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 2z24_1_B DATA FIRST_RESID 4 DATA SEQUENCE SQVLKIRRPD DWHLHLRDGD MLKTVVPYTS EIYGRAIVMP NLAPPVTTVE DATA SEQUENCE AAVAYRQRIL DAVPAGHDFT PLMTCYLTDS LDPNELERGF NEGVFTAAXL DATA SEQUENCE YPANXXXXXX XGVTSVDAIM 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 0.000 174.565 174.600 -0.058 0.000 1.055 4 S CA 0.000 58.158 58.200 -0.070 0.000 1.107 4 S CB 0.000 63.165 63.200 -0.058 0.000 0.593 5 Q N 2.364 122.109 119.800 -0.092 0.000 2.300 5 Q HA 0.392 4.731 4.340 -0.001 0.000 0.280 5 Q C -1.195 174.842 176.000 0.060 0.000 1.033 5 Q CA 0.434 56.224 55.803 -0.022 0.000 0.903 5 Q CB 0.670 29.390 28.738 -0.029 0.000 1.195 5 Q HN 0.403 nan 8.270 nan 0.000 0.386 6 V N 5.277 125.280 119.914 0.149 0.000 2.555 6 V HA 0.434 4.554 4.120 -0.001 0.000 0.302 6 V C -0.839 175.400 176.094 0.241 0.000 1.038 6 V CA -0.931 61.495 62.300 0.209 0.000 0.887 6 V CB 1.628 33.521 31.823 0.117 0.000 0.991 6 V HN 0.672 nan 8.190 nan 0.000 0.434 7 L N 4.458 125.839 121.223 0.262 0.000 2.372 7 L HA 0.581 4.921 4.340 -0.001 0.000 0.273 7 L C -0.500 176.440 176.870 0.117 0.000 0.989 7 L CA -0.533 54.390 54.840 0.137 0.000 0.841 7 L CB 1.298 43.339 42.059 -0.030 0.000 1.225 7 L HN 0.694 nan 8.230 nan 0.000 0.414 8 K N 6.391 126.848 120.400 0.094 0.000 2.234 8 K HA 0.680 4.999 4.320 -0.001 0.000 0.277 8 K C -0.812 175.856 176.600 0.113 0.000 1.038 8 K CA -0.561 55.784 56.287 0.096 0.000 0.888 8 K CB 0.745 33.280 32.500 0.057 0.000 1.091 8 K HN 0.774 nan 8.250 nan 0.000 0.467 9 I N -0.046 120.608 120.570 0.140 0.000 2.892 9 I HA 0.506 4.675 4.170 -0.001 0.000 0.306 9 I C -0.366 175.873 176.117 0.204 0.000 1.078 9 I CA -1.418 59.958 61.300 0.127 0.000 1.032 9 I CB 1.795 39.800 38.000 0.008 0.000 1.229 9 I HN 0.524 nan 8.210 nan 0.000 0.435 10 R N 3.215 123.822 120.500 0.177 0.000 2.585 10 R HA 0.066 4.406 4.340 -0.001 0.000 0.275 10 R C 0.223 176.419 176.300 -0.174 0.000 1.018 10 R CA -0.177 55.864 56.100 -0.099 0.000 1.072 10 R CB 0.484 30.721 30.300 -0.104 0.000 0.953 10 R HN 0.799 nan 8.270 nan 0.000 0.419 11 R N 5.719 126.052 120.500 -0.278 0.000 2.537 11 R HA 0.012 4.352 4.340 -0.001 0.000 0.281 11 R C -1.993 174.208 176.300 -0.165 0.000 0.988 11 R CA -0.780 55.196 56.100 -0.206 0.000 1.077 11 R CB 0.428 30.600 30.300 -0.214 0.000 0.932 11 R HN 0.477 nan 8.270 nan 0.000 0.409 12 P HA 0.179 nan 4.420 nan 0.000 0.279 12 P C -1.194 176.139 177.300 0.055 0.000 1.276 12 P CA -0.248 62.814 63.100 -0.063 0.000 0.801 12 P CB 1.057 32.709 31.700 -0.081 0.000 1.127 13 D N -0.653 119.799 120.400 0.088 0.000 2.477 13 D HA 0.266 4.906 4.640 -0.001 0.000 0.234 13 D C -1.074 175.046 176.300 -0.299 0.000 1.048 13 D CA 0.032 53.941 54.000 -0.153 0.000 0.959 13 D CB 1.699 42.119 40.800 -0.634 0.000 1.408 13 D HN 0.307 nan 8.370 nan 0.000 0.496 14 D N 0.314 120.331 120.400 -0.639 0.000 2.453 14 D HA 0.191 4.830 4.640 -0.001 0.000 0.238 14 D C -0.403 175.565 176.300 -0.554 0.000 1.088 14 D CA -0.589 53.063 54.000 -0.581 0.000 0.854 14 D CB 0.352 40.715 40.800 -0.727 0.000 1.076 14 D HN 0.346 nan 8.370 nan 0.000 0.533 15 W N 2.128 123.426 121.300 -0.003 0.000 3.405 15 W HA 0.169 4.828 4.660 -0.001 0.000 0.300 15 W C 0.545 177.152 176.519 0.146 0.000 1.286 15 W CA -0.375 57.003 57.345 0.055 0.000 1.762 15 W CB -0.089 29.510 29.460 0.231 0.000 1.087 15 W HN 0.507 nan 8.180 nan 0.000 0.703 16 H N 0.150 119.276 119.070 0.093 0.000 3.243 16 H HA 0.338 4.893 4.556 -0.001 0.000 0.330 16 H C -1.780 173.545 175.328 -0.005 0.000 1.269 16 H CA -0.842 55.243 56.048 0.062 0.000 1.632 16 H CB 0.302 30.131 29.762 0.112 0.000 1.982 16 H HN -0.104 nan 8.280 nan 0.000 0.536 17 L N 4.511 125.776 121.223 0.070 0.000 2.408 17 L HA 0.446 4.785 4.340 -0.001 0.000 0.268 17 L C -1.427 175.396 176.870 -0.078 0.000 0.986 17 L CA -0.488 54.388 54.840 0.061 0.000 0.820 17 L CB 1.613 43.679 42.059 0.012 0.000 1.303 17 L HN 0.661 nan 8.230 nan 0.000 0.411 18 H N 6.605 125.813 119.070 0.231 0.000 2.504 18 H HA 0.388 4.944 4.556 -0.000 0.000 0.322 18 H C 0.181 175.616 175.328 0.178 0.000 1.055 18 H CA -0.308 55.866 56.048 0.211 0.000 1.231 18 H CB 2.120 32.002 29.762 0.199 0.000 1.417 18 H HN 0.653 nan 8.280 nan 0.000 0.472 19 L N 2.321 123.710 121.223 0.277 0.000 2.664 19 L HA 0.064 4.403 4.340 -0.001 0.000 0.233 19 L C 0.663 177.669 176.870 0.227 0.000 1.113 19 L CA -0.005 54.971 