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 2eg6_1_A DATA FIRST_RESID 4 DATA SEQUENCE SQVLKIRRPD DWHLHLRDGD MLKTVVPYTS EIYGRAIVMP NLAPPVTTVE DATA SEQUENCE AAVAYRQRIL DAVPAGHDFT PLMTCYLTDS LDPNELERGF NEGVFTAAXL DATA SEQUENCE YPANATTNSS HGVTSVDAIM PVLERMEKIG MPLLVHGEVT HADIDIFDRE DATA SEQUENCE ARFIESVMEP LRQRLTALKV VFEHITTKDA ADYVRDGNER LAATITPQHL DATA SEQUENCE MFNRNHMLVG GVRPHLYCLP ILKRNIHQQA LRELVASGFN RVFLGTDSAP DATA SEQUENCE HARHRKESSC GCAGCFNAPT ALGSYATVFE EMNALQHFEA FCSVNGPQFY DATA SEQUENCE GLPVNDTFIE LVREEQQVAE SIALTDDTLV PFLAGETVRW SVK 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.569 174.600 -0.052 0.000 1.055 4 S CA 0.000 58.157 58.200 -0.071 0.000 1.107 4 S CB 0.000 63.150 63.200 -0.083 0.000 0.593 5 Q N 2.018 121.774 119.800 -0.074 0.000 2.361 5 Q HA 0.471 4.811 4.340 -0.000 0.000 0.276 5 Q C -0.997 175.062 176.000 0.098 0.000 1.022 5 Q CA -0.048 55.762 55.803 0.011 0.000 0.898 5 Q CB 0.628 29.387 28.738 0.034 0.000 1.246 5 Q HN 0.693 nan 8.270 nan 0.000 0.410 6 V N 5.627 125.636 119.914 0.158 0.000 2.555 6 V HA 0.385 4.505 4.120 -0.000 0.000 0.302 6 V C -0.357 175.869 176.094 0.219 0.000 1.038 6 V CA -0.745 61.673 62.300 0.197 0.000 0.887 6 V CB 1.729 33.614 31.823 0.103 0.000 0.991 6 V HN 0.744 nan 8.190 nan 0.000 0.434 7 L N 4.775 126.141 121.223 0.237 0.000 2.324 7 L HA 0.526 4.866 4.340 -0.000 0.000 0.274 7 L C -0.115 176.821 176.870 0.111 0.000 1.012 7 L CA -0.417 54.484 54.840 0.102 0.000 0.859 7 L CB 1.184 43.166 42.059 -0.129 0.000 1.224 7 L HN 0.628 nan 8.230 nan 0.000 0.429 8 K N 6.084 126.539 120.400 0.092 0.000 2.211 8 K HA 0.616 4.936 4.320 -0.000 0.000 0.275 8 K C -0.845 175.842 176.600 0.144 0.000 1.024 8 K CA -0.477 55.869 56.287 0.098 0.000 0.887 8 K CB 1.013 33.527 32.500 0.023 0.000 1.084 8 K HN 0.606 nan 8.250 nan 0.000 0.463 9 I N 0.043 120.730 120.570 0.195 0.000 2.828 9 I HA 0.501 4.671 4.170 -0.000 0.000 0.302 9 I C -0.581 175.674 176.117 0.229 0.000 1.101 9 I CA -1.461 59.946 61.300 0.179 0.000 1.031 9 I CB 1.925 39.945 38.000 0.034 0.000 1.231 9 I HN 0.460 nan 8.210 nan 0.000 0.427 10 R N 2.390 122.954 120.500 0.106 0.000 2.697 10 R HA 0.105 4.445 4.340 -0.000 0.000 0.265 10 R C 0.174 176.375 176.300 -0.166 0.000 1.009 10 R CA -0.312 55.646 56.100 -0.238 0.000 1.099 10 R CB 0.274 30.408 30.300 -0.278 0.000 0.965 10 R HN 0.587 nan 8.270 nan 0.000 0.428 11 R N 4.002 124.372 120.500 -0.215 0.000 2.504 11 R HA -0.002 4.337 4.340 -0.000 0.000 0.291 11 R C -1.951 174.277 176.300 -0.120 0.000 0.974 11 R CA -0.855 55.157 56.100 -0.148 0.000 1.077 11 R CB 0.347 30.562 30.300 -0.142 0.000 0.926 11 R HN 0.389 nan 8.270 nan 0.000 0.407 12 P HA 0.156 nan 4.420 nan 0.000 0.277 12 P C -1.180 176.176 177.300 0.092 0.000 1.271 12 P CA -0.180 62.903 63.100 -0.028 0.000 0.795 12 P CB 0.982 32.654 31.700 -0.046 0.000 1.101 13 D N -0.660 119.803 120.400 0.106 0.000 2.547 13 D HA 0.256 4.895 4.640 -0.000 0.000 0.231 13 D C -1.127 174.956 176.300 -0.362 0.000 1.099 13 D CA 0.037 53.943 54.000 -0.157 0.000 0.901 13 D CB 1.805 42.253 40.800 -0.587 0.000 1.478 13 D HN 0.303 nan 8.370 nan 0.000 0.471 14 D N 0.420 120.408 120.400 -0.686 0.000 2.453 14 D HA 0.190 4.830 4.640 -0.000 0.000 0.238 14 D C -0.342 175.608 176.300 -0.585 0.000 1.088 14 D CA -0.577 53.050 54.000 -0.622 0.000 0.854 14 D CB 0.386 40.730 40.800 -0.759 0.000 1.076 14 D HN 0.350 nan 8.370 nan 0.000 0.533 15 W N 2.064 123.346 121.300 -0.031 0.000 3.405 15 W HA 0.161 4.821 4.660 -0.000 0.000 0.300 15 W C 0.567 177.161 176.519 0.126 0.000 1.286 15 W CA -0.345 57.019 57.345 0.033 0.000 1.762 15 W CB -0.061 29.520 29.460 0.203 0.000 1.087 15 W HN 0.500 nan 8.180 nan 0.000 0.703 16 H N 0.062 119.167 119.070 0.059 0.000 3.289 16 H HA 0.364 4.920 4.556 -0.000 0.000 0.330 16 H C -1.744 173.567 175.328 -0.029 0.000 1.187 16 H CA -0.866 55.202 56.048 0.034 0.000 1.601 16 H CB 0.443 30.258 29.762 0.088 0.000 1.997 16 H HN -0.114 nan 8.280 nan 0.000 0.489 17 L N 4.607 125.861 121.223 0.051 0.000 2.422 17 L HA 0.456 4.796 4.340 -0.000 0.000 0.264 17 L C -1.491 175.307 176.870 -0.120 0.000 0.984 17 L CA -0.475 54.388 54.840 0.038 0.000 0.819 17 L CB 1.765 43.820 42.059 -0.005 0.000 1.330 17 L HN 0.688 nan 8.230 nan 0.000 0.410 18 H N 6.519 125.715 119.070 0.211 0.000 2.551 18 H HA 0.398 4.954 4.556 -0.000 0.000 0.321 18 H C 0.102 175.532 175.328 0.169 0.000 1.028 18 H CA -0.340 55.826 56.048 0.197 0.000 1.215 18 H CB 2.125 31.995 29.762 0.180 0.000 1.414 18 H HN 0.639 nan 8.280 nan 0.000 0.480 19 L N 2.227 123.612 121.223 0.269 0.000 2.616 19 L HA 0.057 4.397 4.340 -0.000 0.000 0.229 19 L C 0.708 177.716 176.870 0.230 0.000 1.110 19 L CA -0.020 54.953 54.840 0.222 0.000 0.884 19 L CB 0.143 42.304 42.059 0.170 0.000 1.115 19 L HN 0.513 nan 8.230 nan 0.000 0.481 20 R N 0.493 121.146 120.500 0.255 0.000 3.860 20 R HA -0.231 4.109 4.340 -0.000 0.000 0.460 20 R C -0.282 176.150 176.300 0.221 0.000 0.241 20 R CA 1.318 57.520 56.100 0.169 0.000 1.452 20 R CB -1.315 29.023 30.300 0.064 0.000 1.021 20 R HN 0.205 nan 8.270 nan 0.000 0.555 21 D N -1.705 118.774 120.400 0.131 0.000 2.677 21 D HA 0.540 5.180 4.640 -0.000 0.000 0.298 21 D C 0.726 177.083 176.300 0.095 0.000 1.250 21 D CA 1.062 55.150 54.000 0.146 0.000 0.888 21 D CB 1.091 41.918 40.800 0.046 0.000 1.397 21 D HN 0.725 nan 8.370 nan 0.000 0.461 22 G N 0.899 109.754 108.800 0.092 0.000 2.611 22 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.301 22 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.301 22 G C 0.742 175.677 174.900 0.059 0.000 1.233 22 G CA 0.962 46.101 45.100 0.064 0.000 0.993 22 G HN 0.570 nan 8.290 nan 0.000 0.553 23 D N -0.122 120.304 120.400 0.044 0.000 2.144 23 D HA -0.016 4.624 4.640 -0.000 0.000 0.200 23 D C 2.483 178.804 176.300 0.035 0.000 0.978 23 D CA 1.527 55.550 54.000 0.038 0.000 0.833 23 D CB -0.248 40.571 40.800 0.032 0.000 0.961 23 D HN 0.405 nan 8.370 nan 0.000 0.470 24 M N 0.311 119.927 119.600 0.026 0.000 2.117 24 M HA -0.137 4.343 4.480 -0.000 0.000 0.262 24 M C 2.124 178.437 176.300 0.022 0.000 1.065 24 M CA 1.119 56.420 55.300 0.001 0.000 1.114 24 M CB -0.013 32.573 32.600 -0.022 0.000 1.361 24 M HN 0.062 nan 8.290 nan 0.000 0.408 25 L N 0.421 121.680 121.223 0.060 0.000 2.013 25 L HA -0.304 4.036 4.340 -0.000 0.000 0.212 25 L C 2.128 179.042 176.870 0.074 0.000 1.073 25 L CA 1.839 56.733 54.840 0.091 0.000 0.753 25 L CB -0.394 41.749 42.059 0.141 0.000 0.890 25 L HN 0.300 nan 8.230 nan 0.000 0.432 26 K N -0.908 119.529 120.400 0.061 0.000 2.103 26 K HA -0.152 4.168 4.320 -0.000 0.000 0.207 26 K C 1.897 178.533 176.600 0.059 0.000 1.048 26 K CA 1.967 58.284 56.287 0.049 0.000 0.930 26 K CB -0.290 32.234 32.500 0.040 0.000 0.716 26 K HN 0.437 nan 8.250 nan 0.000 0.444 27 T N 0.731 115.326 114.554 0.068 0.000 2.812 27 T HA -0.091 4.259 4.350 -0.000 0.000 0.264 27 T C 2.015 176.843 174.700 0.214 0.000 1.042 27 T CA 1.550 63.716 62.100 0.110 0.000 1.140 27 T CB -0.061 68.846 68.868 0.065 0.000 0.870 27 T HN 0.218 nan 8.240 nan 0.000 0.445 28 V N -0.515 119.501 119.914 0.169 0.000 2.992 28 V HA 0.115 4.234 4.120 -0.000 0.000 0.250 28 V C 2.321 178.604 176.094 0.315 0.000 1.090 28 V CA 0.421 62.908 62.300 0.313 0.000 1.101 28 V CB -0.957 30.933 31.823 0.111 0.000 0.743 28 V HN 0.244 nan 8.190 nan 0.000 0.468 29 V N 1.243 121.244 119.914 0.146 0.000 2.282 29 V HA -0.162 3.958 4.120 -0.000 0.000 0.249 29 V C 0.482 176.570 176.094 -0.010 0.000 1.057 29 V CA 3.171 65.488 62.300 0.028 0.000 1.032 29 V CB -1.812 30.007 31.823 -0.006 0.000 0.645 29 V HN 0.504 nan 8.190 nan 0.000 0.447 30 P HA -0.153 nan 4.420 nan 0.000 0.218 30 P C 1.249 178.490 177.300 -0.098 0.000 1.148 30 P CA 1.435 64.497 63.100 -0.063 0.000 0.822 30 P CB -0.127 31.466 31.700 -0.179 0.000 0.784 31 Y N -1.270 119.090 120.300 0.099 0.000 2.352 31 Y HA -0.115 4.435 4.550 -0.000 0.000 0.292 31 Y C 2.351 178.294 175.900 0.072 0.000 1.136 31 Y CA 1.378 59.536 58.100 0.097 0.000 1.227 31 Y CB -1.150 37.399 38.460 0.147 0.000 0.991 31 Y HN -0.041 nan 8.280 nan 0.000 0.545 32 T N -1.330 113.304 114.554 0.133 0.000 2.901 32 T HA -0.121 4.229 4.350 -0.000 0.000 0.252 32 T C 2.120 176.755 174.700 -0.109 0.000 1.035 32 T CA 1.365 63.498 62.100 0.054 0.000 1.142 32 T CB -0.377 68.389 68.868 -0.171 0.000 0.869 32 T HN 0.444 nan 8.240 nan 0.000 0.442 33 S N 2.384 117.884 115.700 -0.334 0.000 2.447 33 S HA -0.131 4.339 4.470 -0.000 0.000 0.233 33 S C 1.936 176.428 174.600 -0.181 0.000 1.006 33 S CA 1.162 59.176 58.200 -0.309 0.000 0.957 33 S CB -0.489 62.619 63.200 -0.154 0.000 0.773 33 S HN 0.801 nan 8.310 nan 0.000 0.507 34 E N 1.068 121.099 120.200 -0.281 0.000 2.274 34 E HA -0.058 4.292 4.350 -0.000 0.000 0.194 34 E C 1.896 178.284 176.600 -0.354 0.000 0.996 34 E CA 1.175 57.210 56.400 -0.608 0.000 0.840 34 E CB -0.382 29.100 29.700 -0.364 0.000 0.772 34 E HN 0.756 nan 8.360 nan 0.000 0.491 35 I N -1.732 118.697 120.570 -0.235 0.000 3.812 35 I HA 0.197 4.367 4.170 -0.000 0.000 0.292 35 I C -0.275 175.612 176.117 -0.384 0.000 1.206 35 I CA -0.200 60.896 61.300 -0.340 0.000 1.370 35 I CB 0.520 38.248 38.000 -0.453 0.000 1.328 35 I HN -0.136 nan 8.210 nan 0.000 0.453 36 Y N 1.321 121.599 120.300 -0.036 0.000 2.323 36 Y HA 0.589 5.139 4.550 -0.000 0.000 0.331 36 Y C 1.569 177.516 175.900 0.079 0.000 1.092 36 Y CA -0.002 58.095 58.100 -0.005 0.000 1.150 36 Y CB 1.578 40.034 38.460 -0.007 0.000 1.200 36 Y HN 0.054 nan 8.280 nan 0.000 0.472 37 G N 2.636 111.512 108.800 0.126 0.000 2.394 37 G HA2 -0.010 3.950 3.960 -0.000 0.000 0.215 37 G HA3 -0.010 3.950 3.960 -0.000 0.000 0.215 37 G C 0.360 175.242 174.900 -0.030 0.000 1.165 37 G CA 0.272 45.401 45.100 0.048 0.000 0.784 37 G HN 0.520 nan 8.290 nan 0.000 0.535 38 R N -1.385 119.046 120.500 -0.116 0.000 2.774 38 R HA 0.690 5.030 4.340 -0.000 0.000 0.272 38 R C -1.440 174.662 176.300 -0.329 0.000 1.000 38 R CA -0.491 55.390 56.100 -0.365 0.000 0.906 38 R CB 2.253 32.282 30.300 -0.452 0.000 1.227 38 R HN 0.214 nan 8.270 nan 0.000 0.468 39 A N 1.900 124.513 122.820 -0.345 0.000 2.520 39 A HA 0.512 4.832 4.320 -0.000 0.000 0.298 39 A C -1.080 176.323 177.584 -0.301 0.000 1.051 39 A CA -0.709 51.142 52.037 -0.310 0.000 0.690 39 A CB 1.262 20.268 19.000 0.011 0.000 1.281 39 A HN 0.491 nan 8.150 nan 0.000 0.402 40 I N 2.695 123.086 120.570 -0.299 0.000 2.363 40 I HA 0.162 4.331 4.170 -0.000 0.000 0.292 40 I C -0.201 175.867 176.117 -0.082 0.000 1.075 40 I CA 0.116 61.339 61.300 -0.130 0.000 1.333 40 I CB 0.704 38.701 38.000 -0.005 0.000 1.415 40 I HN 0.290 nan 8.210 nan 0.000 0.502 41 V N 7.722 127.614 119.914 -0.037 0.000 2.348 41 V HA 0.258 4.377 4.120 -0.000 0.000 0.270 41 V C 0.710 176.830 176.094 0.043 0.000 1.037 41 V CA -0.705 61.598 62.300 0.006 0.000 0.872 41 V CB 1.209 33.040 31.823 0.013 0.000 1.002 41 V HN 0.570 nan 8.190 nan 0.000 0.464 42 M N 7.836 127.405 119.600 -0.052 0.000 2.240 42 M HA 0.274 4.754 4.480 -0.000 0.000 0.333 42 M C -1.500 174.924 176.300 0.207 0.000 1.110 42 M CA -2.234 53.047 55.300 -0.032 0.000 1.173 42 M CB 0.572 32.983 32.600 -0.316 0.000 1.458 42 M HN 0.328 nan 8.290 nan 0.000 0.458 43 P HA 0.087 nan 4.420 nan 0.000 0.269 43 P C -0.307 177.222 177.300 0.380 0.000 1.478 43 P CA 0.108 63.398 63.100 0.318 0.000 1.045 43 P CB -0.301 31.579 31.700 0.300 0.000 1.512 44 N N 1.217 120.158 118.700 0.401 0.000 3.091 44 N HA 0.049 4.789 4.740 -0.000 0.000 0.301 44 N C 0.089 175.677 175.510 0.129 0.000 1.325 44 N CA -0.086 53.161 53.050 0.329 0.000 1.143 44 N CB -0.734 37.865 38.487 0.187 0.000 1.450 44 N HN 0.173 nan 8.380 nan 0.000 0.542 45 L N -0.203 121.041 121.223 0.034 0.000 2.479 45 L HA 0.486 4.826 4.340 -0.000 0.000 0.248 45 L C 0.580 177.405 176.870 -0.074 0.000 1.205 45 L CA -0.934 53.865 54.840 -0.069 0.000 0.817 45 L CB 0.391 42.322 42.059 -0.213 0.000 1.162 45 L HN 0.257 nan 8.230 nan 0.000 