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 1t4r_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 0.000 176.668 176.600 0.114 0.000 0.988 6 K CA 0.000 56.278 56.287 -0.015 0.000 0.838 6 K CB 0.000 32.524 32.500 0.040 0.000 1.064 7 P HA 0.543 nan 4.420 nan 0.000 0.296 7 P C -0.911 176.444 177.300 0.091 0.000 1.310 7 P CA -0.732 62.430 63.100 0.104 0.000 0.900 7 P CB 0.884 32.617 31.700 0.055 0.000 1.111 8 I N 1.478 122.048 120.570 0.001 0.000 2.530 8 I HA 0.439 4.609 4.170 -0.000 0.000 0.297 8 I C 0.156 176.222 176.117 -0.084 0.000 1.011 8 I CA -0.812 60.414 61.300 -0.124 0.000 1.107 8 I CB 1.532 39.306 38.000 -0.376 0.000 1.285 8 I HN 0.471 nan 8.210 nan 0.000 0.436 9 E N 5.012 125.169 120.200 -0.071 0.000 2.279 9 E HA 0.486 4.836 4.350 -0.000 0.000 0.252 9 E C -1.425 175.152 176.600 -0.038 0.000 0.894 9 E CA -0.520 55.861 56.400 -0.031 0.000 0.785 9 E CB 1.143 30.843 29.700 -0.001 0.000 1.237 9 E HN 0.337 nan 8.360 nan 0.000 0.418 10 I N 5.296 125.847 120.570 -0.031 0.000 2.441 10 I HA 0.256 4.426 4.170 -0.000 0.000 0.287 10 I C -0.261 175.866 176.117 0.017 0.000 1.049 10 I CA 0.120 61.409 61.300 -0.019 0.000 1.381 10 I CB 0.876 38.861 38.000 -0.026 0.000 1.409 10 I HN 0.538 nan 8.210 nan 0.000 0.523 11 I N 5.561 126.133 120.570 0.005 0.000 2.447 11 I HA 0.441 4.611 4.170 -0.000 0.000 0.287 11 I C 0.480 176.619 176.117 0.036 0.000 1.023 11 I CA -0.570 60.728 61.300 -0.003 0.000 1.083 11 I CB 1.730 39.679 38.000 -0.086 0.000 1.245 11 I HN 0.645 nan 8.210 nan 0.000 0.434 12 G N 4.149 112.982 108.800 0.055 0.000 2.390 12 G HA2 0.569 4.529 3.960 -0.000 0.000 0.270 12 G HA3 0.569 4.529 3.960 -0.000 0.000 0.270 12 G C -0.129 174.841 174.900 0.116 0.000 1.211 12 G CA -0.339 44.805 45.100 0.073 0.000 0.842 12 G HN 0.770 nan 8.290 nan 0.000 0.519 13 A N 4.311 127.249 122.820 0.198 0.000 3.297 13 A HA 0.578 4.898 4.320 -0.000 0.000 0.304 13 A C -1.972 175.879 177.584 0.445 0.000 0.963 13 A CA -1.122 51.154 52.037 0.397 0.000 0.935 13 A CB 0.951 20.152 19.000 0.335 0.000 1.093 13 A HN 0.482 nan 8.150 nan 0.000 0.480 14 P HA 0.042 nan 4.420 nan 0.000 0.235 14 P C -0.709 176.844 177.300 0.421 0.000 1.670 14 P CA 0.490 63.774 63.100 0.307 0.000 1.017 14 P CB -0.656 31.162 31.700 0.195 0.000 1.945 15 F N 1.798 121.866 119.950 0.197 0.000 2.458 15 F HA 0.410 4.937 4.527 -0.000 0.000 0.330 15 F C 1.138 176.949 175.800 0.020 0.000 1.082 15 F CA -0.343 57.681 58.000 0.040 0.000 0.995 15 F CB 2.053 40.908 39.000 -0.242 0.000 1.170 15 F HN 0.037 nan 8.300 nan 0.000 0.478 16 S N 1.274 116.464 115.700 -0.850 0.000 2.733 16 S HA 0.145 4.615 4.470 -0.000 0.000 0.270 16 S C 0.876 175.120 174.600 -0.594 0.000 1.062 16 S CA -0.386 57.514 58.200 -0.501 0.000 1.256 16 S CB -0.053 62.987 63.200 -0.267 0.000 1.187 16 S HN 0.542 nan 8.310 nan 0.000 0.666 17 K N 2.329 122.074 120.400 -1.092 0.000 2.585 17 K HA 0.235 4.555 4.320 -0.000 0.000 0.194 17 K C 1.736 178.263 176.600 -0.122 0.000 1.037 17 K CA 0.855 56.849 56.287 -0.489 0.000 0.964 17 K CB -0.836 31.465 32.500 -0.332 0.000 0.787 17 K HN 0.569 nan 8.250 nan 0.000 0.488 18 G N 0.239 109.014 108.800 -0.042 0.000 2.534 18 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.217 18 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.217 18 G C 0.123 175.000 174.900 -0.039 0.000 1.128 18 G CA 0.461 45.647 45.100 0.143 0.000 0.784 18 G HN 0.428 nan 8.290 nan 0.000 0.542 19 Q N -2.477 117.196 119.800 -0.212 0.000 2.522 19 Q HA 0.477 4.817 4.340 -0.000 0.000 0.285 19 Q C -2.681 173.183 176.000 -0.226 0.000 0.982 19 Q CA -1.609 53.961 55.803 -0.388 0.000 0.805 19 Q CB 1.118 29.287 28.738 -0.948 0.000 1.457 19 Q HN -0.154 nan 8.270 nan 0.000 0.394 20 P HA -0.129 nan 4.420 nan 0.000 0.220 20 P C -0.500 176.747 177.300 -0.087 0.000 1.144 20 P CA 1.091 64.130 63.100 -0.101 0.000 0.800 20 P CB 0.261 31.919 31.700 -0.069 0.000 0.772 21 R N 0.181 120.622 120.500 -0.099 0.000 2.221 21 R HA 0.451 4.791 4.340 -0.000 0.000 0.327 21 R C 0.753 177.015 176.300 -0.065 0.000 1.033 21 R CA -0.343 55.718 56.100 -0.065 0.000 0.887 21 R CB 0.701 30.974 30.300 -0.046 0.000 1.057 21 R HN 0.038 nan 8.270 nan 0.000 0.455 22 G N 0.560 109.330 108.800 -0.049 0.000 2.483 22 G HA2 0.401 4.361 3.960 -0.000 0.000 0.248 22 G HA3 0.401 4.361 3.960 -0.000 0.000 0.248 22 G C 0.735 175.617 174.900 -0.029 0.000 1.248 22 G CA 0.458 45.531 45.100 -0.046 0.000 0.838 22 G HN 0.731 nan 8.290 nan 0.000 0.566 23 G N -0.297 108.487 108.800 -0.026 0.000 2.796 23 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.198 23 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.198 23 G C 1.505 176.406 174.900 0.002 0.000 1.062 23 G CA 0.733 45.828 45.100 -0.008 0.000 0.752 23 G HN 1.547 nan 8.290 nan 0.000 0.487 24 V N 1.844 121.757 119.914 -0.002 0.000 2.439 24 V HA -0.186 3.934 4.120 -0.000 0.000 0.253 24 V C 2.736 178.852 176.094 0.037 0.000 1.074 24 V CA 2.817 65.129 62.300 0.020 0.000 1.076 24 V CB -0.879 30.958 31.823 0.023 0.000 0.664 24 V HN 0.746 nan 8.190 nan 0.000 0.461 25 E N 2.131 122.345 120.200 0.022 0.000 2.267 25 E HA -0.287 4.063 4.350 -0.000 0.000 0.197 25 E C 1.798 178.436 176.600 0.064 0.000 0.998 25 E CA 1.716 58.152 56.400 0.060 0.000 0.830 25 E CB -0.493 29.232 29.700 0.041 0.000 0.751 25 E HN 0.701 nan 8.360 nan 0.000 0.491 26 K N 0.608 121.032 120.400 0.040 0.000 2.487 26 K HA 0.091 4.411 4.320 -0.000 0.000 0.192 26 K C 1.919 178.542 176.600 0.038 0.000 1.027 26 K CA 0.386 56.694 56.287 0.036 0.000 1.054 26 K CB -0.017 32.497 32.500 0.023 0.000 0.824 26 K HN 0.277 nan 8.250 nan 0.000 0.510 27 G N 2.973 111.802 108.800 0.047 0.000 2.545 27 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.217 27 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.217 27 G C -1.026 173.898 174.900 0.041 0.000 1.218 27 G CA 0.698 45.824 45.100 0.045 0.000 0.787 27 G HN 0.200 nan 8.290 nan 0.000 0.571 28 P HA -0.099 nan 4.420 nan 0.000 0.216 28 P C 2.212 179.529 177.300 0.029 0.000 1.153 28 P CA 2.168 65.293 63.100 0.043 0.000 0.858 28 P CB -0.186 31.550 31.700 0.059 0.000 0.789 29 A N -0.219 122.619 122.820 0.030 0.000 1.902 29 A HA -0.139 4.181 4.320 -0.000 0.000 0.217 29 A C 2.317 179.910 177.584 0.015 0.000 1.181 29 A CA 2.182 54.231 52.037 0.020 0.000 0.623 29 A CB -1.612 17.400 19.000 0.020 0.000 0.818 29 A HN 0.198 nan 8.150 nan 0.000 0.443 30 A N -0.177 122.654 122.820 0.018 0.000 1.877 30 A HA -0.052 4.268 4.320 -0.000 0.000 0.216 30 A C 2.167 179.757 177.584 0.011 0.000 1.186 30 A CA 1.509 53.555 52.037 0.014 0.000 0.620 30 A CB -0.679 18.331 19.000 0.017 0.000 0.822 30 A HN 0.473 nan 8.150 nan 0.000 0.443 31 L N -1.040 120.189 121.223 0.011 0.000 2.079 31 L HA -0.214 4.126 4.340 -0.000 0.000 0.210 31 L C 2.908 179.778 176.870 0.001 0.000 1.081 31 L CA 1.441 56.284 54.840 0.005 0.000 0.752 31 L CB -0.495 41.567 42.059 0.004 0.000 0.896 31 L HN 0.376 nan 8.230 nan 0.000 0.433 32 R N 0.016 120.518 120.500 0.003 0.000 2.073 32 R HA -0.147 4.193 4.340 -0.000 0.000 0.229 32 R C 2.254 178.553 176.300 -0.002 0.000 1.120 32 R CA 0.880 56.979 56.100 -0.001 0.000 0.967 32 R CB -0.248 30.052 30.300 0.000 0.000 0.862 32 R HN 0.053 nan 8.270 nan 0.000 0.436 33 K N 1.109 121.510 120.400 0.002 0.000 2.286 33 K HA -0.097 4.223 4.320 -0.000 0.000 0.203 33 K C 1.406 178.007 176.600 0.001 0.000 1.045 33 K CA 1.412 57.700 56.287 0.002 0.000 0.935 33 K CB -0.065 32.438 32.500 0.005 0.000 0.737 33 K HN 0.189 nan 8.250 nan 0.000 0.460 34 A N -1.008 121.813 122.820 0.001 0.000 2.275 34 A HA 0.365 4.685 4.320 -0.000 0.000 0.212 34 A C 1.197 178.780 177.584 -0.002 0.000 1.201 34 A CA 0.467 52.505 52.037 0.001 0.000 0.843 34 A CB -0.297 18.705 19.000 0.003 0.000 0.873 34 A HN 0.414 nan 8.150 nan 0.000 0.492 35 G N -0.878 107.919 108.800 -0.004 0.000 2.137 35 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.237 35 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.237 35 G C 0.763 175.655 174.900 -0.013 0.000 1.002 35 G CA 0.520 45.615 45.100 -0.008 0.000 0.702 35 G HN 0.930 nan 8.290 nan 0.000 0.515 36 L N 0.498 121.712 121.223 -0.014 0.000 2.043 36 L HA -0.068 4.272 4.340 -0.000 0.000 0.212 36 L C 2.741 179.590 176.870 -0.036 0.000 1.075 36 L CA 3.039 57.865 54.840 -0.022 0.000 0.752 36 L CB -0.668 41.379 42.059 -0.020 0.000 0.891 36 L HN 0.361 nan 8.230 nan 0.000 0.432 37 V N -0.666 119.228 119.914 -0.034 0.000 2.379 37 V HA -0.195 3.925 4.120 -0.000 0.000 0.245 37 V C 2.542 178.612 176.094 -0.040 0.000 1.044 37 V CA 1.639 63.913 62.300 -0.044 0.000 1.036 37 V CB -0.701 31.102 31.823 -0.034 0.000 0.664 37 V HN 0.387 nan 8.190 nan 0.000 0.453 38 E N 0.552 120.736 120.200 -0.026 0.000 2.072 38 E HA -0.152 4.198 4.350 -0.000 0.000 0.191 38 E C 2.205 178.793 176.600 -0.020 0.000 0.985 38 E CA 1.087 57.475 56.400 -0.020 0.000 0.801 38 E CB -0.332 29.361 29.700 -0.013 0.000 0.750 38 E HN 0.533 nan 8.360 nan 0.000 0.452 39 K N 0.164 120.552 120.400 -0.020 0.000 2.097 39 K HA -0.077 4.243 4.320 -0.000 0.000 0.206 39 K C 2.118 178.703 176.600 -0.026 0.000 1.049 39 K CA 0.823 57.100 56.287 -0.017 0.000 0.933 39 K CB -0.171 32.321 32.500 -0.014 0.000 0.717 39 K HN 0.098 nan 8.250 nan 0.000 0.442 40 L N 1.094 122.288 121.223 -0.049 0.000 2.056 40 L HA -0.194 4.146 4.340 -0.000 0.000 0.207 40 L C 2.144 178.981 176.870 -0.055 0.000 1.078 40 L CA 1.356 56.146 54.840 -0.084 0.000 0.749 40 L CB -0.235 41.726 42.059 -0.164 0.000 0.901 40 L HN 0.113 nan 8.230 nan 0.000 0.433 41 K N -0.026 120.350 120.400 -0.041 0.000 2.286 41 K HA -0.208 4.112 4.320 -0.000 0.000 0.203 41 K C 1.650 178.252 176.600 0.003 0.000 1.045 41 K CA 1.181 57.458 56.287 -0.017 0.000 0.935 41 K CB -0.085 32.405 32.500 -0.017 0.000 0.737 41 K HN 0.401 nan 8.250 nan 0.000 0.460 42 E N 0.593 120.795 120.200 0.003 0.000 2.516 42 E HA -0.063 4.287 4.350 -0.000 0.000 0.199 42 E C 0.652 177.270 176.600 0.029 0.000 1.069 42 E CA 0.552 56.961 56.400 0.015 0.000 0.876 42 E CB 0.104 29.811 29.700 0.011 0.000 0.843 42 E HN 0.379 nan 8.360 nan 0.000 0.530 43 T N -1.580 112.999 114.554 0.042 0.000 2.849 43 T HA 0.089 4.439 4.350 -0.000 0.000 0.276 43 T C 1.022 175.794 174.700 0.120 0.000 0.971 43 T CA -0.761 61.392 62.100 0.088 0.000 0.949 43 T CB 1.292 70.236 68.868 0.127 0.000 1.093 43 T HN 0.108 nan 8.240 nan 0.000 0.545 44 E N -0.773 119.524 120.200 0.161 0.000 2.512 44 E HA 0.007 4.357 4.350 -0.000 0.000 0.195 44 E C -0.775 175.831 176.600 0.011 0.000 1.083 44 E CA -0.020 56.417 56.400 0.060 0.000 0.873 44 E CB -0.333 29.367 29.700 0.000 0.000 0.897 44 E HN 0.637 nan 8.360 nan 0.000 0.514 45 Y N 0.916 121.216 120.300 0.000 0.000 2.419 45 Y HA 0.299 4.849 4.550 0.000 0.000 0.328 45 Y C 0.593 176.460 175.900 -0.054 0.000 1.162 45 Y CA -1.288 56.797 58.100 -0.025 0.000 1.174 45 Y CB 0.981 39.400 38.460 -0.069 0.000 1.228 45 Y HN -0.094 nan 8.280 nan 0.000 0.473 46 N N 1.031 119.800 118.700 0.114 0.000 2.472 46 N HA 