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 1t5g_1_C DATA FIRST_RESID 6 DATA SEQUENCE KPIEIIGAPF SKGCPRGGVE KGPAALRKAG LVEKLKETEY NVRDHGDLAF DATA SEQUENCE VDVPNDSPFQ IVKNPRSVGK ANEQLAAVVA ETQKNGTISV VLGGDHSMAI DATA SEQUENCE GSISGHARVH PDLAVIWVDA HTDINTPLTT SSGNLAGQPV AFLLKELKGK DATA SEQUENCE FPDVPGFSWV TPAISAKDIV YIGLRDVDPG EHYIIKTLGI KYFSMTEVDK DATA SEQUENCE LGIGKVMEET FSYLLGRKKR PIHLSFDVDG LDPVFTPATG TPVVGGLSYR DATA SEQUENCE EGLYITEEIY KTGLLSGLDI MEVNPTLGKT PEEVTRTVNT AVALTLSAFG DATA SEQUENCE TKREGNHKPE TDYL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.731 176.600 0.219 0.000 0.988 6 K CA 0.000 56.381 56.287 0.157 0.000 0.838 6 K CB 0.000 32.684 32.500 0.307 0.000 1.064 7 P HA 0.526 nan 4.420 nan 0.000 0.296 7 P C -0.874 176.415 177.300 -0.017 0.000 1.301 7 P CA -0.712 62.427 63.100 0.064 0.000 0.862 7 P CB 0.798 32.516 31.700 0.031 0.000 1.046 8 I N 2.033 122.538 120.570 -0.109 0.000 2.465 8 I HA 0.396 4.566 4.170 -0.000 0.000 0.291 8 I C 0.059 176.079 176.117 -0.161 0.000 1.014 8 I CA -0.809 60.333 61.300 -0.263 0.000 1.093 8 I CB 1.654 39.330 38.000 -0.541 0.000 1.267 8 I HN 0.410 nan 8.210 nan 0.000 0.431 9 E N 5.748 125.868 120.200 -0.133 0.000 2.235 9 E HA 0.475 4.825 4.350 -0.000 0.000 0.252 9 E C -1.244 175.324 176.600 -0.055 0.000 0.886 9 E CA -0.501 55.853 56.400 -0.076 0.000 0.767 9 E CB 0.948 30.608 29.700 -0.068 0.000 1.205 9 E HN 0.337 nan 8.360 nan 0.000 0.421 10 I N 5.030 125.580 120.570 -0.033 0.000 2.588 10 I HA 0.204 4.374 4.170 -0.000 0.000 0.283 10 I C -0.159 175.988 176.117 0.050 0.000 1.119 10 I CA 0.323 61.622 61.300 -0.002 0.000 1.419 10 I CB 0.669 38.666 38.000 -0.006 0.000 1.394 10 I HN 0.587 nan 8.210 nan 0.000 0.562 11 I N 5.649 126.254 120.570 0.059 0.000 2.497 11 I HA 0.376 4.546 4.170 -0.000 0.000 0.284 11 I C 0.339 176.516 176.117 0.100 0.000 1.060 11 I CA -0.491 60.871 61.300 0.103 0.000 1.071 11 I CB 1.658 39.699 38.000 0.068 0.000 1.216 11 I HN 0.647 nan 8.210 nan 0.000 0.442 12 G N 4.205 113.059 108.800 0.090 0.000 2.390 12 G HA2 0.577 4.537 3.960 -0.000 0.000 0.270 12 G HA3 0.577 4.537 3.960 -0.000 0.000 0.270 12 G C -0.126 174.860 174.900 0.143 0.000 1.211 12 G CA -0.331 44.824 45.100 0.092 0.000 0.842 12 G HN 0.736 nan 8.290 nan 0.000 0.519 13 A N 4.491 127.445 122.820 0.223 0.000 3.165 13 A HA 0.591 4.911 4.320 -0.000 0.000 0.331 13 A C -2.037 175.828 177.584 0.469 0.000 1.034 13 A CA -1.276 51.018 52.037 0.428 0.000 0.906 13 A CB 0.915 20.127 19.000 0.353 0.000 1.054 13 A HN 0.480 nan 8.150 nan 0.000 0.484 14 P HA 0.092 nan 4.420 nan 0.000 0.238 14 P C -0.889 176.696 177.300 0.476 0.000 1.729 14 P CA 0.492 63.796 63.100 0.340 0.000 1.055 14 P CB -0.628 31.195 31.700 0.205 0.000 1.980 15 F N 2.121 122.192 119.950 0.201 0.000 2.520 15 F HA 0.387 4.914 4.527 -0.000 0.000 0.322 15 F C 0.863 176.683 175.800 0.032 0.000 1.103 15 F CA -0.448 57.582 58.000 0.051 0.000 0.926 15 F CB 2.147 41.016 39.000 -0.219 0.000 1.154 15 F HN 0.034 nan 8.300 nan 0.000 0.453 16 S N 1.854 117.160 115.700 -0.656 0.000 2.787 16 S HA 0.170 4.640 4.470 -0.000 0.000 0.255 16 S C 0.852 175.144 174.600 -0.513 0.000 1.051 16 S CA -0.401 57.557 58.200 -0.403 0.000 1.124 16 S CB 0.014 63.092 63.200 -0.204 0.000 1.104 16 S HN 0.566 nan 8.310 nan 0.000 0.623 17 K N 2.162 121.926 120.400 -1.061 0.000 2.574 17 K HA 0.237 4.557 4.320 -0.000 0.000 0.193 17 K C 1.763 178.299 176.600 -0.108 0.000 1.035 17 K CA 0.859 56.839 56.287 -0.511 0.000 0.982 17 K CB -0.768 31.467 32.500 -0.442 0.000 0.795 17 K HN 0.548 nan 8.250 nan 0.000 0.491 18 G N -0.551 108.241 108.800 -0.014 0.000 2.511 18 G HA2 0.013 3.973 3.960 -0.000 0.000 0.217 18 G HA3 0.013 3.973 3.960 -0.000 0.000 0.217 18 G C 0.564 175.490 174.900 0.044 0.000 1.133 18 G CA 0.712 45.879 45.100 0.112 0.000 0.792 18 G HN 0.486 nan 8.290 nan 0.000 0.539 19 C N 0.454 119.752 119.300 -0.004 0.000 2.626 19 C HA 0.791 5.251 4.460 -0.000 0.000 0.310 19 C C -0.761 174.212 174.990 -0.029 0.000 1.191 19 C CA -1.590 57.424 59.018 -0.007 0.000 1.517 19 C CB 2.029 29.770 27.740 0.002 0.000 2.102 19 C HN 0.050 nan 8.230 nan 0.000 0.479 20 P HA -0.087 nan 4.420 nan 0.000 0.220 20 P C 0.255 177.541 177.300 -0.023 0.000 1.148 20 P CA 0.951 64.040 63.100 -0.020 0.000 0.803 20 P CB 0.247 31.942 31.700 -0.009 0.000 0.782 21 R N 0.749 121.238 120.500 -0.019 0.000 2.347 21 R HA 0.438 4.778 4.340 -0.000 0.000 0.304 21 R C 0.986 177.271 176.300 -0.026 0.000 1.072 21 R CA -0.206 55.884 56.100 -0.015 0.000 0.980 21 R CB 0.534 30.831 30.300 -0.005 0.000 0.986 21 R HN 0.078 nan 8.270 nan 0.000 0.448 22 G N 0.114 108.898 108.800 -0.026 0.000 2.451 22 G HA2 0.478 4.438 3.960 -0.000 0.000 0.303 22 G HA3 0.478 4.438 3.960 -0.000 0.000 0.303 22 G C 0.609 175.500 174.900 -0.016 0.000 1.166 22 G CA 0.191 45.270 45.100 -0.034 0.000 0.884 22 G HN 0.666 nan 8.290 nan 0.000 0.514 23 G N -1.395 107.397 108.800 -0.012 0.000 3.033 23 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.196 23 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.196 23 G C 1.432 176.341 174.900 0.014 0.000 1.078 23 G CA 0.862 45.965 45.100 0.003 0.000 0.805 23 G HN 1.611 nan 8.290 nan 0.000 0.472 24 V N 1.586 121.509 119.914 0.014 0.000 2.828 24 V HA -0.047 4.072 4.120 -0.000 0.000 0.260 24 V C 2.520 178.645 176.094 0.053 0.000 1.101 24 V CA 2.529 64.849 62.300 0.033 0.000 1.123 24 V CB -0.614 31.231 31.823 0.038 0.000 0.704 24 V HN 0.699 nan 8.190 nan 0.000 0.493 25 E N 1.759 121.986 120.200 0.045 0.000 2.274 25 E HA -0.214 4.136 4.350 -0.000 0.000 0.194 25 E C 1.768 178.410 176.600 0.071 0.000 0.996 25 E CA 1.160 57.608 56.400 0.080 0.000 0.840 25 E CB -0.372 29.369 29.700 0.067 0.000 0.772 25 E HN 0.653 nan 8.360 nan 0.000 0.491 26 K N 0.658 121.086 120.400 0.046 0.000 2.459 26 K HA 0.074 4.394 4.320 -0.000 0.000 0.193 26 K C 1.998 178.621 176.600 0.039 0.000 1.030 26 K CA 0.505 56.814 56.287 0.037 0.000 1.026 26 K CB 0.001 32.517 32.500 0.026 0.000 0.809 26 K HN 0.263 nan 8.250 nan 0.000 0.504 27 G N 2.917 111.745 108.800 0.046 0.000 2.491 27 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.218 27 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.218 27 G C -1.044 173.881 174.900 0.042 0.000 1.180 27 G CA 0.638 45.764 45.100 0.043 0.000 0.774 27 G HN 0.217 nan 8.290 nan 0.000 0.562 28 P HA -0.118 nan 4.420 nan 0.000 0.216 28 P C 2.265 179.583 177.300 0.030 0.000 1.153 28 P CA 2.165 65.293 63.100 0.046 0.000 0.858 28 P CB -0.179 31.557 31.700 0.060 0.000 0.789 29 A N 0.167 123.004 122.820 0.028 0.000 1.841 29 A HA -0.207 4.113 4.320 -0.000 0.000 0.216 29 A C 2.389 179.983 177.584 0.016 0.000 1.199 29 A CA 2.661 54.709 52.037 0.018 0.000 0.621 29 A CB -1.772 17.238 19.000 0.017 0.000 0.835 29 A HN 0.190 nan 8.150 nan 0.000 0.445 30 A N -0.441 122.390 122.820 0.018 0.000 1.927 30 A HA -0.171 4.149 4.320 -0.000 0.000 0.220 30 A C 2.227 179.820 177.584 0.014 0.000 1.185 30 A CA 1.871 53.917 52.037 0.016 0.000 0.639 30 A CB -0.746 18.265 19.000 0.019 0.000 0.820 30 A HN 0.522 nan 8.150 nan 0.000 0.451 31 L N -1.515 119.717 121.223 0.016 0.000 2.005 31 L HA -0.173 4.167 4.340 -0.000 0.000 0.207 31 L C 2.935 179.811 176.870 0.010 0.000 1.072 31 L CA 1.508 56.356 54.840 0.012 0.000 0.744 31 L CB -0.587 41.480 42.059 0.014 0.000 0.895 31 L HN 0.356 nan 8.230 nan 0.000 0.433 32 R N 0.403 120.909 120.500 0.010 0.000 2.073 32 R HA -0.203 4.137 4.340 -0.000 0.000 0.234 32 R C 2.294 178.596 176.300 0.004 0.000 1.134 32 R CA 1.370 57.473 56.100 0.005 0.000 0.952 32 R CB -0.349 29.953 30.300 0.003 0.000 0.850 32 R HN 0.099 nan 8.270 nan 0.000 0.433 33 K N 1.045 121.449 120.400 0.006 0.000 2.281 33 K HA -0.090 4.230 4.320 -0.000 0.000 0.203 33 K C 1.574 178.178 176.600 0.006 0.000 1.046 33 K CA 1.430 57.720 56.287 0.005 0.000 0.938 33 K CB -0.095 32.409 32.500 0.007 0.000 0.737 33 K HN 0.192 nan 8.250 nan 0.000 0.458 34 A N -0.798 122.027 122.820 0.007 0.000 2.208 34 A HA 0.293 4.613 4.320 -0.000 0.000 0.209 34 A C 1.368 178.956 177.584 0.007 0.000 1.161 34 A CA 0.688 52.730 52.037 0.008 0.000 0.782 34 A CB -0.350 18.656 19.000 0.010 0.000 0.816 34 A HN 0.500 nan 8.150 nan 0.000 0.477 35 G N -1.485 107.318 108.800 0.005 0.000 2.148 35 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.203 35 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.203 35 G C 0.698 175.600 174.900 0.004 0.000 0.993 35 G CA 0.468 45.570 45.100 0.004 0.000 0.661 35 G HN 0.739 nan 8.290 nan 0.000 0.518 36 L N 0.999 122.224 121.223 0.003 0.000 1.978 36 L HA -0.083 4.257 4.340 -0.000 0.000 0.218 36 L C 2.891 179.758 176.870 -0.005 0.000 1.075 36 L CA 3.158 57.999 54.840 0.002 0.000 0.767 36 L CB -0.962 41.099 42.059 0.004 0.000 0.890 36 L HN 0.384 nan 8.230 nan 0.000 0.434 37 V N -0.367 119.542 119.914 -0.009 0.000 2.287 37 V HA -0.293 3.827 4.120 -0.000 0.000 0.248 37 V C 2.592 178.677 176.094 -0.015 0.000 1.053 37 V CA 1.975 64.263 62.300 -0.019 0.000 1.027 37 V CB -0.837 30.976 31.823 -0.017 0.000 0.646 37 V HN 0.449 nan 8.190 nan 0.000 0.447 38 E N 0.373 120.569 120.200 -0.007 0.000 2.051 38 E HA -0.167 4.183 4.350 -0.000 0.000 0.192 38 E C 2.229 178.830 176.600 0.002 0.000 0.991 38 E CA 1.230 57.628 56.400 -0.003 0.000 0.799 38 E CB -0.347 29.353 29.700 0.000 0.000 0.748 38 E HN 0.559 nan 8.360 nan 0.000 0.449 39 K N 0.279 120.682 120.400 0.004 0.000 2.032 39 K HA -0.102 4.218 4.320 -0.000 0.000 0.209 39 K C 2.233 178.840 176.600 0.013 0.000 1.048 39 K CA 1.021 57.314 56.287 0.010 0.000 0.927 39 K CB -0.320 32.187 32.500 0.012 0.000 0.712 39 K HN 0.093 nan 8.250 nan 0.000 0.441 40 L N 1.403 122.628 121.223 0.003 0.000 2.013 40 L HA -0.252 4.088 4.340 -0.000 0.000 0.212 40 L C 2.257 179.129 176.870 0.003 0.000 1.073 40 L CA 1.564 56.400 54.840 -0.007 0.000 0.753 40 L CB -0.425 41.596 42.059 -0.064 0.000 0.890 40 L HN 0.207 nan 8.230 nan 0.000 0.432 41 K N 0.017 120.414 120.400 -0.005 0.000 2.286 41 K HA -0.219 4.101 4.320 -0.000 0.000 0.203 41 K C 1.541 178.153 176.600 0.020 0.000 1.045 41 K CA 1.287 57.577 56.287 0.004 0.000 0.935 41 K CB -0.150 32.348 32.500 -0.002 0.000 0.737 41 K HN 0.450 nan 8.250 nan 0.000 0.460 42 E N 0.674 120.888 120.200 0.023 0.000 2.511 42 E HA -0.048 4.302 4.350 -0.000 0.000 0.196 42 E C 0.465 177.087 176.600 0.037 0.000 1.066 42 E CA 0.350 56.766 56.400 0.027 0.000 0.871 42 E CB 0.144 29.859 29.700 0.025 0.000 0.863 42 E HN 0.348 nan 8.360 nan 0.000 0.520 43 T N -1.653 112.936 114.554 0.058 0.000 2.897 43 T HA 0.099 4.449 4.350 -0.000 0.000 0.278 43 T C 0.945 175.676 174.700 0.053 0.000 0.981 43 T CA -0.850 61.303 62.100 0.089 0.000 0.973 43 T CB 1.327 70.322 68.868 0.211 0.000 1.092 43 T HN 0.135 nan 8.240 nan 0.000 0.543 44 E N -0.599 119.590 120.200 -0.019 0.000 2.482 44 E HA 0.011 4.361 4.350 -0.000 0.000 0.200 44 E C -0.813 175.605 176.600 -0.303 0.000 1.147 44 E CA 0.076 56.379 56.400 -0.163 0.000 0.912 44 E CB -0.501 29.058 29.700 -0.234 0.000 0.938 44 E HN 0.633 nan 8.360 nan 0.000 