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 1rla_1_C DATA FIRST_RESID 6 DATA SEQUENCE KPIEIIGAPF SKGQPRGGVE KGPAALRKAG LVEKLKETEY NVRDHGDLAF DATA SEQUENCE VDVPNDSPFQ IVKNPRSVGK ANEQLAAVVA ETQKNGTISV VLGGDHSMAI DATA SEQUENCE GSISGHARVH PDLCVIWVDA HTDINTPLTT SSGNLHGQPV AFLLKELKGK DATA SEQUENCE FPDVPGFSWV TPCISAKDIV YIGLRDVDPG EHYIIKTLGI KYFSMTEVDK DATA SEQUENCE LGIGKVMEET FSYLLGRKKR PIHLSFDVDG LDPVFTPATG TPVVGGLSYR DATA SEQUENCE EGLYITEEIY KTGLLSGLDI MEVNPTLGKT PEEVTRTVNT AVALTLSCFG 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 0.000 176.719 176.600 0.199 0.000 0.988 6 K CA 0.000 56.366 56.287 0.132 0.000 0.838 6 K CB 0.000 32.666 32.500 0.277 0.000 1.064 7 P HA 0.807 nan 4.420 nan 0.000 0.298 7 P C -1.772 175.529 177.300 0.003 0.000 1.334 7 P CA -1.018 62.124 63.100 0.071 0.000 0.942 7 P CB 1.063 32.784 31.700 0.036 0.000 1.162 8 I N 1.904 122.422 120.570 -0.085 0.000 2.433 8 I HA 0.634 nan 4.170 nan 0.000 0.292 8 I C -1.943 174.094 176.117 -0.134 0.000 1.001 8 I CA -2.172 58.996 61.300 -0.220 0.000 1.119 8 I CB 2.290 39.997 38.000 -0.489 0.000 1.289 8 I HN 0.961 9.136 8.210 -0.057 0.000 0.438 9 E N 7.311 127.450 120.200 -0.102 0.000 2.185 9 E HA 0.511 nan 4.350 nan 0.000 0.261 9 E C -1.640 174.934 176.600 -0.044 0.000 0.879 9 E CA -1.814 54.558 56.400 -0.047 0.000 0.756 9 E CB 2.834 32.528 29.700 -0.011 0.000 1.152 9 E HN 0.802 9.097 8.360 -0.109 0.000 0.416 10 I N 7.585 128.139 120.570 -0.027 0.000 2.395 10 I HA 0.362 nan 4.170 nan 0.000 0.289 10 I C -1.208 174.921 176.117 0.021 0.000 1.023 10 I CA 0.042 61.335 61.300 -0.011 0.000 1.350 10 I CB 1.081 39.074 38.000 -0.012 0.000 1.409 10 I HN 0.570 8.767 8.210 -0.020 0.000 0.507 11 I N 6.972 127.546 120.570 0.006 0.000 2.468 11 I HA 0.367 nan 4.170 nan 0.000 0.285 11 I C -1.342 174.794 176.117 0.031 0.000 1.039 11 I CA -1.074 60.220 61.300 -0.010 0.000 1.074 11 I CB 2.769 40.717 38.000 -0.087 0.000 1.228 11 I HN 0.715 8.929 8.210 0.007 0.000 0.436 12 G N 5.357 114.186 108.800 0.048 0.000 2.353 12 G HA2 0.444 nan 3.960 nan 0.000 0.284 12 G HA3 0.444 nan 3.960 nan 0.000 0.284 12 G C -2.336 172.637 174.900 0.121 0.000 1.172 12 G CA -1.388 43.757 45.100 0.075 0.000 0.854 12 G HN 0.321 8.641 8.290 0.051 0.000 0.485 13 A N 3.935 126.875 122.820 0.200 0.000 3.047 13 A HA 0.546 nan 4.320 nan 0.000 0.337 13 A C -2.397 175.448 177.584 0.434 0.000 1.143 13 A CA -3.564 48.712 52.037 0.398 0.000 0.905 13 A CB 0.363 19.562 19.000 0.331 0.000 1.088 13 A HN 0.895 9.037 8.150 0.164 0.106 0.488 14 P HA 0.047 nan 4.420 nan 0.000 0.241 14 P C -2.033 175.531 177.300 0.440 0.000 1.760 14 P CA -0.180 63.114 63.100 0.323 0.000 1.081 14 P CB -1.768 30.061 31.700 0.215 0.000 1.975 15 F N 3.904 123.941 119.950 0.145 0.000 2.551 15 F HA 0.264 nan 4.527 nan 0.000 0.316 15 F C -1.846 173.945 175.800 -0.014 0.000 1.089 15 F CA -1.164 56.830 58.000 -0.010 0.000 0.915 15 F CB 3.817 42.628 39.000 -0.315 0.000 1.186 15 F HN -0.040 8.440 8.300 0.354 0.032 0.456 16 S N 3.609 118.882 115.700 -0.711 0.000 2.787 16 S HA 0.052 nan 4.470 nan 0.000 0.255 16 S C 0.753 175.015 174.600 -0.564 0.000 1.051 16 S CA 0.649 58.572 58.200 -0.463 0.000 1.124 16 S CB 0.711 63.768 63.200 -0.238 0.000 1.104 16 S HN 0.191 7.857 8.310 -1.073 0.000 0.623 17 K N 3.133 122.910 120.400 -1.038 0.000 2.519 17 K HA -0.177 nan 4.320 nan 0.000 0.196 17 K C 1.272 177.792 176.600 -0.135 0.000 1.041 17 K CA 1.907 57.897 56.287 -0.496 0.000 0.954 17 K CB -1.008 31.254 32.500 -0.397 0.000 0.774 17 K HN 0.084 7.088 8.250 -2.076 0.000 0.480 18 G N -3.159 105.619 108.800 -0.038 0.000 2.598 18 G HA2 -0.104 nan 3.960 nan 0.000 0.215 18 G HA3 -0.104 nan 3.960 nan 0.000 0.215 18 G C -1.345 173.580 174.900 0.041 0.000 1.131 18 G CA 0.367 45.555 45.100 0.147 0.000 0.785 18 G HN -0.391 7.939 8.290 -0.162 -0.138 0.539 19 Q N -4.051 115.664 119.800 -0.142 0.000 2.511 19 Q HA 0.477 nan 4.340 nan 0.000 0.289 19 Q C -2.619 173.280 176.000 -0.169 0.000 1.021 19 Q CA -2.554 53.088 55.803 -0.268 0.000 0.785 19 Q CB -0.211 28.002 28.738 -0.875 0.000 1.472 19 Q HN -0.586 7.533 8.270 -0.164 0.053 0.411 20 P HA -0.105 nan 4.420 nan 0.000 0.225 20 P C -0.304 176.950 177.300 -0.076 0.000 1.156 20 P CA 1.002 64.058 63.100 -0.072 0.000 0.787 20 P CB 0.473 32.153 31.700 -0.033 0.000 0.802 21 R N 0.182 120.626 120.500 -0.093 0.000 2.210 21 R HA 0.102 nan 4.340 nan 0.000 0.338 21 R C 0.241 176.496 176.300 -0.074 0.000 1.062 21 R CA -0.837 55.223 56.100 -0.068 0.000 0.902 21 R CB -0.134 30.134 30.300 -0.052 0.000 1.050 21 R HN -0.639 7.673 8.270 -0.129 -0.120 0.461 22 G N 1.122 109.887 108.800 -0.059 0.000 2.594 22 G HA2 -0.061 nan 3.960 nan 0.000 0.243 22 G HA3 -0.061 nan 3.960 nan 0.000 0.243 22 G C -1.222 173.655 174.900 -0.039 0.000 1.229 22 G CA -0.219 44.846 45.100 -0.059 0.000 0.843 22 G HN 0.186 8.447 8.290 -0.048 0.000 0.578 23 G N -0.888 107.892 108.800 -0.032 0.000 2.541 23 G HA2 -0.248 nan 3.960 nan 0.000 0.201 23 G HA3 -0.248 nan 3.960 nan 0.000 0.201 23 G C 1.417 176.316 174.900 -0.002 0.000 1.026 23 G CA 0.357 45.450 45.100 -0.012 0.000 0.687 23 G HN -0.415 8.246 8.290 -0.042 -0.396 0.492 24 V N -0.825 119.082 119.914 -0.011 0.000 2.828 24 V HA -0.359 nan 4.120 nan 0.000 0.260 24 V C 0.707 176.821 176.094 0.033 0.000 1.101 24 V CA 2.962 65.269 62.300 0.011 0.000 1.123 24 V CB -1.612 30.216 31.823 0.009 0.000 0.704 24 V HN -0.319 7.853 8.190 -0.030 0.000 0.493 25 E N -0.342 119.872 120.200 0.023 0.000 2.268 25 E HA -0.294 nan 4.350 nan 0.000 0.195 25 E C 1.286 177.924 176.600 0.064 0.000 0.995 25 E CA 2.526 58.963 56.400 0.062 0.000 0.836 25 E CB -1.277 28.451 29.700 0.048 0.000 0.763 25 E HN 0.241 8.551 8.360 -0.005 0.047 0.491 26 K N -1.595 118.829 120.400 0.041 0.000 2.459 26 K HA 0.001 nan 4.320 nan 0.000 0.193 26 K C 1.666 178.290 176.600 0.039 0.000 1.030 26 K CA 0.597 56.906 56.287 0.037 0.000 1.026 26 K CB -0.170 32.345 32.500 0.025 0.000 0.809 26 K HN -0.061 8.045 8.250 0.029 0.162 0.504 27 G N 0.240 109.067 108.800 0.045 0.000 2.514 27 G HA2 -0.187 nan 3.960 nan 0.000 0.217 27 G HA3 -0.187 nan 3.960 nan 0.000 0.217 27 G C -1.376 173.550 174.900 0.043 0.000 1.198 27 G CA 3.071 48.197 45.100 0.044 0.000 0.780 27 G HN -0.214 7.903 8.290 0.049 0.202 0.565 28 P HA -0.178 nan 4.420 nan 0.000 0.216 28 P C 1.250 178.572 177.300 0.036 0.000 1.150 28 P CA 2.697 65.826 63.100 0.049 0.000 0.837 28 P CB -0.441 31.298 31.700 0.066 0.000 0.786 29 A N -2.689 120.152 122.820 0.035 0.000 1.858 29 A HA -0.220 nan 4.320 nan 0.000 0.216 29 A C 1.909 179.506 177.584 0.021 0.000 1.190 29 A CA 2.815 54.868 52.037 0.026 0.000 0.617 29 A CB -0.963 18.052 19.000 0.026 0.000 0.827 29 A HN -0.582 7.575 8.150 0.042 0.018 0.443 30 A N -1.516 121.318 122.820 0.023 0.000 1.940 30 A HA -0.309 nan 4.320 nan 0.000 0.219 30 A C 2.337 179.931 177.584 0.018 0.000 1.176 30 A CA 3.006 55.055 52.037 0.020 0.000 0.631 30 A CB -0.761 18.252 19.000 0.022 0.000 0.814 30 A HN -0.348 7.818 8.150 0.027 0.000 0.446 31 L N -3.337 117.896 121.223 0.018 0.000 2.109 31 L HA -0.389 nan 4.340 nan 0.000 0.207 31 L C 2.305 179.181 176.870 0.011 0.000 1.086 31 L CA 2.756 57.604 54.840 0.013 0.000 0.760 31 L CB -0.447 41.620 42.059 0.012 0.000 0.910 31 L HN -0.346 7.885 8.230 0.022 0.012 0.437 32 R N -1.153 119.354 120.500 0.013 0.000 2.073 32 R HA -0.281 nan 4.340 nan 0.000 0.229 32 R C 2.790 179.095 176.300 0.008 0.000 1.120 32 R CA 3.466 59.571 56.100 0.009 0.000 0.967 32 R CB -0.261 30.045 30.300 0.010 0.000 0.862 32 R HN -0.177 8.021 8.270 0.016 0.082 0.436 33 K N 0.970 121.376 120.400 0.010 0.000 2.152 33 K HA -0.235 nan 4.320 nan 0.000 0.206 33 K C 1.232 177.837 176.600 0.010 0.000 1.048 33 K CA 2.354 58.647 56.287 0.010 0.000 0.933 33 K CB -0.399 32.108 32.500 0.011 0.000 0.721 33 K HN 0.267 8.417 8.250 0.012 0.107 0.447 34 A N -4.040 118.787 122.820 0.011 0.000 2.252 34 A HA 0.079 nan 4.320 nan 0.000 0.207 34 A C 0.041 177.631 177.584 0.010 0.000 1.194 34 A CA -0.130 51.914 52.037 0.011 0.000 0.809 34 A CB -0.120 18.888 19.000 0.014 0.000 0.814 34 A HN -0.474 7.574 8.150 0.012 0.109 0.482 35 G N -2.514 106.291 108.800 0.007 0.000 2.136 35 G HA2 -0.385 nan 3.960 nan 0.000 0.242 35 G HA3 -0.385 nan 3.960 nan 0.000 0.242 35 G C 0.492 175.394 174.900 0.003 0.000 0.989 35 G CA 0.094 45.197 45.100 0.005 0.000 0.682 35 G HN -0.101 7.984 8.290 0.007 0.208 0.522 36 L N 0.788 122.013 121.223 0.003 0.000 1.971 36 L HA -0.408 nan 4.340 nan 0.000 0.215 36 L C 0.931 177.797 176.870 -0.006 0.000 1.072 36 L CA 3.828 58.668 54.840 0.000 0.000 0.758 36 L CB -0.351 41.709 42.059 0.001 0.000 0.889 36 L HN -0.573 7.624 8.230 0.004 0.035 0.433 37 V N -2.752 117.156 119.914 -0.010 0.000 2.287 37 V HA -0.485 nan 4.120 nan 0.000 0.248 37 V C 2.699 178.783 176.094 -0.017 0.000 1.053 37 V CA 3.868 66.156 62.300 -0.020 0.000 1.027 37 V CB -0.755 31.058 31.823 -0.016 0.000 0.646 37 V HN 0.109 8.296 8.190 -0.006 0.000 0.447 38 E N -1.532 118.663 120.200 -0.008 0.000 2.072 38 E HA -0.343 nan 4.350 nan 0.000 0.191 38 E C 2.262 178.862 176.600 -0.000 0.000 0.985 38 E CA 3.234 59.632 56.400 -0.004 0.000 0.801 38 E CB -0.673 29.027 29.700 -0.000 0.000 0.750 38 E HN -0.057 8.299 8.360 -0.005 0.000 0.452 39 K N -0.520 119.881 120.400 0.002 0.000 2.147 39 K HA -0.251 nan 4.320 nan 0.000 0.205 39 K C 3.135 179.740 176.600 0.009 0.000 1.049 39 K CA 2.882 59.174 56.287 0.007 0.000 0.936 39 K CB -0.114 32.391 32.500 0.009 0.000 0.722 39 K HN -0.123 8.128 8.250 0.001 0.000 0.446 40 L N -0.212 121.010 121.223 -0.002 0.000 2.141 40 L HA -0.321 nan 4.340 nan 0.000 0.209 40 L C 1.182 178.050 176.870 -0.003 0.000 1.094 40 L CA 2.806 57.638 54.840 -0.013 0.000 0.763 40 L CB -0.305 41.708 42.059 -0.077 0.000 0.908 40 L HN -0.091 8.122 8.230 -0.009 0.012 0.437 41 K N -2.877 117.519 120.400 -0.006 0.000 2.280 41 K HA -0.313 nan 4.320 nan 0.000 0.202 41 K C 1.315 177.925 176.600 0.016 0.000 1.047 41 K CA 2.687 58.975 56.287 0.002 0.000 0.942 41 K CB -0.473 32.025 32.500 -0.003 0.000 0.739 41 K HN -0.606 7.545 8.250 -0.011 0.092 0.457 42 E N -3.462 116.750 120.200 0.020 0.000 2.347 42 E HA -0.075 nan 4.350 nan 0.000 0.196 42 E C 0.219 176.840 176.600 0.034 0.000 1.008 42 E CA 0.652 57.067 56.400 0.024 0.000 0.852 42 E CB 0.423 30.137 29.700 0.022 0.000 0.783 42 E HN -0.525 7.696 8.360 0.016 0.148 0.505 43 T N -3.204 111.382 114.554 0.053 0.000 2.770 43 T HA 0.113 nan 4.350 nan 0.000 0.281 43 T C 0.924 175.662 174.700 0.064 0.000 0.981 43 T CA -1.190 60.961 62.100 0.085 0.000 0.955 43 T CB 0.950 69.931 68.868 0.188 0.000 1.060 43 T HN -0.522 7.569 8.240 0.052 0.181 0.531 44 E N -1.566 118.648 120.200 0.025 0.000 2.516 44 E HA -0.095 nan 4.350 nan 0.000 0.199 44 E C 0.063 176.548 176.600 -0.191 0.000 1.069 44 E CA 0.753 57.092 56.400 -0.101 0.000 0.876 44 E CB -0.300 29.295 29.700 -0.175 0.000 0.843 44 E HN 0.406 8.802 8.360 0.060 0.000 0.530 45 Y N -1.146 119.150 