54.840 0.226 0.000 0.896 19 L CB 0.176 42.342 42.059 0.179 0.000 1.163 19 L HN 0.533 nan 8.230 nan 0.000 0.497 20 R N 0.457 121.104 120.500 0.245 0.000 3.840 20 R HA -0.219 4.121 4.340 -0.001 0.000 0.475 20 R C -0.382 176.035 176.300 0.194 0.000 0.241 20 R CA 1.262 57.453 56.100 0.152 0.000 1.492 20 R CB -1.271 29.061 30.300 0.053 0.000 1.021 20 R HN 0.196 nan 8.270 nan 0.000 0.556 21 D N -1.593 118.874 120.400 0.111 0.000 2.664 21 D HA 0.573 5.213 4.640 -0.001 0.000 0.292 21 D C 0.646 176.996 176.300 0.082 0.000 1.214 21 D CA 1.097 55.172 54.000 0.125 0.000 0.932 21 D CB 1.178 41.988 40.800 0.016 0.000 1.420 21 D HN 0.765 nan 8.370 nan 0.000 0.471 22 G N 0.758 109.605 108.800 0.078 0.000 2.582 22 G HA2 -0.315 3.645 3.960 -0.001 0.000 0.288 22 G HA3 -0.315 3.645 3.960 -0.001 0.000 0.288 22 G C 0.649 175.577 174.900 0.048 0.000 1.247 22 G CA 0.773 45.903 45.100 0.051 0.000 0.972 22 G HN 0.565 nan 8.290 nan 0.000 0.557 23 D N -0.355 120.065 120.400 0.032 0.000 2.178 23 D HA -0.016 4.624 4.640 -0.001 0.000 0.202 23 D C 2.455 178.770 176.300 0.024 0.000 0.974 23 D CA 1.654 55.670 54.000 0.027 0.000 0.841 23 D CB -0.230 40.583 40.800 0.021 0.000 0.953 23 D HN 0.340 nan 8.370 nan 0.000 0.478 24 M N 0.615 120.224 119.600 0.015 0.000 2.080 24 M HA -0.139 4.341 4.480 -0.001 0.000 0.260 24 M C 1.892 178.203 176.300 0.019 0.000 1.068 24 M CA 1.071 56.368 55.300 -0.006 0.000 1.109 24 M CB -0.471 32.114 32.600 -0.026 0.000 1.342 24 M HN 0.072 nan 8.290 nan 0.000 0.405 25 L N 0.244 121.501 121.223 0.057 0.000 2.012 25 L HA -0.225 4.114 4.340 -0.001 0.000 0.210 25 L C 2.042 178.954 176.870 0.070 0.000 1.073 25 L CA 2.061 56.954 54.840 0.089 0.000 0.748 25 L CB -0.856 41.285 42.059 0.137 0.000 0.891 25 L HN 0.334 nan 8.230 nan 0.000 0.431 26 K N -1.210 119.224 120.400 0.056 0.000 2.074 26 K HA -0.167 4.153 4.320 -0.001 0.000 0.209 26 K C 1.906 178.535 176.600 0.049 0.000 1.048 26 K CA 2.005 58.317 56.287 0.042 0.000 0.926 26 K CB -0.468 32.051 32.500 0.032 0.000 0.713 26 K HN 0.443 nan 8.250 nan 0.000 0.444 27 T N 0.693 115.282 114.554 0.060 0.000 2.777 27 T HA -0.097 4.253 4.350 -0.001 0.000 0.266 27 T C 1.997 176.819 174.700 0.204 0.000 1.040 27 T CA 1.609 63.768 62.100 0.100 0.000 1.141 27 T CB -0.066 68.838 68.868 0.059 0.000 0.868 27 T HN 0.222 nan 8.240 nan 0.000 0.444 28 V N 0.781 120.796 119.914 0.167 0.000 2.992 28 V HA 0.063 4.182 4.120 -0.001 0.000 0.250 28 V C 2.578 178.865 176.094 0.321 0.000 1.090 28 V CA 0.783 63.269 62.300 0.311 0.000 1.101 28 V CB -1.108 30.787 31.823 0.119 0.000 0.743 28 V HN 0.401 nan 8.190 nan 0.000 0.468 29 V N -1.673 118.325 119.914 0.139 0.000 2.392 29 V HA -0.021 4.099 4.120 -0.001 0.000 0.249 29 V C 0.478 176.555 176.094 -0.029 0.000 1.059 29 V CA 2.088 64.399 62.300 0.019 0.000 1.051 29 V CB -2.654 29.151 31.823 -0.031 0.000 0.658 29 V HN 0.497 nan 8.190 nan 0.000 0.455 30 P HA -0.087 nan 4.420 nan 0.000 0.220 30 P C 1.381 178.621 177.300 -0.100 0.000 1.148 30 P CA 1.514 64.577 63.100 -0.061 0.000 0.803 30 P CB -0.260 31.354 31.700 -0.144 0.000 0.782 31 Y N -0.995 119.359 120.300 0.089 0.000 2.333 31 Y HA -0.138 4.412 4.550 -0.001 0.000 0.290 31 Y C 2.378 178.319 175.900 0.068 0.000 1.144 31 Y CA 1.461 59.615 58.100 0.090 0.000 1.228 31 Y CB -1.269 37.276 38.460 0.143 0.000 0.985 31 Y HN -0.032 nan 8.280 nan 0.000 0.542 32 T N -1.309 113.324 114.554 0.131 0.000 2.866 32 T HA -0.122 4.228 4.350 -0.001 0.000 0.250 32 T C 2.145 176.776 174.700 -0.115 0.000 1.033 32 T CA 1.360 63.492 62.100 0.054 0.000 1.145 32 T CB -0.415 68.360 68.868 -0.155 0.000 0.866 32 T HN 0.455 nan 8.240 nan 0.000 0.434 33 S N 2.488 117.960 115.700 -0.379 0.000 2.423 33 S HA -0.148 4.322 4.470 -0.001 0.000 0.231 33 S C 1.909 176.362 174.600 -0.245 0.000 1.014 33 S CA 1.274 59.233 58.200 -0.403 0.000 0.965 33 S CB -0.535 62.517 63.200 -0.247 0.000 0.785 33 S HN 0.801 nan 8.310 nan 0.000 0.495 34 E N 0.300 120.286 120.200 -0.356 0.000 2.418 34 E HA -0.007 4.342 4.350 -0.001 0.000 0.197 34 E C 1.431 177.805 176.600 -0.376 0.000 1.026 34 E CA 0.589 56.556 56.400 -0.721 0.000 0.862 34 E CB -0.109 29.316 29.700 -0.459 0.000 0.799 34 E HN 0.521 nan 8.360 nan 0.000 0.518 35 I N -0.381 120.046 120.570 -0.238 0.000 3.570 35 I HA 0.101 4.271 4.170 -0.001 0.000 0.270 35 I C 0.302 176.207 176.117 -0.355 0.000 1.162 35 I CA 0.024 61.127 61.300 -0.328 0.000 1.413 