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 1zpe_1_C DATA FIRST_RESID 6 DATA SEQUENCE KPIEIIGAPF SKGXPRGGVE 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 0.000 176.724 176.600 0.207 0.000 0.988 6 K CA 0.000 56.360 56.287 0.121 0.000 0.838 6 K CB 0.000 32.639 32.500 0.231 0.000 1.064 7 P HA 0.379 nan 4.420 nan 0.000 0.278 7 P C -0.639 176.691 177.300 0.049 0.000 1.238 7 P CA -0.583 62.568 63.100 0.085 0.000 0.794 7 P CB 0.528 32.256 31.700 0.047 0.000 0.955 8 I N 1.821 122.365 120.570 -0.042 0.000 2.569 8 I HA 0.418 4.589 4.170 0.003 0.000 0.296 8 I C 0.182 176.226 176.117 -0.122 0.000 1.028 8 I CA -0.796 60.394 61.300 -0.183 0.000 1.082 8 I CB 1.616 39.327 38.000 -0.483 0.000 1.264 8 I HN 0.421 nan 8.210 nan 0.000 0.429 9 E N 5.209 125.348 120.200 -0.101 0.000 2.244 9 E HA 0.510 4.862 4.350 0.003 0.000 0.260 9 E C -1.529 175.042 176.600 -0.049 0.000 0.884 9 E CA -0.593 55.778 56.400 -0.048 0.000 0.777 9 E CB 1.441 31.138 29.700 -0.006 0.000 1.197 9 E HN 0.326 nan 8.360 nan 0.000 0.416 10 I N 5.365 125.914 120.570 -0.035 0.000 2.395 10 I HA 0.280 4.452 4.170 0.003 0.000 0.289 10 I C -0.262 175.866 176.117 0.019 0.000 1.023 10 I CA -0.090 61.198 61.300 -0.021 0.000 1.350 10 I CB 0.992 38.976 38.000 -0.025 0.000 1.409 10 I HN 0.538 nan 8.210 nan 0.000 0.507 11 I N 5.505 126.075 120.570 -0.000 0.000 2.439 11 I HA 0.449 4.621 4.170 0.003 0.000 0.285 11 I C 0.484 176.612 176.117 0.018 0.000 1.021 11 I CA -0.535 60.755 61.300 -0.017 0.000 1.091 11 I CB 1.739 39.672 38.000 -0.112 0.000 1.242 11 I HN 0.660 nan 8.210 nan 0.000 0.439 12 G N 4.262 113.085 108.800 0.039 0.000 2.372 12 G HA2 0.576 4.538 3.960 0.003 0.000 0.283 12 G HA3 0.576 4.538 3.960 0.003 0.000 0.283 12 G C -0.191 174.767 174.900 0.096 0.000 1.177 12 G CA -0.356 44.779 45.100 0.059 0.000 0.842 12 G HN 0.751 nan 8.290 nan 0.000 0.503 13 A N 4.560 127.486 122.820 0.177 0.000 3.105 13 A HA 0.596 4.918 4.320 0.003 0.000 0.336 13 A C -2.205 175.640 177.584 0.435 0.000 1.042 13 A CA -1.282 50.979 52.037 0.372 0.000 0.851 13 A CB 0.946 20.130 19.000 0.306 0.000 1.068 13 A HN 0.483 nan 8.150 nan 0.000 0.477 14 P HA 0.210 nan 4.420 nan 0.000 0.256 14 P C -1.031 176.570 177.300 0.501 0.000 1.688 14 P CA 0.458 63.760 63.100 0.336 0.000 1.162 14 P CB -0.443 31.383 31.700 0.209 0.000 1.870 15 F N 2.643 122.699 119.950 0.177 0.000 2.578 15 F HA 0.395 4.914 4.527 -0.013 0.000 0.311 15 F C 0.507 176.312 175.800 0.008 0.000 1.094 15 F CA -0.440 57.574 58.000 0.023 0.000 0.923 15 F CB 2.330 41.164 39.000 -0.277 0.000 1.230 15 F HN 0.122 nan 8.300 nan 0.000 0.450 16 S N 1.906 117.237 115.700 -0.616 0.000 2.893 16 S HA 0.191 4.663 4.470 0.003 0.000 0.258 16 S C 0.718 175.021 174.600 -0.496 0.000 1.034 16 S CA -0.411 57.563 58.200 -0.376 0.000 1.167 16 S CB 0.060 63.149 63.200 -0.186 0.000 1.137 16 S HN 0.542 nan 8.310 nan 0.000 0.650 17 K N 2.532 122.308 120.400 -1.040 0.000 2.504 17 K HA 0.293 4.614 4.320 0.003 0.000 0.195 17 K C 1.217 177.738 176.600 -0.131 0.000 1.036 17 K CA 0.568 56.535 56.287 -0.532 0.000 0.984 17 K CB -0.712 31.474 32.500 -0.524 0.000 0.788 17 K HN 0.590 nan 8.250 nan 0.000 0.488 21 R N 1.141 121.631 120.500 -0.018 0.000 2.490 21 R HA 0.586 4.928 4.340 0.003 0.000 0.280 21 R C 0.524 176.806 176.300 -0.030 0.000 1.077 21 R CA 0.620 56.710 56.100 -0.016 0.000 1.065 21 R CB 0.901 31.198 30.300 -0.005 0.000 1.003 21 R HN 0.237 nan 8.270 nan 0.000 0.470 22 G N -0.842 107.942 108.800 -0.026 0.000 2.489 22 G HA2 0.519 4.481 3.960 0.003 0.000 0.327 22 G HA3 0.519 4.481 3.960 0.003 0.000 0.327 22 G C 0.384 175.273 174.900 -0.018 0.000 1.189 22 G CA -0.046 45.033 45.100 -0.035 0.000 0.962 22 G HN 0.653 nan 8.290 nan 0.000 0.486 23 G N -1.151 107.639 108.800 -0.016 0.000 2.481 23 G HA2 -0.213 3.748 3.960 0.003 0.000 0.200 23 G HA3 -0.213 3.748 3.960 0.003 0.000 0.200 23 G C 1.368 176.274 174.900 0.010 0.000 1.012 23 G CA 0.845 45.946 45.100 0.000 0.000 0.676 23 G HN 1.513 nan 8.290 nan 0.000 0.488 24 V N 3.011 122.930 119.914 0.009 0.000 2.913 24 V HA -0.003 4.119 4.120 0.003 0.000 0.260 24 V C 2.633 178.752 176.094 0.041 0.000 1.098 24 V CA 2.728 65.044 62.300 0.026 0.000 1.121 24 V CB -0.081 31.760 31.823 0.030 0.000 0.714 24 V HN 0.680 nan 8.190 nan 0.000 0.487 25 E N 0.113 120.332 120.200 0.032 0.000 2.409 25 E HA -0.240 4.112 4.350 0.003 0.000 0.198 25 E C 1.667 178.311 176.600 0.072 0.000 1.024 25 E CA 1.026 57.468 56.400 0.070 0.000 0.861 25 E CB -0.329 29.404 29.700 0.055 0.000 0.788 25 E HN 0.599 nan 8.360 nan 0.000 0.521 26 K N 0.562 120.990 120.400 0.047 0.000 2.487 26 K HA 0.109 4.430 4.320 0.003 0.000 0.192 26 K C 1.936 178.561 176.600 0.041 0.000 1.027 26 K CA 0.426 56.737 56.287 0.041 0.000 1.054 26 K CB 0.081 32.598 32.500 0.028 0.000 0.824 26 K HN 0.248 nan 8.250 nan 0.000 0.510 27 G N 2.901 111.729 108.800 0.048 0.000 2.491 27 G HA2 -0.214 3.747 3.960 0.003 0.000 0.218 27 G HA3 -0.214 3.747 3.960 0.003 0.000 0.218 27 G C -1.048 173.876 174.900 0.040 0.000 1.180 27 G CA 0.691 45.816 45.100 0.042 0.000 0.774 27 G HN 0.207 nan 8.290 nan 0.000 0.562 28 P HA -0.096 nan 4.420 nan 0.000 0.215 28 P C 2.254 179.573 177.300 0.032 0.000 1.157 28 P CA 2.195 65.322 63.100 0.045 0.000 0.874 28 P CB -0.194 31.544 31.700 0.063 0.000 0.790 29 A N -0.250 122.589 122.820 0.032 0.000 1.902 29 A HA -0.134 4.187 4.320 0.003 0.000 0.217 29 A C 2.316 179.911 177.584 0.018 0.000 1.181 29 A CA 2.162 54.212 52.037 0.022 0.000 0.623 29 A CB -1.620 17.394 19.000 0.023 0.000 0.818 29 A HN 0.196 nan 8.150 nan 0.000 0.443 30 A N -0.203 122.629 122.820 0.020 0.000 1.902 30 A HA -0.036 4.286 4.320 0.003 0.000 0.217 30 A C 2.159 179.751 177.584 0.014 0.000 1.181 30 A CA 1.497 53.544 52.037 0.017 0.000 0.623 30 A CB -0.624 18.387 19.000 0.019 0.000 0.818 30 A HN 0.473 nan 8.150 nan 0.000 0.443 31 L N -1.143 120.088 121.223 0.014 0.000 2.083 31 L HA -0.173 4.168 4.340 0.003 0.000 0.209 31 L C 2.873 179.747 176.870 0.006 0.000 1.083 31 L CA 1.305 56.150 54.840 0.009 0.000 0.752 31 L CB -0.467 41.596 42.059 0.007 0.000 0.899 31 L HN 0.342 nan 8.230 nan 0.000 0.433 32 R N 0.030 120.535 120.500 0.007 0.000 2.073 32 R HA -0.153 4.189 4.340 0.003 0.000 0.229 32 R C 2.299 178.600 176.300 0.003 0.000 1.120 32 R CA 0.951 57.053 56.100 0.004 0.000 0.967 32 R CB -0.191 30.112 30.300 0.005 0.000 0.862 32 R HN 0.068 nan 8.270 nan 0.000 0.436 33 K N 1.151 121.554 120.400 0.006 0.000 2.152 33 K HA -0.088 4.233 4.320 0.003 0.000 0.206 33 K C 1.529 178.132 176.600 0.004 0.000 1.048 33 K CA 1.574 57.864 56.287 0.005 0.000 0.933 33 K CB -0.193 32.311 32.500 0.007 0.000 0.721 33 K HN 0.159 nan 8.250 nan 0.000 0.447 34 A N -0.615 122.208 122.820 0.005 0.000 2.235 34 A HA 0.271 4.592 4.320 0.003 0.000 0.208 34 A C 1.196 178.782 177.584 0.004 0.000 1.172 34 A CA 0.719 52.760 52.037 0.006 0.000 0.786 34 A CB -0.726 18.279 19.000 0.007 0.000 0.804 34 A HN 0.495 nan 8.150 nan 0.000 0.479 35 G N -1.207 107.594 108.800 0.002 0.000 2.160 35 G HA2 -0.251 3.711 3.960 0.003 0.000 0.244 35 G HA3 -0.251 3.711 3.960 0.003 0.000 0.244 35 G C 0.687 175.586 174.900 -0.003 0.000 1.022 35 G CA 0.527 45.627 45.100 -0.001 0.000 0.741 35 G HN 0.903 nan 8.290 nan 0.000 0.508 36 L N 0.265 121.486 121.223 -0.004 0.000 2.013 36 L HA -0.035 4.307 4.340 0.003 0.000 0.212 36 L C 2.797 179.657 176.870 -0.017 0.000 1.073 36 L CA 2.956 57.791 54.840 -0.008 0.000 0.753 36 L CB -0.644 41.411 42.059 -0.008 0.000 0.890 36 L HN 0.310 nan 8.230 nan 0.000 0.432 37 V N -0.353 119.550 119.914 -0.019 0.000 2.295 37 V HA -0.259 3.863 4.120 0.003 0.000 0.246 37 V C 2.579 178.658 176.094 -0.025 0.000 1.049 37 V CA 1.880 64.163 62.300 -0.028 0.000 1.024 37 V CB -0.744 31.065 31.823 -0.024 0.000 0.648 37 V HN 0.431 nan 8.190 nan 0.000 0.447 38 E N 0.320 120.511 120.200 -0.015 0.000 2.110 38 E HA -0.178 4.174 4.350 0.003 0.000 0.193 38 E C 2.193 178.789 176.600 -0.007 0.000 0.988 38 E CA 1.151 57.545 56.400 -0.010 0.000 0.804 38 E CB -0.313 29.383 29.700 -0.005 0.000 0.745 38 E HN 0.558 nan 8.360 nan 0.000 0.458 39 K N 0.147 120.543 120.400 -0.006 0.000 2.057 39 K HA -0.039 4.283 4.320 0.003 0.000 0.206 39 K C 2.138 178.737 176.600 -0.003 0.000 1.050 39 K CA 0.878 57.164 56.287 -0.001 0.000 0.935 39 K CB -0.212 32.289 32.500 0.001 0.000 0.715 39 K HN 0.098 nan 8.250 nan 0.000 0.439 40 L N 1.243 122.455 121.223 -0.018 0.000 2.131 40 L HA -0.189 4.153 4.340 0.003 0.000 0.210 40 L C 2.023 178.879 176.870 -0.023 0.000 1.092 40 L CA 1.273 56.092 54.840 -0.036 0.000 0.759 40 L CB -0.228 41.771 42.059 -0.100 0.000 0.903 40 L HN 0.133 nan 8.230 nan 0.000 0.435 41 K N -0.096 120.293 120.400 -0.019 0.000 2.442 41 K HA -0.131 4.190 4.320 0.003 0.000 0.198 41 K C 1.520 178.126 176.600 0.009 0.000 1.042 41 K CA 0.757 57.039 56.287 -0.007 0.000 0.958 41 K CB 0.024 32.517 32.500 -0.011 0.000 0.766 41 K HN 0.429 nan 8.250 nan 0.000 0.474 42 E N 0.580 120.788 120.200 0.013 0.000 2.435 42 E HA -0.054 4.298 4.350 0.003 0.000 0.195 42 E C 0.959 177.577 176.600 0.029 0.000 1.029 42 E CA 0.451 56.863 56.400 0.020 0.000 0.865 42 E CB 0.213 29.924 29.700 0.018 0.000 0.833 42 E HN 0.345 nan 8.360 nan 0.000 0.510 43 T N -0.515 114.066 114.554 0.046 0.000 2.801 43 T HA 0.007 4.359 4.350 0.003 0.000 0.324 43 T C 1.175 175.914 174.700 0.066 0.000 1.088 43 T CA -0.325 61.823 62.100 0.080 0.000 0.975 43 T CB 0.737 69.712 68.868 0.179 0.000 1.316 43 T HN 0.158 nan 8.240 nan 0.000 0.533 44 E N -1.128 119.107 120.200 0.059 0.000 2.479 44 E HA 0.088 4.439 4.350 0.003 0.000 0.193 44 E C -0.683 175.827 176.600 -0.151 0.000 1.049 44 E CA -0.365 55.993 56.400 -0.070 0.000 0.870 44 E CB -0.203 29.410 29.700 -0.145 0.000 0.944 44 E HN 0.656 nan 8.360 nan 0.000 0.492 45 Y N 1.220 121.515 120.300 -0.009 0.000 2.352 45 Y HA 0.273 4.826 4.550 0.005 0.000 0.326 45 Y C 0.633 176.494 175.900 -0.066 0.000 1.166 45 Y CA -1.144 56.932 58.100 -0.041 0.000 1.182 45 Y CB 0.762 39.156 38.460 -0.111 0.000 1.216 45 Y HN -0.083 nan 8.280 nan 0.000 0.474 46 N N 1.207 119.964 118.700 0.096 0.000 2.488 46 N HA 0.290 5.031 4.740 0.003 0.000 0.274 46 N C -1.327 174.187 175.510 0.007 0.000 1.111 46 N CA -0.031 53.038 53.050 0.033 0.000 0.974 46 N CB 1.430 39.929 38.487 0.020 0.000 1.089 46 N HN 0.284 nan 8.380 nan 0.000 0.465 47 V N 3.073 122.973 119.914 -0.022 0.000 2.448 47 V HA 0.458 4.579 4.120 0.003 0.000 0.295 47 V C 0.361 176.429 176.094 -0.043 0.000 1.025 47 V CA -0.812 61.452 62.300 -0.060 0.000 0.859 47 V CB 1.848 33.623 31.823 -0.080 0.000 0.988 47 V HN 0.540 nan 8.190 nan 0.000 0.431 48 R N 2.442 122.915 120.500 -0.044 0.000 2.740 48 R HA 0.527 4.868 4.340 0.003 0.000 0.282 48 R C -1.600 174.689 176.300 -0.018 0.000 0.969 48 R CA -0.608 