0.519 45 Y N 0.279 120.574 120.300 -0.008 0.000 2.602 45 Y HA 0.344 4.894 4.550 -0.000 0.000 0.330 45 Y C 0.341 176.203 175.900 -0.063 0.000 1.114 45 Y CA -1.448 56.626 58.100 -0.044 0.000 1.182 45 Y CB 1.269 39.659 38.460 -0.116 0.000 1.305 45 Y HN -0.076 nan 8.280 nan 0.000 0.502 46 N N 0.976 119.755 118.700 0.132 0.000 2.469 46 N HA 0.356 5.096 4.740 -0.000 0.000 0.253 46 N C -1.745 173.763 175.510 -0.004 0.000 0.970 46 N CA -0.083 52.992 53.050 0.042 0.000 0.940 46 N CB 1.257 39.763 38.487 0.031 0.000 1.128 46 N HN 0.322 nan 8.380 nan 0.000 0.503 47 V N 3.506 123.403 119.914 -0.027 0.000 2.439 47 V HA 0.486 4.606 4.120 -0.000 0.000 0.282 47 V C 0.539 176.607 176.094 -0.043 0.000 1.039 47 V CA -0.658 61.602 62.300 -0.066 0.000 0.913 47 V CB 1.518 33.296 31.823 -0.074 0.000 0.983 47 V HN 0.486 nan 8.190 nan 0.000 0.460 48 R N 2.471 122.943 120.500 -0.047 0.000 2.575 48 R HA 0.371 4.711 4.340 -0.000 0.000 0.293 48 R C -1.698 174.595 176.300 -0.011 0.000 0.983 48 R CA -0.598 55.490 56.100 -0.020 0.000 0.887 48 R CB 1.905 32.200 30.300 -0.009 0.000 1.184 48 R HN 0.786 nan 8.270 nan 0.000 0.445 49 D N 1.865 122.265 120.400 -0.000 0.000 2.329 49 D HA 0.068 4.708 4.640 -0.000 0.000 0.232 49 D C 0.307 176.631 176.300 0.039 0.000 1.088 49 D CA -0.167 53.840 54.000 0.011 0.000 0.835 49 D CB 1.130 41.925 40.800 -0.008 0.000 1.078 49 D HN 0.674 nan 8.370 nan 0.000 0.495 50 H N 3.041 122.089 119.070 -0.036 0.000 2.547 50 H HA 0.275 4.831 4.556 -0.000 0.000 0.266 50 H C 0.886 176.188 175.328 -0.043 0.000 0.988 50 H CA 1.097 57.122 56.048 -0.038 0.000 1.147 50 H CB -0.031 29.709 29.762 -0.036 0.000 1.365 50 H HN 0.647 nan 8.280 nan 0.000 0.589 51 G N 0.178 108.935 108.800 -0.072 0.000 2.796 51 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.571 51 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.571 51 G C -1.260 173.588 174.900 -0.087 0.000 1.370 51 G CA -0.285 44.747 45.100 -0.113 0.000 0.856 51 G HN 0.393 nan 8.290 nan 0.000 0.538 52 D N 0.595 120.939 120.400 -0.093 0.000 2.249 52 D HA 0.428 5.068 4.640 -0.000 0.000 0.246 52 D C 1.138 177.322 176.300 -0.193 0.000 1.114 52 D CA -0.190 53.757 54.000 -0.088 0.000 0.854 52 D CB 1.175 41.941 40.800 -0.057 0.000 1.132 52 D HN 0.492 nan 8.370 nan 0.000 0.461 53 L N 1.266 122.329 121.223 -0.267 0.000 2.490 53 L HA 0.167 4.507 4.340 -0.000 0.000 0.274 53 L C 0.831 177.240 176.870 -0.768 0.000 1.201 53 L CA -0.235 54.304 54.840 -0.502 0.000 0.869 53 L CB 0.277 41.969 42.059 -0.611 0.000 1.123 53 L HN 0.331 nan 8.230 nan 0.000 0.484 54 A N 4.559 127.062 122.820 -0.529 0.000 2.294 54 A HA 0.552 4.872 4.320 -0.000 0.000 0.316 54 A C -0.695 176.693 177.584 -0.327 0.000 1.359 54 A CA -0.417 51.402 52.037 -0.363 0.000 0.956 54 A CB -0.354 18.540 19.000 -0.177 0.000 1.155 54 A HN 0.441 nan 8.150 nan 0.000 0.544 55 F N 2.781 122.757 119.950 0.045 0.000 2.424 55 F HA 0.366 4.893 4.527 -0.000 0.000 0.356 55 F C 0.800 176.634 175.800 0.056 0.000 1.110 55 F CA -0.862 57.168 58.000 0.050 0.000 1.161 55 F CB 1.169 40.246 39.000 0.129 0.000 1.115 55 F HN 0.446 nan 8.300 nan 0.000 0.507 56 V N 0.661 120.695 119.914 0.200 0.000 2.508 56 V HA 0.240 4.360 4.120 -0.000 0.000 0.281 56 V C 0.183 176.361 176.094 0.140 0.000 1.041 56 V CA -0.686 61.688 62.300 0.124 0.000 1.016 56 V CB 0.823 32.686 31.823 0.067 0.000 0.984 56 V HN 0.616 nan 8.190 nan 0.000 0.478 57 D N 3.375 123.848 120.400 0.122 0.000 2.350 57 D HA 0.276 4.916 4.640 -0.000 0.000 0.249 57 D C -0.358 175.994 176.300 0.086 0.000 1.119 57 D CA -0.050 54.020 54.000 0.117 0.000 0.886 57 D CB 1.958 42.815 40.800 0.095 0.000 1.195 57 D HN 0.568 nan 8.370 nan 0.000 0.437 58 V N 6.770 126.737 119.914 0.088 0.000 2.322 58 V HA 0.174 4.294 4.120 -0.000 0.000 0.258 58 V C -1.680 174.454 176.094 0.067 0.000 1.074 58 V CA -1.326 61.017 62.300 0.071 0.000 0.909 58 V CB 0.653 32.520 31.823 0.073 0.000 1.090 58 V HN 0.463 nan 8.190 nan 0.000 0.486 59 P HA -0.035 nan 4.420 nan 0.000 0.267 59 P C 0.379 177.710 177.300 0.052 0.000 1.201 59 P CA 0.190 63.320 63.100 0.050 0.000 0.775 59 P CB 0.306 32.030 31.700 0.041 0.000 0.854 60 N N -0.179 118.550 118.700 0.049 0.000 2.716 60 N HA -0.229 4.511 4.740 -0.000 0.000 0.250 60 N C -0.465 175.084 175.510 0.064 0.000 1.033 60 N CA 0.768 53.849 53.050 0.051 0.000 0.727 60 N CB -1.569 36.946 38.487 0.046 0.000 0.950 60 N HN 0.413 nan 8.380 nan 0.000 0.541 61 D N 0.082 120.525 120.400 0.071 0.000 2.600 61 D HA 0.138 4.777 4.640 -0.000 0.000 0.226 61 D C -0.458 175.900 176.300 0.097 0.000 1.119 61 D CA 0.073 54.127 54.000 0.091 0.000 1.051 61 D CB -0.271 40.588 40.800 0.098 0.000 1.106 61 D HN 0.288 nan 8.370 nan 0.000 0.491 62 S N 3.101 118.859 115.700 0.096 0.000 2.566 62 S HA 0.137 4.607 4.470 -0.000 0.000 0.280 62 S C -2.097 172.579 174.600 0.127 0.000 1.343 62 S CA -0.840 57.417 58.200 0.096 0.000 1.036 62 S CB 0.649 63.903 63.200 0.089 0.000 0.866 62 S HN 0.462 nan 8.310 nan 0.000 0.526 63 P HA 0.184 nan 4.420 nan 0.000 0.281 63 P C -0.901 176.498 177.300 0.165 0.000 1.252 63 P CA -0.399 62.780 63.100 0.132 0.000 0.778 63 P CB 0.309 32.056 31.700 0.078 0.000 0.895 64 F N 4.996 124.991 119.950 0.075 0.000 2.439 64 F HA 0.106 4.633 4.527 -0.000 0.000 0.356 64 F C 1.474 177.307 175.800 0.056 0.000 1.161 64 F CA 0.609 58.654 58.000 0.074 0.000 1.151 64 F CB -0.118 38.942 39.000 0.099 0.000 1.222 64 F HN 0.582 nan 8.300 nan 0.000 0.558 65 Q N 2.697 122.261 119.800 -0.395 0.000 1.936 65 Q HA -0.366 3.974 4.340 -0.000 0.000 0.357 65 Q C 1.264 177.198 176.000 -0.111 0.000 0.853 65 Q CA 2.452 58.063 55.803 -0.319 0.000 0.966 65 Q CB -1.347 27.121 28.738 -0.451 0.000 2.301 65 Q HN 0.710 nan 8.270 nan 0.000 0.757 66 I N 0.418 120.955 120.570 -0.055 0.000 2.927 66 I HA 0.044 4.214 4.170 -0.000 0.000 0.268 66 I C 0.844 176.989 176.117 0.046 0.000 1.153 66 I CA 0.075 61.373 61.300 -0.003 0.000 1.459 66 I CB 0.361 38.358 38.000 -0.005 0.000 1.149 66 I HN 0.103 nan 8.210 nan 0.000 0.443 67 V N 3.783 123.755 119.914 0.097 0.000 2.678 67 V HA -0.175 3.945 4.120 -0.000 0.000 0.304 67 V C 0.306 176.481 176.094 0.134 0.000 1.086 67 V CA 0.908 63.291 62.300 0.138 0.000 1.246 67 V CB -0.703 31.265 31.823 0.241 0.000 0.861 67 V HN 0.306 nan 8.190 nan 0.000 0.491 68 K N 4.517 124.980 120.400 0.105 0.000 2.138 68 K HA 0.400 4.720 4.320 -0.000 0.000 0.263 68 K C 0.536 177.212 176.600 0.127 0.000 0.965 68 K CA -0.812 55.534 56.287 0.099 0.000 0.868 68 K CB 0.756 33.293 32.500 0.061 0.000 1.083 68 K HN 0.691 nan 8.250 nan 0.000 0.443 69 N N 1.362 120.140 118.700 0.129 0.000 2.716 69 N HA -0.149 4.591 4.740 -0.000 0.000 0.250 69 N C -1.848 173.797 175.510 0.225 0.000 1.033 69 N CA 0.437 53.579 53.050 0.155 0.000 0.727 69 N CB -0.968 37.596 38.487 0.129 0.000 0.950 69 N HN 0.570 nan 8.380 nan 0.000 0.541 70 P HA -0.219 nan 4.420 nan 0.000 0.212 70 P C 1.325 178.849 177.300 0.374 0.000 1.178 70 P CA 1.425 64.745 63.100 0.367 0.000 0.915 70 P CB -0.000 31.890 31.700 0.318 0.000 0.788 71 R N -0.060 120.581 120.500 0.234 0.000 2.117 71 R HA -0.072 4.268 4.340 -0.000 0.000 0.243 71 R C 2.687 179.036 176.300 0.081 0.000 1.143 71 R CA 1.797 57.977 56.100 0.134 0.000 0.968 71 R CB -0.930 29.437 30.300 0.113 0.000 0.863 71 R HN 0.265 nan 8.270 nan 0.000 0.444 72 S N 0.232 116.017 115.700 0.141 0.000 2.383 72 S HA -0.066 4.404 4.470 -0.000 0.000 0.227 72 S C 2.123 176.811 174.600 0.146 0.000 1.026 72 S CA 1.074 59.374 58.200 0.167 0.000 0.981 72 S CB -0.032 63.306 63.200 0.231 0.000 0.818 72 S HN 0.072 nan 8.310 nan 0.000 0.472 73 V N 1.764 121.806 119.914 0.213 0.000 2.283 73 V HA -0.069 4.051 4.120 -0.000 0.000 0.243 73 V C 2.692 178.596 176.094 -0.316 0.000 1.039 73 V CA 1.835 64.168 62.300 0.055 0.000 1.016 73 V CB -1.582 30.469 31.823 0.380 0.000 0.650 73 V HN 0.552 nan 8.190 nan 0.000 0.449 74 G N 0.298 108.795 108.800 -0.505 0.000 2.529 74 G HA2 -0.395 3.565 3.960 -0.000 0.000 0.219 74 G HA3 -0.395 3.565 3.960 -0.000 0.000 0.219 74 G C 1.596 176.252 174.900 -0.407 0.000 1.177 74 G CA 1.559 46.007 45.100 -1.086 0.000 0.773 74 G HN 0.459 nan 8.290 nan 0.000 0.573 75 K N 1.249 121.477 120.400 -0.287 0.000 2.057 75 K HA 0.142 4.462 4.320 -0.000 0.000 0.207 75 K C 2.687 179.094 176.600 -0.323 0.000 1.049 75 K CA 1.656 57.786 56.287 -0.260 0.000 0.931 75 K CB -0.838 31.586 32.500 -0.127 0.000 0.714 75 K HN 0.207 nan 8.250 nan 0.000 0.440 76 A N 1.115 123.683 122.820 -0.421 0.000 1.902 76 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 76 A C 1.986 179.251 177.584 -0.533 0.000 1.181 76 A CA 1.852 53.506 52.037 -0.637 0.000 0.623 76 A CB -0.698 17.368 19.000 -1.555 0.000 0.818 76 A HN 0.442 nan 8.150 nan 0.000 0.443 77 N N -0.423 117.990 118.700 -0.479 0.000 2.084 77 N HA -0.178 4.561 4.740 -0.000 0.000 0.190 77 N C 1.800 177.055 175.510 -0.425 0.000 1.030 77 N CA 1.533 54.447 53.050 -0.226 0.000 0.849 77 N CB -0.410 38.138 38.487 0.102 0.000 1.012 77 N HN 0.767 nan 8.380 nan 0.000 0.423 78 E N 1.114 120.740 120.200 -0.957 0.000 2.130 78 E HA -0.244 4.106 4.350 -0.000 0.000 0.196 78 E C 1.908 178.039 176.600 -0.783 0.000 0.998 78 E CA 1.128 56.465 56.400 -1.772 0.000 0.806 78 E CB 0.024 28.616 29.700 -1.847 0.000 0.738 78 E HN 0.381 nan 8.360 nan 0.000 0.459 79 Q N -0.066 119.473 119.800 -0.435 0.000 2.172 79 Q HA -0.142 4.198 4.340 -0.000 0.000 0.200 79 Q C 2.252 178.195 176.000 -0.096 0.000 0.964 79 Q CA 0.815 56.504 55.803 -0.190 0.000 0.855 79 Q CB 0.030 28.753 28.738 -0.024 0.000 0.918 79 Q HN 0.329 nan 8.270 nan 0.000 0.444 80 L N 0.546 121.727 121.223 -0.070 0.000 2.072 80 L HA 0.005 4.345 4.340 -0.000 0.000 0.205 80 L C 2.219 179.078 176.870 -0.018 0.000 1.079 80 L CA 2.051 56.901 54.840 0.018 0.000 0.752 80 L CB -0.850 41.239 42.059 0.051 0.000 0.906 80 L HN 0.219 nan 8.230 nan 0.000 0.436 81 A N -0.352 122.429 122.820 -0.066 0.000 1.908 81 A HA -0.177 4.143 4.320 -0.000 0.000 0.218 81 A C 2.445 180.010 177.584 -0.032 0.000 1.181 81 A CA 2.069 54.110 52.037 0.007 0.000 0.627 81 A CB -1.214 17.822 19.000 0.060 0.000 0.818 81 A HN 0.584 nan 8.150 nan 0.000 0.445 82 A N -0.428 122.326 122.820 -0.111 0.000 1.845 82 A HA -0.024 4.295 4.320 -0.000 0.000 0.215 82 A C 2.241 179.785 177.584 -0.067 0.000 1.195 82 A CA 2.018 54.002 52.037 -0.088 0.000 0.616 82 A CB -1.246 17.683 19.000 -0.119 0.000 0.832 82 A HN 0.496 nan 8.150 nan 0.000 0.443 83 V N -0.188 119.683 119.914 -0.073 0.000 2.231 83 V HA -0.309 3.811 4.120 -0.000 0.000 0.250 83 V C 2.554 178.572 176.094 -0.127 0.000 1.058 83 V CA 2.298 64.529 62.300 -0.116 0.000 1.022 83 V CB -1.279 30.476 31.823 -0.114 0.000 0.640 83 V HN 0.363 nan 8.190 nan 0.000 0.445 84 V N 0.386 120.257 119.914 -0.072 0.000 2.282 84 V HA -0.317 3.802 4.120 -0.000 0.000 0.249 84 V C 2.768 178.836 176.094 -0.043 0.000 1.057 84 V CA 2.240 64.511 62.300 -0.048 0.000 1.032 84 V CB -1.360 30.478 31.823 0.025 0.000 0.645 84 V HN 0.597 nan 8.190 nan 0.000 0.447 85 A N -0.579 122.233 122.820 -0.015 0.000 1.986 