T C -2.015 172.806 174.700 0.202 0.000 1.028 292 T CA -1.756 60.480 62.100 0.226 0.000 1.059 292 T CB 1.385 70.432 68.868 0.298 0.000 0.991 292 T HN 0.251 nan 8.240 nan 0.000 0.531 293 P HA 0.001 nan 4.420 nan 0.000 0.221 293 P C 0.885 178.098 177.300 -0.146 0.000 1.145 293 P CA 0.945 63.987 63.100 -0.095 0.000 0.795 293 P CB -0.179 31.354 31.700 -0.279 0.000 0.775 294 F N -0.478 119.530 119.950 0.098 0.000 2.367 294 F HA -0.069 4.468 4.527 0.017 0.000 0.298 294 F C 1.936 177.811 175.800 0.124 0.000 1.094 294 F CA 1.028 59.090 58.000 0.103 0.000 1.409 294 F CB -0.826 38.241 39.000 0.112 0.000 1.064 294 F HN -0.108 nan 8.300 nan 0.000 0.528 295 D N -0.060 120.531 120.400 0.318 0.000 2.183 295 D HA -0.081 4.569 4.640 0.017 0.000 0.203 295 D C 2.483 178.929 176.300 0.243 0.000 0.969 295 D CA 0.901 55.066 54.000 0.275 0.000 0.842 295 D CB -0.267 40.740 40.800 0.345 0.000 0.957 295 D HN 0.105 nan 8.370 nan 0.000 0.484 296 V N 0.491 120.522 119.914 0.196 0.000 2.323 296 V HA -0.152 3.977 4.120 0.017 0.000 0.244 296 V C 2.617 178.778 176.094 0.112 0.000 1.041 296 V CA 0.838 63.229 62.300 0.152 0.000 1.025 296 V CB -0.298 31.551 31.823 0.043 0.000 0.656 296 V HN 0.038 nan 8.190 nan 0.000 0.451 297 V N 1.534 121.489 119.914 0.070 0.000 2.343 297 V HA -0.258 3.872 4.120 0.017 0.000 0.247 297 V C 2.671 178.811 176.094 0.076 0.000 1.051 297 V CA 2.440 64.769 62.300 0.048 0.000 1.036 297 V CB -0.916 30.916 31.823 0.015 0.000 0.654 297 V HN 0.712 nan 8.190 nan 0.000 0.451 298 R N 0.522 121.088 120.500 0.110 0.000 2.193 298 R HA -0.159 4.191 4.340 0.017 0.000 0.229 298 R C 1.733 178.060 176.300 0.046 0.000 1.110 298 R CA 1.625 57.781 56.100 0.094 0.000 0.988 298 R CB -0.324 30.049 30.300 0.120 0.000 0.871 298 R HN 0.529 nan 8.270 nan 0.000 0.458 299 Q N -0.252 119.576 119.800 0.047 0.000 2.282 299 Q HA 0.205 4.555 4.340 0.017 0.000 0.206 299 Q C -0.105 175.894 176.000 -0.001 0.000 0.878 299 Q CA -0.263 55.539 55.803 -0.003 0.000 0.944 299 Q CB 1.078 29.796 28.738 -0.032 0.000 1.100 299 Q HN 0.278 nan 8.270 nan 0.000 0.509 300 C N 0.000 119.319 119.300 0.032 0.000 2.653 300 C HA 0.000 4.470 4.460 0.017 0.000 0.325 300 C CA 0.000 59.034 59.018 0.027 0.000 1.963 300 C CB 0.000 27.768 27.740 0.047 0.000 2.134 300 C HN 0.000 nan 8.230 nan 0.000 0.568