55.477 56.100 -0.024 0.000 0.918 48 R CB 1.873 32.167 30.300 -0.009 0.000 1.175 48 R HN 0.739 nan 8.270 nan 0.000 0.464 49 D N 1.590 121.984 120.400 -0.010 0.000 2.381 49 D HA 0.085 4.727 4.640 0.003 0.000 0.235 49 D C 0.227 176.542 176.300 0.025 0.000 1.068 49 D CA -0.225 53.778 54.000 0.005 0.000 0.832 49 D CB 1.047 41.840 40.800 -0.010 0.000 1.101 49 D HN 0.665 nan 8.370 nan 0.000 0.515 50 H N 3.605 122.653 119.070 -0.037 0.000 2.547 50 H HA 0.139 4.698 4.556 0.004 0.000 0.272 50 H C 0.825 176.127 175.328 -0.043 0.000 0.989 50 H CA 1.466 57.491 56.048 -0.038 0.000 1.214 50 H CB 0.340 30.081 29.762 -0.035 0.000 1.389 50 H HN 0.690 nan 8.280 nan 0.000 0.577 51 G N 0.837 109.683 108.800 0.077 0.000 2.660 51 G HA2 -0.205 3.756 3.960 0.003 0.000 0.247 51 G HA3 -0.205 3.756 3.960 0.003 0.000 0.247 51 G C -1.366 173.584 174.900 0.083 0.000 1.328 51 G CA -0.137 44.982 45.100 0.032 0.000 0.884 51 G HN 0.386 nan 8.290 nan 0.000 0.531 52 D N 0.513 120.927 120.400 0.023 0.000 2.193 52 D HA 0.526 5.167 4.640 0.003 0.000 0.244 52 D C 0.932 177.180 176.300 -0.086 0.000 1.064 52 D CA -0.298 53.696 54.000 -0.009 0.000 0.845 52 D CB 1.420 42.212 40.800 -0.013 0.000 1.148 52 D HN 0.511 nan 8.370 nan 0.000 0.464 53 L N 1.095 122.198 121.223 -0.200 0.000 2.461 53 L HA 0.303 4.645 4.340 0.003 0.000 0.272 53 L C 0.736 177.204 176.870 -0.671 0.000 1.197 53 L CA -0.410 54.172 54.840 -0.429 0.000 0.836 53 L CB 0.455 42.138 42.059 -0.625 0.000 1.105 53 L HN 0.333 nan 8.230 nan 0.000 0.477 54 A N 3.636 126.157 122.820 -0.498 0.000 2.252 54 A HA 0.621 4.942 4.320 0.003 0.000 0.309 54 A C -0.864 176.499 177.584 -0.368 0.000 1.285 54 A CA -0.385 51.443 52.037 -0.348 0.000 0.900 54 A CB -0.059 18.851 19.000 -0.151 0.000 1.157 54 A HN 0.431 nan 8.150 nan 0.000 0.536 55 F N 2.532 122.514 119.950 0.054 0.000 2.410 55 F HA 0.397 4.933 4.527 0.015 0.000 0.349 55 F C 0.672 176.509 175.800 0.062 0.000 1.117 55 F CA -0.918 57.116 58.000 0.057 0.000 1.104 55 F CB 1.656 40.746 39.000 0.151 0.000 1.122 55 F HN 0.440 nan 8.300 nan 0.000 0.483 56 V N 0.608 120.650 119.914 0.213 0.000 2.427 56 V HA 0.254 4.376 4.120 0.003 0.000 0.268 56 V C 0.128 176.305 176.094 0.138 0.000 1.046 56 V CA -0.728 61.648 62.300 0.127 0.000 0.970 56 V CB 0.812 32.675 31.823 0.066 0.000 1.001 56 V HN 0.650 nan 8.190 nan 0.000 0.476 57 D N 3.803 124.277 120.400 0.124 0.000 2.390 57 D HA 0.201 4.843 4.640 0.003 0.000 0.249 57 D C -0.248 176.098 176.300 0.076 0.000 1.144 57 D CA 0.020 54.087 54.000 0.111 0.000 0.880 57 D CB 1.902 42.755 40.800 0.088 0.000 1.182 57 D HN 0.537 nan 8.370 nan 0.000 0.451 58 V N 7.209 127.167 119.914 0.073 0.000 2.389 58 V HA 0.175 4.297 4.120 0.003 0.000 0.264 58 V C -1.629 174.496 176.094 0.051 0.000 1.049 58 V CA -1.230 61.102 62.300 0.054 0.000 0.932 58 V CB 0.910 32.763 31.823 0.049 0.000 1.011 58 V HN 0.505 nan 8.190 nan 0.000 0.475 59 P HA 0.058 nan 4.420 nan 0.000 0.269 59 P C 0.283 177.607 177.300 0.041 0.000 1.209 59 P CA 0.036 63.159 63.100 0.039 0.000 0.776 59 P CB 0.313 32.032 31.700 0.032 0.000 0.876 60 N N 0.295 119.019 118.700 0.040 0.000 2.721 60 N HA -0.214 4.527 4.740 0.003 0.000 0.249 60 N C -0.376 175.166 175.510 0.054 0.000 1.072 60 N CA 0.744 53.820 53.050 0.043 0.000 0.710 60 N CB -1.712 36.799 38.487 0.040 0.000 0.993 60 N HN 0.416 nan 8.380 nan 0.000 0.547 61 D N 0.208 120.643 120.400 0.058 0.000 2.597 61 D HA 0.107 4.749 4.640 0.003 0.000 0.228 61 D C -0.490 175.860 176.300 0.083 0.000 1.120 61 D CA 0.230 54.274 54.000 0.073 0.000 1.083 61 D CB -0.394 40.452 40.800 0.076 0.000 1.116 61 D HN 0.294 nan 8.370 nan 0.000 0.487 62 S N 2.739 118.491 115.700 0.087 0.000 2.568 62 S HA 0.184 4.656 4.470 0.003 0.000 0.282 62 S C -2.168 172.509 174.600 0.128 0.000 1.338 62 S CA -0.911 57.345 58.200 0.094 0.000 1.045 62 S CB 0.758 64.012 63.200 0.090 0.000 0.873 62 S HN 0.393 nan 8.310 nan 0.000 0.516 63 P HA 0.147 nan 4.420 nan 0.000 0.271 63 P C -0.797 176.618 177.300 0.191 0.000 1.216 63 P CA -0.264 62.919 63.100 0.138 0.000 0.771 63 P CB 0.199 31.947 31.700 0.081 0.000 0.864 64 F N 4.919 124.919 119.950 0.082 0.000 2.368 64 F HA 0.173 4.694 4.527 -0.009 0.000 0.362 64 F C 1.211 177.051 175.800 0.067 0.000 1.137 64 F CA 0.301 58.352 58.000 0.086 0.000 1.161 64 F CB -0.535 38.537 39.000 0.121 0.000 1.265 64 F HN 0.535 nan 8.300 nan 0.000 0.530 65 Q N 2.735 122.341 119.800 -0.324 0.000 1.823 65 Q HA -0.372 3.970 4.340 0.003 0.000 0.353 65 Q C 1.180 177.106 176.000 -0.122 0.000 0.724 65 Q CA 2.220 57.838 55.803 -0.307 0.000 0.937 65 Q CB -1.416 27.017 28.738 -0.508 0.000 2.739 65 Q HN 0.717 nan 8.270 nan 0.000 0.718 66 I N 0.718 121.230 120.570 -0.097 0.000 3.035 66 I HA 0.011 4.183 4.170 0.003 0.000 0.271 66 I C 0.438 176.571 176.117 0.026 0.000 1.190 66 I CA 0.136 61.419 61.300 -0.028 0.000 1.472 66 I CB 0.706 38.686 38.000 -0.034 0.000 1.116 66 I HN 0.119 nan 8.210 nan 0.000 0.443 67 V N 3.280 123.238 119.914 0.073 0.000 2.557 67 V HA -0.092 4.030 4.120 0.003 0.000 0.301 67 V C 0.347 176.528 176.094 0.145 0.000 1.026 67 V CA 0.452 62.837 62.300 0.141 0.000 1.137 67 V CB -0.217 31.764 31.823 0.264 0.000 0.917 67 V HN 0.207 nan 8.190 nan 0.000 0.484 68 K N 4.197 124.666 120.400 0.115 0.000 2.130 68 K HA 0.346 4.668 4.320 0.003 0.000 0.268 68 K C 0.455 177.132 176.600 0.128 0.000 0.983 68 K CA -0.703 55.646 56.287 0.102 0.000 0.893 68 K CB 0.618 33.156 32.500 0.063 0.000 1.066 68 K HN 0.726 nan 8.250 nan 0.000 0.450 69 N N 1.412 120.183 118.700 0.119 0.000 2.708 69 N HA -0.154 4.588 4.740 0.003 0.000 0.251 69 N C -1.840 173.783 175.510 0.188 0.000 1.017 69 N CA 0.455 53.583 53.050 0.129 0.000 0.742 69 N CB -1.041 37.503 38.487 0.096 0.000 0.943 69 N HN 0.567 nan 8.380 nan 0.000 0.539 70 P HA -0.203 nan 4.420 nan 0.000 0.215 70 P C 1.308 178.746 177.300 0.230 0.000 1.157 70 P CA 1.430 64.725 63.100 0.326 0.000 0.868 70 P CB 0.111 32.008 31.700 0.328 0.000 0.788 71 R N -0.108 120.470 120.500 0.130 0.000 2.075 71 R HA -0.010 4.331 4.340 0.003 0.000 0.232 71 R C 2.736 179.036 176.300 -0.001 0.000 1.126 71 R CA 1.534 57.656 56.100 0.036 0.000 0.963 71 R CB -0.920 29.410 30.300 0.050 0.000 0.858 71 R HN 0.206 nan 8.270 nan 0.000 0.435 72 S N 0.550 116.294 115.700 0.073 0.000 2.368 72 S HA -0.085 4.387 4.470 0.003 0.000 0.225 72 S C 2.133 176.795 174.600 0.103 0.000 1.030 72 S CA 1.194 59.464 58.200 0.115 0.000 0.999 72 S CB -0.092 63.220 63.200 0.187 0.000 0.844 72 S HN 0.070 nan 8.310 nan 0.000 0.459 73 V N 1.587 121.596 119.914 0.159 0.000 2.427 73 V HA -0.079 4.042 4.120 0.003 0.000 0.248 73 V C 2.598 178.518 176.094 -0.290 0.000 1.051 73 V CA 1.786 64.130 62.300 0.074 0.000 1.048 73 V CB -1.437 30.573 31.823 0.311 0.000 0.666 73 V HN 0.573 nan 8.190 nan 0.000 0.456 74 G N 0.028 108.494 108.800 -0.558 0.000 2.418 74 G HA2 -0.310 3.652 3.960 0.003 0.000 0.217 74 G HA3 -0.310 3.652 3.960 0.003 0.000 0.217 74 G C 1.602 176.260 174.900 -0.403 0.000 1.158 74 G CA 1.170 45.668 45.100 -1.003 0.000 0.771 74 G HN 0.457 nan 8.290 nan 0.000 0.545 75 K N 1.209 121.421 120.400 -0.313 0.000 2.057 75 K HA 0.177 4.498 4.320 0.003 0.000 0.206 75 K C 2.664 179.072 176.600 -0.321 0.000 1.050 75 K CA 1.506 57.627 56.287 -0.277 0.000 0.935 75 K CB -0.724 31.690 32.500 -0.143 0.000 0.715 75 K HN 0.162 nan 8.250 nan 0.000 0.439 76 A N 1.078 123.645 122.820 -0.421 0.000 1.902 76 A HA -0.177 4.144 4.320 0.003 0.000 0.217 76 A C 1.982 179.269 177.584 -0.495 0.000 1.181 76 A CA 1.874 53.520 52.037 -0.652 0.000 0.623 76 A CB -0.675 17.279 19.000 -1.744 0.000 0.818 76 A HN 0.433 nan 8.150 nan 0.000 0.443 77 N N -0.674 117.765 118.700 -0.435 0.000 2.270 77 N HA -0.138 4.604 4.740 0.003 0.000 0.181 77 N C 1.783 177.048 175.510 -0.409 0.000 1.016 77 N CA 1.344 54.278 53.050 -0.194 0.000 0.870 77 N CB -0.198 38.367 38.487 0.130 0.000 0.979 77 N HN 0.786 nan 8.380 nan 0.000 0.431 78 E N 1.226 120.891 120.200 -0.891 0.000 2.106 78 E HA -0.201 4.151 4.350 0.003 0.000 0.192 78 E C 1.950 178.112 176.600 -0.728 0.000 0.984 78 E CA 0.894 56.317 56.400 -1.628 0.000 0.806 78 E CB 0.072 28.734 29.700 -1.730 0.000 0.750 78 E HN 0.324 nan 8.360 nan 0.000 0.458 79 Q N 0.153 119.704 119.800 -0.414 0.000 2.046 79 Q HA -0.179 4.162 4.340 0.003 0.000 0.200 79 Q C 2.340 178.264 176.000 -0.126 0.000 0.975 79 Q CA 1.262 56.946 55.803 -0.197 0.000 0.836 79 Q CB -0.093 28.617 28.738 -0.048 0.000 0.896 79 Q HN 0.355 nan 8.270 nan 0.000 0.428 80 L N 0.756 121.936 121.223 -0.071 0.000 2.083 80 L HA -0.081 4.260 4.340 0.003 0.000 0.209 80 L C 2.207 179.053 176.870 -0.040 0.000 1.083 80 L CA 2.163 56.994 54.840 -0.016 0.000 0.752 80 L CB -0.886 41.198 42.059 0.042 0.000 0.899 80 L HN 0.259 nan 8.230 nan 0.000 0.433 81 A N -0.414 122.362 122.820 -0.073 0.000 1.908 81 A HA -0.147 4.174 4.320 0.003 0.000 0.218 81 A C 2.465 180.037 177.584 -0.021 0.000 1.181 81 A CA 1.959 53.998 52.037 0.003 0.000 0.627 81 A CB -1.199 17.824 19.000 0.039 0.000 0.818 81 A HN 0.580 nan 8.150 nan 0.000 0.445 82 A N -0.709 122.055 122.820 -0.094 0.000 1.902 82 A HA 0.022 4.344 4.320 0.003 0.000 0.217 82 A C 2.245 179.801 177.584 -0.045 0.000 1.181 82 A CA 1.774 53.772 52.037 -0.065 0.000 0.623 82 A CB -0.869 18.074 19.000 -0.096 0.000 0.818 82 A HN 0.379 nan 8.150 nan 0.000 0.443 83 V N -0.454 119.417 119.914 -0.072 0.000 2.307 83 V HA -0.216 3.905 4.120 0.003 0.000 0.245 83 V C 2.582 178.626 176.094 -0.084 0.000 1.045 83 V CA 1.969 64.204 62.300 -0.107 0.000 1.024 83 V CB -0.759 30.925 31.823 -0.232 0.000 0.651 83 V HN 0.365 nan 8.190 nan 0.000 0.449 84 V N 0.385 120.268 119.914 -0.051 0.000 2.343 84 V HA -0.273 3.849 4.120 0.003 0.000 0.247 84 V C 2.715 178.821 176.094 0.020 0.000 1.051 84 V CA 2.035 64.329 62.300 -0.010 0.000 1.036 84 V CB -1.180 30.672 31.823 0.048 0.000 0.654 84 V HN 0.562 nan 8.190 nan 0.000 0.451 85 A N -0.221 122.621 122.820 0.037 0.000 1.908 85 A HA -0.272 4.050 4.320 0.003 0.000 0.218 85 A C 2.192 179.790 177.584 0.025 0.000 1.181 85 A CA 2.134 54.200 52.037 0.048 0.000 0.627 85 A CB -0.517 18.513 19.000 0.049 0.000 0.818 85 A HN 0.540 nan 8.150 nan 0.000 0.445 86 E N -0.065 120.142 120.200 0.011 0.000 2.051 86 E HA -0.148 4.203 4.350 0.003 0.000 0.192 86 E C 2.256 178.866 176.600 0.017 0.000 0.991 86 E CA 2.215 58.623 56.400 0.013 0.000 0.799 86 E CB -0.525 29.184 29.700 0.014 0.000 0.748 86 E HN 0.727 nan 8.360 nan 0.000 0.449 87 T N -1.374 113.186 114.554 0.010 0.000 2.746 87 T HA -0.164 4.188 4.350 0.003 0.000 0.267 87 T C 1.784 176.499 174.700 0.024 0.000 1.039 87 T CA 1.090 63.199 62.100 0.014 0.000 1.142 87 T CB -0.280 68.583 68.868 -0.007 0.000 0.866 87 T HN 0.049 nan 8.240 nan 0.000 0.444 88 Q N 1.130 120.946 119.800 0.028 0.000 2.124 88 