85 A HA -0.300 4.020 4.320 -0.000 0.000 0.220 85 A C 2.163 179.722 177.584 -0.041 0.000 1.171 85 A CA 2.284 54.315 52.037 -0.010 0.000 0.640 85 A CB -0.481 18.524 19.000 0.008 0.000 0.811 85 A HN 0.591 nan 8.150 nan 0.000 0.451 86 E N -0.572 119.593 120.200 -0.058 0.000 2.046 86 E HA -0.112 4.238 4.350 -0.000 0.000 0.190 86 E C 2.314 178.871 176.600 -0.072 0.000 0.982 86 E CA 1.925 58.287 56.400 -0.063 0.000 0.800 86 E CB -0.397 29.259 29.700 -0.074 0.000 0.756 86 E HN 0.687 nan 8.360 nan 0.000 0.449 87 T N -1.203 113.292 114.554 -0.097 0.000 2.821 87 T HA -0.147 4.203 4.350 -0.000 0.000 0.267 87 T C 1.745 176.402 174.700 -0.072 0.000 1.046 87 T CA 0.930 62.977 62.100 -0.089 0.000 1.139 87 T CB -0.189 68.611 68.868 -0.113 0.000 0.871 87 T HN -0.006 nan 8.240 nan 0.000 0.454 88 Q N 1.198 120.946 119.800 -0.086 0.000 2.124 88 Q HA -0.056 4.284 4.340 -0.000 0.000 0.202 88 Q C 2.286 178.225 176.000 -0.103 0.000 0.977 88 Q CA 1.573 57.311 55.803 -0.108 0.000 0.850 88 Q CB -0.441 28.218 28.738 -0.132 0.000 0.901 88 Q HN 0.720 nan 8.270 nan 0.000 0.429 89 K N 0.601 120.956 120.400 -0.076 0.000 2.209 89 K HA -0.098 4.222 4.320 -0.000 0.000 0.204 89 K C 0.663 177.248 176.600 -0.025 0.000 1.048 89 K CA 0.956 57.213 56.287 -0.050 0.000 0.940 89 K CB 0.164 32.642 32.500 -0.036 0.000 0.729 89 K HN 0.073 nan 8.250 nan 0.000 0.451 90 N N 0.390 119.075 118.700 -0.024 0.000 2.322 90 N HA 0.050 4.790 4.740 -0.000 0.000 0.216 90 N C 0.316 175.831 175.510 0.009 0.000 1.144 90 N CA 0.806 53.852 53.050 -0.007 0.000 0.830 90 N CB 0.791 39.270 38.487 -0.013 0.000 1.034 90 N HN 0.427 nan 8.380 nan 0.000 0.484 91 G N 1.248 110.059 108.800 0.018 0.000 2.212 91 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.267 91 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.267 91 G C 0.471 175.408 174.900 0.061 0.000 1.002 91 G CA 1.346 46.482 45.100 0.060 0.000 0.729 91 G HN 0.524 nan 8.290 nan 0.000 0.517 92 T N -1.692 112.877 114.554 0.025 0.000 2.918 92 T HA 0.694 5.044 4.350 -0.000 0.000 0.283 92 T C 0.548 175.254 174.700 0.010 0.000 1.001 92 T CA -0.951 61.160 62.100 0.018 0.000 1.041 92 T CB 1.628 70.489 68.868 -0.012 0.000 1.028 92 T HN 0.443 nan 8.240 nan 0.000 0.511 93 I N 3.249 123.824 120.570 0.009 0.000 2.416 93 I HA 0.251 4.421 4.170 -0.000 0.000 0.288 93 I C 0.904 176.995 176.117 -0.044 0.000 1.051 93 I CA -0.485 60.821 61.300 0.010 0.000 1.375 93 I CB 1.207 39.249 38.000 0.071 0.000 1.407 93 I HN 0.834 nan 8.210 nan 0.000 0.516 94 S N 5.878 121.543 115.700 -0.059 0.000 2.525 94 S HA 0.654 5.124 4.470 -0.000 0.000 0.278 94 S C -0.523 174.076 174.600 -0.001 0.000 1.234 94 S CA -0.737 57.429 58.200 -0.056 0.000 1.058 94 S CB 1.752 64.902 63.200 -0.083 0.000 0.983 94 S HN 0.329 nan 8.310 nan 0.000 0.495 95 V N 3.544 123.464 119.914 0.010 0.000 2.409 95 V HA 0.344 4.464 4.120 -0.000 0.000 0.290 95 V C -0.581 175.542 176.094 0.049 0.000 1.017 95 V CA -0.728 61.605 62.300 0.054 0.000 0.841 95 V CB 1.549 33.412 31.823 0.067 0.000 1.003 95 V HN 0.856 nan 8.190 nan 0.000 0.426 96 V N 6.924 126.876 119.914 0.065 0.000 2.348 96 V HA 0.411 4.531 4.120 -0.000 0.000 0.270 96 V C -0.035 176.110 176.094 0.084 0.000 1.037 96 V CA -0.336 62.017 62.300 0.088 0.000 0.872 96 V CB 1.319 33.216 31.823 0.123 0.000 1.002 96 V HN 0.637 nan 8.190 nan 0.000 0.464 97 L N 5.696 126.968 121.223 0.082 0.000 2.262 97 L HA 0.797 5.137 4.340 -0.000 0.000 0.288 97 L C 0.784 177.715 176.870 0.101 0.000 1.035 97 L CA 0.061 54.943 54.840 0.071 0.000 0.820 97 L CB 0.925 43.017 42.059 0.055 0.000 1.204 97 L HN 0.736 nan 8.230 nan 0.000 0.424 98 G N 1.488 110.351 108.800 0.104 0.000 3.247 98 G HA2 0.704 4.664 3.960 -0.000 0.000 0.226 98 G HA3 0.704 4.664 3.960 -0.000 0.000 0.226 98 G C -0.093 174.884 174.900 0.127 0.000 1.220 98 G CA 0.115 45.302 45.100 0.145 0.000 0.875 98 G HN 0.592 nan 8.290 nan 0.000 0.606 99 G N -0.584 108.312 108.800 0.161 0.000 3.374 99 G HA2 0.430 4.389 3.960 -0.000 0.000 0.200 99 G HA3 0.430 4.389 3.960 -0.000 0.000 0.200 99 G C -0.144 174.829 174.900 0.122 0.000 1.801 99 G CA 0.612 45.788 45.100 0.128 0.000 0.842 99 G HN 0.868 nan 8.290 nan 0.000 0.688 100 D N -2.082 118.405 120.400 0.144 0.000 2.368 100 D HA 0.055 4.695 4.640 -0.000 0.000 0.240 100 D C 0.849 177.291 176.300 0.236 0.000 1.169 100 D CA -0.139 53.956 54.000 0.159 0.000 0.906 100 D CB 0.625 41.512 40.800 0.144 0.000 1.187 100 D HN 0.497 nan 8.370 nan 0.000 0.435 101 H N -0.527 118.624 119.070 0.135 0.000 2.545 101 H HA -0.103 4.453 4.556 -0.000 0.000 0.282 101 H C 1.717 177.156 175.328 0.185 0.000 1.020 101 H CA 0.567 56.706 56.048 0.151 0.000 1.243 101 H CB 0.366 30.242 29.762 0.190 0.000 1.377 101 H HN 0.547 nan 8.280 nan 0.000 0.581 102 S N -0.029 115.837 115.700 0.277 0.000 2.440 102 S HA -0.163 4.307 4.470 -0.000 0.000 0.238 102 S C 1.871 176.557 174.600 0.145 0.000 1.010 102 S CA 0.742 59.051 58.200 0.181 0.000 0.972 102 S CB -0.145 63.163 63.200 0.181 0.000 0.774 102 S HN 0.321 nan 8.310 nan 0.000 0.501 103 M N 1.459 121.156 119.600 0.162 0.000 2.632 103 M HA 0.254 4.734 4.480 -0.000 0.000 0.256 103 M C 2.299 178.695 176.300 0.160 0.000 1.080 103 M CA 0.597 55.956 55.300 0.098 0.000 1.084 103 M CB -1.875 30.790 32.600 0.108 0.000 1.439 103 M HN 0.566 nan 8.290 nan 0.000 0.509 104 A N 0.557 123.500 122.820 0.204 0.000 2.015 104 A HA -0.090 4.230 4.320 -0.000 0.000 0.219 104 A C 2.236 179.932 177.584 0.187 0.000 1.163 104 A CA 0.911 53.067 52.037 0.199 0.000 0.646 104 A CB -0.597 18.477 19.000 0.123 0.000 0.806 104 A HN 0.438 nan 8.150 nan 0.000 0.448 105 I N -0.285 120.392 120.570 0.179 0.000 2.069 105 I HA -0.272 3.898 4.170 -0.000 0.000 0.237 105 I C 2.762 179.018 176.117 0.231 0.000 1.053 105 I CA 1.540 62.950 61.300 0.183 0.000 1.311 105 I CB -0.815 37.288 38.000 0.171 0.000 1.030 105 I HN 0.387 nan 8.210 nan 0.000 0.398 106 G N -0.674 108.281 108.800 0.258 0.000 2.408 106 G HA2 -0.276 3.683 3.960 -0.000 0.000 0.217 106 G HA3 -0.276 3.683 3.960 -0.000 0.000 0.217 106 G C 1.772 176.788 174.900 0.192 0.000 1.150 106 G CA 1.004 46.271 45.100 0.277 0.000 0.776 106 G HN 0.398 nan 8.290 nan 0.000 0.542 107 S N 0.123 115.927 115.700 0.173 0.000 2.370 107 S HA -0.078 4.392 4.470 -0.000 0.000 0.226 107 S C 2.373 177.080 174.600 0.178 0.000 1.033 107 S CA 1.293 59.613 58.200 0.200 0.000 1.011 107 S CB -0.246 63.117 63.200 0.272 0.000 0.852 107 S HN 0.380 nan 8.310 nan 0.000 0.457 108 I N 0.566 121.160 120.570 0.040 0.000 2.277 108 I HA -0.058 4.112 4.170 -0.000 0.000 0.243 108 I C 2.563 178.721 176.117 0.068 0.000 1.094 108 I CA 0.886 62.123 61.300 -0.105 0.000 1.393 108 I CB -0.569 37.308 38.000 -0.205 0.000 1.078 108 I HN 0.245 nan 8.210 nan 0.000 0.417 109 S N 1.057 116.832 115.700 0.126 0.000 2.402 109 S HA -0.152 4.318 4.470 -0.000 0.000 0.233 109 S C 2.015 176.728 174.600 0.189 0.000 1.030 109 S CA 1.459 59.761 58.200 0.169 0.000 1.003 109 S CB -0.687 62.672 63.200 0.265 0.000 0.813 109 S HN 0.663 nan 8.310 nan 0.000 0.477 110 G N 0.462 109.376 108.800 0.190 0.000 2.424 110 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.214 110 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.214 110 G C 1.078 176.080 174.900 0.170 0.000 1.202 110 G CA 0.779 45.970 45.100 0.150 0.000 0.793 110 G HN 0.633 nan 8.290 nan 0.000 0.534 111 H N 0.719 119.835 119.070 0.078 0.000 2.357 111 H HA -0.147 4.409 4.556 -0.000 0.000 0.296 111 H C 2.777 178.150 175.328 0.076 0.000 1.108 111 H CA 1.097 57.202 56.048 0.094 0.000 1.273 111 H CB 0.091 29.969 29.762 0.193 0.000 1.367 111 H HN 0.351 nan 8.280 nan 0.000 0.498 112 A N 1.067 123.970 122.820 0.139 0.000 1.902 112 A HA -0.186 4.134 4.320 -0.000 0.000 0.217 112 A C 2.373 180.000 177.584 0.071 0.000 1.181 112 A CA 1.482 53.552 52.037 0.055 0.000 0.623 112 A CB -0.484 18.539 19.000 0.039 0.000 0.818 112 A HN 0.465 nan 8.150 nan 0.000 0.443 113 R N -0.822 119.726 120.500 0.080 0.000 2.170 113 R HA -0.110 4.230 4.340 -0.000 0.000 0.242 113 R C 1.604 177.923 176.300 0.032 0.000 1.145 113 R CA 1.567 57.703 56.100 0.059 0.000 0.984 113 R CB -0.326 30.012 30.300 0.063 0.000 0.869 113 R HN 0.447 nan 8.270 nan 0.000 0.455 114 V N -1.547 118.370 119.914 0.005 0.000 3.431 114 V HA 0.006 4.126 4.120 -0.000 0.000 0.253 114 V C 0.197 176.234 176.094 -0.096 0.000 1.184 114 V CA 0.683 62.921 62.300 -0.104 0.000 1.104 114 V CB -0.071 31.603 31.823 -0.248 0.000 0.799 114 V HN 0.304 nan 8.190 nan 0.000 0.462 115 H N 0.812 119.938 119.070 0.094 0.000 2.651 115 H HA 0.218 4.774 4.556 -0.000 0.000 0.252 115 H C -1.931 173.380 175.328 -0.029 0.000 1.365 115 H CA -1.412 54.658 56.048 0.036 0.000 1.539 115 H CB 1.684 31.475 29.762 0.047 0.000 1.621 115 H HN 0.100 nan 8.280 nan 0.000 0.526 116 P HA -0.152 nan 4.420 nan 0.000 0.223 116 P C 0.651 177.963 177.300 0.019 0.000 1.151 116 P CA 1.058 64.185 63.100 0.044 0.000 0.787 116 P CB 0.451 32.177 31.700 0.042 0.000 0.788 117 D N -0.000 120.412 120.400 0.020 0.000 2.325 117 D HA 0.030 4.670 4.640 -0.000 0.000 0.225 117 D C 0.824 177.111 176.300 -0.023 0.000 1.096 117 D CA -0.321 53.676 54.000 -0.005 0.000 0.844 117 D CB -0.813 39.981 40.800 -0.010 0.000 0.925 117 D HN 0.129 nan 8.370 nan 0.000 0.513 118 L N -0.499 120.701 121.223 -0.039 0.000 2.456 118 L HA 0.547 4.887 4.340 -0.000 0.000 0.272 118 L C 0.047 176.911 176.870 -0.011 0.000 1.189 118 L CA -1.257 53.544 54.840 -0.065 0.000 0.846 118 L CB 0.150 42.076 42.059 -0.221 0.000 1.111 118 L HN -0.007 nan 8.230 nan 0.000 0.475 119 A N 3.258 126.100 122.820 0.036 0.000 2.306 119 A HA 0.833 5.152 4.320 -0.000 0.000 0.330 119 A C -0.541 177.125 177.584 0.138 0.000 1.146 119 A CA -0.620 51.467 52.037 0.083 0.000 0.827 119 A CB 1.318 20.381 19.000 0.106 0.000 1.178 119 A HN 0.724 nan 8.150 nan 0.000 0.490 120 V N 2.515 122.521 119.914 0.152 0.000 2.483 120 V HA 0.366 4.486 4.120 -0.000 0.000 0.297 120 V C -0.581 175.636 176.094 0.206 0.000 1.027 120 V CA -0.094 62.337 62.300 0.218 0.000 0.855 120 V CB 1.364 33.319 31.823 0.221 0.000 0.995 120 V HN 0.711 nan 8.190 nan 0.000 0.424 121 I N 4.477 125.181 120.570 0.224 0.000 2.328 121 I HA 0.288 4.458 4.170 -0.000 0.000 0.287 121 I C -0.628 175.627 176.117 0.230 0.000 1.012 121 I CA -0.207 61.202 61.300 0.182 0.000 1.195 121 I CB 1.093 39.167 38.000 0.124 0.000 1.350 121 I HN 0.645 nan 8.210 nan 0.000 0.464 122 W N 8.202 129.526 121.300 0.041 0.000 2.317 122 W HA 0.422 5.081 4.660 -0.000 0.000 0.327 122 W C -1.274 175.302 176.519 0.096 0.000 1.036 122 W CA -0.487 56.923 57.345 0.110 0.000 1.419 122 W CB 1.364 30.899 29.460 0.124 0.000 1.253 122 W HN 0.109 nan 8.180 nan 0.000 0.392 123 V N 7.255 127.116 119.914 -0.088 0.000 2.368 123 V HA 0.242 4.362 4.120 -0.000 0.000 0.266 123 V C -0.015 175.942 176.094 -0.229 0.000 1.045 123 V CA 0.290 62.406 62.300 -0.307 0.000 0.899 123 V CB 0.987 32.191 31.823 -1.030 0.000 1.006 123 V HN 0.447 nan 8.190 nan 0.000 0.470 124 D N 3.215 123.663 120.400 0.080 0.000 2.694 124 D HA 0.445 