0.353 5.093 4.740 -0.000 0.000 0.277 46 N C -1.457 174.064 175.510 0.017 0.000 1.081 46 N CA -0.078 52.998 53.050 0.042 0.000 0.973 46 N CB 1.480 39.981 38.487 0.024 0.000 1.105 46 N HN 0.252 nan 8.380 nan 0.000 0.470 47 V N 3.148 123.051 119.914 -0.018 0.000 2.495 47 V HA 0.459 4.579 4.120 -0.000 0.000 0.298 47 V C 0.255 176.327 176.094 -0.037 0.000 1.031 47 V CA -0.751 61.515 62.300 -0.056 0.000 0.871 47 V CB 1.937 33.708 31.823 -0.087 0.000 0.988 47 V HN 0.546 nan 8.190 nan 0.000 0.432 48 R N 2.540 123.020 120.500 -0.034 0.000 2.502 48 R HA 0.344 4.684 4.340 -0.000 0.000 0.300 48 R C -1.529 174.769 176.300 -0.004 0.000 0.984 48 R CA -0.571 55.521 56.100 -0.013 0.000 0.882 48 R CB 1.601 31.903 30.300 0.003 0.000 1.180 48 R HN 0.796 nan 8.270 nan 0.000 0.444 49 D N 2.137 122.535 120.400 -0.004 0.000 2.295 49 D HA 0.022 4.662 4.640 -0.000 0.000 0.248 49 D C 0.538 176.862 176.300 0.040 0.000 1.154 49 D CA 0.059 54.067 54.000 0.013 0.000 0.857 49 D CB 0.919 41.716 40.800 -0.006 0.000 1.117 49 D HN 0.629 nan 8.370 nan 0.000 0.468 50 H N 3.561 122.612 119.070 -0.032 0.000 2.544 50 H HA 0.150 4.706 4.556 -0.000 0.000 0.269 50 H C 0.822 176.128 175.328 -0.036 0.000 0.970 50 H CA 1.238 57.267 56.048 -0.031 0.000 1.219 50 H CB 0.368 30.114 29.762 -0.027 0.000 1.421 50 H HN 0.683 nan 8.280 nan 0.000 0.555 51 G N 1.027 109.874 108.800 0.078 0.000 2.660 51 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.247 51 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.247 51 G C -1.380 173.565 174.900 0.075 0.000 1.328 51 G CA -0.158 44.960 45.100 0.029 0.000 0.884 51 G HN 0.376 nan 8.290 nan 0.000 0.531 52 D N 0.307 120.718 120.400 0.017 0.000 2.175 52 D HA 0.560 5.200 4.640 -0.000 0.000 0.248 52 D C 0.958 177.212 176.300 -0.077 0.000 1.047 52 D CA -0.260 53.736 54.000 -0.008 0.000 0.883 52 D CB 1.268 42.060 40.800 -0.014 0.000 1.180 52 D HN 0.532 nan 8.370 nan 0.000 0.438 53 L N 0.881 121.994 121.223 -0.183 0.000 2.417 53 L HA 0.442 4.782 4.340 -0.000 0.000 0.268 53 L C 0.604 177.109 176.870 -0.608 0.000 1.158 53 L CA -0.719 53.892 54.840 -0.382 0.000 0.819 53 L CB 0.615 42.348 42.059 -0.543 0.000 1.112 53 L HN 0.318 nan 8.230 nan 0.000 0.458 54 A N 3.081 125.619 122.820 -0.471 0.000 2.249 54 A HA 0.630 4.950 4.320 -0.000 0.000 0.314 54 A C -0.867 176.496 177.584 -0.368 0.000 1.290 54 A CA -0.399 51.433 52.037 -0.342 0.000 0.893 54 A CB -0.073 18.837 19.000 -0.150 0.000 1.165 54 A HN 0.435 nan 8.150 nan 0.000 0.530 55 F N 2.697 122.681 119.950 0.056 0.000 2.411 55 F HA 0.371 4.898 4.527 -0.000 0.000 0.355 55 F C 0.810 176.645 175.800 0.057 0.000 1.117 55 F CA -0.790 57.242 58.000 0.053 0.000 1.139 55 F CB 1.386 40.465 39.000 0.131 0.000 1.120 55 F HN 0.452 nan 8.300 nan 0.000 0.493 56 V N 0.600 120.632 119.914 0.196 0.000 2.479 56 V HA 0.187 4.307 4.120 -0.000 0.000 0.281 56 V C 0.155 176.331 176.094 0.137 0.000 1.031 56 V CA -0.633 61.739 62.300 0.120 0.000 1.038 56 V CB 0.684 32.545 31.823 0.064 0.000 0.981 56 V HN 0.614 nan 8.190 nan 0.000 0.478 57 D N 4.211 124.683 120.400 0.121 0.000 2.339 57 D HA 0.208 4.848 4.640 -0.000 0.000 0.256 57 D C -0.042 176.306 176.300 0.080 0.000 1.214 57 D CA 0.022 54.090 54.000 0.113 0.000 0.877 57 D CB 1.677 42.534 40.800 0.095 0.000 1.111 57 D HN 0.580 nan 8.370 nan 0.000 0.478 58 V N 7.415 127.377 119.914 0.079 0.000 2.425 58 V HA 0.081 4.201 4.120 -0.000 0.000 0.276 58 V C -1.514 174.614 176.094 0.058 0.000 1.017 58 V CA -0.940 61.396 62.300 0.060 0.000 1.062 58 V CB 0.436 32.293 31.823 0.057 0.000 0.997 58 V HN 0.457 nan 8.190 nan 0.000 0.476 59 P HA 0.185 nan 4.420 nan 0.000 0.278 59 P C 0.121 177.449 177.300 0.046 0.000 1.238 59 P CA -0.260 62.867 63.100 0.044 0.000 0.794 59 P CB 0.478 32.200 31.700 0.037 0.000 0.955 60 N N 0.327 119.054 118.700 0.045 0.000 2.758 60 N HA -0.179 4.561 4.740 -0.000 0.000 0.248 60 N C -0.556 174.991 175.510 0.060 0.000 1.076 60 N CA 0.671 53.749 53.050 0.048 0.000 0.696 60 N CB -1.775 36.739 38.487 0.044 0.000 0.979 60 N HN 0.457 nan 8.380 nan 0.000 0.550 61 D N 0.230 120.670 120.400 0.067 0.000 2.508 61 D HA 0.161 4.801 4.640 -0.000 0.000 0.224 61 D C -0.503 175.853 176.300 0.092 0.000 1.171 61 D CA 0.142 54.193 54.000 0.084 0.000 1.006 61 D CB -0.158 40.695 40.800 0.088 0.000 1.073 61 D HN 0.245 nan 8.370 nan 0.000 0.513 62 S N 3.492 119.250 115.700 0.097 0.000 2.576 62 S HA 0.272 4.742 4.470 -0.000 0.000 0.276 62 S C -2.206 172.474 174.600 0.135 0.000 1.339 62 S CA -1.060 57.200 58.200 0.099 0.000 1.039 62 S CB 0.926 64.182 63.200 0.092 0.000 0.902 62 S HN 0.393 nan 8.310 nan 0.000 0.516 63 P HA 0.144 nan 4.420 nan 0.000 0.271 63 P C -0.755 176.659 177.300 0.189 0.000 1.220 63 P CA -0.280 62.908 63.100 0.148 0.000 0.768 63 P CB 0.157 31.913 31.700 0.093 0.000 0.848 64 F N 4.919 124.922 119.950 0.089 0.000 2.423 64 F HA 0.122 4.648 4.527 -0.000 0.000 0.356 64 F C 1.334 177.176 175.800 0.070 0.000 1.170 64 F CA 0.472 58.525 58.000 0.088 0.000 1.163 64 F CB -0.486 38.586 39.000 0.121 0.000 1.318 64 F HN 0.529 nan 8.300 nan 0.000 0.569 65 Q N 2.585 122.214 119.800 -0.285 0.000 1.972 65 Q HA -0.370 3.970 4.340 -0.000 0.000 0.352 65 Q C 1.114 177.071 176.000 -0.071 0.000 1.270 65 Q CA 2.424 58.076 55.803 -0.253 0.000 0.950 65 Q CB -1.424 27.070 28.738 -0.407 0.000 2.089 65 Q HN 0.718 nan 8.270 nan 0.000 0.757 66 I N 0.309 120.868 120.570 -0.017 0.000 3.616 66 I HA 0.056 4.226 4.170 -0.000 0.000 0.296 66 I C 0.404 176.575 176.117 0.089 0.000 1.226 66 I CA 0.097 61.416 61.300 0.032 0.000 1.394 66 I CB 0.993 39.005 38.000 0.020 0.000 1.171 66 I HN 0.070 nan 8.210 nan 0.000 0.442 67 V N 3.633 123.641 119.914 0.157 0.000 2.617 67 V HA -0.099 4.021 4.120 -0.000 0.000 0.304 67 V C 0.280 176.486 176.094 0.186 0.000 1.040 67 V CA 0.529 62.946 62.300 0.196 0.000 1.149 67 V CB -0.231 31.765 31.823 0.289 0.000 0.914 67 V HN 0.227 nan 8.190 nan 0.000 0.487 68 K N 4.324 124.814 120.400 0.150 0.000 2.138 68 K HA 0.376 4.696 4.320 -0.000 0.000 0.263 68 K C 0.415 177.106 176.600 0.151 0.000 0.965 68 K CA -0.770 55.595 56.287 0.130 0.000 0.868 68 K CB 0.662 33.212 32.500 0.083 0.000 1.083 68 K HN 0.694 nan 8.250 nan 0.000 0.443 69 N N 1.412 120.195 118.700 0.139 0.000 2.707 69 N HA -0.148 4.592 4.740 -0.000 0.000 0.253 69 N C -1.784 173.847 175.510 0.202 0.000 0.998 69 N CA 0.447 53.585 53.050 0.147 0.000 0.751 69 N CB -0.949 37.609 38.487 0.119 0.000 0.920 69 N HN 0.578 nan 8.380 nan 0.000 0.539 70 P HA -0.189 nan 4.420 nan 0.000 0.215 70 P C 1.276 178.714 177.300 0.230 0.000 1.157 70 P CA 1.349 64.655 63.100 0.345 0.000 0.868 70 P CB 0.111 32.010 31.700 0.332 0.000 0.788 71 R N -0.088 120.495 120.500 0.139 0.000 2.092 71 R HA -0.011 4.329 4.340 -0.000 0.000 0.231 71 R C 2.696 178.997 176.300 0.003 0.000 1.119 71 R CA 1.505 57.634 56.100 0.048 0.000 0.970 71 R CB -0.811 29.529 30.300 0.067 0.000 0.864 71 R HN 0.217 nan 8.270 nan 0.000 0.440 72 S N 0.425 116.168 115.700 0.072 0.000 2.368 72 S HA -0.069 4.401 4.470 -0.000 0.000 0.224 72 S C 2.111 176.726 174.600 0.026 0.000 1.029 72 S CA 1.047 59.307 58.200 0.100 0.000 0.988 72 S CB -0.044 63.277 63.200 0.201 0.000 0.838 72 S HN 0.060 nan 8.310 nan 0.000 0.462 73 V N 1.650 121.614 119.914 0.082 0.000 2.427 73 V HA -0.078 4.042 4.120 -0.000 0.000 0.248 73 V C 2.577 178.429 176.094 -0.404 0.000 1.051 73 V CA 1.803 64.064 62.300 -0.066 0.000 1.048 73 V CB -1.366 30.613 31.823 0.260 0.000 0.666 73 V HN 0.578 nan 8.190 nan 0.000 0.456 74 G N -0.139 108.281 108.800 -0.633 0.000 2.402 74 G HA2 -0.291 3.668 3.960 -0.000 0.000 0.216 74 G HA3 -0.291 3.668 3.960 -0.000 0.000 0.216 74 G C 1.613 176.297 174.900 -0.361 0.000 1.162 74 G CA 1.116 45.597 45.100 -1.031 0.000 0.777 74 G HN 0.449 nan 8.290 nan 0.000 0.539 75 K N 1.183 121.407 120.400 -0.293 0.000 2.062 75 K HA 0.256 4.576 4.320 -0.000 0.000 0.205 75 K C 2.665 179.083 176.600 -0.303 0.000 1.051 75 K CA 1.371 57.508 56.287 -0.249 0.000 0.941 75 K CB -0.727 31.693 32.500 -0.133 0.000 0.719 75 K HN 0.136 nan 8.250 nan 0.000 0.440 76 A N 1.179 123.746 122.820 -0.422 0.000 1.908 76 A HA -0.179 4.141 4.320 -0.000 0.000 0.218 76 A C 1.989 179.268 177.584 -0.507 0.000 1.181 76 A CA 1.881 53.521 52.037 -0.661 0.000 0.627 76 A CB -0.698 17.273 19.000 -1.715 0.000 0.818 76 A HN 0.409 nan 8.150 nan 0.000 0.445 77 N N -0.557 117.880 118.700 -0.439 0.000 2.188 77 N HA -0.148 4.592 4.740 -0.000 0.000 0.184 77 N C 1.793 177.088 175.510 -0.357 0.000 1.018 77 N CA 1.417 54.358 53.050 -0.181 0.000 0.858 77 N CB -0.286 38.276 38.487 0.126 0.000 0.989 77 N HN 0.790 nan 8.380 nan 0.000 0.426 78 E N 1.187 120.914 120.200 -0.789 0.000 2.077 78 E HA -0.235 4.115 4.350 -0.000 0.000 0.193 78 E C 1.946 178.110 176.600 -0.727 0.000 0.989 78 E CA 1.094 56.557 56.400 -1.561 0.000 0.800 78 E CB -0.003 28.741 29.700 -1.594 0.000 0.746 78 E HN 0.342 nan 8.360 nan 0.000 0.452 79 Q N 0.116 119.679 119.800 -0.396 0.000 2.050 79 Q HA -0.206 4.134 4.340 -0.000 0.000 0.202 79 Q C 2.378 178.307 176.000 -0.118 0.000 0.980 79 Q CA 1.565 57.258 55.803 -0.183 0.000 0.840 79 Q CB -0.171 28.555 28.738 -0.020 0.000 0.898 79 Q HN 0.373 nan 8.270 nan 0.000 0.424 80 L N 0.832 122.024 121.223 -0.050 0.000 2.012 80 L HA -0.122 4.218 4.340 -0.000 0.000 0.210 80 L C 2.288 179.136 176.870 -0.038 0.000 1.073 80 L CA 2.361 57.201 54.840 -0.000 0.000 0.748 80 L CB -1.068 41.030 42.059 0.065 0.000 0.891 80 L HN 0.285 nan 8.230 nan 0.000 0.431 81 A N -0.618 122.158 122.820 -0.072 0.000 1.986 81 A HA -0.172 4.148 4.320 -0.000 0.000 0.220 81 A C 2.435 179.996 177.584 -0.037 0.000 1.171 81 A CA 1.994 54.025 52.037 -0.010 0.000 0.640 81 A CB -1.129 17.886 19.000 0.025 0.000 0.811 81 A HN 0.623 nan 8.150 nan 0.000 0.451 82 A N -0.652 122.103 122.820 -0.109 0.000 1.873 82 A HA 0.023 4.343 4.320 -0.000 0.000 0.215 82 A C 2.222 179.776 177.584 -0.050 0.000 1.186 82 A CA 1.733 53.723 52.037 -0.079 0.000 0.616 82 A CB -0.928 18.007 19.000 -0.108 0.000 0.823 82 A HN 0.411 nan 8.150 nan 0.000 0.442 83 V N -0.341 119.530 119.914 -0.070 0.000 2.343 83 V HA -0.209 3.911 4.120 -0.000 0.000 0.247 83 V C 2.550 178.592 176.094 -0.087 0.000 1.051 83 V CA 1.917 64.155 62.300 -0.104 0.000 1.036 83 V CB -0.721 30.980 31.823 -0.203 0.000 0.654 83 V HN 0.356 nan 8.190 nan 0.000 0.451 84 V N 0.271 120.159 119.914 -0.043 0.000 2.427 84 V HA -0.218 3.902 4.120 -0.000 0.000 0.248 84 V C 2.700 178.815 176.094 0.034 0.000 1.051 84 V CA 1.835 64.135 62.300 -0.000 0.000 1.048 84 V CB -1.042 30.815 31.823 0.057 0.000 0.666 84 V HN 0.551 nan 8.190 nan 0.000 0.456 85 A N -0.101 122.746 122.820 0.044 0.000 1.883 85 A HA -0.272 4.048 4.320 -0.000 0.000 0.217 85 A C 2.184 179.791 177.584 0.038 0.000 1.186 85 A CA 2.135 54.207 52.037 0.059 0.000 0.624 85 A CB -0.552 18.477 19.000 0.049 0.000 0.822 85 A HN 0.518 nan 8.150 nan 0.000 0.444 86 E N -0.078 120.131 120.200 0.016 0.000 2.058 86 E HA -0.163 4.187 4.350 -0.000 0.000 0.194 86 E C 2.250 178.864 176.600 0.023 0.000 0.997 86 E CA 2.306 58.715 56.400 0.015 0.000 0.801 86 E CB -0.517 29.189 29.700 0.009 0.000 0.746 86 E HN 0.734 nan 8.360 nan 0.000 0.450 87 T N -1.827 112.735 114.554 0.014 0.000 2.904 87 T HA -0.066 4.284 4.350 -0.000 0.000 0.267 87 T C 1.750 176.477 174.700 0.044 0.000 1.059 87 T CA 0.683 62.796 62.100 0.022 0.000 1.137 87 T CB -0.109 68.756 68.868 -0.004 0.000 0.879 87 T HN 0.005 nan 8.240 nan 0.000 0.467 88 Q N 1.128 120.963 119.800 0.059 0.000 2.119 88 Q HA 0.023 4.363 4.340 -0.000 0.000 0.201 88 Q C 2.326 178.388 176.000 0.103 0.000 0.972 88 Q CA 1.149 57.022 55.803 0.118 0.000 0.847 88 Q CB -0.322 28.524 28.738 0.181 0.000 0.903 88 Q HN 0.610 nan 8.270 nan 0.000 0.433 89 K N 0.781 121.213 120.400 0.053 0.000 2.103 89 K HA -0.105 4.215 4.320 -0.000 0.000 0.207 89 K C 1.004 177.624 176.600 0.034 0.000 1.048 89 K CA 0.954 57.256 56.287 0.024 0.000 0.930 89 K CB 0.109 32.619 32.500 0.016 0.000 0.716 89 K HN 0.137 nan 8.250 nan 0.000 0.444 90 N N 0.271 118.997 118.700 0.043 0.000 2.421 90 N HA -0.008 4.732 4.740 -0.000 0.000 0.201 90 N C 0.449 175.992 175.510 0.056 0.000 1.198 90 N CA 0.950 54.025 53.050 0.042 0.000 0.838 90 N CB 0.598 39.108 38.487 0.038 0.000 1.011 90 N HN 0.438 nan 8.380 nan 0.000 0.463 91 G N 1.394 110.243 108.800 0.081 0.000 2.225 91 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.267 91 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.267 91 G C 0.367 175.326 174.900 0.098 0.000 1.024 91 G CA 1.099 46.263 45.100 0.107 0.000 0.784 91 G HN 0.516 nan 8.290 nan 0.000 0.507 92 T N -1.835 112.769 114.554 0.084 0.000 2.943 92 T HA 0.727 5.077 4.350 -0.000 0.000 0.284 92 T C 0.452 175.190 174.700 0.063 0.000 1.015 92 T CA -1.035 61.107 62.100 0.070 0.000 1.042 92 T CB 1.887 70.782 68.868 0.046 0.000 1.055 92 T HN 0.453 nan 8.240 nan 0.000 0.500 93 I N 3.318 123.928 120.570 0.068 0.000 2.371 93 I HA 0.246 4.416 4.170 -0.000 0.000 0.290 93 I C 0.807 176.929 176.117 0.008 0.000 1.028 93 I CA -0.537 60.795 61.300 0.053 0.000 1.345 93 I CB 1.247 39.339 38.000 0.153 0.000 1.407 93 I HN 0.830 nan 8.210 nan 0.000 0.501 94 S N 5.910 121.590 115.700 -0.033 0.000 2.525 94 S HA 0.597 5.067 4.470 -0.000 0.000 0.278 94 S C -0.449 174.147 174.600 -0.006 0.000 1.234 94 S CA -0.761 57.421 58.200 -0.031 0.000 1.058 94 S CB 1.791 64.965 63.200 -0.043 0.000 0.983 94 S HN 0.330 nan 8.310 nan 0.000 0.495 95 V N 3.705 123.621 119.914 0.002 0.000 2.357 95 V HA 0.292 4.412 4.120 -0.000 0.000 0.281 95 V C -0.424 175.682 176.094 0.020 0.000 1.015 95 V CA -0.710 61.607 62.300 0.029 0.000 0.827 95 V CB 1.339 33.181 31.823 0.032 0.000 1.018 95 V HN 0.857 nan 8.190 nan 0.000 0.432 96 V N 6.664 126.600 119.914 0.038 0.000 2.461 96 V HA 0.382 4.502 4.120 -0.000 0.000 0.275 96 V C 0.083 176.211 176.094 0.056 0.000 1.047 96 V CA -0.291 62.044 62.300 0.057 0.000 0.955 96 V CB 1.500 33.381 31.823 0.097 0.000 0.988 96 V HN 0.606 nan 8.190 nan 0.000 0.471 97 L N 5.246 126.505 121.223 0.061 0.000 2.265 97 L HA 0.591 4.931 4.340 -0.000 0.000 0.289 97 L C 0.875 177.799 176.870 0.090 0.000 1.033 97 L CA -0.227 54.647 54.840 0.057 0.000 0.814 97 L CB 1.194 43.280 42.059 0.045 0.000 1.203 97 L HN 0.742 nan 8.230 nan 0.000 0.423 98 G N 1.796 110.646 108.800 0.083 0.000 2.448 98 G HA2 0.456 4.416 3.960 -0.000 0.000 0.285 98 G HA3 0.456 4.416 3.960 -0.000 0.000 0.285 98 G C 0.637 175.604 174.900 0.112 0.000 1.176 98 G CA 0.054 45.224 45.100 0.117 0.000 0.852 98 G HN 0.727 nan 8.290 nan 0.000 0.530 99 G N 1.009 109.897 108.800 0.146 0.000 1.994 99 G HA2 0.081 4.041 3.960 -0.000 0.000 0.975 99 G HA3 0.081 4.041 3.960 -0.000 0.000 0.975 99 G C 0.481 175.467 174.900 0.144 0.000 1.199 99 G CA 0.706 45.888 45.100 0.136 0.000 1.368 99 G HN 1.019 nan 8.290 nan 0.000 0.737 100 D N -3.036 117.463 120.400 0.165 0.000 2.354 100 D HA 0.009 4.649 4.640 -0.000 0.000 0.238 100 D C 1.077 177.558 176.300 0.301 0.000 1.250 100 D CA 0.197 54.331 54.000 0.222 0.000 0.911 100 D CB 0.179 41.103 40.800 0.207 0.000 1.163 100 D HN 0.529 nan 8.370 nan 0.000 0.456 101 H N -1.278 117.940 119.070 0.246 0.000 2.559 101 H HA -0.062 4.494 4.556 -0.000 0.000 0.273 101 H C 1.601 177.080 175.328 0.252 0.000 1.000 101 H CA 0.536 56.714 56.048 0.217 0.000 1.195 101 H CB 0.357 30.251 29.762 0.221 0.000 1.368 101 H HN 0.493 nan 8.280 nan 0.000 0.592 102 S N -0.238 115.694 115.700 0.387 0.000 2.507 102 S HA -0.101 4.369 4.470 -0.000 0.000 0.235 102 S C 1.721 176.449 174.600 0.214 0.000 0.988 102 S CA 0.418 58.785 58.200 0.279 0.000 0.944 102 S CB -0.079 63.292 63.200 0.284 0.000 0.762 102 S HN 0.298 nan 8.310 nan 0.000 0.526 103 M N 1.311 121.045 119.600 0.223 0.000 2.659 103 M HA 0.342 4.822 4.480 -0.000 0.000 0.243 103 M C 2.080 178.494 176.300 0.191 0.000 1.111 103 M CA 0.234 55.612 55.300 0.131 0.000 1.070 103 M CB -1.584 31.090 32.600 0.123 0.000 1.525 103 M HN 0.566 nan 8.290 nan 0.000 0.517 104 A N 0.291 123.270 122.820 0.265 0.000 2.016 104 A HA -0.027 4.293 4.320 -0.000 0.000 0.217 104 A C 2.197 179.923 177.584 0.235 0.000 1.162 104 A CA 0.642 52.847 52.037 0.281 0.000 0.662 104 A CB -0.476 18.726 19.000 0.336 0.000 0.812 104 A HN 0.410 nan 8.150 nan 0.000 0.450 105 I N -0.172 120.528 120.570 0.217 0.000 2.087 105 I HA -0.302 3.868 4.170 -0.000 0.000 0.240 105 I C 2.656 178.927 176.117 0.256 0.000 1.054 105 I CA 1.686 63.107 61.300 0.201 0.000 1.311 105 I CB -0.666 37.435 38.000 0.169 0.000 1.024 105 I HN 0.413 nan 8.210 nan 0.000 0.402 106 G N -1.041 107.937 108.800 0.297 0.000 2.464 106 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.217 106 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.217 106 G C 1.728 176.753 174.900 0.207 0.000 1.138 106 G CA 0.807 46.102 45.100 0.324 0.000 0.793 106 G HN 0.383 nan 8.290 nan 0.000 0.539 107 S N 0.274 116.084 115.700 0.184 0.000 2.356 107 S HA -0.050 4.420 4.470 -0.000 0.000 0.223 107 S C 2.360 177.059 174.600 0.164 0.000 1.032 107 S CA 1.050 59.366 58.200 0.192 0.000 1.005 107 S CB -0.247 63.100 63.200 0.246 0.000 0.867 107 S HN 0.354 nan 8.310 nan 0.000 0.449 108 I N 0.835 121.431 120.570 0.044 0.000 2.406 108 I HA -0.076 4.094 4.170 -0.000 0.000 0.249 108 I C 2.564 178.719 176.117 0.062 0.000 1.122 108 I CA 0.742 61.969 61.300 -0.121 0.000 1.431 108 I CB -0.555 37.350 38.000 -0.158 0.000 1.087 108 I HN 0.279 nan 8.210 nan 0.000 0.424 109 S N 1.237 117.021 115.700 0.141 0.000 2.351 109 S HA -0.151 4.319 4.470 -0.000 0.000 0.220 109 S C 2.188 176.906 174.600 0.196 0.000 1.035 109 S CA 1.611 59.923 58.200 0.187 0.000 1.031 109 S CB -0.970 62.421 63.200 0.318 0.000 0.928 109 S HN 0.612 nan 8.310 nan 0.000 0.433 110 G N 0.915 109.839 108.800 0.206 0.000 2.514 110 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.217 110 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.217 110 G C 1.137 176.170 174.900 0.221 0.000 1.198 110 G CA 1.471 46.675 45.100 0.173 0.000 0.780 110 G HN 0.688 nan 8.290 nan 0.000 0.565 111 H N 0.798 119.943 119.070 0.125 0.000 2.321 111 H HA -0.172 4.384 4.556 -0.000 0.000 0.295 111 H C 2.851 178.275 175.328 0.160 0.000 1.102 111 H CA 1.264 57.413 56.048 0.169 0.000 1.266 111 H CB -0.021 29.855 29.762 0.191 0.000 1.363 111 H HN 0.362 nan 8.280 nan 0.000 0.492 112 A N 1.100 124.007 122.820 0.145 0.000 1.940 112 A HA -0.218 4.102 4.320 -0.000 0.000 0.219 112 A C 2.414 180.044 177.584 0.076 0.000 1.176 112 A CA 1.651 53.716 52.037 0.046 0.000 0.631 112 A CB -0.547 18.473 19.000 0.033 0.000 0.814 112 A HN 0.492 nan 8.150 nan 0.000 0.446 113 R N -0.919 119.642 120.500 0.101 0.000 2.117 113 R HA -0.116 4.224 4.340 -0.000 0.000 0.243 113 R C 1.882 178.202 176.300 0.033 0.000 1.143 113 R CA 1.672 57.816 56.100 0.072 0.000 0.968 113 R CB -0.431 29.919 30.300 0.084 0.000 0.863 113 R HN 0.432 nan 8.270 nan 0.000 0.444 114 V N -0.916 119.022 119.914 0.039 0.000 2.725 114 V HA -0.072 4.048 4.120 -0.000 0.000 0.247 114 V C 0.072 175.987 176.094 -0.300 0.000 1.058 114 V CA 1.107 63.339 62.300 -0.113 0.000 1.080 114 V CB -0.206 31.559 31.823 -0.097 0.000 0.713 114 V HN 0.306 nan 8.190 nan 0.000 0.465 115 H N 0.456 119.581 119.070 0.092 0.000 2.423 115 H HA 0.264 4.820 4.556 0.000 0.000 0.237 115 H C -1.914 173.393 175.328 -0.036 0.000 1.391 115 H CA -1.475 54.594 56.048 0.035 0.000 1.453 115 H CB 1.053 30.849 29.762 0.057 0.000 1.484 115 H HN 0.122 nan 8.280 nan 0.000 0.505 116 P HA -0.138 nan 4.420 nan 0.000 0.228 116 P C 0.414 177.724 177.300 0.016 0.000 1.151 116 P CA 1.017 64.131 63.100 0.024 0.000 0.770 116 P CB 0.495 32.205 31.700 0.017 0.000 0.786 117 D N -0.296 120.124 120.400 0.033 0.000 2.427 117 D HA 0.057 4.697 4.640 -0.000 0.000 0.224 117 D C 0.689 176.990 176.300 0.002 0.000 1.157 117 D CA -0.461 53.549 54.000 0.017 0.000 0.828 117 D CB -0.666 40.149 40.800 0.026 0.000 0.974 117 D HN 0.087 nan 8.370 nan 0.000 0.498 118 L N 0.507 121.713 121.223 -0.029 0.000 2.464 118 L HA 0.438 4.778 4.340 -0.000 0.000 0.264 118 L C 0.302 177.162 176.870 -0.016 0.000 1.199 118 L CA -1.518 53.285 54.840 -0.062 0.000 0.818 118 L CB 0.323 42.239 42.059 -0.238 0.000 1.102 118 L HN 0.180 nan 8.230 nan 0.000 0.473 119 C N 0.033 119.350 119.300 0.028 0.000 2.529 119 C HA 0.927 5.387 4.460 -0.000 0.000 0.329 119 C C 0.015 175.080 174.990 0.125 0.000 1.194 119 C CA -0.948 58.111 59.018 0.068 0.000 1.779 119 C CB 1.023 28.813 27.740 0.083 0.000 2.322 119 C HN 0.761 nan 8.230 nan 0.000 0.500 120 V N 2.726 122.722 119.914 0.138 0.000 2.417 120 V HA 0.469 4.589 4.120 -0.000 0.000 0.291 120 V C -0.106 176.107 176.094 0.198 0.000 1.024 120 V CA -0.273 62.151 62.300 0.207 0.000 0.861 120 V CB 1.435 33.387 31.823 0.214 0.000 0.985 120 V HN 0.823 nan 8.190 nan 0.000 0.436 121 I N 4.547 125.249 120.570 0.220 0.000 2.354 121 I HA 0.281 4.451 4.170 -0.000 0.000 0.286 121 I C -0.715 175.525 176.117 0.205 0.000 1.007 121 I CA -0.221 61.186 61.300 0.179 0.000 1.167 121 I CB 1.120 39.203 38.000 0.138 0.000 1.320 121 I HN 0.656 nan 8.210 nan 0.000 0.458 122 W N 8.377 129.670 121.300 -0.013 0.000 2.295 122 W HA 0.417 5.077 4.660 -0.000 0.000 0.333 122 W C -1.246 175.296 176.519 0.038 0.000 0.990 122 W CA -0.502 56.863 57.345 0.032 0.000 1.453 122 W CB 1.315 30.739 29.460 -0.061 0.000 1.263 122 W HN 0.098 nan 8.180 nan 0.000 0.380 123 V N 6.938 126.767 119.914 -0.141 0.000 2.408 123 V HA 0.226 4.346 4.120 -0.000 0.000 0.267 123 V C 0.002 175.977 176.094 -0.199 0.000 1.047 123 V CA 0.413 62.516 62.300 -0.327 0.000 0.937 123 V CB 0.987 32.145 31.823 -1.108 0.000 0.999 123 V HN 0.428 nan 8.190 nan 0.000 0.472 124 D N 3.256 123.709 120.400 0.089 0.000 2.683 124 D HA 0.446 5.086 4.640 -0.000 0.000 0.246 124 D C 0.248 176.608 176.300 0.101 0.000 1.238 124 D CA 0.008 54.126 54.000 0.197 0.000 0.759 124 D CB 2.327 43.471 40.800 0.574 0.000 1.349 124 D HN 0.398 nan 8.370 nan 0.000 0.426 125 A N 1.149 123.942 122.820 -0.046 0.000 2.178 125 A HA 0.183 4.503 4.320 -0.000 0.000 0.211 125 A C 0.129 177.422 177.584 -0.485 0.000 1.157 125 A CA 0.819 52.680 52.037 -0.293 0.000 0.780 125 A CB -0.277 18.471 19.000 -0.420 0.000 0.828 125 A HN 0.511 nan 8.150 nan 0.000 0.476 126 H N -2.073 117.050 119.070 0.088 0.000 2.622 126 H HA 0.399 4.955 4.556 0.000 0.000 0.363 126 H C 1.238 176.551 175.328 -0.026 0.000 1.151 126 H CA 0.087 56.144 56.048 0.015 0.000 1.184 126 H CB 1.469 31.259 29.762 0.047 0.000 1.643 126 H HN 0.130 nan 8.280 nan 0.000 0.531 127 T N -2.366 112.097 114.554 -0.152 0.000 3.043 127 T HA -0.060 4.290 4.350 -0.000 0.000 0.263 127 T C 0.221 174.787 174.700 -0.223 0.000 1.094 127 T CA 0.434 62.218 62.100 -0.527 0.000 1.127 127 T CB -0.216 68.257 68.868 -0.659 0.000 0.905 127 T HN 0.697 nan 8.240 nan 0.000 0.490 128 D N 0.346 120.702 120.400 -0.074 0.000 2.701 128 D HA -0.151 4.489 4.640 -0.000 0.000 0.235 128 D C 0.066 176.276 176.300 -0.151 0.000 1.155 128 D CA 0.429 54.385 54.000 -0.074 0.000 0.649 128 D CB -1.661 39.162 40.800 0.039 0.000 1.050 128 D HN 0.598 nan 8.370 nan 0.000 0.425 129 I N -0.813 119.669 120.570 -0.148 0.000 3.856 129 I HA 0.016 4.186 4.170 -0.000 0.000 0.330 129 I C 0.158 176.188 176.117 -0.145 0.000 1.546 129 I CA -0.293 60.918 61.300 -0.149 0.000 1.132 129 I CB 0.169 38.094 38.000 -0.125 0.000 1.157 129 I HN -0.122 nan 8.210 nan 0.000 0.440 130 N N 2.038 120.663 118.700 -0.125 0.000 2.492 130 N HA 0.097 4.837 4.740 -0.000 0.000 0.260 130 N C 0.191 175.573 175.510 -0.213 0.000 1.215 130 N CA 0.423 53.397 53.050 -0.127 0.000 0.923 130 N CB 1.065 39.504 38.487 -0.080 0.000 1.092 130 N HN 0.262 nan 8.380 nan 0.000 0.448 131 T N -1.039 113.353 114.554 -0.270 0.000 2.912 131 T HA 0.353 4.703 4.350 -0.000 0.000 0.280 131 T C -1.855 172.652 174.700 -0.321 0.000 0.989 131 T CA -1.740 60.055 62.100 -0.508 0.000 0.995 131 T CB 1.648 70.208 68.868 -0.514 0.000 1.077 131 T HN 0.134 nan 8.240 nan 0.000 0.531 132 P HA 0.029 nan 4.420 nan 0.000 0.221 132 P C 1.214 178.517 177.300 0.005 0.000 1.145 132 P CA 0.865 63.936 63.100 -0.049 0.000 0.795 132 P CB -0.060 31.712 31.700 0.120 0.000 0.775 133 L N -2.000 119.206 121.223 -0.029 0.000 2.416 133 L HA 0.063 4.403 4.340 -0.000 0.000 0.216 133 L C 1.378 178.226 176.870 -0.037 0.000 1.098 133 L CA 1.252 56.086 54.840 -0.010 0.000 0.840 133 L CB -0.787 41.281 42.059 0.014 0.000 0.981 133 L HN 0.044 nan 8.230 nan 0.000 0.462 134 T N -2.658 111.858 114.554 -0.063 0.000 3.242 134 T HA 0.204 4.554 4.350 -0.000 0.000 0.253 134 T C 0.228 174.900 174.700 -0.047 0.000 0.946 134 T CA -0.486 61.580 62.100 -0.057 0.000 0.944 134 T CB -0.382 68.446 68.868 -0.066 0.000 1.122 134 T HN 0.039 nan 8.240 nan 0.000 0.546 135 T N -0.577 113.959 114.554 -0.031 0.000 2.829 135 T HA 0.480 4.830 4.350 -0.000 0.000 0.280 135 T C 0.963 175.661 174.700 -0.003 0.000 0.999 135 T CA -0.846 61.246 62.100 -0.013 0.000 0.983 135 T CB 1.966 70.837 68.868 0.004 0.000 0.968 135 T HN 0.063 nan 8.240 nan 0.000 0.446 136 S N 1.550 117.250 115.700 0.001 0.000 2.470 136 S HA 0.098 4.568 4.470 -0.000 0.000 0.225 136 S C 1.146 175.754 174.600 0.013 0.000 1.006 136 S CA 0.006 58.208 58.200 0.003 0.000 0.934 136 S CB -0.023 63.179 63.200 0.003 0.000 0.778 136 S HN 0.941 nan 8.310 nan 0.000 0.517 137 S N -0.095 115.620 115.700 0.025 0.000 2.568 137 S HA 0.665 5.135 4.470 -0.000 0.000 0.293 137 S C 0.572 175.202 174.600 0.051 0.000 1.089 137 S CA -0.510 57.712 58.200 0.037 0.000 0.945 137 S CB 1.678 64.907 63.200 0.047 0.000 1.077 137 S HN 0.138 nan 8.310 nan 0.000 0.485 138 G N 1.142 109.976 108.800 0.057 0.000 3.124 138 G HA2 0.075 4.035 3.960 -0.000 0.000 0.212 138 G HA3 0.075 4.035 3.960 -0.000 0.000 0.212 138 G C 0.005 174.966 174.900 0.101 0.000 1.181 138 G CA -0.521 44.626 45.100 0.079 0.000 0.803 138 G HN 0.698 nan 8.290 nan 0.000 0.529 139 N N 1.066 119.829 118.700 0.106 0.000 2.416 139 N HA 0.066 4.806 4.740 -0.000 0.000 0.271 139 N C 1.276 176.921 175.510 0.226 0.000 1.245 139 N CA -0.007 53.134 53.050 0.152 0.000 0.940 139 N CB 1.530 40.119 38.487 0.170 0.000 1.175 139 N HN 0.104 nan 8.380 nan 0.000 0.483 140 L N 1.687 123.029 121.223 0.198 0.000 2.362 140 L HA -0.145 4.195 4.340 -0.000 0.000 0.219 140 L C 1.977 178.991 176.870 0.240 0.000 1.134 140 L CA 0.812 55.759 54.840 0.179 0.000 0.807 140 L CB -0.423 41.724 42.059 0.148 0.000 0.927 140 L HN 0.714 nan 8.230 nan 0.000 0.447 141 H N -2.347 116.790 119.070 0.111 0.000 2.561 141 H HA 0.010 4.566 4.556 -0.000 0.000 0.278 141 H C 1.688 177.095 175.328 0.132 0.000 1.014 141 H CA 0.606 56.743 56.048 0.150 0.000 1.211 141 H CB -0.027 29.825 29.762 0.150 0.000 1.365 141 H HN 0.186 nan 8.280 nan 0.000 0.594 142 G N -0.038 108.759 108.800 -0.005 0.000 3.393 142 G HA2 0.071 4.031 3.960 -0.000 0.000 0.255 142 G HA3 0.071 4.031 3.960 -0.000 0.000 0.255 142 G C 0.553 175.434 174.900 -0.032 0.000 1.097 142 G CA -0.321 44.693 45.100 -0.142 0.000 0.780 142 G HN 0.487 nan 8.290 nan 0.000 0.540 143 Q N -0.427 119.394 119.800 0.035 0.000 2.118 143 Q HA 0.103 4.443 4.340 -0.000 0.000 0.219 143 Q C -1.549 174.523 176.000 0.120 0.000 0.794 143 Q CA -1.035 54.794 55.803 0.044 0.000 1.035 143 Q CB 1.139 29.943 28.738 0.111 0.000 1.177 143 Q HN 0.198 nan 8.270 nan 0.000 0.478 144 P HA -0.227 nan 4.420 nan 0.000 0.214 144 P C 1.446 178.798 177.300 0.085 0.000 1.169 144 P CA 1.336 64.507 63.100 0.119 0.000 0.908 144 P CB 0.113 31.924 31.700 0.185 0.000 0.791 145 V N -0.280 119.562 119.914 -0.120 0.000 2.594 145 V HA -0.243 3.877 4.120 -0.000 0.000 0.253 145 V C 2.411 178.447 176.094 -0.097 0.000 1.069 145 V CA 2.008 64.189 62.300 -0.198 0.000 1.082 145 V CB -1.865 29.704 31.823 -0.423 0.000 0.680 145 V HN 0.125 nan 8.190 nan 0.000 0.469 146 A N -0.701 122.057 122.820 -0.104 0.000 2.015 146 A HA -0.112 4.208 4.320 -0.000 0.000 0.219 146 A C 1.894 179.323 177.584 -0.258 0.000 1.163 146 A CA 1.485 53.373 52.037 -0.248 0.000 0.646 146 A CB -0.564 18.159 19.000 -0.463 0.000 0.806 146 A HN 0.512 nan 8.150 nan 0.000 0.448 147 F N -0.848 119.019 119.950 -0.138 0.000 2.664 147 F HA 0.223 4.750 4.527 -0.000 0.000 0.296 147 F C 1.701 177.492 175.800 -0.015 0.000 1.125 147 F CA 0.503 58.486 58.000 -0.029 0.000 1.444 147 F CB 0.077 39.020 39.000 -0.095 0.000 1.114 147 F HN 0.081 nan 8.300 nan 0.000 0.576 148 L N -0.903 120.396 121.223 0.127 0.000 2.463 148 L HA 0.148 4.488 4.340 -0.000 0.000 0.219 148 L C 0.534 177.417 176.870 0.021 0.000 1.088 148 L CA 0.114 54.993 54.840 0.066 0.000 0.849 148 L CB 0.079 42.172 42.059 0.055 0.000 1.012 148 L HN -0.077 nan 8.230 nan 0.000 0.468 149 L N 1.007 122.231 121.223 0.001 0.000 2.360 149 L HA 0.061 4.401 4.340 -0.000 0.000 0.276 149 L C 1.229 178.101 176.870 0.003 0.000 1.121 149 L CA 0.078 54.912 54.840 -0.010 0.000 0.845 149 L CB 1.281 43.323 42.059 -0.029 0.000 1.143 149 L HN 0.119 nan 8.230 nan 0.000 0.452 150 K N 1.930 122.328 120.400 -0.004 0.000 2.057 150 K HA -0.187 4.133 4.320 -0.000 0.000 0.207 150 K C 1.394 177.989 176.600 -0.009 0.000 1.049 150 K CA 1.393 57.675 56.287 -0.008 0.000 0.931 150 K CB 0.128 32.621 32.500 -0.010 0.000 0.714 150 K HN 0.516 nan 8.250 nan 0.000 0.440 151 E N 0.430 120.625 120.200 -0.007 0.000 2.333 151 E HA -0.127 4.223 4.350 -0.000 0.000 0.198 151 E C 0.847 177.451 176.600 0.007 0.000 1.007 151 E CA 0.673 57.070 56.400 -0.006 0.000 0.845 151 E CB 0.082 29.776 29.700 -0.010 0.000 0.766 151 E HN 0.053 nan 8.360 nan 0.000 0.507 152 L N 0.071 121.309 121.223 0.025 0.000 2.667 152 L HA 0.163 4.503 4.340 -0.000 0.000 0.232 152 L C 0.320 177.259 176.870 0.114 0.000 1.138 152 L CA 0.068 54.957 54.840 0.081 0.000 0.921 152 L CB -0.141 41.963 42.059 0.075 0.000 1.180 152 L HN -0.161 nan 8.230 nan 0.000 0.487 153 K N -0.045 120.356 120.400 0.002 0.000 2.416 153 K HA 0.359 4.679 4.320 -0.000 0.000 0.283 153 K C 1.333 177.823 176.600 -0.184 0.000 1.037 153 K CA 0.961 57.181 56.287 -0.112 0.000 0.995 153 K CB 0.107 32.553 32.500 -0.090 0.000 0.938 153 K HN 0.243 nan 8.250 nan 0.000 0.475 154 G N 3.808 112.371 108.800 -0.395 0.000 2.184 154 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.264 154 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.264 154 G C 0.553 175.315 174.900 -0.230 0.000 0.975 154 G CA 0.313 45.209 45.100 -0.339 0.000 0.642 154 G HN 0.632 nan 8.290 nan 0.000 0.536 155 K N -0.231 120.100 120.400 -0.115 0.000 2.522 155 K HA 0.329 4.649 4.320 -0.000 0.000 0.194 155 K C 0.372 177.091 176.600 0.199 0.000 1.026 155 K CA 0.772 57.100 56.287 0.069 0.000 1.119 155 K CB -0.475 32.109 32.500 0.139 0.000 0.856 155 K HN 0.855 nan 8.250 nan 0.000 0.513 156 F N -1.094 118.801 119.950 -0.091 0.000 2.703 156 F HA 0.466 4.994 4.527 0.000 0.000 0.308 156 F C -2.998 172.773 175.800 -0.049 0.000 1.126 156 F CA -3.018 54.936 58.000 -0.077 0.000 0.959 156 F CB 0.280 39.197 39.000 -0.137 0.000 1.297 156 F HN -0.251 nan 8.300 nan 0.000 0.441 157 P HA 0.098 nan 4.420 nan 0.000 0.270 157 P C -0.790 176.506 177.300 -0.007 0.000 1.223 157 P CA -0.036 63.125 63.100 0.102 0.000 0.785 157 P CB 0.783 32.693 31.700 0.349 0.000 0.923 158 D N 0.264 120.616 120.400 -0.081 0.000 2.414 158 D HA 0.158 4.798 4.640 -0.000 0.000 0.242 158 D C -0.086 175.992 176.300 -0.370 0.000 1.129 158 D CA 0.142 54.039 54.000 -0.171 0.000 0.885 158 D CB 0.831 41.565 40.800 -0.111 0.000 1.198 158 D HN 0.012 nan 8.370 nan 0.000 0.437 159 V N 3.845 123.578 119.914 -0.301 0.000 2.435 159 V HA 0.229 4.349 4.120 -0.000 0.000 0.290 159 V C -2.153 173.888 176.094 -0.089 0.000 1.030 159 V CA -1.867 60.123 62.300 -0.517 0.000 0.881 159 V CB 1.637 33.353 31.823 -0.178 0.000 0.983 159 V HN 0.363 nan 8.190 nan 0.000 0.445 160 P HA 0.202 nan 4.420 nan 0.000 0.256 160 P C 0.908 178.288 177.300 0.134 0.000 1.189 160 P CA 1.393 64.513 63.100 0.033 0.000 0.808 160 P CB 0.161 31.896 31.700 0.059 0.000 0.793 161 G N 1.948 110.810 108.800 0.102 0.000 2.255 161 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.196 161 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.196 161 G C 0.390 175.214 174.900 -0.126 0.000 0.998 161 G CA -0.492 44.594 45.100 -0.023 0.000 0.656 161 G HN 0.412 nan 8.290 nan 0.000 0.490 162 F N 2.190 122.162 119.950 0.036 0.000 2.661 162 F HA 0.249 4.776 4.527 0.000 0.000 0.306 162 F C 2.293 177.904 175.800 -0.315 0.000 1.094 162 F CA 0.759 58.641 58.000 -0.196 0.000 1.254 162 F CB 0.614 39.569 39.000 -0.074 0.000 1.040 162 F HN 0.207 nan 8.300 nan 0.000 0.562 163 S N 0.904 116.632 115.700 0.047 0.000 2.387 163 S HA -0.256 4.214 4.470 -0.000 0.000 0.230 163 S C 1.926 176.525 174.600 -0.002 0.000 1.035 163 S CA 1.448 59.665 58.200 0.028 0.000 1.014 163 S CB -1.148 62.101 63.200 0.081 0.000 0.836 163 S HN 0.704 nan 8.310 nan 0.000 0.466 164 W N 2.332 123.661 121.300 0.048 0.000 2.465 164 W HA 0.220 4.880 4.660 -0.000 0.000 0.268 164 W C -0.019 176.539 176.519 0.064 0.000 1.242 164 