120.300 -0.007 0.000 2.403 45 Y HA -0.001 nan 4.550 nan 0.000 0.323 45 Y C -0.466 175.397 175.900 -0.063 0.000 1.226 45 Y CA -0.124 57.950 58.100 -0.042 0.000 1.235 45 Y CB 1.532 39.927 38.460 -0.109 0.000 1.248 45 Y HN -0.841 7.467 8.280 0.205 0.095 0.489 46 N N 2.084 120.852 118.700 0.113 0.000 2.434 46 N HA 0.172 nan 4.740 nan 0.000 0.272 46 N C -2.028 173.486 175.510 0.007 0.000 1.040 46 N CA 0.252 53.325 53.050 0.038 0.000 0.956 46 N CB 1.712 40.214 38.487 0.025 0.000 1.108 46 N HN -0.055 8.424 8.380 0.164 0.000 0.481 47 V N 2.535 122.436 119.914 -0.021 0.000 2.459 47 V HA 0.538 nan 4.120 nan 0.000 0.295 47 V C -1.003 175.067 176.094 -0.040 0.000 1.029 47 V CA -1.455 60.810 62.300 -0.059 0.000 0.874 47 V CB 1.400 33.178 31.823 -0.075 0.000 0.985 47 V HN 0.478 8.661 8.190 -0.011 0.000 0.438 48 R N 6.910 127.385 120.500 -0.042 0.000 2.532 48 R HA 0.369 nan 4.340 nan 0.000 0.297 48 R C -2.210 174.084 176.300 -0.010 0.000 0.984 48 R CA -1.082 55.006 56.100 -0.021 0.000 0.884 48 R CB 3.930 34.225 30.300 -0.008 0.000 1.182 48 R HN 0.777 9.010 8.270 -0.060 0.000 0.442 49 D N 6.542 126.938 120.400 -0.006 0.000 2.317 49 D HA 0.158 nan 4.640 nan 0.000 0.234 49 D C -0.220 176.101 176.300 0.036 0.000 1.112 49 D CA -0.693 53.315 54.000 0.013 0.000 0.840 49 D CB 0.233 41.032 40.800 -0.003 0.000 1.078 49 D HN 0.211 8.572 8.370 -0.015 0.000 0.486 50 H N 7.310 126.360 119.070 -0.033 0.000 2.547 50 H HA -0.012 nan 4.556 nan 0.000 0.266 50 H C 0.403 175.709 175.328 -0.037 0.000 0.988 50 H CA 0.470 56.498 56.048 -0.034 0.000 1.147 50 H CB 0.548 30.291 29.762 -0.032 0.000 1.365 50 H HN 0.243 8.615 8.280 0.152 0.000 0.589 51 G N 0.240 109.092 108.800 0.086 0.000 2.725 51 G HA2 -0.438 nan 3.960 nan 0.000 0.220 51 G HA3 -0.438 nan 3.960 nan 0.000 0.220 51 G C -2.057 172.890 174.900 0.078 0.000 1.357 51 G CA -0.482 44.645 45.100 0.045 0.000 0.866 51 G HN -0.178 8.424 8.290 0.076 -0.266 0.548 52 D N 0.126 120.543 120.400 0.027 0.000 2.175 52 D HA 0.562 nan 4.640 nan 0.000 0.248 52 D C -0.178 176.079 176.300 -0.072 0.000 1.047 52 D CA -0.414 53.586 54.000 -0.001 0.000 0.883 52 D CB 1.127 41.926 40.800 -0.002 0.000 1.180 52 D HN 0.000 8.374 8.370 0.006 0.000 0.438 53 L N 1.126 122.235 121.223 -0.191 0.000 2.349 53 L HA 0.086 nan 4.340 nan 0.000 0.275 53 L C -0.317 176.176 176.870 -0.628 0.000 1.115 53 L CA -0.141 54.447 54.840 -0.420 0.000 0.820 53 L CB 0.501 42.175 42.059 -0.643 0.000 1.135 53 L HN -0.081 8.062 8.230 -0.146 0.000 0.445 54 A N 3.500 126.043 122.820 -0.461 0.000 2.269 54 A HA 0.124 nan 4.320 nan 0.000 0.302 54 A C -0.941 176.419 177.584 -0.374 0.000 1.266 54 A CA -0.683 51.161 52.037 -0.322 0.000 0.894 54 A CB 0.623 19.538 19.000 -0.142 0.000 1.147 54 A HN 0.362 8.308 8.150 -0.340 0.000 0.537 55 F N 3.491 123.476 119.950 0.058 0.000 2.405 55 F HA 0.021 nan 4.527 nan 0.000 0.355 55 F C 0.097 175.935 175.800 0.064 0.000 1.121 55 F CA -0.850 57.186 58.000 0.060 0.000 1.112 55 F CB 1.185 40.273 39.000 0.147 0.000 1.126 55 F HN 0.027 8.294 8.300 -0.056 0.000 0.481 56 V N 2.840 122.872 119.914 0.197 0.000 2.572 56 V HA 0.017 nan 4.120 nan 0.000 0.291 56 V C 0.138 176.320 176.094 0.146 0.000 1.039 56 V CA -0.610 61.764 62.300 0.124 0.000 1.055 56 V CB 0.055 31.918 31.823 0.066 0.000 0.969 56 V HN 0.220 8.520 8.190 0.184 0.000 0.482 57 D N 3.277 123.750 120.400 0.122 0.000 2.277 57 D HA 0.029 nan 4.640 nan 0.000 0.249 57 D C -0.627 175.722 176.300 0.081 0.000 1.134 57 D CA 0.073 54.142 54.000 0.115 0.000 0.863 57 D CB 0.942 41.798 40.800 0.094 0.000 1.143 57 D HN 0.026 8.456 8.370 0.100 0.000 0.458 58 V N 6.666 126.629 119.914 0.081 0.000 2.397 58 V HA 0.161 nan 4.120 nan 0.000 0.262 58 V C -1.119 175.010 176.094 0.058 0.000 1.047 58 V CA -2.677 59.660 62.300 0.061 0.000 1.003 58 V CB 0.015 31.872 31.823 0.058 0.000 1.037 58 V HN 0.261 8.511 8.190 0.099 0.000 0.480 59 P HA -0.001 nan 4.420 nan 0.000 0.271 59 P C -0.644 176.684 177.300 0.046 0.000 1.218 59 P CA -0.042 63.084 63.100 0.044 0.000 0.780 59 P CB 0.699 32.421 31.700 0.036 0.000 0.901 60 N N -0.465 118.262 118.700 0.045 0.000 2.758 60 N HA -0.327 nan 4.740 nan 0.000 0.248 60 N C -0.854 174.692 175.510 0.059 0.000 1.076 60 N CA 0.828 53.906 53.050 0.047 0.000 0.696 60 N CB -0.584 37.929 38.487 0.043 0.000 0.979 60 N HN 0.303 8.708 8.380 0.042 0.000 0.550 61 D N -0.120 120.319 120.400 0.065 0.000 2.551 61 D HA 0.088 nan 4.640 nan 0.000 0.223 61 D C -0.869 175.484 176.300 0.090 0.000 1.144 61 D CA -1.426 52.623 54.000 0.081 0.000 1.025 61 D CB -0.345 40.506 40.800 0.085 0.000 1.085 61 D HN -0.103 8.302 8.370 0.060 0.000 0.506 62 S N 4.254 120.009 115.700 0.093 0.000 2.562 62 S HA 0.162 nan 4.470 nan 0.000 0.281 62 S C -1.108 173.571 174.600 0.131 0.000 1.333 62 S CA -1.601 56.657 58.200 0.096 0.000 1.052 62 S CB -0.305 62.946 63.200 0.085 0.000 0.884 62 S HN -0.542 7.784 8.310 0.089 0.037 0.506 63 P HA 0.048 nan 4.420 nan 0.000 0.271 63 P C -1.753 175.664 177.300 0.196 0.000 1.216 63 P CA -0.214 62.976 63.100 0.151 0.000 0.776 63 P CB 0.363 32.123 31.700 0.100 0.000 0.881 64 F N 6.085 126.086 119.950 0.085 0.000 2.377 64 F HA 0.001 nan 4.527 nan 0.000 0.360 64 F C -1.084 174.753 175.800 0.063 0.000 1.147 64 F CA -0.909 57.141 58.000 0.083 0.000 1.170 64 F CB 0.648 39.717 39.000 0.115 0.000 1.339 64 F HN -0.063 8.459 8.300 0.369 0.000 0.552 65 Q N 3.169 122.782 119.800 -0.312 0.000 1.945 65 Q HA -0.553 nan 4.340 nan 0.000 0.247 65 Q C -0.023 175.923 176.000 -0.090 0.000 2.684 65 Q CA 2.494 58.132 55.803 -0.275 0.000 0.607 65 Q CB -1.340 27.146 28.738 -0.420 0.000 1.195 65 Q HN 0.298 8.428 8.270 -0.233 0.000 0.526 66 I N -2.490 118.059 120.570 -0.035 0.000 3.883 66 I HA 0.075 nan 4.170 nan 0.000 0.305 66 I C -0.471 175.686 176.117 0.066 0.000 1.247 66 I CA 0.278 61.585 61.300 0.011 0.000 1.350 66 I CB 2.191 40.192 38.000 0.001 0.000 1.194 66 I HN -0.196 7.991 8.210 -0.039 0.000 0.441 67 V N 2.311 122.298 119.914 0.123 0.000 2.506 67 V HA -0.299 nan 4.120 nan 0.000 0.296 67 V C -0.820 175.382 176.094 0.181 0.000 1.004 67 V CA 0.834 63.241 62.300 0.178 0.000 1.150 67 V CB -1.590 30.401 31.823 0.280 0.000 0.911 67 V HN -0.488 7.779 8.190 0.128 0.000 0.476 68 K N 8.956 129.443 120.400 0.146 0.000 2.118 68 K HA 0.208 nan 4.320 nan 0.000 0.267 68 K C -0.541 176.152 176.600 0.155 0.000 0.991 68 K CA -0.177 56.188 56.287 0.130 0.000 0.916 68 K CB 0.974 33.528 32.500 0.089 0.000 1.041 68 K HN -0.121 8.095 8.250 0.133 0.114 0.455 69 N N -1.158 117.627 118.700 0.141 0.000 2.710 69 N HA -0.229 nan 4.740 nan 0.000 0.249 69 N C -0.637 174.999 175.510 0.209 0.000 1.059 69 N CA 0.855 53.996 53.050 0.152 0.000 0.720 69 N CB -1.844 36.717 38.487 0.124 0.000 0.983 69 N HN 0.579 9.032 8.380 0.122 0.000 0.544 70 P HA -0.291 nan 4.420 nan 0.000 0.215 70 P C 1.334 178.764 177.300 0.216 0.000 1.157 70 P CA 2.910 66.224 63.100 0.356 0.000 0.874 70 P CB -0.055 31.843 31.700 0.330 0.000 0.790 71 R N -2.081 118.491 120.500 0.120 0.000 2.081 71 R HA -0.274 nan 4.340 nan 0.000 0.235 71 R C 2.825 179.123 176.300 -0.003 0.000 1.131 71 R CA 3.562 59.677 56.100 0.025 0.000 0.960 71 R CB -0.272 30.058 30.300 0.050 0.000 0.856 71 R HN -0.439 8.124 8.270 0.145 -0.206 0.436 72 S N 1.118 116.865 115.700 0.078 0.000 2.368 72 S HA -0.311 nan 4.470 nan 0.000 0.225 72 S C 2.224 176.895 174.600 0.119 0.000 1.030 72 S CA 3.758 62.036 58.200 0.130 0.000 0.999 72 S CB -0.088 63.231 63.200 0.199 0.000 0.844 72 S HN -0.153 8.554 8.310 0.109 -0.332 0.459 73 V N 1.418 121.432 119.914 0.167 0.000 2.323 73 V HA -0.326 nan 4.120 nan 0.000 0.244 73 V C 2.006 177.922 176.094 -0.296 0.000 1.041 73 V CA 4.389 66.725 62.300 0.059 0.000 1.025 73 V CB -0.669 31.352 31.823 0.330 0.000 0.656 73 V HN 0.089 8.400 8.190 0.201 0.000 0.451 74 G N -1.470 106.992 108.800 -0.563 0.000 2.418 74 G HA2 -0.364 nan 3.960 nan 0.000 0.217 74 G HA3 -0.364 nan 3.960 nan 0.000 0.217 74 G C 0.865 175.586 174.900 -0.299 0.000 1.158 74 G CA 2.165 46.672 45.100 -0.989 0.000 0.771 74 G HN 0.452 8.503 8.290 -0.398 0.000 0.545 75 K N 2.302 122.556 120.400 -0.245 0.000 2.031 75 K HA -0.214 nan 4.320 nan 0.000 0.205 75 K C 1.929 178.396 176.600 -0.222 0.000 1.049 75 K CA 1.846 58.022 56.287 -0.186 0.000 0.939 75 K CB -0.482 31.961 32.500 -0.095 0.000 0.717 75 K HN -0.065 8.046 8.250 -0.232 0.000 0.438 76 A N -1.576 121.049 122.820 -0.324 0.000 1.940 76 A HA -0.275 nan 4.320 nan 0.000 0.219 76 A C 2.489 179.833 177.584 -0.399 0.000 1.176 76 A CA 3.127 54.863 52.037 -0.502 0.000 0.631 76 A CB -0.907 17.136 19.000 -1.596 0.000 0.814 76 A HN -0.246 7.697 8.150 -0.346 0.000 0.446 77 N N -2.146 116.343 118.700 -0.352 0.000 2.216 77 N HA -0.264 nan 4.740 nan 0.000 0.183 77 N C 2.018 177.389 175.510 -0.233 0.000 1.017 77 N CA 3.518 56.508 53.050 -0.099 0.000 0.861 77 N CB 0.075 38.664 38.487 0.170 0.000 0.986 77 N HN -0.202 7.933 8.380 -0.389 0.011 0.428 78 E N 1.307 121.136 120.200 -0.618 0.000 2.051 78 E HA -0.380 nan 4.350 nan 0.000 0.192 78 E C 1.832 178.005 176.600 -0.712 0.000 0.991 78 E CA 3.293 58.811 56.400 -1.470 0.000 0.799 78 E CB -0.102 28.738 29.700 -1.432 0.000 0.748 78 E HN -0.286 7.756 8.360 -0.384 0.087 0.449 79 Q N -0.591 118.984 119.800 -0.375 0.000 2.050 79 Q HA -0.292 nan 4.340 nan 0.000 0.202 79 Q C 2.517 178.443 176.000 -0.123 0.000 0.980 79 Q CA 3.003 58.694 55.803 -0.186 0.000 0.840 79 Q CB 0.096 28.808 28.738 -0.042 0.000 0.898 79 Q HN -0.380 7.689 8.270 -0.335 0.000 0.424 80 L N -0.668 120.526 121.223 -0.050 0.000 2.046 80 L HA -0.328 nan 4.340 nan 0.000 0.208 80 L C 1.479 178.325 176.870 -0.039 0.000 1.077 80 L CA 2.860 57.702 54.840 0.003 0.000 0.747 80 L CB -0.570 41.531 42.059 0.069 0.000 0.896 80 L HN -0.372 7.833 8.230 -0.041 0.000 0.432 81 A N -1.788 120.982 122.820 -0.084 0.000 1.940 81 A HA -0.412 nan 4.320 nan 0.000 0.219 81 A C 1.825 179.370 177.584 -0.065 0.000 1.176 81 A CA 3.158 55.173 52.037 -0.036 0.000 0.631 81 A CB -1.182 17.789 19.000 -0.048 0.000 0.814 81 A HN 0.091 8.147 8.150 -0.156 0.000 0.446 82 A N -1.901 120.835 122.820 -0.140 0.000 1.877 82 A HA -0.275 nan 4.320 nan 0.000 0.216 82 A C 2.161 179.702 177.584 -0.072 0.000 1.186 82 A CA 3.197 55.170 52.037 -0.107 0.000 0.620 82 A CB -0.646 18.273 19.000 -0.136 0.000 0.822 82 A HN -0.434 7.490 8.150 -0.212 0.099 0.443 83 V N -0.904 118.956 119.914 -0.090 0.000 2.343 83 V HA -0.417 nan 4.120 nan 0.000 0.247 83 V C 1.999 178.035 176.094 -0.097 0.000 1.051 83 V CA 4.496 66.725 62.300 -0.119 0.000 1.036 83 V CB -0.749 30.947 31.823 -0.212 0.000 0.654 83 V HN -0.459 7.671 8.190 -0.101 0.000 0.451 84 V N -0.866 119.015 119.914 -0.055 0.000 2.358 84 V HA -0.417 nan 4.120 nan 0.000 0.246 84 V C 1.640 177.737 176.094 0.004 0.000 1.047 84 V CA 4.448 66.740 62.300 -0.014 0.000 1.035 84 V CB -1.426 30.428 31.823 0.051 0.000 0.658 84 V HN 0.078 8.241 8.190 -0.046 0.000 0.452 85 A N -1.382 121.447 122.820 0.016 