5.085 4.640 -0.000 0.000 0.260 124 D C 0.348 176.731 176.300 0.139 0.000 1.250 124 D CA 0.006 54.125 54.000 0.200 0.000 0.763 124 D CB 2.487 43.630 40.800 0.572 0.000 1.311 124 D HN 0.377 nan 8.370 nan 0.000 0.420 125 A N 0.866 123.719 122.820 0.055 0.000 2.178 125 A HA 0.162 4.482 4.320 -0.000 0.000 0.211 125 A C 0.112 177.456 177.584 -0.401 0.000 1.157 125 A CA 1.008 52.914 52.037 -0.219 0.000 0.780 125 A CB -0.284 18.488 19.000 -0.381 0.000 0.828 125 A HN 0.520 nan 8.150 nan 0.000 0.476 126 H N -2.790 116.332 119.070 0.086 0.000 2.797 126 H HA 0.434 4.990 4.556 -0.000 0.000 0.372 126 H C 1.193 176.469 175.328 -0.086 0.000 1.168 126 H CA -0.001 56.049 56.048 0.003 0.000 1.163 126 H CB 1.089 30.884 29.762 0.055 0.000 1.778 126 H HN 0.079 nan 8.280 nan 0.000 0.551 127 T N -2.864 111.568 114.554 -0.203 0.000 2.985 127 T HA -0.048 4.302 4.350 -0.000 0.000 0.266 127 T C 0.191 174.705 174.700 -0.311 0.000 1.076 127 T CA 0.666 62.372 62.100 -0.658 0.000 1.135 127 T CB -0.285 68.159 68.868 -0.707 0.000 0.890 127 T HN 0.682 nan 8.240 nan 0.000 0.480 128 D N 0.110 120.467 120.400 -0.072 0.000 2.811 128 D HA -0.144 4.496 4.640 -0.000 0.000 0.231 128 D C 0.118 176.350 176.300 -0.114 0.000 1.157 128 D CA 0.461 54.451 54.000 -0.017 0.000 0.716 128 D CB -1.737 39.155 40.800 0.153 0.000 1.077 128 D HN 0.602 nan 8.370 nan 0.000 0.428 129 I N -0.537 119.951 120.570 -0.137 0.000 3.889 129 I HA 0.013 4.182 4.170 -0.000 0.000 0.332 129 I C 0.135 176.178 176.117 -0.123 0.000 1.493 129 I CA -0.228 60.991 61.300 -0.135 0.000 1.158 129 I CB 0.100 38.028 38.000 -0.120 0.000 1.117 129 I HN -0.110 nan 8.210 nan 0.000 0.411 130 N N 2.708 121.347 118.700 -0.102 0.000 2.434 130 N HA 0.006 4.746 4.740 -0.000 0.000 0.268 130 N C 0.285 175.689 175.510 -0.176 0.000 1.256 130 N CA 0.423 53.411 53.050 -0.103 0.000 0.914 130 N CB 0.800 39.246 38.487 -0.067 0.000 1.088 130 N HN 0.301 nan 8.380 nan 0.000 0.478 131 T N 0.312 114.725 114.554 -0.234 0.000 2.868 131 T HA 0.243 4.593 4.350 -0.000 0.000 0.292 131 T C -1.709 172.820 174.700 -0.285 0.000 1.028 131 T CA -1.555 60.263 62.100 -0.470 0.000 1.059 131 T CB 1.421 70.045 68.868 -0.407 0.000 0.991 131 T HN 0.158 nan 8.240 nan 0.000 0.531 132 P HA 0.026 nan 4.420 nan 0.000 0.224 132 P C 1.058 178.364 177.300 0.010 0.000 1.142 132 P CA 0.837 63.912 63.100 -0.042 0.000 0.778 132 P CB -0.060 31.703 31.700 0.105 0.000 0.764 133 L N -2.114 119.106 121.223 -0.005 0.000 2.513 133 L HA 0.066 4.406 4.340 -0.000 0.000 0.222 133 L C 1.818 178.677 176.870 -0.019 0.000 1.096 133 L CA 1.283 56.130 54.840 0.012 0.000 0.857 133 L CB -0.718 41.366 42.059 0.042 0.000 1.026 133 L HN 0.092 nan 8.230 nan 0.000 0.469 134 T N -4.863 109.667 114.554 -0.039 0.000 3.022 134 T HA 0.051 4.401 4.350 -0.000 0.000 0.250 134 T C 0.915 175.593 174.700 -0.036 0.000 1.060 134 T CA -0.111 61.965 62.100 -0.039 0.000 1.013 134 T CB -0.419 68.424 68.868 -0.042 0.000 0.982 134 T HN 0.156 nan 8.240 nan 0.000 0.508 135 T N 1.361 115.894 114.554 -0.036 0.000 2.930 135 T HA 0.283 4.632 4.350 -0.000 0.000 0.306 135 T C 1.002 175.690 174.700 -0.019 0.000 1.045 135 T CA -0.450 61.634 62.100 -0.026 0.000 1.134 135 T CB 1.254 70.111 68.868 -0.019 0.000 0.961 135 T HN 0.072 nan 8.240 nan 0.000 0.545 136 S N 1.216 116.906 115.700 -0.017 0.000 2.501 136 S HA 0.146 4.616 4.470 -0.000 0.000 0.220 136 S C 1.125 175.719 174.600 -0.010 0.000 0.997 136 S CA -0.014 58.178 58.200 -0.014 0.000 0.919 136 S CB -0.030 63.163 63.200 -0.013 0.000 0.778 136 S HN 0.950 nan 8.310 nan 0.000 0.523 137 S N -0.663 115.033 115.700 -0.008 0.000 2.709 137 S HA 0.699 5.168 4.470 -0.000 0.000 0.302 137 S C 0.555 175.158 174.600 0.004 0.000 1.127 137 S CA -0.435 57.764 58.200 -0.002 0.000 0.905 137 S CB 1.407 64.605 63.200 -0.003 0.000 1.151 137 S HN 0.105 nan 8.310 nan 0.000 0.510 138 G N 0.346 109.154 108.800 0.014 0.000 3.284 138 G HA2 0.155 4.115 3.960 -0.000 0.000 0.236 138 G HA3 0.155 4.115 3.960 -0.000 0.000 0.236 138 G C -0.236 174.684 174.900 0.033 0.000 1.158 138 G CA -0.568 44.550 45.100 0.030 0.000 0.774 138 G HN 0.623 nan 8.290 nan 0.000 0.545 139 N N 1.400 120.112 118.700 0.019 0.000 2.406 139 N HA 0.095 4.835 4.740 -0.000 0.000 0.265 139 N C 1.286 176.808 175.510 0.020 0.000 1.203 139 N CA -0.067 52.996 53.050 0.021 0.000 0.945 139 N CB 1.799 40.291 38.487 0.009 0.000 1.165 139 N HN 0.093 nan 8.380 nan 0.000 0.485 140 L N 1.441 122.681 121.223 0.029 0.000 2.275 140 L HA -0.141 4.199 4.340 -0.000 0.000 0.215 140 L C 2.232 179.116 176.870 0.024 0.000 1.119 140 L CA 0.698 55.532 54.840 -0.009 0.000 0.790 140 L CB -0.235 41.807 42.059 -0.030 0.000 0.919 140 L HN 0.543 nan 8.230 nan 0.000 0.443 141 A N 0.174 123.037 122.820 0.073 0.000 2.076 141 A HA -0.138 4.182 4.320 -0.000 0.000 0.220 141 A C 2.080 179.731 177.584 0.112 0.000 1.160 141 A CA 1.652 53.762 52.037 0.122 0.000 0.653 141 A CB -0.793 18.276 19.000 0.115 0.000 0.801 141 A HN 0.452 nan 8.150 nan 0.000 0.455 142 G N -1.726 107.103 108.800 0.048 0.000 3.284 142 G HA2 0.323 4.283 3.960 -0.000 0.000 0.236 142 G HA3 0.323 4.283 3.960 -0.000 0.000 0.236 142 G C 0.795 175.700 174.900 0.008 0.000 1.158 142 G CA 0.256 45.370 45.100 0.023 0.000 0.774 142 G HN 0.612 nan 8.290 nan 0.000 0.545 143 Q N -0.707 119.101 119.800 0.013 0.000 2.103 143 Q HA 0.093 4.433 4.340 -0.000 0.000 0.219 143 Q C -1.454 174.581 176.000 0.058 0.000 0.784 143 Q CA -0.888 54.920 55.803 0.009 0.000 1.014 143 Q CB 0.951 29.711 28.738 0.036 0.000 1.183 143 Q HN 0.175 nan 8.270 nan 0.000 0.469 144 P HA -0.254 nan 4.420 nan 0.000 0.217 144 P C 1.464 178.808 177.300 0.074 0.000 1.162 144 P CA 1.499 64.649 63.100 0.083 0.000 0.901 144 P CB 0.097 31.916 31.700 0.199 0.000 0.793 145 V N -0.282 119.563 119.914 -0.115 0.000 2.407 145 V HA -0.261 3.859 4.120 -0.000 0.000 0.248 145 V C 2.447 178.498 176.094 -0.071 0.000 1.055 145 V CA 2.110 64.293 62.300 -0.195 0.000 1.049 145 V CB -1.914 29.663 31.823 -0.410 0.000 0.662 145 V HN 0.128 nan 8.190 nan 0.000 0.455 146 A N -0.563 122.218 122.820 -0.065 0.000 2.024 146 A HA -0.174 4.146 4.320 -0.000 0.000 0.220 146 A C 1.949 179.464 177.584 -0.114 0.000 1.164 146 A CA 1.790 53.728 52.037 -0.164 0.000 0.643 146 A CB -0.638 18.131 19.000 -0.386 0.000 0.806 146 A HN 0.508 nan 8.150 nan 0.000 0.451 147 F N -0.908 118.975 119.950 -0.110 0.000 2.664 147 F HA 0.198 4.725 4.527 -0.000 0.000 0.296 147 F C 1.766 177.569 175.800 0.005 0.000 1.125 147 F CA 0.552 58.557 58.000 0.007 0.000 1.444 147 F CB -0.001 38.980 39.000 -0.031 0.000 1.114 147 F HN 0.078 nan 8.300 nan 0.000 0.576 148 L N -0.830 120.477 121.223 0.141 0.000 2.416 148 L HA 0.107 4.447 4.340 -0.000 0.000 0.216 148 L C 0.625 177.507 176.870 0.021 0.000 1.098 148 L CA 0.101 54.983 54.840 0.070 0.000 0.840 148 L CB -0.021 42.073 42.059 0.059 0.000 0.981 148 L HN -0.078 nan 8.230 nan 0.000 0.462 149 L N 0.514 121.740 121.223 0.005 0.000 2.397 149 L HA 0.060 4.400 4.340 -0.000 0.000 0.271 149 L C 1.203 178.068 176.870 -0.008 0.000 1.148 149 L CA 0.116 54.947 54.840 -0.014 0.000 0.825 149 L CB 1.258 43.300 42.059 -0.030 0.000 1.117 149 L HN 0.109 nan 8.230 nan 0.000 0.456 150 K N 1.565 121.955 120.400 -0.018 0.000 2.076 150 K HA -0.112 4.208 4.320 -0.000 0.000 0.204 150 K C 1.416 178.000 176.600 -0.027 0.000 1.051 150 K CA 1.086 57.358 56.287 -0.024 0.000 0.949 150 K CB 0.147 32.634 32.500 -0.023 0.000 0.726 150 K HN 0.498 nan 8.250 nan 0.000 0.443 151 E N 0.616 120.802 120.200 -0.023 0.000 2.463 151 E HA -0.119 4.231 4.350 -0.000 0.000 0.201 151 E C 0.949 177.542 176.600 -0.012 0.000 1.045 151 E CA 0.609 56.995 56.400 -0.023 0.000 0.872 151 E CB 0.080 29.764 29.700 -0.027 0.000 0.797 151 E HN 0.047 nan 8.360 nan 0.000 0.538 152 L N 0.013 121.239 121.223 0.005 0.000 2.616 152 L HA 0.162 4.502 4.340 -0.000 0.000 0.229 152 L C 0.559 177.460 176.870 0.052 0.000 1.110 152 L CA 0.228 55.104 54.840 0.061 0.000 0.884 152 L CB -0.006 42.106 42.059 0.089 0.000 1.115 152 L HN -0.125 nan 8.230 nan 0.000 0.481 153 K N -0.266 120.102 120.400 -0.052 0.000 2.412 153 K HA 0.337 4.657 4.320 -0.000 0.000 0.281 153 K C 1.238 177.700 176.600 -0.230 0.000 1.027 153 K CA 0.932 57.104 56.287 -0.192 0.000 0.989 153 K CB 0.198 32.608 32.500 -0.150 0.000 0.935 153 K HN 0.243 nan 8.250 nan 0.000 0.475 154 G N 3.841 112.400 108.800 -0.401 0.000 2.253 154 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.251 154 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.251 154 G C 0.812 175.577 174.900 -0.224 0.000 0.998 154 G CA 0.234 45.156 45.100 -0.297 0.000 0.621 154 G HN 0.655 nan 8.290 nan 0.000 0.524 155 K N -0.054 120.256 120.400 -0.150 0.000 2.365 155 K HA 0.185 4.505 4.320 -0.000 0.000 0.199 155 K C 0.793 177.447 176.600 0.090 0.000 1.045 155 K CA 1.212 57.505 56.287 0.011 0.000 0.962 155 K CB -0.228 32.333 32.500 0.101 0.000 0.759 155 K HN 0.821 nan 8.250 nan 0.000 0.469 156 F N 0.184 120.070 119.950 -0.107 0.000 2.588 156 F HA 0.514 5.041 4.527 -0.000 0.000 0.310 156 F C -2.878 172.868 175.800 -0.090 0.000 1.082 156 F CA -3.476 54.466 58.000 -0.097 0.000 0.929 156 F CB 0.595 39.508 39.000 -0.144 0.000 1.254 156 F HN -0.255 nan 8.300 nan 0.000 0.455 157 P HA 0.021 nan 4.420 nan 0.000 0.265 157 P C -0.673 176.577 177.300 -0.082 0.000 1.193 157 P CA 0.079 63.196 63.100 0.029 0.000 0.765 157 P CB 0.739 32.601 31.700 0.270 0.000 0.823 158 D N 1.610 121.885 120.400 -0.209 0.000 2.525 158 D HA 0.050 4.690 4.640 -0.000 0.000 0.235 158 D C 0.294 176.378 176.300 -0.360 0.000 1.137 158 D CA 0.371 54.219 54.000 -0.254 0.000 0.868 158 D CB 0.727 41.416 40.800 -0.186 0.000 1.180 158 D HN 0.077 nan 8.370 nan 0.000 0.465 159 V N 3.681 123.439 119.914 -0.261 0.000 2.547 159 V HA 0.241 4.361 4.120 -0.000 0.000 0.299 159 V C -2.121 173.913 176.094 -0.099 0.000 1.040 159 V CA -1.875 60.174 62.300 -0.418 0.000 0.913 159 V CB 1.621 33.387 31.823 -0.095 0.000 0.992 159 V HN 0.368 nan 8.190 nan 0.000 0.449 160 P HA 0.239 nan 4.420 nan 0.000 0.262 160 P C 0.902 178.339 177.300 0.229 0.000 1.199 160 P CA 1.436 64.562 63.100 0.043 0.000 0.763 160 P CB 0.423 32.155 31.700 0.053 0.000 0.790 161 G N 2.280 111.190 108.800 0.182 0.000 2.213 161 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.226 161 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.226 161 G C 0.320 175.248 174.900 0.046 0.000 0.992 161 G CA -0.466 44.700 45.100 0.111 0.000 0.632 161 G HN 0.430 nan 8.290 nan 0.000 0.511 162 F N 2.353 122.363 119.950 0.099 0.000 2.850 162 F HA 0.361 4.888 4.527 -0.000 0.000 0.306 162 F C 1.947 177.610 175.800 -0.228 0.000 1.162 162 F CA 0.429 58.372 58.000 -0.094 0.000 1.327 162 F CB 0.742 39.810 39.000 0.114 0.000 0.953 162 F HN 0.207 nan 8.300 nan 0.000 0.507 163 S N -0.514 115.209 115.700 0.037 0.000 2.470 163 S HA -0.116 4.354 4.470 -0.000 0.000 0.225 163 S C 1.784 176.380 174.600 -0.007 0.000 1.006 163 S CA 0.100 58.305 58.200 0.009 0.000 0.934 163 S CB -0.673 62.563 63.200 0.061 0.000 0.778 