35 I CB -0.600 37.106 38.000 -0.490 0.000 1.437 35 I HN -0.025 nan 8.210 nan 0.000 0.457 36 Y N 1.191 121.467 120.300 -0.040 0.000 2.304 36 Y HA 0.453 5.002 4.550 -0.000 0.000 0.328 36 Y C 1.661 177.609 175.900 0.080 0.000 1.123 36 Y CA 0.073 58.171 58.100 -0.003 0.000 1.218 36 Y CB 0.866 39.329 38.460 0.006 0.000 1.207 36 Y HN 0.051 nan 8.280 nan 0.000 0.495 37 G N 2.882 111.743 108.800 0.102 0.000 2.394 37 G HA2 -0.017 3.943 3.960 -0.001 0.000 0.215 37 G HA3 -0.017 3.943 3.960 -0.001 0.000 0.215 37 G C 0.400 175.269 174.900 -0.051 0.000 1.165 37 G CA 0.317 45.429 45.100 0.021 0.000 0.784 37 G HN 0.536 nan 8.290 nan 0.000 0.535 38 R N -1.701 118.718 120.500 -0.135 0.000 2.799 38 R HA 0.703 5.043 4.340 -0.001 0.000 0.270 38 R C -1.482 174.616 176.300 -0.336 0.000 1.010 38 R CA -0.450 55.409 56.100 -0.400 0.000 0.916 38 R CB 2.134 32.143 30.300 -0.485 0.000 1.228 38 R HN 0.218 nan 8.270 nan 0.000 0.469 39 A N 1.396 123.981 122.820 -0.392 0.000 2.517 39 A HA 0.466 4.785 4.320 -0.001 0.000 0.297 39 A C -1.119 176.284 177.584 -0.302 0.000 1.050 39 A CA -0.710 51.139 52.037 -0.315 0.000 0.694 39 A CB 1.186 20.212 19.000 0.044 0.000 1.277 39 A HN 0.492 nan 8.150 nan 0.000 0.400 40 I N 2.907 123.300 120.570 -0.294 0.000 2.494 40 I HA 0.113 4.282 4.170 -0.001 0.000 0.289 40 I C -0.074 175.999 176.117 -0.073 0.000 1.106 40 I CA 0.243 61.469 61.300 -0.123 0.000 1.369 40 I CB 0.490 38.491 38.000 0.002 0.000 1.410 40 I HN 0.295 nan 8.210 nan 0.000 0.523 41 V N 7.804 127.700 119.914 -0.029 0.000 2.368 41 V HA 0.235 4.355 4.120 -0.001 0.000 0.266 41 V C 0.764 176.895 176.094 0.062 0.000 1.045 41 V CA -0.651 61.659 62.300 0.017 0.000 0.899 41 V CB 1.147 32.977 31.823 0.011 0.000 1.006 41 V HN 0.569 nan 8.190 nan 0.000 0.470 42 M N 7.816 127.404 119.600 -0.021 0.000 2.240 42 M HA 0.283 4.762 4.480 -0.001 0.000 0.333 42 M C -1.510 174.948 176.300 0.262 0.000 1.110 42 M CA -2.164 53.146 55.300 0.017 0.000 1.173 42 M CB 0.632 33.075 32.600 -0.262 0.000 1.458 42 M HN 0.323 nan 8.290 nan 0.000 0.458 43 P HA 0.079 nan 4.420 nan 0.000 0.274 43 P C -0.217 177.298 177.300 0.358 0.000 1.352 43 P CA 0.152 63.471 63.100 0.366 0.000 0.947 43 P CB -0.281 31.648 31.700 0.383 0.000 1.437 44 N N 1.354 120.301 118.700 0.412 0.000 3.111 44 N HA 0.034 4.773 4.740 -0.001 0.000 0.302 44 N C 0.060 175.595 175.510 0.041 0.000 1.317 44 N CA -0.015 53.169 53.050 0.222 0.000 1.151 44 N CB -0.839 37.728 38.487 0.134 0.000 1.456 44 N HN 0.168 nan 8.380 nan 0.000 0.547 45 L N -0.196 121.000 121.223 -0.045 0.000 2.479 45 L HA 0.437 4.777 4.340 -0.001 0.000 0.248 45 L C 0.644 177.427 176.870 -0.146 0.000 1.205 45 L CA -0.903 53.863 54.840 -0.124 0.000 0.817 45 L CB 0.371 42.278 42.059 -0.252 0.000 1.162 45 L HN 0.266 nan 8.230 nan 0.000 0.486 46 A N 1.665 124.412 122.820 -0.123 0.000 2.328 46 A HA 0.627 4.947 4.320 -0.001 0.000 0.318 46 A C -2.039 175.483 177.584 -0.103 0.000 1.347 46 A CA -1.063 50.906 52.037 -0.115 0.000 0.842 46 A CB -0.269 18.685 19.000 -0.078 0.000 1.148 46 A HN 0.543 nan 8.150 nan 0.000 0.499 47 P HA 0.559 nan 4.420 nan 0.000 0.278 47 P C -2.947 174.240 177.300 -0.189 0.000 1.258 47 P CA -1.419 61.593 63.100 -0.146 0.000 0.811 47 P CB 0.391 32.024 31.700 -0.111 0.000 1.063 48 P HA 0.052 nan 4.420 nan 0.000 0.274 48 P C -0.455 176.757 177.300 -0.147 0.000 1.246 48 P CA -0.220 62.682 63.100 -0.330 0.000 0.795 48 P CB 0.382 31.543 31.700 -0.898 0.000 1.006 49 V N 1.971 121.872 119.914 -0.021 0.000 2.370 49 V HA 0.131 4.251 4.120 -0.001 0.000 0.257 49 V C 1.440 177.638 176.094 0.173 0.000 1.064 49 V CA 0.715 63.078 62.300 0.105 0.000 0.975 49 V CB -0.409 31.536 31.823 0.203 0.000 1.067 49 V HN 0.824 nan 8.190 nan 0.000 0.485 50 T N -0.534 114.108 114.554 0.147 0.000 3.058 50 T HA 0.196 4.545 4.350 -0.001 0.000 0.278 50 T C 0.459 175.281 174.700 0.204 0.000 0.974 50 T CA 0.333 62.520 62.100 0.146 0.000 0.893 50 T CB 0.337 69.259 68.868 0.089 0.000 1.138 50 T HN 0.670 nan 8.240 nan 0.000 0.529 51 T N -1.318 113.403 114.554 0.278 0.000 2.903 51 T HA 0.595 4.945 4.350 -0.001 0.000 0.299 51 T C 1.140 176.024 174.700 0.306 0.000 1.093 51 T CA -0.510 61.755 62.100 0.275 0.000 1.002 51 T CB 1.813 70.766 68.868 0.141 0.000 1.127 51 T HN -0.174 nan 8.240 nan 0.000 0.488 52 V N 1.204 121.220 119.914 0.170 0.000 2.332 52 V HA -0.157 3.962 4.120 -0.001 0.000 0.248 52 V C 2.754 178.802 