0.486 46 A N 1.493 124.275 122.820 -0.064 0.000 2.360 46 A HA 0.633 4.953 4.320 -0.000 0.000 0.309 46 A C -2.076 175.484 177.584 -0.040 0.000 1.311 46 A CA -1.087 50.928 52.037 -0.037 0.000 0.805 46 A CB -0.085 18.915 19.000 0.000 0.000 1.144 46 A HN 0.542 nan 8.150 nan 0.000 0.486 47 P HA 0.467 nan 4.420 nan 0.000 0.274 47 P C -2.878 174.295 177.300 -0.211 0.000 1.246 47 P CA -1.219 61.794 63.100 -0.144 0.000 0.795 47 P CB 0.302 31.912 31.700 -0.149 0.000 1.006 48 P HA 0.031 nan 4.420 nan 0.000 0.274 48 P C -0.377 176.835 177.300 -0.147 0.000 1.246 48 P CA -0.190 62.742 63.100 -0.280 0.000 0.795 48 P CB 0.457 31.756 31.700 -0.668 0.000 1.006 49 V N 2.210 122.124 119.914 -0.001 0.000 2.370 49 V HA 0.101 4.221 4.120 -0.000 0.000 0.257 49 V C 1.483 177.656 176.094 0.131 0.000 1.064 49 V CA 0.801 63.154 62.300 0.089 0.000 0.975 49 V CB -0.572 31.360 31.823 0.182 0.000 1.067 49 V HN 0.810 nan 8.190 nan 0.000 0.485 50 T N -0.502 114.108 114.554 0.093 0.000 3.170 50 T HA 0.234 4.583 4.350 -0.000 0.000 0.288 50 T C 0.370 175.175 174.700 0.176 0.000 0.992 50 T CA 0.267 62.421 62.100 0.089 0.000 0.909 50 T CB 0.254 69.123 68.868 0.002 0.000 1.133 50 T HN 0.675 nan 8.240 nan 0.000 0.530 51 T N -1.809 112.907 114.554 0.270 0.000 2.900 51 T HA 0.588 4.938 4.350 -0.000 0.000 0.303 51 T C 1.071 175.936 174.700 0.275 0.000 1.142 51 T CA -0.517 61.741 62.100 0.264 0.000 1.007 51 T CB 1.687 70.630 68.868 0.125 0.000 1.156 51 T HN -0.189 nan 8.240 nan 0.000 0.490 52 V N 1.093 121.070 119.914 0.106 0.000 2.287 52 V HA -0.165 3.955 4.120 -0.000 0.000 0.248 52 V C 2.776 178.819 176.094 -0.084 0.000 1.053 52 V CA 2.450 64.643 62.300 -0.178 0.000 1.027 52 V CB -0.943 30.775 31.823 -0.176 0.000 0.646 52 V HN 1.096 nan 8.190 nan 0.000 0.447 53 E N 0.457 120.650 120.200 -0.010 0.000 2.070 53 E HA -0.278 4.071 4.350 -0.000 0.000 0.197 53 E C 2.200 178.818 176.600 0.031 0.000 1.004 53 E CA 1.693 58.095 56.400 0.004 0.000 0.805 53 E CB -0.304 29.406 29.700 0.016 0.000 0.744 53 E HN 0.563 nan 8.360 nan 0.000 0.451 54 A N 0.894 123.751 122.820 0.062 0.000 1.933 54 A HA -0.062 4.258 4.320 -0.000 0.000 0.218 54 A C 2.364 180.032 177.584 0.140 0.000 1.175 54 A CA 1.767 53.855 52.037 0.085 0.000 0.628 54 A CB -0.701 18.347 19.000 0.080 0.000 0.814 54 A HN 0.437 nan 8.150 nan 0.000 0.444 55 A N -0.682 122.227 122.820 0.149 0.000 1.930 55 A HA 0.068 4.388 4.320 -0.000 0.000 0.217 55 A C 2.197 179.839 177.584 0.095 0.000 1.175 55 A CA 1.562 53.712 52.037 0.188 0.000 0.627 55 A CB -0.789 18.301 19.000 0.149 0.000 0.815 55 A HN 0.340 nan 8.150 nan 0.000 0.443 56 V N -0.142 119.779 119.914 0.011 0.000 2.343 56 V HA -0.247 3.873 4.120 -0.000 0.000 0.247 56 V C 3.040 179.156 176.094 0.036 0.000 1.051 56 V CA 1.971 64.265 62.300 -0.010 0.000 1.036 56 V CB -1.081 30.720 31.823 -0.037 0.000 0.654 56 V HN 0.609 nan 8.190 nan 0.000 0.451 57 A N -1.093 121.769 122.820 0.071 0.000 1.898 57 A HA -0.232 4.088 4.320 -0.000 0.000 0.216 57 A C 2.198 179.875 177.584 0.154 0.000 1.181 57 A CA 1.840 53.931 52.037 0.089 0.000 0.620 57 A CB -0.739 18.310 19.000 0.082 0.000 0.819 57 A HN 0.576 nan 8.150 nan 0.000 0.442 58 Y N 0.653 120.974 120.300 0.034 0.000 2.145 58 Y HA -0.192 4.358 4.550 -0.000 0.000 0.286 58 Y C 2.465 178.394 175.900 0.048 0.000 1.145 58 Y CA 1.822 59.952 58.100 0.050 0.000 1.148 58 Y CB -0.718 37.785 38.460 0.071 0.000 0.981 58 Y HN 0.366 nan 8.280 nan 0.000 0.507 59 R N -0.118 120.377 120.500 -0.008 0.000 2.119 59 R HA -0.295 4.044 4.340 -0.000 0.000 0.246 59 R C 2.317 178.578 176.300 -0.066 0.000 1.146 59 R CA 2.179 58.215 56.100 -0.107 0.000 0.962 59 R CB -0.346 29.913 30.300 -0.068 0.000 0.863 59 R HN 0.349 nan 8.270 nan 0.000 0.442 60 Q N 0.412 120.206 119.800 -0.010 0.000 2.167 60 Q HA -0.075 4.265 4.340 -0.000 0.000 0.202 60 Q C 1.902 177.912 176.000 0.016 0.000 0.970 60 Q CA 1.588 57.392 55.803 0.001 0.000 0.855 60 Q CB 0.009 28.755 28.738 0.013 0.000 0.911 60 Q HN 0.322 nan 8.270 nan 0.000 0.438 61 R N -0.399 120.128 120.500 0.044 0.000 2.081 61 R HA -0.066 4.274 4.340 -0.000 0.000 0.235 61 R C 2.293 178.612 176.300 0.032 0.000 1.131 61 R CA 1.519 57.659 56.100 0.067 0.000 0.960 61 R CB -0.403 29.990 30.300 0.155 0.000 0.856 61 R HN 0.350 nan 8.270 nan 0.000 0.436 62 I N 0.937 121.485 120.570 -0.037 0.000 2.142 62 I HA -0.314 3.856 4.170 -0.000 0.000 0.240 62 I C 2.285 178.424 176.117 0.035 0.000 1.078 62 I CA 1.407 62.688 61.300 -0.033 0.000 1.343 62 I CB -0.310 37.615 38.000 -0.124 0.000 1.046 62 I HN 0.141 nan 8.210 nan 0.000 0.405 63 L N 0.241 121.476 121.223 0.020 0.000 2.083 63 L HA -0.239 4.101 4.340 -0.000 0.000 0.209 63 L C 2.113 179.000 176.870 0.027 0.000 1.083 63 L CA 1.159 56.020 54.840 0.036 0.000 0.752 63 L CB -0.767 41.295 42.059 0.004 0.000 0.899 63 L HN 0.285 nan 8.230 nan 0.000 0.433 64 D N 0.373 120.784 120.400 0.018 0.000 2.182 64 D HA -0.157 4.483 4.640 -0.000 0.000 0.201 64 D C 1.994 178.300 176.300 0.009 0.000 0.986 64 D CA 1.515 55.523 54.000 0.014 0.000 0.847 64 D CB 0.078 40.889 40.800 0.019 0.000 0.942 64 D HN 0.350 nan 8.370 nan 0.000 0.467 65 A N 0.203 123.033 122.820 0.017 0.000 2.275 65 A HA 0.157 4.477 4.320 -0.000 0.000 0.212 65 A C 0.874 178.450 177.584 -0.012 0.000 1.201 65 A CA -0.152 51.890 52.037 0.008 0.000 0.843 65 A CB 0.336 19.351 19.000 0.026 0.000 0.873 65 A HN 0.010 nan 8.150 nan 0.000 0.492 66 V N 2.504 122.419 119.914 0.002 0.000 2.470 66 V HA 0.156 4.276 4.120 -0.000 0.000 0.276 66 V C -2.152 173.867 176.094 -0.126 0.000 1.040 66 V CA -1.253 61.035 62.300 -0.019 0.000 1.008 66 V CB 0.537 32.413 31.823 0.088 0.000 0.990 66 V HN 0.272 nan 8.190 nan 0.000 0.477 67 P HA 0.161 nan 4.420 nan 0.000 0.267 67 P C -0.201 176.875 177.300 -0.373 0.000 1.200 67 P CA -0.108 62.746 63.100 -0.409 0.000 0.772 67 P CB 0.437 31.720 31.700 -0.696 0.000 0.855 68 A N 2.566 125.260 122.820 -0.210 0.000 2.561 68 A HA 0.376 4.695 4.320 -0.000 0.000 0.251 68 A C 1.545 179.082 177.584 -0.078 0.000 1.062 68 A CA 0.950 52.922 52.037 -0.108 0.000 0.761 68 A CB -1.507 17.454 19.000 -0.064 0.000 0.986 68 A HN 0.888 nan 8.150 nan 0.000 0.510 69 G N 1.864 110.664 108.800 -0.001 0.000 2.232 69 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.226 69 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.226 69 G C 0.175 175.184 174.900 0.180 0.000 0.996 69 G CA 0.329 45.474 45.100 0.076 0.000 0.626 69 G HN 1.063 nan 8.290 nan 0.000 0.509 70 H N 1.080 120.159 119.070 0.014 0.000 2.803 70 H HA 0.365 4.921 4.556 -0.000 0.000 0.330 70 H C -0.544 174.819 175.328 0.058 0.000 1.057 70 H CA 0.062 56.127 56.048 0.029 0.000 1.458 70 H CB 1.241 31.018 29.762 0.024 0.000 1.470 70 H HN 0.165 nan 8.280 nan 0.000 0.560 71 D N 4.298 124.795 120.400 0.161 0.000 2.500 71 D HA 0.091 4.731 4.640 -0.000 0.000 0.219 71 D C -1.329 175.060 176.300 0.148 0.000 1.137 71 D CA -0.323 53.739 54.000 0.104 0.000 0.946 71 D CB -0.530 40.293 40.800 0.039 0.000 1.022 71 D HN 0.216 nan 8.370 nan 0.000 0.518 72 F N 2.016 121.971 119.950 0.008 0.000 2.547 72 F HA 0.534 5.061 4.527 -0.000 0.000 0.316 72 F C -1.119 174.658 175.800 -0.038 0.000 1.121 72 F CA -0.614 57.379 58.000 -0.011 0.000 0.911 72 F CB 2.121 41.138 39.000 0.027 0.000 1.179 72 F HN -0.037 nan 8.300 nan 0.000 0.443 73 T N 7.542 121.503 114.554 -0.989 0.000 2.847 73 T HA 0.410 4.759 4.350 -0.000 0.000 0.291 73 T C -2.925 171.121 174.700 -1.090 0.000 0.998 73 T CA -1.313 60.308 62.100 -0.797 0.000 0.967 73 T CB 1.638 70.259 68.868 -0.412 0.000 0.954 73 T HN 0.305 nan 8.240 nan 0.000 0.441 74 P HA 0.365 nan 4.420 nan 0.000 0.285 74 P C -0.861 176.259 177.300 -0.301 0.000 1.259 74 P CA -0.561 62.232 63.100 -0.511 0.000 0.794 74 P CB 0.875 32.431 31.700 -0.241 0.000 0.940 75 L N 4.140 125.223 121.223 -0.232 0.000 2.262 75 L HA 0.369 4.708 4.340 -0.000 0.000 0.288 75 L C 0.716 177.577 176.870 -0.015 0.000 1.035 75 L CA -0.684 54.082 54.840 -0.123 0.000 0.820 75 L CB 0.713 42.683 42.059 -0.150 0.000 1.204 75 L HN 0.195 nan 8.230 nan 0.000 0.424 76 M N 2.393 122.028 119.600 0.058 0.000 2.291 76 M HA 0.427 4.907 4.480 -0.000 0.000 0.324 76 M C 0.381 176.853 176.300 0.288 0.000 1.148 76 M CA -0.275 55.126 55.300 0.169 0.000 1.104 76 M CB 1.117 33.834 32.600 0.194 0.000 1.483 76 M HN 0.552 nan 8.290 nan 0.000 0.467 77 T N -1.940 112.792 114.554 0.298 0.000 2.916 77 T HA 0.541 4.891 4.350 -0.000 0.000 0.292 77 T C -0.763 173.976 174.700 0.066 0.000 1.055 77 T CA -0.876 61.333 62.100 0.182 0.000 1.009 77 T CB 1.916 70.828 68.868 0.073 0.000 1.118 77 T HN 0.771 nan 8.240 nan 0.000 0.497 78 C N 2.704 121.772 119.300 -0.387 0.000 2.319 78 C HA 0.554 5.014 4.460 -0.000 0.000 0.335 78 C C -0.151 174.746 174.990 -0.154 0.000 1.274 78 C CA -0.892 57.778 59.018 -0.580 0.000 1.806 78 C CB -0.949 26.038 27.740 -1.255 0.000 2.329 78 C HN 0.946 nan 8.230 nan 0.000 0.524 79 Y N 6.396 126.640 120.300 -0.094 0.000 2.537 79 Y HA 0.383 4.933 4.550 -0.000 0.000 0.339 79 Y C 0.299 176.183 175.900 -0.027 0.000 1.066 79 Y CA -0.193 57.917 58.100 0.016 0.000 1.357 79 Y CB 0.393 38.890 38.460 0.062 0.000 1.175 79 Y HN 0.590 nan 8.280 nan 0.000 0.525 80 L N 6.703 128.018 121.223 0.154 0.000 2.410 80 L HA 0.229 4.569 4.340 -0.000 0.000 0.273 80 L C 0.411 177.436 176.870 0.258 0.000 1.152 80 L CA 0.021 54.935 54.840 0.124 0.000 0.855 80 L CB 0.462 42.536 42.059 0.024 0.000 1.129 80 L HN 0.699 nan 8.230 nan 0.000 0.463 81 T N -2.550 112.099 114.554 0.158 0.000 2.883 81 T HA 0.267 4.617 4.350 -0.000 0.000 0.296 81 T C 0.367 175.115 174.700 0.081 0.000 1.117 81 T CA -0.831 61.349 62.100 0.133 0.000 1.006 81 T CB 1.915 70.828 68.868 0.074 0.000 1.191 81 T HN 0.409 nan 8.240 nan 0.000 0.508 82 D N 0.958 121.402 120.400 0.074 0.000 2.149 82 D HA -0.082 4.558 4.640 -0.000 0.000 0.198 82 D C 2.238 178.562 176.300 0.041 0.000 0.990 82 D CA 2.073 56.105 54.000 0.054 0.000 0.839 82 D CB -0.174 40.656 40.800 0.050 0.000 0.948 82 D HN 0.690 nan 8.370 nan 0.000 0.460 83 S N -0.363 115.360 115.700 0.040 0.000 2.527 83 S HA 0.002 4.472 4.470 -0.000 0.000 0.222 83 S C 0.864 175.482 174.600 0.031 0.000 0.985 83 S CA -0.455 57.764 58.200 0.032 0.000 0.921 83 S CB -0.251 62.966 63.200 0.028 0.000 0.772 83 S HN 0.155 nan 8.310 nan 0.000 0.529 84 L N 3.739 124.982 121.223 0.034 0.000 2.559 84 L HA 0.236 4.576 4.340 -0.000 0.000 0.274 84 L C -0.112 176.780 176.870 0.036 0.000 1.205 84 L CA 0.301 55.163 54.840 0.036 0.000 0.907 84 L CB -0.039 42.040 42.059 0.034 0.000 1.153 84 L HN 0.108 nan 8.230 nan 0.000 0.490 85 D N 7.250 127.676 120.400 0.043 0.000 2.371 85 D HA 0.131 4.771 4.640 -0.000 0.000 0.256 85 D C -1.750 174.578 176.300 0.047 0.000 1.193 85 D CA -1.856 52.169 54.000 0.042 0.000 0.881 85 D CB 1.616 42.444 40.800 0.047 0.000 1.143 85 D HN 0.407 nan 8.370 nan 0.000 0.473 86 P HA -0.125 nan 4.420 nan 0.000 0.218 86 P C 0.810 178.141 177.300 0.052 0.000 1.146 86 P CA 0.821 63.940 63.100 0.032 0.000 0.813 86 P CB 0.333 32.045 31.700 0.019 0.000 0.778 87 N N -0.556 118.177 118.700 0.055 0.000 2.270 87 N HA -0.140 4.600 4.740 -0.000 0.000 0.181 87 N C 1.734 177.299 175.510 0.091 0.000 1.016 87 N CA 0.961 54.050 53.050 0.065 0.000 0.870 87 N CB -0.533 37.984 38.487 0.050 0.000 0.979 87 N HN 0.238 nan 8.380 nan 0.000 0.431 88 E N 0.756 121.017 120.200 0.102 0.000 2.072 88 E HA -0.078 4.272 4.350 -0.000 0.000 0.191 88 E C 1.842 178.586 176.600 0.240 0.000 0.985 88 E CA 0.531 57.019 56.400 0.146 0.000 0.801 88 E CB -0.321 29.463 29.700 0.139 0.000 0.750 88 E HN 0.129 nan 8.360 nan 0.000 0.452 89 L N 1.303 122.650 121.223 0.207 0.000 2.012 89 L HA -0.161 4.179 4.340 -0.000 0.000 0.210 89 L C 2.313 179.355 176.870 0.287 0.000 1.073 89 L CA 2.392 57.377 54.840 0.242 0.000 0.748 89 L CB -0.698 41.400 42.059 0.065 0.000 0.891 89 L HN 0.322 nan 8.230 nan 0.000 0.431 90 E N -0.772 119.537 120.200 0.182 0.000 2.077 90 E HA -0.297 4.053 