163 S HN 0.680 nan 8.310 nan 0.000 0.517 164 W N 2.200 123.521 121.300 0.035 0.000 2.519 164 W HA 0.288 4.948 4.660 -0.000 0.000 0.266 164 W C -0.255 176.291 176.519 0.045 0.000 1.253 164 W CA -0.339 57.017 57.345 0.018 0.000 1.274 164 W CB -1.043 28.406 29.460 -0.018 0.000 1.114 164 W HN -0.036 nan 8.180 nan 0.000 0.596 165 V N 3.222 122.620 119.914 -0.860 0.000 2.637 165 V HA 0.195 4.315 4.120 -0.000 0.000 0.296 165 V C 0.274 176.222 176.094 -0.242 0.000 1.046 165 V CA 0.547 62.406 62.300 -0.736 0.000 1.066 165 V CB 0.943 32.294 31.823 -0.786 0.000 0.968 165 V HN -0.021 nan 8.190 nan 0.000 0.483 166 T N 5.962 120.441 114.554 -0.124 0.000 2.881 166 T HA 0.379 4.729 4.350 -0.000 0.000 0.291 166 T C -2.649 172.031 174.700 -0.032 0.000 0.990 166 T CA -1.225 60.842 62.100 -0.054 0.000 0.976 166 T CB 1.623 70.486 68.868 -0.007 0.000 0.970 166 T HN 0.448 nan 8.240 nan 0.000 0.438 167 P HA 0.076 nan 4.420 nan 0.000 0.255 167 P C 0.356 177.655 177.300 -0.002 0.000 1.161 167 P CA 0.124 63.217 63.100 -0.012 0.000 0.768 167 P CB 0.276 31.962 31.700 -0.023 0.000 0.746 168 A N 5.270 128.096 122.820 0.009 0.000 1.975 168 A HA 0.071 4.391 4.320 -0.000 0.000 0.215 168 A C 1.016 178.600 177.584 0.001 0.000 1.170 168 A CA 1.097 53.141 52.037 0.012 0.000 0.656 168 A CB -0.416 18.597 19.000 0.021 0.000 0.821 168 A HN 0.603 nan 8.150 nan 0.000 0.449 169 I N -3.024 117.544 120.570 -0.003 0.000 3.191 169 I HA 0.645 4.814 4.170 -0.000 0.000 0.313 169 I C -0.468 175.640 176.117 -0.014 0.000 1.193 169 I CA -0.621 60.674 61.300 -0.008 0.000 0.968 169 I CB 1.241 39.237 38.000 -0.006 0.000 1.262 169 I HN 0.102 nan 8.210 nan 0.000 0.456 170 S N 1.884 117.576 115.700 -0.014 0.000 2.718 170 S HA 0.752 5.222 4.470 -0.000 0.000 0.300 170 S C 1.201 175.792 174.600 -0.015 0.000 1.117 170 S CA -0.064 58.126 58.200 -0.017 0.000 1.002 170 S CB 1.563 64.754 63.200 -0.015 0.000 1.092 170 S HN 1.296 nan 8.310 nan 0.000 0.542 171 A N 1.227 124.036 122.820 -0.017 0.000 1.958 171 A HA -0.113 4.207 4.320 -0.000 0.000 0.221 171 A C 1.820 179.426 177.584 0.037 0.000 1.178 171 A CA 1.486 53.516 52.037 -0.012 0.000 0.642 171 A CB -0.747 18.245 19.000 -0.013 0.000 0.816 171 A HN 0.700 nan 8.150 nan 0.000 0.453 172 K N 0.263 120.694 120.400 0.051 0.000 2.505 172 K HA 0.030 4.350 4.320 -0.000 0.000 0.192 172 K C -0.073 176.583 176.600 0.092 0.000 1.025 172 K CA 0.488 56.837 56.287 0.103 0.000 1.086 172 K CB -0.013 32.492 32.500 0.008 0.000 0.840 172 K HN 0.557 nan 8.250 nan 0.000 0.514 173 D N -0.134 120.309 120.400 0.071 0.000 2.469 173 D HA 0.125 4.765 4.640 -0.000 0.000 0.213 173 D C 0.137 176.487 176.300 0.082 0.000 1.135 173 D CA -0.040 53.998 54.000 0.064 0.000 0.834 173 D CB 1.172 41.985 40.800 0.020 0.000 1.009 173 D HN 0.129 nan 8.370 nan 0.000 0.507 174 I N 0.926 121.530 120.570 0.057 0.000 2.646 174 I HA 0.329 4.499 4.170 -0.000 0.000 0.299 174 I C -1.517 174.552 176.117 -0.079 0.000 1.036 174 I CA -0.794 60.484 61.300 -0.036 0.000 1.074 174 I CB 2.442 40.319 38.000 -0.204 0.000 1.258 174 I HN -0.409 nan 8.210 nan 0.000 0.430 175 V N 6.958 126.827 119.914 -0.076 0.000 2.569 175 V HA 0.364 4.484 4.120 -0.000 0.000 0.301 175 V C -1.102 174.997 176.094 0.010 0.000 1.044 175 V CA -0.546 61.721 62.300 -0.054 0.000 0.874 175 V CB 1.559 33.426 31.823 0.072 0.000 1.002 175 V HN 0.502 nan 8.190 nan 0.000 0.424 176 Y N 4.617 125.006 120.300 0.148 0.000 2.301 176 Y HA 0.670 5.220 4.550 -0.000 0.000 0.325 176 Y C 0.352 176.391 175.900 0.233 0.000 1.203 176 Y CA -0.827 57.395 58.100 0.204 0.000 1.255 176 Y CB 1.233 39.777 38.460 0.141 0.000 1.232 176 Y HN 0.412 nan 8.280 nan 0.000 0.501 177 I N 1.032 121.835 120.570 0.388 0.000 2.571 177 I HA 0.408 4.578 4.170 -0.000 0.000 0.289 177 I C 0.399 176.612 176.117 0.160 0.000 1.115 177 I CA -0.408 61.042 61.300 0.251 0.000 1.045 177 I CB 2.121 40.191 38.000 0.117 0.000 1.238 177 I HN 0.782 nan 8.210 nan 0.000 0.424 178 G N 5.115 114.004 108.800 0.148 0.000 2.179 178 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.220 178 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.220 178 G C 0.208 175.144 174.900 0.059 0.000 0.990 178 G CA -0.613 44.538 45.100 0.086 0.000 0.646 178 G HN 0.473 nan 8.290 nan 0.000 0.517 179 L N 0.504 121.770 121.223 0.072 0.000 2.615 179 L HA 0.239 4.579 4.340 -0.000 0.000 0.284 179 L C 1.750 178.603 176.870 -0.029 0.000 1.237 179 L CA 1.544 56.372 54.840 -0.019 0.000 0.905 179 L CB 0.290 42.315 42.059 -0.058 0.000 1.149 179 L HN 0.632 nan 8.230 nan 0.000 0.499 180 R N 0.228 120.672 120.500 -0.093 0.000 2.371 180 R HA 0.156 4.496 4.340 -0.000 0.000 0.261 180 R C -0.672 175.567 176.300 -0.101 0.000 0.768 180 R CA -0.398 55.657 56.100 -0.075 0.000 0.992 180 R CB 0.212 30.481 30.300 -0.051 0.000 1.687 180 R HN 0.505 nan 8.270 nan 0.000 0.463 181 D N 1.367 121.681 120.400 -0.142 0.000 2.517 181 D HA 0.263 4.903 4.640 -0.000 0.000 0.263 181 D C -1.417 174.872 176.300 -0.019 0.000 1.233 181 D CA -0.268 53.683 54.000 -0.081 0.000 0.849 181 D CB 1.663 42.396 40.800 -0.111 0.000 1.261 181 D HN 0.056 nan 8.370 nan 0.000 0.516 182 V N 2.360 122.244 119.914 -0.050 0.000 2.513 182 V HA 0.425 4.545 4.120 -0.000 0.000 0.299 182 V C 0.330 176.408 176.094 -0.028 0.000 1.035 182 V CA -0.902 61.368 62.300 -0.050 0.000 0.889 182 V CB 1.936 33.700 31.823 -0.098 0.000 0.988 182 V HN 0.338 nan 8.190 nan 0.000 0.440 183 D N 4.867 125.263 120.400 -0.007 0.000 2.358 183 D HA 0.230 4.870 4.640 -0.000 0.000 0.244 183 D C -1.596 174.720 176.300 0.026 0.000 1.163 183 D CA -1.398 52.603 54.000 0.001 0.000 0.945 183 D CB 1.488 42.288 40.800 -0.001 0.000 1.152 183 D HN 0.223 nan 8.370 nan 0.000 0.451 184 P HA -0.123 nan 4.420 nan 0.000 0.215 184 P C 1.357 178.717 177.300 0.100 0.000 1.157 184 P CA 1.504 64.639 63.100 0.057 0.000 0.874 184 P CB 0.185 31.894 31.700 0.015 0.000 0.790 185 G N -0.267 108.562 108.800 0.048 0.000 2.404 185 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.215 185 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.215 185 G C 1.467 176.416 174.900 0.082 0.000 1.174 185 G CA 0.525 45.660 45.100 0.059 0.000 0.780 185 G HN 0.255 nan 8.290 nan 0.000 0.537 186 E N -0.484 119.732 120.200 0.026 0.000 2.097 186 E HA -0.208 4.142 4.350 -0.000 0.000 0.196 186 E C 2.139 178.720 176.600 -0.033 0.000 1.000 186 E CA 0.992 57.377 56.400 -0.026 0.000 0.804 186 E CB -0.302 29.362 29.700 -0.061 0.000 0.740 186 E HN 0.595 nan 8.360 nan 0.000 0.454 187 H N -0.339 118.684 119.070 -0.077 0.000 2.326 187 H HA -0.176 4.380 4.556 -0.000 0.000 0.301 187 H C 2.146 177.445 175.328 -0.049 0.000 1.081 187 H CA 1.682 57.666 56.048 -0.107 0.000 1.334 187 H CB -0.144 29.571 29.762 -0.079 0.000 1.385 187 H HN 0.213 nan 8.280 nan 0.000 0.504 188 Y N 1.498 121.719 120.300 -0.131 0.000 2.114 188 Y HA -0.256 4.294 4.550 -0.000 0.000 0.282 188 Y C 2.564 178.359 175.900 -0.174 0.000 1.165 188 Y CA 2.017 60.025 58.100 -0.154 0.000 1.148 188 Y CB -0.635 37.790 38.460 -0.058 0.000 0.972 188 Y HN 0.154 nan 8.280 nan 0.000 0.504 189 I N 0.594 121.104 120.570 -0.100 0.000 2.113 189 I HA -0.330 3.840 4.170 -0.000 0.000 0.238 189 I C 2.580 178.558 176.117 -0.232 0.000 1.070 189 I CA 2.104 63.304 61.300 -0.166 0.000 1.332 189 I CB -0.758 37.215 38.000 -0.045 0.000 1.044 189 I HN 0.410 nan 8.210 nan 0.000 0.402 190 I N -0.831 119.609 120.570 -0.217 0.000 2.335 190 I HA -0.252 3.918 4.170 -0.000 0.000 0.251 190 I C 2.330 178.309 176.117 -0.229 0.000 1.129 190 I CA 1.576 62.758 61.300 -0.197 0.000 1.402 190 I CB -0.479 37.373 38.000 -0.247 0.000 1.069 190 I HN 0.123 nan 8.210 nan 0.000 0.424 191 K N 1.191 121.374 120.400 -0.360 0.000 2.044 191 K HA 0.008 4.328 4.320 -0.000 0.000 0.204 191 K C 2.187 178.619 176.600 -0.279 0.000 1.049 191 K CA 1.763 57.864 56.287 -0.311 0.000 0.945 191 K CB -0.859 31.379 32.500 -0.437 0.000 0.724 191 K HN 0.363 nan 8.250 nan 0.000 0.440 192 T N 1.890 116.194 114.554 -0.417 0.000 2.833 192 T HA -0.082 4.268 4.350 -0.000 0.000 0.269 192 T C 1.398 175.965 174.700 -0.223 0.000 1.054 192 T CA 0.953 62.813 62.100 -0.400 0.000 1.135 192 T CB -0.002 68.474 68.868 -0.653 0.000 0.869 192 T HN -0.046 nan 8.240 nan 0.000 0.466 193 L N 0.145 121.261 121.223 -0.179 0.000 2.607 193 L HA 0.403 4.743 4.340 -0.000 0.000 0.228 193 L C 1.654 178.486 176.870 -0.063 0.000 1.123 193 L CA 0.152 54.931 54.840 -0.102 0.000 0.890 193 L CB -0.857 41.152 42.059 -0.084 0.000 1.103 193 L HN 0.347 nan 8.230 nan 0.000 0.468 194 G N 0.889 109.649 108.800 -0.067 0.000 2.338 194 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.296 194 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.296 194 G C 0.308 175.209 174.900 0.003 0.000 1.040 194 G CA 0.038 45.123 45.100 -0.026 0.000 1.004 194 G HN 0.322 nan 8.290 nan 0.000 0.509 195 I N 0.100 120.676 120.570 0.011 0.000 2.337 195 I HA 0.184 4.354 4.170 -0.000 0.000 0.291 195 I C 0.896 177.046 176.117 0.056 0.000 1.046 195 I CA -0.783 60.531 61.300 0.023 0.000 1.324 195 I CB 0.949 38.964 38.000 0.025 0.000 1.409 195 I HN 0.095 nan 8.210 nan 0.000 0.494 196 K N 7.705 128.011 120.400 -0.156 0.000 2.489 196 K HA 0.095 4.414 4.320 -0.000 0.000 0.278 196 K C -1.156 175.310 176.600 -0.224 0.000 1.000 196 K CA 0.580 56.605 56.287 -0.437 0.000 1.012 196 K CB 0.246 32.097 32.500 -1.081 0.000 0.903 196 K HN 0.442 nan 8.250 nan 0.000 0.485 197 Y N 0.971 121.000 120.300 -0.451 0.000 2.592 197 Y HA 0.547 5.096 4.550 -0.000 0.000 0.334 197 Y C -1.610 173.984 175.900 -0.510 0.000 1.136 197 Y CA -1.537 56.407 58.100 -0.260 0.000 1.042 197 Y CB 0.825 39.303 38.460 0.030 0.000 1.325 197 Y HN 0.302 nan 8.280 nan 0.000 0.457 198 F N 2.527 122.526 119.950 0.082 0.000 2.443 198 F HA 0.523 5.049 4.527 -0.000 0.000 0.369 198 F C 0.527 176.401 175.800 0.124 0.000 1.090 198 F CA -0.700 57.304 58.000 0.006 0.000 1.129 198 F CB 1.309 40.294 39.000 -0.025 0.000 1.367 198 F HN 0.721 nan 8.300 nan 0.000 0.465 199 S N 2.269 118.149 115.700 0.301 0.000 2.606 199 S HA 0.135 4.605 4.470 -0.000 0.000 0.257 199 S C 1.498 176.193 174.600 0.158 0.000 1.327 199 S CA -0.724 57.615 58.200 0.231 0.000 0.984 199 S CB 0.715 64.049 63.200 0.223 0.000 0.941 199 S HN 0.495 nan 8.310 nan 0.000 0.576 200 M N 1.366 121.027 119.600 0.102 0.000 2.346 200 M HA -0.072 4.408 4.480 -0.000 0.000 0.263 200 M C 2.404 178.747 176.300 0.073 0.000 1.064 200 M CA 1.950 57.297 55.300 0.077 0.000 1.083 200 M CB -2.338 30.293 32.600 0.051 0.000 1.399 200 M HN 1.028 nan 8.290 nan 0.000 0.435 201 T N -2.168 112.432 114.554 0.076 0.000 2.821 201 T HA -0.109 4.240 4.350 -0.000 0.000 0.267 201 T C 1.641 176.383 174.700 0.070 0.000 1.046 201 T CA 1.339 63.477 62.100 0.062 0.000 1.139 201 T CB -0.138 68.764 68.868 0.058 0.000 0.871 201 T HN 0.227 nan 8.240 nan 0.000 0.454 202 E N 0.957 121.218 120.200 0.102 0.000 2.107 202 E HA 0.055 4.405 4.350 -0.000 0.000 0.191 202 E C 2.378 179.044 176.600 0.110 0.000 0.982 202 E CA 0.672 57.148 56.400 0.127 0.000 0.809 202 E