Q HA -0.030 4.311 4.340 0.003 0.000 0.202 88 Q C 2.357 178.380 176.000 0.038 0.000 0.977 88 Q CA 1.364 57.203 55.803 0.059 0.000 0.850 88 Q CB -0.389 28.406 28.738 0.094 0.000 0.901 88 Q HN 0.665 nan 8.270 nan 0.000 0.429 89 K N 0.785 121.193 120.400 0.012 0.000 2.147 89 K HA -0.109 4.212 4.320 0.003 0.000 0.205 89 K C 1.103 177.713 176.600 0.015 0.000 1.049 89 K CA 0.953 57.239 56.287 -0.003 0.000 0.936 89 K CB 0.123 32.623 32.500 0.000 0.000 0.722 89 K HN 0.106 nan 8.250 nan 0.000 0.446 90 N N 0.172 118.888 118.700 0.027 0.000 2.461 90 N HA -0.012 4.729 4.740 0.003 0.000 0.188 90 N C 0.566 176.103 175.510 0.045 0.000 1.134 90 N CA 1.058 54.127 53.050 0.031 0.000 0.878 90 N CB 0.629 39.134 38.487 0.029 0.000 0.972 90 N HN 0.463 nan 8.380 nan 0.000 0.456 91 G N 1.069 109.907 108.800 0.063 0.000 2.160 91 G HA2 -0.272 3.690 3.960 0.003 0.000 0.244 91 G HA3 -0.272 3.690 3.960 0.003 0.000 0.244 91 G C 0.237 175.193 174.900 0.093 0.000 1.022 91 G CA 0.804 45.960 45.100 0.093 0.000 0.741 91 G HN 0.513 nan 8.290 nan 0.000 0.508 92 T N -1.760 112.841 114.554 0.077 0.000 2.940 92 T HA 0.748 5.099 4.350 0.003 0.000 0.288 92 T C 0.358 175.090 174.700 0.053 0.000 1.033 92 T CA -1.046 61.090 62.100 0.062 0.000 1.033 92 T CB 2.108 70.996 68.868 0.033 0.000 1.079 92 T HN 0.498 nan 8.240 nan 0.000 0.496 93 I N 3.325 123.922 120.570 0.044 0.000 2.352 93 I HA 0.240 4.412 4.170 0.003 0.000 0.290 93 I C 0.927 177.033 176.117 -0.019 0.000 1.036 93 I CA -0.551 60.768 61.300 0.031 0.000 1.336 93 I CB 1.131 39.192 38.000 0.102 0.000 1.407 93 I HN 0.843 nan 8.210 nan 0.000 0.497 94 S N 6.023 121.691 115.700 -0.053 0.000 2.537 94 S HA 0.541 5.013 4.470 0.003 0.000 0.275 94 S C -0.414 174.171 174.600 -0.024 0.000 1.272 94 S CA -0.725 57.444 58.200 -0.052 0.000 1.050 94 S CB 1.632 64.790 63.200 -0.069 0.000 0.961 94 S HN 0.347 nan 8.310 nan 0.000 0.496 95 V N 3.985 123.890 119.914 -0.015 0.000 2.340 95 V HA 0.281 4.403 4.120 0.003 0.000 0.277 95 V C -0.391 175.709 176.094 0.010 0.000 1.017 95 V CA -0.748 61.562 62.300 0.016 0.000 0.820 95 V CB 1.261 33.097 31.823 0.021 0.000 1.028 95 V HN 0.860 nan 8.190 nan 0.000 0.436 96 V N 6.453 126.380 119.914 0.022 0.000 2.461 96 V HA 0.355 4.476 4.120 0.003 0.000 0.275 96 V C 0.150 176.268 176.094 0.040 0.000 1.047 96 V CA -0.270 62.054 62.300 0.040 0.000 0.955 96 V CB 1.442 33.310 31.823 0.075 0.000 0.988 96 V HN 0.601 nan 8.190 nan 0.000 0.471 97 L N 5.124 126.374 121.223 0.046 0.000 2.257 97 L HA 0.524 4.866 4.340 0.003 0.000 0.290 97 L C 0.998 177.909 176.870 0.069 0.000 1.044 97 L CA -0.268 54.598 54.840 0.042 0.000 0.810 97 L CB 1.076 43.157 42.059 0.037 0.000 1.193 97 L HN 0.755 nan 8.230 nan 0.000 0.425 98 G N 2.191 111.023 108.800 0.053 0.000 2.406 98 G HA2 0.372 4.334 3.960 0.003 0.000 0.251 98 G HA3 0.372 4.334 3.960 0.003 0.000 0.251 98 G C 0.758 175.712 174.900 0.090 0.000 1.271 98 G CA 0.132 45.277 45.100 0.075 0.000 0.859 98 G HN 0.767 nan 8.290 nan 0.000 0.540 99 G N 2.021 110.904 108.800 0.137 0.000 2.050 99 G HA2 0.087 4.048 3.960 0.003 0.000 0.870 99 G HA3 0.087 4.048 3.960 0.003 0.000 0.870 99 G C 0.445 175.416 174.900 0.119 0.000 1.259 99 G CA 0.638 45.822 45.100 0.139 0.000 1.276 99 G HN 1.015 nan 8.290 nan 0.000 0.686 100 D N -3.304 117.185 120.400 0.149 0.000 2.360 100 D HA 0.086 4.727 4.640 0.003 0.000 0.242 100 D C 0.989 177.422 176.300 0.221 0.000 1.184 100 D CA -0.173 53.921 54.000 0.157 0.000 0.930 100 D CB 0.392 41.278 40.800 0.142 0.000 1.161 100 D HN 0.520 nan 8.370 nan 0.000 0.447 101 H N -0.863 118.293 119.070 0.144 0.000 2.561 101 H HA -0.083 4.484 4.556 0.019 0.000 0.278 101 H C 1.634 177.088 175.328 0.210 0.000 1.014 101 H CA 0.553 56.702 56.048 0.168 0.000 1.211 101 H CB 0.376 30.267 29.762 0.215 0.000 1.365 101 H HN 0.513 nan 8.280 nan 0.000 0.594 102 S N -0.228 115.657 115.700 0.308 0.000 2.447 102 S HA -0.139 4.333 4.470 0.003 0.000 0.233 102 S C 1.884 176.601 174.600 0.196 0.000 1.006 102 S CA 0.581 58.915 58.200 0.222 0.000 0.957 102 S CB -0.077 63.248 63.200 0.208 0.000 0.773 102 S HN 0.314 nan 8.310 nan 0.000 0.507 103 M N 1.539 121.259 119.600 0.200 0.000 2.632 103 M HA 0.251 4.732 4.480 0.003 0.000 0.256 103 M C 2.272 178.691 176.300 0.197 0.000 1.080 103 M CA 0.639 56.014 55.300 0.125 0.000 1.084 103 M CB -1.812 30.847 32.600 0.099 0.000 1.439 103 M HN 0.575 nan 8.290 nan 0.000 0.509 104 A N 0.292 123.287 122.820 0.290 0.000 2.067 104 A HA -0.067 4.255 4.320 0.003 0.000 0.219 104 A C 2.226 179.968 177.584 0.263 0.000 1.158 104 A CA 0.821 53.045 52.037 0.311 0.000 0.661 104 A CB -0.657 18.577 19.000 0.390 0.000 0.801 104 A HN 0.447 nan 8.150 nan 0.000 0.452 105 I N -0.380 120.334 120.570 0.241 0.000 2.163 105 I HA -0.233 3.939 4.170 0.003 0.000 0.243 105 I C 2.681 178.969 176.117 0.285 0.000 1.085 105 I CA 1.400 62.839 61.300 0.231 0.000 1.347 105 I CB -0.550 37.577 38.000 0.211 0.000 1.044 105 I HN 0.397 nan 8.210 nan 0.000 0.408 106 G N -0.818 108.153 108.800 0.285 0.000 2.403 106 G HA2 -0.225 3.737 3.960 0.003 0.000 0.216 106 G HA3 -0.225 3.737 3.960 0.003 0.000 0.216 106 G C 1.752 176.780 174.900 0.214 0.000 1.154 106 G CA 0.860 46.133 45.100 0.287 0.000 0.784 106 G HN 0.362 nan 8.290 nan 0.000 0.538 107 S N 0.193 116.011 115.700 0.198 0.000 2.348 107 S HA -0.042 4.430 4.470 0.003 0.000 0.221 107 S C 2.393 177.120 174.600 0.211 0.000 1.033 107 S CA 1.078 59.411 58.200 0.222 0.000 1.010 107 S CB -0.268 63.102 63.200 0.284 0.000 0.891 107 S HN 0.340 nan 8.310 nan 0.000 0.442 108 I N 0.806 121.425 120.570 0.083 0.000 2.353 108 I HA -0.094 4.078 4.170 0.003 0.000 0.248 108 I C 2.596 178.763 176.117 0.084 0.000 1.119 108 I CA 0.864 62.113 61.300 -0.085 0.000 1.417 108 I CB -0.434 37.480 38.000 -0.143 0.000 1.078 108 I HN 0.273 nan 8.210 nan 0.000 0.421 109 S N 0.846 116.641 115.700 0.157 0.000 2.359 109 S HA -0.143 4.329 4.470 0.003 0.000 0.224 109 S C 2.109 176.836 174.600 0.213 0.000 1.035 109 S CA 1.569 59.886 58.200 0.195 0.000 1.018 109 S CB -0.678 62.705 63.200 0.305 0.000 0.876 109 S HN 0.640 nan 8.310 nan 0.000 0.448 110 G N 0.049 108.983 108.800 0.224 0.000 2.402 110 G HA2 -0.222 3.740 3.960 0.003 0.000 0.216 110 G HA3 -0.222 3.740 3.960 0.003 0.000 0.216 110 G C 1.136 176.168 174.900 0.220 0.000 1.162 110 G CA 0.905 46.117 45.100 0.187 0.000 0.777 110 G HN 0.659 nan 8.290 nan 0.000 0.539 111 H N 0.533 119.682 119.070 0.132 0.000 2.321 111 H HA 0.009 4.565 4.556 0.001 0.000 0.300 111 H C 2.785 178.202 175.328 0.149 0.000 1.087 111 H CA 0.896 57.046 56.048 0.170 0.000 1.319 111 H CB 0.113 30.015 29.762 0.234 0.000 1.379 111 H HN 0.349 nan 8.280 nan 0.000 0.501 112 A N 0.958 123.877 122.820 0.165 0.000 2.070 112 A HA -0.134 4.188 4.320 0.003 0.000 0.220 112 A C 2.329 179.959 177.584 0.077 0.000 1.159 112 A CA 1.020 53.094 52.037 0.062 0.000 0.656 112 A CB -0.370 18.651 19.000 0.035 0.000 0.800 112 A HN 0.452 nan 8.150 nan 0.000 0.453 113 R N -0.950 119.611 120.500 0.101 0.000 2.152 113 R HA -0.051 4.290 4.340 0.003 0.000 0.232 113 R C 1.606 177.923 176.300 0.028 0.000 1.117 113 R CA 1.458 57.600 56.100 0.071 0.000 0.981 113 R CB -0.188 30.162 30.300 0.085 0.000 0.870 113 R HN 0.437 nan 8.270 nan 0.000 0.451 114 V N -1.335 118.588 119.914 0.015 0.000 2.922 114 V HA -0.018 4.104 4.120 0.003 0.000 0.242 114 V C 0.108 176.040 176.094 -0.270 0.000 1.094 114 V CA 0.837 63.054 62.300 -0.137 0.000 1.106 114 V CB 0.002 31.715 31.823 -0.184 0.000 0.799 114 V HN 0.256 nan 8.190 nan 0.000 0.474 115 H N 1.074 120.199 119.070 0.091 0.000 2.423 115 H HA 0.261 4.818 4.556 0.002 0.000 0.237 115 H C -1.862 173.446 175.328 -0.033 0.000 1.391 115 H CA -1.535 54.530 56.048 0.029 0.000 1.453 115 H CB 1.184 30.962 29.762 0.027 0.000 1.484 115 H HN 0.159 nan 8.280 nan 0.000 0.505 116 P HA -0.148 nan 4.420 nan 0.000 0.228 116 P C 0.467 177.779 177.300 0.020 0.000 1.151 116 P CA 1.014 64.134 63.100 0.034 0.000 0.770 116 P CB 0.468 32.184 31.700 0.027 0.000 0.786 117 D N -0.327 120.093 120.400 0.034 0.000 2.388 117 D HA 0.048 4.690 4.640 0.003 0.000 0.221 117 D C 0.841 177.136 176.300 -0.008 0.000 1.133 117 D CA -0.453 53.555 54.000 0.012 0.000 0.831 117 D CB -0.892 39.920 40.800 0.020 0.000 0.962 117 D HN 0.111 nan 8.370 nan 0.000 0.502 118 L N -0.711 120.492 121.223 -0.033 0.000 2.473 118 L HA 0.588 4.929 4.340 0.003 0.000 0.268 118 L C 0.018 176.875 176.870 -0.022 0.000 1.215 118 L CA -1.054 53.743 54.840 -0.072 0.000 0.823 118 L CB 0.214 42.137 42.059 -0.226 0.000 1.099 118 L HN -0.001 nan 8.230 nan 0.000 0.483 119 A N 2.275 125.105 122.820 0.017 0.000 2.337 119 A HA 0.798 5.119 4.320 0.003 0.000 0.329 119 A C -0.659 176.996 177.584 0.117 0.000 1.146 119 A CA -0.656 51.419 52.037 0.064 0.000 0.800 119 A CB 1.415 20.464 19.000 0.082 0.000 1.220 119 A HN 0.655 nan 8.150 nan 0.000 0.472 120 V N 3.173 123.165 119.914 0.130 0.000 2.435 120 V HA 0.410 4.532 4.120 0.003 0.000 0.290 120 V C -0.326 175.882 176.094 0.190 0.000 1.030 120 V CA -0.186 62.230 62.300 0.195 0.000 0.881 120 V CB 1.331 33.266 31.823 0.187 0.000 0.983 120 V HN 0.719 nan 8.190 nan 0.000 0.445 121 I N 4.447 125.147 120.570 0.217 0.000 2.382 121 I HA 0.316 4.487 4.170 0.003 0.000 0.286 121 I C -0.845 175.395 176.117 0.206 0.000 1.002 121 I CA -0.245 61.160 61.300 0.176 0.000 1.135 121 I CB 1.345 39.428 38.000 0.138 0.000 1.288 121 I HN 0.646 nan 8.210 nan 0.000 0.448 122 W N 8.240 129.537 121.300 -0.004 0.000 2.296 122 W HA 0.479 5.130 4.660 -0.015 0.000 0.316 122 W C -1.478 175.075 176.519 0.057 0.000 1.022 122 W CA -0.550 56.821 57.345 0.044 0.000 1.324 122 W CB 1.518 30.951 29.460 -0.044 0.000 1.227 122 W HN 0.086 nan 8.180 nan 0.000 0.409 123 V N 7.015 126.859 119.914 -0.117 0.000 2.364 123 V HA 0.314 4.436 4.120 0.003 0.000 0.272 123 V C -0.101 175.903 176.094 -0.151 0.000 1.036 123 V CA 0.168 62.292 62.300 -0.293 0.000 0.880 123 V CB 1.114 32.295 31.823 -1.070 0.000 0.991 123 V HN 0.455 nan 8.190 nan 0.000 0.460 124 D N 3.059 123.526 120.400 0.111 0.000 2.720 124 D HA 0.389 5.031 4.640 0.003 0.000 0.239 124 D C 0.384 176.761 176.300 0.130 0.000 1.218 124 D CA 0.006 54.143 54.000 0.229 0.000 0.748 124 D CB 2.398 43.550 40.800 0.588 0.000 1.387 124 D HN 0.414 nan 8.370 nan 0.000 0.438 125 A N 1.483 124.308 122.820 0.009 0.000 2.119 125 A HA 0.088 4.410 4.320 0.003 0.000 0.216 125 A C 0.314 177.640 177.584 -0.430 0.000 1.152 125 A CA 1.136 53.021 52.037 -0.254 0.000 0.708 125 A CB -0.327 18.418 19.000 -0.425 0.000 0.805 125 A HN 0.542 nan 8.150 nan 0.000 0.460 126 H N -2.662 116.475 119.070 0.112 0.000 2.670 126 H HA 0.424 4.997 4.556 0.028 0.000 0.361 126 H C 1.261 176.572 175.328 -0.027 0.000 1.169 126 H CA 0.081 56.154 56.048 0.042 0.000 1.198 126 H CB 