4.350 -0.000 0.000 0.193 90 E C 2.438 179.170 176.600 0.220 0.000 0.989 90 E CA 1.157 57.672 56.400 0.191 0.000 0.800 90 E CB -0.157 29.614 29.700 0.118 0.000 0.746 90 E HN 0.434 nan 8.360 nan 0.000 0.452 91 R N -0.363 120.234 120.500 0.161 0.000 2.083 91 R HA -0.123 4.217 4.340 -0.000 0.000 0.237 91 R C 2.385 178.740 176.300 0.092 0.000 1.137 91 R CA 1.678 57.842 56.100 0.106 0.000 0.951 91 R CB -0.541 29.801 30.300 0.070 0.000 0.851 91 R HN 0.281 nan 8.270 nan 0.000 0.434 92 G N -0.289 108.592 108.800 0.134 0.000 2.408 92 G HA2 -0.285 3.674 3.960 -0.000 0.000 0.217 92 G HA3 -0.285 3.674 3.960 -0.000 0.000 0.217 92 G C 1.203 176.162 174.900 0.100 0.000 1.150 92 G CA 0.440 45.496 45.100 -0.074 0.000 0.776 92 G HN 0.376 nan 8.290 nan 0.000 0.542 93 F N 2.118 122.168 119.950 0.166 0.000 2.128 93 F HA 0.016 4.543 4.527 -0.000 0.000 0.295 93 F C 2.311 178.146 175.800 0.058 0.000 1.100 93 F CA 1.336 59.421 58.000 0.142 0.000 1.260 93 F CB -0.174 38.909 39.000 0.139 0.000 1.009 93 F HN 0.036 nan 8.300 nan 0.000 0.476 94 N N 0.730 119.478 118.700 0.080 0.000 2.223 94 N HA -0.149 4.591 4.740 -0.000 0.000 0.185 94 N C 1.341 176.784 175.510 -0.111 0.000 1.016 94 N CA 1.422 54.438 53.050 -0.057 0.000 0.863 94 N CB -0.414 38.099 38.487 0.042 0.000 0.983 94 N HN 0.524 nan 8.380 nan 0.000 0.429 95 E N -0.531 119.617 120.200 -0.086 0.000 2.489 95 E HA 0.155 4.505 4.350 -0.000 0.000 0.193 95 E C 0.680 177.204 176.600 -0.127 0.000 1.057 95 E CA 0.084 56.425 56.400 -0.099 0.000 0.866 95 E CB 0.100 29.745 29.700 -0.091 0.000 0.916 95 E HN 0.337 nan 8.360 nan 0.000 0.500 96 G N 0.985 109.689 108.800 -0.160 0.000 2.155 96 G HA2 -0.312 3.647 3.960 -0.000 0.000 0.257 96 G HA3 -0.312 3.647 3.960 -0.000 0.000 0.257 96 G C 0.979 175.812 174.900 -0.111 0.000 0.983 96 G CA 0.526 45.535 45.100 -0.153 0.000 0.676 96 G HN 0.266 nan 8.290 nan 0.000 0.528 97 V N -0.687 119.142 119.914 -0.142 0.000 2.379 97 V HA 0.261 4.381 4.120 -0.000 0.000 0.243 97 V C 1.369 177.403 176.094 -0.099 0.000 1.035 97 V CA 1.351 63.530 62.300 -0.202 0.000 1.035 97 V CB -0.229 31.355 31.823 -0.397 0.000 0.673 97 V HN 0.348 nan 8.190 nan 0.000 0.457 98 F N 0.303 120.311 119.950 0.096 0.000 2.391 98 F HA 0.252 4.779 4.527 -0.000 0.000 0.359 98 F C 1.434 177.366 175.800 0.221 0.000 1.122 98 F CA -0.469 57.624 58.000 0.155 0.000 1.120 98 F CB 1.456 40.569 39.000 0.190 0.000 1.142 98 F HN -0.142 nan 8.300 nan 0.000 0.483 99 T N 2.295 117.077 114.554 0.381 0.000 3.014 99 T HA 0.231 4.580 4.350 -0.000 0.000 0.263 99 T C 0.549 175.512 174.700 0.439 0.000 1.078 99 T CA 0.820 63.137 62.100 0.361 0.000 1.135 99 T CB 0.132 69.146 68.868 0.244 0.000 0.895 99 T HN 0.654 nan 8.240 nan 0.000 0.480 100 A N -0.245 122.777 122.820 0.336 0.000 2.581 100 A HA 0.870 5.190 4.320 -0.000 0.000 0.290 100 A C -1.372 176.243 177.584 0.051 0.000 1.119 100 A CA -0.422 51.737 52.037 0.203 0.000 0.670 100 A CB 0.711 19.870 19.000 0.265 0.000 1.280 100 A HN 0.333 nan 8.150 nan 0.000 0.425 104 Y N 4.349 124.541 120.300 -0.180 0.000 2.326 104 Y HA 0.577 5.127 4.550 -0.000 0.000 0.324 104 Y C -1.646 174.221 175.900 -0.054 0.000 1.291 104 Y CA -1.564 56.446 58.100 -0.150 0.000 1.348 104 Y CB 0.430 38.757 38.460 -0.222 0.000 1.294 104 Y HN 0.474 nan 8.280 nan 0.000 0.525 105 P HA -0.012 nan 4.420 nan 0.000 0.263 105 P C -1.055 176.320 177.300 0.126 0.000 1.175 105 P CA 0.170 63.321 63.100 0.086 0.000 0.761 105 P CB 0.354 32.059 31.700 0.009 0.000 0.794 106 A N 3.213 126.122 122.820 0.148 0.000 2.351 106 A HA 0.472 4.791 4.320 -0.000 0.000 0.257 106 A C 0.223 177.888 177.584 0.135 0.000 1.087 106 A CA 0.059 52.181 52.037 0.143 0.000 0.798 106 A CB 0.030 19.118 19.000 0.147 0.000 1.033 106 A HN 0.615 nan 8.150 nan 0.000 0.488 107 N N -0.086 118.686 118.700 0.121 0.000 2.493 107 N HA 0.348 5.088 4.740 -0.000 0.000 0.279 107 N C 0.263 175.824 175.510 0.084 0.000 1.082 107 N CA 0.163 53.280 53.050 0.111 0.000 0.963 107 N CB 1.858 40.398 38.487 0.089 0.000 1.627 107 N HN 0.584 nan 8.380 nan 0.000 0.499 108 A N 1.778 124.641 122.820 0.072 0.000 2.076 108 A HA -0.118 4.202 4.320 -0.000 0.000 0.220 108 A C 1.581 179.187 177.584 0.036 0.000 1.160 108 A CA 2.394 54.459 52.037 0.046 0.000 0.653 108 A CB -0.601 18.415 19.000 0.028 0.000 0.801 108 A HN 0.786 nan 8.150 nan 0.000 0.455 109 T N -3.806 110.769 114.554 0.036 0.000 3.086 109 T HA 0.150 4.500 4.350 -0.000 0.000 0.250 109 T C 0.628 175.339 174.700 0.018 0.000 1.074 109 T CA 0.530 62.642 62.100 0.021 0.000 0.988 109 T CB -0.516 68.361 68.868 0.015 0.000 0.988 109 T HN 0.173 nan 8.240 nan 0.000 0.530 110 T N 4.061 118.636 114.554 0.034 0.000 2.930 110 T HA 0.140 4.490 4.350 -0.000 0.000 0.306 110 T C 0.285 175.003 174.700 0.031 0.000 1.045 110 T CA -0.431 61.690 62.100 0.036 0.000 1.134 110 T CB 0.430 69.342 68.868 0.072 0.000 0.961 110 T HN 0.342 nan 8.240 nan 0.000 0.545 111 N N 1.435 120.142 118.700 0.012 0.000 2.492 111 N HA -0.032 4.708 4.740 -0.000 0.000 0.260 111 N C 1.450 177.003 175.510 0.072 0.000 1.215 111 N CA 0.093 53.157 53.050 0.023 0.000 0.923 111 N CB 0.982 39.457 38.487 -0.021 0.000 1.092 111 N HN 0.671 nan 8.380 nan 0.000 0.448 112 S N 1.040 116.777 115.700 0.060 0.000 2.474 112 S HA -0.141 4.329 4.470 -0.000 0.000 0.235 112 S C 1.676 176.314 174.600 0.063 0.000 0.997 112 S CA 1.220 59.456 58.200 0.060 0.000 0.949 112 S CB -0.313 62.914 63.200 0.044 0.000 0.766 112 S HN 0.614 nan 8.310 nan 0.000 0.517 113 S N 0.005 115.762 115.700 0.095 0.000 2.527 113 S HA 0.097 4.567 4.470 -0.000 0.000 0.222 113 S C 1.173 175.734 174.600 -0.065 0.000 0.985 113 S CA 0.414 58.651 58.200 0.062 0.000 0.921 113 S CB -0.495 62.793 63.200 0.145 0.000 0.772 113 S HN 0.704 nan 8.310 nan 0.000 0.529 114 H N 0.250 119.257 119.070 -0.104 0.000 3.046 114 H HA 0.566 5.122 4.556 -0.000 0.000 0.262 114 H C 0.989 176.210 175.328 -0.179 0.000 1.044 114 H CA 0.240 56.160 56.048 -0.212 0.000 1.209 114 H CB 1.249 30.912 29.762 -0.164 0.000 1.507 114 H HN 0.548 nan 8.280 nan 0.000 0.507 115 G N -0.781 108.081 108.800 0.103 0.000 2.348 115 G HA2 0.350 4.310 3.960 -0.000 0.000 0.296 115 G HA3 0.350 4.310 3.960 -0.000 0.000 0.296 115 G C -1.739 173.269 174.900 0.179 0.000 1.258 115 G CA -0.476 44.770 45.100 0.245 0.000 0.868 115 G HN -0.024 nan 8.290 nan 0.000 0.488 116 V N 1.080 121.104 119.914 0.184 0.000 2.459 116 V HA 0.472 4.592 4.120 -0.000 0.000 0.295 116 V C 1.535 177.695 176.094 0.109 0.000 1.029 116 V CA 0.387 62.765 62.300 0.130 0.000 0.874 116 V CB 1.338 33.236 31.823 0.126 0.000 0.985 116 V HN 1.183 nan 8.190 nan 0.000 0.438 117 T N 0.130 114.734 114.554 0.084 0.000 2.937 117 T HA 0.089 4.438 4.350 -0.000 0.000 0.260 117 T C 0.667 175.412 174.700 0.075 0.000 1.051 117 T CA 0.771 62.914 62.100 0.072 0.000 1.141 117 T CB 0.080 68.980 68.868 0.052 0.000 0.879 117 T HN 0.910 nan 8.240 nan 0.000 0.459 118 S N -1.157 114.582 115.700 0.066 0.000 2.567 118 S HA 0.486 4.956 4.470 -0.000 0.000 0.270 118 S C 0.482 175.110 174.600 0.047 0.000 1.152 118 S CA -0.459 57.777 58.200 0.061 0.000 0.835 118 S CB 1.500 64.725 63.200 0.042 0.000 1.115 118 S HN -0.107 nan 8.310 nan 0.000 0.459 119 V N 1.125 121.060 119.914 0.036 0.000 2.490 119 V HA -0.134 3.986 4.120 -0.000 0.000 0.250 119 V C 2.318 178.416 176.094 0.007 0.000 1.061 119 V CA 2.544 64.855 62.300 0.019 0.000 1.064 119 V CB -0.980 30.839 31.823 -0.006 0.000 0.670 119 V HN 1.035 nan 8.190 nan 0.000 0.461 120 D N 0.226 120.628 120.400 0.003 0.000 2.149 120 D HA -0.144 4.495 4.640 -0.000 0.000 0.198 120 D C 2.072 178.376 176.300 0.006 0.000 0.990 120 D CA 1.395 55.394 54.000 -0.001 0.000 0.839 120 D CB -0.110 40.688 40.800 -0.003 0.000 0.948 120 D HN 0.424 nan 8.370 nan 0.000 0.460 121 A N 0.055 122.884 122.820 0.015 0.000 2.119 121 A HA 0.009 4.329 4.320 -0.000 0.000 0.217 121 A C 1.805 179.401 177.584 0.019 0.000 1.153 121 A CA 0.872 52.920 52.037 0.019 0.000 0.692 121 A CB -0.635 18.382 19.000 0.027 0.000 0.799 121 A HN 0.497 nan 8.150 nan 0.000 0.458 122 I N -5.509 115.072 120.570 0.018 0.000 3.654 122 I HA 0.254 4.424 4.170 -0.000 0.000 0.337 122 I C 1.043 177.162 176.117 0.003 0.000 1.568 122 I CA -0.355 60.954 61.300 0.015 0.000 1.115 122 I CB 0.345 38.359 38.000 0.023 0.000 1.300 122 I HN -0.117 nan 8.210 nan 0.000 0.471 123 M N 1.219 120.819 119.600 0.000 0.000 2.159 123 M HA 0.021 4.501 4.480 -0.000 0.000 0.263 123 M C -0.345 175.950 176.300 -0.009 0.000 1.063 123 M CA 1.714 57.010 55.300 -0.007 0.000 1.110 123 M CB -2.265 30.331 32.600 -0.008 0.000 1.374 123 M HN 0.215 nan 8.290 nan 0.000 0.411 124 P HA -0.120 nan 4.420 nan 0.000 0.215 124 P C 2.035 179.330 177.300 -0.008 0.000 1.153 124 P CA 1.080 64.178 63.100 -0.004 0.000 0.853 124 P CB -0.109 31.593 31.700 0.003 0.000 0.788 125 V N -0.746 119.163 119.914 -0.008 0.000 2.427 125 V HA -0.189 3.931 4.120 -0.000 0.000 0.248 125 V C 2.154 178.227 176.094 -0.035 0.000 1.051 125 V CA 1.578 63.868 62.300 -0.017 0.000 1.048 125 V CB -1.029 30.787 31.823 -0.012 0.000 0.666 125 V HN -0.018 nan 8.190 nan 0.000 0.456 126 L N -0.336 120.868 121.223 -0.032 0.000 2.056 126 L HA -0.163 4.177 4.340 -0.000 0.000 0.207 126 L C 2.571 179.413 176.870 -0.047 0.000 1.078 126 L CA 1.997 56.811 54.840 -0.043 0.000 0.749 126 L CB -0.667 41.373 42.059 -0.032 0.000 0.901 126 L HN 0.374 nan 8.230 nan 0.000 0.433 127 E N -0.225 119.954 120.200 -0.035 0.000 2.153 127 E HA -0.266 4.084 4.350 -0.000 0.000 0.194 127 E C 2.207 178.782 176.600 -0.041 0.000 0.988 127 E CA 0.908 57.288 56.400 -0.034 0.000 0.811 127 E CB -0.034 29.652 29.700 -0.022 0.000 0.746 127 E HN 0.214 nan 8.360 nan 0.000 0.466 128 R N 0.858 121.333 120.500 -0.042 0.000 2.090 128 R HA -0.027 4.312 4.340 -0.000 0.000 0.228 128 R C 2.060 178.307 176.300 -0.088 0.000 1.110 128 R CA 1.327 57.400 56.100 -0.046 0.000 0.973 128 R CB -0.157 30.126 30.300 -0.028 0.000 0.869 128 R HN 0.131 nan 8.270 nan 0.000 0.440 129 M N -0.064 119.468 119.600 -0.113 0.000 2.117 129 M HA -0.141 4.339 4.480 -0.000 0.000 0.262 129 M C 2.201 178.400 176.300 -0.168 0.000 1.065 129 M CA 2.045 57.234 55.300 -0.185 0.000 1.114 129 M CB -0.415 32.086 32.600 -0.166 0.000 1.361 129 M HN 0.272 nan 8.290 nan 0.000 0.408 130 E N 1.021 121.156 120.200 -0.108 0.000 2.085 130 E HA -0.267 4.083 4.350 -0.000 0.000 0.194 130 E C 2.010 178.563 176.600 -0.079 0.000 0.994 130 E CA 1.478 57.826 56.400 -0.086 0.000 0.801 130 E CB 0.009 29.674 29.700 -0.058 0.000 0.743 130 E HN 0.395 nan 8.360 nan 0.000 0.453 131 K N 0.718 121.078 120.400 -0.067 0.000 2.026 131 K HA -0.137 4.183 4.320 -0.000 0.000 0.208 131 K C 2.262 178.839 176.600 -0.038 0.000 1.048 131 K CA 1.750 58.011 56.287 -0.043 0.000 0.929 131 K CB -0.255 32.229 32.500 -0.027 0.000 0.713 131 K HN 0.385 nan 8.250 nan 0.000 0.439 132 I N -3.471 117.058 120.570 -0.068 0.000 3.793 132 I HA 0.272 4.442 4.170 -0.000 0.000 0.315 132 I C 0.663 176.753 176.117 -0.044 0.000 1.275 132 I CA 0.576 61.862 61.300 -0.023 0.000 1.214 132 I CB 0.207 38.199 38.000 -0.013 0.000 1.018 132 I HN 0.291 nan 8.210 nan 0.000 0.439 133 G N 2.674 111.393 108.800 -0.136 0.000 2.182 133 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.248 133 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.248 133 G C 0.027 174.789 174.900 -0.231 0.000 1.042 133 G CA 0.415 45.443 45.100 -0.121 0.000 0.775 133 G HN 0.584 nan 8.290 nan 0.000 0.501 134 M N 1.081 120.373 119.600 -0.513 0.000 2.146 134 M HA 0.513 4.993 4.480 -0.000 0.000 0.357 134 M C -2.139 173.993 176.300 -0.280 0.000 1.261 134 M CA -2.133 52.784 55.300 -0.639 0.000 1.106 134 M CB 1.151 33.141 32.600 -1.016 0.000 1.612 134 M HN -0.031 nan 8.290 nan 0.000 0.470 135 P HA 0.158 nan 4.420 nan 0.000 0.276 135 P C -1.341 175.915 177.300 -0.073 0.000 1.230 135 P CA -0.401 62.625 63.100 -0.122 0.000 0.776 135 P CB 0.583 32.169 31.700 -0.191 0.000 0.888 136 L N 4.568 125.759 121.223 -0.054 0.000 2.282 136 L HA 0.366 4.706 4.340 -0.000 0.000 0.288 136 L C -1.015 175.834 176.870 -0.035 0.000 1.033 136 L CA -0.207 54.601 54.840 -0.053 0.000 0.807 136 L CB 0.275 42.302 42.059 -0.053 0.000 1.209 136 L HN 0.189 nan 8.230 nan 0.000 0.423 137 L N 6.287 127.474 121.223 -0.061 0.000 2.282 137 L HA 0.588 4.928 4.340 -0.000 0.000 0.288 137 L C -0.781 175.994 176.870 -0.158 0.000 1.033 137 L CA -0.891 53.902 54.840 -0.078 0.000 0.807 137 L CB 1.579 43.593 42.059 -0.076 0.000 1.209 137 L HN 0.305 nan 8.230 nan 0.000 0.423 138 V N 1.805 121.632 119.914 -0.145 0.000 2.409 138 V HA 0.186 4.306 4.120 -0.000 0.000 0.291 138 V C -0.322 175.647 176.094 -0.209 0.000 1.020 138 V CA -0.625 61.563 62.300 -0.187 0.000 0.848 138 V CB 1.534 33.256 31.823 -0.169 0.000 0.990 138 V HN 0.679 nan 8.190 nan 0.000 0.430 139 H N 3.577 122.449 119.070 -0.330 0.000 2.969 139 H HA 0.463 5.019 4.556 -0.000 0.000 0.269 139 H C 0.826 175.892 175.328 -0.436 0.000 1.223 139 H CA -0.137 55.800 56.048 -0.185 0.000 1.400 139 H CB 0.615 30.343 29.762 -0.058 0.000 1.500 139 H HN 0.810 nan 8.280 nan 0.000 0.486 140 G N 5.112 113.623 108.800 -0.482 0.000 3.064 140 G HA2 0.142 4.102 3.960 -0.000 0.000 0.286 140 G HA3 0.142 4.102 3.960 -0.000 0.000 0.286 140 G C -0.537 173.921 174.900 -0.738 0.000 0.834 140 G CA -0.436 43.801 45.100 -1.438 0.000 1.856 140 G HN 0.681 nan 8.290 nan 0.000 0.559 141 E N 0.099 120.017 120.200 -0.469 0.000 2.317 141 E HA 0.418 4.768 4.350 -0.000 0.000 0.270 141 E C -0.374 176.299 176.600 0.121 0.000 0.885 141 E CA -0.936 55.455 56.400 -0.014 0.000 0.760 141 E CB 2.965 32.725 29.700 0.100 0.000 1.227 141 E HN 0.250 nan 8.360 nan 0.000 0.434 142 V N -0.659 119.332 119.914 0.128 0.000 2.716 142 V HA 0.447 4.567 4.120 -0.000 0.000 0.304 142 V C 0.776 176.757 176.094 -0.189 0.000 1.053 142 V CA -0.191 62.065 62.300 -0.074 0.000 0.984 142 V CB 1.287 32.956 31.823 -0.256 0.000 1.021 142 V HN 0.951 nan 8.190 nan 0.000 0.467 143 T N -1.120 113.261 114.554 -0.289 0.000 3.054 143 T HA 0.202 4.552 4.350 -0.000 0.000 0.255 143 T C 0.548 175.224 174.700 -0.040 0.000 1.035 143 T CA -0.119 61.915 62.100 -0.110 0.000 0.941 143 T CB -0.610 68.252 68.868 -0.010 0.000 1.026 143 T HN 0.808 nan 8.240 nan 0.000 0.533 144 H N 1.498 120.597 119.070 0.048 0.000 3.034 144 H HA 0.419 4.975 4.556 -0.000 0.000 0.324 144 H C 1.659 177.005 175.328 0.029 0.000 1.015 144 H CA 0.072 56.141 56.048 0.035 0.000 1.429 144 H CB 0.602 30.384 29.762 0.033 0.000 1.429 144 H HN 0.328 nan 8.280 nan 0.000 0.585 145 A N 3.604 126.509 122.820 0.142 0.000 1.978 145 A HA -0.208 4.112 4.320 -0.000 0.000 0.220 145 A C 1.899 179.526 177.584 0.071 0.000 1.170 145 A CA 1.549 53.633 52.037 0.079 0.000 0.636 145 A CB -0.264 18.770 19.000 0.058 0.000 0.810 145 A HN 0.826 nan 8.150 nan 0.000 0.448 146 D N -0.169 120.283 120.400 0.086 0.000 2.312 146 D HA -0.034 4.605 4.640 -0.000 0.000 0.211 146 D C 0.623 176.966 176.300 0.073 0.000 0.964 146 D CA 0.303 54.345 54.000 0.071 0.000 0.877 146 D CB -0.401 40.437 40.800 0.064 0.000 0.924 146 D HN 0.481 nan 8.370 nan 0.000 0.515 147 I N 1.857 122.477 120.570 0.082 0.000 2.371 147 I HA 0.009 4.179 4.170 -0.000 0.000 0.290 147 I C 0.743 176.892 176.117 0.054 0.000 1.028 147 I CA -0.660 60.682 61.300 0.070 0.000 1.345 147 I CB 1.056 39.094 38.000 0.063 0.000 1.407 147 I HN -0.106 nan 8.210 nan 0.000 0.501 148 D N 6.100 126.541 120.400 0.068 0.000 2.493 148 D HA -0.053 4.587 4.640 -0.000 0.000 0.240 148 D C 1.230 177.560 176.300 0.050 0.000 1.142 148 D CA 0.208 54.259 54.000 0.085 0.000 0.872 148 D CB 1.088 41.968 40.800 0.133 0.000 1.173 148 D HN 0.588 nan 8.370 nan 0.000 0.467 149 I N 3.688 124.246 120.570 -0.021 0.000 2.236 149 I HA -0.329 3.841 4.170 -0.000 0.000 0.249 149 I C 1.462 177.436 176.117 -0.239 0.000 1.102 149 I CA 1.347 62.543 61.300 -0.174 0.000 1.365 149 I CB -0.030 37.779 38.000 -0.320 0.000 1.051 149 I HN 0.426 nan 8.210 nan 0.000 0.420 150 F N 0.591 120.554 119.950 0.021 0.000 2.451 150 F HA -0.154 4.373 4.527 -0.000 0.000 0.299 150 F C 1.724 177.512 175.800 -0.021 0.000 1.101 150 F CA 0.747 58.748 58.000 0.001 0.000 1.436 150 F CB -0.298 38.712 39.000 0.016 0.000 1.074 150 F HN 0.143 nan 8.300 nan 0.000 0.553 151 D N -0.742 119.734 120.400 0.126 0.000 2.349 151 D HA 0.058 4.698 4.640 -0.000 0.000 0.214 151 D C 1.992 178.321 176.300 0.048 0.000 1.063 151 D CA 0.204 54.252 54.000 0.081 0.000 0.847 151 D CB -0.132 40.719 40.800 0.085 0.000 0.933 151 D HN 0.217 nan 8.370 nan 0.000 0.513 152 R N 0.561 121.075 120.500 0.023 0.000 2.115 152 R HA -0.084 4.256 4.340 -0.000 0.000 0.230 152 R C 1.987 178.326 176.300 0.065 0.000 1.111 152 R CA 0.931 57.045 56.100 0.023 0.000 0.976 152 R CB 0.110 30.405 30.300 -0.009 0.000 0.870 152 R HN 0.267 nan 8.270 nan 0.000 0.445 153 E N 0.660 120.887 120.200 0.045 0.000 2.051 153 E HA -0.111 4.239 4.350 -0.000 0.000 0.189 153 E C 1.970 178.658 176.600 0.148 0.000 0.979 153 E CA 0.899 57.355 56.400 0.093 0.000 0.803 153 E CB -0.028 29.670 29.700 -0.004 0.000 0.761 153 E HN 0.292 nan 8.360 nan 0.000 0.451 154 A N 1.638 124.502 122.820 0.073 0.000 1.908 154 A HA -0.187 4.133 4.320 -0.000 0.000 0.218 154 A C 2.197 179.822 177.584 0.069 0.000 1.181 154 A CA 1.398 53.475 52.037 0.068 0.000 0.627 154 A CB -0.513 18.514 19.000 0.046 0.000 0.818 154 A HN 0.152 nan 8.150 nan 0.000 0.445 155 R N -1.815 118.730 120.500 0.074 0.000 2.115 155 R HA -0.069 4.271 4.340 -0.000 0.000 0.230 155 R C 1.885 178.214 176.300 0.050 0.000 1.111 155 R CA 1.188 57.320 56.100 0.053 0.000 0.976 155 R CB -0.911 29.421 30.300 0.053 0.000 0.870 155 R HN 0.654 nan 8.270 nan 0.000 0.445 156 F N 1.645 121.570 119.950 -0.041 0.000 2.134 156 F HA -0.137 4.390 4.527 -0.000 0.000 0.299 156 F C 2.117 177.833 175.800 -0.140 0.000 1.097 156 F CA 1.188 59.143 58.000 -0.075 0.000 1.264 156 F CB -0.171 38.798 39.000 -0.053 0.000 1.001 156 F HN -0.156 nan 8.300 nan 0.000 0.479 157 I N 0.133 120.703 120.570 -0.000 0.000 2.163 157 I HA -0.320 3.850 4.170 -0.000 0.000 0.243 157 I C 2.471 178.412 176.117 -0.294 0.000 1.085 157 I CA 2.014 63.168 61.300 -0.243 0.000 1.347 157 I CB -0.634 37.226 38.000 -0.233 0.000 1.044 157 I HN 0.217 nan 8.210 nan 0.000 0.408 158 E N 0.454 120.552 120.200 -0.169 0.000 2.072 158 E HA -0.160 4.190 4.350 -0.000 0.000 0.191 158 E C 2.211 178.720 176.600 -0.152 0.000 0.985 158 E CA 1.396 57.721 56.400 -0.126 0.000 0.801 158 E CB 0.175 29.840 29.700 -0.058 0.000 0.750 158 E HN 0.333 nan 8.360 nan 0.000 0.452 159 S N -0.974 114.613 115.700 -0.188 0.000 2.458 159 S HA 0.006 4.476 4.470 -0.000 0.000 0.223 159 S C 1.530 175.969 174.600 -0.269 0.000 1.019 159 S CA 0.564 58.662 58.200 -0.170 0.000 0.937 159 S CB 0.771 63.910 63.200 -0.102 0.000 0.788 159 S HN 0.102 nan 8.310 nan 0.000 0.511 160 V N -0.267 119.346 119.914 -0.502 0.000 3.177 160 V HA 0.225 4.344 4.120 -0.000 0.000 0.219 160 V C 1.735 177.478 176.094 -0.584 0.000 1.344 160 V CA 0.454 62.368 62.300 -0.643 0.000 1.324 160 V CB -0.320 30.812 31.823 -1.153 0.000 1.165 160 V HN 0.298 nan 8.190 nan 0.000 0.510 161 M N 1.210 120.376 119.600 -0.724 0.000 2.077 161 M HA -0.085 4.395 4.480 -0.000 0.000 0.261 161 M C 1.968 178.157 176.300 -0.185 0.000 1.070 161 M CA 2.314 57.379 55.300 -0.391 0.000 1.125 161 M CB -0.400 31.965 32.600 -0.391 0.000 1.339 161 M HN 0.346 nan 8.290 nan 0.000 0.409 162 E N -0.251 119.843 120.200 -0.177 0.000 2.051 162 E HA -0.105 4.245 4.350 -0.000 0.000 0.192 162 E C -0.814 175.769 176.600 -0.029 0.000 0.991 162 E CA 1.844 58.241 56.400 -0.005 0.000 0.799 162 E CB -1.512 28.200 29.700 0.019 0.000 0.748 162 E HN 0.335 nan 8.360 nan 0.000 0.449 163 P HA -0.134 nan 4.420 nan 0.000 0.215 163 P C 1.489 178.754 177.300 -0.059 0.000 1.153 163 P CA 0.918 63.979 63.100 -0.066 0.000 0.853 163 P CB -0.100 31.546 31.700 -0.089 0.000 0.788 164 L N -0.051 121.122 121.223 -0.084 0.000 2.017 164 L HA -0.125 4.214 4.340 -0.000 0.000 0.208 164 L C 2.293 179.145 176.870 -0.030 0.000 1.073 164 L CA 1.916 56.719 54.840 -0.062 0.000 0.745 164 L CB -0.959 41.053 42.059 -0.078 0.000 0.894 164 L HN -0.194 nan 8.230 nan 0.000 0.432 165 R N -1.131 119.362 120.500 -0.010 0.000 2.115 165 R HA -0.113 4.227 4.340 -0.000 0.000 0.230 165 R C 2.235 178.541 176.300 0.010 0.000 1.111 165 R CA 1.343 57.453 56.100 0.015 0.000 0.976 165 R CB -0.293 30.042 30.300 0.059 0.000 0.870 165 R HN 0.554 nan 8.270 nan 0.000 0.445 166 Q N -0.169 119.636 119.800 0.007 0.000 2.167 166 Q HA -0.056 4.284 4.340 -0.000 0.000 0.202 166 Q C 2.125 178.121 176.000 -0.007 0.000 0.970 166 Q CA 0.951 56.756 55.803 0.002 0.000 0.855 166 Q CB 0.125 28.865 28.738 0.002 0.000 0.911 166 Q HN 0.180 nan 8.270 nan 0.000 0.438 167 R N 0.125 120.617 120.500 -0.014 0.000 2.062 167 R HA 0.039 4.379 4.340 -0.000 0.000 0.229 167 R C 0.457 176.747 176.300 -0.016 0.000 1.128 167 R CA 0.822 56.912 56.100 -0.017 0.000 0.960 167 R CB 0.106 30.392 30.300 -0.023 0.000 0.855 167 R HN 0.202 nan 8.270 nan 0.000 0.432 168 L N 1.852 123.065 121.223 -0.017 0.000 2.426 168 L HA 0.196 4.536 4.340 -0.000 0.000 0.255 168 L C 1.201 178.062 176.870 -0.016 0.000 1.080 168 L CA -0.329 54.499 54.840 -0.020 0.000 0.960 168 L CB 1.457 43.500 42.059 -0.025 0.000 1.326 168 L HN 0.165 nan 8.230 nan 0.000 0.441 169 T N -2.713 111.832 114.554 -0.014 0.000 3.007 169 T HA -0.077 4.273 4.350 -0.000 0.000 0.270 169 T C 1.418 176.108 174.700 -0.016 0.000 1.107 169 T CA 0.956 63.049 62.100 -0.011 0.000 1.118 169 T CB 0.228 69.090 68.868 -0.010 0.000 0.889 169 T HN 0.502 nan 8.240 nan 0.000 0.506 170 A N 0.157 122.963 122.820 -0.024 0.000 2.348 170 A HA 0.577 4.897 4.320 -0.000 0.000 0.224 170 A C 0.644 178.201 177.584 -0.044 0.000 1.227 170 A CA -0.532 51.485 52.037 -0.033 0.000 0.885 170 A CB -0.215 18.763 19.000 -0.036 0.000 0.933 170 A HN 0.476 nan 8.150 nan 0.000 0.506 171 L N 0.893 122.094 121.223 -0.036 0.000 2.367 171 L HA 0.280 4.620 4.340 -0.000 0.000 0.275 171 L C -0.071 176.786 176.870 -0.023 0.000 1.129 171 L CA 0.278 55.092 54.840 -0.043 0.000 0.839 171 L CB 0.456 42.495 42.059 -0.035 0.000 1.133 171 L HN 0.143 nan 8.230 nan 0.000 0.453 172 K N 4.180 124.554 120.400 -0.044 0.000 2.201 172 K HA 0.600 4.920 4.320 -0.000 0.000 0.278 172 K C -1.272 175.386 176.600 0.096 0.000 1.027 172 K CA -0.617 55.677 56.287 0.010 0.000 0.909 172 K CB 1.638 34.018 32.500 -0.200 0.000 1.062 172 K HN 0.421 nan 8.250 nan 0.000 0.465 173 V N 3.287 123.332 119.914 0.220 0.000 2.638 173 V HA 0.274 4.394 4.120 -0.000 0.000 0.306 173 V C -0.678 175.462 176.094 0.077 0.000 1.052 173 V CA -1.008 61.360 62.300 0.114 0.000 0.885 173 V CB 2.075 33.933 31.823 0.059 0.000 0.999 173 V HN 0.439 nan 8.190 nan 0.000 0.424 174 V N 4.725 124.647 119.914 0.013 0.000 2.370 174 V HA 0.388 4.508 4.120 -0.000 0.000 0.283 174 V C -0.287 175.813 176.094 0.010 0.000 1.023 174 V CA -0.399 61.857 62.300 -0.074 0.000 0.857 174 V CB 1.504 33.310 31.823 -0.029 0.000 0.985 174 V HN 0.789 nan 8.190 nan 0.000 0.443 175 F N 4.762 124.622 119.950 -0.149 0.000 2.464 175 F HA 0.299 4.826 4.527 -0.000 0.000 0.353 175 F C 0.971 176.647 175.800 -0.207 0.000 1.191 175 F CA -0.719 57.203 58.000 -0.130 0.000 1.147 175 F CB 0.371 39.340 39.000 -0.053 0.000 1.294 175 F HN 0.552 nan 8.300 nan 0.000 0.583 176 E N 4.162 124.376 120.200 0.024 0.000 2.390 176 E HA -0.034 4.316 4.350 -0.000 0.000 0.261 176 E C 0.081 176.437 176.600 -0.407 0.000 1.076 176 E CA -0.106 56.142 56.400 -0.254 0.000 0.905 176 E CB 0.247 29.708 29.700 -0.398 0.000 0.984 176 E HN 0.726 nan 8.360 nan 0.000 0.427 177 H N -1.281 117.711 119.070 -0.129 0.000 2.262 177 H HA -0.214 4.342 4.556 -0.000 0.000 0.319 177 H C 0.016 175.113 175.328 -0.386 0.000 0.947 177 H CA 0.425 56.330 56.048 -0.238 0.000 1.060 177 H CB -2.592 27.010 29.762 -0.266 0.000 1.605 177 H HN 0.444 nan 8.280 nan 0.000 0.346 178 I N -1.607 118.794 120.570 -0.280 0.000 2.696 178 I HA 0.401 4.571 4.170 -0.000 0.000 0.284 178 I C 1.046 176.916 176.117 -0.411 0.000 1.129 178 I CA 0.169 61.181 61.300 -0.480 0.000 1.410 178 I CB 1.522 39.145 38.000 -0.629 0.000 1.399 178 I HN 0.550 nan 8.210 nan 0.000 0.579 179 T N -0.344 113.961 114.554 -0.415 0.000 3.087 179 T HA 0.215 4.565 4.350 -0.000 0.000 0.283 179 T C 0.440 175.024 174.700 -0.194 0.000 0.956 179 T CA 0.307 62.186 62.100 -0.368 0.000 0.894 179 T CB -0.373 68.199 68.868 -0.492 0.000 1.160 179 T HN 0.904 nan 8.240 nan 0.000 0.532 180 T N -1.218 113.221 114.554 -0.192 0.000 2.907 180 T HA 0.526 4.876 4.350 -0.000 0.000 0.292 180 T C 0.780 175.529 174.700 0.082 0.000 1.043 180 T CA -0.872 61.161 62.100 -0.112 0.000 1.003 180 T CB 2.868 71.588 68.868 -0.246 0.000 1.084 180 T HN 0.000 nan 8.240 nan 0.000 0.483 181 K N 0.789 121.411 120.400 0.369 0.000 2.074 181 K HA -0.219 4.101 4.320 -0.000 0.000 0.209 181 K C 1.171 177.827 176.600 0.093 0.000 1.048 181 K CA 2.383 58.767 56.287 0.162 0.000 0.926 181 K CB -0.470 32.100 32.500 0.118 0.000 0.713 181 K HN 0.721 nan 8.250 nan 0.000 0.444 182 D N 0.126 120.597 120.400 0.119 0.000 2.116 182 D HA -0.199 4.441 4.640 -0.000 0.000 0.193 182 D C 1.793 178.141 176.300 0.080 0.000 0.998 182 D CA 1.760 55.812 54.000 0.087 0.000 0.836 182 D CB -0.128 40.717 40.800 0.075 0.000 0.951 182 D HN 0.390 nan 8.370 nan 0.000 0.449 183 A N 0.663 123.482 122.820 -0.001 0.000 1.897 183 A HA 0.109 4.428 4.320 -0.000 0.000 0.215 183 A C 2.252 179.797 177.584 -0.065 0.000 1.181 183 A CA 1.715 53.704 52.037 -0.080 0.000 0.620 183 A CB -0.885 17.789 19.000 -0.544 0.000 0.821 183 A HN 0.230 nan 8.150 nan 0.000 0.443 184 A N 0.291 123.053 122.820 -0.096 0.000 1.877 184 A HA -0.204 4.116 4.320 -0.000 0.000 0.216 184 A C 1.769 179.286 177.584 -0.112 0.000 1.186 184 A CA 1.979 53.945 52.037 -0.119 0.000 0.620 184 A CB -0.628 18.312 19.000 -0.099 0.000 0.822 184 A HN 0.448 nan 8.150 nan 0.000 0.443 185 D N -1.757 118.620 120.400 -0.039 0.000 2.117 185 D HA -0.151 4.488 4.640 -0.000 0.000 0.197 185 D C 1.691 177.995 176.300 0.008 0.000 0.987 185 D CA 1.513 55.495 54.000 -0.031 0.000 0.829 185 D CB -0.491 40.320 40.800 0.018 0.000 0.961 185 D HN 0.589 nan 8.370 nan 0.000 0.460 186 Y N 1.365 121.650 120.300 -0.026 0.000 2.181 186 Y HA -0.211 4.339 4.550 -0.000 0.000 0.288 186 Y C 2.191 178.098 175.900 0.011 0.000 1.146 186 Y CA 1.145 59.262 58.100 0.028 0.000 1.164 186 Y CB -0.256 38.279 38.460 0.125 0.000 0.982 186 Y HN -0.197 nan 8.280 nan 0.000 0.515 187 V N 0.653 120.584 119.914 0.030 0.000 2.379 187 V HA -0.235 3.885 4.120 -0.000 0.000 0.245 187 V C 2.507 178.440 176.094 -0.268 0.000 1.044 187 V CA 2.039 64.298 62.300 -0.068 0.000 1.036 187 V CB -0.682 31.131 31.823 -0.016 0.000 0.664 187 V HN 0.321 nan 8.190 nan 0.000 0.453 188 R N 0.308 120.530 120.500 -0.464 0.000 2.091 188 R HA -0.199 4.141 4.340 -0.000 0.000 0.238 188 R C 1.447 177.569 176.300 -0.296 0.000 1.136 188 R CA 2.055 57.736 56.100 -0.697 0.000 0.959 188 R CB -0.205 29.788 30.300 -0.511 0.000 0.856 188 R HN 0.463 nan 8.270 nan 0.000 0.437 189 D N -0.395 119.887 120.400 -0.198 0.000 2.328 189 D HA 0.104 4.744 4.640 -0.000 0.000 0.221 189 D C 0.479 176.697 176.300 -0.138 0.000 1.072 189 D CA 0.403 54.327 54.000 -0.126 0.000 0.850 189 D CB 0.462 41.199 40.800 -0.104 0.000 0.922 189 D HN 0.350 nan 8.370 nan 0.000 0.516 190 G N 0.512 109.217 108.800 -0.158 0.000 2.563 190 G HA2 0.297 4.257 3.960 -0.000 0.000 0.283 190 G HA3 0.297 4.257 3.960 -0.000 0.000 0.283 190 G C 0.451 175.336 174.900 -0.025 0.000 1.309 190 G CA -0.471 44.534 45.100 -0.159 0.000 1.022 190 G HN 0.192 nan 8.290 nan 0.000 0.501 191 N N -2.038 116.655 118.700 -0.013 0.000 2.643 191 N HA 0.249 4.989 4.740 -0.000 0.000 0.305 191 N C 0.539 176.093 175.510 0.074 0.000 1.283 191 N CA -0.600 52.467 53.050 0.027 0.000 0.946 191 N CB 0.498 38.990 38.487 0.008 0.000 1.149 191 N HN 0.343 nan 8.380 nan 0.000 0.600 192 E N -0.916 119.324 120.200 0.068 0.000 2.478 192 E HA 0.024 4.374 4.350 -0.000 0.000 0.198 192 E C 0.650 177.354 176.600 0.173 0.000 1.046 192 E CA 0.729 57.187 56.400 0.097 0.000 0.870 192 E CB -0.275 29.448 29.700 0.039 0.000 0.818 192 E HN 0.498 nan 8.360 nan 0.000 0.527 193 R N 0.193 120.778 120.500 0.141 0.000 2.334 193 R HA 0.248 4.588 4.340 -0.000 0.000 0.220 193 R C -0.328 176.156 176.300 0.307 0.000 0.917 193 R CA -0.134 56.073 56.100 0.179 0.000 1.073 193 R CB 0.182 30.516 30.300 0.057 0.000 1.056 193 R HN 0.023 nan 8.270 nan 0.000 0.506 194 L N 0.099 121.469 121.223 0.245 0.000 2.406 194 L HA 0.691 5.031 4.340 -0.000 0.000 0.272 194 L C -1.121 175.709 176.870 -0.067 0.000 0.980 194 L CA -0.663 54.236 54.840 0.098 0.000 0.831 194 L CB 1.681 43.772 42.059 0.054 0.000 1.253 194 L HN 0.017 nan 8.230 nan 0.000 0.406 195 A N 3.656 126.254 122.820 -0.371 0.000 2.483 195 A HA 1.070 5.390 4.320 -0.000 0.000 0.286 195 A C -1.278 176.074 177.584 -0.386 0.000 1.207 195 A CA -0.125 51.586 52.037 -0.543 0.000 0.764 195 A CB 1.642 19.915 19.000 -1.212 0.000 1.341 195 A HN 1.367 nan 8.150 nan 0.000 0.428 196 A N -0.540 121.964 122.820 -0.527 0.000 2.594 196 A HA 0.828 5.148 4.320 -0.000 0.000 0.295 196 A C -0.280 176.911 177.584 -0.655 0.000 1.071 196 A CA 0.159 51.950 52.037 -0.411 0.000 0.685 196 A CB 1.011 19.885 19.000 -0.211 0.000 1.285 196 A HN 1.956 nan 8.150 nan 0.000 0.405 197 T N -0.891 113.426 114.554 -0.395 0.000 2.925 197 T HA 0.820 5.170 4.350 -0.000 0.000 0.285 197 T C -0.397 174.270 174.700 -0.055 0.000 1.021 197 T CA -0.526 61.424 62.100 -0.249 0.000 1.042 197 T CB 0.916 69.754 68.868 -0.049 0.000 1.037 197 T HN 0.567 nan 8.240 nan 0.000 0.481 198 I N 1.988 122.633 120.570 0.125 0.000 2.569 198 I HA 0.368 4.538 4.170 -0.000 0.000 0.290 198 I C 0.627 176.988 176.117 0.407 0.000 1.088 198 I CA -1.042 60.394 61.300 0.228 0.000 1.047 198 I CB 2.646 40.795 38.000 0.250 0.000 1.237 198 I HN 0.958 nan 8.210 nan 0.000 0.421 199 T N 1.955 116.704 114.554 0.325 0.000 2.849 199 T HA 0.342 4.692 4.350 -0.000 0.000 0.284 199 T C -1.732 173.070 174.700 0.170 0.000 1.004 199 T CA -1.553 60.712 62.100 0.274 0.000 1.021 199 T CB 1.456 70.421 68.868 0.162 0.000 1.013 199 T HN 0.392 nan 8.240 nan 0.000 0.527 200 P HA -0.129 nan 4.420 nan 0.000 0.219 200 P C 1.641 178.821 177.300 -0.200 0.000 1.150 200 P CA 1.021 63.881 63.100 -0.400 0.000 0.814 200 P CB 0.044 31.341 31.700 -0.671 0.000 0.787 201 Q N 0.272 119.905 119.800 -0.278 0.000 2.167 201 Q HA -0.185 4.155 4.340 -0.000 0.000 0.202 201 Q C 1.606 177.577 176.000 -0.048 0.000 0.970 201 Q CA 1.658 57.428 55.803 -0.056 0.000 0.855 201 Q CB -1.638 27.019 28.738 -0.135 0.000 0.911 201 Q HN 0.412 nan 8.270 nan 0.000 0.438 202 H N 0.271 119.360 119.070 0.033 0.000 2.524 202 H HA 0.162 4.718 4.556 -0.000 0.000 0.282 202 H C 1.870 177.216 175.328 0.029 0.000 1.016 202 H CA 0.832 56.909 56.048 0.048 0.000 1.270 202 H CB 0.258 30.031 29.762 0.018 0.000 1.394 202 H HN 0.114 nan 8.280 nan 0.000 0.568 203 L N -0.731 120.541 121.223 0.082 0.000 2.202 203 L HA 0.003 4.343 4.340 -0.000 0.000 0.205 203 L C 1.890 178.703 176.870 -0.096 0.000 1.083 203 L CA 0.664 55.505 54.840 0.001 0.000 0.790 203 L CB -0.037 42.022 42.059 -0.001 0.000 0.942 203 L HN 0.324 nan 8.230 nan 0.000 0.452 204 M N -1.438 118.028 119.600 -0.225 0.000 2.388 204 M HA 0.075 4.555 4.480 -0.000 0.000 0.265 204 M C -0.105 175.779 176.300 -0.694 0.000 1.088 204 M CA 1.209 56.169 55.300 -0.567 0.000 1.134 204 M CB 0.354 32.381 32.600 -0.954 0.000 1.384 204 M HN -0.022 nan 8.290 nan 0.000 0.447 205 F N -0.374 119.537 119.950 -0.065 0.000 2.620 205 F HA 0.344 4.870 4.527 -0.000 0.000 0.320 205 F C -0.098 175.804 175.800 0.170 0.000 1.069 205 F CA -1.359 56.575 58.000 -0.111 0.000 0.953 205 F CB 1.385 40.300 39.000 -0.143 0.000 1.322 205 F HN 0.028 nan 8.300 nan 0.000 0.479 206 N N -1.017 118.068 118.700 0.641 0.000 0.000 206 N HA 0.371 5.111 4.740 -0.000 0.000 0.000 206 N C 0.319 176.026 175.510 0.328 0.000 0.000 206 N CA -1.094 52.187 53.050 0.385 0.000 0.000 206 N CB 0.871 39.518 38.487 0.268 0.000 0.000 206 N HN 0.574 nan 8.380 nan 0.000 0.000 207 R N -0.539 120.095 120.500 0.224 0.000 2.170 207 R HA -0.129 4.211 4.340 -0.000 0.000 0.242 207 R C 0.366 176.724 176.300 0.096 0.000 1.145 207 R CA 1.498 57.708 56.100 0.184 0.000 0.984 207 R CB -0.870 29.538 30.300 0.180 0.000 0.869 207 R HN 0.449 nan 8.270 nan 0.000 0.455 208 N N 1.045 119.754 118.700 0.014 0.000 2.149 208 N HA -0.146 4.594 4.740 -0.000 0.000 0.188 208 N C 1.345 176.788 175.510 -0.112 0.000 1.019 208 N CA 1.600 54.596 53.050 -0.091 0.000 0.857 208 N CB -0.406 37.965 38.487 -0.193 0.000 0.997 208 N HN 0.545 nan 8.380 nan 0.000 0.426 209 H N -0.822 118.262 119.070 0.024 0.000 2.491 209 H HA 0.074 4.630 4.556 -0.000 0.000 0.290 209 H C 1.898 177.162 175.328 -0.107 0.000 1.050 209 H CA 0.945 56.956 56.048 -0.062 0.000 1.309 209 H CB 0.019 29.695 29.762 -0.144 0.000 1.392 209 H HN 0.200 nan 8.280 nan 0.000 0.554 210 M N -0.083 119.557 119.600 0.066 0.000 2.447 210 M HA 0.029 4.508 4.480 -0.000 0.000 0.264 210 M C 0.465 176.783 176.300 0.031 0.000 1.095 210 M CA 1.427 56.752 55.300 0.042 0.000 1.125 210 M CB 0.495 33.154 32.600 0.099 0.000 1.389 210 M HN 0.264 nan 8.290 nan 0.000 0.459 211 L N -1.191 120.047 121.223 0.024 0.000 2.993 211 L HA 0.288 4.628 4.340 -0.000 0.000 0.264 211 L C -0.153 176.712 176.870 -0.009 0.000 1.154 211 L CA -0.509 54.339 54.840 0.014 0.000 0.972 211 L CB 1.274 43.354 42.059 0.035 0.000 1.373 211 L HN -0.172 nan 8.230 nan 0.000 0.564 212 V N 1.379 121.279 119.914 -0.024 0.000 2.432 212 V HA 0.500 4.620 4.120 -0.000 0.000 0.275 212 V C 1.201 177.281 176.094 -0.024 0.000 1.043 212 V CA 0.496 62.777 62.300 -0.032 0.000 0.925 212 V CB 0.669 32.459 31.823 -0.055 0.000 0.985 212 V HN 0.524 nan 8.190 nan 0.000 0.466 213 G N 3.464 112.253 108.800 -0.019 0.000 2.143 213 G HA2 0.158 4.118 3.960 -0.000 0.000 0.249 213 G HA3 0.158 4.118 3.960 -0.000 0.000 0.249 213 G C 0.536 175.429 174.900 -0.011 0.000 0.981 213 G CA -0.073 45.019 45.100 -0.014 0.000 0.665 213 G HN 2.075 nan 8.290 nan 0.000 0.528 214 G N -2.702 106.090 108.800 -0.013 0.000 2.337 214 G HA2 0.480 4.440 3.960 -0.000 0.000 0.310 214 G HA3 0.480 4.440 3.960 -0.000 0.000 0.310 214 G C -0.909 173.981 174.900 -0.016 0.000 1.534 214 G CA 0.220 45.312 45.100 -0.014 0.000 0.982 214 G HN 1.648 nan 8.290 nan 0.000 0.672 215 V N 1.013 120.913 119.914 -0.023 0.000 2.394 215 V HA 0.763 4.882 4.120 -0.000 0.000 0.282 215 V C 0.260 176.332 176.094 -0.036 0.000 1.031 215 V CA -0.782 61.500 62.300 -0.031 0.000 0.881 215 V CB 0.963 32.757 31.823 -0.049 0.000 0.982 215 V HN 0.673 nan 8.190 nan 0.000 0.451 216 R N 8.003 128.487 120.500 -0.027 0.000 2.332 216 R HA 0.346 4.686 4.340 -0.000 0.000 0.306 216 R C -1.899 174.384 176.300 -0.029 0.000 1.117 216 R CA -1.625 54.462 56.100 -0.022 0.000 1.108 216 R CB 1.224 31.514 30.300 -0.017 0.000 1.126 216 R HN 0.613 nan 8.270 nan 0.000 0.548 217 P HA -0.154 nan 4.420 nan 0.000 0.223 217 P C 0.468 177.692 177.300 -0.126 0.000 1.151 217 P CA 1.091 64.107 63.100 -0.140 0.000 0.787 217 P CB 0.256 31.800 31.700 -0.260 0.000 0.788 218 H N -0.536 118.578 119.070 0.073 0.000 2.546 218 H HA 0.123 4.679 4.556 -0.000 0.000 0.277 218 H C 1.779 177.174 175.328 0.112 0.000 1.004 218 H CA 0.705 56.813 56.048 0.100 0.000 1.231 218 H CB -0.219 29.593 29.762 0.084 0.000 1.382 218 H HN 0.242 nan 8.280 nan 0.000 0.580 219 L N -0.055 121.252 121.223 0.140 0.000 2.607 219 L HA 0.027 4.367 4.340 -0.000 0.000 0.228 219 L C 0.260 177.195 176.870 0.107 0.000 1.123 219 L CA -0.239 54.658 54.840 0.094 0.000 0.890 219 L CB -0.002 42.042 42.059 -0.024 0.000 1.103 219 L HN 0.089 nan 8.230 nan 0.000 0.468 220 Y N 2.092 122.386 120.300 -0.009 0.000 2.393 220 Y HA 0.339 4.889 4.550 -0.000 0.000 0.338 220 Y