176.094 -0.076 0.000 1.055 52 V CA 2.268 64.482 62.300 -0.143 0.000 1.038 52 V CB -0.928 30.817 31.823 -0.131 0.000 0.651 52 V HN 1.066 nan 8.190 nan 0.000 0.450 53 E N 0.288 120.492 120.200 0.005 0.000 2.031 53 E HA -0.247 4.102 4.350 -0.001 0.000 0.193 53 E C 2.314 178.935 176.600 0.034 0.000 0.994 53 E CA 1.446 57.852 56.400 0.011 0.000 0.800 53 E CB -0.242 29.472 29.700 0.024 0.000 0.752 53 E HN 0.559 nan 8.360 nan 0.000 0.447 54 A N 1.203 124.063 122.820 0.067 0.000 1.908 54 A HA -0.170 4.149 4.320 -0.001 0.000 0.218 54 A C 2.371 180.037 177.584 0.137 0.000 1.181 54 A CA 2.023 54.113 52.037 0.088 0.000 0.627 54 A CB -0.760 18.293 19.000 0.088 0.000 0.818 54 A HN 0.414 nan 8.150 nan 0.000 0.445 55 A N -0.706 122.199 122.820 0.142 0.000 1.902 55 A HA 0.013 4.333 4.320 -0.001 0.000 0.217 55 A C 2.236 179.862 177.584 0.069 0.000 1.181 55 A CA 1.753 53.884 52.037 0.156 0.000 0.623 55 A CB -0.886 18.130 19.000 0.027 0.000 0.818 55 A HN 0.388 nan 8.150 nan 0.000 0.443 56 V N -0.200 119.709 119.914 -0.007 0.000 2.295 56 V HA -0.242 3.877 4.120 -0.001 0.000 0.246 56 V C 3.059 179.169 176.094 0.028 0.000 1.049 56 V CA 1.963 64.251 62.300 -0.020 0.000 1.024 56 V CB -1.176 30.621 31.823 -0.044 0.000 0.648 56 V HN 0.619 nan 8.190 nan 0.000 0.447 57 A N -0.943 121.914 122.820 0.062 0.000 1.877 57 A HA -0.258 4.062 4.320 -0.001 0.000 0.216 57 A C 2.214 179.890 177.584 0.154 0.000 1.186 57 A CA 1.979 54.067 52.037 0.084 0.000 0.620 57 A CB -0.800 18.246 19.000 0.077 0.000 0.822 57 A HN 0.579 nan 8.150 nan 0.000 0.443 58 Y N 0.709 121.026 120.300 0.028 0.000 2.128 58 Y HA -0.227 4.323 4.550 -0.000 0.000 0.284 58 Y C 2.482 178.407 175.900 0.042 0.000 1.154 58 Y CA 1.941 60.067 58.100 0.044 0.000 1.149 58 Y CB -0.708 37.791 38.460 0.065 0.000 0.976 58 Y HN 0.387 nan 8.280 nan 0.000 0.505 59 R N -0.234 120.260 120.500 -0.011 0.000 2.091 59 R HA -0.249 4.090 4.340 -0.001 0.000 0.238 59 R C 2.311 178.570 176.300 -0.069 0.000 1.136 59 R CA 1.912 57.941 56.100 -0.118 0.000 0.959 59 R CB -0.297 29.955 30.300 -0.080 0.000 0.856 59 R HN 0.305 nan 8.270 nan 0.000 0.437 60 Q N 0.572 120.365 119.800 -0.012 0.000 2.119 60 Q HA -0.078 4.262 4.340 -0.001 0.000 0.201 60 Q C 1.905 177.915 176.000 0.015 0.000 0.972 60 Q CA 1.679 57.482 55.803 -0.000 0.000 0.847 60 Q CB 0.001 28.746 28.738 0.011 0.000 0.903 60 Q HN 0.325 nan 8.270 nan 0.000 0.433 61 R N -0.388 120.140 120.500 0.046 0.000 2.081 61 R HA -0.086 4.253 4.340 -0.001 0.000 0.235 61 R C 2.331 178.654 176.300 0.038 0.000 1.131 61 R CA 1.536 57.677 56.100 0.067 0.000 0.960 61 R CB -0.464 29.922 30.300 0.144 0.000 0.856 61 R HN 0.340 nan 8.270 nan 0.000 0.436 62 I N 0.924 121.481 120.570 -0.021 0.000 2.179 62 I HA -0.306 3.864 4.170 -0.001 0.000 0.242 62 I C 2.265 178.402 176.117 0.034 0.000 1.088 62 I CA 1.381 62.666 61.300 -0.025 0.000 1.357 62 I CB -0.271 37.657 38.000 -0.121 0.000 1.051 62 I HN 0.140 nan 8.210 nan 0.000 0.409 63 L N 0.194 121.429 121.223 0.021 0.000 2.083 63 L HA -0.227 4.113 4.340 -0.001 0.000 0.209 63 L C 2.075 178.959 176.870 0.025 0.000 1.083 63 L CA 1.106 55.968 54.840 0.036 0.000 0.752 63 L CB -0.716 41.347 42.059 0.007 0.000 0.899 63 L HN 0.263 nan 8.230 nan 0.000 0.433 64 D N 0.425 120.835 120.400 0.017 0.000 2.182 64 D HA -0.160 4.479 4.640 -0.001 0.000 0.201 64 D C 2.014 178.317 176.300 0.005 0.000 0.986 64 D CA 1.486 55.493 54.000 0.010 0.000 0.847 64 D CB 0.037 40.846 40.800 0.016 0.000 0.942 64 D HN 0.337 nan 8.370 nan 0.000 0.467 65 A N 0.141 122.969 122.820 0.013 0.000 2.251 65 A HA 0.152 4.472 4.320 -0.001 0.000 0.209 65 A C 0.823 178.395 177.584 -0.020 0.000 1.187 65 A CA -0.111 51.928 52.037 0.003 0.000 0.823 65 A CB 0.349 19.362 19.000 0.021 0.000 0.846 65 A HN 0.023 nan 8.150 nan 0.000 0.486 66 V N 2.694 122.603 119.914 -0.008 0.000 2.408 66 V HA 0.193 4.313 4.120 -0.001 0.000 0.267 66 V C -2.245 173.772 176.094 -0.127 0.000 1.047 66 V CA -1.568 60.715 62.300 -0.028 0.000 0.937 66 V CB 0.625 32.502 31.823 0.090 0.000 0.999 66 V HN 0.252 nan 8.190 nan 0.000 0.472 67 P HA 0.058 nan 4.420 nan 0.000 0.263 67 P C 0.026 177.131 177.300 -0.325 0.000 1.175 67 P CA 0.136 62.999 63.100 -0.395 0.000 0.761 67 P CB 0.370 31.639 31.700 -0.719 0.000 0.794 68 A N 3.296 126.013 122.820 -0.171 0.000 2.584 68 A HA 0.343 4.663 4.320 -0.001 0.000 0.239 68 A C 1.620 179.166 177.584 -0.063 0.000 1.043 