0.000 1.940 85 A HA -0.366 nan 4.320 nan 0.000 0.219 85 A C 1.812 179.396 177.584 -0.001 0.000 1.176 85 A CA 3.526 55.577 52.037 0.022 0.000 0.631 85 A CB -0.859 18.154 19.000 0.022 0.000 0.814 85 A HN 0.278 8.433 8.150 0.010 0.000 0.446 86 E N -2.046 118.147 120.200 -0.012 0.000 2.038 86 E HA -0.340 nan 4.350 nan 0.000 0.195 86 E C 2.275 178.873 176.600 -0.003 0.000 1.000 86 E CA 3.046 59.441 56.400 -0.008 0.000 0.803 86 E CB -0.137 29.558 29.700 -0.008 0.000 0.750 86 E HN -0.311 8.032 8.360 -0.020 0.004 0.448 87 T N -1.526 113.021 114.554 -0.012 0.000 2.821 87 T HA -0.207 nan 4.350 nan 0.000 0.267 87 T C 2.547 177.246 174.700 -0.002 0.000 1.046 87 T CA 3.832 65.929 62.100 -0.006 0.000 1.139 87 T CB -0.575 68.280 68.868 -0.022 0.000 0.871 87 T HN -0.360 7.863 8.240 -0.029 0.000 0.454 88 Q N 1.518 121.314 119.800 -0.008 0.000 2.084 88 Q HA -0.281 nan 4.340 nan 0.000 0.202 88 Q C 2.541 178.548 176.000 0.012 0.000 0.978 88 Q CA 2.891 58.700 55.803 0.010 0.000 0.844 88 Q CB -0.712 28.033 28.738 0.012 0.000 0.898 88 Q HN 0.084 8.346 8.270 -0.013 0.000 0.426 89 K N 0.493 120.887 120.400 -0.010 0.000 2.103 89 K HA -0.271 nan 4.320 nan 0.000 0.207 89 K C 0.907 177.509 176.600 0.004 0.000 1.048 89 K CA 2.815 59.091 56.287 -0.018 0.000 0.930 89 K CB -0.203 32.289 32.500 -0.014 0.000 0.716 89 K HN 0.015 8.260 8.250 -0.009 0.000 0.444 90 N N -3.871 114.837 118.700 0.013 0.000 2.571 90 N HA -0.085 nan 4.740 nan 0.000 0.189 90 N C -0.167 175.363 175.510 0.034 0.000 1.154 90 N CA 0.186 53.248 53.050 0.020 0.000 0.907 90 N CB -0.359 38.139 38.487 0.018 0.000 0.977 90 N HN -0.441 7.936 8.380 0.010 0.008 0.449 91 G N -1.109 107.721 108.800 0.051 0.000 2.198 91 G HA2 -0.356 nan 3.960 nan 0.000 0.257 91 G HA3 -0.356 nan 3.960 nan 0.000 0.257 91 G C -0.695 174.246 174.900 0.069 0.000 1.042 91 G CA 0.394 45.542 45.100 0.080 0.000 0.791 91 G HN -0.028 8.061 8.290 0.046 0.228 0.502 92 T N -2.796 111.787 114.554 0.048 0.000 2.952 92 T HA 0.531 nan 4.350 nan 0.000 0.286 92 T C -0.461 174.246 174.700 0.012 0.000 1.024 92 T CA -2.163 59.955 62.100 0.030 0.000 1.029 92 T CB 2.976 71.851 68.868 0.012 0.000 1.094 92 T HN -0.654 7.611 8.240 0.041 0.000 0.515 93 I N 2.584 123.152 120.570 -0.004 0.000 2.325 93 I HA 0.246 nan 4.170 nan 0.000 0.291 93 I C -0.827 175.262 176.117 -0.046 0.000 1.019 93 I CA -0.484 60.806 61.300 -0.016 0.000 1.302 93 I CB 0.919 38.938 38.000 0.032 0.000 1.401 93 I HN 0.937 9.032 8.210 -0.007 0.111 0.485 94 S N 6.920 122.582 115.700 -0.062 0.000 2.513 94 S HA 0.538 nan 4.470 nan 0.000 0.276 94 S C -0.760 173.835 174.600 -0.007 0.000 1.254 94 S CA -0.720 57.452 58.200 -0.046 0.000 1.053 94 S CB 0.639 63.808 63.200 -0.051 0.000 0.958 94 S HN -0.061 8.184 8.310 -0.108 0.000 0.491 95 V N 5.337 125.252 119.914 0.003 0.000 2.349 95 V HA 0.508 nan 4.120 nan 0.000 0.284 95 V C -1.440 174.672 176.094 0.030 0.000 1.014 95 V CA -0.710 61.612 62.300 0.036 0.000 0.826 95 V CB 1.072 32.922 31.823 0.045 0.000 1.009 95 V HN 0.416 8.595 8.190 -0.019 0.000 0.431 96 V N 8.214 128.158 119.914 0.049 0.000 2.439 96 V HA 0.657 nan 4.120 nan 0.000 0.282 96 V C -1.207 174.923 176.094 0.060 0.000 1.039 96 V CA -1.299 61.039 62.300 0.064 0.000 0.913 96 V CB 0.979 32.862 31.823 0.101 0.000 0.983 96 V HN 0.701 8.923 8.190 0.053 0.000 0.460 97 L N 6.066 127.326 121.223 0.062 0.000 2.276 97 L HA 0.643 nan 4.340 nan 0.000 0.286 97 L C -0.210 176.710 176.870 0.084 0.000 1.024 97 L CA -1.288 53.585 54.840 0.055 0.000 0.826 97 L CB 0.236 42.323 42.059 0.046 0.000 1.211 97 L HN 0.475 8.745 8.230 0.067 0.000 0.422 98 G N 1.906 110.751 108.800 0.074 0.000 2.588 98 G HA2 0.414 nan 3.960 nan 0.000 0.281 98 G HA3 0.414 nan 3.960 nan 0.000 0.281 98 G C -0.400 174.557 174.900 0.095 0.000 1.236 98 G CA -1.085 44.077 45.100 0.103 0.000 0.969 98 G HN 0.423 8.633 8.290 0.045 0.107 0.504 99 G N 0.304 109.170 108.800 0.109 0.000 2.733 99 G HA2 -0.394 nan 3.960 nan 0.000 0.686 99 G HA3 -0.394 nan 3.960 nan 0.000 0.686 99 G C -1.721 173.255 174.900 0.126 0.000 1.373 99 G CA -0.536 44.652 45.100 0.147 0.000 0.838 99 G HN 0.042 8.297 8.290 0.092 0.090 0.588 100 D N 0.266 120.758 120.400 0.154 0.000 2.383 100 D HA 0.092 nan 4.640 nan 0.000 0.248 100 D C 0.380 176.842 176.300 0.271 0.000 1.170 100 D CA -1.605 52.498 54.000 0.172 0.000 0.977 100 D CB 1.286 42.156 40.800 0.117 0.000 1.120 100 D HN -0.277 8.205 8.370 0.187 0.000 0.481 101 H N -1.053 118.154 119.070 0.228 0.000 2.560 101 H HA -0.260 nan 4.556 nan 0.000 0.283 101 H C 2.132 177.613 175.328 0.254 0.000 1.028 101 H CA 1.500 57.684 56.048 0.226 0.000 1.221 101 H CB 0.146 30.064 29.762 0.260 0.000 1.363 101 H HN 0.150 9.002 8.280 0.407 -0.327 0.594 102 S N 1.016 116.944 115.700 0.380 0.000 2.447 102 S HA -0.263 nan 4.470 nan 0.000 0.233 102 S C 1.897 176.623 174.600 0.209 0.000 1.006 102 S CA 2.717 61.081 58.200 0.274 0.000 0.957 102 S CB -0.004 63.358 63.200 0.270 0.000 0.773 102 S HN 0.213 9.025 8.310 0.386 -0.271 0.507 103 M N 0.762 120.488 119.600 0.210 0.000 2.549 103 M HA -0.126 nan 4.480 nan 0.000 0.260 103 M C 1.136 177.550 176.300 0.190 0.000 1.076 103 M CA -0.574 54.803 55.300 0.128 0.000 1.090 103 M CB -1.930 30.739 32.600 0.115 0.000 1.418 103 M HN -0.390 8.028 8.290 0.263 0.030 0.486 104 A N 0.330 123.312 122.820 0.270 0.000 2.067 104 A HA -0.229 nan 4.320 nan 0.000 0.219 104 A C 1.855 179.570 177.584 0.219 0.000 1.158 104 A CA 2.809 55.005 52.037 0.266 0.000 0.661 104 A CB -1.117 18.057 19.000 0.291 0.000 0.801 104 A HN -0.249 7.930 8.150 0.328 0.168 0.452 105 I N -1.380 119.312 120.570 0.203 0.000 2.142 105 I HA -0.576 nan 4.170 nan 0.000 0.240 105 I C 1.788 178.056 176.117 0.251 0.000 1.078 105 I CA 3.950 65.360 61.300 0.184 0.000 1.343 105 I CB -0.325 37.751 38.000 0.126 0.000 1.046 105 I HN -0.279 7.910 8.210 0.198 0.141 0.405 106 G N -2.046 106.916 108.800 0.270 0.000 2.402 106 G HA2 -0.367 nan 3.960 nan 0.000 0.216 106 G HA3 -0.367 nan 3.960 nan 0.000 0.216 106 G C 1.057 176.081 174.900 0.206 0.000 1.162 106 G CA 1.946 47.218 45.100 0.286 0.000 0.777 106 G HN 0.228 8.957 8.290 0.206 -0.315 0.539 107 S N 2.112 117.923 115.700 0.185 0.000 2.353 107 S HA -0.347 nan 4.470 nan 0.000 0.222 107 S C 2.186 176.902 174.600 0.193 0.000 1.035 107 S CA 3.554 61.878 58.200 0.207 0.000 1.025 107 S CB -0.010 63.347 63.200 0.262 0.000 0.902 107 S HN -0.332 8.086 8.310 0.181 0.000 0.440 108 I N 0.971 121.572 120.570 0.053 0.000 2.315 108 I HA -0.451 nan 4.170 nan 0.000 0.248 108 I C 1.756 177.917 176.117 0.073 0.000 1.117 108 I CA 3.569 64.807 61.300 -0.103 0.000 1.404 108 I CB -0.191 37.697 38.000 -0.186 0.000 1.071 108 I HN 0.046 8.199 8.210 0.083 0.107 0.419 109 S N 0.845 116.635 115.700 0.151 0.000 2.353 109 S HA -0.357 nan 4.470 nan 0.000 0.222 109 S C 2.408 177.133 174.600 0.208 0.000 1.035 109 S CA 4.757 63.079 58.200 0.204 0.000 1.025 109 S CB -0.706 62.708 63.200 0.356 0.000 0.902 109 S HN 0.004 8.416 8.310 0.170 0.000 0.440 110 G N -0.264 108.661 108.800 0.209 0.000 2.418 110 G HA2 -0.310 nan 3.960 nan 0.000 0.217 110 G HA3 -0.310 nan 3.960 nan 0.000 0.217 110 G C 0.639 175.664 174.900 0.208 0.000 1.158 110 G CA 1.895 47.093 45.100 0.164 0.000 0.771 110 G HN -0.203 8.217 8.290 0.216 0.000 0.545 111 H N 3.072 122.219 119.070 0.129 0.000 2.321 111 H HA -0.367 nan 4.556 nan 0.000 0.300 111 H C 1.795 177.214 175.328 0.152 0.000 1.087 111 H CA 2.270 58.422 56.048 0.174 0.000 1.319 111 H CB 0.331 30.249 29.762 0.260 0.000 1.379 111 H HN -0.275 8.197 8.280 0.320 0.000 0.501 112 A N -2.657 120.285 122.820 0.203 0.000 2.070 112 A HA -0.186 nan 4.320 nan 0.000 0.220 112 A C 1.521 179.167 177.584 0.102 0.000 1.159 112 A CA 2.200 54.297 52.037 0.100 0.000 0.656 112 A CB -0.792 18.236 19.000 0.047 0.000 0.800 112 A HN 0.111 8.265 8.150 0.186 0.107 0.453 113 R N -2.662 117.904 120.500 0.111 0.000 2.096 113 R HA -0.193 nan 4.340 nan 0.000 0.235 113 R C 1.266 177.581 176.300 0.025 0.000 1.127 113 R CA 2.269 58.411 56.100 0.070 0.000 0.968 113 R CB 0.004 30.348 30.300 0.073 0.000 0.861 113 R HN -0.476 7.751 8.270 0.141 0.128 0.440 114 V N -3.273 116.644 119.914 0.005 0.000 2.599 114 V HA -0.104 nan 4.120 nan 0.000 0.245 114 V C 0.578 176.481 176.094 -0.320 0.000 1.046 114 V CA 2.056 64.254 62.300 -0.169 0.000 1.065 114 V CB 0.761 32.448 31.823 -0.228 0.000 0.703 114 V HN -0.611 7.608 8.190 0.078 0.018 0.464 115 H N -1.890 117.271 119.070 0.152 0.000 2.541 115 H HA 0.451 nan 4.556 nan 0.000 0.246 115 H C -1.701 173.655 175.328 0.047 0.000 1.341 115 H CA -3.221 52.893 56.048 0.110 0.000 1.469 115 H CB 0.329 30.192 29.762 0.170 0.000 1.472 115 H HN -0.306 8.067 8.280 0.155 0.000 0.503 116 P HA -0.172 nan 4.420 nan 0.000 0.222 116 P C -0.561 176.768 177.300 0.048 0.000 1.147 116 P CA 1.423 64.560 63.100 0.062 0.000 0.790 116 P CB 0.110 31.837 31.700 0.045 0.000 0.780 117 D N -4.353 116.086 120.400 0.065 0.000 2.342 117 D HA 0.019 nan 4.640 nan 0.000 0.221 117 D C -0.133 176.180 176.300 0.022 0.000 1.101 117 D CA -1.376 52.646 54.000 0.038 0.000 0.837 117 D CB -1.018 39.806 40.800 0.040 0.000 0.938 117 D HN 0.066 8.451 8.370 0.103 0.046 0.508 118 L N -2.225 119.005 121.223 0.011 0.000 2.479 118 L HA 0.355 nan 4.340 nan 0.000 0.270 118 L C -0.630 176.232 176.870 -0.012 0.000 1.236 118 L CA 0.236 55.057 54.840 -0.032 0.000 0.823 118 L CB 0.095 42.053 42.059 -0.168 0.000 1.098 118 L HN -0.660 7.511 8.230 0.025 0.074 0.500 119 C N -4.072 115.238 119.300 0.017 0.000 2.779 119 C HA 0.758 nan 4.460 nan 0.000 0.314 119 C C -1.074 173.975 174.990 0.099 0.000 1.231 119 C CA -2.779 56.270 59.018 0.052 0.000 1.652 119 C CB 2.851 30.634 27.740 0.070 0.000 2.198 119 C HN 0.065 8.308 8.230 0.022 0.000 0.483 120 V N -0.016 119.967 119.914 0.116 0.000 2.540 120 V HA 0.780 nan 4.120 nan 0.000 0.302 120 V C -1.485 174.715 176.094 0.176 0.000 1.035 120 V CA -1.153 61.254 62.300 0.177 0.000 0.873 120 V CB 2.520 34.453 31.823 0.183 0.000 0.992 120 V HN 0.927 9.067 8.190 0.094 0.106 0.428 121 I N 4.191 124.885 120.570 0.207 0.000 2.354 121 I HA 0.504 nan 4.170 nan 0.000 0.286 121 I C -1.874 174.367 176.117 0.208 0.000 1.007 121 I CA -0.759 60.645 61.300 0.174 0.000 1.167 121 I CB 1.690 39.775 38.000 0.142 0.000 1.320 121 I HN 0.571 8.921 8.210 0.232 0.000 0.458 122 W N 8.623 129.899 121.300 -0.041 0.000 2.291 122 W HA 0.374 nan 4.660 nan 0.000 0.312 122 W C -2.372 174.157 176.519 0.017 0.000 1.061 122 W CA -1.006 56.336 57.345 -0.005 0.000 1.296 122 W CB 1.964 31.336 29.460 -0.147 0.000 1.223 122 W HN 0.929 9.247 8.180 0.230 0.000 0.421 123 V N 9.787 129.629 119.914 -0.120 0.000 2.333 123 V HA 0.424 nan 4.120 nan 0.000 0.274 123 V C -2.126 173.847 176.094 -0.202 0.000 1.028 123 V CA -0.597 61.514 62.300 -0.314 0.000 0.851 123 V CB -0.592 30.599 31.823 -1.054 0.000 1.000 123 V HN 0.413 8.424 8.190 -0.297 0.000 0.456 124 D N 7.760 128.214 120.400 0.090 0.000 2.683 124 D HA 0.278 nan 