C 0.172 176.066 175.900 -0.011 0.000 1.029 220 Y CA -1.345 56.741 58.100 -0.022 0.000 1.239 220 Y CB 0.371 38.798 38.460 -0.054 0.000 1.170 220 Y HN 0.208 nan 8.280 nan 0.000 0.515 221 C N 5.491 124.484 119.300 -0.512 0.000 3.321 221 C HA 0.744 5.204 4.460 -0.000 0.000 0.329 221 C C -1.549 173.192 174.990 -0.415 0.000 1.394 221 C CA -1.628 57.146 59.018 -0.407 0.000 1.291 221 C CB 0.828 28.461 27.740 -0.179 0.000 1.606 221 C HN 0.826 nan 8.230 nan 0.000 0.463 222 L N 1.470 122.529 121.223 -0.273 0.000 2.334 222 L HA 0.622 4.962 4.340 -0.000 0.000 0.276 222 L C -2.310 174.377 176.870 -0.305 0.000 1.014 222 L CA -1.706 53.014 54.840 -0.200 0.000 0.815 222 L CB 2.109 44.129 42.059 -0.065 0.000 1.268 222 L HN 0.481 nan 8.230 nan 0.000 0.428 223 P HA 0.129 nan 4.420 nan 0.000 0.272 223 P C -0.254 176.990 177.300 -0.094 0.000 1.223 223 P CA -0.261 62.696 63.100 -0.240 0.000 0.784 223 P CB 0.761 32.270 31.700 -0.318 0.000 0.923 224 I N 2.382 122.884 120.570 -0.114 0.000 2.752 224 I HA -0.037 4.133 4.170 -0.000 0.000 0.287 224 I C 0.217 176.414 176.117 0.133 0.000 1.188 224 I CA -0.146 61.116 61.300 -0.063 0.000 1.427 224 I CB 0.210 38.059 38.000 -0.251 0.000 1.365 224 I HN 0.164 nan 8.210 nan 0.000 0.585 225 L N 7.903 129.254 121.223 0.213 0.000 2.559 225 L HA -0.032 4.308 4.340 -0.000 0.000 0.282 225 L C 0.366 177.458 176.870 0.370 0.000 1.232 225 L CA 0.486 55.505 54.840 0.298 0.000 0.885 225 L CB -0.232 41.966 42.059 0.233 0.000 1.131 225 L HN 0.595 nan 8.230 nan 0.000 0.498 226 K N 3.069 123.659 120.400 0.316 0.000 2.288 226 K HA 0.442 4.762 4.320 -0.000 0.000 0.234 226 K C -0.305 176.448 176.600 0.254 0.000 1.037 226 K CA -0.913 55.552 56.287 0.296 0.000 0.914 226 K CB 0.885 33.460 32.500 0.124 0.000 1.197 226 K HN 0.508 nan 8.250 nan 0.000 0.471 227 R N 0.826 121.478 120.500 0.254 0.000 2.738 227 R HA 0.022 4.362 4.340 -0.000 0.000 0.268 227 R C 0.994 177.379 176.300 0.141 0.000 1.062 227 R CA -0.001 56.184 56.100 0.141 0.000 1.158 227 R CB -0.006 30.329 30.300 0.057 0.000 1.046 227 R HN 0.591 nan 8.270 nan 0.000 0.493 228 N N 3.294 122.034 118.700 0.068 0.000 2.132 228 N HA -0.286 4.453 4.740 -0.000 0.000 0.191 228 N C 1.698 177.212 175.510 0.007 0.000 1.015 228 N CA 2.378 55.463 53.050 0.058 0.000 0.864 228 N CB -0.850 37.656 38.487 0.031 0.000 1.006 228 N HN 0.888 nan 8.380 nan 0.000 0.430 229 I N -2.287 118.233 120.570 -0.082 0.000 2.335 229 I HA -0.219 3.951 4.170 -0.000 0.000 0.251 229 I C 1.922 177.916 176.117 -0.206 0.000 1.129 229 I CA 1.405 62.599 61.300 -0.177 0.000 1.402 229 I CB -0.515 37.326 38.000 -0.265 0.000 1.069 229 I HN 0.011 nan 8.210 nan 0.000 0.424 230 H N 0.962 120.044 119.070 0.019 0.000 2.333 230 H HA -0.125 4.431 4.556 -0.000 0.000 0.302 230 H C 2.207 177.545 175.328 0.017 0.000 1.075 230 H CA 1.874 57.930 56.048 0.015 0.000 1.348 230 H CB -0.422 29.358 29.762 0.030 0.000 1.393 230 H HN 0.560 nan 8.280 nan 0.000 0.509 231 Q N 0.724 120.619 119.800 0.159 0.000 2.077 231 Q HA -0.196 4.144 4.340 -0.000 0.000 0.206 231 Q C 2.020 178.046 176.000 0.045 0.000 0.989 231 Q CA 1.442 57.313 55.803 0.113 0.000 0.853 231 Q CB 0.236 29.053 28.738 0.133 0.000 0.907 231 Q HN 0.348 nan 8.270 nan 0.000 0.418 232 Q N -0.215 119.597 119.800 0.020 0.000 2.084 232 Q HA -0.114 4.226 4.340 -0.000 0.000 0.202 232 Q C 2.015 177.998 176.000 -0.028 0.000 0.978 232 Q CA 1.440 57.235 55.803 -0.013 0.000 0.844 232 Q CB -0.515 28.210 28.738 -0.022 0.000 0.898 232 Q HN 0.507 nan 8.270 nan 0.000 0.426 233 A N 0.856 123.661 122.820 -0.024 0.000 1.908 233 A HA -0.157 4.163 4.320 -0.000 0.000 0.218 233 A C 2.263 179.822 177.584 -0.042 0.000 1.181 233 A CA 1.229 53.247 52.037 -0.032 0.000 0.627 233 A CB -0.722 18.269 19.000 -0.014 0.000 0.818 233 A HN 0.325 nan 8.150 nan 0.000 0.445 234 L N -1.353 119.855 121.223 -0.025 0.000 2.056 234 L HA -0.171 4.169 4.340 -0.000 0.000 0.207 234 L C 2.872 179.696 176.870 -0.076 0.000 1.078 234 L CA 1.485 56.301 54.840 -0.040 0.000 0.749 234 L CB -0.496 41.560 42.059 -0.005 0.000 0.901 234 L HN 0.335 nan 8.230 nan 0.000 0.433 235 R N 0.125 120.576 120.500 -0.081 0.000 2.081 235 R HA -0.168 4.172 4.340 -0.000 0.000 0.235 235 R C 2.203 178.411 176.300 -0.153 0.000 1.131 235 R CA 1.479 57.495 56.100 -0.142 0.000 0.960 235 R CB -0.274 29.962 30.300 -0.108 0.000 0.856 235 R HN 0.436 nan 8.270 nan 0.000 0.436 236 E N 0.521 120.663 120.200 -0.097 0.000 2.110 236 E HA -0.205 4.145 4.350 -0.000 0.000 0.193 236 E C 1.929 178.481 176.600 -0.079 0.000 0.988 236 E CA 0.933 57.286 56.400 -0.079 0.000 0.804 236 E CB -0.100 29.566 29.700 -0.057 0.000 0.745 236 E HN 0.112 nan 8.360 nan 0.000 0.458 237 L N 1.029 122.200 121.223 -0.085 0.000 2.017 237 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 237 L C 2.446 179.302 176.870 -0.023 0.000 1.073 237 L CA 1.547 56.344 54.840 -0.072 0.000 0.745 237 L CB -0.515 41.487 42.059 -0.096 0.000 0.894 237 L HN 0.127 nan 8.230 nan 0.000 0.432 238 V N -2.363 117.493 119.914 -0.096 0.000 2.427 238 V HA -0.058 4.062 4.120 -0.000 0.000 0.248 238 V C 2.458 178.465 176.094 -0.144 0.000 1.051 238 V CA 1.364 63.585 62.300 -0.133 0.000 1.048 238 V CB -1.805 29.740 31.823 -0.463 0.000 0.666 238 V HN 0.420 nan 8.190 nan 0.000 0.456 239 A N 1.586 124.279 122.820 -0.211 0.000 2.067 239 A HA -0.094 4.226 4.320 -0.000 0.000 0.219 239 A C 2.494 180.126 177.584 0.080 0.000 1.158 239 A CA 1.952 53.950 52.037 -0.065 0.000 0.661 239 A CB -0.881 18.063 19.000 -0.093 0.000 0.801 239 A HN 0.971 nan 8.150 nan 0.000 0.452 240 S N -1.787 113.919 115.700 0.010 0.000 2.481 240 S HA 0.284 4.754 4.470 -0.000 0.000 0.231 240 S C 1.597 176.089 174.600 -0.181 0.000 0.996 240 S CA 1.234 59.432 58.200 -0.004 0.000 0.942 240 S CB -0.462 62.750 63.200 0.019 0.000 0.768 240 S HN 1.882 nan 8.310 nan 0.000 0.520 241 G N 0.498 109.080 108.800 -0.364 0.000 2.176 241 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.253 241 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.253 241 G C -0.055 174.746 174.900 -0.166 0.000 0.979 241 G CA -0.031 44.635 45.100 -0.723 0.000 0.641 241 G HN 0.692 nan 8.290 nan 0.000 0.530 242 F N 2.772 122.651 119.950 -0.119 0.000 2.604 242 F HA 0.262 4.789 4.527 -0.000 0.000 0.393 242 F C 1.293 177.099 175.800 0.010 0.000 1.043 242 F CA 0.409 58.384 58.000 -0.042 0.000 1.227 242 F CB 0.614 39.596 39.000 -0.029 0.000 1.016 242 F HN 0.221 nan 8.300 nan 0.000 0.556 243 N N 4.994 123.256 118.700 -0.730 0.000 2.270 243 N HA 0.018 4.758 4.740 -0.000 0.000 0.198 243 N C 0.313 175.571 175.510 -0.420 0.000 1.117 243 N CA 0.278 53.085 53.050 -0.406 0.000 0.845 243 N CB -0.126 38.221 38.487 -0.233 0.000 0.980 243 N HN 0.723 nan 8.380 nan 0.000 0.486 244 R N 0.152 120.145 120.500 -0.846 0.000 2.696 244 R HA 0.293 4.633 4.340 -0.000 0.000 0.355 244 R C -0.785 175.437 176.300 -0.131 0.000 1.138 244 R CA -0.189 55.707 56.100 -0.341 0.000 1.059 244 R CB 0.942 31.069 30.300 -0.287 0.000 1.380 244 R HN 0.038 nan 8.270 nan 0.000 0.578 245 V N 1.342 121.251 119.914 -0.008 0.000 2.680 245 V HA 0.709 4.829 4.120 -0.000 0.000 0.309 245 V C -1.412 174.687 176.094 0.008 0.000 1.052 245 V CA -0.717 61.560 62.300 -0.039 0.000 0.908 245 V CB 1.431 33.409 31.823 0.259 0.000 1.001 245 V HN 0.249 nan 8.190 nan 0.000 0.431 246 F N 3.383 123.226 119.950 -0.179 0.000 2.711 246 F HA 0.559 5.086 4.527 -0.000 0.000 0.313 246 F C -0.961 174.300 175.800 -0.898 0.000 1.141 246 F CA -1.367 56.225 58.000 -0.679 0.000 0.941 246 F CB 1.445 40.169 39.000 -0.459 0.000 1.349 246 F HN 0.510 nan 8.300 nan 0.000 0.464 247 L N 1.853 122.508 121.223 -0.948 0.000 2.534 247 L HA 0.571 4.911 4.340 -0.000 0.000 0.271 247 L C -0.021 176.898 176.870 0.082 0.000 1.178 247 L CA 0.414 54.892 54.840 -0.603 0.000 0.907 247 L CB 0.051 41.825 42.059 -0.476 0.000 1.164 247 L HN 0.973 nan 8.230 nan 0.000 0.482 248 G N 1.871 110.764 108.800 0.154 0.000 2.753 248 G HA2 0.303 4.262 3.960 -0.000 0.000 0.282 248 G HA3 0.303 4.262 3.960 -0.000 0.000 0.282 248 G C 0.546 175.569 174.900 0.204 0.000 1.512 248 G CA 0.247 45.479 45.100 0.220 0.000 1.076 248 G HN 0.716 nan 8.290 nan 0.000 0.545 249 T N -0.380 114.266 114.554 0.154 0.000 2.904 249 T HA -0.034 4.316 4.350 -0.000 0.000 0.267 249 T C 1.196 175.921 174.700 0.042 0.000 1.059 249 T CA 1.187 63.362 62.100 0.125 0.000 1.137 249 T CB -0.172 68.720 68.868 0.039 0.000 0.879 249 T HN 0.622 nan 8.240 nan 0.000 0.467 250 D N 1.039 121.459 120.400 0.033 0.000 2.751 250 D HA -0.170 4.470 4.640 -0.000 0.000 0.233 250 D C -0.149 176.269 176.300 0.195 0.000 1.149 250 D CA 0.686 54.737 54.000 0.084 0.000 0.682 250 D CB -1.785 38.967 40.800 -0.081 0.000 1.068 250 D HN 0.568 nan 8.370 nan 0.000 0.429 251 S N -0.394 115.408 115.700 0.169 0.000 2.596 251 S HA 0.399 4.869 4.470 -0.000 0.000 0.298 251 S C 0.203 174.988 174.600 0.308 0.000 1.255 251 S CA 0.487 58.797 58.200 0.184 0.000 1.083 251 S CB 0.275 63.568 63.200 0.155 0.000 0.837 251 S HN 0.644 nan 8.310 nan 0.000 0.499 252 A N 7.344 130.306 122.820 0.237 0.000 3.127 252 A HA 0.510 4.830 4.320 -0.000 0.000 0.319 252 A C -2.840 174.734 177.584 -0.016 0.000 1.104 252 A CA -1.262 50.831 52.037 0.094 0.000 0.802 252 A CB 0.827 19.828 19.000 0.002 0.000 1.193 252 A HN 0.634 nan 8.150 nan 0.000 0.479 253 P HA 0.328 nan 4.420 nan 0.000 0.275 253 P C -0.923 176.117 177.300 -0.434 0.000 1.227 253 P CA 0.499 63.493 63.100 -0.177 0.000 0.781 253 P CB 0.741 32.203 31.700 -0.396 0.000 0.906 254 H N 0.224 119.276 119.070 -0.031 0.000 2.806 254 H HA 0.419 4.975 4.556 -0.000 0.000 0.367 254 H C -0.051 175.242 175.328 -0.060 0.000 1.136 254 H CA -0.766 55.252 56.048 -0.049 0.000 1.178 254 H CB 2.308 32.051 29.762 -0.032 0.000 1.718 254 H HN 0.497 nan 8.280 nan 0.000 0.540 255 A N 1.970 124.803 122.820 0.022 0.000 2.520 255 A HA -0.021 4.299 4.320 -0.000 0.000 0.235 255 A C 1.788 179.371 177.584 -0.002 0.000 1.065 255 A CA 0.150 52.182 52.037 -0.007 0.000 0.764 255 A CB 0.179 19.165 19.000 -0.023 0.000 1.002 255 A HN 0.942 nan 8.150 nan 0.000 0.502 256 R N 0.646 121.200 120.500 0.091 0.000 2.113 256 R HA -0.223 4.117 4.340 -0.000 0.000 0.244 256 R C 1.938 178.296 176.300 0.096 0.000 1.142 256 R CA 2.275 58.464 56.100 0.149 0.000 0.953 256 R CB -0.450 29.944 30.300 0.157 0.000 0.860 256 R HN 1.043 nan 8.270 nan 0.000 0.438 257 H N -1.140 117.969 119.070 0.065 0.000 2.545 257 H HA 0.034 4.589 4.556 -0.000 0.000 0.282 257 H C 1.037 176.377 175.328 0.021 0.000 1.020 257 H CA 0.575 56.645 56.048 0.037 0.000 1.243 257 H CB 0.043 29.822 29.762 0.028 0.000 1.377 257 H HN 0.107 nan 8.280 nan 0.000 0.581 258 R N 0.654 120.889 120.500 -0.442 0.000 2.223 258 R HA 0.107 4.447 4.340 -0.000 0.000 0.198 258 R C 1.868 178.060 176.300 -0.181 0.000 0.984 258 R CA 0.066 55.978 56.100 -0.314 0.000 1.018 258 R CB 0.203 30.305 30.300 -0.329 0.000 0.945 258 R HN 0.246 nan 8.270 nan 0.000 0.479 259 K N 0.907 121.237 120.400 -0.116 0.000 2.128 259 K HA 0.048 4.368 4.320 -0.000 0.000 0.202 259 K C 0.378 176.877 176.600 -0.168 0.000 1.050 259 K CA 0.722 56.929 56.287 -0.134 0.000 0.966 259 K CB 0.357 32.801 32.500 -0.093 0.000 0.759 259 K HN 0.228 nan 8.250 nan 0.000 0.454 260 E N 2.026 122.169 120.200 -0.095 0.000 2.427 260 E HA 0.081 4.431 4.350 -0.000 0.000 0.259 260 E C -0.380 176.200 176.600 -0.033 0.000 1.267 260 E CA -0.333 56.026 56.400 -0.068 0.000 1.425 260 E CB 0.513 30.217 29.700 0.006 0.000 1.482 260 E HN 0.132 nan 8.360 nan 0.000 0.460 261 S N -0.958 114.705 115.700 -0.060 0.000 2.810 261 S HA 0.268 4.738 4.470 -0.000 0.000 0.315 261 S C 1.146 175.709 174.600 -0.060 0.000 1.138 261 S CA -0.413 57.764 58.200 -0.039 0.000 0.889 261 S CB 1.304 64.485 63.200 -0.030 0.000 1.236 261 S HN 0.157 nan 8.310 nan 0.000 0.548 262 S N -1.287 114.385 115.700 -0.047 0.000 2.515 262 S HA 0.047 4.517 4.470 -0.000 0.000 0.231 262 S C 0.702 175.256 174.600 -0.078 0.000 0.987 