68 A CA 0.959 52.944 52.037 -0.086 0.000 0.756 68 A CB -1.296 17.671 19.000 -0.055 0.000 0.963 68 A HN 0.931 nan 8.150 nan 0.000 0.511 69 G N 1.713 110.521 108.800 0.013 0.000 2.213 69 G HA2 -0.197 3.763 3.960 -0.001 0.000 0.226 69 G HA3 -0.197 3.763 3.960 -0.001 0.000 0.226 69 G C 0.126 175.145 174.900 0.199 0.000 0.992 69 G CA 0.375 45.524 45.100 0.082 0.000 0.632 69 G HN 1.103 nan 8.290 nan 0.000 0.511 70 H N 1.086 120.163 119.070 0.012 0.000 2.668 70 H HA 0.389 4.945 4.556 -0.001 0.000 0.303 70 H C -0.800 174.564 175.328 0.060 0.000 1.074 70 H CA -0.356 55.709 56.048 0.029 0.000 1.406 70 H CB 1.452 31.227 29.762 0.022 0.000 1.442 70 H HN 0.109 nan 8.280 nan 0.000 0.482 71 D N 4.804 125.299 120.400 0.158 0.000 2.524 71 D HA 0.040 4.680 4.640 -0.001 0.000 0.222 71 D C -1.167 175.214 176.300 0.136 0.000 1.142 71 D CA -0.356 53.704 54.000 0.101 0.000 0.973 71 D CB -0.644 40.176 40.800 0.034 0.000 1.025 71 D HN 0.244 nan 8.370 nan 0.000 0.519 72 F N 1.828 121.781 119.950 0.005 0.000 2.467 72 F HA 0.482 5.009 4.527 -0.001 0.000 0.336 72 F C -0.809 174.966 175.800 -0.042 0.000 1.123 72 F CA -0.611 57.380 58.000 -0.015 0.000 0.964 72 F CB 1.848 40.863 39.000 0.025 0.000 1.136 72 F HN -0.111 nan 8.300 nan 0.000 0.447 73 T N 7.905 121.914 114.554 -0.909 0.000 2.791 73 T HA 0.375 4.725 4.350 -0.001 0.000 0.288 73 T C -2.849 171.195 174.700 -1.092 0.000 0.999 73 T CA -1.376 60.261 62.100 -0.773 0.000 0.952 73 T CB 1.307 69.931 68.868 -0.406 0.000 0.938 73 T HN 0.329 nan 8.240 nan 0.000 0.444 74 P HA 0.320 nan 4.420 nan 0.000 0.281 74 P C -0.869 176.243 177.300 -0.313 0.000 1.252 74 P CA -0.500 62.285 63.100 -0.524 0.000 0.778 74 P CB 0.789 32.346 31.700 -0.238 0.000 0.895 75 L N 4.264 125.338 121.223 -0.248 0.000 2.265 75 L HA 0.388 4.728 4.340 -0.001 0.000 0.289 75 L C 0.837 177.692 176.870 -0.025 0.000 1.033 75 L CA -0.730 54.029 54.840 -0.134 0.000 0.814 75 L CB 0.783 42.751 42.059 -0.151 0.000 1.203 75 L HN 0.188 nan 8.230 nan 0.000 0.423 76 M N 2.280 121.908 119.600 0.047 0.000 2.291 76 M HA 0.486 4.965 4.480 -0.001 0.000 0.324 76 M C 0.306 176.788 176.300 0.302 0.000 1.148 76 M CA -0.328 55.071 55.300 0.164 0.000 1.104 76 M CB 1.136 33.835 32.600 0.166 0.000 1.483 76 M HN 0.608 nan 8.290 nan 0.000 0.467 77 T N -2.042 112.719 114.554 0.345 0.000 2.896 77 T HA 0.534 4.884 4.350 -0.001 0.000 0.297 77 T C -0.864 173.933 174.700 0.160 0.000 1.108 77 T CA -0.886 61.362 62.100 0.246 0.000 1.004 77 T CB 1.885 70.832 68.868 0.131 0.000 1.159 77 T HN 0.789 nan 8.240 nan 0.000 0.499 78 C N 2.637 121.774 119.300 -0.272 0.000 2.319 78 C HA 0.613 5.073 4.460 -0.001 0.000 0.335 78 C C -0.255 174.687 174.990 -0.079 0.000 1.274 78 C CA -0.854 57.892 59.018 -0.454 0.000 1.806 78 C CB -0.788 26.252 27.740 -1.166 0.000 2.329 78 C HN 0.934 nan 8.230 nan 0.000 0.524 79 Y N 6.495 126.770 120.300 -0.042 0.000 2.436 79 Y HA 0.458 5.007 4.550 -0.001 0.000 0.343 79 Y C 0.121 176.026 175.900 0.009 0.000 1.008 79 Y CA -0.121 58.014 58.100 0.058 0.000 1.241 79 Y CB 0.349 38.874 38.460 0.108 0.000 1.153 79 Y HN 0.621 nan 8.280 nan 0.000 0.521 80 L N 6.640 127.837 121.223 -0.043 0.000 2.416 80 L HA 0.273 4.613 4.340 -0.001 0.000 0.272 80 L C 0.395 177.326 176.870 0.102 0.000 1.161 80 L CA -0.089 54.747 54.840 -0.007 0.000 0.845 80 L CB 0.599 42.610 42.059 -0.079 0.000 1.119 80 L HN 0.703 nan 8.230 nan 0.000 0.464 81 T N -2.811 111.816 114.554 0.122 0.000 2.916 81 T HA 0.258 4.607 4.350 -0.001 0.000 0.292 81 T C 0.430 175.174 174.700 0.074 0.000 1.055 81 T CA -0.895 61.289 62.100 0.140 0.000 1.009 81 T CB 1.916 70.874 68.868 0.151 0.000 1.118 81 T HN 0.416 nan 8.240 nan 0.000 0.497 82 D N 1.228 121.668 120.400 0.067 0.000 2.190 82 D HA -0.100 4.539 4.640 -0.001 0.000 0.200 82 D C 1.991 178.312 176.300 0.035 0.000 0.992 82 D CA 2.022 56.048 54.000 0.043 0.000 0.854 82 D CB -0.159 40.665 40.800 0.039 0.000 0.936 82 D HN 0.720 nan 8.370 nan 0.000 0.462 83 S N -0.512 115.212 115.700 0.040 0.000 2.540 83 S HA 0.118 4.588 4.470 -0.001 0.000 0.218 83 S C 0.638 175.259 174.600 0.035 0.000 0.977 83 S CA -0.630 57.590 58.200 0.033 0.000 0.918 83 S CB -0.047 63.172 63.200 0.032 0.000 0.806 83 S HN 0.102 nan 8.310 nan 0.000 0.496 84 L N 3.389 124.635 121.223 0.039 0.000 2.490 84 L HA 0.310 4.649 4.340 -0.001 0.000 0.274 84 L C -0.064 176.825 176.870 0.032 0.000 1.201 84 L CA 0.326 55.190 