1.305 31.127 29.762 0.100 0.000 1.700 126 H HN 0.114 nan 8.280 nan 0.000 0.542 127 T N -2.767 111.714 114.554 -0.121 0.000 3.054 127 T HA -0.024 4.328 4.350 0.003 0.000 0.259 127 T C 0.167 174.738 174.700 -0.215 0.000 1.092 127 T CA 0.376 62.179 62.100 -0.494 0.000 1.121 127 T CB -0.185 68.312 68.868 -0.618 0.000 0.912 127 T HN 0.664 nan 8.240 nan 0.000 0.489 128 D N 0.336 120.717 120.400 -0.032 0.000 2.701 128 D HA -0.145 4.496 4.640 0.003 0.000 0.235 128 D C 0.072 176.298 176.300 -0.125 0.000 1.155 128 D CA 0.376 54.364 54.000 -0.020 0.000 0.649 128 D CB -1.574 39.285 40.800 0.099 0.000 1.050 128 D HN 0.586 nan 8.370 nan 0.000 0.425 129 I N -0.827 119.671 120.570 -0.121 0.000 3.947 129 I HA 0.016 4.188 4.170 0.003 0.000 0.327 129 I C 0.354 176.408 176.117 -0.106 0.000 1.519 129 I CA -0.299 60.929 61.300 -0.120 0.000 1.122 129 I CB 0.157 38.093 38.000 -0.108 0.000 1.146 129 I HN -0.096 nan 8.210 nan 0.000 0.442 130 N N 1.945 120.591 118.700 -0.090 0.000 2.479 130 N HA 0.079 4.821 4.740 0.003 0.000 0.257 130 N C 0.203 175.612 175.510 -0.168 0.000 1.232 130 N CA 0.593 53.585 53.050 -0.095 0.000 0.920 130 N CB 1.022 39.469 38.487 -0.067 0.000 1.105 130 N HN 0.257 nan 8.380 nan 0.000 0.444 131 T N -1.529 112.895 114.554 -0.217 0.000 2.923 131 T HA 0.392 4.743 4.350 0.003 0.000 0.281 131 T C -1.969 172.536 174.700 -0.326 0.000 0.995 131 T CA -1.762 60.066 62.100 -0.452 0.000 0.985 131 T CB 1.780 70.399 68.868 -0.416 0.000 1.114 131 T HN 0.114 nan 8.240 nan 0.000 0.548 132 P HA 0.075 nan 4.420 nan 0.000 0.223 132 P C 1.155 178.418 177.300 -0.063 0.000 1.144 132 P CA 0.820 63.842 63.100 -0.131 0.000 0.783 132 P CB -0.031 31.663 31.700 -0.009 0.000 0.771 133 L N -2.082 119.101 121.223 -0.066 0.000 2.463 133 L HA 0.053 4.395 4.340 0.003 0.000 0.219 133 L C 2.116 178.959 176.870 -0.046 0.000 1.088 133 L CA 1.466 56.287 54.840 -0.032 0.000 0.849 133 L CB -0.886 41.179 42.059 0.010 0.000 1.012 133 L HN 0.086 nan 8.230 nan 0.000 0.468 134 T N -5.051 109.467 114.554 -0.061 0.000 3.037 134 T HA -0.022 4.330 4.350 0.003 0.000 0.251 134 T C 1.108 175.778 174.700 -0.049 0.000 1.079 134 T CA 0.054 62.123 62.100 -0.052 0.000 1.067 134 T CB -0.174 68.666 68.868 -0.045 0.000 0.948 134 T HN 0.048 nan 8.240 nan 0.000 0.496 135 T N 1.493 116.014 114.554 -0.056 0.000 2.940 135 T HA 0.190 4.542 4.350 0.003 0.000 0.309 135 T C 1.023 175.704 174.700 -0.032 0.000 1.056 135 T CA 0.071 62.146 62.100 -0.042 0.000 1.137 135 T CB 0.492 69.338 68.868 -0.037 0.000 0.976 135 T HN 0.295 nan 8.240 nan 0.000 0.547 136 S N 2.100 117.785 115.700 -0.026 0.000 2.503 136 S HA 0.043 4.515 4.470 0.003 0.000 0.215 136 S C 2.100 176.690 174.600 -0.017 0.000 1.003 136 S CA 0.373 58.560 58.200 -0.022 0.000 0.910 136 S CB 0.240 63.428 63.200 -0.020 0.000 0.790 136 S HN 0.875 nan 8.310 nan 0.000 0.514 137 S N 0.282 115.974 115.700 -0.014 0.000 2.545 137 S HA 0.450 4.921 4.470 0.003 0.000 0.232 137 S C 1.636 176.236 174.600 0.001 0.000 1.070 137 S CA 0.698 58.894 58.200 -0.007 0.000 0.923 137 S CB -0.024 63.171 63.200 -0.008 0.000 0.806 137 S HN 0.710 nan 8.310 nan 0.000 0.506 138 G N 1.873 110.674 108.800 0.002 0.000 2.175 138 G HA2 -0.207 3.755 3.960 0.003 0.000 0.244 138 G HA3 -0.207 3.755 3.960 0.003 0.000 0.244 138 G C -0.363 174.557 174.900 0.033 0.000 0.982 138 G CA -0.082 45.030 45.100 0.019 0.000 0.641 138 G HN 0.513 nan 8.290 nan 0.000 0.527 139 N N 0.640 119.353 118.700 0.021 0.000 2.452 139 N HA 0.346 5.087 4.740 0.003 0.000 0.266 139 N C 1.614 177.146 175.510 0.037 0.000 1.175 139 N CA -0.127 52.940 53.050 0.029 0.000 0.945 139 N CB 1.159 39.655 38.487 0.015 0.000 1.063 139 N HN 0.233 nan 8.380 nan 0.000 0.472 140 L N 1.363 122.619 121.223 0.055 0.000 2.362 140 L HA -0.084 4.258 4.340 0.003 0.000 0.219 140 L C 2.070 178.977 176.870 0.062 0.000 1.134 140 L CA 0.576 55.440 54.840 0.039 0.000 0.807 140 L CB -0.171 41.914 42.059 0.043 0.000 0.927 140 L HN 0.578 nan 8.230 nan 0.000 0.447 141 A N -0.055 122.820 122.820 0.093 0.000 2.172 141 A HA -0.026 4.296 4.320 0.003 0.000 0.216 141 A C 2.044 179.701 177.584 0.122 0.000 1.154 141 A CA 1.344 53.465 52.037 0.140 0.000 0.701 141 A CB -0.599 18.483 19.000 0.137 0.000 0.789 141 A HN 0.420 nan 8.150 nan 0.000 0.465 142 G N -1.648 107.188 108.800 0.059 0.000 3.337 142 G HA2 0.311 4.272 3.960 0.003 0.000 0.246 142 G HA3 0.311 4.272 3.960 0.003 0.000 0.246 142 G C 0.813 175.720 174.900 0.011 0.000 1.131 142 G CA 0.132 45.248 45.100 0.027 0.000 0.773 142 G HN 0.567 nan 8.290 nan 0.000 0.544 143 Q N -0.540 119.278 119.800 0.029 0.000 2.140 143 Q HA 0.094 4.436 4.340 0.003 0.000 0.227 143 Q C -1.378 174.679 176.000 0.096 0.000 0.798 143 Q CA -0.847 54.976 55.803 0.033 0.000 0.987 143 Q CB 1.016 29.801 28.738 0.078 0.000 1.161 143 Q HN 0.210 nan 8.270 nan 0.000 0.480 144 P HA -0.223 nan 4.420 nan 0.000 0.215 144 P C 1.407 178.747 177.300 0.067 0.000 1.163 144 P CA 1.331 64.493 63.100 0.104 0.000 0.894 144 P CB 0.089 31.912 31.700 0.204 0.000 0.791 145 V N -0.235 119.597 119.914 -0.137 0.000 2.594 145 V HA -0.247 3.875 4.120 0.003 0.000 0.253 145 V C 2.454 178.505 176.094 -0.071 0.000 1.069 145 V CA 2.022 64.198 62.300 -0.208 0.000 1.082 145 V CB -1.853 29.718 31.823 -0.419 0.000 0.680 145 V HN 0.124 nan 8.190 nan 0.000 0.469 146 A N -0.508 122.281 122.820 -0.052 0.000 1.972 146 A HA -0.138 4.184 4.320 0.003 0.000 0.219 146 A C 1.916 179.446 177.584 -0.089 0.000 1.169 146 A CA 1.597 53.559 52.037 -0.125 0.000 0.635 146 A CB -0.598 18.199 19.000 -0.338 0.000 0.810 146 A HN 0.503 nan 8.150 nan 0.000 0.446 147 F N -0.669 119.229 119.950 -0.086 0.000 2.710 147 F HA 0.183 4.677 4.527 -0.055 0.000 0.298 147 F C 1.747 177.543 175.800 -0.007 0.000 1.137 147 F CA 0.538 58.535 58.000 -0.005 0.000 1.444 147 F CB -0.028 38.905 39.000 -0.111 0.000 1.111 147 F HN 0.086 nan 8.300 nan 0.000 0.580 148 L N -0.891 120.413 121.223 0.134 0.000 2.408 148 L HA 0.118 4.459 4.340 0.003 0.000 0.215 148 L C 0.490 177.372 176.870 0.019 0.000 1.081 148 L CA 0.169 55.049 54.840 0.066 0.000 0.840 148 L CB -0.039 42.053 42.059 0.055 0.000 1.002 148 L HN -0.098 nan 8.230 nan 0.000 0.468 149 L N 0.657 121.882 121.223 0.004 0.000 2.319 149 L HA 0.114 4.456 4.340 0.003 0.000 0.280 149 L C 1.205 178.067 176.870 -0.014 0.000 1.099 149 L CA -0.106 54.726 54.840 -0.013 0.000 0.828 149 L CB 1.237 43.282 42.059 -0.025 0.000 1.150 149 L HN 0.084 nan 8.230 nan 0.000 0.442 150 K N 1.878 122.265 120.400 -0.022 0.000 2.063 150 K HA -0.190 4.132 4.320 0.003 0.000 0.208 150 K C 1.396 177.973 176.600 -0.038 0.000 1.048 150 K CA 1.493 57.761 56.287 -0.032 0.000 0.928 150 K CB 0.080 32.564 32.500 -0.028 0.000 0.713 150 K HN 0.527 nan 8.250 nan 0.000 0.442 151 E N 0.759 120.941 120.200 -0.029 0.000 2.396 151 E HA -0.111 4.241 4.350 0.003 0.000 0.200 151 E C 1.254 177.838 176.600 -0.027 0.000 1.023 151 E CA 0.743 57.125 56.400 -0.030 0.000 0.857 151 E CB -0.008 29.676 29.700 -0.026 0.000 0.775 151 E HN 0.256 nan 8.360 nan 0.000 0.525 152 L N 0.051 121.264 121.223 -0.017 0.000 2.640 152 L HA 0.148 4.489 4.340 0.003 0.000 0.230 152 L C 0.778 177.603 176.870 -0.075 0.000 1.123 152 L CA -0.299 54.550 54.840 0.016 0.000 0.900 152 L CB 0.142 42.260 42.059 0.098 0.000 1.146 152 L HN -0.060 nan 8.230 nan 0.000 0.484 153 K N 0.866 121.186 120.400 -0.133 0.000 2.451 153 K HA 0.140 4.462 4.320 0.003 0.000 0.280 153 K C 1.185 177.613 176.600 -0.287 0.000 1.020 153 K CA 0.965 57.103 56.287 -0.249 0.000 1.008 153 K CB 0.412 32.815 32.500 -0.163 0.000 0.917 153 K HN 0.196 nan 8.250 nan 0.000 0.478 154 G N 3.487 112.019 108.800 -0.446 0.000 2.168 154 G HA2 -0.255 3.707 3.960 0.003 0.000 0.263 154 G HA3 -0.255 3.707 3.960 0.003 0.000 0.263 154 G C 0.618 175.350 174.900 -0.280 0.000 0.977 154 G CA 0.373 45.270 45.100 -0.339 0.000 0.659 154 G HN 0.653 nan 8.290 nan 0.000 0.533 155 K N -0.596 119.620 120.400 -0.307 0.000 2.426 155 K HA 0.316 4.638 4.320 0.003 0.000 0.193 155 K C 0.561 177.199 176.600 0.063 0.000 1.028 155 K CA 0.828 57.079 56.287 -0.060 0.000 1.047 155 K CB -0.090 32.453 32.500 0.072 0.000 0.821 155 K HN 0.801 nan 8.250 nan 0.000 0.513 156 F N -0.457 119.434 119.950 -0.099 0.000 2.668 156 F HA 0.506 5.069 4.527 0.060 0.000 0.309 156 F C -2.892 172.881 175.800 -0.045 0.000 1.117 156 F CA -2.981 54.971 58.000 -0.080 0.000 0.951 156 F CB 0.291 39.211 39.000 -0.133 0.000 1.323 156 F HN -0.264 nan 8.300 nan 0.000 0.451 157 P HA 0.064 nan 4.420 nan 0.000 0.269 157 P C -0.828 176.575 177.300 0.173 0.000 1.209 157 P CA -0.063 63.150 63.100 0.189 0.000 0.776 157 P CB 0.749 32.670 31.700 0.368 0.000 0.876 158 D N 1.317 121.729 120.400 0.020 0.000 2.412 158 D HA 0.072 4.713 4.640 0.003 0.000 0.257 158 D C 0.182 176.364 176.300 -0.196 0.000 1.217 158 D CA 0.235 54.203 54.000 -0.053 0.000 0.897 158 D CB 0.487 41.248 40.800 -0.063 0.000 1.132 158 D HN 0.044 nan 8.370 nan 0.000 0.493 159 V N 5.232 125.092 119.914 -0.090 0.000 2.498 159 V HA 0.147 4.269 4.120 0.003 0.000 0.279 159 V C -1.909 174.151 176.094 -0.056 0.000 1.048 159 V CA -1.600 60.531 62.300 -0.281 0.000 0.967 159 V CB 1.071 32.993 31.823 0.165 0.000 0.988 159 V HN 0.352 nan 8.190 nan 0.000 0.473 160 P HA 0.202 nan 4.420 nan 0.000 0.261 160 P C 0.927 178.304 177.300 0.128 0.000 1.183 160 P CA 1.447 64.525 63.100 -0.037 0.000 0.761 160 P CB 0.446 32.113 31.700 -0.054 0.000 0.785 161 G N 1.917 110.766 108.800 0.083 0.000 2.195 161 G HA2 -0.277 3.684 3.960 0.003 0.000 0.224 161 G HA3 -0.277 3.684 3.960 0.003 0.000 0.224 161 G C 0.390 175.222 174.900 -0.113 0.000 0.990 161 G CA -0.396 44.684 45.100 -0.033 0.000 0.639 161 G HN 0.450 nan 8.290 nan 0.000 0.514 162 F N 1.827 121.850 119.950 0.122 0.000 2.683 162 F HA 0.286 4.827 4.527 0.024 0.000 0.306 162 F C 2.167 177.843 175.800 -0.208 0.000 1.102 162 F CA 0.662 58.630 58.000 -0.055 0.000 1.244 162 F CB 0.731 39.762 39.000 0.052 0.000 1.029 162 F HN 0.230 nan 8.300 nan 0.000 0.545 163 S N 0.484 116.242 115.700 0.098 0.000 2.442 163 S HA -0.191 4.281 4.470 0.003 0.000 0.236 163 S C 1.784 176.403 174.600 0.032 0.000 1.007 163 S CA 0.849 59.080 58.200 0.052 0.000 0.965 163 S CB -0.842 62.408 63.200 0.084 0.000 0.773 163 S HN 0.683 nan 8.310 nan 0.000 0.504 164 W N 1.817 123.153 121.300 0.059 0.000 2.800 164 W HA 0.341 5.002 4.660 0.001 0.000 0.249 164 W C -0.352 176.212 176.519 0.075 0.000 1.294 164 W CA -0.437 56.934 57.345 0.042 0.000 1.402 164 W CB -0.968 28.496 29.460 0.006 0.000 1.126 164 W HN -0.007 nan 8.180 nan 0.000 0.652 165 V N 3.030 122.448 119.914 -0.826 0.000 2.583 165 V HA 0.236 4.358 4.120 0.003 0.000 0.287 165 V C 0.190 176.140 176.094 -0.240 0.000 1.051 165 V CA 0.425 62.291 62.300 -0.724 0.000 1.010 165 V CB 1.109 32.503 