4.640 nan 0.000 0.246 124 D C -0.977 175.384 176.300 0.101 0.000 1.238 124 D CA -0.526 53.587 54.000 0.188 0.000 0.759 124 D CB 4.361 45.495 40.800 0.556 0.000 1.349 124 D HN -0.076 8.378 8.370 0.140 0.000 0.426 125 A N 0.422 123.207 122.820 -0.059 0.000 2.167 125 A HA 0.037 nan 4.320 nan 0.000 0.214 125 A C -0.815 176.519 177.584 -0.418 0.000 1.151 125 A CA 1.172 53.038 52.037 -0.286 0.000 0.735 125 A CB 1.152 19.878 19.000 -0.458 0.000 0.802 125 A HN 0.183 8.570 8.150 -0.022 -0.251 0.467 126 H N -3.483 115.654 119.070 0.112 0.000 2.731 126 H HA 0.221 nan 4.556 nan 0.000 0.368 126 H C 0.539 175.865 175.328 -0.003 0.000 1.168 126 H CA -1.143 54.927 56.048 0.037 0.000 1.181 126 H CB 2.692 32.495 29.762 0.067 0.000 1.743 126 H HN -0.594 7.906 8.280 0.077 -0.174 0.547 127 T N -3.187 111.303 114.554 -0.107 0.000 3.014 127 T HA -0.197 nan 4.350 nan 0.000 0.263 127 T C 0.707 175.280 174.700 -0.213 0.000 1.078 127 T CA 0.916 62.730 62.100 -0.477 0.000 1.135 127 T CB 0.063 68.540 68.868 -0.652 0.000 0.895 127 T HN 0.659 8.850 8.240 -0.080 0.000 0.480 128 D N -0.472 119.883 120.400 -0.074 0.000 2.723 128 D HA -0.294 nan 4.640 nan 0.000 0.236 128 D C -1.507 174.692 176.300 -0.168 0.000 1.138 128 D CA 1.067 55.022 54.000 -0.077 0.000 0.676 128 D CB -2.027 38.824 40.800 0.085 0.000 1.069 128 D HN -0.154 8.259 8.370 -0.033 -0.063 0.430 129 I N -4.494 115.968 120.570 -0.180 0.000 3.707 129 I HA 0.030 nan 4.170 nan 0.000 0.330 129 I C -1.955 174.055 176.117 -0.178 0.000 1.572 129 I CA -1.393 59.798 61.300 -0.182 0.000 1.104 129 I CB 0.427 38.325 38.000 -0.170 0.000 1.240 129 I HN -0.446 7.939 8.210 -0.175 -0.281 0.475 130 N N 1.995 120.594 118.700 -0.168 0.000 2.513 130 N HA 0.065 nan 4.740 nan 0.000 0.268 130 N C 0.223 175.574 175.510 -0.265 0.000 1.180 130 N CA 0.471 53.418 53.050 -0.171 0.000 0.948 130 N CB 1.366 39.771 38.487 -0.136 0.000 1.083 130 N HN -0.556 7.668 8.380 -0.153 0.064 0.455 131 T N 0.517 114.886 114.554 -0.309 0.000 2.881 131 T HA 0.557 nan 4.350 nan 0.000 0.278 131 T C -0.568 173.878 174.700 -0.424 0.000 0.982 131 T CA -2.497 59.264 62.100 -0.565 0.000 0.989 131 T CB 0.098 68.696 68.868 -0.450 0.000 1.058 131 T HN 0.385 8.495 8.240 -0.217 0.000 0.529 132 P HA -0.092 nan 4.420 nan 0.000 0.221 132 P C 0.436 177.690 177.300 -0.076 0.000 1.145 132 P CA 2.543 65.529 63.100 -0.190 0.000 0.795 132 P CB 0.006 31.661 31.700 -0.074 0.000 0.775 133 L N -4.712 116.460 121.223 -0.084 0.000 2.307 133 L HA -0.090 nan 4.340 nan 0.000 0.211 133 L C 1.393 178.228 176.870 -0.059 0.000 1.099 133 L CA 2.040 56.856 54.840 -0.040 0.000 0.816 133 L CB -0.108 41.947 42.059 -0.006 0.000 0.952 133 L HN -0.569 7.536 8.230 -0.138 0.042 0.455 134 T N -6.402 108.101 114.554 -0.085 0.000 3.057 134 T HA 0.093 nan 4.350 nan 0.000 0.254 134 T C 0.883 175.541 174.700 -0.070 0.000 1.094 134 T CA 0.399 62.453 62.100 -0.075 0.000 1.088 134 T CB 0.615 69.436 68.868 -0.077 0.000 0.934 134 T HN -0.543 7.513 8.240 -0.121 0.112 0.497 135 T N 1.779 116.288 114.554 -0.074 0.000 2.940 135 T HA -0.058 nan 4.350 nan 0.000 0.309 135 T C 0.472 175.150 174.700 -0.036 0.000 1.056 135 T CA 0.714 62.781 62.100 -0.055 0.000 1.137 135 T CB -0.039 68.805 68.868 -0.041 0.000 0.976 135 T HN -0.593 7.595 8.240 -0.088 0.000 0.547 136 S N 2.553 118.235 115.700 -0.029 0.000 2.478 136 S HA -0.011 nan 4.470 nan 0.000 0.222 136 S C -0.706 173.890 174.600 -0.006 0.000 1.008 136 S CA 2.014 60.202 58.200 -0.019 0.000 0.928 136 S CB 0.677 63.866 63.200 -0.019 0.000 0.781 136 S HN 0.663 8.953 8.310 -0.034 0.000 0.518 137 S N -1.445 114.256 115.700 0.002 0.000 2.568 137 S HA 0.225 nan 4.470 nan 0.000 0.293 137 S C -0.001 174.617 174.600 0.031 0.000 1.089 137 S CA -1.371 56.842 58.200 0.022 0.000 0.945 137 S CB 2.516 65.740 63.200 0.039 0.000 1.077 137 S HN -0.799 7.475 8.310 -0.006 0.033 0.485 138 G N -0.480 108.348 108.800 0.046 0.000 3.124 138 G HA2 -0.014 nan 3.960 nan 0.000 0.212 138 G HA3 -0.014 nan 3.960 nan 0.000 0.212 138 G C -0.531 174.426 174.900 0.094 0.000 1.181 138 G CA -0.505 44.634 45.100 0.065 0.000 0.803 138 G HN 0.594 8.910 8.290 0.044 0.000 0.529 139 N N 1.502 120.266 118.700 0.107 0.000 2.434 139 N HA -0.167 nan 4.740 nan 0.000 0.268 139 N C 0.646 176.277 175.510 0.202 0.000 1.256 139 N CA 0.626 53.787 53.050 0.185 0.000 0.914 139 N CB -0.070 38.582 38.487 0.275 0.000 1.088 139 N HN -0.860 7.471 8.380 0.089 0.102 0.478 140 L N 3.843 125.194 121.223 0.214 0.000 2.291 140 L HA -0.211 nan 4.340 nan 0.000 0.214 140 L C 1.646 178.645 176.870 0.214 0.000 1.120 140 L CA 2.587 57.535 54.840 0.180 0.000 0.799 140 L CB -0.260 41.899 42.059 0.167 0.000 0.925 140 L HN 0.488 8.841 8.230 0.205 0.000 0.446 141 H N -2.018 117.120 119.070 0.113 0.000 2.489 141 H HA -0.214 nan 4.556 nan 0.000 0.293 141 H C 1.063 176.470 175.328 0.132 0.000 1.066 141 H CA 1.927 58.065 56.048 0.151 0.000 1.305 141 H CB -0.635 29.218 29.762 0.151 0.000 1.386 141 H HN 0.039 8.518 8.280 0.533 0.121 0.551 142 G N -3.147 105.478 108.800 -0.293 0.000 3.189 142 G HA2 0.148 nan 3.960 nan 0.000 0.225 142 G HA3 0.148 nan 3.960 nan 0.000 0.225 142 G C -0.719 174.110 174.900 -0.120 0.000 1.159 142 G CA -0.359 44.557 45.100 -0.307 0.000 0.763 142 G HN -0.535 7.633 8.290 -0.136 0.041 0.549 143 Q N -1.871 117.916 119.800 -0.022 0.000 2.164 143 Q HA 0.399 nan 4.340 nan 0.000 0.226 143 Q C -1.569 174.498 176.000 0.112 0.000 0.813 143 Q CA -0.357 55.452 55.803 0.009 0.000 0.978 143 Q CB -0.373 28.406 28.738 0.069 0.000 1.149 143 Q HN 0.087 8.176 8.270 0.028 0.198 0.489 144 P HA -0.332 nan 4.420 nan 0.000 0.216 144 P C 1.264 178.624 177.300 0.100 0.000 1.167 144 P CA 3.500 66.689 63.100 0.148 0.000 0.914 144 P CB -0.447 31.390 31.700 0.228 0.000 0.793 145 V N -4.135 115.708 119.914 -0.119 0.000 2.594 145 V HA -0.363 nan 4.120 nan 0.000 0.253 145 V C 1.805 177.839 176.094 -0.099 0.000 1.069 145 V CA 3.267 65.441 62.300 -0.210 0.000 1.082 145 V CB -1.462 30.082 31.823 -0.465 0.000 0.680 145 V HN -0.433 7.634 8.190 -0.206 0.000 0.469 146 A N 0.161 122.914 122.820 -0.110 0.000 1.969 146 A HA -0.145 nan 4.320 nan 0.000 0.218 146 A C 1.041 178.536 177.584 -0.148 0.000 1.169 146 A CA 2.886 54.789 52.037 -0.222 0.000 0.635 146 A CB -0.490 18.202 19.000 -0.513 0.000 0.810 146 A HN -0.274 7.686 8.150 -0.094 0.134 0.445 147 F N -4.422 115.475 119.950 -0.088 0.000 2.558 147 F HA -0.106 nan 4.527 nan 0.000 0.298 147 F C 0.534 176.330 175.800 -0.007 0.000 1.119 147 F CA 2.004 60.007 58.000 0.004 0.000 1.451 147 F CB 0.390 39.329 39.000 -0.101 0.000 1.091 147 F HN -0.606 7.729 8.300 0.255 0.118 0.563 148 L N -3.266 118.038 121.223 0.134 0.000 2.463 148 L HA 0.072 nan 4.340 nan 0.000 0.219 148 L C -0.568 176.315 176.870 0.021 0.000 1.088 148 L CA 0.344 55.223 54.840 0.065 0.000 0.849 148 L CB 0.759 42.847 42.059 0.049 0.000 1.012 148 L HN -0.803 7.316 8.230 0.106 0.174 0.468 149 L N -1.778 119.449 121.223 0.006 0.000 2.410 149 L HA -0.163 nan 4.340 nan 0.000 0.273 149 L C 1.213 178.077 176.870 -0.009 0.000 1.152 149 L CA 0.406 55.239 54.840 -0.011 0.000 0.855 149 L CB -0.026 42.019 42.059 -0.025 0.000 1.129 149 L HN -0.681 7.555 8.230 0.009 0.000 0.463 150 K N 4.444 124.834 120.400 -0.016 0.000 2.097 150 K HA -0.327 nan 4.320 nan 0.000 0.205 150 K C 2.123 178.705 176.600 -0.031 0.000 1.050 150 K CA 3.850 60.123 56.287 -0.024 0.000 0.938 150 K CB 0.021 32.509 32.500 -0.020 0.000 0.718 150 K HN 0.366 8.607 8.250 -0.015 0.000 0.442 151 E N -2.499 117.685 120.200 -0.026 0.000 2.472 151 E HA -0.188 nan 4.350 nan 0.000 0.200 151 E C 0.649 177.235 176.600 -0.024 0.000 1.046 151 E CA 2.218 58.601 56.400 -0.028 0.000 0.871 151 E CB -0.767 28.917 29.700 -0.028 0.000 0.806 151 E HN 0.163 8.488 8.360 -0.022 0.022 0.533 152 L N -2.653 118.562 121.223 -0.013 0.000 2.808 152 L HA 0.166 nan 4.340 nan 0.000 0.246 152 L C -1.036 175.805 176.870 -0.048 0.000 1.153 152 L CA -1.035 53.820 54.840 0.026 0.000 0.956 152 L CB 0.736 42.850 42.059 0.090 0.000 1.270 152 L HN -0.781 7.262 8.230 -0.014 0.179 0.528 153 K N 1.179 121.511 120.400 -0.114 0.000 2.436 153 K HA -0.138 nan 4.320 nan 0.000 0.282 153 K C 0.853 177.303 176.600 -0.251 0.000 1.044 153 K CA 0.717 56.874 56.287 -0.217 0.000 1.028 153 K CB -0.223 32.197 32.500 -0.132 0.000 0.919 153 K HN -0.606 7.530 8.250 -0.072 0.070 0.474 154 G N 6.458 115.017 108.800 -0.402 0.000 2.168 154 G HA2 -0.368 nan 3.960 nan 0.000 0.263 154 G HA3 -0.368 nan 3.960 nan 0.000 0.263 154 G C 0.187 174.952 174.900 -0.226 0.000 0.977 154 G CA 0.724 45.643 45.100 -0.300 0.000 0.659 154 G HN 0.709 8.638 8.290 -0.603 0.000 0.533 155 K N -1.511 118.756 120.400 -0.222 0.000 2.374 155 K HA 0.102 nan 4.320 nan 0.000 0.196 155 K C -0.835 175.812 176.600 0.078 0.000 1.023 155 K CA -0.197 56.071 56.287 -0.033 0.000 1.103 155 K CB 0.692 33.222 32.500 0.050 0.000 0.848 155 K HN -0.333 7.661 8.250 -0.322 0.062 0.528 156 F N -3.054 116.838 119.950 -0.097 0.000 2.628 156 F HA 0.373 nan 4.527 nan 0.000 0.309 156 F C -3.044 172.720 175.800 -0.060 0.000 1.108 156 F CA -4.129 53.816 58.000 -0.091 0.000 0.971 156 F CB 0.060 38.965 39.000 -0.159 0.000 1.279 156 F HN -0.890 7.026 8.300 -0.520 0.072 0.441 157 P HA -0.143 nan 4.420 nan 0.000 0.266 157 P C -1.515 175.844 177.300 0.099 0.000 1.193 157 P CA -0.156 63.035 63.100 0.151 0.000 0.770 157 P CB 0.469 32.369 31.700 0.333 0.000 0.836 158 D N 0.649 121.041 120.400 -0.014 0.000 2.425 158 D HA -0.086 nan 4.640 nan 0.000 0.247 158 D C -0.522 175.659 176.300 -0.199 0.000 1.147 158 D CA 0.596 54.552 54.000 -0.074 0.000 0.879 158 D CB 0.590 41.353 40.800 -0.063 0.000 1.179 158 D HN -0.037 8.333 8.370 0.001 0.000 0.456 159 V N 3.536 123.359 119.914 -0.151 0.000 2.612 159 V HA 0.336 nan 4.120 nan 0.000 0.301 159 V C -1.499 174.530 176.094 -0.108 0.000 1.046 159 V CA -3.341 58.717 62.300 -0.402 0.000 0.946 159 V CB 1.520 33.312 31.823 -0.052 0.000 1.003 159 V HN 0.015 8.233 8.190 0.046 0.000 0.459 160 P HA -0.033 nan 4.420 nan 0.000 0.266 160 P C -0.501 176.856 177.300 0.095 0.000 1.215 160 P CA 0.896 63.987 63.100 -0.015 0.000 0.763 160 P CB 0.000 31.703 31.700 0.004 0.000 0.806 161 G N 1.849 110.674 108.800 0.041 0.000 2.195 161 G HA2 -0.314 nan 3.960 nan 0.000 0.224 161 G HA3 -0.314 nan 3.960 nan 0.000 0.224 161 G C -0.267 174.475 174.900 -0.264 0.000 0.990 161 G CA 0.300 45.341 45.100 -0.098 0.000 0.639 161 G HN 0.461 8.780 8.290 0.048 0.000 0.514 162 F N -0.784 119.162 119.950 -0.006 0.000 2.654 162 F HA 0.263 nan 4.527 nan 0.000 0.303 162 F C 0.503 176.127 175.800 -0.292 0.000 1.099 162 F CA -1.122 56.747 58.000 -0.218 0.000 1.270 162 F CB 0.306 39.248 39.000 -0.097 0.000 1.024 162 F HN -0.511 7.879 8.300 0.245 0.057 0.548 163 S N 1.198 116.914 115.700 0.027 0.000 2.469 163 S HA -0.263 nan 4.470 nan 0.000 0.238 163 S C 0.981 175.602 174.600 0.035 0.000 0.998 163 S CA 2.606 60.822 58.200 0.027 0.000 0.957 163 S CB -0.850 62.388 