W CA -0.167 57.198 57.345 0.034 0.000 1.248 164 W CB -1.245 28.215 29.460 -0.001 0.000 1.118 164 W HN 0.012 nan 8.180 nan 0.000 0.587 165 V N 3.007 122.408 119.914 -0.855 0.000 2.740 165 V HA 0.122 4.242 4.120 -0.000 0.000 0.303 165 V C 0.324 176.294 176.094 -0.206 0.000 1.054 165 V CA 0.765 62.639 62.300 -0.710 0.000 1.106 165 V CB 0.925 32.328 31.823 -0.700 0.000 0.957 165 V HN -0.019 nan 8.190 nan 0.000 0.486 166 T N 6.405 120.905 114.554 -0.090 0.000 2.906 166 T HA 0.350 4.700 4.350 -0.000 0.000 0.302 166 T C -2.589 172.107 174.700 -0.007 0.000 1.002 166 T CA -1.020 61.067 62.100 -0.023 0.000 0.988 166 T CB 1.589 70.471 68.868 0.023 0.000 0.972 166 T HN 0.448 nan 8.240 nan 0.000 0.447 167 P HA 0.036 nan 4.420 nan 0.000 0.257 167 P C 0.839 178.144 177.300 0.007 0.000 1.189 167 P CA -0.071 63.032 63.100 0.004 0.000 0.780 167 P CB -0.073 31.623 31.700 -0.006 0.000 0.772 168 C N 3.916 123.224 119.300 0.014 0.000 2.791 168 C HA 0.341 4.801 4.460 -0.000 0.000 0.288 168 C C 0.922 175.913 174.990 0.002 0.000 1.271 168 C CA -0.298 58.727 59.018 0.013 0.000 1.726 168 C CB -0.743 27.011 27.740 0.024 0.000 2.145 168 C HN 0.486 nan 8.230 nan 0.000 0.572 169 I N 1.789 122.359 120.570 -0.000 0.000 2.646 169 I HA 0.678 4.848 4.170 -0.000 0.000 0.299 169 I C -0.334 175.778 176.117 -0.009 0.000 1.036 169 I CA -0.555 60.742 61.300 -0.006 0.000 1.074 169 I CB 1.570 39.566 38.000 -0.007 0.000 1.258 169 I HN 0.301 nan 8.210 nan 0.000 0.430 170 S N 3.709 119.405 115.700 -0.008 0.000 2.722 170 S HA 0.699 5.169 4.470 -0.000 0.000 0.292 170 S C 1.147 175.745 174.600 -0.004 0.000 1.135 170 S CA -0.194 58.001 58.200 -0.008 0.000 1.003 170 S CB 1.534 64.730 63.200 -0.007 0.000 1.067 170 S HN 1.100 nan 8.310 nan 0.000 0.546 171 A N 0.121 122.940 122.820 -0.002 0.000 2.245 171 A HA -0.062 4.258 4.320 -0.000 0.000 0.217 171 A C 1.849 179.465 177.584 0.053 0.000 1.171 171 A CA 1.597 53.640 52.037 0.011 0.000 0.688 171 A CB -0.729 18.275 19.000 0.006 0.000 0.781 171 A HN 0.676 nan 8.150 nan 0.000 0.479 172 K N 0.002 120.430 120.400 0.046 0.000 2.352 172 K HA 0.042 4.362 4.320 -0.000 0.000 0.194 172 K C 0.262 176.901 176.600 0.066 0.000 1.038 172 K CA 0.823 57.150 56.287 0.066 0.000 1.023 172 K CB 0.210 32.707 32.500 -0.005 0.000 0.840 172 K HN 0.394 nan 8.250 nan 0.000 0.519 173 D N -0.097 120.331 120.400 0.047 0.000 2.340 173 D HA 0.090 4.730 4.640 -0.000 0.000 0.217 173 D C -0.011 176.335 176.300 0.077 0.000 1.081 173 D CA 0.082 54.111 54.000 0.048 0.000 0.842 173 D CB 0.705 41.514 40.800 0.016 0.000 0.934 173 D HN 0.211 nan 8.370 nan 0.000 0.511 174 I N 0.490 121.107 120.570 0.078 0.000 2.608 174 I HA 0.327 4.497 4.170 -0.000 0.000 0.295 174 I C -1.533 174.600 176.117 0.027 0.000 1.049 174 I CA -0.827 60.477 61.300 0.007 0.000 1.063 174 I CB 2.338 40.242 38.000 -0.160 0.000 1.248 174 I HN -0.399 nan 8.210 nan 0.000 0.424 175 V N 7.087 127.007 119.914 0.011 0.000 2.623 175 V HA 0.390 4.510 4.120 -0.000 0.000 0.304 175 V C -1.275 174.875 176.094 0.094 0.000 1.054 175 V CA -0.504 61.845 62.300 0.082 0.000 0.882 175 V CB 1.723 33.659 31.823 0.188 0.000 1.002 175 V HN 0.516 nan 8.190 nan 0.000 0.424 176 Y N 4.805 125.228 120.300 0.205 0.000 2.323 176 Y HA 0.705 5.255 4.550 0.000 0.000 0.331 176 Y C 0.248 176.302 175.900 0.256 0.000 1.092 176 Y CA -0.736 57.498 58.100 0.222 0.000 1.150 176 Y CB 1.599 40.146 38.460 0.144 0.000 1.200 176 Y HN 0.422 nan 8.280 nan 0.000 0.472 177 I N 1.847 122.634 120.570 0.362 0.000 2.512 177 I HA 0.476 4.646 4.170 -0.000 0.000 0.287 177 I C 0.431 176.628 176.117 0.133 0.000 1.069 177 I CA -0.508 60.926 61.300 0.224 0.000 1.056 177 I CB 1.979 40.016 38.000 0.062 0.000 1.229 177 I HN 0.822 nan 8.210 nan 0.000 0.429 178 G N 5.177 114.050 108.800 0.122 0.000 2.192 178 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.193 178 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.193 178 G C 0.118 175.031 174.900 0.020 0.000 0.999 178 G CA -0.744 44.390 45.100 0.057 0.000 0.659 178 G HN 0.459 nan 8.290 nan 0.000 0.503 179 L N 0.748 121.981 121.223 0.018 0.000 2.578 179 L HA 0.306 4.646 4.340 -0.000 0.000 0.279 179 L C 1.658 178.474 176.870 -0.090 0.000 1.227 179 L CA 1.380 56.166 54.840 -0.091 0.000 0.900 179 L CB 0.337 42.284 42.059 -0.186 0.000 1.144 179 L HN 0.592 nan 8.230 nan 0.000 0.496 180 R N 0.920 121.341 120.500 -0.132 0.000 2.395 180 R HA 0.121 4.461 4.340 -0.000 0.000 0.280 180 R C -0.768 175.470 176.300 -0.105 0.000 0.742 180 R CA -0.308 55.733 56.100 -0.098 0.000 0.969 180 R CB 0.265 30.527 30.300 -0.064 0.000 1.679 180 R HN 0.566 nan 8.270 nan 0.000 0.480 181 D N 1.277 121.599 120.400 -0.130 0.000 2.668 181 D HA 0.209 4.849 4.640 -0.000 0.000 0.247 181 D C -1.368 174.920 176.300 -0.019 0.000 1.268 181 D CA -0.212 53.755 54.000 -0.056 0.000 0.842 181 D CB 1.523 42.316 40.800 -0.012 0.000 1.399 181 D HN 0.061 nan 8.370 nan 0.000 0.530 182 V N 2.036 121.912 119.914 -0.063 0.000 2.483 182 V HA 0.443 4.563 4.120 -0.000 0.000 0.295 182 V C 0.463 176.533 176.094 -0.040 0.000 1.035 182 V CA -0.897 61.363 62.300 -0.067 0.000 0.896 182 V CB 1.746 33.495 31.823 -0.123 0.000 0.986 182 V HN 0.309 nan 8.190 nan 0.000 0.447 183 D N 5.057 125.444 120.400 -0.023 0.000 2.360 183 D HA 0.213 4.853 4.640 -0.000 0.000 0.242 183 D C -1.530 174.771 176.300 0.000 0.000 1.184 183 D CA -1.510 52.482 54.000 -0.014 0.000 0.930 183 D CB 1.244 42.036 40.800 -0.013 0.000 1.161 183 D HN 0.238 nan 8.370 nan 0.000 0.447 184 P HA -0.100 nan 4.420 nan 0.000 0.214 184 P C 1.432 178.774 177.300 0.069 0.000 1.163 184 P CA 1.502 64.617 63.100 0.026 0.000 0.883 184 P CB 0.108 31.806 31.700 -0.005 0.000 0.788 185 G N 0.099 108.913 108.800 0.023 0.000 2.476 185 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.218 185 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.218 185 G C 1.437 176.380 174.900 0.071 0.000 1.164 185 G CA 0.965 46.081 45.100 0.026 0.000 0.768 185 G HN 0.304 nan 8.290 nan 0.000 0.560 186 E N -0.597 119.615 120.200 0.021 0.000 2.051 186 E HA -0.167 4.183 4.350 -0.000 0.000 0.192 186 E C 2.213 178.804 176.600 -0.015 0.000 0.991 186 E CA 0.831 57.218 56.400 -0.022 0.000 0.799 186 E CB -0.345 29.310 29.700 -0.074 0.000 0.748 186 E HN 0.567 nan 8.360 nan 0.000 0.449 187 H N -0.301 118.728 119.070 -0.070 0.000 2.489 187 H HA -0.159 4.397 4.556 0.000 0.000 0.293 187 H C 1.795 177.109 175.328 -0.024 0.000 1.066 187 H CA 1.240 57.232 56.048 -0.093 0.000 1.305 187 H CB 0.084 29.792 29.762 -0.090 0.000 1.386 187 H HN 0.254 nan 8.280 nan 0.000 0.551 188 Y N 0.917 121.192 120.300 -0.041 0.000 2.153 188 Y HA -0.115 4.435 4.550 -0.000 0.000 0.289 188 Y C 2.586 178.424 175.900 -0.103 0.000 1.127 188 Y CA 1.486 59.551 58.100 -0.057 0.000 1.131 188 Y CB -0.568 37.883 38.460 -0.015 0.000 0.995 188 Y HN 0.046 nan 8.280 nan 0.000 0.505 189 I N 0.979 121.563 120.570 0.024 0.000 2.118 189 I HA -0.361 3.809 4.170 -0.000 0.000 0.241 189 I C 2.485 178.508 176.117 -0.158 0.000 1.070 189 I CA 2.354 63.615 61.300 -0.064 0.000 1.327 189 I CB -0.685 37.312 38.000 -0.005 0.000 1.034 189 I HN 0.453 nan 8.210 nan 0.000 0.405 190 I N -1.541 118.929 120.570 -0.166 0.000 2.493 190 I HA -0.182 3.988 4.170 -0.000 0.000 0.254 190 I C 2.293 178.316 176.117 -0.157 0.000 1.160 190 I CA 1.347 62.565 61.300 -0.137 0.000 1.445 190 I CB -0.389 37.511 38.000 -0.166 0.000 1.086 190 I HN 0.066 nan 8.210 nan 0.000 0.433 191 K N 1.242 121.465 120.400 -0.296 0.000 2.044 191 K HA 0.034 4.354 4.320 -0.000 0.000 0.204 191 K C 2.186 178.635 176.600 -0.252 0.000 1.049 191 K CA 1.652 57.775 56.287 -0.273 0.000 0.945 191 K CB -0.792 31.485 32.500 -0.371 0.000 0.724 191 K HN 0.328 nan 8.250 nan 0.000 0.440 192 T N 2.182 116.511 114.554 -0.374 0.000 2.708 192 T HA -0.104 4.246 4.350 -0.000 0.000 0.266 192 T C 1.670 176.254 174.700 -0.195 0.000 1.037 192 T CA 1.070 62.955 62.100 -0.359 0.000 1.146 192 T CB -0.123 68.399 68.868 -0.577 0.000 0.865 192 T HN -0.048 nan 8.240 nan 0.000 0.435 193 L N 0.450 121.581 121.223 -0.153 0.000 2.552 193 L HA 0.287 4.627 4.340 -0.000 0.000 0.227 193 L C 1.927 178.766 176.870 -0.053 0.000 1.146 193 L CA 0.878 55.669 54.840 -0.082 0.000 0.858 193 L CB -1.041 40.985 42.059 -0.056 0.000 0.969 193 L HN 0.522 nan 8.230 nan 0.000 0.451 194 G N -0.278 108.483 108.800 -0.065 0.000 2.160 194 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.251 194 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.251 194 G C 0.493 175.384 174.900 -0.015 0.000 1.008 194 G CA 0.098 45.172 45.100 -0.044 0.000 0.724 194 G HN 0.316 nan 8.290 nan 0.000 0.514 195 I N 0.148 120.727 120.570 0.014 0.000 2.683 195 I HA 0.136 4.306 4.170 -0.000 0.000 0.286 195 I C 0.934 177.064 176.117 0.022 0.000 1.175 195 I CA -0.020 61.317 61.300 0.062 0.000 1.429 195 I CB 0.667 38.748 38.000 0.136 0.000 1.371 195 I HN 0.070 nan 8.210 nan 0.000 0.569 196 K N 7.435 127.777 120.400 -0.097 0.000 2.276 196 K HA 0.314 4.634 4.320 -0.000 0.000 0.283 196 K C -1.101 175.409 176.600 -0.150 0.000 1.044 196 K CA -0.004 56.049 56.287 -0.391 0.000 0.944 196 K CB 0.493 32.469 32.500 -0.874 0.000 1.012 196 K HN 0.432 nan 8.250 nan 0.000 0.472 197 Y N 0.910 121.021 120.300 -0.315 0.000 2.609 197 Y HA 0.603 5.152 4.550 -0.000 0.000 0.336 197 Y C -1.641 174.005 175.900 -0.424 0.000 1.129 197 Y CA -1.679 56.336 58.100 -0.142 0.000 1.040 197 Y CB 0.919 39.373 38.460 -0.010 0.000 1.310 197 Y HN 0.313 nan 8.280 nan 0.000 0.460 198 F N 2.277 122.374 119.950 0.244 0.000 2.552 198 F HA 0.530 5.057 4.527 -0.001 0.000 0.369 198 F C 0.376 176.286 175.800 0.183 0.000 1.112 198 F CA -0.711 57.375 58.000 0.142 0.000 1.129 198 F CB 1.490 40.512 39.000 0.036 0.000 1.360 198 F HN 0.719 nan 8.300 nan 0.000 0.473 199 S N 2.279 118.185 115.700 0.343 0.000 2.617 199 S HA 0.169 4.639 4.470 -0.000 0.000 0.259 199 S C 1.509 176.195 174.600 0.142 0.000 1.301 199 S CA -0.773 57.529 58.200 0.170 0.000 0.984 199 S CB 0.765 64.023 63.200 0.096 0.000 0.954 199 S HN 0.499 nan 8.310 nan 0.000 0.572 200 M N 1.378 121.024 119.600 0.077 0.000 2.195 200 M HA -0.097 4.383 4.480 -0.000 0.000 0.260 200 M C 2.523 178.864 176.300 0.068 0.000 1.066 200 M CA 2.225 57.564 55.300 0.064 0.000 1.089 200 M CB -2.452 30.169 32.600 0.035 0.000 1.377 200 M HN 1.048 nan 8.290 nan 0.000 0.411 201 T N -1.590 113.004 114.554 0.068 0.000 2.867 201 T HA -0.129 4.221 4.350 -0.000 0.000 0.268 201 T C 1.626 176.373 174.700 0.078 0.000 1.057 201 T CA 1.578 63.714 62.100 0.061 0.000 1.136 201 T CB 0.023 68.921 68.868 0.050 0.000 0.874 201 T HN 0.275 nan 8.240 nan 0.000 0.466 202 E N 0.490 120.761 120.200 0.118 0.000 2.158 202 E HA 0.081 4.431 4.350 -0.000 0.000 0.191 202 E C 2.296 178.991 176.600 0.158 0.000 0.982 202 E CA 0.599 57.087 56.400 0.148 0.000 0.823 202 E CB -0.309 29.513 29.700 0.204 0.000 0.766 202 E HN 0.419 nan 8.360 nan 0.000 0.468 203 V N 1.503 121.498 119.914 0.135 0.000 2.358 203 