31.823 -0.715 0.000 0.988 165 V HN -0.057 nan 8.190 nan 0.000 0.478 166 T N 6.438 120.913 114.554 -0.132 0.000 2.847 166 T HA 0.369 4.720 4.350 0.003 0.000 0.291 166 T C -2.586 172.091 174.700 -0.038 0.000 0.998 166 T CA -1.118 60.949 62.100 -0.057 0.000 0.967 166 T CB 1.547 70.410 68.868 -0.009 0.000 0.954 166 T HN 0.453 nan 8.240 nan 0.000 0.441 167 P HA 0.067 nan 4.420 nan 0.000 0.255 167 P C 0.320 177.616 177.300 -0.007 0.000 1.161 167 P CA 0.141 63.230 63.100 -0.018 0.000 0.768 167 P CB 0.351 32.031 31.700 -0.033 0.000 0.746 168 A N 5.621 128.445 122.820 0.007 0.000 1.878 168 A HA 0.044 4.366 4.320 0.003 0.000 0.213 168 A C 1.079 178.664 177.584 0.000 0.000 1.192 168 A CA 1.053 53.096 52.037 0.011 0.000 0.619 168 A CB -0.435 18.579 19.000 0.024 0.000 0.837 168 A HN 0.604 nan 8.150 nan 0.000 0.446 169 I N -1.810 118.758 120.570 -0.004 0.000 2.910 169 I HA 0.627 4.799 4.170 0.003 0.000 0.310 169 I C -0.118 175.992 176.117 -0.013 0.000 1.043 169 I CA -0.740 60.554 61.300 -0.009 0.000 1.053 169 I CB 1.204 39.198 38.000 -0.010 0.000 1.242 169 I HN 0.177 nan 8.210 nan 0.000 0.452 170 S N 2.503 118.196 115.700 -0.011 0.000 2.654 170 S HA 0.644 5.115 4.470 0.003 0.000 0.283 170 S C 1.168 175.764 174.600 -0.007 0.000 1.180 170 S CA -0.067 58.126 58.200 -0.012 0.000 1.021 170 S CB 1.543 64.736 63.200 -0.012 0.000 1.018 170 S HN 1.120 nan 8.310 nan 0.000 0.532 171 A N 1.491 124.307 122.820 -0.006 0.000 2.084 171 A HA -0.081 4.241 4.320 0.003 0.000 0.221 171 A C 1.920 179.528 177.584 0.041 0.000 1.161 171 A CA 1.746 53.784 52.037 0.002 0.000 0.653 171 A CB -0.794 18.205 19.000 -0.002 0.000 0.802 171 A HN 0.763 nan 8.150 nan 0.000 0.457 172 K N 0.097 120.525 120.400 0.047 0.000 2.459 172 K HA 0.018 4.340 4.320 0.003 0.000 0.193 172 K C 0.160 176.818 176.600 0.097 0.000 1.030 172 K CA 0.703 57.048 56.287 0.096 0.000 1.026 172 K CB 0.116 32.632 32.500 0.027 0.000 0.809 172 K HN 0.416 nan 8.250 nan 0.000 0.504 173 D N -0.202 120.234 120.400 0.061 0.000 2.424 173 D HA 0.110 4.751 4.640 0.003 0.000 0.220 173 D C -0.289 176.060 176.300 0.082 0.000 1.150 173 D CA 0.066 54.100 54.000 0.056 0.000 0.831 173 D CB 0.541 41.349 40.800 0.014 0.000 0.981 173 D HN 0.194 nan 8.370 nan 0.000 0.500 174 I N 0.341 120.962 120.570 0.084 0.000 2.689 174 I HA 0.338 4.510 4.170 0.003 0.000 0.299 174 I C -1.547 174.579 176.117 0.014 0.000 1.059 174 I CA -0.792 60.511 61.300 0.005 0.000 1.055 174 I CB 2.423 40.324 38.000 -0.166 0.000 1.243 174 I HN -0.405 nan 8.210 nan 0.000 0.425 175 V N 7.005 126.925 119.914 0.011 0.000 2.577 175 V HA 0.400 4.521 4.120 0.003 0.000 0.303 175 V C -1.163 174.978 176.094 0.078 0.000 1.042 175 V CA -0.493 61.846 62.300 0.065 0.000 0.872 175 V CB 1.683 33.613 31.823 0.178 0.000 0.998 175 V HN 0.528 nan 8.190 nan 0.000 0.423 176 Y N 4.678 125.099 120.300 0.201 0.000 2.310 176 Y HA 0.683 5.226 4.550 -0.011 0.000 0.326 176 Y C 0.273 176.325 175.900 0.254 0.000 1.151 176 Y CA -0.670 57.566 58.100 0.226 0.000 1.195 176 Y CB 1.473 40.027 38.460 0.156 0.000 1.210 176 Y HN 0.417 nan 8.280 nan 0.000 0.483 177 I N 1.531 122.325 120.570 0.373 0.000 2.512 177 I HA 0.454 4.626 4.170 0.003 0.000 0.287 177 I C 0.398 176.605 176.117 0.151 0.000 1.069 177 I CA -0.445 60.997 61.300 0.237 0.000 1.056 177 I CB 2.028 40.077 38.000 0.082 0.000 1.229 177 I HN 0.812 nan 8.210 nan 0.000 0.429 178 G N 5.132 114.016 108.800 0.138 0.000 2.184 178 G HA2 -0.171 3.791 3.960 0.003 0.000 0.206 178 G HA3 -0.171 3.791 3.960 0.003 0.000 0.206 178 G C 0.112 175.035 174.900 0.039 0.000 0.995 178 G CA -0.719 44.426 45.100 0.075 0.000 0.651 178 G HN 0.458 nan 8.290 nan 0.000 0.511 179 L N 0.510 121.753 121.223 0.034 0.000 2.559 179 L HA 0.333 4.674 4.340 0.003 0.000 0.282 179 L C 1.711 178.537 176.870 -0.073 0.000 1.232 179 L CA 1.327 56.126 54.840 -0.068 0.000 0.885 179 L CB 0.301 42.269 42.059 -0.153 0.000 1.131 179 L HN 0.591 nan 8.230 nan 0.000 0.498 180 R N 0.084 120.511 120.500 -0.122 0.000 2.371 180 R HA 0.174 4.516 4.340 0.003 0.000 0.261 180 R C -0.737 175.499 176.300 -0.107 0.000 0.768 180 R CA -0.426 55.617 56.100 -0.095 0.000 0.992 180 R CB 0.133 30.396 30.300 -0.061 0.000 1.687 180 R HN 0.503 nan 8.270 nan 0.000 0.463 181 D N 1.366 121.682 120.400 -0.140 0.000 2.586 181 D HA 0.219 4.860 4.640 0.003 0.000 0.254 181 D C -1.414 174.888 176.300 0.003 0.000 1.248 181 D CA -0.275 53.690 54.000 -0.059 0.000 0.843 181 D CB 1.635 42.411 40.800 -0.041 0.000 1.332 181 D HN 0.055 nan 8.370 nan 0.000 0.523 182 V N 2.407 122.293 119.914 -0.047 0.000 2.417 182 V HA 0.407 4.529 4.120 0.003 0.000 0.291 182 V C 0.395 176.471 176.094 -0.030 0.000 1.024 182 V CA -0.949 61.319 62.300 -0.054 0.000 0.861 182 V CB 1.701 33.453 31.823 -0.117 0.000 0.985 182 V HN 0.316 nan 8.190 nan 0.000 0.436 183 D N 5.572 125.966 120.400 -0.010 0.000 2.368 183 D HA 0.179 4.821 4.640 0.003 0.000 0.240 183 D C -1.467 174.839 176.300 0.009 0.000 1.169 183 D CA -1.466 52.531 54.000 -0.006 0.000 0.906 183 D CB 1.306 42.102 40.800 -0.006 0.000 1.187 183 D HN 0.235 nan 8.370 nan 0.000 0.435 184 P HA -0.102 nan 4.420 nan 0.000 0.215 184 P C 1.375 178.724 177.300 0.083 0.000 1.157 184 P CA 1.545 64.667 63.100 0.037 0.000 0.868 184 P CB 0.146 31.848 31.700 0.003 0.000 0.788 185 G N -0.207 108.616 108.800 0.038 0.000 2.422 185 G HA2 -0.257 3.704 3.960 0.003 0.000 0.218 185 G HA3 -0.257 3.704 3.960 0.003 0.000 0.218 185 G C 1.455 176.409 174.900 0.089 0.000 1.146 185 G CA 0.688 45.818 45.100 0.050 0.000 0.769 185 G HN 0.295 nan 8.290 nan 0.000 0.547 186 E N -0.693 119.529 120.200 0.037 0.000 2.072 186 E HA -0.127 4.225 4.350 0.003 0.000 0.191 186 E C 2.157 178.749 176.600 -0.012 0.000 0.985 186 E CA 0.599 56.993 56.400 -0.009 0.000 0.801 186 E CB -0.296 29.372 29.700 -0.055 0.000 0.750 186 E HN 0.563 nan 8.360 nan 0.000 0.452 187 H N -0.216 118.814 119.070 -0.067 0.000 2.353 187 H HA -0.184 4.370 4.556 -0.003 0.000 0.300 187 H C 2.047 177.357 175.328 -0.031 0.000 1.090 187 H CA 1.591 57.582 56.048 -0.095 0.000 1.327 187 H CB -0.044 29.671 29.762 -0.078 0.000 1.383 187 H HN 0.230 nan 8.280 nan 0.000 0.508 188 Y N 1.254 121.517 120.300 -0.063 0.000 2.165 188 Y HA -0.198 4.349 4.550 -0.005 0.000 0.286 188 Y C 2.519 178.350 175.900 -0.116 0.000 1.155 188 Y CA 1.747 59.795 58.100 -0.087 0.000 1.164 188 Y CB -0.520 37.925 38.460 -0.025 0.000 0.978 188 Y HN 0.132 nan 8.280 nan 0.000 0.513 189 I N 0.582 121.112 120.570 -0.067 0.000 2.179 189 I HA -0.298 3.873 4.170 0.003 0.000 0.242 189 I C 2.494 178.498 176.117 -0.187 0.000 1.088 189 I CA 1.896 63.117 61.300 -0.131 0.000 1.357 189 I CB -0.570 37.416 38.000 -0.023 0.000 1.051 189 I HN 0.383 nan 8.210 nan 0.000 0.409 190 I N -1.172 119.287 120.570 -0.185 0.000 2.394 190 I HA -0.192 3.980 4.170 0.003 0.000 0.251 190 I C 2.295 178.318 176.117 -0.157 0.000 1.136 190 I CA 1.372 62.586 61.300 -0.143 0.000 1.425 190 I CB -0.460 37.428 38.000 -0.186 0.000 1.079 190 I HN 0.070 nan 8.210 nan 0.000 0.425 191 K N 1.356 121.579 120.400 -0.296 0.000 2.044 191 K HA 0.005 4.327 4.320 0.003 0.000 0.204 191 K C 2.172 178.623 176.600 -0.248 0.000 1.049 191 K CA 1.779 57.908 56.287 -0.263 0.000 0.945 191 K CB -0.891 31.385 32.500 -0.375 0.000 0.724 191 K HN 0.354 nan 8.250 nan 0.000 0.440 192 T N 1.973 116.299 114.554 -0.381 0.000 2.788 192 T HA -0.076 4.276 4.350 0.003 0.000 0.268 192 T C 1.563 176.139 174.700 -0.206 0.000 1.044 192 T CA 0.877 62.755 62.100 -0.369 0.000 1.139 192 T CB -0.034 68.454 68.868 -0.633 0.000 0.867 192 T HN -0.053 nan 8.240 nan 0.000 0.454 193 L N 0.376 121.501 121.223 -0.164 0.000 2.591 193 L HA 0.359 4.701 4.340 0.003 0.000 0.228 193 L C 1.778 178.617 176.870 -0.051 0.000 1.133 193 L CA 0.416 55.204 54.840 -0.087 0.000 0.880 193 L CB -1.022 41.000 42.059 -0.063 0.000 1.033 193 L HN 0.427 nan 8.230 nan 0.000 0.450 194 G N 0.540 109.305 108.800 -0.059 0.000 2.295 194 G HA2 -0.301 3.661 3.960 0.003 0.000 0.287 194 G HA3 -0.301 3.661 3.960 0.003 0.000 0.287 194 G C 0.382 175.283 174.900 0.002 0.000 1.055 194 G CA 0.117 45.198 45.100 -0.032 0.000 0.922 194 G HN 0.319 nan 8.290 nan 0.000 0.503 195 I N -0.308 120.281 120.570 0.032 0.000 2.529 195 I HA 0.228 4.400 4.170 0.003 0.000 0.284 195 I C 0.836 176.975 176.117 0.035 0.000 1.082 195 I CA -0.622 60.721 61.300 0.073 0.000 1.406 195 I CB 1.020 39.104 38.000 0.140 0.000 1.405 195 I HN 0.049 nan 8.210 nan 0.000 0.548 196 K N 7.187 127.512 120.400 -0.125 0.000 2.339 196 K HA 0.260 4.581 4.320 0.003 0.000 0.286 196 K C -1.233 175.245 176.600 -0.202 0.000 1.050 196 K CA 0.149 56.167 56.287 -0.449 0.000 0.956 196 K CB 0.299 32.184 32.500 -1.024 0.000 0.990 196 K HN 0.422 nan 8.250 nan 0.000 0.475 197 Y N 1.139 121.219 120.300 -0.368 0.000 2.609 197 Y HA 0.621 5.178 4.550 0.011 0.000 0.336 197 Y C -1.496 174.091 175.900 -0.521 0.000 1.129 197 Y CA -1.636 56.346 58.100 -0.197 0.000 1.040 197 Y CB 1.008 39.465 38.460 -0.006 0.000 1.310 197 Y HN 0.296 nan 8.280 nan 0.000 0.460 198 F N 2.186 122.261 119.950 0.207 0.000 2.552 198 F HA 0.505 5.033 4.527 0.000 0.000 0.369 198 F C 0.371 176.274 175.800 0.171 0.000 1.112 198 F CA -0.713 57.355 58.000 0.112 0.000 1.129 198 F CB 1.417 40.429 39.000 0.020 0.000 1.360 198 F HN 0.727 nan 8.300 nan 0.000 0.473 199 S N 2.108 118.001 115.700 0.322 0.000 2.626 199 S HA 0.180 4.652 4.470 0.003 0.000 0.257 199 S C 1.487 176.173 174.600 0.143 0.000 1.288 199 S CA -0.748 57.560 58.200 0.180 0.000 0.980 199 S CB 0.730 64.002 63.200 0.119 0.000 0.975 199 S HN 0.488 nan 8.310 nan 0.000 0.577 200 M N 0.767 120.417 119.600 0.082 0.000 2.267 200 M HA -0.074 4.408 4.480 0.003 0.000 0.263 200 M C 2.172 178.514 176.300 0.070 0.000 1.063 200 M CA 1.437 56.778 55.300 0.069 0.000 1.090 200 M CB -2.364 30.261 32.600 0.042 0.000 1.392 200 M HN 0.826 nan 8.290 nan 0.000 0.422 201 T N 0.440 115.036 114.554 0.070 0.000 2.746 201 T HA -0.151 4.201 4.350 0.003 0.000 0.267 201 T C 1.708 176.453 174.700 0.076 0.000 1.039 201 T CA 1.550 63.687 62.100 0.062 0.000 1.142 201 T CB -0.093 68.811 68.868 0.059 0.000 0.866 201 T HN 0.330 nan 8.240 nan 0.000 0.444 202 E N 0.531 120.799 120.200 0.113 0.000 2.152 202 E HA -0.012 4.340 4.350 0.003 0.000 0.192 202 E C 2.305 178.990 176.600 0.141 0.000 0.983 202 E CA 0.353 56.839 56.400 0.143 0.000 0.818 202 E CB -0.485 29.345 29.700 0.216 0.000 0.758 202 E HN 0.255 nan 8.360 nan 0.000 0.467 203 V N 1.591 121.579 119.914 0.123 0.000 2.343 203 V HA -0.242 3.880 4.120 0.003 0.000 0.247 203 V C 1.435 177.549 176.094 0.033 0.000 1.051 203 V CA 1.920 64.257 62.300 0.062 0.000 1.036 203 V CB -0.451 31.403 31.823 0.051 0.000 0.654 203 V HN 0.213 nan 8.190 nan 0.000 0.451 204 D N -0.077 120.348 120.400 0.041 0.000 2.117 