63.200 0.064 0.000 0.764 163 S HN 0.261 8.621 8.310 0.085 0.000 0.514 164 W N -2.878 118.447 121.300 0.043 0.000 2.678 164 W HA 0.095 nan 4.660 nan 0.000 0.256 164 W C -0.491 176.063 176.519 0.057 0.000 1.280 164 W CA -1.311 56.051 57.345 0.028 0.000 1.345 164 W CB -0.141 29.315 29.460 -0.007 0.000 1.118 164 W HN -0.663 7.513 8.180 0.074 0.048 0.629 165 V N 1.137 120.646 119.914 -0.675 0.000 2.637 165 V HA -0.047 nan 4.120 nan 0.000 0.296 165 V C 0.281 176.274 176.094 -0.168 0.000 1.046 165 V CA 1.434 63.358 62.300 -0.625 0.000 1.066 165 V CB 0.095 31.495 31.823 -0.705 0.000 0.968 165 V HN -0.595 6.938 8.190 -0.826 0.161 0.483 166 T N 8.204 122.721 114.554 -0.061 0.000 2.847 166 T HA 0.374 nan 4.350 nan 0.000 0.291 166 T C -2.379 172.321 174.700 -0.000 0.000 0.998 166 T CA -2.640 59.455 62.100 -0.009 0.000 0.967 166 T CB 0.998 69.887 68.868 0.035 0.000 0.954 166 T HN -0.059 8.158 8.240 -0.039 0.000 0.441 167 P HA -0.052 nan 4.420 nan 0.000 0.257 167 P C -1.007 176.297 177.300 0.007 0.000 1.189 167 P CA 0.270 63.370 63.100 0.001 0.000 0.780 167 P CB 0.138 31.827 31.700 -0.017 0.000 0.772 168 C N 1.300 120.610 119.300 0.017 0.000 2.558 168 C HA 0.299 nan 4.460 nan 0.000 0.288 168 C C -0.142 174.852 174.990 0.007 0.000 1.338 168 C CA -0.595 58.434 59.018 0.018 0.000 1.760 168 C CB 0.326 28.085 27.740 0.032 0.000 2.159 168 C HN 0.327 8.570 8.230 0.022 0.000 0.518 169 I N 0.306 120.876 120.570 0.000 0.000 2.693 169 I HA 0.548 nan 4.170 nan 0.000 0.303 169 I C -1.909 174.202 176.117 -0.010 0.000 1.025 169 I CA -2.414 58.882 61.300 -0.006 0.000 1.086 169 I CB 2.345 40.339 38.000 -0.010 0.000 1.268 169 I HN -0.681 7.531 8.210 0.003 0.000 0.440 170 S N 3.344 119.038 115.700 -0.010 0.000 2.730 170 S HA 0.281 nan 4.470 nan 0.000 0.284 170 S C 1.268 175.866 174.600 -0.005 0.000 1.153 170 S CA -1.826 56.368 58.200 -0.010 0.000 0.995 170 S CB 2.271 65.465 63.200 -0.010 0.000 1.058 170 S HN -0.148 8.409 8.310 -0.008 -0.251 0.552 171 A N -0.099 122.721 122.820 -0.000 0.000 2.019 171 A HA -0.173 nan 4.320 nan 0.000 0.219 171 A C 1.809 179.430 177.584 0.062 0.000 1.164 171 A CA 2.887 54.934 52.037 0.017 0.000 0.644 171 A CB -0.503 18.503 19.000 0.010 0.000 0.805 171 A HN 0.378 8.913 8.150 -0.005 -0.388 0.449 172 K N -3.899 116.531 120.400 0.050 0.000 2.432 172 K HA -0.136 nan 4.320 nan 0.000 0.196 172 K C 0.286 176.909 176.600 0.038 0.000 1.038 172 K CA 0.999 57.322 56.287 0.060 0.000 0.986 172 K CB -0.465 32.019 32.500 -0.027 0.000 0.782 172 K HN -0.607 7.625 8.250 0.021 0.030 0.485 173 D N -2.579 117.845 120.400 0.040 0.000 2.363 173 D HA 0.137 nan 4.640 nan 0.000 0.214 173 D C -1.519 174.823 176.300 0.069 0.000 1.093 173 D CA 0.308 54.330 54.000 0.036 0.000 0.837 173 D CB 1.515 42.319 40.800 0.008 0.000 0.948 173 D HN -0.346 7.863 8.370 0.031 0.180 0.507 174 I N -1.155 119.460 120.570 0.076 0.000 2.569 174 I HA 0.624 nan 4.170 nan 0.000 0.296 174 I C -2.967 173.168 176.117 0.031 0.000 1.028 174 I CA -1.021 60.280 61.300 0.001 0.000 1.082 174 I CB 2.871 40.770 38.000 -0.169 0.000 1.264 174 I HN -0.925 7.293 8.210 0.101 0.053 0.429 175 V N 5.718 125.633 119.914 0.002 0.000 2.623 175 V HA 0.449 nan 4.120 nan 0.000 0.304 175 V C -1.575 174.555 176.094 0.060 0.000 1.054 175 V CA -1.313 61.028 62.300 0.067 0.000 0.882 175 V CB 2.942 34.873 31.823 0.180 0.000 1.002 175 V HN 0.328 8.519 8.190 0.003 0.000 0.424 176 Y N 6.106 126.515 120.300 0.181 0.000 2.334 176 Y HA 0.686 nan 4.550 nan 0.000 0.328 176 Y C -0.660 175.388 175.900 0.246 0.000 1.130 176 Y CA -1.009 57.219 58.100 0.214 0.000 1.163 176 Y CB 2.345 40.892 38.460 0.145 0.000 1.207 176 Y HN -0.273 8.208 8.280 0.336 0.000 0.471 177 I N 1.382 122.179 120.570 0.379 0.000 2.512 177 I HA 0.273 nan 4.170 nan 0.000 0.287 177 I C -0.698 175.512 176.117 0.154 0.000 1.069 177 I CA -0.568 60.880 61.300 0.247 0.000 1.056 177 I CB 2.144 40.208 38.000 0.106 0.000 1.229 177 I HN 0.656 9.105 8.210 0.398 0.000 0.429 178 G N 4.376 113.264 108.800 0.145 0.000 2.184 178 G HA2 -0.319 nan 3.960 nan 0.000 0.206 178 G HA3 -0.319 nan 3.960 nan 0.000 0.206 178 G C -0.918 174.014 174.900 0.053 0.000 0.995 178 G CA -0.255 44.892 45.100 0.078 0.000 0.651 178 G HN 0.786 9.193 8.290 0.194 0.000 0.511 179 L N 1.402 122.666 121.223 0.069 0.000 2.578 179 L HA -0.278 nan 4.340 nan 0.000 0.279 179 L C -0.451 176.399 176.870 -0.033 0.000 1.227 179 L CA 1.207 56.036 54.840 -0.018 0.000 0.900 179 L CB -0.617 41.401 42.059 -0.069 0.000 1.144 179 L HN -0.846 7.464 8.230 0.133 0.000 0.496 180 R N 1.601 122.052 120.500 -0.082 0.000 2.425 180 R HA 0.182 nan 4.340 nan 0.000 0.299 180 R C -0.750 175.506 176.300 -0.073 0.000 0.830 180 R CA 0.017 56.079 56.100 -0.065 0.000 1.052 180 R CB 2.004 32.279 30.300 -0.042 0.000 1.747 180 R HN 0.801 8.899 8.270 -0.124 0.097 0.472 181 D N 1.417 121.764 120.400 -0.088 0.000 2.429 181 D HA 0.108 nan 4.640 nan 0.000 0.255 181 D C -1.883 174.440 176.300 0.038 0.000 1.257 181 D CA 0.245 54.243 54.000 -0.004 0.000 0.890 181 D CB 1.329 42.171 40.800 0.069 0.000 1.267 181 D HN -0.220 8.075 8.370 -0.125 0.000 0.521 182 V N 1.582 121.473 119.914 -0.037 0.000 2.384 182 V HA 0.172 nan 4.120 nan 0.000 0.287 182 V C -0.093 175.974 176.094 -0.044 0.000 1.020 182 V CA -1.505 60.759 62.300 -0.060 0.000 0.850 182 V CB 2.114 33.862 31.823 -0.124 0.000 0.987 182 V HN -0.242 7.910 8.190 -0.063 0.000 0.436 183 D N 8.249 128.631 120.400 -0.031 0.000 2.368 183 D HA 0.296 nan 4.640 nan 0.000 0.240 183 D C -0.645 175.653 176.300 -0.003 0.000 1.169 183 D CA -1.391 52.595 54.000 -0.024 0.000 0.906 183 D CB 0.207 40.987 40.800 -0.033 0.000 1.187 183 D HN -0.042 8.639 8.370 -0.037 -0.332 0.435 184 P HA -0.134 nan 4.420 nan 0.000 0.215 184 P C 1.063 178.406 177.300 0.072 0.000 1.153 184 P CA 2.282 65.405 63.100 0.038 0.000 0.853 184 P CB 0.233 31.936 31.700 0.005 0.000 0.788 185 G N -2.349 106.464 108.800 0.021 0.000 2.459 185 G HA2 -0.403 nan 3.960 nan 0.000 0.217 185 G HA3 -0.403 nan 3.960 nan 0.000 0.217 185 G C 1.155 176.086 174.900 0.052 0.000 1.183 185 G CA 1.913 47.029 45.100 0.027 0.000 0.776 185 G HN 0.491 8.778 8.290 -0.005 0.000 0.552 186 E N 1.882 122.076 120.200 -0.010 0.000 2.058 186 E HA -0.470 nan 4.350 nan 0.000 0.194 186 E C 1.900 178.452 176.600 -0.079 0.000 0.997 186 E CA 3.500 59.860 56.400 -0.067 0.000 0.801 186 E CB -0.521 29.114 29.700 -0.109 0.000 0.746 186 E HN -0.047 8.299 8.360 -0.023 0.000 0.450 187 H N 0.454 119.455 119.070 -0.114 0.000 2.387 187 H HA -0.327 nan 4.556 nan 0.000 0.299 187 H C 2.019 177.295 175.328 -0.085 0.000 1.090 187 H CA 3.551 59.512 56.048 -0.145 0.000 1.332 187 H CB 0.601 30.293 29.762 -0.115 0.000 1.386 187 H HN -0.194 8.137 8.280 0.085 0.000 0.516 188 Y N 0.592 120.778 120.300 -0.188 0.000 2.145 188 Y HA -0.399 nan 4.550 nan 0.000 0.286 188 Y C 1.731 177.514 175.900 -0.194 0.000 1.145 188 Y CA 3.566 61.554 58.100 -0.187 0.000 1.148 188 Y CB -0.278 38.129 38.460 -0.089 0.000 0.981 188 Y HN -0.220 8.060 8.280 0.158 0.095 0.507 189 I N -0.732 119.725 120.570 -0.189 0.000 2.099 189 I HA -0.670 nan 4.170 nan 0.000 0.239 189 I C 1.770 177.726 176.117 -0.268 0.000 1.066 189 I CA 4.497 65.664 61.300 -0.223 0.000 1.324 189 I CB 0.014 37.955 38.000 -0.099 0.000 1.037 189 I HN -0.245 7.890 8.210 -0.000 0.075 0.401 190 I N -3.238 117.175 120.570 -0.260 0.000 2.286 190 I HA -0.557 nan 4.170 nan 0.000 0.248 190 I C 1.631 177.611 176.117 -0.228 0.000 1.115 190 I CA 4.080 65.247 61.300 -0.222 0.000 1.392 190 I CB -0.540 37.289 38.000 -0.283 0.000 1.065 190 I HN -0.048 8.006 8.210 -0.261 0.000 0.418 191 K N -0.233 119.948 120.400 -0.365 0.000 2.001 191 K HA -0.186 nan 4.320 nan 0.000 0.208 191 K C 3.543 179.981 176.600 -0.270 0.000 1.048 191 K CA 2.600 58.703 56.287 -0.306 0.000 0.932 191 K CB -0.942 31.308 32.500 -0.418 0.000 0.715 191 K HN -0.396 7.564 8.250 -0.483 0.000 0.437 192 T N 2.956 117.266 114.554 -0.407 0.000 2.788 192 T HA -0.221 nan 4.350 nan 0.000 0.268 192 T C 1.544 176.114 174.700 -0.216 0.000 1.044 192 T CA 3.614 65.490 62.100 -0.373 0.000 1.139 192 T CB -0.169 68.325 68.868 -0.624 0.000 0.867 192 T HN 0.014 7.923 8.240 -0.552 0.000 0.454 193 L N -2.617 118.494 121.223 -0.186 0.000 2.554 193 L HA 0.024 nan 4.340 nan 0.000 0.226 193 L C -0.392 176.443 176.870 -0.058 0.000 1.137 193 L CA -0.366 54.413 54.840 -0.103 0.000 0.863 193 L CB 0.444 42.453 42.059 -0.083 0.000 0.985 193 L HN 0.009 8.102 8.230 -0.229 0.000 0.451 194 G N -2.251 106.511 108.800 -0.063 0.000 2.221 194 G HA2 -0.442 nan 3.960 nan 0.000 0.265 194 G HA3 -0.442 nan 3.960 nan 0.000 0.265 194 G C -0.103 174.807 174.900 0.016 0.000 1.041 194 G CA 0.293 45.379 45.100 -0.024 0.000 0.807 194 G HN -0.696 7.360 8.290 -0.103 0.172 0.502 195 I N -0.158 120.434 120.570 0.037 0.000 2.517 195 I HA -0.293 nan 4.170 nan 0.000 0.285 195 I C -0.710 175.462 176.117 0.092 0.000 1.106 195 I CA 0.358 61.710 61.300 0.087 0.000 1.402 195 I CB 0.390 38.467 38.000 0.127 0.000 1.399 195 I HN -0.533 7.683 8.210 0.010 0.000 0.535 196 K N 9.189 129.541 120.400 -0.079 0.000 2.412 196 K HA -0.079 nan 4.320 nan 0.000 0.281 196 K C -1.725 174.771 176.600 -0.174 0.000 1.027 196 K CA 0.342 56.395 56.287 -0.391 0.000 0.989 196 K CB 0.620 32.547 32.500 -0.955 0.000 0.935 196 K HN 0.338 8.570 8.250 -0.031 0.000 0.475 197 Y N -0.885 119.183 120.300 -0.387 0.000 2.597 197 Y HA 0.642 nan 4.550 nan 0.000 0.340 197 Y C -1.646 173.924 175.900 -0.550 0.000 1.097 197 Y CA -2.665 55.297 58.100 -0.231 0.000 1.037 197 Y CB 3.522 41.952 38.460 -0.050 0.000 1.305 197 Y HN -0.512 7.149 8.280 -1.030 0.000 0.463 198 F N 2.392 122.409 119.950 0.111 0.000 2.646 198 F HA 0.286 nan 4.527 nan 0.000 0.364 198 F C -0.975 174.910 175.800 0.143 0.000 1.137 198 F CA -1.314 56.707 58.000 0.035 0.000 1.085 198 F CB 1.521 40.512 39.000 -0.016 0.000 1.331 198 F HN 0.543 9.064 8.300 0.368 0.000 0.472 199 S N 3.697 119.582 115.700 0.308 0.000 2.641 199 S HA 0.460 nan 4.470 nan 0.000 0.261 199 S C 1.384 176.072 174.600 0.147 0.000 1.257 199 S CA -0.872 57.453 58.200 0.208 0.000 0.983 199 S CB 1.234 64.540 63.200 0.176 0.000 0.990 199 S HN 0.593 9.342 8.310 0.293 -0.263 0.572 200 M N -0.225 119.428 119.600 0.089 0.000 2.267 200 M HA -0.227 nan 4.480 nan 0.000 0.263 200 M C 1.965 178.305 176.300 0.067 0.000 1.063 200 M CA 1.878 57.219 55.300 0.068 0.000 1.090 200 M CB -1.872 30.753 32.600 0.043 0.000 1.392 200 M HN 0.566 8.895 8.290 0.065 0.000 0.422 201 T N -1.323 113.272 114.554 0.069 0.000 2.904 201 T HA -0.234 nan 4.350 nan 0.000 0.267 201 T C 2.133 176.872 174.700 0.066 0.000 1.059 201 T CA 4.474 66.608 62.100 0.057 0.000 1.137 201 T CB -0.535 68.359 68.868 0.044 0.000 0.879 201 T HN -0.322 7.936 8.240 0.074 0.026 0.467 202 E N 1.271 121.531 120.200 0.101 0.000 2.158 202 E HA -0.115 nan 4.350 nan 0.000 0.191 202 E C 2.054 178.727 176.600 0.121 0.000 0.982 202 E CA 2.634 59.111 56.400 0.128 0.000 