V HA -0.226 3.894 4.120 -0.000 0.000 0.246 203 V C 1.439 177.557 176.094 0.040 0.000 1.047 203 V CA 1.846 64.189 62.300 0.071 0.000 1.035 203 V CB -0.422 31.431 31.823 0.050 0.000 0.658 203 V HN 0.231 nan 8.190 nan 0.000 0.452 204 D N 0.184 120.610 120.400 0.044 0.000 2.097 204 D HA -0.192 4.448 4.640 -0.000 0.000 0.195 204 D C 2.112 178.427 176.300 0.025 0.000 0.989 204 D CA 1.600 55.617 54.000 0.028 0.000 0.827 204 D CB -0.201 40.617 40.800 0.030 0.000 0.966 204 D HN 0.445 nan 8.370 nan 0.000 0.456 205 K N 0.600 121.022 120.400 0.036 0.000 2.002 205 K HA -0.095 4.225 4.320 -0.000 0.000 0.209 205 K C 2.234 178.851 176.600 0.027 0.000 1.048 205 K CA 0.944 57.249 56.287 0.031 0.000 0.930 205 K CB -0.114 32.409 32.500 0.038 0.000 0.714 205 K HN 0.093 nan 8.250 nan 0.000 0.438 206 L N -0.303 120.945 121.223 0.041 0.000 2.209 206 L HA 0.176 4.516 4.340 -0.000 0.000 0.207 206 L C 0.797 177.661 176.870 -0.010 0.000 1.094 206 L CA 0.329 55.185 54.840 0.027 0.000 0.790 206 L CB -0.168 41.928 42.059 0.062 0.000 0.932 206 L HN 0.558 nan 8.230 nan 0.000 0.447 207 G N 0.096 108.881 108.800 -0.025 0.000 2.788 207 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.686 207 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.686 207 G C 0.018 174.854 174.900 -0.107 0.000 1.147 207 G CA -0.309 44.751 45.100 -0.068 0.000 0.755 207 G HN -0.022 nan 8.290 nan 0.000 0.634 208 I N 2.351 122.832 120.570 -0.148 0.000 2.335 208 I HA 0.008 4.178 4.170 -0.000 0.000 0.251 208 I C 2.550 178.574 176.117 -0.155 0.000 1.129 208 I CA 3.212 64.415 61.300 -0.161 0.000 1.402 208 I CB -0.587 37.306 38.000 -0.177 0.000 1.069 208 I HN 0.937 nan 8.210 nan 0.000 0.424 209 G N -0.175 108.483 108.800 -0.238 0.000 2.433 209 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.216 209 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.216 209 G C 1.733 176.624 174.900 -0.015 0.000 1.186 209 G CA 1.000 46.050 45.100 -0.084 0.000 0.779 209 G HN 0.329 nan 8.290 nan 0.000 0.543 210 K N 0.328 120.694 120.400 -0.057 0.000 2.147 210 K HA 0.029 4.349 4.320 -0.000 0.000 0.205 210 K C 2.454 178.982 176.600 -0.121 0.000 1.049 210 K CA 0.973 57.234 56.287 -0.044 0.000 0.936 210 K CB -0.538 31.952 32.500 -0.017 0.000 0.722 210 K HN 0.197 nan 8.250 nan 0.000 0.446 211 V N 0.619 120.396 119.914 -0.228 0.000 2.295 211 V HA -0.252 3.868 4.120 -0.000 0.000 0.246 211 V C 2.314 178.017 176.094 -0.651 0.000 1.049 211 V CA 1.689 63.636 62.300 -0.589 0.000 1.024 211 V CB -0.447 30.993 31.823 -0.638 0.000 0.648 211 V HN 0.328 nan 8.190 nan 0.000 0.447 212 M N -0.504 118.848 119.600 -0.413 0.000 2.159 212 M HA -0.159 4.321 4.480 -0.000 0.000 0.263 212 M C 2.115 178.089 176.300 -0.543 0.000 1.063 212 M CA 1.486 56.469 55.300 -0.529 0.000 1.110 212 M CB -1.227 31.188 32.600 -0.307 0.000 1.374 212 M HN 0.480 nan 8.290 nan 0.000 0.411 213 E N 0.366 120.437 120.200 -0.216 0.000 2.031 213 E HA -0.207 4.143 4.350 -0.000 0.000 0.193 213 E C 1.889 178.478 176.600 -0.018 0.000 0.994 213 E CA 1.448 57.823 56.400 -0.042 0.000 0.800 213 E CB 0.114 29.825 29.700 0.018 0.000 0.752 213 E HN 0.537 nan 8.360 nan 0.000 0.447 214 E N -0.520 119.654 120.200 -0.044 0.000 2.051 214 E HA -0.189 4.161 4.350 -0.000 0.000 0.192 214 E C 2.271 178.955 176.600 0.139 0.000 0.991 214 E CA 1.751 58.205 56.400 0.091 0.000 0.799 214 E CB -0.208 29.622 29.700 0.217 0.000 0.748 214 E HN 0.434 nan 8.360 nan 0.000 0.449 215 T N -0.629 113.900 114.554 -0.042 0.000 2.803 215 T HA -0.172 4.178 4.350 -0.000 0.000 0.269 215 T C 1.658 176.483 174.700 0.208 0.000 1.052 215 T CA 0.990 63.134 62.100 0.073 0.000 1.136 215 T CB -0.319 68.454 68.868 -0.158 0.000 0.864 215 T HN -0.029 nan 8.240 nan 0.000 0.467 216 F N 2.720 122.728 119.950 0.097 0.000 2.128 216 F HA 0.112 4.640 4.527 0.001 0.000 0.295 216 F C 3.110 178.959 175.800 0.082 0.000 1.100 216 F CA 0.526 58.569 58.000 0.071 0.000 1.260 216 F CB -1.230 37.785 39.000 0.025 0.000 1.009 216 F HN 0.386 nan 8.300 nan 0.000 0.476 217 S N -0.992 114.883 115.700 0.292 0.000 2.447 217 S HA -0.251 4.219 4.470 -0.000 0.000 0.233 217 S C 1.940 176.648 174.600 0.179 0.000 1.006 217 S CA 0.867 59.180 58.200 0.188 0.000 0.957 217 S CB -1.334 61.958 63.200 0.153 0.000 0.773 217 S HN 0.481 nan 8.310 nan 0.000 0.507 218 Y N 1.608 121.979 120.300 0.119 0.000 2.337 218 Y HA 0.314 4.864 4.550 0.000 0.000 0.293 218 Y C 1.736 177.688 175.900 0.086 0.000 1.123 218 Y CA 0.981 59.136 58.100 0.092 0.000 1.201 218 Y CB -0.030 38.493 38.460 0.104 0.000 1.011 218 Y HN 0.213 nan 8.280 nan 0.000 0.545 219 L N -0.760 120.554 121.223 0.151 0.000 2.556 219 L HA 0.117 4.457 4.340 -0.000 0.000 0.226 219 L C 0.985 177.873 176.870 0.030 0.000 1.089 219 L CA 0.263 55.141 54.840 0.064 0.000 0.864 219 L CB 0.269 42.459 42.059 0.218 0.000 1.067 219 L HN 0.181 nan 8.230 nan 0.000 0.477 220 L N -1.956 119.304 121.223 0.062 0.000 3.086 220 L HA 0.328 4.668 4.340 -0.000 0.000 0.274 220 L C 2.202 179.075 176.870 0.005 0.000 1.184 220 L CA 0.161 55.011 54.840 0.017 0.000 1.002 220 L CB -0.062 41.996 42.059 -0.002 0.000 1.383 220 L HN 0.088 nan 8.230 nan 0.000 0.582 221 G N 1.269 110.079 108.800 0.016 0.000 2.553 221 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.218 221 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.218 221 G C 1.663 176.555 174.900 -0.012 0.000 1.195 221 G CA 0.988 46.094 45.100 0.011 0.000 0.779 221 G HN 0.246 nan 8.290 nan 0.000 0.577 222 R N -0.149 120.332 120.500 -0.032 0.000 2.060 222 R HA 0.129 4.469 4.340 -0.000 0.000 0.218 222 R C 0.340 176.624 176.300 -0.027 0.000 1.200 222 R CA 0.750 56.831 56.100 -0.032 0.000 0.935 222 R CB -0.148 30.125 30.300 -0.045 0.000 0.814 222 R HN 0.123 nan 8.270 nan 0.000 0.460 223 K N 2.164 122.546 120.400 -0.031 0.000 2.185 223 K HA 0.223 4.543 4.320 -0.000 0.000 0.269 223 K C -0.632 175.952 176.600 -0.026 0.000 0.987 223 K CA -0.670 55.602 56.287 -0.025 0.000 0.865 223 K CB 1.680 34.168 32.500 -0.021 0.000 1.090 223 K HN -0.165 nan 8.250 nan 0.000 0.450 224 K N 3.273 123.656 120.400 -0.029 0.000 2.368 224 K HA 0.121 4.441 4.320 -0.000 0.000 0.282 224 K C 0.301 176.884 176.600 -0.028 0.000 1.035 224 K CA 0.041 56.304 56.287 -0.040 0.000 0.973 224 K CB 0.544 33.015 32.500 -0.047 0.000 0.957 224 K HN 0.614 nan 8.250 nan 0.000 0.474 225 R N 2.199 122.681 120.500 -0.030 0.000 2.799 225 R HA 0.555 4.895 4.340 -0.000 0.000 0.270 225 R C -2.894 173.391 176.300 -0.025 0.000 1.010 225 R CA -2.329 53.761 56.100 -0.016 0.000 0.916 225 R CB 0.183 30.480 30.300 -0.004 0.000 1.228 225 R HN 0.242 nan 8.270 nan 0.000 0.469 226 P HA 0.117 nan 4.420 nan 0.000 0.266 226 P C -0.567 176.741 177.300 0.013 0.000 1.195 226 P CA 0.216 63.285 63.100 -0.051 0.000 0.768 226 P CB 0.423 32.029 31.700 -0.157 0.000 0.838 227 I N 2.528 123.132 120.570 0.056 0.000 2.404 227 I HA 0.253 4.423 4.170 -0.000 0.000 0.293 227 I C 0.202 176.438 176.117 0.199 0.000 0.992 227 I CA -0.606 60.757 61.300 0.106 0.000 1.149 227 I CB 1.230 39.270 38.000 0.067 0.000 1.315 227 I HN 0.411 nan 8.210 nan 0.000 0.446 228 H N 6.471 125.637 119.070 0.161 0.000 2.595 228 H HA 0.413 4.969 4.556 -0.000 0.000 0.313 228 H C -1.185 174.236 175.328 0.155 0.000 1.023 228 H CA -0.712 55.469 56.048 0.222 0.000 1.218 228 H CB 1.186 31.113 29.762 0.275 0.000 1.403 228 H HN 0.402 nan 8.280 nan 0.000 0.477 229 L N 4.858 125.998 121.223 -0.139 0.000 2.268 229 L HA 0.342 4.682 4.340 -0.000 0.000 0.289 229 L C -0.471 176.356 176.870 -0.073 0.000 1.064 229 L CA 0.103 54.925 54.840 -0.031 0.000 0.824 229 L CB 0.866 42.918 42.059 -0.012 0.000 1.202 229 L HN 0.551 nan 8.230 nan 0.000 0.433 230 S N 5.419 121.133 115.700 0.023 0.000 2.404 230 S HA 0.422 4.892 4.470 -0.000 0.000 0.309 230 S C -0.806 173.659 174.600 -0.224 0.000 1.076 230 S CA -0.409 57.734 58.200 -0.095 0.000 1.095 230 S CB -0.200 62.822 63.200 -0.297 0.000 0.972 230 S HN 0.432 nan 8.310 nan 0.000 0.484 231 F N 4.836 124.633 119.950 -0.256 0.000 2.332 231 F HA 0.342 4.869 4.527 -0.000 0.000 0.368 231 F C 0.076 175.702 175.800 -0.291 0.000 1.110 231 F CA -1.518 56.346 58.000 -0.225 0.000 1.087 231 F CB 0.829 39.744 39.000 -0.141 0.000 1.235 231 F HN 0.453 nan 8.300 nan 0.000 0.470 232 D N 4.989 125.334 120.400 -0.092 0.000 2.336 232 D HA 0.036 4.676 4.640 -0.000 0.000 0.249 232 D C 1.221 177.659 176.300 0.231 0.000 1.213 232 D CA 0.243 54.205 54.000 -0.064 0.000 0.870 232 D CB 1.510 42.314 40.800 0.007 0.000 1.076 232 D HN 0.433 nan 8.370 nan 0.000 0.483 233 V N 3.768 123.811 119.914 0.216 0.000 2.527 233 V HA -0.293 3.827 4.120 -0.000 0.000 0.255 233 V C 1.496 177.725 176.094 0.225 0.000 1.081 233 V CA 2.321 64.757 62.300 0.227 0.000 1.092 233 V CB -0.467 31.418 31.823 0.104 0.000 0.673 233 V HN 0.671 nan 8.190 nan 0.000 0.470 234 D N -0.640 119.880 120.400 0.200 0.000 2.332 234 D HA 0.057 4.697 4.640 -0.000 0.000 0.244 234 D C 1.687 178.083 176.300 0.160 0.000 1.136 234 D CA 0.875 54.993 54.000 0.197 0.000 0.884 234 D CB -0.248 40.703 40.800 0.252 0.000 0.906 234 D HN 0.343 nan 8.370 nan 0.000 0.520 235 G N -0.114 108.787 108.800 0.169 0.000 2.539 235 G HA2 0.113 4.073 3.960 -0.000 0.000 0.215 235 G HA3 0.113 4.073 3.960 -0.000 0.000 0.215 235 G C 0.744 175.725 174.900 0.136 0.000 1.141 235 G CA -0.179 44.980 45.100 0.097 0.000 0.806 235 G HN 0.275 nan 8.290 nan 0.000 0.533 236 L N 0.573 121.926 121.223 0.217 0.000 2.456 236 L HA 0.277 4.617 4.340 -0.000 0.000 0.257 236 L C 0.270 177.297 176.870 0.262 0.000 1.162 236 L CA -0.893 54.095 54.840 0.246 0.000 0.808 236 L CB 0.768 42.994 42.059 0.278 0.000 1.136 236 L HN 0.063 nan 8.230 nan 0.000 0.466 237 D N 1.309 121.921 120.400 0.353 0.000 2.399 237 D HA 0.033 4.673 4.640 -0.000 0.000 0.241 237 D C -1.800 174.599 176.300 0.165 0.000 1.133 237 D CA -1.279 52.864 54.000 0.239 0.000 0.890 237 D CB 1.876 42.813 40.800 0.229 0.000 1.201 237 D HN 0.219 nan 8.370 nan 0.000 0.432 238 P HA -0.136 nan 4.420 nan 0.000 0.218 238 P C 1.290 178.560 177.300 -0.049 0.000 1.146 238 P CA 0.560 63.678 63.100 0.031 0.000 0.813 238 P CB 0.280 31.991 31.700 0.018 0.000 0.778 239 V N -2.353 117.439 119.914 -0.203 0.000 3.305 239 V HA -0.133 3.987 4.120 -0.000 0.000 0.269 239 V C 1.346 177.136 176.094 -0.506 0.000 1.157 239 V CA 1.566 63.623 62.300 -0.406 0.000 1.157 239 V CB -1.114 30.336 31.823 -0.621 0.000 0.772 239 V HN 0.060 nan 8.190 nan 0.000 0.498 240 F N -0.365 119.621 119.950 0.061 0.000 2.619 240 F HA 0.159 4.686 4.527 -0.000 0.000 0.281 240 F C 1.491 177.339 175.800 0.079 0.000 1.065 240 F CA 0.722 58.770 58.000 0.080 0.000 1.304 240 F CB 0.050 39.135 39.000 0.142 0.000 1.059 240 F HN 0.141 nan 8.300 nan 0.000 0.648 241 T N -1.629 113.073 114.554 0.246 0.000 3.585 241 T HA 0.262 4.612 4.350 -0.000 0.000 0.252 241 T C -2.035 172.733 174.700 0.114 0.000 1.382 241 T CA -1.520 60.680 62.100 0.167 0.000 1.584 241 T CB 0.744 69.720 68.868 0.179 0.000 0.892 241 T