204 D HA -0.162 4.480 4.640 0.003 0.000 0.197 204 D C 2.145 178.458 176.300 0.021 0.000 0.987 204 D CA 1.409 55.425 54.000 0.027 0.000 0.829 204 D CB -0.144 40.674 40.800 0.029 0.000 0.961 204 D HN 0.455 nan 8.370 nan 0.000 0.460 205 K N 0.473 120.892 120.400 0.032 0.000 2.007 205 K HA -0.043 4.278 4.320 0.003 0.000 0.206 205 K C 2.160 178.772 176.600 0.020 0.000 1.047 205 K CA 0.737 57.040 56.287 0.026 0.000 0.937 205 K CB -0.062 32.459 32.500 0.034 0.000 0.718 205 K HN 0.088 nan 8.250 nan 0.000 0.438 206 L N -0.065 121.175 121.223 0.029 0.000 2.209 206 L HA 0.180 4.522 4.340 0.003 0.000 0.207 206 L C 0.879 177.735 176.870 -0.024 0.000 1.094 206 L CA 0.354 55.202 54.840 0.013 0.000 0.790 206 L CB -0.248 41.834 42.059 0.037 0.000 0.932 206 L HN 0.548 nan 8.230 nan 0.000 0.447 207 G N 0.124 108.903 108.800 -0.035 0.000 2.692 207 G HA2 -0.220 3.741 3.960 0.003 0.000 0.686 207 G HA3 -0.220 3.741 3.960 0.003 0.000 0.686 207 G C -0.042 174.789 174.900 -0.116 0.000 1.243 207 G CA -0.278 44.776 45.100 -0.077 0.000 0.782 207 G HN -0.003 nan 8.290 nan 0.000 0.625 208 I N 2.027 122.499 120.570 -0.164 0.000 2.567 208 I HA 0.105 4.277 4.170 0.003 0.000 0.257 208 I C 2.476 178.479 176.117 -0.190 0.000 1.184 208 I CA 2.831 64.026 61.300 -0.175 0.000 1.451 208 I CB -0.502 37.398 38.000 -0.167 0.000 1.089 208 I HN 0.904 nan 8.210 nan 0.000 0.441 209 G N -0.004 108.624 108.800 -0.287 0.000 2.421 209 G HA2 -0.325 3.637 3.960 0.003 0.000 0.216 209 G HA3 -0.325 3.637 3.960 0.003 0.000 0.216 209 G C 1.730 176.610 174.900 -0.033 0.000 1.171 209 G CA 0.951 45.964 45.100 -0.145 0.000 0.775 209 G HN 0.329 nan 8.290 nan 0.000 0.543 210 K N 0.290 120.643 120.400 -0.078 0.000 2.148 210 K HA 0.060 4.381 4.320 0.003 0.000 0.204 210 K C 2.473 178.976 176.600 -0.163 0.000 1.050 210 K CA 0.893 57.138 56.287 -0.068 0.000 0.942 210 K CB -0.552 31.925 32.500 -0.038 0.000 0.724 210 K HN 0.154 nan 8.250 nan 0.000 0.446 211 V N 0.842 120.602 119.914 -0.258 0.000 2.287 211 V HA -0.293 3.829 4.120 0.003 0.000 0.248 211 V C 2.313 178.001 176.094 -0.677 0.000 1.053 211 V CA 1.823 63.758 62.300 -0.608 0.000 1.027 211 V CB -0.455 31.059 31.823 -0.514 0.000 0.646 211 V HN 0.361 nan 8.190 nan 0.000 0.447 212 M N -0.792 118.564 119.600 -0.406 0.000 2.175 212 M HA -0.120 4.362 4.480 0.003 0.000 0.264 212 M C 2.109 178.105 176.300 -0.506 0.000 1.063 212 M CA 1.379 56.355 55.300 -0.540 0.000 1.119 212 M CB -1.272 31.151 32.600 -0.294 0.000 1.377 212 M HN 0.442 nan 8.290 nan 0.000 0.415 213 E N 0.267 120.359 120.200 -0.181 0.000 2.058 213 E HA -0.207 4.144 4.350 0.003 0.000 0.194 213 E C 1.957 178.549 176.600 -0.013 0.000 0.997 213 E CA 1.300 57.692 56.400 -0.014 0.000 0.801 213 E CB -0.072 29.644 29.700 0.028 0.000 0.746 213 E HN 0.588 nan 8.360 nan 0.000 0.450 214 E N -0.144 120.013 120.200 -0.071 0.000 2.150 214 E HA -0.122 4.230 4.350 0.003 0.000 0.193 214 E C 2.100 178.760 176.600 0.099 0.000 0.985 214 E CA 1.145 57.580 56.400 0.059 0.000 0.814 214 E CB 0.005 29.803 29.700 0.164 0.000 0.752 214 E HN 0.166 nan 8.360 nan 0.000 0.466 215 T N 0.792 115.249 114.554 -0.162 0.000 2.746 215 T HA -0.124 4.228 4.350 0.003 0.000 0.267 215 T C 1.385 176.155 174.700 0.116 0.000 1.039 215 T CA 1.028 63.084 62.100 -0.073 0.000 1.142 215 T CB -0.210 68.405 68.868 -0.421 0.000 0.866 215 T HN 0.083 nan 8.240 nan 0.000 0.444 216 F N 2.003 121.997 119.950 0.072 0.000 2.259 216 F HA 0.005 4.533 4.527 0.003 0.000 0.298 216 F C 2.845 178.690 175.800 0.075 0.000 1.088 216 F CA 0.582 58.619 58.000 0.061 0.000 1.358 216 F CB -1.264 37.746 39.000 0.017 0.000 1.040 216 F HN 0.200 nan 8.300 nan 0.000 0.505 217 S N -0.877 114.984 115.700 0.268 0.000 2.383 217 S HA -0.251 4.221 4.470 0.003 0.000 0.227 217 S C 2.010 176.723 174.600 0.189 0.000 1.026 217 S CA 0.914 59.226 58.200 0.186 0.000 0.981 217 S CB -1.335 61.956 63.200 0.153 0.000 0.818 217 S HN 0.447 nan 8.310 nan 0.000 0.472 218 Y N 2.145 122.511 120.300 0.111 0.000 2.184 218 Y HA 0.176 4.727 4.550 0.002 0.000 0.290 218 Y C 1.970 177.920 175.900 0.085 0.000 1.129 218 Y CA 1.319 59.473 58.100 0.090 0.000 1.144 218 Y CB -0.282 38.241 38.460 0.106 0.000 0.995 218 Y HN 0.191 nan 8.280 nan 0.000 0.513 219 L N -0.646 120.694 121.223 0.195 0.000 2.209 219 L HA -0.049 4.293 4.340 0.003 0.000 0.207 219 L C 1.467 178.358 176.870 0.035 0.000 1.094 219 L CA 0.732 55.623 54.840 0.085 0.000 0.790 219 L CB -0.114 42.081 42.059 0.226 0.000 0.932 219 L HN 0.235 nan 8.230 nan 0.000 0.447 220 L N -1.597 119.672 121.223 0.077 0.000 2.766 220 L HA 0.277 4.619 4.340 0.003 0.000 0.242 220 L C 2.259 179.135 176.870 0.009 0.000 1.136 220 L CA 0.072 54.926 54.840 0.025 0.000 0.933 220 L CB -0.205 41.859 42.059 0.009 0.000 1.241 220 L HN 0.106 nan 8.230 nan 0.000 0.522 221 G N 1.096 109.906 108.800 0.018 0.000 2.514 221 G HA2 -0.267 3.694 3.960 0.003 0.000 0.217 221 G HA3 -0.267 3.694 3.960 0.003 0.000 0.217 221 G C 1.734 176.627 174.900 -0.012 0.000 1.198 221 G CA 0.782 45.889 45.100 0.011 0.000 0.780 221 G HN 0.277 nan 8.290 nan 0.000 0.565 222 R N -0.782 119.698 120.500 -0.033 0.000 2.127 222 R HA 0.160 4.502 4.340 0.003 0.000 0.217 222 R C 0.087 176.369 176.300 -0.030 0.000 1.074 222 R CA 0.681 56.761 56.100 -0.033 0.000 0.991 222 R CB 0.147 30.419 30.300 -0.047 0.000 0.895 222 R HN 0.116 nan 8.270 nan 0.000 0.450 223 K N 0.830 121.210 120.400 -0.033 0.000 2.523 223 K HA 0.288 4.610 4.320 0.003 0.000 0.257 223 K C -1.233 175.349 176.600 -0.030 0.000 0.932 223 K CA -0.918 55.352 56.287 -0.029 0.000 0.812 223 K CB 2.349 34.832 32.500 -0.028 0.000 1.326 223 K HN -0.270 nan 8.250 nan 0.000 0.433 224 K N 2.619 123.000 120.400 -0.032 0.000 2.205 224 K HA 0.385 4.707 4.320 0.003 0.000 0.279 224 K C 0.196 176.773 176.600 -0.037 0.000 1.027 224 K CA -0.338 55.924 56.287 -0.043 0.000 0.932 224 K CB 0.842 33.311 32.500 -0.052 0.000 1.032 224 K HN 0.627 nan 8.250 nan 0.000 0.466 225 R N 1.260 121.734 120.500 -0.042 0.000 2.747 225 R HA 0.509 4.851 4.340 0.003 0.000 0.272 225 R C -3.009 173.255 176.300 -0.060 0.000 1.032 225 R CA -2.102 53.973 56.100 -0.041 0.000 0.896 225 R CB -0.106 30.178 30.300 -0.025 0.000 1.253 225 R HN 0.263 nan 8.270 nan 0.000 0.461 226 P HA 0.210 nan 4.420 nan 0.000 0.269 226 P C -0.551 176.737 177.300 -0.021 0.000 1.209 226 P CA -0.000 63.036 63.100 -0.107 0.000 0.776 226 P CB 0.450 31.990 31.700 -0.266 0.000 0.876 227 I N 2.069 122.659 120.570 0.034 0.000 2.441 227 I HA 0.293 4.465 4.170 0.003 0.000 0.295 227 I C 0.105 176.337 176.117 0.192 0.000 0.994 227 I CA -0.612 60.746 61.300 0.097 0.000 1.144 227 I CB 1.351 39.394 38.000 0.072 0.000 1.314 227 I HN 0.420 nan 8.210 nan 0.000 0.445 228 H N 6.267 125.422 119.070 0.142 0.000 2.587 228 H HA 0.482 5.039 4.556 0.002 0.000 0.325 228 H C -1.375 174.043 175.328 0.151 0.000 1.012 228 H CA -0.718 55.460 56.048 0.217 0.000 1.213 228 H CB 1.381 31.294 29.762 0.252 0.000 1.431 228 H HN 0.424 nan 8.280 nan 0.000 0.492 229 L N 4.735 125.915 121.223 -0.071 0.000 2.262 229 L HA 0.401 4.742 4.340 0.003 0.000 0.288 229 L C -0.657 176.199 176.870 -0.024 0.000 1.035 229 L CA 0.045 54.895 54.840 0.016 0.000 0.820 229 L CB 1.224 43.290 42.059 0.011 0.000 1.204 229 L HN 0.557 nan 8.230 nan 0.000 0.424 230 S N 5.318 121.049 115.700 0.052 0.000 2.423 230 S HA 0.465 4.937 4.470 0.003 0.000 0.317 230 S C -0.918 173.561 174.600 -0.200 0.000 1.065 230 S CA -0.389 57.768 58.200 -0.072 0.000 1.111 230 S CB -0.141 62.909 63.200 -0.250 0.000 0.968 230 S HN 0.441 nan 8.310 nan 0.000 0.474 231 F N 4.558 124.376 119.950 -0.220 0.000 2.361 231 F HA 0.382 4.911 4.527 0.004 0.000 0.364 231 F C 0.035 175.683 175.800 -0.254 0.000 1.117 231 F CA -1.379 56.510 58.000 -0.186 0.000 1.071 231 F CB 0.962 39.889 39.000 -0.122 0.000 1.188 231 F HN 0.431 nan 8.300 nan 0.000 0.464 232 D N 4.880 125.285 120.400 0.008 0.000 2.317 232 D HA 0.053 4.695 4.640 0.003 0.000 0.234 232 D C 0.980 177.435 176.300 0.258 0.000 1.112 232 D CA 0.033 54.029 54.000 -0.007 0.000 0.840 232 D CB 1.878 42.726 40.800 0.079 0.000 1.078 232 D HN 0.463 nan 8.370 nan 0.000 0.486 233 V N 3.956 124.001 119.914 0.217 0.000 2.688 233 V HA -0.249 3.872 4.120 0.003 0.000 0.256 233 V C 1.373 177.605 176.094 0.230 0.000 1.084 233 V CA 2.455 64.895 62.300 0.233 0.000 1.103 233 V CB -0.441 31.448 31.823 0.109 0.000 0.688 233 V HN 0.664 nan 8.190 nan 0.000 0.480 234 D N -0.531 119.991 120.400 0.202 0.000 2.363 234 D HA 0.055 4.696 4.640 0.003 0.000 0.226 234 D C 1.885 178.288 176.300 0.171 0.000 1.020 234 D CA 0.944 55.061 54.000 0.195 0.000 0.892 234 D CB -0.481 40.458 40.800 0.232 0.000 0.900 234 D HN 0.400 nan 8.370 nan 0.000 0.531 235 G N 0.107 109.017 108.800 0.183 0.000 2.448 235 G HA2 0.007 3.969 3.960 0.003 0.000 0.218 235 G HA3 0.007 3.969 3.960 0.003 0.000 0.218 235 G C 0.783 175.774 174.900 0.151 0.000 1.135 235 G CA 0.013 45.182 45.100 0.115 0.000 0.784 235 G HN 0.279 nan 8.290 nan 0.000 0.543 236 L N 0.483 121.846 121.223 0.234 0.000 2.439 236 L HA 0.263 4.605 4.340 0.003 0.000 0.261 236 L C 0.118 177.150 176.870 0.271 0.000 1.153 236 L CA -0.795 54.202 54.840 0.261 0.000 0.808 236 L CB 1.006 43.243 42.059 0.297 0.000 1.126 236 L HN 0.076 nan 8.230 nan 0.000 0.460 237 D N 1.568 122.184 120.400 0.360 0.000 2.423 237 D HA 0.018 4.660 4.640 0.003 0.000 0.238 237 D C -1.696 174.706 176.300 0.171 0.000 1.142 237 D CA -0.826 53.328 54.000 0.257 0.000 0.884 237 D CB 1.142 42.107 40.800 0.275 0.000 1.199 237 D HN 0.226 nan 8.370 nan 0.000 0.438 238 P HA -0.139 nan 4.420 nan 0.000 0.221 238 P C 1.069 178.327 177.300 -0.071 0.000 1.145 238 P CA 0.778 63.891 63.100 0.022 0.000 0.795 238 P CB 0.031 31.738 31.700 0.012 0.000 0.775 239 V N -6.335 113.436 119.914 -0.238 0.000 3.217 239 V HA -0.051 4.070 4.120 0.003 0.000 0.264 239 V C 1.388 177.160 176.094 -0.537 0.000 1.135 239 V CA 1.429 63.471 62.300 -0.429 0.000 1.142 239 V CB -1.471 29.986 31.823 -0.610 0.000 0.754 239 V HN -0.056 nan 8.190 nan 0.000 0.484 240 F N 1.603 121.589 119.950 0.060 0.000 2.553 240 F HA 0.284 4.811 4.527 0.000 0.000 0.282 240 F C 1.597 177.444 175.800 0.078 0.000 1.089 240 F CA 0.877 58.924 58.000 0.079 0.000 1.411 240 F CB -0.235 38.854 39.000 0.148 0.000 1.125 240 F HN 0.269 nan 8.300 nan 0.000 0.610 241 T N -1.645 113.049 114.554 0.232 0.000 3.585 241 T HA 0.271 4.623 4.350 0.003 0.000 0.252 241 T C -2.004 172.758 174.700 0.103 0.000 1.382 241 T CA -1.600 60.596 62.100 0.161 0.000 1.584 241 T CB 0.679 69.657 68.868 0.183 0.000 0.892 241 T HN -0.116 nan 8.240 nan 0.000 0.671 242 P HA 0.025 nan 4.420 nan 0.000 0.218 242 P C 0.798 178.124 177.300 0.044 0.000 1.149 242 P CA 0.577 63.701 63.100 0.039 0.000 0.817 242 P CB -0.082 31.624 31.700 0.011 