0.823 202 E CB -0.521 29.306 29.700 0.212 0.000 0.766 202 E HN -0.452 7.887 8.360 0.122 0.095 0.468 203 V N 1.310 121.287 119.914 0.105 0.000 2.295 203 V HA -0.439 nan 4.120 nan 0.000 0.246 203 V C 2.068 178.171 176.094 0.015 0.000 1.049 203 V CA 4.652 66.975 62.300 0.038 0.000 1.024 203 V CB -0.933 30.912 31.823 0.037 0.000 0.648 203 V HN -0.262 7.990 8.190 0.125 0.013 0.447 204 D N -0.876 119.540 120.400 0.028 0.000 2.117 204 D HA -0.185 nan 4.640 nan 0.000 0.197 204 D C 1.718 178.025 176.300 0.010 0.000 0.987 204 D CA 3.037 57.047 54.000 0.016 0.000 0.829 204 D CB -0.394 40.420 40.800 0.022 0.000 0.961 204 D HN -0.070 8.326 8.370 0.042 0.000 0.460 205 K N -0.962 119.450 120.400 0.020 0.000 2.025 205 K HA -0.176 nan 4.320 nan 0.000 0.207 205 K C 1.741 178.345 176.600 0.007 0.000 1.049 205 K CA 2.524 58.821 56.287 0.016 0.000 0.933 205 K CB 0.618 33.133 32.500 0.025 0.000 0.714 205 K HN -0.604 7.666 8.250 0.033 0.000 0.438 206 L N -5.258 115.971 121.223 0.009 0.000 2.298 206 L HA 0.038 nan 4.340 nan 0.000 0.209 206 L C 0.148 176.990 176.870 -0.047 0.000 1.084 206 L CA 0.241 55.074 54.840 -0.011 0.000 0.816 206 L CB 1.138 43.197 42.059 0.001 0.000 0.967 206 L HN -0.266 7.871 8.230 0.023 0.107 0.460 207 G N -2.717 106.048 108.800 -0.058 0.000 2.785 207 G HA2 -0.255 nan 3.960 nan 0.000 0.686 207 G HA3 -0.255 nan 3.960 nan 0.000 0.686 207 G C -0.101 174.712 174.900 -0.146 0.000 1.155 207 G CA -0.600 44.443 45.100 -0.096 0.000 0.760 207 G HN -0.410 7.751 8.290 -0.038 0.107 0.624 208 I N 1.659 122.117 120.570 -0.187 0.000 2.335 208 I HA -0.305 nan 4.170 nan 0.000 0.251 208 I C 1.155 177.120 176.117 -0.253 0.000 1.129 208 I CA 1.488 62.660 61.300 -0.215 0.000 1.402 208 I CB -0.244 37.641 38.000 -0.193 0.000 1.069 208 I HN 0.612 8.715 8.210 -0.179 0.000 0.424 209 G N -2.071 106.510 108.800 -0.366 0.000 2.446 209 G HA2 -0.332 nan 3.960 nan 0.000 0.217 209 G HA3 -0.332 nan 3.960 nan 0.000 0.217 209 G C 1.393 176.248 174.900 -0.075 0.000 1.168 209 G CA 2.251 47.209 45.100 -0.235 0.000 0.771 209 G HN 0.268 8.302 8.290 -0.393 0.020 0.551 210 K N 1.261 121.593 120.400 -0.113 0.000 2.155 210 K HA -0.078 nan 4.320 nan 0.000 0.203 210 K C 2.161 178.644 176.600 -0.195 0.000 1.052 210 K CA 1.520 57.751 56.287 -0.095 0.000 0.948 210 K CB -0.318 32.145 32.500 -0.062 0.000 0.728 210 K HN -0.669 7.501 8.250 -0.134 0.000 0.448 211 V N 1.134 120.862 119.914 -0.310 0.000 2.332 211 V HA -0.435 nan 4.120 nan 0.000 0.248 211 V C 2.202 177.891 176.094 -0.676 0.000 1.055 211 V CA 4.827 66.715 62.300 -0.687 0.000 1.038 211 V CB -0.668 30.767 31.823 -0.646 0.000 0.651 211 V HN -0.362 7.606 8.190 -0.242 0.077 0.450 212 M N -2.819 116.543 119.600 -0.396 0.000 2.229 212 M HA -0.326 nan 4.480 nan 0.000 0.264 212 M C 2.373 178.397 176.300 -0.460 0.000 1.063 212 M CA 1.650 56.658 55.300 -0.487 0.000 1.114 212 M CB -1.742 30.709 32.600 -0.249 0.000 1.387 212 M HN -0.156 7.987 8.290 -0.246 0.000 0.420 213 E N 0.828 120.935 120.200 -0.154 0.000 2.051 213 E HA -0.384 nan 4.350 nan 0.000 0.192 213 E C 2.374 178.983 176.600 0.016 0.000 0.991 213 E CA 3.513 59.923 56.400 0.016 0.000 0.799 213 E CB -0.236 29.483 29.700 0.032 0.000 0.748 213 E HN -0.485 7.714 8.360 -0.130 0.083 0.449 214 E N -1.878 118.288 120.200 -0.056 0.000 2.152 214 E HA -0.266 nan 4.350 nan 0.000 0.192 214 E C 2.657 179.338 176.600 0.135 0.000 0.983 214 E CA 2.946 59.386 56.400 0.067 0.000 0.818 214 E CB 0.153 29.945 29.700 0.152 0.000 0.758 214 E HN -0.073 8.199 8.360 -0.146 0.000 0.467 215 T N -0.257 114.267 114.554 -0.050 0.000 2.821 215 T HA -0.153 nan 4.350 nan 0.000 0.267 215 T C 1.922 176.729 174.700 0.178 0.000 1.046 215 T CA 4.038 66.187 62.100 0.081 0.000 1.139 215 T CB -0.590 68.218 68.868 -0.100 0.000 0.871 215 T HN -0.149 7.904 8.240 -0.311 0.000 0.454 216 F N 1.767 121.781 119.950 0.107 0.000 2.113 216 F HA -0.136 nan 4.527 nan 0.000 0.297 216 F C 1.860 177.716 175.800 0.095 0.000 1.103 216 F CA 0.686 58.735 58.000 0.083 0.000 1.248 216 F CB -0.811 38.213 39.000 0.039 0.000 0.999 216 F HN -0.079 8.095 8.300 -0.210 0.000 0.475 217 S N -0.201 115.671 115.700 0.288 0.000 2.447 217 S HA -0.372 nan 4.470 nan 0.000 0.233 217 S C 2.108 176.831 174.600 0.205 0.000 1.006 217 S CA 3.343 61.663 58.200 0.199 0.000 0.957 217 S CB -0.426 62.868 63.200 0.157 0.000 0.773 217 S HN -0.029 8.441 8.310 0.267 0.000 0.507 218 Y N 3.587 123.958 120.300 0.119 0.000 2.206 218 Y HA -0.225 nan 4.550 nan 0.000 0.292 218 Y C 0.133 176.085 175.900 0.087 0.000 1.123 218 Y CA 3.182 61.337 58.100 0.093 0.000 1.142 218 Y CB 0.619 39.140 38.460 0.102 0.000 1.006 218 Y HN -0.675 7.705 8.280 0.370 0.121 0.518 219 L N -4.521 116.802 121.223 0.167 0.000 2.162 219 L HA -0.150 nan 4.340 nan 0.000 0.205 219 L C 1.764 178.649 176.870 0.024 0.000 1.086 219 L CA 2.433 57.302 54.840 0.048 0.000 0.778 219 L CB 0.699 42.879 42.059 0.202 0.000 0.928 219 L HN -0.177 8.263 8.230 0.349 0.000 0.446 220 L N -4.876 116.396 121.223 0.080 0.000 2.728 220 L HA 0.252 nan 4.340 nan 0.000 0.238 220 L C 1.467 178.347 176.870 0.016 0.000 1.143 220 L CA -0.347 54.513 54.840 0.032 0.000 0.937 220 L CB -1.067 41.003 42.059 0.018 0.000 1.225 220 L HN 0.656 8.873 8.230 0.155 0.106 0.507 221 G N 0.527 109.340 108.800 0.023 0.000 2.446 221 G HA2 -0.345 nan 3.960 nan 0.000 0.217 221 G HA3 -0.345 nan 3.960 nan 0.000 0.217 221 G C 0.807 175.704 174.900 -0.005 0.000 1.168 221 G CA 2.310 47.421 45.100 0.018 0.000 0.771 221 G HN -0.298 8.009 8.290 0.029 0.000 0.551 222 R N -1.302 119.183 120.500 -0.024 0.000 2.064 222 R HA 0.028 nan 4.340 nan 0.000 0.221 222 R C -0.033 176.254 176.300 -0.022 0.000 1.136 222 R CA 1.165 57.250 56.100 -0.025 0.000 0.980 222 R CB 0.597 30.874 30.300 -0.038 0.000 0.876 222 R HN 0.012 8.258 8.270 -0.040 0.000 0.437 223 K N -1.410 118.975 120.400 -0.025 0.000 2.375 223 K HA 0.176 nan 4.320 nan 0.000 0.249 223 K C -1.570 175.017 176.600 -0.022 0.000 0.942 223 K CA -1.309 54.965 56.287 -0.021 0.000 0.806 223 K CB 1.804 34.292 32.500 -0.019 0.000 1.227 223 K HN -0.074 8.157 8.250 -0.032 0.000 0.430 224 K N 1.729 122.114 120.400 -0.024 0.000 2.258 224 K HA 0.075 nan 4.320 nan 0.000 0.284 224 K C -0.843 175.741 176.600 -0.027 0.000 1.051 224 K CA -0.768 55.498 56.287 -0.035 0.000 0.923 224 K CB 0.463 32.937 32.500 -0.044 0.000 1.046 224 K HN 0.124 8.361 8.250 -0.022 0.000 0.474 225 R N 2.537 123.020 120.500 -0.027 0.000 2.855 225 R HA 0.412 nan 4.340 nan 0.000 0.266 225 R C -2.679 173.602 176.300 -0.032 0.000 1.034 225 R CA -3.155 52.933 56.100 -0.020 0.000 0.944 225 R CB -0.798 29.499 30.300 -0.006 0.000 1.219 225 R HN 0.004 8.256 8.270 -0.030 0.000 0.474 226 P HA 0.111 nan 4.420 nan 0.000 0.269 226 P C -1.408 175.895 177.300 0.005 0.000 1.209 226 P CA -0.018 63.047 63.100 -0.059 0.000 0.776 226 P CB 0.405 32.020 31.700 -0.141 0.000 0.876 227 I N 1.292 121.888 120.570 0.042 0.000 2.404 227 I HA 0.429 nan 4.170 nan 0.000 0.293 227 I C -1.729 174.477 176.117 0.149 0.000 0.992 227 I CA -0.951 60.401 61.300 0.088 0.000 1.149 227 I CB 2.751 40.798 38.000 0.079 0.000 1.315 227 I HN 0.288 8.515 8.210 0.028 0.000 0.446 228 H N 8.089 127.216 119.070 0.096 0.000 2.511 228 H HA 0.559 nan 4.556 nan 0.000 0.328 228 H C -2.288 173.119 175.328 0.132 0.000 1.044 228 H CA -1.643 54.498 56.048 0.155 0.000 1.212 228 H CB 2.446 32.275 29.762 0.111 0.000 1.428 228 H HN 0.656 9.064 8.280 0.213 0.000 0.483 229 L N 7.510 128.705 121.223 -0.045 0.000 2.276 229 L HA 0.566 nan 4.340 nan 0.000 0.286 229 L C -2.792 174.111 176.870 0.055 0.000 1.024 229 L CA -1.249 53.628 54.840 0.062 0.000 0.826 229 L CB 2.491 44.577 42.059 0.044 0.000 1.211 229 L HN 0.640 8.712 8.230 -0.263 0.000 0.422 230 S N 6.931 122.696 115.700 0.107 0.000 2.438 230 S HA 0.382 nan 4.470 nan 0.000 0.316 230 S C -2.030 172.477 174.600 -0.154 0.000 1.084 230 S CA -1.297 56.894 58.200 -0.015 0.000 1.107 230 S CB 0.848 63.928 63.200 -0.200 0.000 0.981 230 S HN 0.235 8.620 8.310 0.123 0.000 0.466 231 F N 8.516 128.335 119.950 -0.219 0.000 2.347 231 F HA 0.422 nan 4.527 nan 0.000 0.366 231 F C -2.521 173.117 175.800 -0.270 0.000 1.107 231 F CA -1.886 55.995 58.000 -0.197 0.000 1.058 231 F CB 2.731 41.657 39.000 -0.124 0.000 1.236 231 F HN 0.785 9.009 8.300 0.064 0.114 0.456 232 D N 8.067 128.414 120.400 -0.089 0.000 2.316 232 D HA 0.186 nan 4.640 nan 0.000 0.245 232 D C 0.514 176.946 176.300 0.220 0.000 1.171 232 D CA -0.729 53.243 54.000 -0.047 0.000 0.856 232 D CB 1.461 42.303 40.800 0.070 0.000 1.090 232 D HN 0.507 8.734 8.370 -0.238 0.000 0.476 233 V N 6.134 126.183 119.914 0.225 0.000 2.794 233 V HA -0.390 nan 4.120 nan 0.000 0.260 233 V C 0.746 176.976 176.094 0.226 0.000 1.103 233 V CA 2.863 65.311 62.300 0.246 0.000 1.125 233 V CB -0.194 31.701 31.823 0.122 0.000 0.702 233 V HN 0.244 8.504 8.190 0.117 0.000 0.494 234 D N -1.578 118.940 120.400 0.197 0.000 2.363 234 D HA -0.082 nan 4.640 nan 0.000 0.226 234 D C 2.052 178.432 176.300 0.133 0.000 1.020 234 D CA 1.160 55.267 54.000 0.178 0.000 0.892 234 D CB -1.312 39.621 40.800 0.221 0.000 0.900 234 D HN -0.014 8.774 8.370 0.193 -0.302 0.531 235 G N -0.816 108.066 108.800 0.137 0.000 2.448 235 G HA2 -0.140 nan 3.960 nan 0.000 0.218 235 G HA3 -0.140 nan 3.960 nan 0.000 0.218 235 G C -0.854 174.117 174.900 0.119 0.000 1.135 235 G CA 0.683 45.822 45.100 0.064 0.000 0.784 235 G HN 0.179 8.391 8.290 0.185 0.189 0.543 236 L N -1.365 119.984 121.223 0.208 0.000 2.421 236 L HA 0.192 nan 4.340 nan 0.000 0.263 236 L C -0.362 176.658 176.870 0.250 0.000 1.122 236 L CA -0.979 54.010 54.840 0.248 0.000 0.804 236 L CB 0.601 42.838 42.059 0.296 0.000 1.150 236 L HN -0.779 7.570 8.230 0.245 0.028 0.457 237 D N 2.752 123.346 120.400 0.323 0.000 2.449 237 D HA -0.029 nan 4.640 nan 0.000 0.236 237 D C -0.261 176.131 176.300 0.154 0.000 1.149 237 D CA -0.178 53.956 54.000 0.222 0.000 0.878 237 D CB 1.300 42.242 40.800 0.237 0.000 1.198 237 D HN 0.127 8.745 8.370 0.412 0.000 0.446 238 P HA -0.208 nan 4.420 nan 0.000 0.223 238 P C -0.638 176.625 177.300 -0.061 0.000 1.144 238 P CA 1.582 64.696 63.100 0.024 0.000 0.783 238 P CB -0.056 31.653 31.700 0.014 0.000 0.771 239 V N -4.781 115.000 119.914 -0.220 0.000 2.667 239 V HA -0.228 nan 4.120 nan 0.000 0.252 239 V C 1.809 177.610 176.094 -0.489 0.000 1.065 239 V CA 3.471 65.505 62.300 -0.443 0.000 1.083 239 V CB -0.158 31.238 31.823 -0.710 0.000 0.692 239 V HN -0.445 7.825 8.190 -0.209 -0.205 0.468 240 F N -3.693 116.301 119.950 0.074 0.000 2.437 240 F HA 0.079 nan 4.527 nan 0.000 0.288 240 F C 0.277 176.135 175.800 0.096 0.000 1.085 240 F CA 1.655 59.715 58.000 0.100 0.000 1.430 240 F CB 0.999 40.099 39.000 0.168 0.000 1.120 240 F HN -0.303 7.770 8.300 -0.153 0.135 0.556 241 T N -4.895 109.809 114.554 0.250 0.000 3.466 241 T HA 0.552 nan 4.350 nan 0.000 0.297 241 T C -1.535 173.232 174.700 0.112 0.000 1.640 241 T CA -3.385 58.819 62.100 