HN -0.121 nan 8.240 nan 0.000 0.671 242 P HA 0.020 nan 4.420 nan 0.000 0.220 242 P C 0.864 178.197 177.300 0.055 0.000 1.148 242 P CA 0.542 63.672 63.100 0.051 0.000 0.803 242 P CB -0.087 31.626 31.700 0.022 0.000 0.782 243 A N 0.852 123.706 122.820 0.056 0.000 3.048 243 A HA 0.353 4.673 4.320 -0.000 0.000 0.264 243 A C 0.177 177.798 177.584 0.062 0.000 1.796 243 A CA 0.184 52.251 52.037 0.050 0.000 1.445 243 A CB -1.354 17.672 19.000 0.042 0.000 1.074 243 A HN 0.267 nan 8.150 nan 0.000 0.621 244 T N -2.605 111.993 114.554 0.073 0.000 2.900 244 T HA 0.536 4.886 4.350 -0.000 0.000 0.303 244 T C 1.229 175.983 174.700 0.089 0.000 1.142 244 T CA -0.078 62.076 62.100 0.090 0.000 1.007 244 T CB 1.570 70.510 68.868 0.121 0.000 1.156 244 T HN 0.351 nan 8.240 nan 0.000 0.490 245 G N 0.870 109.726 108.800 0.093 0.000 2.432 245 G HA2 0.066 4.026 3.960 -0.000 0.000 0.219 245 G HA3 0.066 4.026 3.960 -0.000 0.000 0.219 245 G C 0.829 175.790 174.900 0.103 0.000 1.135 245 G CA 1.104 46.253 45.100 0.082 0.000 0.767 245 G HN 1.115 nan 8.290 nan 0.000 0.550 246 T N -0.347 114.295 114.554 0.145 0.000 3.401 246 T HA 0.545 4.895 4.350 -0.000 0.000 0.341 246 T C -2.828 172.009 174.700 0.227 0.000 1.674 246 T CA -1.806 60.394 62.100 0.166 0.000 1.600 246 T CB 2.267 71.200 68.868 0.109 0.000 0.974 246 T HN 0.035 nan 8.240 nan 0.000 0.672 247 P HA 0.453 nan 4.420 nan 0.000 0.275 247 P C -0.773 176.596 177.300 0.116 0.000 1.227 247 P CA -0.406 62.773 63.100 0.132 0.000 0.781 247 P CB 1.625 33.380 31.700 0.091 0.000 0.906 248 V N 3.588 123.554 119.914 0.087 0.000 2.569 248 V HA 0.154 4.274 4.120 -0.000 0.000 0.301 248 V C 0.718 176.832 176.094 0.034 0.000 1.044 248 V CA -0.922 61.408 62.300 0.051 0.000 0.874 248 V CB 1.927 33.754 31.823 0.008 0.000 1.002 248 V HN 0.528 nan 8.190 nan 0.000 0.424 249 V N 2.006 121.936 119.914 0.027 0.000 3.237 249 V HA 0.728 4.848 4.120 -0.000 0.000 0.305 249 V C 1.216 177.324 176.094 0.024 0.000 1.096 249 V CA 0.598 62.911 62.300 0.023 0.000 1.130 249 V CB 0.468 32.298 31.823 0.012 0.000 1.048 249 V HN 1.998 nan 8.190 nan 0.000 0.484 250 G N 1.213 110.033 108.800 0.032 0.000 2.225 250 G HA2 0.013 3.973 3.960 -0.000 0.000 0.264 250 G HA3 0.013 3.973 3.960 -0.000 0.000 0.264 250 G C 0.390 175.322 174.900 0.053 0.000 1.060 250 G CA 0.256 45.380 45.100 0.040 0.000 0.833 250 G HN 1.806 nan 8.290 nan 0.000 0.498 251 G N -1.307 107.541 108.800 0.081 0.000 2.568 251 G HA2 0.701 4.661 3.960 -0.000 0.000 0.293 251 G HA3 0.701 4.661 3.960 -0.000 0.000 0.293 251 G C 0.518 175.495 174.900 0.129 0.000 1.347 251 G CA -1.137 44.019 45.100 0.094 0.000 1.039 251 G HN 0.668 nan 8.290 nan 0.000 0.523 252 L N 0.656 121.949 121.223 0.118 0.000 2.483 252 L HA 0.208 4.548 4.340 -0.000 0.000 0.276 252 L C 1.293 178.245 176.870 0.137 0.000 1.213 252 L CA -0.314 54.586 54.840 0.101 0.000 0.843 252 L CB 0.761 42.864 42.059 0.073 0.000 1.107 252 L HN 0.626 nan 8.230 nan 0.000 0.487 253 S N 1.036 116.768 115.700 0.053 0.000 2.652 253 S HA 0.098 4.568 4.470 -0.000 0.000 0.270 253 S C 0.791 175.122 174.600 -0.448 0.000 1.243 253 S CA -0.570 57.562 58.200 -0.113 0.000 0.999 253 S CB 0.678 63.873 63.200 -0.009 0.000 0.973 253 S HN 0.569 nan 8.310 nan 0.000 0.544 254 Y N 1.837 121.372 120.300 -1.275 0.000 2.114 254 Y HA -0.211 4.338 4.550 -0.000 0.000 0.282 254 Y C 2.545 178.238 175.900 -0.344 0.000 1.165 254 Y CA 2.096 59.705 58.100 -0.817 0.000 1.148 254 Y CB -0.333 37.627 38.460 -0.834 0.000 0.972 254 Y HN 0.716 nan 8.280 nan 0.000 0.504 255 R N 0.133 120.522 120.500 -0.185 0.000 2.083 255 R HA -0.183 4.157 4.340 -0.000 0.000 0.237 255 R C 2.237 178.477 176.300 -0.100 0.000 1.137 255 R CA 2.028 58.064 56.100 -0.106 0.000 0.951 255 R CB -0.359 29.926 30.300 -0.024 0.000 0.851 255 R HN 0.498 nan 8.270 nan 0.000 0.434 256 E N -0.604 119.543 120.200 -0.088 0.000 2.153 256 E HA -0.136 4.214 4.350 -0.000 0.000 0.194 256 E C 2.052 178.659 176.600 0.011 0.000 0.988 256 E CA 1.046 57.429 56.400 -0.028 0.000 0.811 256 E CB -0.149 29.534 29.700 -0.029 0.000 0.746 256 E HN 0.515 nan 8.360 nan 0.000 0.466 257 G N 1.274 110.041 108.800 -0.055 0.000 2.402 257 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.216 257 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.216 257 G C 1.569 176.440 174.900 -0.049 0.000 1.162 257 G CA 0.347 45.460 45.100 0.022 0.000 0.777 257 G HN 0.088 nan 8.290 nan 0.000 0.539 258 L N -1.065 120.032 121.223 -0.210 0.000 2.141 258 L HA -0.012 4.328 4.340 -0.000 0.000 0.209 258 L C 2.543 179.385 176.870 -0.046 0.000 1.094 258 L CA 0.752 55.473 54.840 -0.198 0.000 0.763 258 L CB -0.390 41.488 42.059 -0.302 0.000 0.908 258 L HN 0.250 nan 8.230 nan 0.000 0.437 259 Y N 0.981 121.216 120.300 -0.107 0.000 2.114 259 Y HA -0.260 4.290 4.550 0.001 0.000 0.284 259 Y C 2.424 178.304 175.900 -0.034 0.000 1.143 259 Y CA 1.477 59.541 58.100 -0.061 0.000 1.135 259 Y CB -0.158 38.264 38.460 -0.063 0.000 0.980 259 Y HN -0.021 nan 8.280 nan 0.000 0.499 260 I N -0.281 120.326 120.570 0.060 0.000 2.087 260 I HA -0.439 3.731 4.170 -0.000 0.000 0.240 260 I C 2.489 178.593 176.117 -0.022 0.000 1.054 260 I CA 2.342 63.638 61.300 -0.005 0.000 1.311 260 I CB -1.076 36.957 38.000 0.055 0.000 1.024 260 I HN 0.386 nan 8.210 nan 0.000 0.402 261 T N -1.627 112.930 114.554 0.005 0.000 2.788 261 T HA -0.197 4.153 4.350 -0.000 0.000 0.268 261 T C 1.627 176.292 174.700 -0.058 0.000 1.044 261 T CA 1.438 63.518 62.100 -0.033 0.000 1.139 261 T CB -0.556 68.254 68.868 -0.096 0.000 0.867 261 T HN 0.428 nan 8.240 nan 0.000 0.454 262 E N 0.758 120.898 120.200 -0.100 0.000 2.110 262 E HA -0.128 4.222 4.350 -0.000 0.000 0.193 262 E C 2.539 179.100 176.600 -0.065 0.000 0.988 262 E CA 1.074 57.423 56.400 -0.086 0.000 0.804 262 E CB -0.046 29.577 29.700 -0.129 0.000 0.745 262 E HN 0.501 nan 8.360 nan 0.000 0.458 263 E N 0.579 120.674 120.200 -0.176 0.000 2.107 263 E HA -0.111 4.239 4.350 -0.000 0.000 0.191 263 E C 2.133 178.820 176.600 0.146 0.000 0.982 263 E CA 0.626 56.993 56.400 -0.055 0.000 0.809 263 E CB -0.077 29.546 29.700 -0.129 0.000 0.756 263 E HN 0.353 nan 8.360 nan 0.000 0.459 264 I N 0.446 121.115 120.570 0.165 0.000 2.315 264 I HA -0.275 3.895 4.170 -0.000 0.000 0.248 264 I C 2.434 178.550 176.117 -0.002 0.000 1.117 264 I CA 0.904 62.287 61.300 0.139 0.000 1.404 264 I CB -0.292 37.779 38.000 0.118 0.000 1.071 264 I HN 0.083 nan 8.210 nan 0.000 0.419 265 Y N 2.304 122.542 120.300 -0.104 0.000 2.114 265 Y HA -0.266 4.284 4.550 -0.000 0.000 0.284 265 Y C 2.407 178.262 175.900 -0.075 0.000 1.143 265 Y CA 1.598 59.631 58.100 -0.111 0.000 1.135 265 Y CB -0.397 38.000 38.460 -0.105 0.000 0.980 265 Y HN -0.077 nan 8.280 nan 0.000 0.499 266 K N -0.427 119.859 120.400 -0.190 0.000 2.228 266 K HA -0.207 4.113 4.320 -0.000 0.000 0.205 266 K C 1.994 178.411 176.600 -0.305 0.000 1.045 266 K CA 1.901 58.025 56.287 -0.271 0.000 0.931 266 K CB -0.475 31.977 32.500 -0.080 0.000 0.727 266 K HN 0.635 nan 8.250 nan 0.000 0.458 267 T N -2.799 111.568 114.554 -0.312 0.000 3.035 267 T HA 0.007 4.357 4.350 -0.000 0.000 0.268 267 T C 1.601 176.131 174.700 -0.282 0.000 1.109 267 T CA 0.892 62.778 62.100 -0.357 0.000 1.119 267 T CB -0.221 68.340 68.868 -0.512 0.000 0.900 267 T HN 0.381 nan 8.240 nan 0.000 0.503 268 G N 1.275 109.896 108.800 -0.299 0.000 2.196 268 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.268 268 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.268 268 G C 0.658 175.479 174.900 -0.132 0.000 0.975 268 G CA 0.661 45.625 45.100 -0.227 0.000 0.648 268 G HN 0.610 nan 8.290 nan 0.000 0.538 269 L N -0.373 120.765 121.223 -0.142 0.000 2.640 269 L HA 0.405 4.745 4.340 -0.000 0.000 0.230 269 L C 1.262 178.100 176.870 -0.052 0.000 1.123 269 L CA -0.646 54.138 54.840 -0.094 0.000 0.900 269 L CB 0.138 42.126 42.059 -0.118 0.000 1.146 269 L HN 0.258 nan 8.230 nan 0.000 0.484 270 L N -0.047 121.145 121.223 -0.051 0.000 2.584 270 L HA -0.073 4.267 4.340 -0.000 0.000 0.272 270 L C 1.074 177.950 176.870 0.009 0.000 1.195 270 L CA 0.937 55.755 54.840 -0.037 0.000 0.920 270 L CB 0.986 42.979 42.059 -0.110 0.000 1.173 270 L HN -0.010 nan 8.230 nan 0.000 0.489 271 S N 2.474 118.187 115.700 0.022 0.000 2.593 271 S HA 0.484 4.954 4.470 -0.000 0.000 0.235 271 S C 0.335 174.860 174.600 -0.124 0.000 1.059 271 S CA 0.276 58.477 58.200 0.002 0.000 0.953 271 S CB 0.121 63.349 63.200 0.047 0.000 0.897 271 S HN 0.923 nan 8.310 nan 0.000 0.507 272 G N 1.086 109.827 108.800 -0.099 0.000 2.719 272 G HA2 0.639 4.599 3.960 -0.000 0.000 0.298 272 G HA3 0.639 4.599 3.960 -0.000 0.000 0.298 272 G C -2.043 172.617 174.900 -0.399 0.000 1.411 272 G CA -0.429 44.515 45.100 -0.260 0.000 0.991 272 G HN 0.307 nan 8.290 nan 0.000 0.509 273 L N 1.015 122.071 121.223 -0.279 0.000 2.393 273 L HA 0.660 5.000 4.340 -0.000 0.000 0.260 273 L C -1.503 175.301 176.870 -0.111 0.000 1.002 273 L CA -0.968 53.745 54.840 -0.211 0.000 0.818 273 L CB 2.731 44.759 42.059 -0.051 0.000 1.369 273 L HN 0.441 nan 8.230 nan 0.000 0.412 274 D N 4.247 124.610 120.400 -0.062 0.000 2.964 274 D HA 0.408 5.048 4.640 -0.000 0.000 0.234 274 D C -0.791 175.504 176.300 -0.007 0.000 1.223 274 D CA -0.215 53.789 54.000 0.008 0.000 0.889 274 D CB 3.020 43.858 40.800 0.063 0.000 1.609 274 D HN 0.183 nan 8.370 nan 0.000 0.523 275 I N 3.161 123.722 120.570 -0.015 0.000 2.555 275 I HA 0.208 4.378 4.170 -0.000 0.000 0.275 275 I C -0.080 176.016 176.117 -0.035 0.000 1.082 275 I CA -0.337 60.940 61.300 -0.039 0.000 1.167 275 I CB 0.331 38.299 38.000 -0.052 0.000 1.312 275 I HN 0.180 nan 8.210 nan 0.000 0.493 276 M N 3.599 123.146 119.600 -0.088 0.000 2.613 276 M HA 0.451 4.931 4.480 -0.000 0.000 0.301 276 M C 0.955 177.229 176.300 -0.043 0.000 1.205 276 M CA -0.256 54.986 55.300 -0.096 0.000 0.950 276 M CB 0.761 33.197 32.600 -0.273 0.000 1.585 276 M HN 0.256 nan 8.290 nan 0.000 0.490 277 E N -1.286 118.925 120.200 0.019 0.000 3.496 277 E HA -0.125 4.225 4.350 -0.000 0.000 0.300 277 E C -0.759 175.881 176.600 0.067 0.000 0.877 277 E CA 0.340 56.783 56.400 0.072 0.000 1.050 277 E CB -2.195 27.566 29.700 0.101 0.000 1.532 277 E HN 0.524 nan 8.360 nan 0.000 0.447 278 V N 2.256 122.200 119.914 0.049 0.000 2.446 278 V HA 0.093 4.213 4.120 -0.000 0.000 0.276 278 V C 0.827 176.948 176.094 0.045 0.000 1.030 278 V CA 0.082 62.409 62.300 0.045 0.000 1.033 278 V CB 0.907 32.749 31.823 0.031 0.000 0.993 278 V HN 0.135 nan 8.190 nan 0.000 0.477 279 N N 7.569 126.296 118.700 0.045 0.000 2.706 279 N HA 0.348 5.088 4.740 -0.000 0.000 0.240 279 N C -1.953 173.574 175.510 0.029 0.000 1.039 279 N CA -2.050 51.021 53.050 0.035 0.000 0.888 279 N CB 2.136 40.643 38.487 0.033 0.000 1.128 279 N HN 0.207 nan 8.380 nan 0.000 0.512 280 P HA -0.108 nan 4.420 nan 0.000 0.220 280 P C 0.999 178.309 177.300 0.017 0.000 1.144 280 P CA 1.427 64.540 63.100 0.021 0.000 0.800 280 P CB 0.195 31.906 31.700 0.019 