262 S CA 0.334 58.501 58.200 -0.056 0.000 0.936 262 S CB -0.888 62.290 63.200 -0.037 0.000 0.766 262 S HN 0.929 nan 8.310 nan 0.000 0.528 263 C N 2.544 121.793 119.300 -0.085 0.000 3.287 263 C HA 0.688 5.147 4.460 -0.000 0.000 0.260 263 C C 0.773 175.689 174.990 -0.124 0.000 1.133 263 C CA -0.807 58.147 59.018 -0.106 0.000 1.402 263 C CB -0.612 27.083 27.740 -0.074 0.000 1.832 263 C HN 0.582 nan 8.230 nan 0.000 0.509 264 G N 3.166 111.863 108.800 -0.171 0.000 2.398 264 G HA2 0.381 4.341 3.960 -0.000 0.000 0.246 264 G HA3 0.381 4.341 3.960 -0.000 0.000 0.246 264 G C 0.366 175.201 174.900 -0.108 0.000 1.289 264 G CA 0.042 45.043 45.100 -0.164 0.000 0.869 264 G HN 0.920 nan 8.290 nan 0.000 0.543 265 C N 1.415 120.604 119.300 -0.186 0.000 2.652 265 C HA 0.530 4.990 4.460 -0.000 0.000 0.412 265 C C 1.314 176.229 174.990 -0.125 0.000 1.294 265 C CA -0.338 58.500 59.018 -0.299 0.000 2.127 265 C CB 0.035 27.231 27.740 -0.907 0.000 2.691 265 C HN 0.920 nan 8.230 nan 0.000 0.615 266 A N 2.285 125.064 122.820 -0.068 0.000 2.366 266 A HA 0.693 5.013 4.320 -0.000 0.000 0.272 266 A C 0.480 178.069 177.584 0.010 0.000 1.135 266 A CA 0.508 52.445 52.037 -0.166 0.000 0.804 266 A CB -0.210 18.558 19.000 -0.387 0.000 1.064 266 A HN 1.996 nan 8.150 nan 0.000 0.499 267 G N 0.021 108.844 108.800 0.038 0.000 2.397 267 G HA2 0.329 4.289 3.960 -0.000 0.000 0.453 267 G HA3 0.329 4.289 3.960 -0.000 0.000 0.453 267 G C -0.915 174.095 174.900 0.183 0.000 1.579 267 G CA -0.485 44.692 45.100 0.130 0.000 0.906 267 G HN 1.124 nan 8.290 nan 0.000 0.675 268 C N 1.647 121.019 119.300 0.120 0.000 2.329 268 C HA 0.621 5.081 4.460 -0.000 0.000 0.329 268 C C 0.292 175.399 174.990 0.195 0.000 1.275 268 C CA -0.513 58.596 59.018 0.151 0.000 1.726 268 C CB 0.618 28.357 27.740 -0.002 0.000 2.291 268 C HN 0.680 nan 8.230 nan 0.000 0.514 269 F N 5.466 125.468 119.950 0.087 0.000 2.451 269 F HA 0.285 4.812 4.527 -0.000 0.000 0.356 269 F C 0.963 176.797 175.800 0.056 0.000 1.178 269 F CA -0.891 57.135 58.000 0.043 0.000 1.210 269 F CB -0.135 38.876 39.000 0.017 0.000 1.504 269 F HN 0.719 nan 8.300 nan 0.000 0.598 270 N N 2.847 121.397 118.700 -0.250 0.000 2.205 270 N HA 0.123 4.863 4.740 -0.000 0.000 0.201 270 N C 1.423 176.760 175.510 -0.288 0.000 1.128 270 N CA 0.533 53.420 53.050 -0.272 0.000 0.867 270 N CB -0.344 37.840 38.487 -0.506 0.000 0.996 270 N HN 0.338 nan 8.380 nan 0.000 0.503 271 A N 1.702 124.267 122.820 -0.424 0.000 1.917 271 A HA -0.055 4.265 4.320 -0.000 0.000 0.219 271 A C -0.157 177.363 177.584 -0.107 0.000 1.182 271 A CA 1.429 53.352 52.037 -0.191 0.000 0.633 271 A CB -1.535 17.418 19.000 -0.078 0.000 0.819 271 A HN 0.323 nan 8.150 nan 0.000 0.448 272 P HA -0.061 nan 4.420 nan 0.000 0.220 272 P C 1.086 178.406 177.300 0.034 0.000 1.148 272 P CA 1.966 65.012 63.100 -0.090 0.000 0.803 272 P CB -0.026 31.480 31.700 -0.323 0.000 0.782 273 T N -6.218 108.357 114.554 0.035 0.000 3.058 273 T HA 0.488 4.838 4.350 -0.000 0.000 0.278 273 T C 1.581 176.387 174.700 0.177 0.000 0.974 273 T CA 0.324 62.499 62.100 0.126 0.000 0.893 273 T CB -0.381 68.570 68.868 0.139 0.000 1.138 273 T HN -0.074 nan 8.240 nan 0.000 0.529 274 A N 2.029 124.931 122.820 0.138 0.000 1.865 274 A HA 0.103 4.423 4.320 -0.000 0.000 0.217 274 A C 2.146 179.836 177.584 0.178 0.000 1.191 274 A CA 1.572 53.644 52.037 0.058 0.000 0.623 274 A CB -0.933 18.116 19.000 0.081 0.000 0.826 274 A HN 0.421 nan 8.150 nan 0.000 0.444 275 L N 0.037 121.482 121.223 0.370 0.000 2.017 275 L HA -0.056 4.284 4.340 -0.000 0.000 0.208 275 L C 2.472 179.579 176.870 0.394 0.000 1.073 275 L CA 2.370 57.501 54.840 0.484 0.000 0.745 275 L CB -0.999 41.241 42.059 0.301 0.000 0.894 275 L HN 0.332 nan 8.230 nan 0.000 0.432 276 G N -2.088 106.868 108.800 0.261 0.000 2.422 276 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.218 276 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.218 276 G C 1.578 176.590 174.900 0.186 0.000 1.140 276 G CA 0.848 46.084 45.100 0.228 0.000 0.775 276 G HN 0.474 nan 8.290 nan 0.000 0.545 277 S N -0.011 115.781 115.700 0.154 0.000 2.356 277 S HA -0.107 4.363 4.470 -0.000 0.000 0.223 277 S C 1.984 176.634 174.600 0.083 0.000 1.032 277 S CA 1.010 59.259 58.200 0.082 0.000 1.005 277 S CB -0.498 62.751 63.200 0.081 0.000 0.867 277 S HN 0.555 nan 8.310 nan 0.000 0.449 278 Y N 1.706 122.156 120.300 0.249 0.000 2.114 278 Y HA -0.274 4.276 4.550 -0.000 0.000 0.282 278 Y C 2.791 178.838 175.900 0.245 0.000 1.165 278 Y CA 0.856 59.171 58.100 0.359 0.000 1.148 278 Y CB -0.506 38.303 38.460 0.581 0.000 0.972 278 Y HN 0.300 nan 8.280 nan 0.000 0.504 279 A N -0.336 122.520 122.820 0.061 0.000 1.902 279 A HA -0.217 4.103 4.320 -0.000 0.000 0.217 279 A C 2.225 179.528 177.584 -0.467 0.000 1.181 279 A CA 2.281 53.812 52.037 -0.845 0.000 0.623 279 A CB -1.275 16.930 19.000 -1.324 0.000 0.818 279 A HN 0.425 nan 8.150 nan 0.000 0.443 280 T N -0.286 114.212 114.554 -0.093 0.000 2.720 280 T HA -0.139 4.211 4.350 -0.000 0.000 0.268 280 T C 1.877 176.610 174.700 0.056 0.000 1.037 280 T CA 1.671 63.843 62.100 0.121 0.000 1.144 280 T CB -0.444 68.526 68.868 0.169 0.000 0.864 280 T HN 0.173 nan 8.240 nan 0.000 0.444 281 V N 0.510 120.452 119.914 0.046 0.000 2.295 281 V HA -0.110 4.010 4.120 -0.000 0.000 0.246 281 V C 2.088 178.154 176.094 -0.046 0.000 1.049 281 V CA 1.619 63.910 62.300 -0.015 0.000 1.024 281 V CB -0.743 31.053 31.823 -0.043 0.000 0.648 281 V HN 0.399 nan 8.190 nan 0.000 0.447 282 F N 0.397 120.301 119.950 -0.077 0.000 2.171 282 F HA -0.146 4.381 4.527 -0.000 0.000 0.300 282 F C 2.502 178.256 175.800 -0.078 0.000 1.090 282 F CA 1.971 59.929 58.000 -0.070 0.000 1.293 282 F CB -0.282 38.681 39.000 -0.062 0.000 1.013 282 F HN 0.182 nan 8.300 nan 0.000 0.486 283 E N 0.466 120.700 120.200 0.058 0.000 2.031 283 E HA -0.244 4.106 4.350 -0.000 0.000 0.193 283 E C 2.039 178.678 176.600 0.065 0.000 0.994 283 E CA 1.569 58.009 56.400 0.067 0.000 0.800 283 E CB -0.112 29.680 29.700 0.152 0.000 0.752 283 E HN 0.469 nan 8.360 nan 0.000 0.447 284 E N -0.407 119.822 120.200 0.048 0.000 2.118 284 E HA -0.183 4.167 4.350 -0.000 0.000 0.195 284 E C 1.617 178.218 176.600 0.001 0.000 0.992 284 E CA 1.021 57.434 56.400 0.022 0.000 0.804 284 E CB 0.013 29.714 29.700 0.003 0.000 0.741 284 E HN 0.325 nan 8.360 nan 0.000 0.458 285 M N 0.644 120.231 119.600 -0.021 0.000 2.568 285 M HA 0.044 4.524 4.480 -0.000 0.000 0.226 285 M C -0.134 176.174 176.300 0.013 0.000 1.148 285 M CA 0.238 55.519 55.300 -0.031 0.000 1.007 285 M CB -0.515 32.020 32.600 -0.108 0.000 1.651 285 M HN -0.029 nan 8.290 nan 0.000 0.488 286 N N 1.294 120.014 118.700 0.035 0.000 2.727 286 N HA -0.180 4.560 4.740 -0.000 0.000 0.249 286 N C 0.085 175.634 175.510 0.065 0.000 1.048 286 N CA 0.966 54.043 53.050 0.046 0.000 0.714 286 N CB -1.244 37.264 38.487 0.035 0.000 0.959 286 N HN 0.564 nan 8.380 nan 0.000 0.544 287 A N -0.714 122.170 122.820 0.106 0.000 2.585 287 A HA 0.373 4.693 4.320 -0.000 0.000 0.281 287 A C 1.418 179.154 177.584 0.252 0.000 0.945 287 A CA -0.431 51.716 52.037 0.184 0.000 1.031 287 A CB 0.187 19.348 19.000 0.269 0.000 1.221 287 A HN 0.211 nan 8.150 nan 0.000 0.496 288 L N 0.091 121.383 121.223 0.116 0.000 2.265 288 L HA -0.252 4.088 4.340 -0.000 0.000 0.215 288 L C 2.918 179.798 176.870 0.015 0.000 1.117 288 L CA 1.786 56.653 54.840 0.044 0.000 0.782 288 L CB -0.221 41.805 42.059 -0.054 0.000 0.914 288 L HN 0.836 nan 8.230 nan 0.000 0.441 289 Q N -0.875 118.879 119.800 -0.077 0.000 2.368 289 Q HA -0.226 4.114 4.340 -0.000 0.000 0.210 289 Q C 1.182 177.079 176.000 -0.171 0.000 0.982 289 Q CA 1.451 57.150 55.803 -0.174 0.000 0.884 289 Q CB -0.222 28.330 28.738 -0.310 0.000 0.933 289 Q HN 0.571 nan 8.270 nan 0.000 0.460 290 H N -1.325 117.834 119.070 0.149 0.000 2.652 290 H HA 0.097 4.653 4.556 -0.000 0.000 0.274 290 H C 0.978 176.276 175.328 -0.049 0.000 1.021 290 H CA -0.144 55.995 56.048 0.151 0.000 1.187 290 H CB 0.047 29.997 29.762 0.314 0.000 1.505 290 H HN 0.300 nan 8.280 nan 0.000 0.530 291 F N 2.481 122.198 119.950 -0.388 0.000 2.102 291 F HA -0.150 4.377 4.527 -0.000 0.000 0.298 291 F C 2.451 178.027 175.800 -0.373 0.000 1.105 291 F CA 1.808 59.264 58.000 -0.907 0.000 1.239 291 F CB 0.042 38.625 39.000 -0.694 0.000 0.991 291 F HN 0.111 nan 8.300 nan 0.000 0.474 292 E N 0.239 120.290 120.200 -0.248 0.000 2.058 292 E HA -0.240 4.110 4.350 -0.000 0.000 0.194 292 E C 2.267 178.756 176.600 -0.185 0.000 0.997 292 E CA 1.234 57.476 56.400 -0.263 0.000 0.801 292 E CB -0.413 29.250 29.700 -0.062 0.000 0.746 292 E HN 0.462 nan 8.360 nan 0.000 0.450 293 A N 0.522 123.307 122.820 -0.058 0.000 1.940 293 A HA -0.188 4.132 4.320 -0.000 0.000 0.219 293 A C 2.021 179.609 177.584 0.005 0.000 1.176 293 A CA 1.435 53.471 52.037 -0.001 0.000 0.631 293 A CB -0.918 18.125 19.000 0.072 0.000 0.814 293 A HN 0.552 nan 8.150 nan 0.000 0.446 294 F N 0.299 120.162 119.950 -0.145 0.000 2.102 294 F HA -0.212 4.315 4.527 -0.000 0.000 0.298 294 F C 2.340 178.060 175.800 -0.132 0.000 1.105 294 F CA 1.906 59.856 58.000 -0.083 0.000 1.239 294 F CB -0.496 38.457 39.000 -0.079 0.000 0.991 294 F HN 0.281 nan 8.300 nan 0.000 0.474 295 C N -0.518 118.631 119.300 -0.251 0.000 2.467 295 C HA 0.045 4.505 4.460 -0.000 0.000 0.279 295 C C 2.307 177.217 174.990 -0.133 0.000 1.347 295 C CA 1.350 60.190 59.018 -0.297 0.000 1.748 295 C CB -0.939 26.506 27.740 -0.491 0.000 1.977 295 C HN 0.574 nan 8.230 nan 0.000 0.501 296 S N -1.609 114.018 115.700 -0.121 0.000 2.817 296 S HA 0.196 4.666 4.470 -0.000 0.000 0.262 296 S C 0.923 175.493 174.600 -0.049 0.000 1.051 296 S CA 0.026 58.189 58.200 -0.062 0.000 1.185 296 S CB 0.629 63.763 63.200 -0.109 0.000 1.152 296 S HN 0.347 nan 8.310 nan 0.000 0.653 297 V N 1.385 121.254 119.914 -0.075 0.000 3.103 297 V HA 0.110 4.230 4.120 -0.000 0.000 0.229 297 V C 1.504 177.511 176.094 -0.146 0.000 1.304 297 V CA 0.333 62.582 62.300 -0.085 0.000 1.298 297 V CB -0.357 31.434 31.823 -0.053 0.000 1.093 297 V HN 0.224 nan 8.190 nan 0.000 0.489 298 N N 1.932 120.545 118.700 -0.144 0.000 2.104 298 N HA -0.125 4.615 4.740 -0.000 0.000 0.190 298 N C 1.803 176.997 175.510 -0.527 0.000 1.024 298 N CA 1.901 54.853 53.050 -0.162 0.000 0.853 298 N CB -0.667 37.842 38.487 0.036 0.000 1.008 298 N HN 0.514 nan 8.380 nan 0.000 0.424 299 G N 1.720 109.909 108.800 -1.018 0.000 2.453 299 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.215 299 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.215 299 G C -0.753 173.308 174.900 -1.398 0.000 1.201 299 G CA 0.560 44.289 45.100 -2.285 0.000 0.784 299 G HN 0.324 nan 8.290 nan 0.000 0.545 300 P HA -0.159 nan 4.420 nan 0.000 0.216 300 P C 1.829 178.985 177.300 -0.240 0.000 1.153 300 P CA 1.707 64.613 63.100 -0.324 0.000 0.858 300 P CB -0.089 31.560 31.700 -0.085 0.000 0.789 301 Q N -1.611 118.055 119.800 -0.224 0.000 2.084 301 Q HA -0.207 4.133 4.340 -0.000 0.000 0.202 301 Q C 2.007 177.932 176.000 -0.124 0.000 0.978 301 Q CA 1.401 57.120 55.803 -0.139 0.000 0.844 301 Q CB -0.676 28.000 28.738 -0.104 0.000 0.898 301 Q HN 0.113 nan 8.270 nan 0.000 0.426 302 F N -0.251 119.517 119.950 -0.304 0.000 2.134 302 F HA -0.179 4.348 4.527 -0.000 0.000 0.299 302 F C 1.182 176.831 175.800 -0.251 0.000 1.097 302 F CA 1.313 59.162 58.000 -0.251 0.000 1.264 302 F CB -0.109 38.751 39.000 -0.233 0.000 1.001 302 F HN 0.127 nan 8.300 nan 0.000 0.479 303 Y N 0.218 120.321 120.300 -0.329 0.000 2.490 303 Y HA 0.245 4.795 4.550 -0.000 0.000 0.281 303 Y C 1.759 177.547 175.900 -0.187 0.000 1.174 303 Y CA 0.433 58.379 58.100 -0.257 0.000 1.295 303 Y CB -0.336 37.979 38.460 -0.240 0.000 1.062 303 Y HN 0.149 nan 8.280 nan 0.000 0.522 304 G N 1.042 109.800 108.800 -0.070 0.000 2.246 304 G HA2 -0.280 3.679 3.960 -0.000 0.000 0.273 304 G HA3 -0.280 3.679 3.960 -0.000 0.000 0.273 304 G C -0.340 174.550 174.900 -0.017 0.000 1.055 304 G CA 0.187 45.252 45.100 -0.059 0.000 0.851 304 G HN 0.285 nan 8.290 nan 0.000 0.500 305 L N -0.025 121.193 121.223 -0.007 0.000 2.319 305 L HA 0.624 4.964 4.340 -0.000 0.000 0.267 305 L C -1.735 175.128 176.870 -0.012 0.000 1.011 305 L CA -2.662 52.184 54.840 0.010 0.000 0.818 305 L CB 1.899 43.999 42.059 0.068 0.000 1.316 305 L HN -0.086 nan 8.230 nan 0.000 0.432 306 P HA 0.101 nan 4.420 nan 0.000 0.272 306 P C -0.644 176.640 177.300 -0.027 0.000 1.223 306 P CA -0.279 62.803 63.100 -0.029 0.000 0.784 306 P CB 0.762 32.441 31.700 -0.035 0.000 0.923 307 V N 3.216 123.104 119.914 -0.043 0.000 2.686 307 V HA 0.062 4.181 4.120 -0.000 0.000 0.295 307 V C 0.972 177.017 176.094 -0.082 0.000 1.055 307 V CA -0.434 61.833 62.300 -0.054 0.000 1.050 307 V CB -0.046 31.740 31.823 -0.062 0.000 0.984 307 V HN 0.530 nan 8.190 nan 0.000 0.482 308 N N 3.633 122.273 118.700 -0.100 0.000 2.441 308 N HA 0.022 4.762 4.740 -0.000 0.000 0.251 308 N C 0.437 175.806 175.510 -0.235 0.000 1.242 308 N CA 0.014 52.976 53.050 -0.147 0.000 0.898 308 N CB 0.757 39.154 38.487 -0.149 0.000 1.100 308 N HN 0.863 nan 8.380 nan 0.000 0.443 309 D N -2.354 117.906 120.400 -0.233 0.000 2.433 309 D HA -0.017 4.623 4.640 -0.000 0.000 0.211 309 D C 0.337 176.414 176.300 -0.371 0.000 1.114 309 D CA -0.132 53.704 54.000 -0.274 0.000 0.837 309 D CB -0.212 40.514 40.800 -0.124 0.000 0.984 309 D HN 0.456 nan 8.370 nan 0.000 0.505 310 T N -2.425 111.907 114.554 -0.369 0.000 2.936 310 T HA 0.663 5.013 4.350 -0.000 0.000 0.282 310 T C -0.362 174.012 174.700 -0.542 0.000 1.003 310 T CA -0.760 61.161 62.100 -0.298 0.000 1.005 310 T CB 1.195 70.000 68.868 -0.104 0.000 1.097 310 T HN -0.074 nan 8.240 nan 0.000 0.532 311 F N 0.141 120.078 119.950 -0.022 0.000 2.577 311 F HA 0.712 5.239 4.527 -0.000 0.000 0.318 311 F C 0.048 175.833 175.800 -0.025 0.000 1.065 311 F CA -1.347 56.641 58.000 -0.022 0.000 0.929 311 F CB 1.919 40.913 39.000 -0.010 0.000 1.237 311 F HN 0.796 nan 8.300 nan 0.000 0.468 312 I N -1.579 119.088 120.570 0.161 0.000 3.002 312 I HA 0.742 4.912 4.170 -0.000 0.000 0.310 312 I C -1.488 174.695 176.117 0.110 0.000 1.087 312 I CA -0.799 60.552 61.300 0.086 0.000 1.017 312 I CB 2.663 40.663 38.000 0.001 0.000 1.226 312 I HN 0.533 nan 8.210 nan 0.000 0.443 313 E N 3.181 123.434 120.200 0.088 0.000 2.234 313 E HA 0.580 4.930 4.350 -0.000 0.000 0.266 313 E C -1.574 175.101 176.600 0.124 0.000 0.877 313 E CA -0.754 55.709 56.400 0.105 0.000 0.758 313 E CB 2.829 32.581 29.700 0.087 0.000 1.170 313 E HN 0.423 nan 8.360 nan 0.000 0.415 314 L N 1.922 123.248 121.223 0.171 0.000 2.344 314 L HA 0.542 4.882 4.340 -0.000 0.000 0.272 314 L C -0.599 176.481 176.870 0.350 0.000 1.035 314 L CA -0.790 54.204 54.840 0.256 0.000 0.807 314 L CB 1.446 43.663 42.059 0.263 0.000 1.237 314 L HN 0.261 nan 8.230 nan 0.000 0.442 315 V N 1.493 121.609 119.914 0.338 0.000 2.709 315 V HA 0.425 4.545 4.120 -0.000 0.000 0.308 315 V C -0.101 175.980 176.094 -0.022 0.000 1.062 315 V CA -0.802 61.604 62.300 0.177 0.000 0.901 315 V CB 1.966 33.830 31.823 0.068 0.000 1.003 315 V HN 0.628 nan 8.190 nan 0.000 0.425 316 R N 2.792 123.041 120.500 -0.418 0.000 3.266 316 R HA 0.546 4.886 4.340 -0.000 0.000 0.224 316 R C -0.141 175.892 176.300 -0.444 0.000 1.525 316 R CA 0.285 55.836 56.100 -0.916 0.000 1.364 316 R CB -0.013 29.505 30.300 -1.303 0.000 1.276 316 R HN 0.955 nan 8.270 nan 0.000 0.660 317 E N 2.507 122.537 120.200 -0.284 0.000 2.278 317 E HA 0.176 4.526 4.350 -0.000 0.000 0.272 317 E C -1.173 175.353 176.600 -0.124 0.000 0.890 317 E CA -0.778 55.523 56.400 -0.165 0.000 0.770 317 E CB 1.147 30.791 29.700 -0.094 0.000 1.212 317 E HN 0.582 nan 8.360 nan 0.000 0.415 318 E N 1.679 121.813 120.200 -0.111 0.000 2.366 318 E HA 0.161 4.511 4.350 -0.000 0.000 0.266 318 E C -0.220 176.355 176.600 -0.042 0.000 1.015 318 E CA 0.303 56.656 56.400 -0.078 0.000 0.906 318 E CB 0.696 30.354 29.700 -0.070 0.000 0.979 318 E HN 0.505 nan 8.360 nan 0.000 0.443 319 Q N 1.942 121.728 119.800 -0.023 0.000 2.399 319 Q HA 0.281 4.621 4.340 -0.000 0.000 0.276 319 Q C -0.639 175.361 176.000 -0.001 0.000 1.098 319 Q CA -0.955 54.846 55.803 -0.004 0.000 0.827 319 Q CB 2.204 30.951 28.738 0.015 0.000 1.386 319 Q HN 0.393 nan 8.270 nan 0.000 0.443 320 Q N 1.340 121.143 119.800 0.004 0.000 2.257 320 Q HA 0.334 4.673 4.340 -0.000 0.000 0.255 320 Q C -0.707 175.299 176.000 0.011 0.000 0.920 320 Q CA -0.374 55.431 55.803 0.002 0.000 0.927 320 Q CB 1.979 30.718 28.738 0.002 0.000 1.229 320 Q HN 0.412 nan 8.270 nan 0.000 0.433 321 V N 2.096 122.011 119.914 0.002 0.000 2.715 321 V HA 0.163 4.283 4.120 -0.000 0.000 0.299 321 V C 0.590 176.689 176.094 0.008 0.000 1.054 321 V CA -0.444 61.858 62.300 0.004 0.000 1.077 321 V CB 0.958 32.768 31.823 -0.022 0.000 0.972 321 V HN 0.881 nan 8.190 nan 0.000 0.484 322 A N 3.937 126.773 122.820 0.025 0.000 2.520 322 A HA 0.134 4.454 4.320 -0.000 0.000 0.235 322 A C 1.261 178.853 177.584 0.012 0.000 1.065 322 A CA -0.101 51.955 52.037 0.032 0.000 0.764 322 A CB 0.072 19.109 19.000 0.060 0.000 1.002 322 A HN 0.913 nan 8.150 nan 0.000 0.502 323 E N 0.289 120.497 120.200 0.013 0.000 2.107 323 E HA -0.020 4.330 4.350 -0.000 0.000 0.191 323 E C 0.684 177.282 176.600 -0.004 0.000 0.982 323 E CA 1.498 57.897 56.400 -0.002 0.000 0.809 323 E CB -0.117 29.586 29.700 0.005 0.000 0.756 323 E HN 0.829 nan 8.360 nan 0.000 0.459 324 S N -0.923 114.789 115.700 0.019 0.000 2.615 324 S HA 0.622 5.092 4.470 -0.000 0.000 0.269 324 S C -0.728 173.906 174.600 0.057 0.000 1.161 324 S CA -0.944 57.273 58.200 0.029 0.000 0.817 324 S CB 1.387 64.602 63.200 0.025 0.000 1.131 324 S HN 0.018 nan 8.310 nan 0.000 0.467 325 I N 1.145 121.754 120.570 0.065 0.000 2.466 325 I HA 0.625 4.795 4.170 -0.000 0.000 0.289 325 I C 0.163 176.322 176.117 0.070 0.000 1.026 325 I CA -0.945 60.412 61.300 0.094 0.000 1.078 325 I CB 1.917 39.983 38.000 0.109 0.000 1.249 325 I HN 0.972 nan 8.210 nan 0.000 0.429 326 A N 7.430 130.298 122.820 0.080 0.000 2.409 326 A HA 0.665 4.985 4.320 -0.000 0.000 0.262 326 A C -0.330 177.286 177.584 0.054 0.000 1.113 326 A CA -0.040 52.033 52.037 0.060 0.000 0.790 326 A CB 0.268 19.303 19.000 0.058 0.000 1.046 326 A HN 0.681 nan 8.150 nan 0.000 0.496 327 L N 1.374 122.620 121.223 0.039 0.000 2.397 327 L HA 0.377 4.717 4.340 -0.000 0.000 0.266 327 L C 1.757 178.649 176.870 0.036 0.000 1.040 327 L CA -0.693 54.167 54.840 0.033 0.000 0.800 327 L CB 0.721 42.794 42.059 0.024 0.000 1.324 327 L HN 0.829 nan 8.230 nan 0.000 0.469 328 T N -0.994 113.580 114.554 0.033 0.000 2.684 328 T HA -0.160 4.190 4.350 -0.000 0.000 0.267 328 T C 0.871 175.588 174.700 0.028 0.000 1.036 328 T CA 1.713 63.831 62.100 0.030 0.000 1.148 328 T CB -0.107 68.778 68.868 0.028 0.000 0.863 328 T HN 0.553 nan 8.240 nan 0.000 0.436 329 D N -0.298 120.122 120.400 0.034 0.000 2.394 329 D HA 0.176 4.816 4.640 -0.000 0.000 0.226 329 D C 1.011 177.330 176.300 0.030 0.000 0.990 329 D CA 0.506 54.521 54.000 0.026 0.000 0.902 329 D CB 0.170 40.984 40.800 0.024 0.000 1.038 329 D HN 0.283 nan 8.370 nan 0.000 0.499 330 D N -0.927 119.509 120.400 0.061 0.000 2.831 330 D HA 0.318 4.958 4.640 -0.000 0.000 0.240 330 D C -0.783 175.562 176.300 0.074 0.000 1.183 330 D CA -0.193 53.861 54.000 0.090 0.000 1.079 330 D CB 1.313 42.240 40.800 0.212 0.000 1.262 330 D HN 0.030 nan 8.370 nan 0.000 0.634 331 T N -1.381 113.224 114.554 0.085 0.000 2.896 331 T HA 0.676 5.026 4.350 -0.000 0.000 0.297 331 T C -0.699 174.026 174.700 0.042 0.000 1.108 331 T CA -0.834 61.300 62.100 0.056 0.000 1.004 331 T CB 0.806 69.706 68.868 0.054 0.000 1.159 331 T HN 0.258 nan 8.240 nan 0.000 0.499 332 L N 1.823 123.050 121.223 0.008 0.000 2.322 332 L HA 0.630 4.969 4.340 -0.000 0.000 0.281 332 L C -0.675 176.212 176.870 0.028 0.000 1.014 332 L CA -1.308 53.520 54.840 -0.021 0.000 0.815 332 L CB 2.112 44.063 42.059 -0.179 0.000 1.247 332 L HN 0.553 nan 8.230 nan 0.000 0.421 333 V N 5.117 125.043 119.914 0.021 0.000 2.348 333 V HA 0.290 4.409 4.120 -0.000 0.000 0.270 333 V C -1.869 174.247 176.094 0.037 0.000 1.037 333 V CA -1.471 60.783 62.300 -0.077 0.000 0.872 333 V CB 1.037 32.602 31.823 -0.430 0.000 1.002 333 V HN 0.595 nan 8.190 nan 0.000 0.464 334 P HA 0.141 nan 4.420 nan 0.000 0.274 334 P C -0.348 176.993 177.300 0.069 0.000 1.237 334 P CA -0.567 62.594 63.100 0.103 0.000 0.793 334 P CB 0.635 32.324 31.700 -0.018 0.000 0.977 335 F N 3.872 123.782 119.950 -0.066 0.000 2.612 335 F HA -0.014 4.513 4.527 -0.000 0.000 0.389 335 F C 1.201 176.991 175.800 -0.017 0.000 1.055 335 F CA 0.465 58.450 58.000 -0.025 0.000 1.232 335 F CB -0.617 38.356 39.000 -0.045 0.000 1.044 335 F HN 0.274 nan 8.300 nan 0.000 0.560 336 L N 3.959 124.926 121.223 -0.427 0.000 4.140 336 L HA -0.245 4.095 4.340 -0.000 0.000 0.406 336 L C 0.679 177.455 176.870 -0.156 0.000 1.175 336 L CA 0.064 54.696 54.840 -0.347 0.000 0.939 336 L CB -2.478 39.331 42.059 -0.416 0.000 2.105 336 L HN 0.862 nan 8.230 nan 0.000 0.803 337 A N 0.543 123.294 122.820 -0.115 0.000 2.584 337 A HA 0.370 4.690 4.320 -0.000 0.000 0.239 337 A C 1.710 179.259 177.584 -0.059 0.000 1.043 337 A CA 1.367 53.358 52.037 -0.075 0.000 0.756 337 A CB 0.075 19.021 19.000 -0.090 0.000 0.963 337 A HN 1.625 nan 8.150 nan 0.000 0.511 338 G N 1.601 110.379 108.800 -0.037 0.000 2.212 338 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.266 338 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.266 338 G C 0.129 175.013 174.900 -0.027 0.000 0.978 338 G CA 0.828 45.913 45.100 -0.025 0.000 0.632 338 G HN 0.926 nan 8.290 nan 0.000 0.537 339 E N 0.336 120.511 120.200 -0.041 0.000 2.314 339 E HA 0.497 4.846 4.350 -0.000 0.000 0.262 339 E C -0.179 176.404 176.600 -0.028 0.000 1.093 339 E CA -0.168 56.210 56.400 -0.038 0.000 0.908 339 E CB 0.690 30.356 29.700 -0.056 0.000 1.091 339 E HN 0.101 nan 8.360 nan 0.000 0.425 340 T N 1.490 116.030 114.554 -0.024 0.000 2.743 340 T HA 0.313 4.663 4.350 -0.000 0.000 0.293 340 T C -0.160 174.525 174.700 -0.024 0.000 0.945 340 T CA -0.664 61.423 62.100 -0.022 0.000 1.030 340 T CB 0.480 69.335 68.868 -0.023 0.000 0.912 340 T HN 0.309 nan 8.240 nan 0.000 0.483 341 V N 2.357 122.261 119.914 -0.017 0.000 2.850 341 V HA 0.643 4.763 4.120 -0.000 0.000 0.315 341 V C 1.163 177.247 176.094 -0.016 0.000 1.064 341 V CA -1.089 61.209 62.300 -0.002 0.000 0.979 341 V CB 1.905 33.742 31.823 0.023 0.000 1.039 341 V HN 0.725 nan 8.190 nan 0.000 0.452 342 R N 1.380 121.876 120.500 -0.007 0.000 2.066 342 R HA 0.227 4.566 4.340 -0.000 0.000 0.224 342 R C -0.189 175.954 176.300 -0.263 0.000 1.122 342 R CA 0.663 56.681 56.100 -0.136 0.000 0.974 342 R CB 0.172 30.421 30.300 -0.085 0.000 0.871 342 R HN 0.758 nan 8.270 nan 0.000 0.435 343 W N -0.461 120.831 121.300 -0.013 0.000 2.529 343 W HA 0.550 5.209 4.660 -0.000 0.000 0.321 343 W C -0.371 176.157 176.519 0.015 0.000 1.047 343 W CA -0.534 56.808 57.345 -0.006 0.000 1.216 343 W CB 1.925 31.374 29.460 -0.019 0.000 1.357 343 W HN -0.135 nan 8.180 nan 0.000 0.489 344 S N 0.940 116.786 115.700 0.245 0.000 2.661 344 S HA 0.690 5.160 4.470 -0.000 0.000 0.285 344 S C -1.146 173.557 174.600 0.171 0.000 1.138 344 S CA -0.649 57.658 58.200 0.179 0.000 0.855 344 S CB 1.033 64.294 63.200 0.103 0.000 1.136 344 S HN 0.148 nan 8.310 nan 0.000 0.484 345 V N 3.341 123.329 119.914 0.124 0.000 2.614 345 V HA 0.306 4.426 4.120 -0.000 0.000 0.291 345 V C 0.763 176.900 176.094 0.071 0.000 1.049 345 V CA -0.077 62.278 62.300 0.092 0.000 1.038 345 V CB 1.006 32.856 31.823 0.045 0.000 0.980 345 V HN 0.819 nan 8.190 nan 0.000 0.481 346 K N 0.000 120.441 120.400 0.068 0.000 2.780 346 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 346 K CA 0.000 56.317 56.287 0.051 0.000 0.838 346 K CB 0.000 32.534 32.500 0.056 0.000 1.064 346 K HN 0.000 nan 8.250 nan 0.000 0.543