0.172 0.000 1.631 241 T CB -0.071 68.909 68.868 0.186 0.000 0.928 241 T HN -0.552 7.835 8.240 0.243 0.000 0.688 242 P HA -0.105 nan 4.420 nan 0.000 0.221 242 P C -0.281 177.051 177.300 0.053 0.000 1.150 242 P CA 1.040 64.169 63.100 0.048 0.000 0.800 242 P CB -0.019 31.693 31.700 0.019 0.000 0.787 243 A N -0.117 122.737 122.820 0.056 0.000 3.063 243 A HA 0.182 nan 4.320 nan 0.000 0.263 243 A C -1.812 175.807 177.584 0.060 0.000 1.736 243 A CA -0.313 51.754 52.037 0.050 0.000 1.408 243 A CB -0.985 18.041 19.000 0.042 0.000 1.108 243 A HN -0.126 8.038 8.150 0.061 0.023 0.621 244 T N -2.010 112.585 114.554 0.069 0.000 2.883 244 T HA 0.396 nan 4.350 nan 0.000 0.296 244 T C 0.270 175.019 174.700 0.081 0.000 1.117 244 T CA -1.060 61.091 62.100 0.085 0.000 1.006 244 T CB 2.458 71.398 68.868 0.119 0.000 1.191 244 T HN -0.421 7.808 8.240 0.067 0.051 0.508 245 G N 0.296 109.149 108.800 0.088 0.000 2.430 245 G HA2 -0.031 nan 3.960 nan 0.000 0.216 245 G HA3 -0.031 nan 3.960 nan 0.000 0.216 245 G C -0.653 174.312 174.900 0.108 0.000 1.146 245 G CA 1.228 46.372 45.100 0.073 0.000 0.793 245 G HN 0.541 8.890 8.290 0.098 0.000 0.537 246 T N 1.454 116.109 114.554 0.169 0.000 3.401 246 T HA 0.457 nan 4.350 nan 0.000 0.341 246 T C -2.543 172.304 174.700 0.244 0.000 1.674 246 T CA -2.669 59.555 62.100 0.206 0.000 1.600 246 T CB 0.667 69.655 68.868 0.201 0.000 0.974 246 T HN -0.224 8.131 8.240 0.192 0.000 0.672 247 P HA 0.088 nan 4.420 nan 0.000 0.280 247 P C -1.647 175.716 177.300 0.106 0.000 1.244 247 P CA -0.414 62.761 63.100 0.125 0.000 0.784 247 P CB 0.807 32.559 31.700 0.087 0.000 0.913 248 V N 1.286 121.245 119.914 0.075 0.000 2.577 248 V HA 0.162 nan 4.120 nan 0.000 0.303 248 V C -0.515 175.597 176.094 0.031 0.000 1.042 248 V CA -1.104 61.223 62.300 0.044 0.000 0.872 248 V CB 2.617 34.441 31.823 0.002 0.000 0.998 248 V HN -0.036 8.196 8.190 0.070 0.000 0.423 249 V N 1.422 121.351 119.914 0.026 0.000 2.963 249 V HA 0.330 nan 4.120 nan 0.000 0.306 249 V C 1.021 177.130 176.094 0.024 0.000 1.077 249 V CA -0.644 61.669 62.300 0.021 0.000 1.124 249 V CB -0.119 31.711 31.823 0.012 0.000 0.987 249 V HN 0.464 8.669 8.190 0.026 0.000 0.487 250 G N 4.103 112.923 108.800 0.034 0.000 2.204 250 G HA2 -0.289 nan 3.960 nan 0.000 0.244 250 G HA3 -0.289 nan 3.960 nan 0.000 0.244 250 G C -1.068 173.866 174.900 0.057 0.000 1.062 250 G CA -0.154 44.971 45.100 0.041 0.000 0.798 250 G HN 0.216 8.735 8.290 0.032 -0.210 0.496 251 G N -1.242 107.609 108.800 0.085 0.000 2.583 251 G HA2 0.423 nan 3.960 nan 0.000 0.280 251 G HA3 0.423 nan 3.960 nan 0.000 0.280 251 G C -0.659 174.321 174.900 0.133 0.000 1.376 251 G CA -1.521 43.638 45.100 0.099 0.000 1.043 251 G HN -0.556 8.089 8.290 0.094 -0.299 0.538 252 L N 0.345 121.642 121.223 0.124 0.000 2.483 252 L HA 0.039 nan 4.340 nan 0.000 0.276 252 L C 0.426 177.386 176.870 0.150 0.000 1.213 252 L CA 0.879 55.785 54.840 0.110 0.000 0.843 252 L CB 0.236 42.347 42.059 0.087 0.000 1.107 252 L HN -0.376 7.918 8.230 0.108 0.000 0.487 253 S N 3.021 118.765 115.700 0.074 0.000 2.669 253 S HA 0.072 nan 4.470 nan 0.000 0.270 253 S C 0.344 174.736 174.600 -0.346 0.000 1.225 253 S CA -0.484 57.673 58.200 -0.072 0.000 0.991 253 S CB 1.884 65.080 63.200 -0.006 0.000 0.987 253 S HN 0.414 9.116 8.310 0.051 -0.361 0.552 254 Y N 4.250 123.883 120.300 -1.111 0.000 2.165 254 Y HA -0.349 nan 4.550 nan 0.000 0.286 254 Y C 1.546 177.255 175.900 -0.318 0.000 1.155 254 Y CA 4.586 62.244 58.100 -0.738 0.000 1.164 254 Y CB -0.158 37.769 38.460 -0.888 0.000 0.978 254 Y HN 0.630 7.783 8.280 -1.880 0.000 0.513 255 R N -2.785 117.676 120.500 -0.065 0.000 2.083 255 R HA -0.420 nan 4.340 nan 0.000 0.237 255 R C 2.510 178.802 176.300 -0.013 0.000 1.137 255 R CA 4.124 60.223 56.100 -0.003 0.000 0.951 255 R CB -0.585 29.731 30.300 0.026 0.000 0.851 255 R HN 0.283 8.482 8.270 -0.110 0.005 0.434 256 E N -0.943 119.243 120.200 -0.024 0.000 2.106 256 E HA -0.311 nan 4.350 nan 0.000 0.192 256 E C 2.604 179.240 176.600 0.061 0.000 0.984 256 E CA 2.490 58.906 56.400 0.027 0.000 0.806 256 E CB -0.370 29.333 29.700 0.005 0.000 0.750 256 E HN -0.567 7.686 8.360 -0.052 0.076 0.458 257 G N -0.064 108.734 108.800 -0.002 0.000 2.433 257 G HA2 -0.287 nan 3.960 nan 0.000 0.216 257 G HA3 -0.287 nan 3.960 nan 0.000 0.216 257 G C 1.042 175.919 174.900 -0.037 0.000 1.186 257 G CA 2.022 47.150 45.100 0.046 0.000 0.779 257 G HN 0.174 8.427 8.290 -0.062 0.000 0.543 258 L N 1.206 122.320 121.223 -0.181 0.000 2.131 258 L HA -0.393 nan 4.340 nan 0.000 0.210 258 L C 1.768 178.604 176.870 -0.056 0.000 1.092 258 L CA 2.604 57.336 54.840 -0.180 0.000 0.759 258 L CB -0.230 41.689 42.059 -0.234 0.000 0.903 258 L HN -0.077 7.990 8.230 -0.271 0.000 0.435 259 Y N 0.153 120.408 120.300 -0.076 0.000 2.200 259 Y HA -0.445 nan 4.550 nan 0.000 0.290 259 Y C 1.922 177.815 175.900 -0.011 0.000 1.137 259 Y CA 4.119 62.198 58.100 -0.035 0.000 1.163 259 Y CB 0.065 38.504 38.460 -0.036 0.000 0.988 259 Y HN -0.212 8.037 8.280 0.123 0.105 0.518 260 I N -1.464 119.151 120.570 0.075 0.000 2.142 260 I HA -0.671 nan 4.170 nan 0.000 0.240 260 I C 1.573 177.687 176.117 -0.004 0.000 1.078 260 I CA 4.508 65.832 61.300 0.040 0.000 1.343 260 I CB -0.011 38.056 38.000 0.110 0.000 1.046 260 I HN -0.004 8.204 8.210 0.141 0.086 0.405 261 T N -1.931 112.620 114.554 -0.004 0.000 2.833 261 T HA -0.343 nan 4.350 nan 0.000 0.269 261 T C 2.223 176.886 174.700 -0.062 0.000 1.054 261 T CA 4.176 66.250 62.100 -0.044 0.000 1.135 261 T CB -0.960 67.840 68.868 -0.113 0.000 0.869 261 T HN -0.195 8.050 8.240 0.008 0.000 0.466 262 E N 1.499 121.630 120.200 -0.115 0.000 2.106 262 E HA -0.317 nan 4.350 nan 0.000 0.192 262 E C 2.506 179.069 176.600 -0.062 0.000 0.984 262 E CA 3.211 59.551 56.400 -0.100 0.000 0.806 262 E CB -0.249 29.345 29.700 -0.177 0.000 0.750 262 E HN -0.250 8.022 8.360 -0.146 0.000 0.458 263 E N -0.628 119.479 120.200 -0.155 0.000 2.107 263 E HA -0.212 nan 4.350 nan 0.000 0.191 263 E C 2.583 179.263 176.600 0.134 0.000 0.982 263 E CA 2.251 58.639 56.400 -0.020 0.000 0.809 263 E CB -0.275 29.423 29.700 -0.003 0.000 0.756 263 E HN -0.572 7.632 8.360 -0.259 0.000 0.459 264 I N -0.368 120.299 120.570 0.162 0.000 2.226 264 I HA -0.457 nan 4.170 nan 0.000 0.245 264 I C 2.334 178.448 176.117 -0.005 0.000 1.100 264 I CA 3.781 65.160 61.300 0.133 0.000 1.374 264 I CB 0.190 38.256 38.000 0.110 0.000 1.057 264 I HN -0.278 7.995 8.210 0.104 0.000 0.413 265 Y N 0.428 120.671 120.300 -0.095 0.000 2.165 265 Y HA -0.509 nan 4.550 nan 0.000 0.286 265 Y C 1.464 177.323 175.900 -0.068 0.000 1.155 265 Y CA 3.727 61.770 58.100 -0.096 0.000 1.164 265 Y CB -0.188 38.216 38.460 -0.093 0.000 0.978 265 Y HN -0.072 8.281 8.280 0.121 0.000 0.513 266 K N -1.777 118.525 120.400 -0.164 0.000 2.209 266 K HA -0.300 nan 4.320 nan 0.000 0.204 266 K C 1.402 177.821 176.600 -0.301 0.000 1.048 266 K CA 2.677 58.819 56.287 -0.241 0.000 0.940 266 K CB -0.197 32.264 32.500 -0.064 0.000 0.729 266 K HN -0.365 7.837 8.250 0.052 0.079 0.451 267 T N -6.509 107.853 114.554 -0.321 0.000 2.962 267 T HA -0.066 nan 4.350 nan 0.000 0.270 267 T C 1.586 176.119 174.700 -0.279 0.000 1.088 267 T CA 0.572 62.455 62.100 -0.362 0.000 1.127 267 T CB -0.023 68.555 68.868 -0.484 0.000 0.883 267 T HN -0.477 7.455 8.240 -0.280 0.140 0.493 268 G N 2.217 110.838 108.800 -0.299 0.000 2.155 268 G HA2 -0.354 nan 3.960 nan 0.000 0.257 268 G HA3 -0.354 nan 3.960 nan 0.000 0.257 268 G C -0.380 174.434 174.900 -0.142 0.000 0.983 268 G CA 1.025 45.984 45.100 -0.236 0.000 0.676 268 G HN -0.294 7.622 8.290 -0.369 0.153 0.528 269 L N -2.628 118.509 121.223 -0.142 0.000 2.808 269 L HA 0.178 nan 4.340 nan 0.000 0.246 269 L C -0.303 176.536 176.870 -0.051 0.000 1.153 269 L CA -0.981 53.803 54.840 -0.093 0.000 0.956 269 L CB 0.754 42.749 42.059 -0.106 0.000 1.270 269 L HN -0.710 7.349 8.230 -0.184 0.061 0.528 270 L N -0.238 120.957 121.223 -0.048 0.000 2.513 270 L HA -0.256 nan 4.340 nan 0.000 0.272 270 L C -1.183 175.698 176.870 0.020 0.000 1.187 270 L CA 1.026 55.852 54.840 -0.023 0.000 0.895 270 L CB 0.167 42.179 42.059 -0.078 0.000 1.147 270 L HN -0.576 7.611 8.230 -0.073 0.000 0.483 271 S N 5.011 120.746 115.700 0.058 0.000 2.670 271 S HA 0.299 nan 4.470 nan 0.000 0.241 271 S C -1.083 173.522 174.600 0.008 0.000 1.077 271 S CA 0.703 58.950 58.200 0.078 0.000 0.899 271 S CB 2.892 66.202 63.200 0.183 0.000 0.835 271 S HN 0.728 9.082 8.310 0.074 0.000 0.481 272 G N -1.826 107.000 108.800 0.042 0.000 2.696 272 G HA2 0.703 nan 3.960 nan 0.000 0.295 272 G HA3 0.703 nan 3.960 nan 0.000 0.295 272 G C -3.643 171.030 174.900 -0.378 0.000 1.398 272 G CA -0.135 44.863 45.100 -0.169 0.000 0.920 272 G HN -0.661 7.675 8.290 0.077 0.000 0.492 273 L N 0.132 121.197 121.223 -0.263 0.000 2.482 273 L HA 0.886 nan 4.340 nan 0.000 0.263 273 L C -3.017 173.814 176.870 -0.065 0.000 0.957 273 L CA -1.025 53.709 54.840 -0.178 0.000 0.836 273 L CB 3.633 45.657 42.059 -0.058 0.000 1.324 273 L HN 0.578 8.724 8.230 -0.140 0.000 0.406 274 D N 5.060 125.454 120.400 -0.011 0.000 2.505 274 D HA 0.728 nan 4.640 nan 0.000 0.249 274 D C -1.343 174.965 176.300 0.013 0.000 1.082 274 D CA -0.710 53.318 54.000 0.047 0.000 0.839 274 D CB 3.360 44.224 40.800 0.106 0.000 1.317 274 D HN 0.536 8.892 8.370 -0.023 0.000 0.497 275 I N 4.585 125.152 120.570 -0.005 0.000 2.428 275 I HA 0.494 nan 4.170 nan 0.000 0.279 275 I C -1.404 174.691 176.117 -0.037 0.000 1.040 275 I CA -1.501 59.779 61.300 -0.034 0.000 1.171 275 I CB -0.490 37.479 38.000 -0.051 0.000 1.312 275 I HN 0.628 8.845 8.210 0.012 0.000 0.470 276 M N 5.381 124.923 119.600 -0.096 0.000 2.644 276 M HA 0.637 nan 4.480 nan 0.000 0.316 276 M C 0.059 176.320 176.300 -0.066 0.000 1.200 276 M CA -1.701 53.520 55.300 -0.132 0.000 0.944 276 M CB 1.837 34.185 32.600 -0.420 0.000 1.691 276 M HN 0.725 8.953 8.290 -0.105 0.000 0.471 277 E N -4.547 115.651 120.200 -0.004 0.000 3.070 277 E HA -0.450 nan 4.350 nan 0.000 0.285 277 E C -1.183 175.450 176.600 0.056 0.000 0.972 277 E CA 1.359 57.790 56.400 0.052 0.000 0.915 277 E CB -2.342 27.415 29.700 0.095 0.000 1.466 277 E HN 0.361 8.728 8.360 0.011 0.000 0.432 278 V N 0.066 120.005 119.914 0.041 0.000 2.405 278 V HA -0.096 nan 4.120 nan 0.000 0.264 278 V C -1.361 174.756 176.094 0.039 0.000 1.048 278 V CA 0.194 62.519 62.300 0.042 0.000 0.966 278 V CB -0.978 30.863 31.823 0.030 0.000 1.015 278 V HN -0.154 8.018 8.190 0.032 0.038 0.477 279 N N 8.364 127.088 118.700 0.039 0.000 2.626 279 N HA 0.468 nan 4.740 nan 0.000 0.242 279 N C -1.109 174.417 175.510 0.027 0.000 1.005 279 N CA -3.152 49.915 53.050 0.028 0.000 0.905 279 N CB 2.438 40.939 38.487 0.023 0.000 1.128 279 N HN 0.093 8.501 8.380 0.046 0.000 0.512 280 P HA -0.135 nan 4.420 nan 0.000 0.221 280 P C 0.377 177.688 177.300 0.018 0.000 1.145 280 P CA 1.750 64.863 63.100 0.022 0.000 0.795 280 P CB 0.286 31.999 