0.000 0.785 243 A N 0.093 122.940 122.820 0.046 0.000 2.981 243 A HA 0.377 4.698 4.320 0.003 0.000 0.280 243 A C 0.247 177.861 177.584 0.051 0.000 1.743 243 A CA 0.341 52.403 52.037 0.041 0.000 1.430 243 A CB -1.206 17.815 19.000 0.035 0.000 1.085 243 A HN 0.190 nan 8.150 nan 0.000 0.597 244 T N -0.416 114.172 114.554 0.057 0.000 2.889 244 T HA 0.494 4.846 4.350 0.003 0.000 0.315 244 T C 1.316 176.054 174.700 0.064 0.000 1.291 244 T CA 0.248 62.389 62.100 0.067 0.000 1.028 244 T CB 1.265 70.189 68.868 0.093 0.000 1.235 244 T HN 0.575 nan 8.240 nan 0.000 0.491 245 G N 1.194 110.031 108.800 0.062 0.000 2.422 245 G HA2 0.035 3.996 3.960 0.003 0.000 0.218 245 G HA3 0.035 3.996 3.960 0.003 0.000 0.218 245 G C 0.531 175.465 174.900 0.056 0.000 1.146 245 G CA 0.982 46.111 45.100 0.049 0.000 0.769 245 G HN 0.721 nan 8.290 nan 0.000 0.547 246 T N 2.553 117.160 114.554 0.089 0.000 3.410 246 T HA 0.389 4.741 4.350 0.003 0.000 0.328 246 T C -2.772 172.049 174.700 0.201 0.000 1.567 246 T CA -0.945 61.226 62.100 0.119 0.000 1.626 246 T CB 2.250 71.145 68.868 0.044 0.000 0.939 246 T HN 0.099 nan 8.240 nan 0.000 0.656 247 P HA 0.434 nan 4.420 nan 0.000 0.275 247 P C -0.837 176.526 177.300 0.105 0.000 1.227 247 P CA -0.351 62.819 63.100 0.118 0.000 0.781 247 P CB 1.396 33.143 31.700 0.078 0.000 0.906 248 V N 3.289 123.250 119.914 0.079 0.000 2.623 248 V HA 0.165 4.287 4.120 0.003 0.000 0.304 248 V C 0.687 176.799 176.094 0.030 0.000 1.054 248 V CA -1.018 61.307 62.300 0.042 0.000 0.882 248 V CB 1.813 33.630 31.823 -0.010 0.000 1.002 248 V HN 0.528 nan 8.190 nan 0.000 0.424 249 V N 1.736 121.664 119.914 0.023 0.000 3.139 249 V HA 0.701 4.822 4.120 0.003 0.000 0.307 249 V C 1.203 177.311 176.094 0.023 0.000 1.095 249 V CA 0.730 63.042 62.300 0.020 0.000 1.160 249 V CB 0.472 32.301 31.823 0.010 0.000 1.003 249 V HN 2.057 nan 8.190 nan 0.000 0.489 250 G N 1.642 110.463 108.800 0.035 0.000 2.171 250 G HA2 0.016 3.978 3.960 0.003 0.000 0.238 250 G HA3 0.016 3.978 3.960 0.003 0.000 0.238 250 G C 0.393 175.330 174.900 0.061 0.000 1.039 250 G CA 0.145 45.271 45.100 0.043 0.000 0.759 250 G HN 1.807 nan 8.290 nan 0.000 0.501 251 G N -1.206 107.649 108.800 0.092 0.000 2.537 251 G HA2 0.696 4.658 3.960 0.003 0.000 0.297 251 G HA3 0.696 4.658 3.960 0.003 0.000 0.297 251 G C 0.509 175.496 174.900 0.146 0.000 1.310 251 G CA -1.105 44.061 45.100 0.111 0.000 1.027 251 G HN 0.683 nan 8.290 nan 0.000 0.505 252 L N 0.743 122.044 121.223 0.131 0.000 2.483 252 L HA 0.207 4.548 4.340 0.003 0.000 0.276 252 L C 1.368 178.312 176.870 0.122 0.000 1.213 252 L CA -0.365 54.538 54.840 0.105 0.000 0.843 252 L CB 0.768 42.876 42.059 0.082 0.000 1.107 252 L HN 0.641 nan 8.230 nan 0.000 0.487 253 S N 1.318 117.032 115.700 0.022 0.000 2.645 253 S HA 0.054 4.525 4.470 0.003 0.000 0.266 253 S C 0.831 175.119 174.600 -0.520 0.000 1.258 253 S CA -0.446 57.620 58.200 -0.223 0.000 0.990 253 S CB 0.509 63.648 63.200 -0.101 0.000 0.967 253 S HN 0.572 nan 8.310 nan 0.000 0.556 254 Y N 1.636 121.139 120.300 -1.329 0.000 2.165 254 Y HA -0.152 4.400 4.550 0.002 0.000 0.286 254 Y C 2.539 178.239 175.900 -0.335 0.000 1.155 254 Y CA 1.945 59.578 58.100 -0.779 0.000 1.164 254 Y CB -0.325 37.670 38.460 -0.774 0.000 0.978 254 Y HN 0.696 nan 8.280 nan 0.000 0.513 255 R N 0.191 120.572 120.500 -0.198 0.000 2.083 255 R HA -0.184 4.158 4.340 0.003 0.000 0.237 255 R C 2.223 178.467 176.300 -0.093 0.000 1.137 255 R CA 2.035 58.070 56.100 -0.110 0.000 0.951 255 R CB -0.363 29.921 30.300 -0.026 0.000 0.851 255 R HN 0.485 nan 8.270 nan 0.000 0.434 256 E N -0.512 119.637 120.200 -0.085 0.000 2.110 256 E HA -0.132 4.220 4.350 0.003 0.000 0.193 256 E C 2.101 178.719 176.600 0.030 0.000 0.988 256 E CA 1.072 57.465 56.400 -0.013 0.000 0.804 256 E CB -0.175 29.513 29.700 -0.020 0.000 0.745 256 E HN 0.512 nan 8.360 nan 0.000 0.458 257 G N 1.202 109.984 108.800 -0.029 0.000 2.418 257 G HA2 -0.233 3.729 3.960 0.003 0.000 0.217 257 G HA3 -0.233 3.729 3.960 0.003 0.000 0.217 257 G C 1.561 176.446 174.900 -0.026 0.000 1.158 257 G CA 0.395 45.534 45.100 0.065 0.000 0.771 257 G HN 0.096 nan 8.290 nan 0.000 0.545 258 L N -1.110 119.992 121.223 -0.200 0.000 2.141 258 L HA -0.019 4.323 4.340 0.003 0.000 0.209 258 L C 2.550 179.387 176.870 -0.054 0.000 1.094 258 L CA 0.832 55.552 54.840 -0.200 0.000 0.763 258 L CB -0.329 41.544 42.059 -0.309 0.000 0.908 258 L HN 0.295 nan 8.230 nan 0.000 0.437 259 Y N 0.685 120.929 120.300 -0.093 0.000 2.200 259 Y HA -0.232 4.319 4.550 0.001 0.000 0.290 259 Y C 2.359 178.251 175.900 -0.014 0.000 1.137 259 Y CA 1.387 59.460 58.100 -0.045 0.000 1.163 259 Y CB -0.057 38.374 38.460 -0.050 0.000 0.988 259 Y HN 0.016 nan 8.280 nan 0.000 0.518 260 I N -0.377 120.235 120.570 0.070 0.000 2.127 260 I HA -0.376 3.795 4.170 0.003 0.000 0.241 260 I C 2.450 178.571 176.117 0.007 0.000 1.075 260 I CA 2.136 63.454 61.300 0.031 0.000 1.334 260 I CB -0.844 37.214 38.000 0.097 0.000 1.040 260 I HN 0.345 nan 8.210 nan 0.000 0.405 261 T N -1.853 112.714 114.554 0.021 0.000 2.821 261 T HA -0.143 4.208 4.350 0.003 0.000 0.267 261 T C 1.620 176.295 174.700 -0.042 0.000 1.046 261 T CA 1.121 63.211 62.100 -0.017 0.000 1.139 261 T CB -0.458 68.362 68.868 -0.080 0.000 0.871 261 T HN 0.403 nan 8.240 nan 0.000 0.454 262 E N 0.876 121.020 120.200 -0.094 0.000 2.077 262 E HA -0.123 4.229 4.350 0.003 0.000 0.193 262 E C 2.511 179.077 176.600 -0.056 0.000 0.989 262 E CA 1.041 57.394 56.400 -0.079 0.000 0.800 262 E CB -0.045 29.565 29.700 -0.150 0.000 0.746 262 E HN 0.479 nan 8.360 nan 0.000 0.452 263 E N 0.550 120.648 120.200 -0.169 0.000 2.150 263 E HA -0.111 4.241 4.350 0.003 0.000 0.193 263 E C 2.117 178.791 176.600 0.123 0.000 0.985 263 E CA 0.599 56.971 56.400 -0.046 0.000 0.814 263 E CB -0.039 29.618 29.700 -0.072 0.000 0.752 263 E HN 0.351 nan 8.360 nan 0.000 0.466 264 I N 0.361 121.022 120.570 0.151 0.000 2.315 264 I HA -0.273 3.898 4.170 0.003 0.000 0.248 264 I C 2.433 178.534 176.117 -0.028 0.000 1.117 264 I CA 0.842 62.216 61.300 0.124 0.000 1.404 264 I CB -0.271 37.800 38.000 0.119 0.000 1.071 264 I HN 0.074 nan 8.210 nan 0.000 0.419 265 Y N 2.264 122.504 120.300 -0.099 0.000 2.145 265 Y HA -0.274 4.277 4.550 0.002 0.000 0.286 265 Y C 2.324 178.181 175.900 -0.071 0.000 1.145 265 Y CA 1.638 59.680 58.100 -0.097 0.000 1.148 265 Y CB -0.320 38.089 38.460 -0.084 0.000 0.981 265 Y HN -0.038 nan 8.280 nan 0.000 0.507 266 K N -0.408 119.834 120.400 -0.264 0.000 2.281 266 K HA -0.149 4.173 4.320 0.003 0.000 0.203 266 K C 2.036 178.430 176.600 -0.344 0.000 1.046 266 K CA 1.693 57.786 56.287 -0.323 0.000 0.938 266 K CB -0.350 32.081 32.500 -0.114 0.000 0.737 266 K HN 0.610 nan 8.250 nan 0.000 0.458 267 T N -2.792 111.546 114.554 -0.360 0.000 2.951 267 T HA -0.012 4.340 4.350 0.003 0.000 0.268 267 T C 1.658 176.179 174.700 -0.297 0.000 1.073 267 T CA 0.953 62.821 62.100 -0.387 0.000 1.134 267 T CB -0.274 68.282 68.868 -0.520 0.000 0.884 267 T HN 0.350 nan 8.240 nan 0.000 0.479 268 G N 1.116 109.730 108.800 -0.310 0.000 2.162 268 G HA2 -0.231 3.731 3.960 0.003 0.000 0.260 268 G HA3 -0.231 3.731 3.960 0.003 0.000 0.260 268 G C 0.601 175.421 174.900 -0.134 0.000 0.976 268 G CA 0.471 45.433 45.100 -0.230 0.000 0.655 268 G HN 0.593 nan 8.290 nan 0.000 0.533 269 L N -0.437 120.698 121.223 -0.147 0.000 2.640 269 L HA 0.409 4.751 4.340 0.003 0.000 0.230 269 L C 1.266 178.105 176.870 -0.052 0.000 1.123 269 L CA -0.577 54.203 54.840 -0.099 0.000 0.900 269 L CB 0.222 42.207 42.059 -0.124 0.000 1.146 269 L HN 0.258 nan 8.230 nan 0.000 0.484 270 L N -0.134 121.060 121.223 -0.047 0.000 2.584 270 L HA -0.064 4.277 4.340 0.003 0.000 0.272 270 L C 1.120 178.010 176.870 0.033 0.000 1.195 270 L CA 0.890 55.716 54.840 -0.024 0.000 0.920 270 L CB 1.016 43.015 42.059 -0.100 0.000 1.173 270 L HN -0.043 nan 8.230 nan 0.000 0.489 271 S N 2.490 118.233 115.700 0.072 0.000 2.575 271 S HA 0.488 4.960 4.470 0.003 0.000 0.230 271 S C 0.360 174.958 174.600 -0.003 0.000 1.062 271 S CA 0.288 58.549 58.200 0.102 0.000 0.913 271 S CB 0.148 63.460 63.200 0.188 0.000 0.837 271 S HN 0.895 nan 8.310 nan 0.000 0.487 272 G N 0.983 109.784 108.800 0.003 0.000 2.733 272 G HA2 0.611 4.573 3.960 0.003 0.000 0.297 272 G HA3 0.611 4.573 3.960 0.003 0.000 0.297 272 G C -2.133 172.555 174.900 -0.353 0.000 1.422 272 G CA -0.430 44.537 45.100 -0.221 0.000 0.942 272 G HN 0.290 nan 8.290 nan 0.000 0.510 273 L N 1.240 122.299 121.223 -0.274 0.000 2.422 273 L HA 0.601 4.943 4.340 0.003 0.000 0.264 273 L C -1.541 175.250 176.870 -0.130 0.000 0.984 273 L CA -0.905 53.803 54.840 -0.221 0.000 0.819 273 L CB 2.577 44.594 42.059 -0.069 0.000 1.330 273 L HN 0.443 nan 8.230 nan 0.000 0.410 274 D N 5.128 125.478 120.400 -0.084 0.000 2.649 274 D HA 0.454 5.096 4.640 0.003 0.000 0.249 274 D C -0.573 175.719 176.300 -0.014 0.000 1.112 274 D CA -0.199 53.799 54.000 -0.003 0.000 0.850 274 D CB 2.959 43.794 40.800 0.057 0.000 1.399 274 D HN 0.202 nan 8.370 nan 0.000 0.503 275 I N 3.292 123.849 120.570 -0.022 0.000 2.464 275 I HA 0.246 4.418 4.170 0.003 0.000 0.277 275 I C -0.305 175.781 176.117 -0.051 0.000 1.040 275 I CA -0.397 60.879 61.300 -0.040 0.000 1.153 275 I CB 0.519 38.487 38.000 -0.052 0.000 1.274 275 I HN 0.170 nan 8.210 nan 0.000 0.469 276 M N 4.464 123.998 119.600 -0.110 0.000 2.705 276 M HA 0.472 4.953 4.480 0.003 0.000 0.311 276 M C 0.741 176.990 176.300 -0.085 0.000 1.214 276 M CA -0.377 54.837 55.300 -0.144 0.000 0.920 276 M CB 1.135 33.498 32.600 -0.395 0.000 1.687 276 M HN 0.305 nan 8.290 nan 0.000 0.481 277 E N -1.112 119.069 120.200 -0.032 0.000 3.070 277 E HA -0.113 4.238 4.350 0.003 0.000 0.285 277 E C -0.878 175.744 176.600 0.038 0.000 0.972 277 E CA 0.271 56.684 56.400 0.022 0.000 0.915 277 E CB -2.255 27.470 29.700 0.042 0.000 1.466 277 E HN 0.519 nan 8.360 nan 0.000 0.432 278 V N 2.213 122.144 119.914 0.029 0.000 2.405 278 V HA 0.139 4.260 4.120 0.003 0.000 0.264 278 V C 0.711 176.826 176.094 0.035 0.000 1.048 278 V CA -0.149 62.171 62.300 0.033 0.000 0.966 278 V CB 0.932 32.769 31.823 0.022 0.000 1.015 278 V HN 0.139 nan 8.190 nan 0.000 0.477 279 N N 7.677 126.399 118.700 0.037 0.000 2.564 279 N HA 0.371 5.112 4.740 0.003 0.000 0.248 279 N C -2.049 173.478 175.510 0.028 0.000 0.986 279 N CA -2.102 50.968 53.050 0.032 0.000 0.921 279 N CB 2.345 40.851 38.487 0.032 0.000 1.136 279 N HN 0.200 nan 8.380 nan 0.000 0.509 280 P HA -0.034 nan 4.420 nan 0.000 0.231 280 P C 0.877 178.187 177.300 0.017 0.000 1.158 280 P CA 1.104 64.217 63.100 0.021 0.000 0.763 280 P CB 0.189 31.901 31.700 0.020 0.000 0.805 281 T N -4.859 109.705 114.554 0.017 0.000 3.086 281 T HA 0.169 4.521 4.350 0.003 0.000 0.250 281 T C 1.069 