CB -0.615 29.221 29.700 0.226 0.000 0.756 202 E HN 0.391 nan 8.360 nan 0.000 0.459 203 V N 1.737 121.709 119.914 0.097 0.000 2.407 203 V HA -0.250 3.870 4.120 -0.000 0.000 0.248 203 V C 1.446 177.550 176.094 0.017 0.000 1.055 203 V CA 1.908 64.228 62.300 0.032 0.000 1.049 203 V CB -0.488 31.357 31.823 0.036 0.000 0.662 203 V HN 0.222 nan 8.190 nan 0.000 0.455 204 D N 0.075 120.494 120.400 0.032 0.000 2.097 204 D HA -0.179 4.461 4.640 -0.000 0.000 0.195 204 D C 2.144 178.452 176.300 0.014 0.000 0.989 204 D CA 1.542 55.554 54.000 0.021 0.000 0.827 204 D CB -0.224 40.592 40.800 0.027 0.000 0.966 204 D HN 0.441 nan 8.370 nan 0.000 0.456 205 K N 0.644 121.058 120.400 0.023 0.000 1.985 205 K HA -0.103 4.217 4.320 -0.000 0.000 0.210 205 K C 2.235 178.841 176.600 0.010 0.000 1.047 205 K CA 0.941 57.239 56.287 0.020 0.000 0.932 205 K CB -0.133 32.386 32.500 0.030 0.000 0.716 205 K HN 0.114 nan 8.250 nan 0.000 0.439 206 L N -0.314 120.915 121.223 0.010 0.000 2.127 206 L HA 0.149 4.488 4.340 -0.000 0.000 0.203 206 L C 0.889 177.734 176.870 -0.042 0.000 1.080 206 L CA 0.478 55.310 54.840 -0.012 0.000 0.768 206 L CB -0.478 41.570 42.059 -0.017 0.000 0.924 206 L HN 0.565 nan 8.230 nan 0.000 0.444 207 G N 0.247 109.017 108.800 -0.051 0.000 3.055 207 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.686 207 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.686 207 G C 0.068 174.900 174.900 -0.113 0.000 1.087 207 G CA -0.295 44.759 45.100 -0.076 0.000 0.779 207 G HN 0.036 nan 8.290 nan 0.000 0.599 208 I N 2.446 122.943 120.570 -0.121 0.000 2.381 208 I HA -0.093 4.077 4.170 -0.000 0.000 0.255 208 I C 2.508 178.564 176.117 -0.102 0.000 1.140 208 I CA 3.283 64.517 61.300 -0.109 0.000 1.404 208 I CB -0.464 37.500 38.000 -0.061 0.000 1.075 208 I HN 0.937 nan 8.210 nan 0.000 0.433 209 G N -0.214 108.455 108.800 -0.218 0.000 2.453 209 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.215 209 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.215 209 G C 1.720 176.614 174.900 -0.009 0.000 1.201 209 G CA 1.020 46.038 45.100 -0.136 0.000 0.784 209 G HN 0.334 nan 8.290 nan 0.000 0.545 210 K N 0.314 120.674 120.400 -0.066 0.000 2.148 210 K HA 0.062 4.382 4.320 -0.000 0.000 0.204 210 K C 2.503 179.001 176.600 -0.170 0.000 1.050 210 K CA 0.877 57.125 56.287 -0.066 0.000 0.942 210 K CB -0.628 31.843 32.500 -0.048 0.000 0.724 210 K HN 0.179 nan 8.250 nan 0.000 0.446 211 V N 0.813 120.559 119.914 -0.279 0.000 2.255 211 V HA -0.304 3.816 4.120 -0.000 0.000 0.247 211 V C 2.339 178.046 176.094 -0.645 0.000 1.051 211 V CA 1.933 63.837 62.300 -0.659 0.000 1.018 211 V CB -0.465 31.013 31.823 -0.576 0.000 0.641 211 V HN 0.346 nan 8.190 nan 0.000 0.445 212 M N -0.707 118.686 119.600 -0.346 0.000 2.213 212 M HA -0.157 4.323 4.480 -0.000 0.000 0.263 212 M C 2.096 178.187 176.300 -0.349 0.000 1.062 212 M CA 1.419 56.474 55.300 -0.408 0.000 1.105 212 M CB -1.282 31.204 32.600 -0.190 0.000 1.385 212 M HN 0.499 nan 8.290 nan 0.000 0.417 213 E N 0.329 120.466 120.200 -0.104 0.000 2.051 213 E HA -0.198 4.152 4.350 -0.000 0.000 0.192 213 E C 1.859 178.483 176.600 0.040 0.000 0.991 213 E CA 1.324 57.750 56.400 0.043 0.000 0.799 213 E CB 0.129 29.856 29.700 0.045 0.000 0.748 213 E HN 0.537 nan 8.360 nan 0.000 0.449 214 E N -0.615 119.568 120.200 -0.029 0.000 2.106 214 E HA -0.154 4.196 4.350 -0.000 0.000 0.192 214 E C 2.220 178.927 176.600 0.178 0.000 0.984 214 E CA 1.514 57.977 56.400 0.106 0.000 0.806 214 E CB -0.065 29.762 29.700 0.212 0.000 0.750 214 E HN 0.380 nan 8.360 nan 0.000 0.458 215 T N -0.889 113.672 114.554 0.013 0.000 2.867 215 T HA -0.123 4.227 4.350 -0.000 0.000 0.268 215 T C 1.607 176.383 174.700 0.126 0.000 1.057 215 T CA 0.779 62.935 62.100 0.095 0.000 1.136 215 T CB -0.257 68.545 68.868 -0.111 0.000 0.874 215 T HN -0.027 nan 8.240 nan 0.000 0.466 216 F N 2.602 122.621 119.950 0.116 0.000 2.234 216 F HA 0.145 4.672 4.527 -0.000 0.000 0.296 216 F C 3.034 178.889 175.800 0.091 0.000 1.089 216 F CA 0.566 58.617 58.000 0.085 0.000 1.343 216 F CB -0.883 38.139 39.000 0.037 0.000 1.040 216 F HN 0.381 nan 8.300 nan 0.000 0.498 217 S N -1.194 114.678 115.700 0.286 0.000 2.428 217 S HA -0.216 4.254 4.470 -0.000 0.000 0.230 217 S C 1.957 176.668 174.600 0.186 0.000 1.014 217 S CA 0.705 59.021 58.200 0.193 0.000 0.957 217 S CB -1.205 62.090 63.200 0.159 0.000 0.784 217 S HN 0.461 nan 8.310 nan 0.000 0.499 218 Y N 2.119 122.486 120.300 0.111 0.000 2.176 218 Y HA 0.215 4.764 4.550 -0.000 0.000 0.291 218 Y C 1.929 177.874 175.900 0.075 0.000 1.122 218 Y CA 1.235 59.383 58.100 0.080 0.000 1.128 218 Y CB -0.290 38.219 38.460 0.082 0.000 1.005 218 Y HN 0.175 nan 8.280 nan 0.000 0.509 219 L N -0.481 120.873 121.223 0.219 0.000 2.209 219 L HA -0.047 4.293 4.340 -0.000 0.000 0.207 219 L C 1.381 178.285 176.870 0.056 0.000 1.094 219 L CA 0.737 55.644 54.840 0.112 0.000 0.790 219 L CB -0.104 42.102 42.059 0.246 0.000 0.932 219 L HN 0.231 nan 8.230 nan 0.000 0.447 220 L N -1.201 120.083 121.223 0.102 0.000 2.857 220 L HA 0.262 4.602 4.340 -0.000 0.000 0.249 220 L C 2.131 179.014 176.870 0.021 0.000 1.172 220 L CA -0.083 54.786 54.840 0.048 0.000 0.980 220 L CB 0.001 42.088 42.059 0.047 0.000 1.299 220 L HN 0.107 nan 8.230 nan 0.000 0.535 221 G N 0.944 109.754 108.800 0.016 0.000 2.480 221 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.216 221 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.216 221 G C 1.725 176.615 174.900 -0.017 0.000 1.200 221 G CA 0.633 45.736 45.100 0.005 0.000 0.782 221 G HN 0.268 nan 8.290 nan 0.000 0.554 222 R N -0.186 120.291 120.500 -0.039 0.000 2.046 222 R HA 0.159 4.499 4.340 -0.000 0.000 0.223 222 R C 0.501 176.782 176.300 -0.032 0.000 1.179 222 R CA 0.687 56.764 56.100 -0.037 0.000 0.952 222 R CB -0.150 30.120 30.300 -0.051 0.000 0.843 222 R HN 0.157 nan 8.270 nan 0.000 0.439 223 K N 1.371 121.749 120.400 -0.036 0.000 2.166 223 K HA 0.295 4.615 4.320 -0.000 0.000 0.245 223 K C -0.642 175.940 176.600 -0.031 0.000 0.967 223 K CA -0.864 55.404 56.287 -0.032 0.000 0.863 223 K CB 1.526 34.006 32.500 -0.033 0.000 1.107 223 K HN -0.257 nan 8.250 nan 0.000 0.436 224 K N 2.805 123.183 120.400 -0.035 0.000 2.300 224 K HA 0.149 4.469 4.320 -0.000 0.000 0.264 224 K C -0.093 176.479 176.600 -0.046 0.000 1.083 224 K CA -0.436 55.826 56.287 -0.043 0.000 0.958 224 K CB 0.509 32.978 32.500 -0.052 0.000 1.318 224 K HN 0.476 nan 8.250 nan 0.000 0.448 225 R N 1.900 122.377 120.500 -0.039 0.000 2.797 225 R HA 0.636 4.976 4.340 -0.000 0.000 0.251 225 R C -2.577 173.693 176.300 -0.049 0.000 1.107 225 R CA -2.320 53.750 56.100 -0.051 0.000 1.084 225 R CB -0.417 29.860 30.300 -0.039 0.000 1.205 225 R HN 0.099 nan 8.270 nan 0.000 0.515 226 P HA 0.225 nan 4.420 nan 0.000 0.271 226 P C -0.555 176.772 177.300 0.046 0.000 1.218 226 P CA 0.027 63.103 63.100 -0.040 0.000 0.780 226 P CB 0.469 32.092 31.700 -0.128 0.000 0.901 227 I N 2.206 122.845 120.570 0.115 0.000 2.377 227 I HA 0.252 4.422 4.170 -0.000 0.000 0.293 227 I C 0.203 176.472 176.117 0.252 0.000 0.987 227 I CA -0.525 60.872 61.300 0.161 0.000 1.185 227 I CB 1.121 39.202 38.000 0.135 0.000 1.341 227 I HN 0.410 nan 8.210 nan 0.000 0.455 228 H N 6.594 125.780 119.070 0.193 0.000 2.691 228 H HA 0.400 4.956 4.556 -0.000 0.000 0.281 228 H C -1.117 174.315 175.328 0.174 0.000 1.121 228 H CA -0.746 55.453 56.048 0.252 0.000 1.254 228 H CB 0.987 30.909 29.762 0.265 0.000 1.390 228 H HN 0.444 nan 8.280 nan 0.000 0.491 229 L N 4.463 125.635 121.223 -0.084 0.000 2.283 229 L HA 0.332 4.672 4.340 -0.000 0.000 0.287 229 L C -0.434 176.400 176.870 -0.061 0.000 1.073 229 L CA 0.246 55.083 54.840 -0.005 0.000 0.822 229 L CB 0.918 42.977 42.059 0.001 0.000 1.186 229 L HN 0.513 nan 8.230 nan 0.000 0.436 230 S N 5.535 121.253 115.700 0.030 0.000 2.474 230 S HA 0.403 4.873 4.470 -0.000 0.000 0.320 230 S C -0.783 173.726 174.600 -0.152 0.000 1.067 230 S CA -0.460 57.711 58.200 -0.049 0.000 1.127 230 S CB -0.248 62.814 63.200 -0.230 0.000 0.971 230 S HN 0.451 nan 8.310 nan 0.000 0.472 231 F N 4.588 124.435 119.950 -0.172 0.000 2.371 231 F HA 0.350 4.876 4.527 -0.000 0.000 0.363 231 F C 0.156 175.807 175.800 -0.249 0.000 1.122 231 F CA -1.447 56.452 58.000 -0.168 0.000 1.129 231 F CB 0.763 39.695 39.000 -0.113 0.000 1.173 231 F HN 0.411 nan 8.300 nan 0.000 0.489 232 D N 5.217 125.566 120.400 -0.085 0.000 2.347 232 D HA 0.035 4.675 4.640 -0.000 0.000 0.235 232 D C 1.053 177.493 176.300 0.232 0.000 1.149 232 D CA 0.062 53.995 54.000 -0.111 0.000 0.850 232 D CB 1.525 42.227 40.800 -0.163 0.000 1.061 232 D HN 0.436 nan 8.370 nan 0.000 0.487 233 V N 3.666 123.725 119.914 0.242 0.000 2.909 233 V HA -0.243 3.877 4.120 -0.000 0.000 0.265 233 V C 1.300 177.540 176.094 0.244 0.000 1.128 233 V CA 2.215 64.669 62.300 0.257 0.000 1.149 233 V CB -0.474 31.410 31.823 0.102 0.000 0.725 233 V HN 0.646 nan 8.190 nan 0.000 0.511 234 D N -1.185 119.333 120.400 0.197 0.000 2.358 234 D HA 0.122 4.762 4.640 -0.000 0.000 0.224 234 D C 1.692 178.083 176.300 0.153 0.000 1.123 234 D CA 0.734 54.841 54.000 0.179 0.000 0.833 234 D CB 0.036 40.957 40.800 0.202 0.000 0.946 234 D HN 0.303 nan 8.370 nan 0.000 0.505 235 G N 0.090 108.991 108.800 0.168 0.000 2.623 235 G HA2 0.139 4.099 3.960 -0.000 0.000 0.214 235 G HA3 0.139 4.099 3.960 -0.000 0.000 0.214 235 G C 0.747 175.736 174.900 0.148 0.000 1.138 235 G CA -0.001 45.151 45.100 0.087 0.000 0.794 235 G HN 0.270 nan 8.290 nan 0.000 0.535 236 L N -0.165 121.202 121.223 0.240 0.000 2.400 236 L HA 0.387 4.727 4.340 -0.000 0.000 0.264 236 L C -0.317 176.706 176.870 0.255 0.000 1.061 236 L CA -1.018 53.993 54.840 0.286 0.000 0.799 236 L CB 1.137 43.413 42.059 0.362 0.000 1.240 236 L HN -0.056 nan 8.230 nan 0.000 0.461 237 D N 0.282 120.875 120.400 0.322 0.000 2.382 237 D HA 0.089 4.729 4.640 -0.000 0.000 0.245 237 D C -1.728 174.588 176.300 0.026 0.000 1.120 237 D CA -1.104 52.978 54.000 0.137 0.000 0.890 237 D CB 1.330 42.176 40.800 0.077 0.000 1.201 237 D HN 0.177 nan 8.370 nan 0.000 0.433 238 P HA -0.186 nan 4.420 nan 0.000 0.219 238 P C 1.009 178.236 177.300 -0.122 0.000 1.144 238 P CA 0.656 63.736 63.100 -0.033 0.000 0.806 238 P CB 0.210 31.893 31.700 -0.028 0.000 0.771 239 V N -2.486 117.239 119.914 -0.314 0.000 2.970 239 V HA -0.153 3.967 4.120 -0.000 0.000 0.260 239 V C 1.494 177.259 176.094 -0.548 0.000 1.100 239 V CA 1.602 63.604 62.300 -0.496 0.000 1.122 239 V CB -1.069 30.302 31.823 -0.753 0.000 0.721 239 V HN 0.056 nan 8.190 nan 0.000 0.483 240 F N -0.170 119.818 119.950 0.064 0.000 2.592 240 F HA 0.159 4.686 4.527 -0.000 0.000 0.280 240 F C 1.506 177.355 175.800 0.082 0.000 1.083 240 F CA 0.672 58.724 58.000 0.087 0.000 1.365 240 F CB -0.255 38.841 39.000 0.159 0.000 1.100 240 F HN 0.139 nan 8.300 nan 0.000 0.633 241 T N -1.531 113.151 114.554 0.213 0.000 3.630 241 T HA 0.257 4.607 4.350 -0.000 0.000 0.238 241 T C -1.988 172.765 174.700 0.089 0.000 1.195 241 T CA -1.523 