31.700 0.021 0.000 0.775 281 T N -6.461 108.101 114.554 0.014 0.000 3.129 281 T HA 0.041 nan 4.350 nan 0.000 0.251 281 T C 0.658 175.365 174.700 0.011 0.000 1.117 281 T CA 1.498 63.604 62.100 0.010 0.000 1.034 281 T CB -0.621 68.250 68.868 0.005 0.000 0.968 281 T HN -0.132 8.346 8.240 0.013 -0.229 0.526 282 L N 0.090 121.322 121.223 0.016 0.000 2.628 282 L HA 0.336 nan 4.340 nan 0.000 0.229 282 L C -0.502 176.380 176.870 0.019 0.000 1.137 282 L CA -0.370 54.481 54.840 0.018 0.000 0.909 282 L CB 0.118 42.191 42.059 0.023 0.000 1.137 282 L HN -0.571 7.614 8.230 0.018 0.056 0.470 283 G N -2.417 106.394 108.800 0.018 0.000 2.355 283 G HA2 -0.069 nan 3.960 nan 0.000 0.276 283 G HA3 -0.069 nan 3.960 nan 0.000 0.276 283 G C -0.392 174.515 174.900 0.012 0.000 1.198 283 G CA -0.476 44.634 45.100 0.017 0.000 0.876 283 G HN -0.835 7.402 8.290 0.018 0.063 0.478 284 K N 3.514 123.919 120.400 0.009 0.000 2.148 284 K HA -0.160 nan 4.320 nan 0.000 0.204 284 K C 0.042 176.644 176.600 0.004 0.000 1.050 284 K CA 1.582 57.873 56.287 0.006 0.000 0.942 284 K CB 0.464 32.965 32.500 0.003 0.000 0.724 284 K HN 0.211 8.740 8.250 0.010 -0.273 0.446 285 T N -6.073 108.484 114.554 0.005 0.000 2.896 285 T HA 0.468 nan 4.350 nan 0.000 0.297 285 T C -2.041 172.663 174.700 0.007 0.000 1.108 285 T CA -3.521 58.582 62.100 0.004 0.000 1.004 285 T CB 1.382 70.251 68.868 0.001 0.000 1.159 285 T HN -0.888 7.337 8.240 0.006 0.018 0.499 286 P HA -0.218 nan 4.420 nan 0.000 0.216 286 P C 1.137 178.443 177.300 0.010 0.000 1.150 286 P CA 2.576 65.681 63.100 0.009 0.000 0.843 286 P CB 0.101 31.805 31.700 0.007 0.000 0.787 287 E N -2.422 117.782 120.200 0.007 0.000 2.153 287 E HA -0.286 nan 4.350 nan 0.000 0.194 287 E C 2.038 178.646 176.600 0.012 0.000 0.988 287 E CA 3.239 59.644 56.400 0.008 0.000 0.811 287 E CB -1.027 28.674 29.700 0.002 0.000 0.746 287 E HN 0.650 8.997 8.360 0.005 0.016 0.466 288 E N -1.094 119.113 120.200 0.011 0.000 2.150 288 E HA -0.265 nan 4.350 nan 0.000 0.193 288 E C 2.184 178.799 176.600 0.026 0.000 0.985 288 E CA 3.040 59.449 56.400 0.015 0.000 0.814 288 E CB -0.119 29.587 29.700 0.011 0.000 0.752 288 E HN -0.497 7.736 8.360 0.008 0.131 0.466 289 V N 0.243 120.172 119.914 0.024 0.000 2.283 289 V HA -0.312 nan 4.120 nan 0.000 0.243 289 V C 2.254 178.366 176.094 0.031 0.000 1.039 289 V CA 4.734 67.050 62.300 0.027 0.000 1.016 289 V CB -0.739 31.097 31.823 0.021 0.000 0.650 289 V HN -0.686 7.405 8.190 0.018 0.109 0.449 290 T N 2.019 116.589 114.554 0.027 0.000 2.720 290 T HA -0.366 nan 4.350 nan 0.000 0.268 290 T C 1.651 176.375 174.700 0.040 0.000 1.037 290 T CA 4.835 66.952 62.100 0.028 0.000 1.144 290 T CB -0.580 68.300 68.868 0.021 0.000 0.864 290 T HN 0.178 8.431 8.240 0.022 0.000 0.444 291 R N 0.574 121.100 120.500 0.044 0.000 2.073 291 R HA -0.396 nan 4.340 nan 0.000 0.234 291 R C 1.851 178.208 176.300 0.095 0.000 1.134 291 R CA 4.032 60.172 56.100 0.066 0.000 0.952 291 R CB -0.039 30.296 30.300 0.058 0.000 0.850 291 R HN 0.170 8.349 8.270 0.035 0.112 0.433 292 T N 2.690 117.292 114.554 0.081 0.000 2.708 292 T HA -0.283 nan 4.350 nan 0.000 0.266 292 T C 2.263 177.003 174.700 0.066 0.000 1.037 292 T CA 4.606 66.758 62.100 0.086 0.000 1.146 292 T CB -0.452 68.457 68.868 0.070 0.000 0.865 292 T HN -0.436 7.843 8.240 0.064 0.000 0.435 293 V N 2.029 121.973 119.914 0.049 0.000 2.255 293 V HA -0.512 nan 4.120 nan 0.000 0.247 293 V C 1.739 177.854 176.094 0.036 0.000 1.051 293 V CA 4.863 67.183 62.300 0.034 0.000 1.018 293 V CB -0.823 31.017 31.823 0.028 0.000 0.641 293 V HN 0.345 8.563 8.190 0.047 0.000 0.445 294 N N -2.043 116.689 118.700 0.052 0.000 2.137 294 N HA -0.340 nan 4.740 nan 0.000 0.190 294 N C 2.427 177.993 175.510 0.093 0.000 1.017 294 N CA 3.153 56.242 53.050 0.065 0.000 0.859 294 N CB -0.545 37.985 38.487 0.072 0.000 1.002 294 N HN 0.220 8.631 8.380 0.053 0.000 0.428 295 T N -0.569 114.061 114.554 0.127 0.000 2.942 295 T HA -0.023 nan 4.350 nan 0.000 0.265 295 T C 1.377 176.049 174.700 -0.047 0.000 1.062 295 T CA 3.305 65.486 62.100 0.135 0.000 1.139 295 T CB -0.426 68.617 68.868 0.293 0.000 0.883 295 T HN -0.372 7.932 8.240 0.124 0.010 0.468 296 A N 1.576 124.369 122.820 -0.045 0.000 1.877 296 A HA -0.227 nan 4.320 nan 0.000 0.216 296 A C 1.715 179.228 177.584 -0.117 0.000 1.186 296 A CA 3.254 55.220 52.037 -0.119 0.000 0.620 296 A CB -0.826 18.136 19.000 -0.064 0.000 0.822 296 A HN -0.380 7.691 8.150 0.005 0.082 0.443 297 V N -0.909 118.974 119.914 -0.052 0.000 2.287 297 V HA -0.510 nan 4.120 nan 0.000 0.248 297 V C 1.865 177.926 176.094 -0.055 0.000 1.053 297 V CA 4.385 66.663 62.300 -0.036 0.000 1.027 297 V CB -1.270 30.551 31.823 -0.004 0.000 0.646 297 V HN 0.217 8.393 8.190 -0.024 0.000 0.447 298 A N -1.016 121.771 122.820 -0.055 0.000 1.908 298 A HA -0.349 nan 4.320 nan 0.000 0.218 298 A C 2.106 179.586 177.584 -0.173 0.000 1.181 298 A CA 3.350 55.339 52.037 -0.080 0.000 0.627 298 A CB -0.857 18.122 19.000 -0.036 0.000 0.818 298 A HN -0.286 7.849 8.150 -0.025 0.000 0.445 299 L N -3.603 117.467 121.223 -0.256 0.000 2.093 299 L HA -0.467 nan 4.340 nan 0.000 0.208 299 L C 2.442 179.149 176.870 -0.272 0.000 1.085 299 L CA 3.152 57.784 54.840 -0.346 0.000 0.755 299 L CB -0.435 41.278 42.059 -0.577 0.000 0.904 299 L HN -0.051 8.031 8.230 -0.247 0.000 0.435 300 T N 2.143 116.583 114.554 -0.191 0.000 2.674 300 T HA -0.336 nan 4.350 nan 0.000 0.265 300 T C 2.169 176.861 174.700 -0.013 0.000 1.039 300 T CA 4.824 66.871 62.100 -0.087 0.000 1.150 300 T CB -0.385 68.487 68.868 0.007 0.000 0.864 300 T HN -0.500 7.552 8.240 -0.182 0.079 0.427 301 L N -0.542 120.679 121.223 -0.004 0.000 2.079 301 L HA -0.453 nan 4.340 nan 0.000 0.210 301 L C 1.933 178.767 176.870 -0.060 0.000 1.081 301 L CA 3.181 58.036 54.840 0.025 0.000 0.752 301 L CB -0.551 41.505 42.059 -0.005 0.000 0.896 301 L HN 0.225 8.435 8.230 -0.033 0.000 0.433 302 S N -0.750 114.866 115.700 -0.139 0.000 2.382 302 S HA -0.240 nan 4.470 nan 0.000 0.228 302 S C 2.466 176.922 174.600 -0.240 0.000 1.027 302 S CA 3.284 61.370 58.200 -0.191 0.000 0.991 302 S CB -0.385 62.703 63.200 -0.188 0.000 0.823 302 S HN -0.169 7.975 8.310 -0.142 0.081 0.469 303 C N 0.989 120.096 119.300 -0.323 0.000 2.419 303 C HA -0.188 nan 4.460 nan 0.000 0.281 303 C C 0.553 175.212 174.990 -0.551 0.000 1.336 303 C CA 2.856 61.578 59.018 -0.493 0.000 1.770 303 C CB -0.911 26.324 27.740 -0.841 0.000 1.929 303 C HN -0.493 7.459 8.230 -0.309 0.093 0.509 304 F N -2.828 117.083 119.950 -0.066 0.000 2.730 304 F HA 0.066 nan 4.527 nan 0.000 0.295 304 F C -0.597 175.144 175.800 -0.098 0.000 1.143 304 F CA -1.969 56.015 58.000 -0.027 0.000 1.367 304 F CB -0.870 37.996 39.000 -0.223 0.000 0.970 304 F HN -0.870 7.121 8.300 -0.272 0.146 0.514 305 G N -1.119 107.246 108.800 -0.724 0.000 2.259 305 G HA2 -0.366 nan 3.960 nan 0.000 0.217 305 G HA3 -0.366 nan 3.960 nan 0.000 0.217 305 G C -0.251 174.302 174.900 -0.579 0.000 1.001 305 G CA -0.046 44.319 45.100 -1.225 0.000 0.627 305 G HN -0.604 7.198 8.290 -0.699 0.068 0.501 306 T N 5.493 119.872 114.554 -0.292 0.000 2.765 306 T HA -0.160 nan 4.350 nan 0.000 0.284 306 T C -1.067 173.527 174.700 -0.178 0.000 0.946 306 T CA 1.907 63.903 62.100 -0.173 0.000 1.185 306 T CB -0.462 68.350 68.868 -0.094 0.000 0.887 306 T HN -0.424 7.685 8.240 -0.218 0.000 0.532 307 K N 5.598 125.915 120.400 -0.139 0.000 2.123 307 K HA 0.363 nan 4.320 nan 0.000 0.259 307 K C 1.639 178.211 176.600 -0.046 0.000 0.960 307 K CA -1.238 54.992 56.287 -0.094 0.000 0.872 307 K CB 1.262 33.716 32.500 -0.075 0.000 1.079 307 K HN -0.558 7.800 8.250 -0.133 -0.188 0.440 308 R N 4.667 125.152 120.500 -0.024 0.000 2.115 308 R HA -0.295 nan 4.340 nan 0.000 0.230 308 R C 1.257 177.562 176.300 0.008 0.000 1.111 308 R CA 2.981 59.083 56.100 0.004 0.000 0.976 308 R CB -0.116 30.199 30.300 0.026 0.000 0.870 308 R HN 0.269 8.731 8.270 -0.029 -0.209 0.445 309 E N -2.585 117.619 120.200 0.008 0.000 2.516 309 E HA -0.113 nan 4.350 nan 0.000 0.199 309 E C -0.077 176.526 176.600 0.006 0.000 1.069 309 E CA -0.217 56.191 56.400 0.012 0.000 0.876 309 E CB -0.443 29.269 29.700 0.020 0.000 0.843 309 E HN -0.084 8.260 8.360 0.004 0.018 0.530 310 G N -0.045 108.752 108.800 -0.005 0.000 2.612 310 G HA2 -0.293 nan 3.960 nan 0.000 0.686 310 G HA3 -0.293 nan 3.960 nan 0.000 0.686 310 G C -2.071 172.822 174.900 -0.013 0.000 1.274 310 G CA -0.718 44.377 45.100 -0.009 0.000 0.849 310 G HN -0.390 7.695 8.290 -0.011 0.199 0.595 311 N N -0.173 118.518 118.700 -0.016 0.000 2.329 311 N HA 0.354 nan 4.740 nan 0.000 0.282 311 N C -1.486 174.026 175.510 0.003 0.000 1.198 311 N CA -0.539 52.486 53.050 -0.042 0.000 0.790 311 N CB 3.017 41.468 38.487 -0.061 0.000 1.579 311 N HN 0.700 9.071 8.380 -0.014 0.000 0.475 312 H N -2.241 116.815 119.070 -0.023 0.000 2.930 312 H HA 0.473 nan 4.556 nan 0.000 0.371 312 H C -2.068 173.332 175.328 0.120 0.000 1.169 312 H CA -0.570 55.478 56.048 0.000 0.000 1.157 312 H CB 2.280 31.976 29.762 -0.109 0.000 1.789 312 H HN 0.022 8.103 8.280 -0.332 0.000 0.547 313 K N 2.885 123.480 120.400 0.324 0.000 2.368 313 K HA 0.210 nan 4.320 nan 0.000 0.282 313 K C -1.327 175.413 176.600 0.233 0.000 1.035 313 K CA -1.922 54.481 56.287 0.193 0.000 0.973 313 K CB 0.223 32.825 32.500 0.170 0.000 0.957 313 K HN 0.152 8.690 8.250 0.480 0.000 0.474 314 P HA -0.049 nan 4.420 nan 0.000 0.271 314 P C -0.533 176.816 177.300 0.082 0.000 1.218 314 P CA 0.263 63.422 63.100 0.100 0.000 0.780 314 P CB 0.088 31.804 31.700 0.025 0.000 0.901 315 E N -3.732 116.517 120.200 0.083 0.000 3.916 315 E HA -0.388 nan 4.350 nan 0.000 0.331 315 E C -0.896 175.700 176.600 -0.007 0.000 0.729 315 E CA 1.524 57.944 56.400 0.032 0.000 1.222 315 E CB -0.861 28.844 29.700 0.009 0.000 1.633 315 E HN 0.591 9.021 8.360 0.117 0.000 0.437 316 T N 1.870 116.418 114.554 -0.011 0.000 2.762 316 T HA 0.176 nan 4.350 nan 0.000 0.303 316 T C -0.966 173.612 174.700 -0.203 0.000 0.977 316 T CA 0.065 62.047 62.100 -0.196 0.000 0.961 316 T CB 0.165 68.787 68.868 -0.410 0.000 0.944 316 T HN -0.588 7.608 8.240 0.081 0.093 0.481 317 D N 4.857 125.165 120.400 -0.153 0.000 2.352 317 D HA 0.007 nan 4.640 nan 0.000 0.245 317 D C -0.090 176.147 176.300 -0.105 0.000 1.224 317 D CA -0.227 53.736 54.000 -0.062 0.000 0.879 317 D CB 0.301 41.080 40.800 -0.034 0.000 1.057 317 D HN 0.349 8.633 8.370 -0.143 0.000 0.491 318 Y N 3.399 123.678 120.300 -0.034 0.000 2.632 318 Y HA -0.130 nan 4.550 nan 0.000 0.301 318 Y C 0.226 176.111 175.900 -0.026 0.000 1.172 318 Y CA 0.811 58.893 58.100 -0.029 0.000 1.328 318 Y CB -0.109 38.327 38.460 -0.040 0.000 1.016 318 Y HN 0.295 8.734 8.280 0.265 0.000 0.529 319 L N 0.000 121.273 121.223 0.083 0.000 2.949 319 L HA 0.000 nan 4.340 nan 0.000 0.249 319 L CA 0.000 54.867 54.840 0.045 0.000 0.813 319 L CB 0.000 42.078 42.059 0.032 0.000 0.961 319 L HN 0.000 8.353 8.230 0.065 -0.084 0.502