54.840 0.040 0.000 0.869 84 L CB 0.210 42.291 42.059 0.036 0.000 1.123 84 L HN 0.106 nan 8.230 nan 0.000 0.484 85 D N 6.582 127.006 120.400 0.040 0.000 2.343 85 D HA 0.152 4.792 4.640 -0.001 0.000 0.255 85 D C -1.819 174.503 176.300 0.038 0.000 1.187 85 D CA -1.909 52.113 54.000 0.037 0.000 0.875 85 D CB 1.607 42.434 40.800 0.045 0.000 1.136 85 D HN 0.408 nan 8.370 nan 0.000 0.469 86 P HA -0.117 nan 4.420 nan 0.000 0.219 86 P C 0.874 178.198 177.300 0.041 0.000 1.146 86 P CA 0.740 63.852 63.100 0.020 0.000 0.808 86 P CB 0.305 32.009 31.700 0.007 0.000 0.779 87 N N -0.320 118.408 118.700 0.047 0.000 2.223 87 N HA -0.170 4.569 4.740 -0.001 0.000 0.185 87 N C 1.736 177.299 175.510 0.089 0.000 1.016 87 N CA 1.100 54.186 53.050 0.060 0.000 0.863 87 N CB -0.490 38.026 38.487 0.048 0.000 0.983 87 N HN 0.263 nan 8.380 nan 0.000 0.429 88 E N 1.051 121.311 120.200 0.100 0.000 2.046 88 E HA 0.022 4.372 4.350 -0.001 0.000 0.190 88 E C 2.003 178.743 176.600 0.232 0.000 0.982 88 E CA 0.401 56.889 56.400 0.147 0.000 0.800 88 E CB -0.330 29.451 29.700 0.135 0.000 0.756 88 E HN 0.179 nan 8.360 nan 0.000 0.449 89 L N 0.777 122.103 121.223 0.172 0.000 1.989 89 L HA -0.214 4.125 4.340 -0.001 0.000 0.211 89 L C 2.512 179.537 176.870 0.259 0.000 1.071 89 L CA 2.292 57.236 54.840 0.172 0.000 0.749 89 L CB -0.482 41.584 42.059 0.012 0.000 0.890 89 L HN 0.392 nan 8.230 nan 0.000 0.431 90 E N -0.138 120.162 120.200 0.166 0.000 2.051 90 E HA -0.310 4.040 4.350 -0.001 0.000 0.192 90 E C 2.287 179.030 176.600 0.240 0.000 0.991 90 E CA 1.260 57.772 56.400 0.186 0.000 0.799 90 E CB -0.051 29.715 29.700 0.110 0.000 0.748 90 E HN 0.323 nan 8.360 nan 0.000 0.449 91 R N -0.221 120.387 120.500 0.181 0.000 2.094 91 R HA -0.153 4.187 4.340 -0.001 0.000 0.239 91 R C 2.425 178.802 176.300 0.128 0.000 1.137 91 R CA 1.886 58.066 56.100 0.133 0.000 0.943 91 R CB -0.724 29.634 30.300 0.096 0.000 0.850 91 R HN 0.292 nan 8.270 nan 0.000 0.433 92 G N -0.072 108.836 108.800 0.181 0.000 2.469 92 G HA2 -0.322 3.637 3.960 -0.001 0.000 0.220 92 G HA3 -0.322 3.637 3.960 -0.001 0.000 0.220 92 G C 1.251 176.251 174.900 0.166 0.000 1.136 92 G CA 0.780 45.895 45.100 0.025 0.000 0.759 92 G HN 0.399 nan 8.290 nan 0.000 0.562 93 F N 2.165 122.237 119.950 0.204 0.000 2.113 93 F HA -0.046 4.481 4.527 -0.000 0.000 0.297 93 F C 2.448 178.288 175.800 0.067 0.000 1.103 93 F CA 1.592 59.684 58.000 0.153 0.000 1.248 93 F CB -0.217 38.869 39.000 0.144 0.000 0.999 93 F HN 0.051 nan 8.300 nan 0.000 0.475 94 N N 0.741 119.510 118.700 0.115 0.000 2.120 94 N HA -0.178 4.562 4.740 -0.001 0.000 0.188 94 N C 1.583 177.041 175.510 -0.087 0.000 1.024 94 N CA 1.641 54.680 53.050 -0.018 0.000 0.852 94 N CB -0.582 37.943 38.487 0.064 0.000 1.003 94 N HN 0.489 nan 8.380 nan 0.000 0.424 95 E N -0.271 119.894 120.200 -0.058 0.000 2.516 95 E HA 0.044 4.394 4.350 -0.001 0.000 0.199 95 E C 0.819 177.347 176.600 -0.120 0.000 1.069 95 E CA 0.342 56.691 56.400 -0.084 0.000 0.876 95 E CB -0.108 29.544 29.700 -0.079 0.000 0.843 95 E HN 0.446 nan 8.360 nan 0.000 0.530 96 G N 0.427 109.131 108.800 -0.159 0.000 2.162 96 G HA2 -0.311 3.649 3.960 -0.001 0.000 0.260 96 G HA3 -0.311 3.649 3.960 -0.001 0.000 0.260 96 G C 0.974 175.798 174.900 -0.126 0.000 0.976 96 G CA 0.461 45.464 45.100 -0.162 0.000 0.655 96 G HN 0.249 nan 8.290 nan 0.000 0.533 97 V N -0.581 119.243 119.914 -0.150 0.000 2.331 97 V HA 0.263 4.383 4.120 -0.001 0.000 0.242 97 V C 1.381 177.393 176.094 -0.136 0.000 1.034 97 V CA 1.426 63.592 62.300 -0.223 0.000 1.027 97 V CB -0.290 31.284 31.823 -0.414 0.000 0.667 97 V HN 0.329 nan 8.190 nan 0.000 0.457 98 F N 0.246 120.255 119.950 0.098 0.000 2.405 98 F HA 0.276 4.803 4.527 -0.001 0.000 0.355 98 F C 1.409 177.347 175.800 0.231 0.000 1.121 98 F CA -0.425 57.674 58.000 0.165 0.000 1.112 98 F CB 1.494 40.618 39.000 0.207 0.000 1.126 98 F HN -0.153 nan 8.300 nan 0.000 0.481 99 T N 2.163 116.955 114.554 0.396 0.000 3.009 99 T HA 0.282 4.632 4.350 -0.001 0.000 0.258 99 T C 0.502 175.475 174.700 0.455 0.000 1.063 99 T CA 0.749 63.072 62.100 0.373 0.000 1.139 99 T CB 0.161 69.178 68.868 0.248 0.000 0.890 99 T HN 0.649 nan 8.240 nan 0.000 0.471 100 A N -0.163 122.866 122.820 0.348 0.000 2.581 100 A HA 0.865 5.185 4.320 -0.001 0.000 0.290 100 A C -1.354 176.270 177.584 0.066 0.000 1.119 100 A CA -0.445 51.721 52.037 0.216 0.000 0.670 100 A