60.666 62.100 0.149 0.000 1.433 241 T CB 0.743 69.715 68.868 0.173 0.000 0.940 241 T HN -0.126 nan 8.240 nan 0.000 0.641 242 P HA -0.047 nan 4.420 nan 0.000 0.215 242 P C 0.872 178.195 177.300 0.037 0.000 1.153 242 P CA 0.797 63.914 63.100 0.028 0.000 0.853 242 P CB -0.153 31.550 31.700 0.005 0.000 0.788 243 A N 1.049 123.892 122.820 0.039 0.000 2.993 243 A HA 0.350 4.670 4.320 -0.000 0.000 0.281 243 A C 0.336 177.947 177.584 0.045 0.000 1.847 243 A CA 0.405 52.463 52.037 0.036 0.000 1.470 243 A CB -1.508 17.511 19.000 0.032 0.000 1.028 243 A HN 0.387 nan 8.150 nan 0.000 0.604 244 T N -2.705 111.878 114.554 0.048 0.000 2.853 244 T HA 0.548 4.897 4.350 -0.000 0.000 0.311 244 T C 1.062 175.794 174.700 0.052 0.000 1.307 244 T CA -0.079 62.054 62.100 0.056 0.000 1.019 244 T CB 1.311 70.226 68.868 0.079 0.000 1.264 244 T HN 0.510 nan 8.240 nan 0.000 0.497 245 G N 0.461 109.290 108.800 0.048 0.000 2.408 245 G HA2 0.149 4.109 3.960 -0.000 0.000 0.217 245 G HA3 0.149 4.109 3.960 -0.000 0.000 0.217 245 G C 0.519 175.446 174.900 0.046 0.000 1.150 245 G CA 0.651 45.773 45.100 0.037 0.000 0.776 245 G HN 0.840 nan 8.290 nan 0.000 0.542 246 T N 2.597 117.196 114.554 0.075 0.000 3.466 246 T HA 0.368 4.718 4.350 -0.000 0.000 0.297 246 T C -2.735 172.074 174.700 0.182 0.000 1.640 246 T CA -0.931 61.237 62.100 0.113 0.000 1.631 246 T CB 2.077 70.982 68.868 0.062 0.000 0.928 246 T HN 0.094 nan 8.240 nan 0.000 0.688 247 P HA 0.387 nan 4.420 nan 0.000 0.271 247 P C -0.778 176.571 177.300 0.081 0.000 1.218 247 P CA -0.262 62.895 63.100 0.095 0.000 0.780 247 P CB 1.254 32.989 31.700 0.058 0.000 0.901 248 V N 2.906 122.851 119.914 0.051 0.000 2.733 248 V HA 0.188 4.308 4.120 -0.000 0.000 0.306 248 V C 0.628 176.725 176.094 0.006 0.000 1.084 248 V CA -1.028 61.282 62.300 0.017 0.000 0.905 248 V CB 1.901 33.704 31.823 -0.034 0.000 1.010 248 V HN 0.535 nan 8.190 nan 0.000 0.424 249 V N 1.437 121.351 119.914 0.001 0.000 3.051 249 V HA 0.791 4.911 4.120 -0.000 0.000 0.306 249 V C 1.158 177.254 176.094 0.004 0.000 1.083 249 V CA 0.656 62.954 62.300 -0.002 0.000 1.104 249 V CB 0.683 32.502 31.823 -0.008 0.000 1.027 249 V HN 2.122 nan 8.190 nan 0.000 0.483 250 G N 1.615 110.423 108.800 0.013 0.000 2.212 250 G HA2 -0.001 3.959 3.960 -0.000 0.000 0.255 250 G HA3 -0.001 3.959 3.960 -0.000 0.000 0.255 250 G C 0.413 175.341 174.900 0.047 0.000 1.062 250 G CA 0.226 45.342 45.100 0.028 0.000 0.815 250 G HN 1.771 nan 8.290 nan 0.000 0.497 251 G N -1.257 107.585 108.800 0.071 0.000 2.531 251 G HA2 0.669 4.629 3.960 -0.000 0.000 0.281 251 G HA3 0.669 4.629 3.960 -0.000 0.000 0.281 251 G C 0.502 175.490 174.900 0.147 0.000 1.382 251 G CA -1.079 44.080 45.100 0.098 0.000 1.045 251 G HN 0.639 nan 8.290 nan 0.000 0.533 252 L N 0.733 122.049 121.223 0.155 0.000 2.461 252 L HA 0.243 4.583 4.340 -0.000 0.000 0.272 252 L C 1.301 178.310 176.870 0.232 0.000 1.197 252 L CA -0.385 54.547 54.840 0.154 0.000 0.836 252 L CB 1.102 43.238 42.059 0.127 0.000 1.105 252 L HN 0.641 nan 8.230 nan 0.000 0.477 253 S N 1.473 117.261 115.700 0.147 0.000 2.632 253 S HA 0.055 4.525 4.470 -0.000 0.000 0.267 253 S C 0.853 175.245 174.600 -0.347 0.000 1.276 253 S CA -0.474 57.745 58.200 0.032 0.000 0.998 253 S CB 0.621 63.844 63.200 0.038 0.000 0.953 253 S HN 0.576 nan 8.310 nan 0.000 0.547 254 Y N 1.861 121.402 120.300 -1.266 0.000 2.151 254 Y HA -0.178 4.372 4.550 -0.000 0.000 0.284 254 Y C 2.476 178.165 175.900 -0.352 0.000 1.166 254 Y CA 2.002 59.592 58.100 -0.849 0.000 1.163 254 Y CB -0.256 37.607 38.460 -0.995 0.000 0.974 254 Y HN 0.716 nan 8.280 nan 0.000 0.511 255 R N 0.082 120.457 120.500 -0.208 0.000 2.066 255 R HA -0.151 4.189 4.340 -0.000 0.000 0.232 255 R C 2.218 178.472 176.300 -0.077 0.000 1.131 255 R CA 1.883 57.916 56.100 -0.112 0.000 0.955 255 R CB -0.328 29.957 30.300 -0.025 0.000 0.851 255 R HN 0.464 nan 8.270 nan 0.000 0.432 256 E N -0.369 119.803 120.200 -0.048 0.000 2.150 256 E HA -0.113 4.237 4.350 -0.000 0.000 0.193 256 E C 2.046 178.683 176.600 0.061 0.000 0.985 256 E CA 0.950 57.371 56.400 0.035 0.000 0.814 256 E CB -0.126 29.590 29.700 0.028 0.000 0.752 256 E HN 0.489 nan 8.360 nan 0.000 0.466 257 G N 1.460 110.256 108.800 -0.008 0.000 2.480 257 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.216 257 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.216 257 G C 1.560 176.442 174.900 -0.030 0.000 1.200 257 G CA 0.539 45.675 45.100 0.061 0.000 0.782 257 G HN 0.097 nan 8.290 nan 0.000 0.554 258 L N -1.025 120.075 121.223 -0.204 0.000 2.083 258 L HA -0.068 4.272 4.340 -0.000 0.000 0.209 258 L C 2.603 179.438 176.870 -0.058 0.000 1.083 258 L CA 1.108 55.831 54.840 -0.194 0.000 0.752 258 L CB -0.428 41.453 42.059 -0.297 0.000 0.899 258 L HN 0.303 nan 8.230 nan 0.000 0.433 259 Y N 0.672 120.919 120.300 -0.090 0.000 2.224 259 Y HA -0.249 4.301 4.550 -0.000 0.000 0.289 259 Y C 2.342 178.239 175.900 -0.005 0.000 1.146 259 Y CA 1.351 59.428 58.100 -0.039 0.000 1.182 259 Y CB -0.149 38.287 38.460 -0.041 0.000 0.983 259 Y HN 0.021 nan 8.280 nan 0.000 0.524 260 I N -0.328 120.244 120.570 0.003 0.000 2.163 260 I HA -0.374 3.796 4.170 -0.000 0.000 0.243 260 I C 2.458 178.548 176.117 -0.045 0.000 1.085 260 I CA 2.175 63.457 61.300 -0.030 0.000 1.347 260 I CB -0.699 37.347 38.000 0.077 0.000 1.044 260 I HN 0.365 nan 8.210 nan 0.000 0.408 261 T N -2.175 112.366 114.554 -0.021 0.000 2.915 261 T HA -0.111 4.239 4.350 -0.000 0.000 0.269 261 T C 1.533 176.206 174.700 -0.045 0.000 1.071 261 T CA 1.012 63.089 62.100 -0.037 0.000 1.132 261 T CB -0.382 68.430 68.868 -0.094 0.000 0.878 261 T HN 0.427 nan 8.240 nan 0.000 0.479 262 E N 0.659 120.804 120.200 -0.090 0.000 2.216 262 E HA -0.041 4.309 4.350 -0.000 0.000 0.192 262 E C 2.319 178.917 176.600 -0.004 0.000 0.988 262 E CA 0.550 56.923 56.400 -0.044 0.000 0.834 262 E CB 0.063 29.710 29.700 -0.088 0.000 0.772 262 E HN 0.487 nan 8.360 nan 0.000 0.479 263 E N 0.919 121.052 120.200 -0.112 0.000 2.033 263 E HA -0.072 4.278 4.350 -0.000 0.000 0.189 263 E C 2.197 178.865 176.600 0.114 0.000 0.979 263 E CA 0.565 56.956 56.400 -0.016 0.000 0.802 263 E CB -0.127 29.563 29.700 -0.017 0.000 0.763 263 E HN 0.283 nan 8.360 nan 0.000 0.449 264 I N 0.907 121.605 120.570 0.214 0.000 2.335 264 I HA -0.305 3.865 4.170 -0.000 0.000 0.251 264 I C 2.483 178.621 176.117 0.034 0.000 1.129 264 I CA 1.145 62.561 61.300 0.194 0.000 1.402 264 I CB -0.324 37.777 38.000 0.168 0.000 1.069 264 I HN 0.108 nan 8.210 nan 0.000 0.424 265 Y N 2.119 122.383 120.300 -0.061 0.000 2.163 265 Y HA -0.244 4.306 4.550 -0.000 0.000 0.288 265 Y C 2.384 178.255 175.900 -0.049 0.000 1.136 265 Y CA 1.596 59.662 58.100 -0.058 0.000 1.147 265 Y CB -0.286 38.145 38.460 -0.049 0.000 0.987 265 Y HN -0.043 nan 8.280 nan 0.000 0.509 266 K N -0.437 119.833 120.400 -0.216 0.000 2.209 266 K HA -0.153 4.167 4.320 -0.000 0.000 0.204 266 K C 2.077 178.476 176.600 -0.335 0.000 1.048 266 K CA 1.739 57.843 56.287 -0.304 0.000 0.940 266 K CB -0.428 32.004 32.500 -0.113 0.000 0.729 266 K HN 0.565 nan 8.250 nan 0.000 0.451 267 T N -1.969 112.374 114.554 -0.351 0.000 2.977 267 T HA -0.050 4.300 4.350 -0.000 0.000 0.271 267 T C 1.567 176.103 174.700 -0.273 0.000 1.105 267 T CA 0.970 62.839 62.100 -0.385 0.000 1.116 267 T CB -0.479 68.077 68.868 -0.520 0.000 0.878 267 T HN 0.384 nan 8.240 nan 0.000 0.509 268 G N 1.086 109.716 108.800 -0.283 0.000 2.180 268 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.263 268 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.263 268 G C 0.551 175.385 174.900 -0.109 0.000 0.989 268 G CA 0.680 45.654 45.100 -0.210 0.000 0.692 268 G HN 0.627 nan 8.290 nan 0.000 0.526 269 L N -0.744 120.416 121.223 -0.104 0.000 2.808 269 L HA 0.422 4.762 4.340 -0.000 0.000 0.246 269 L C 1.111 177.991 176.870 0.015 0.000 1.153 269 L CA -0.671 54.141 54.840 -0.047 0.000 0.956 269 L CB 0.388 42.406 42.059 -0.068 0.000 1.270 269 L HN 0.236 nan 8.230 nan 0.000 0.528 270 L N -0.295 120.941 121.223 0.021 0.000 2.534 270 L HA 0.000 4.340 4.340 -0.000 0.000 0.271 270 L C 1.116 178.053 176.870 0.111 0.000 1.178 270 L CA 0.869 55.738 54.840 0.048 0.000 0.907 270 L CB 1.124 43.169 42.059 -0.024 0.000 1.164 270 L HN -0.012 nan 8.230 nan 0.000 0.482 271 S N 2.624 118.425 115.700 0.168 0.000 2.599 271 S HA 0.478 4.948 4.470 -0.000 0.000 0.236 271 S C 0.456 175.096 174.600 0.066 0.000 1.077 271 S CA 0.331 58.667 58.200 0.228 0.000 0.906 271 S CB 0.115 63.599 63.200 0.473 0.000 0.804 271 S HN 0.854 nan 8.310 nan 0.000 0.497 272 G N 1.024 109.871 108.800 0.079 0.000 2.682 272 G HA2 0.632 4.592 3.960 -0.000 0.000 0.300 272 G HA3 0.632 4.592 3.960 -0.000 0.000 0.300 272 G C -2.036 172.685 174.900 -0.298 0.000 1.391 272 G CA -0.455 44.555 45.100 -0.149 0.000 0.990 272 G HN 0.347 nan 8.290 nan 0.000 0.501 273 L N 1.231 122.322 121.223 -0.220 0.000 2.409 273 L HA 0.647 4.987 4.340 -0.000 0.000 0.262 273 L C -1.520 175.290 176.870 -0.100 0.000 0.992 273 L CA -0.947 53.773 54.840 -0.199 0.000 0.817 273 L CB 2.582 44.578 42.059 -0.105 0.000 1.350 273 L HN 0.406 nan 8.230 nan 0.000 0.411 274 D N 4.872 125.238 120.400 -0.057 0.000 2.646 274 D HA 0.464 5.104 4.640 -0.000 0.000 0.245 274 D C -0.740 175.580 176.300 0.033 0.000 1.099 274 D CA -0.199 53.824 54.000 0.039 0.000 0.849 274 D CB 3.042 43.913 40.800 0.117 0.000 1.448 274 D HN 0.208 nan 8.370 nan 0.000 0.489 275 I N 3.251 123.834 120.570 0.023 0.000 2.495 275 I HA 0.243 4.413 4.170 -0.000 0.000 0.277 275 I C -0.170 175.942 176.117 -0.008 0.000 1.045 275 I CA -0.411 60.886 61.300 -0.006 0.000 1.135 275 I CB 0.590 38.572 38.000 -0.031 0.000 1.241 275 I HN 0.175 nan 8.210 nan 0.000 0.469 276 M N 4.094 123.660 119.600 -0.058 0.000 2.811 276 M HA 0.496 4.976 4.480 -0.000 0.000 0.303 276 M C 0.825 177.086 176.300 -0.065 0.000 1.227 276 M CA -0.456 54.794 55.300 -0.083 0.000 0.874 276 M CB 0.870 33.331 32.600 -0.231 0.000 1.681 276 M HN 0.269 nan 8.290 nan 0.000 0.500 277 E N -1.097 119.088 120.200 -0.025 0.000 3.370 277 E HA -0.120 4.230 4.350 -0.000 0.000 0.291 277 E C -0.767 175.852 176.600 0.031 0.000 0.916 277 E CA 0.382 56.789 56.400 0.012 0.000 0.981 277 E CB -2.328 27.378 29.700 0.010 0.000 1.498 277 E HN 0.510 nan 8.360 nan 0.000 0.452 278 V N 2.178 122.109 119.914 0.028 0.000 2.397 278 V HA 0.135 4.255 4.120 -0.000 0.000 0.262 278 V C 0.707 176.822 176.094 0.034 0.000 1.047 278 V CA -0.195 62.124 62.300 0.032 0.000 1.003 278 V CB 0.817 32.654 31.823 0.024 0.000 1.037 278 V HN 0.120 nan 8.190 nan 0.000 0.480 279 N N 7.453 126.173 118.700 0.034 0.000 2.511 279 N HA 0.376 5.116 4.740 -0.000 0.000 0.249 279 N C -2.077 173.449 175.510 0.026 0.000 0.971 279 N CA -2.070 50.998 53.050 0.029 0.000 0.938 279 N CB 2.562 41.066 38.487 0.028 0.000 1.131 279 N HN 0.179 nan 8.380 nan 0.000 0.505 280 P HA -0.014 nan 4.420 nan 0.000 0.229 280 P C 0.917 178.226 177.300 0.017 0.000 1.160 280 P CA 1.068 64.180 63.100 0.020 0.000 0.777 280 P CB 0.209 31.920 