175.777 174.700 0.013 0.000 1.074 281 T CA 0.144 62.252 62.100 0.013 0.000 0.988 281 T CB -0.635 68.239 68.868 0.010 0.000 0.988 281 T HN 0.055 nan 8.240 nan 0.000 0.530 282 L N 1.216 122.449 121.223 0.017 0.000 2.818 282 L HA 0.446 4.788 4.340 0.003 0.000 0.243 282 L C 1.231 178.112 176.870 0.017 0.000 1.185 282 L CA -0.681 54.169 54.840 0.018 0.000 0.988 282 L CB 0.061 42.134 42.059 0.023 0.000 1.292 282 L HN 0.342 nan 8.230 nan 0.000 0.519 283 G N -0.073 108.736 108.800 0.015 0.000 2.370 283 G HA2 0.132 4.094 3.960 0.003 0.000 0.272 283 G HA3 0.132 4.094 3.960 0.003 0.000 0.272 283 G C 0.627 175.531 174.900 0.008 0.000 1.208 283 G CA -0.335 44.773 45.100 0.013 0.000 0.856 283 G HN 0.122 nan 8.290 nan 0.000 0.500 284 K N -0.078 120.325 120.400 0.005 0.000 2.280 284 K HA -0.031 4.291 4.320 0.003 0.000 0.202 284 K C 1.259 177.859 176.600 0.000 0.000 1.047 284 K CA 1.400 57.688 56.287 0.002 0.000 0.942 284 K CB 0.017 32.516 32.500 -0.002 0.000 0.739 284 K HN 0.709 nan 8.250 nan 0.000 0.457 285 T N -4.767 109.787 114.554 0.000 0.000 2.864 285 T HA 0.254 4.606 4.350 0.003 0.000 0.299 285 T C -2.608 172.093 174.700 0.001 0.000 1.166 285 T CA -1.765 60.335 62.100 -0.001 0.000 1.007 285 T CB 1.975 70.841 68.868 -0.004 0.000 1.219 285 T HN -0.342 nan 8.240 nan 0.000 0.506 286 P HA -0.066 nan 4.420 nan 0.000 0.217 286 P C 1.340 178.641 177.300 0.003 0.000 1.150 286 P CA 1.335 64.437 63.100 0.003 0.000 0.832 286 P CB 0.074 31.775 31.700 0.002 0.000 0.787 287 E N 0.422 120.622 120.200 0.000 0.000 2.208 287 E HA -0.176 4.176 4.350 0.003 0.000 0.193 287 E C 1.664 178.265 176.600 0.001 0.000 0.988 287 E CA 1.297 57.696 56.400 -0.001 0.000 0.828 287 E CB -1.131 28.566 29.700 -0.006 0.000 0.763 287 E HN 0.249 nan 8.360 nan 0.000 0.478 288 E N 0.327 120.527 120.200 0.001 0.000 2.204 288 E HA -0.102 4.249 4.350 0.003 0.000 0.194 288 E C 1.979 178.588 176.600 0.015 0.000 0.989 288 E CA 1.183 57.586 56.400 0.004 0.000 0.824 288 E CB 0.128 29.828 29.700 0.001 0.000 0.756 288 E HN 0.225 nan 8.360 nan 0.000 0.477 289 V N 0.911 120.833 119.914 0.014 0.000 2.323 289 V HA -0.204 3.918 4.120 0.003 0.000 0.244 289 V C 2.307 178.413 176.094 0.020 0.000 1.041 289 V CA 1.964 64.275 62.300 0.018 0.000 1.025 289 V CB -0.630 31.202 31.823 0.015 0.000 0.656 289 V HN 0.284 nan 8.190 nan 0.000 0.451 290 T N -0.188 114.374 114.554 0.014 0.000 2.720 290 T HA -0.269 4.083 4.350 0.003 0.000 0.268 290 T C 2.043 176.755 174.700 0.019 0.000 1.037 290 T CA 1.915 64.023 62.100 0.014 0.000 1.144 290 T CB -0.301 68.571 68.868 0.007 0.000 0.864 290 T HN 0.359 nan 8.240 nan 0.000 0.444 291 R N 0.433 120.944 120.500 0.020 0.000 2.091 291 R HA -0.129 4.213 4.340 0.003 0.000 0.238 291 R C 2.396 178.731 176.300 0.059 0.000 1.136 291 R CA 1.830 57.948 56.100 0.030 0.000 0.959 291 R CB -0.535 29.779 30.300 0.024 0.000 0.856 291 R HN 0.337 nan 8.270 nan 0.000 0.437 292 T N 0.330 114.918 114.554 0.057 0.000 2.777 292 T HA -0.077 4.275 4.350 0.003 0.000 0.266 292 T C 1.860 176.592 174.700 0.053 0.000 1.040 292 T CA 1.366 63.508 62.100 0.069 0.000 1.141 292 T CB -0.129 68.774 68.868 0.058 0.000 0.868 292 T HN 0.037 nan 8.240 nan 0.000 0.444 293 V N 2.515 122.451 119.914 0.037 0.000 2.358 293 V HA -0.158 3.963 4.120 0.003 0.000 0.246 293 V C 2.443 178.553 176.094 0.026 0.000 1.047 293 V CA 1.452 63.767 62.300 0.025 0.000 1.035 293 V CB -0.643 31.192 31.823 0.019 0.000 0.658 293 V HN 0.417 nan 8.190 nan 0.000 0.452 294 N N 0.161 118.882 118.700 0.035 0.000 2.166 294 N HA -0.140 4.601 4.740 0.003 0.000 0.186 294 N C 1.915 177.469 175.510 0.075 0.000 1.019 294 N CA 1.952 55.028 53.050 0.042 0.000 0.856 294 N CB -0.633 37.874 38.487 0.034 0.000 0.993 294 N HN 0.454 nan 8.380 nan 0.000 0.426 295 T N 0.775 115.394 114.554 0.109 0.000 2.777 295 T HA -0.031 4.320 4.350 0.003 0.000 0.266 295 T C 1.950 176.658 174.700 0.013 0.000 1.040 295 T CA 1.318 63.524 62.100 0.176 0.000 1.141 295 T CB -0.332 68.674 68.868 0.231 0.000 0.868 295 T HN 0.336 nan 8.240 nan 0.000 0.444 296 A N 0.883 123.688 122.820 -0.025 0.000 1.933 296 A HA -0.039 4.282 4.320 0.003 0.000 0.218 296 A C 2.564 180.090 177.584 -0.097 0.000 1.175 296 A CA 1.249 53.224 52.037 -0.105 0.000 0.628 296 A CB -0.945 18.017 19.000 -0.063 0.000 0.814 296 A HN 0.359 nan 8.150 nan 0.000 0.444 297 V N -0.269 119.622 119.914 -0.038 0.000 2.358 297 V HA -0.211 3.911 4.120 0.003 0.000 0.246 297 V C 3.046 179.120 176.094 -0.034 0.000 1.047 297 V CA 1.806 64.090 62.300 -0.026 0.000 1.035 297 V CB -1.128 30.694 31.823 -0.002 0.000 0.658 297 V HN 0.612 nan 8.190 nan 0.000 0.452 298 A N -0.202 122.607 122.820 -0.018 0.000 1.902 298 A HA -0.169 4.153 4.320 0.003 0.000 0.217 298 A C 2.206 179.719 177.584 -0.119 0.000 1.181 298 A CA 1.792 53.815 52.037 -0.024 0.000 0.623 298 A CB -0.546 18.499 19.000 0.076 0.000 0.818 298 A HN 0.502 nan 8.150 nan 0.000 0.443 299 L N -0.725 120.375 121.223 -0.204 0.000 2.083 299 L HA -0.165 4.177 4.340 0.003 0.000 0.209 299 L C 2.791 179.521 176.870 -0.234 0.000 1.083 299 L CA 1.745 56.398 54.840 -0.311 0.000 0.752 299 L CB -0.824 40.897 42.059 -0.563 0.000 0.899 299 L HN 0.362 nan 8.230 nan 0.000 0.433 300 T N 0.118 114.576 114.554 -0.159 0.000 2.737 300 T HA -0.138 4.214 4.350 0.003 0.000 0.265 300 T C 1.972 176.688 174.700 0.027 0.000 1.038 300 T CA 1.131 63.198 62.100 -0.055 0.000 1.144 300 T CB -0.253 68.623 68.868 0.013 0.000 0.866 300 T HN 0.177 nan 8.240 nan 0.000 0.434 301 L N 0.918 122.145 121.223 0.007 0.000 2.083 301 L HA -0.117 4.225 4.340 0.003 0.000 0.209 301 L C 2.887 179.731 176.870 -0.044 0.000 1.083 301 L CA 1.074 55.929 54.840 0.026 0.000 0.752 301 L CB -0.591 41.468 42.059 -0.001 0.000 0.899 301 L HN 0.287 nan 8.230 nan 0.000 0.433 302 S N -0.221 115.414 115.700 -0.108 0.000 2.368 302 S HA -0.172 4.300 4.470 0.003 0.000 0.225 302 S C 2.105 176.585 174.600 -0.200 0.000 1.030 302 S CA 1.196 59.302 58.200 -0.156 0.000 0.999 302 S CB -0.107 62.999 63.200 -0.156 0.000 0.844 302 S HN 0.443 nan 8.310 nan 0.000 0.459 303 A N -0.312 122.355 122.820 -0.255 0.000 2.070 303 A HA 0.115 4.436 4.320 0.003 0.000 0.220 303 A C 1.109 178.347 177.584 -0.576 0.000 1.159 303 A CA 0.938 52.730 52.037 -0.408 0.000 0.656 303 A CB -0.560 18.081 19.000 -0.598 0.000 0.800 303 A HN 0.597 nan 8.150 nan 0.000 0.453 304 F N -1.113 118.755 119.950 -0.135 0.000 2.750 304 F HA 0.450 4.978 4.527 0.002 0.000 0.297 304 F C 1.590 177.258 175.800 -0.220 0.000 1.138 304 F CA 0.217 58.127 58.000 -0.151 0.000 1.346 304 F CB 0.458 39.256 39.000 -0.336 0.000 0.965 304 F HN 0.294 nan 8.300 nan 0.000 0.514 305 G N -0.553 107.786 108.800 -0.768 0.000 2.278 305 G HA2 -0.240 3.722 3.960 0.003 0.000 0.210 305 G HA3 -0.240 3.722 3.960 0.003 0.000 0.210 305 G C 0.467 175.052 174.900 -0.525 0.000 1.000 305 G CA -0.204 44.184 45.100 -1.186 0.000 0.635 305 G HN 0.183 nan 8.290 nan 0.000 0.495 306 T N 2.832 117.227 114.554 -0.267 0.000 2.817 306 T HA 0.451 4.803 4.350 0.003 0.000 0.295 306 T C 0.245 174.859 174.700 -0.143 0.000 0.958 306 T CA 0.605 62.617 62.100 -0.146 0.000 1.157 306 T CB 0.945 69.766 68.868 -0.078 0.000 0.898 306 T HN 0.375 nan 8.240 nan 0.000 0.536 307 K N 2.579 122.922 120.400 -0.095 0.000 2.203 307 K HA 0.382 4.703 4.320 0.003 0.000 0.251 307 K C 1.104 177.691 176.600 -0.020 0.000 0.944 307 K CA -0.950 55.304 56.287 -0.055 0.000 0.829 307 K CB 1.875 34.357 32.500 -0.031 0.000 1.125 307 K HN 0.400 nan 8.250 nan 0.000 0.430 308 R N 1.266 121.764 120.500 -0.003 0.000 2.148 308 R HA -0.158 4.183 4.340 0.003 0.000 0.227 308 R C 1.580 177.893 176.300 0.020 0.000 1.103 308 R CA 1.663 57.773 56.100 0.017 0.000 0.983 308 R CB 0.073 30.393 30.300 0.033 0.000 0.874 308 R HN 0.708 nan 8.270 nan 0.000 0.451 309 E N -0.159 120.054 120.200 0.022 0.000 2.418 309 E HA 0.051 4.402 4.350 0.003 0.000 0.197 309 E C 0.587 177.197 176.600 0.017 0.000 1.026 309 E CA 0.522 56.936 56.400 0.023 0.000 0.862 309 E CB 0.233 29.952 29.700 0.032 0.000 0.799 309 E HN 0.230 nan 8.360 nan 0.000 0.518 310 G N -0.004 108.803 108.800 0.011 0.000 2.440 310 G HA2 -0.078 3.883 3.960 0.003 0.000 0.684 310 G HA3 -0.078 3.883 3.960 0.003 0.000 0.684 310 G C -1.595 173.314 174.900 0.014 0.000 1.309 310 G CA -0.456 44.648 45.100 0.007 0.000 0.931 310 G HN 0.153 nan 8.290 nan 0.000 0.612 311 N N 0.228 118.936 118.700 0.013 0.000 2.329 311 N HA 0.674 5.416 4.740 0.003 0.000 0.282 311 N C -1.119 174.421 175.510 0.050 0.000 1.198 311 N CA -0.516 52.537 53.050 0.006 0.000 0.790 311 N CB 2.281 40.751 38.487 -0.028 0.000 1.579 311 N HN 1.009 nan 8.380 nan 0.000 0.475 312 H N -1.209 117.839 119.070 -0.036 0.000 3.064 312 H HA 0.348 4.906 4.556 0.003 0.000 0.352 312 H C -1.398 174.000 175.328 0.117 0.000 1.260 312 H CA -0.646 55.388 56.048 -0.023 0.000 1.160 312 H CB 1.499 31.134 29.762 -0.212 0.000 1.879 312 H HN 0.266 nan 8.280 nan 0.000 0.544 313 K N 2.449 123.023 120.400 0.290 0.000 2.298 313 K HA 0.285 4.607 4.320 0.003 0.000 0.280 313 K C -2.380 174.329 176.600 0.181 0.000 1.032 313 K CA -1.388 54.992 56.287 0.155 0.000 0.958 313 K CB 0.763 33.354 32.500 0.152 0.000 0.978 313 K HN 0.359 nan 8.250 nan 0.000 0.472 314 P HA -0.003 nan 4.420 nan 0.000 0.272 314 P C -0.851 176.485 177.300 0.061 0.000 1.240 314 P CA -0.041 63.094 63.100 0.059 0.000 0.791 314 P CB 0.429 32.129 31.700 0.001 0.000 0.978 315 E N -2.589 117.645 120.200 0.057 0.000 2.805 315 E HA -0.188 4.164 4.350 0.003 0.000 0.266 315 E C -0.676 175.920 176.600 -0.007 0.000 1.092 315 E CA 0.803 57.216 56.400 0.023 0.000 0.781 315 E CB -2.086 27.616 29.700 0.004 0.000 1.379 315 E HN 0.386 nan 8.360 nan 0.000 0.433 316 T N 0.767 115.321 114.554 0.001 0.000 2.833 316 T HA 0.242 4.593 4.350 0.003 0.000 0.297 316 T C -0.698 173.906 174.700 -0.160 0.000 1.015 316 T CA -0.690 61.317 62.100 -0.154 0.000 0.963 316 T CB 1.196 69.873 68.868 -0.319 0.000 0.955 316 T HN 0.072 nan 8.240 nan 0.000 0.449 317 D N 2.017 122.326 120.400 -0.150 0.000 2.453 317 D HA 0.194 4.835 4.640 0.003 0.000 0.223 317 D C 0.404 176.640 176.300 -0.107 0.000 1.183 317 D CA -0.325 53.636 54.000 -0.065 0.000 0.933 317 D CB 0.185 40.964 40.800 -0.035 0.000 1.038 317 D HN 0.502 nan 8.370 nan 0.000 0.513 318 Y N 1.916 122.206 120.300 -0.016 0.000 2.569 318 Y HA 0.011 4.563 4.550 0.003 0.000 0.293 318 Y C 0.920 176.806 175.900 -0.023 0.000 1.144 318 Y CA 0.429 58.516 58.100 -0.022 0.000 1.321 318 Y CB -0.007 38.426 38.460 -0.045 0.000 0.982 318 Y HN 0.335 nan 8.280 nan 0.000 0.558 319 L N 0.000 121.280 121.223 0.095 0.000 2.949 319 L HA 0.000 4.342 4.340 0.003 0.000 0.249 319 L CA 0.000 54.871 54.840 0.051 0.000 0.813 319 L CB 0.000 42.081 42.059 0.037 0.000 0.961 319 L HN 0.000 nan 8.230 nan 0.000 0.502