CB 0.680 19.844 19.000 0.273 0.000 1.280 100 A HN 0.334 nan 8.150 nan 0.000 0.425 104 Y N 5.618 125.780 120.300 -0.230 0.000 2.334 104 Y HA 0.659 5.209 4.550 -0.001 0.000 0.328 104 Y C -1.830 174.003 175.900 -0.111 0.000 1.130 104 Y CA -1.800 56.187 58.100 -0.187 0.000 1.163 104 Y CB 1.141 39.444 38.460 -0.262 0.000 1.207 104 Y HN 0.446 nan 8.280 nan 0.000 0.471 105 P HA 0.029 nan 4.420 nan 0.000 0.269 105 P C -0.804 176.537 177.300 0.068 0.000 1.209 105 P CA -0.281 62.867 63.100 0.079 0.000 0.776 105 P CB 0.608 32.347 31.700 0.065 0.000 0.876 106 A N 3.336 126.199 122.820 0.071 0.000 2.553 106 A HA 0.053 4.373 4.320 -0.001 0.000 0.258 106 A C 0.612 178.216 177.584 0.032 0.000 1.069 106 A CA 0.369 52.438 52.037 0.054 0.000 0.767 106 A CB -1.404 17.626 19.000 0.050 0.000 0.997 106 A HN 0.690 nan 8.150 nan 0.000 0.512 116 V N 1.761 121.721 119.914 0.076 0.000 2.427 116 V HA 0.455 4.575 4.120 -0.001 0.000 0.286 116 V C 1.693 177.824 176.094 0.061 0.000 1.034 116 V CA 0.540 62.876 62.300 0.060 0.000 0.893 116 V CB 1.264 33.107 31.823 0.033 0.000 0.982 116 V HN 1.135 nan 8.190 nan 0.000 0.452 117 T N 0.666 115.251 114.554 0.051 0.000 2.852 117 T HA 0.053 4.403 4.350 -0.001 0.000 0.256 117 T C 0.699 175.423 174.700 0.040 0.000 1.038 117 T CA 0.767 62.894 62.100 0.045 0.000 1.141 117 T CB 0.091 68.980 68.868 0.035 0.000 0.869 117 T HN 0.750 nan 8.240 nan 0.000 0.439 118 S N -0.423 115.295 115.700 0.030 0.000 2.569 118 S HA 0.613 5.082 4.470 -0.001 0.000 0.280 118 S C 0.749 175.356 174.600 0.011 0.000 1.111 118 S CA -0.680 57.531 58.200 0.018 0.000 0.887 118 S CB 1.941 65.146 63.200 0.008 0.000 1.095 118 S HN -0.053 nan 8.310 nan 0.000 0.476 119 V N 1.288 121.202 119.914 -0.001 0.000 2.332 119 V HA -0.181 3.939 4.120 -0.001 0.000 0.248 119 V C 2.042 178.127 176.094 -0.015 0.000 1.055 119 V CA 2.312 64.605 62.300 -0.013 0.000 1.038 119 V CB -0.833 30.969 31.823 -0.036 0.000 0.651 119 V HN 0.902 nan 8.190 nan 0.000 0.450 120 D N 0.352 120.743 120.400 -0.016 0.000 2.149 120 D HA -0.146 4.494 4.640 -0.001 0.000 0.198 120 D C 2.206 178.502 176.300 -0.006 0.000 0.990 120 D CA 1.641 55.633 54.000 -0.013 0.000 0.839 120 D CB -0.306 40.487 40.800 -0.012 0.000 0.948 120 D HN 0.462 nan 8.370 nan 0.000 0.460 121 A N 0.741 123.561 122.820 0.000 0.000 2.019 121 A HA -0.103 4.217 4.320 -0.001 0.000 0.219 121 A C 2.050 179.636 177.584 0.004 0.000 1.164 121 A CA 1.053 53.093 52.037 0.005 0.000 0.644 121 A CB -0.609 18.398 19.000 0.012 0.000 0.805 121 A HN 0.447 nan 8.150 nan 0.000 0.449 122 I N -5.506 115.064 120.570 -0.000 0.000 3.914 122 I HA 0.234 4.404 4.170 -0.001 0.000 0.333 122 I C 1.380 177.489 176.117 -0.013 0.000 1.449 122 I CA -0.238 61.059 61.300 -0.004 0.000 1.135 122 I CB 0.251 38.248 38.000 -0.005 0.000 1.073 122 I HN -0.092 nan 8.210 nan 0.000 0.401 123 M N 1.950 121.542 119.600 -0.013 0.000 2.106 123 M HA -0.065 4.415 4.480 -0.001 0.000 0.259 123 M C -0.338 175.951 176.300 -0.019 0.000 1.068 123 M CA 2.087 57.376 55.300 -0.018 0.000 1.100 123 M CB -2.170 30.420 32.600 -0.016 0.000 1.351 123 M HN 0.198 nan 8.290 nan 0.000 0.404 124 P HA -0.082 nan 4.420 nan 0.000 0.216 124 P C 1.906 179.195 177.300 -0.019 0.000 1.150 124 P CA 1.040 64.132 63.100 -0.013 0.000 0.837 124 P CB -0.095 31.602 31.700 -0.006 0.000 0.786 125 V N -0.537 119.365 119.914 -0.020 0.000 2.307 125 V HA -0.203 3.917 4.120 -0.001 0.000 0.245 125 V C 2.443 178.508 176.094 -0.048 0.000 1.045 125 V CA 1.587 63.868 62.300 -0.030 0.000 1.024 125 V CB -1.223 30.583 31.823 -0.028 0.000 0.651 125 V HN 0.058 nan 8.190 nan 0.000 0.449 126 L N -0.380 120.815 121.223 -0.045 0.000 2.093 126 L HA -0.173 4.166 4.340 -0.001 0.000 0.208 126 L C 2.571 179.407 176.870 -0.056 0.000 1.085 126 L CA 1.592 56.399 54.840 -0.054 0.000 0.755 126 L CB -0.658 41.374 42.059 -0.044 0.000 0.904 126 L HN 0.387 nan 8.230 nan 0.000 0.435 127 E N -0.114 120.060 120.200 -0.044 0.000 2.077 127 E HA -0.266 4.084 4.350 -0.001 0.000 0.193 127 E C 2.237 178.807 176.600 -0.049 0.000 0.989 127 E CA 0.998 57.373 56.400 -0.041 0.000 0.800 127 E CB -0.046 29.636 29.700 -0.029 0.000 0.746 127 E HN 0.200 nan 8.360 nan 0.000 0.452 128 R N 0.945 121.416 120.500 -0.049 0.000 2.091 128 R HA -0.103 4.237 4.340 -0.001 0.000 0.238 128 R C 2.106 178.346 176.300 -0.100 0.000 1.136 128 R CA 1.593 57.659 56.100 -0.056 0.000 0.959 128 R CB -0.281 