31.700 0.019 0.000 0.814 281 T N -3.863 110.700 114.554 0.015 0.000 3.219 281 T HA 0.132 4.482 4.350 -0.000 0.000 0.249 281 T C 1.024 175.731 174.700 0.012 0.000 1.099 281 T CA 0.358 62.465 62.100 0.012 0.000 0.988 281 T CB -0.936 67.937 68.868 0.009 0.000 0.999 281 T HN 0.046 nan 8.240 nan 0.000 0.550 282 L N 0.249 121.481 121.223 0.015 0.000 2.858 282 L HA 0.440 4.780 4.340 -0.000 0.000 0.251 282 L C 1.372 178.250 176.870 0.015 0.000 1.149 282 L CA -0.596 54.254 54.840 0.015 0.000 0.955 282 L CB 0.225 42.296 42.059 0.020 0.000 1.289 282 L HN 0.350 nan 8.230 nan 0.000 0.542 283 G N 0.262 109.070 108.800 0.014 0.000 2.372 283 G HA2 0.117 4.077 3.960 -0.000 0.000 0.286 283 G HA3 0.117 4.077 3.960 -0.000 0.000 0.286 283 G C 0.649 175.553 174.900 0.007 0.000 1.153 283 G CA -0.291 44.816 45.100 0.012 0.000 0.985 283 G HN 0.143 nan 8.290 nan 0.000 0.429 284 K N 0.459 120.862 120.400 0.004 0.000 2.362 284 K HA -0.081 4.239 4.320 -0.000 0.000 0.202 284 K C 1.296 177.897 176.600 0.001 0.000 1.045 284 K CA 1.493 57.781 56.287 0.002 0.000 0.936 284 K CB -0.036 32.463 32.500 -0.001 0.000 0.747 284 K HN 0.690 nan 8.250 nan 0.000 0.467 285 T N -5.096 109.459 114.554 0.002 0.000 2.889 285 T HA 0.236 4.586 4.350 -0.000 0.000 0.315 285 T C -2.714 171.988 174.700 0.003 0.000 1.291 285 T CA -1.854 60.247 62.100 0.001 0.000 1.028 285 T CB 2.055 70.922 68.868 -0.002 0.000 1.235 285 T HN -0.344 nan 8.240 nan 0.000 0.491 286 P HA -0.107 nan 4.420 nan 0.000 0.220 286 P C 1.297 178.601 177.300 0.006 0.000 1.144 286 P CA 1.285 64.388 63.100 0.005 0.000 0.800 286 P CB 0.169 31.871 31.700 0.004 0.000 0.772 287 E N 0.609 120.811 120.200 0.003 0.000 2.107 287 E HA -0.190 4.160 4.350 -0.000 0.000 0.191 287 E C 1.695 178.299 176.600 0.006 0.000 0.982 287 E CA 1.424 57.826 56.400 0.003 0.000 0.809 287 E CB -0.954 28.745 29.700 -0.002 0.000 0.756 287 E HN 0.243 nan 8.360 nan 0.000 0.459 288 E N 0.301 120.504 120.200 0.006 0.000 2.072 288 E HA -0.120 4.230 4.350 -0.000 0.000 0.191 288 E C 2.240 178.852 176.600 0.019 0.000 0.985 288 E CA 1.337 57.743 56.400 0.010 0.000 0.801 288 E CB -0.030 29.674 29.700 0.006 0.000 0.750 288 E HN 0.179 nan 8.360 nan 0.000 0.452 289 V N 1.394 121.318 119.914 0.017 0.000 2.307 289 V HA -0.236 3.884 4.120 -0.000 0.000 0.245 289 V C 2.353 178.460 176.094 0.023 0.000 1.045 289 V CA 2.129 64.442 62.300 0.021 0.000 1.024 289 V CB -0.654 31.178 31.823 0.016 0.000 0.651 289 V HN 0.327 nan 8.190 nan 0.000 0.449 290 T N -0.394 114.171 114.554 0.018 0.000 2.652 290 T HA -0.272 4.078 4.350 -0.000 0.000 0.267 290 T C 2.047 176.762 174.700 0.026 0.000 1.039 290 T CA 1.872 63.983 62.100 0.018 0.000 1.153 290 T CB -0.327 68.548 68.868 0.012 0.000 0.863 290 T HN 0.339 nan 8.240 nan 0.000 0.428 291 R N 0.360 120.877 120.500 0.028 0.000 2.096 291 R HA -0.161 4.179 4.340 -0.000 0.000 0.240 291 R C 2.480 178.821 176.300 0.069 0.000 1.139 291 R CA 2.000 58.125 56.100 0.042 0.000 0.952 291 R CB -0.652 29.672 30.300 0.039 0.000 0.854 291 R HN 0.375 nan 8.270 nan 0.000 0.436 292 T N 0.427 115.018 114.554 0.062 0.000 2.643 292 T HA -0.114 4.236 4.350 -0.000 0.000 0.264 292 T C 1.923 176.656 174.700 0.054 0.000 1.045 292 T CA 1.585 63.727 62.100 0.070 0.000 1.155 292 T CB -0.338 68.564 68.868 0.056 0.000 0.863 292 T HN 0.042 nan 8.240 nan 0.000 0.420 293 V N 2.862 122.798 119.914 0.037 0.000 2.282 293 V HA -0.263 3.857 4.120 -0.000 0.000 0.249 293 V C 2.465 178.575 176.094 0.027 0.000 1.057 293 V CA 1.817 64.133 62.300 0.026 0.000 1.032 293 V CB -0.803 31.032 31.823 0.021 0.000 0.645 293 V HN 0.445 nan 8.190 nan 0.000 0.447 294 N N 0.282 119.005 118.700 0.039 0.000 2.043 294 N HA -0.177 4.563 4.740 -0.000 0.000 0.193 294 N C 2.124 177.681 175.510 0.078 0.000 1.037 294 N CA 2.277 55.355 53.050 0.048 0.000 0.851 294 N CB -0.936 37.576 38.487 0.043 0.000 1.027 294 N HN 0.652 nan 8.380 nan 0.000 0.422 295 T N -0.470 114.161 114.554 0.127 0.000 2.867 295 T HA 0.050 4.400 4.350 -0.000 0.000 0.268 295 T C 1.869 176.568 174.700 -0.002 0.000 1.057 295 T CA 1.327 63.544 62.100 0.196 0.000 1.136 295 T CB -0.256 68.827 68.868 0.359 0.000 0.874 295 T HN 0.201 nan 8.240 nan 0.000 0.466 296 A N 0.498 123.302 122.820 -0.026 0.000 2.019 296 A HA 0.121 4.441 4.320 -0.000 0.000 0.219 296 A C 2.560 180.081 177.584 -0.104 0.000 1.164 296 A CA 1.554 53.525 52.037 -0.111 0.000 0.644 296 A CB -0.797 18.166 19.000 -0.062 0.000 0.805 296 A HN 0.472 nan 8.150 nan 0.000 0.449 297 V N -0.444 119.444 119.914 -0.043 0.000 2.346 297 V HA -0.150 3.970 4.120 -0.000 0.000 0.244 297 V C 3.035 179.103 176.094 -0.043 0.000 1.037 297 V CA 1.624 63.906 62.300 -0.029 0.000 1.029 297 V CB -1.078 30.745 31.823 -0.000 0.000 0.663 297 V HN 0.583 nan 8.190 nan 0.000 0.454 298 A N -0.054 122.746 122.820 -0.033 0.000 1.940 298 A HA -0.198 4.122 4.320 -0.000 0.000 0.219 298 A C 2.213 179.712 177.584 -0.140 0.000 1.176 298 A CA 1.882 53.890 52.037 -0.049 0.000 0.631 298 A CB -0.590 18.420 19.000 0.017 0.000 0.814 298 A HN 0.505 nan 8.150 nan 0.000 0.446 299 L N -0.903 120.187 121.223 -0.221 0.000 2.046 299 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 299 L C 2.830 179.554 176.870 -0.244 0.000 1.077 299 L CA 1.823 56.469 54.840 -0.323 0.000 0.747 299 L CB -0.908 40.808 42.059 -0.570 0.000 0.896 299 L HN 0.369 nan 8.230 nan 0.000 0.432 300 T N 0.169 114.621 114.554 -0.169 0.000 2.701 300 T HA -0.135 4.215 4.350 -0.000 0.000 0.263 300 T C 1.987 176.684 174.700 -0.006 0.000 1.040 300 T CA 1.129 63.183 62.100 -0.077 0.000 1.147 300 T CB -0.297 68.578 68.868 0.011 0.000 0.865 300 T HN 0.162 nan 8.240 nan 0.000 0.426 301 L N 1.022 122.249 121.223 0.007 0.000 2.043 301 L HA -0.176 4.164 4.340 -0.000 0.000 0.212 301 L C 2.901 179.747 176.870 -0.039 0.000 1.075 301 L CA 1.366 56.227 54.840 0.034 0.000 0.752 301 L CB -0.735 41.328 42.059 0.006 0.000 0.891 301 L HN 0.311 nan 8.230 nan 0.000 0.432 302 S N -0.238 115.395 115.700 -0.111 0.000 2.353 302 S HA -0.254 4.216 4.470 -0.000 0.000 0.222 302 S C 2.198 176.671 174.600 -0.211 0.000 1.035 302 S CA 1.427 59.530 58.200 -0.163 0.000 1.025 302 S CB -0.234 62.868 63.200 -0.162 0.000 0.902 302 S HN 0.441 nan 8.310 nan 0.000 0.440 303 A N 0.586 123.255 122.820 -0.252 0.000 1.940 303 A HA -0.092 4.228 4.320 -0.000 0.000 0.221 303 A C 1.492 178.835 177.584 -0.402 0.000 1.190 303 A CA 1.794 53.608 52.037 -0.371 0.000 0.647 303 A CB -1.056 17.569 19.000 -0.626 0.000 0.821 303 A HN 0.637 nan 8.150 nan 0.000 0.457 304 F N -0.507 119.393 119.950 -0.082 0.000 2.757 304 F HA 0.422 4.949 4.527 -0.000 0.000 0.292 304 F C 1.728 177.485 175.800 -0.072 0.000 1.204 304 F CA 0.439 58.413 58.000 -0.043 0.000 1.417 304 F CB -0.139 38.693 39.000 -0.279 0.000 1.001 304 F HN 0.402 nan 8.300 nan 0.000 0.508 305 G N -0.881 107.445 108.800 -0.791 0.000 2.307 305 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.210 305 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.210 305 G C 0.604 175.115 174.900 -0.648 0.000 1.005 305 G CA -0.193 44.052 45.100 -1.424 0.000 0.634 305 G HN 0.213 nan 8.290 nan 0.000 0.496 306 T N 2.661 117.028 114.554 -0.313 0.000 2.871 306 T HA 0.422 4.772 4.350 -0.000 0.000 0.296 306 T C 0.248 174.848 174.700 -0.166 0.000 0.998 306 T CA 0.774 62.773 62.100 -0.168 0.000 1.162 306 T CB 0.373 69.190 68.868 -0.086 0.000 0.947 306 T HN 0.366 nan 8.240 nan 0.000 0.536 307 K N 3.225 123.562 120.400 -0.106 0.000 2.259 307 K HA 0.375 4.695 4.320 -0.000 0.000 0.252 307 K C 1.113 177.700 176.600 -0.022 0.000 0.936 307 K CA -0.913 55.339 56.287 -0.059 0.000 0.810 307 K CB 1.653 34.133 32.500 -0.033 0.000 1.143 307 K HN 0.420 nan 8.250 nan 0.000 0.427 308 R N 1.267 121.765 120.500 -0.003 0.000 2.189 308 R HA -0.140 4.200 4.340 -0.000 0.000 0.223 308 R C 1.459 177.772 176.300 0.021 0.000 1.092 308 R CA 1.410 57.520 56.100 0.016 0.000 0.989 308 R CB 0.112 30.431 30.300 0.032 0.000 0.876 308 R HN 0.706 nan 8.270 nan 0.000 0.457 309 E N 0.068 120.281 120.200 0.022 0.000 2.482 309 E HA 0.081 4.431 4.350 -0.000 0.000 0.196 309 E C 0.492 177.103 176.600 0.018 0.000 1.047 309 E CA 0.445 56.859 56.400 0.024 0.000 0.869 309 E CB 0.316 30.035 29.700 0.032 0.000 0.836 309 E HN 0.203 nan 8.360 nan 0.000 0.520 310 G N 0.194 109.001 108.800 0.012 0.000 2.459 310 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.685 310 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.685 310 G C -1.638 173.269 174.900 0.012 0.000 1.303 310 G CA -0.524 44.582 45.100 0.010 0.000 0.907 310 G HN 0.149 nan 8.290 nan 0.000 0.632 311 N N 0.475 119.182 118.700 0.012 0.000 2.277 311 N HA 0.618 5.358 4.740 -0.000 0.000 0.286 311 N C -1.014 174.520 175.510 0.040 0.000 1.140 311 N CA -0.567 52.479 53.050 -0.006 0.000 0.799 311 N CB 2.163 40.632 38.487 -0.029 0.000 1.596 311 N HN 0.980 nan 8.380 nan 0.000 0.473 312 H N -1.138 117.915 119.070 -0.028 0.000 3.012 312 H HA 0.393 4.949 4.556 -0.000 0.000 0.367 312 H C -1.190 174.195 175.328 0.094 0.000 1.211 312 H CA -0.661 55.380 56.048 -0.011 0.000 1.139 312 H CB 1.892 31.532 29.762 -0.203 0.000 1.838 312 H HN 0.256 nan 8.280 nan 0.000 0.550 313 K N 2.305 122.879 120.400 0.291 0.000 2.326 313 K HA 0.244 4.564 4.320 -0.000 0.000 0.275 313 K C -2.385 174.345 176.600 0.217 0.000 1.018 313 K CA -1.352 55.042 56.287 0.179 0.000 0.962 313 K CB 0.528 33.132 32.500 0.173 0.000 0.953 313 K HN 0.392 nan 8.250 nan 0.000 0.475 314 P HA 0.050 nan 4.420 nan 0.000 0.274 314 P C -0.897 176.457 177.300 0.090 0.000 1.231 314 P CA 0.081 63.231 63.100 0.084 0.000 0.790 314 P CB 0.654 32.363 31.700 0.016 0.000 0.951 315 E N -2.066 118.190 120.200 0.093 0.000 3.673 315 E HA -0.169 4.181 4.350 -0.000 0.000 0.309 315 E C -0.563 176.054 176.600 0.028 0.000 0.819 315 E CA 0.931 57.363 56.400 0.052 0.000 1.111 315 E CB -1.912 27.801 29.700 0.022 0.000 1.561 315 E HN 0.439 nan 8.360 nan 0.000 0.450 316 T N 1.182 115.769 114.554 0.054 0.000 2.753 316 T HA 0.241 4.591 4.350 -0.000 0.000 0.297 316 T C -0.541 174.109 174.700 -0.083 0.000 0.981 316 T CA -0.534 61.500 62.100 -0.111 0.000 0.956 316 T CB 1.005 69.687 68.868 -0.311 0.000 0.936 316 T HN 0.089 nan 8.240 nan 0.000 0.463 317 D N 2.284 122.628 120.400 -0.093 0.000 2.422 317 D HA 0.153 4.793 4.640 -0.000 0.000 0.227 317 D C 0.305 176.572 176.300 -0.055 0.000 1.190 317 D CA -0.416 53.583 54.000 -0.002 0.000 0.905 317 D CB 0.254 41.052 40.800 -0.003 0.000 1.034 317 D HN 0.468 nan 8.370 nan 0.000 0.507 318 Y N 2.307 122.589 120.300 -0.029 0.000 2.639 318 Y HA 0.070 4.620 4.550 -0.000 0.000 0.297 318 Y C 0.819 176.704 175.900 -0.025 0.000 1.151 318 Y CA 0.339 58.423 58.100 -0.028 0.000 1.335 318 Y CB -0.174 38.259 38.460 -0.046 0.000 0.994 318 Y HN 0.334 nan 8.280 nan 0.000 0.548 319 L N 0.000 121.284 121.223 0.101 0.000 2.949 319 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 319 L CA 0.000 54.872 54.840 0.053 0.000 0.813 319 L CB 0.000 42.083 42.059 0.039 0.000 0.961 319 L HN 0.000 nan 8.230 nan 0.000 0.502