0.000 0.772 281 T N -4.682 109.881 114.554 0.014 0.000 3.100 281 T HA 0.108 4.458 4.350 -0.000 0.000 0.253 281 T C 1.392 176.099 174.700 0.011 0.000 1.118 281 T CA 0.277 62.383 62.100 0.010 0.000 1.058 281 T CB -0.763 68.109 68.868 0.006 0.000 0.953 281 T HN 0.075 nan 8.240 nan 0.000 0.515 282 L N 1.192 122.425 121.223 0.017 0.000 2.592 282 L HA 0.354 4.694 4.340 -0.000 0.000 0.227 282 L C 1.455 178.337 176.870 0.020 0.000 1.127 282 L CA -0.433 54.418 54.840 0.019 0.000 0.884 282 L CB -0.332 41.743 42.059 0.026 0.000 1.065 282 L HN 0.368 nan 8.230 nan 0.000 0.457 283 G N -0.044 108.767 108.800 0.018 0.000 2.364 283 G HA2 0.096 4.056 3.960 -0.000 0.000 0.267 283 G HA3 0.096 4.056 3.960 -0.000 0.000 0.267 283 G C 0.657 175.564 174.900 0.011 0.000 1.233 283 G CA -0.329 44.781 45.100 0.016 0.000 0.885 283 G HN 0.151 nan 8.290 nan 0.000 0.490 284 K N 0.249 120.654 120.400 0.008 0.000 2.147 284 K HA -0.037 4.283 4.320 -0.000 0.000 0.205 284 K C 1.395 177.997 176.600 0.002 0.000 1.049 284 K CA 1.484 57.773 56.287 0.005 0.000 0.936 284 K CB 0.044 32.545 32.500 0.002 0.000 0.722 284 K HN 0.675 nan 8.250 nan 0.000 0.446 285 T N -3.770 110.785 114.554 0.002 0.000 2.909 285 T HA 0.265 4.615 4.350 -0.000 0.000 0.299 285 T C -2.554 172.147 174.700 0.003 0.000 1.073 285 T CA -2.178 59.922 62.100 0.001 0.000 0.999 285 T CB 2.052 70.919 68.868 -0.003 0.000 1.098 285 T HN -0.308 nan 8.240 nan 0.000 0.477 286 P HA -0.228 nan 4.420 nan 0.000 0.218 286 P C 1.434 178.736 177.300 0.004 0.000 1.152 286 P CA 1.807 64.909 63.100 0.004 0.000 0.857 286 P CB 0.126 31.827 31.700 0.002 0.000 0.787 287 E N 0.518 120.719 120.200 0.001 0.000 2.110 287 E HA -0.227 4.123 4.350 -0.000 0.000 0.193 287 E C 1.762 178.364 176.600 0.004 0.000 0.988 287 E CA 1.589 57.989 56.400 0.000 0.000 0.804 287 E CB -1.256 28.441 29.700 -0.005 0.000 0.745 287 E HN 0.275 nan 8.360 nan 0.000 0.458 288 E N 0.218 120.420 120.200 0.004 0.000 2.160 288 E HA -0.139 4.211 4.350 -0.000 0.000 0.195 288 E C 2.174 178.785 176.600 0.019 0.000 0.991 288 E CA 1.488 57.893 56.400 0.009 0.000 0.810 288 E CB 0.001 29.705 29.700 0.007 0.000 0.742 288 E HN 0.251 nan 8.360 nan 0.000 0.466 289 V N 0.927 120.851 119.914 0.017 0.000 2.453 289 V HA -0.165 3.955 4.120 -0.000 0.000 0.247 289 V C 2.275 178.382 176.094 0.022 0.000 1.048 289 V CA 1.775 64.088 62.300 0.021 0.000 1.049 289 V CB -0.421 31.411 31.823 0.016 0.000 0.672 289 V HN 0.269 nan 8.190 nan 0.000 0.457 290 T N -0.612 113.952 114.554 0.016 0.000 2.821 290 T HA -0.165 4.185 4.350 -0.000 0.000 0.267 290 T C 2.065 176.778 174.700 0.021 0.000 1.046 290 T CA 1.339 63.448 62.100 0.015 0.000 1.139 290 T CB -0.170 68.703 68.868 0.008 0.000 0.871 290 T HN 0.326 nan 8.240 nan 0.000 0.454 291 R N 0.503 121.017 120.500 0.024 0.000 2.082 291 R HA -0.120 4.220 4.340 -0.000 0.000 0.234 291 R C 2.546 178.885 176.300 0.066 0.000 1.136 291 R CA 1.898 58.021 56.100 0.038 0.000 0.935 291 R CB -0.588 29.734 30.300 0.036 0.000 0.842 291 R HN 0.289 nan 8.270 nan 0.000 0.430 292 T N 0.387 114.979 114.554 0.064 0.000 2.746 292 T HA -0.110 4.240 4.350 -0.000 0.000 0.267 292 T C 1.842 176.574 174.700 0.054 0.000 1.039 292 T CA 1.425 63.569 62.100 0.074 0.000 1.142 292 T CB -0.143 68.763 68.868 0.064 0.000 0.866 292 T HN 0.034 nan 8.240 nan 0.000 0.444 293 V N 2.273 122.209 119.914 0.038 0.000 2.307 293 V HA -0.153 3.967 4.120 -0.000 0.000 0.245 293 V C 2.459 178.567 176.094 0.024 0.000 1.045 293 V CA 1.478 63.792 62.300 0.024 0.000 1.024 293 V CB -0.624 31.210 31.823 0.019 0.000 0.651 293 V HN 0.407 nan 8.190 nan 0.000 0.449 294 N N 0.189 118.910 118.700 0.034 0.000 2.104 294 N HA -0.178 4.562 4.740 -0.000 0.000 0.190 294 N C 2.056 177.610 175.510 0.074 0.000 1.024 294 N CA 2.107 55.182 53.050 0.042 0.000 0.853 294 N CB -0.680 37.828 38.487 0.035 0.000 1.008 294 N HN 0.578 nan 8.380 nan 0.000 0.424 295 T N -0.706 113.915 114.554 0.112 0.000 2.951 295 T HA 0.126 4.476 4.350 -0.000 0.000 0.268 295 T C 1.787 176.490 174.700 0.004 0.000 1.073 295 T CA 1.150 63.361 62.100 0.185 0.000 1.134 295 T CB -0.137 68.926 68.868 0.325 0.000 0.884 295 T HN 0.195 nan 8.240 nan 0.000 0.479 296 A N 0.659 123.461 122.820 -0.030 0.000 1.897 296 A HA 0.131 4.451 4.320 -0.000 0.000 0.215 296 A C 2.569 180.088 177.584 -0.109 0.000 1.181 296 A CA 1.467 53.433 52.037 -0.119 0.000 0.620 296 A CB -0.963 17.992 19.000 -0.075 0.000 0.821 296 A HN 0.419 nan 8.150 nan 0.000 0.443 297 V N 0.027 119.913 119.914 -0.047 0.000 2.295 297 V HA -0.275 3.845 4.120 -0.000 0.000 0.246 297 V C 3.075 179.143 176.094 -0.043 0.000 1.049 297 V CA 2.017 64.296 62.300 -0.034 0.000 1.024 297 V CB -1.195 30.623 31.823 -0.009 0.000 0.648 297 V HN 0.615 nan 8.190 nan 0.000 0.447 298 A N -0.276 122.528 122.820 -0.027 0.000 1.877 298 A HA -0.185 4.135 4.320 -0.000 0.000 0.216 298 A C 2.210 179.719 177.584 -0.125 0.000 1.186 298 A CA 1.952 53.968 52.037 -0.034 0.000 0.620 298 A CB -0.600 18.433 19.000 0.055 0.000 0.822 298 A HN 0.499 nan 8.150 nan 0.000 0.443 299 L N -0.673 120.426 121.223 -0.207 0.000 2.012 299 L HA -0.212 4.128 4.340 -0.000 0.000 0.210 299 L C 2.833 179.562 176.870 -0.234 0.000 1.073 299 L CA 1.930 56.587 54.840 -0.305 0.000 0.748 299 L CB -1.077 40.663 42.059 -0.531 0.000 0.891 299 L HN 0.371 nan 8.230 nan 0.000 0.431 300 T N 0.198 114.650 114.554 -0.171 0.000 2.746 300 T HA -0.168 4.182 4.350 -0.000 0.000 0.267 300 T C 1.963 176.684 174.700 0.036 0.000 1.039 300 T CA 1.221 63.286 62.100 -0.058 0.000 1.142 300 T CB -0.265 68.606 68.868 0.006 0.000 0.866 300 T HN 0.202 nan 8.240 nan 0.000 0.444 301 L N 0.797 122.019 121.223 -0.002 0.000 2.131 301 L HA -0.078 4.262 4.340 -0.000 0.000 0.210 301 L C 2.852 179.681 176.870 -0.068 0.000 1.092 301 L CA 0.915 55.762 54.840 0.012 0.000 0.759 301 L CB -0.546 41.501 42.059 -0.021 0.000 0.903 301 L HN 0.284 nan 8.230 nan 0.000 0.435 302 S N -0.956 114.665 115.700 -0.132 0.000 2.402 302 S HA -0.188 4.282 4.470 -0.000 0.000 0.229 302 S C 2.083 176.530 174.600 -0.254 0.000 1.021 302 S CA 1.180 59.268 58.200 -0.188 0.000 0.974 302 S CB -0.250 62.844 63.200 -0.176 0.000 0.800 302 S HN 0.517 nan 8.310 nan 0.000 0.484 303 C N 0.543 119.656 119.300 -0.311 0.000 2.432 303 C HA 0.136 4.596 4.460 -0.000 0.000 0.282 303 C C 1.162 175.735 174.990 -0.694 0.000 1.388 303 C CA 0.239 58.949 59.018 -0.514 0.000 1.777 303 C CB -1.584 25.697 27.740 -0.765 0.000 1.882 303 C HN 0.634 nan 8.230 nan 0.000 0.520 304 F N -0.000 119.806 119.950 -0.239 0.000 2.850 304 F HA 0.457 4.984 4.527 0.000 0.000 0.306 304 F C 1.436 176.971 175.800 -0.442 0.000 1.162 304 F CA 0.565 58.375 58.000 -0.316 0.000 1.327 304 F CB -0.142 38.548 39.000 -0.517 0.000 0.953 304 F HN 0.252 nan 8.300 nan 0.000 0.507 305 G N -0.581 107.570 108.800 -1.082 0.000 2.491 305 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.203 305 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.203 305 G C 0.438 175.004 174.900 -0.556 0.000 1.052 305 G CA -0.346 44.036 45.100 -1.195 0.000 0.675 305 G HN 0.150 nan 8.290 nan 0.000 0.504 306 T N 3.503 117.879 114.554 -0.298 0.000 2.792 306 T HA 0.394 4.744 4.350 -0.000 0.000 0.286 306 T C 0.314 174.924 174.700 -0.149 0.000 0.970 306 T CA 0.812 62.816 62.100 -0.161 0.000 1.187 306 T CB 0.600 69.410 68.868 -0.095 0.000 0.915 306 T HN 0.434 nan 8.240 nan 0.000 0.529 307 K N 2.627 122.971 120.400 -0.093 0.000 2.118 307 K HA 0.367 4.687 4.320 -0.000 0.000 0.254 307 K C 1.187 177.777 176.600 -0.017 0.000 0.961 307 K CA -0.948 55.309 56.287 -0.049 0.000 0.876 307 K CB 1.530 34.023 32.500 -0.012 0.000 1.077 307 K HN 0.393 nan 8.250 nan 0.000 0.440 308 R N 1.175 121.676 120.500 0.001 0.000 2.189 308 R HA -0.129 4.211 4.340 -0.000 0.000 0.218 308 R C 1.567 177.882 176.300 0.024 0.000 1.074 308 R CA 1.320 57.432 56.100 0.019 0.000 0.991 308 R CB 0.091 30.412 30.300 0.035 0.000 0.883 308 R HN 0.706 nan 8.270 nan 0.000 0.457 309 E N -0.238 119.978 120.200 0.027 0.000 2.285 309 E HA 0.076 4.426 4.350 -0.000 0.000 0.194 309 E C 0.602 177.216 176.600 0.024 0.000 0.997 309 E CA 0.549 56.967 56.400 0.029 0.000 0.845 309 E CB 0.320 30.044 29.700 0.039 0.000 0.782 309 E HN 0.180 nan 8.360 nan 0.000 0.491 310 G N -0.169 108.643 108.800 0.020 0.000 2.362 310 G HA2 0.044 4.004 3.960 -0.000 0.000 0.656 310 G HA3 0.044 4.004 3.960 -0.000 0.000 0.656 310 G C -1.774 173.143 174.900 0.030 0.000 1.376 310 G CA -0.641 44.470 45.100 0.018 0.000 0.971 310 G HN 0.163 nan 8.290 nan 0.000 0.636 311 N N 0.334 119.051 118.700 0.029 0.000 2.336 311 N HA 0.666 5.406 4.740 -0.000 0.000 0.290 311 N C -0.683 174.868 175.510 0.069 0.000 1.058 311 N CA -0.941 52.127 53.050 0.029 0.000 0.865 311 N CB 1.734 40.220 38.487 -0.003 0.000 1.581 311 N HN 0.851 nan 8.380 nan 0.000 0.480 312 H N -0.607 118.474 119.070 0.019 0.000 2.851 312 H HA 0.484 5.039 4.556 -0.000 0.000 0.372 312 H C -1.196 174.233 175.328 0.168 0.000 1.158 312 H CA -0.832 55.259 56.048 0.071 0.000 1.159 312 H CB 1.451 31.213 29.762 -0.001 0.000 1.757 312 H HN 0.278 nan 8.280 nan 0.000 0.546 313 K N 2.936 123.506 120.400 0.283 0.000 2.339 313 K HA 0.248 4.568 4.320 -0.000 0.000 0.286 313 K C -2.389 174.280 176.600 0.115 0.000 1.050 313 K CA -1.516 54.841 56.287 0.116 0.000 0.956 313 K CB 0.642 33.215 32.500 0.121 0.000 0.990 313 K HN 0.402 nan 8.250 nan 0.000 0.475 314 P HA -0.074 nan 4.420 nan 0.000 0.268 314 P C -0.809 176.522 177.300 0.052 0.000 1.208 314 P CA 0.421 63.540 63.100 0.031 0.000 0.777 314 P CB 0.425 32.117 31.700 -0.014 0.000 0.875 315 E N -2.091 118.149 120.200 0.067 0.000 2.971 315 E HA -0.181 4.169 4.350 -0.000 0.000 0.278 315 E C -0.582 176.017 176.600 -0.002 0.000 1.009 315 E CA 0.762 57.180 56.400 0.030 0.000 0.862 315 E CB -2.204 27.502 29.700 0.009 0.000 1.436 315 E HN 0.426 nan 8.360 nan 0.000 0.434 316 T N 0.757 115.311 114.554 0.000 0.000 2.812 316 T HA 0.319 4.669 4.350 -0.000 0.000 0.282 316 T C -0.735 173.886 174.700 -0.132 0.000 0.990 316 T CA -0.651 61.367 62.100 -0.138 0.000 0.960 316 T CB 1.590 70.274 68.868 -0.308 0.000 0.948 316 T HN 0.084 nan 8.240 nan 0.000 0.438 317 D N 1.495 121.812 120.400 -0.138 0.000 2.467 317 D HA 0.266 4.906 4.640 -0.000 0.000 0.220 317 D C 0.113 176.365 176.300 -0.081 0.000 1.103 317 D CA -0.413 53.556 54.000 -0.051 0.000 0.886 317 D CB 0.335 41.122 40.800 -0.022 0.000 1.025 317 D HN 0.517 nan 8.370 nan 0.000 0.514 318 Y N 2.291 122.589 120.300 -0.004 0.000 2.680 318 Y HA 0.108 4.658 4.550 0.000 0.000 0.303 318 Y C 0.479 176.373 175.900 -0.011 0.000 1.166 318 Y CA 0.275 58.372 58.100 -0.006 0.000 1.344 318 Y CB -0.071 38.381 38.460 -0.014 0.000 1.002 318 Y HN 0.314 nan 8.280 nan 0.000 0.537 319 L N 0.000 121.282 121.223 0.098 0.000 2.949 319 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 319 L CA 0.000 54.874 54.840 0.057 0.000 0.813 319 L CB 0.000 42.085 42.059 0.043 0.000 0.961 319 L HN 0.000 nan 8.230 nan 0.000 0.502