29.994 30.300 -0.041 0.000 0.856 128 R HN 0.159 nan 8.270 nan 0.000 0.437 129 M N -0.193 119.334 119.600 -0.123 0.000 2.117 129 M HA -0.159 4.321 4.480 -0.001 0.000 0.262 129 M C 2.249 178.447 176.300 -0.169 0.000 1.065 129 M CA 2.057 57.244 55.300 -0.187 0.000 1.114 129 M CB -0.389 32.112 32.600 -0.165 0.000 1.361 129 M HN 0.286 nan 8.290 nan 0.000 0.408 130 E N 0.499 120.632 120.200 -0.112 0.000 2.085 130 E HA -0.220 4.130 4.350 -0.001 0.000 0.194 130 E C 1.879 178.429 176.600 -0.084 0.000 0.994 130 E CA 1.129 57.475 56.400 -0.090 0.000 0.801 130 E CB 0.219 29.882 29.700 -0.063 0.000 0.743 130 E HN 0.245 nan 8.360 nan 0.000 0.453 131 K N 0.565 120.921 120.400 -0.074 0.000 2.097 131 K HA -0.103 4.216 4.320 -0.001 0.000 0.205 131 K C 2.195 178.762 176.600 -0.055 0.000 1.050 131 K CA 1.167 57.422 56.287 -0.053 0.000 0.938 131 K CB -0.309 32.169 32.500 -0.036 0.000 0.718 131 K HN 0.482 nan 8.250 nan 0.000 0.442 132 I N -3.185 117.327 120.570 -0.096 0.000 3.728 132 I HA 0.243 4.412 4.170 -0.001 0.000 0.307 132 I C 0.733 176.791 176.117 -0.099 0.000 1.276 132 I CA 0.580 61.834 61.300 -0.078 0.000 1.285 132 I CB -0.118 37.820 38.000 -0.103 0.000 1.038 132 I HN 0.133 nan 8.210 nan 0.000 0.445 133 G N 2.515 111.225 108.800 -0.150 0.000 2.160 133 G HA2 -0.310 3.650 3.960 -0.001 0.000 0.244 133 G HA3 -0.310 3.650 3.960 -0.001 0.000 0.244 133 G C 0.050 174.821 174.900 -0.215 0.000 1.022 133 G CA 0.378 45.404 45.100 -0.125 0.000 0.741 133 G HN 0.560 nan 8.290 nan 0.000 0.508 134 M N 1.546 120.872 119.600 -0.456 0.000 2.120 134 M HA 0.474 4.954 4.480 -0.001 0.000 0.354 134 M C -1.992 174.171 176.300 -0.227 0.000 1.287 134 M CA -2.158 52.829 55.300 -0.523 0.000 1.103 134 M CB 1.119 33.238 32.600 -0.802 0.000 1.623 134 M HN -0.007 nan 8.290 nan 0.000 0.471 135 P HA 0.126 nan 4.420 nan 0.000 0.271 135 P C -1.335 175.934 177.300 -0.052 0.000 1.218 135 P CA -0.405 62.637 63.100 -0.097 0.000 0.780 135 P CB 0.573 32.175 31.700 -0.163 0.000 0.901 136 L N 3.849 125.049 121.223 -0.038 0.000 2.287 136 L HA 0.371 4.711 4.340 -0.001 0.000 0.287 136 L C -0.922 175.932 176.870 -0.027 0.000 1.022 136 L CA -0.338 54.476 54.840 -0.044 0.000 0.814 136 L CB 0.322 42.351 42.059 -0.050 0.000 1.217 136 L HN 0.180 nan 8.230 nan 0.000 0.420 137 L N 6.110 127.304 121.223 -0.048 0.000 2.295 137 L HA 0.631 4.971 4.340 -0.001 0.000 0.285 137 L C -0.753 176.033 176.870 -0.139 0.000 1.035 137 L CA -0.939 53.865 54.840 -0.061 0.000 0.806 137 L CB 1.607 43.638 42.059 -0.047 0.000 1.214 137 L HN 0.291 nan 8.230 nan 0.000 0.426 138 V N 1.557 121.391 119.914 -0.133 0.000 2.444 138 V HA 0.185 4.305 4.120 -0.001 0.000 0.294 138 V C -0.352 175.628 176.094 -0.189 0.000 1.022 138 V CA -0.629 61.565 62.300 -0.177 0.000 0.850 138 V CB 1.503 33.218 31.823 -0.180 0.000 0.992 138 V HN 0.702 nan 8.190 nan 0.000 0.426 139 H N 3.595 122.483 119.070 -0.304 0.000 2.969 139 H HA 0.468 5.024 4.556 -0.001 0.000 0.269 139 H C 0.794 175.897 175.328 -0.375 0.000 1.223 139 H CA -0.124 55.828 56.048 -0.160 0.000 1.400 139 H CB 0.675 30.425 29.762 -0.020 0.000 1.500 139 H HN 0.812 nan 8.280 nan 0.000 0.486 140 G N 5.210 113.751 108.800 -0.431 0.000 2.915 140 G HA2 0.170 4.129 3.960 -0.001 0.000 0.298 140 G HA3 0.170 4.129 3.960 -0.001 0.000 0.298 140 G C -0.645 173.823 174.900 -0.719 0.000 0.837 140 G CA -0.442 43.903 45.100 -1.259 0.000 1.752 140 G HN 0.719 nan 8.290 nan 0.000 0.526 141 E N 0.491 120.416 120.200 -0.458 0.000 2.308 141 E HA 0.316 4.665 4.350 -0.001 0.000 0.275 141 E C -0.215 176.526 176.600 0.234 0.000 0.890 141 E CA -0.923 55.504 56.400 0.046 0.000 0.754 141 E CB 2.916 32.709 29.700 0.156 0.000 1.207 141 E HN 0.295 nan 8.360 nan 0.000 0.426 142 V N -0.125 119.975 119.914 0.309 0.000 2.953 142 V HA 0.454 4.574 4.120 -0.001 0.000 0.304 142 V C 0.691 176.882 176.094 0.163 0.000 1.073 142 V CA 0.247 62.697 62.300 0.249 0.000 1.064 142 V CB 1.230 33.172 31.823 0.199 0.000 1.047 142 V HN 0.963 nan 8.190 nan 0.000 0.478 143 T N -1.881 112.759 114.554 0.143 0.000 3.111 143 T HA 0.185 4.535 4.350 -0.001 0.000 0.284 143 T C 0.579 175.337 174.700 0.096 0.000 0.983 143 T CA -0.028 62.131 62.100 0.098 0.000 0.900 143 T CB -0.680 68.226 68.868 0.064 0.000 1.132 143 T HN 0.932 nan 8.240 nan 0.000 0.531 144 H N 1.647 120.745 119.070 0.046 0.000 3.001 144 H HA 0.371 4.927 4.556 -0.001 0.000 0.334 144 H C 1.619 176.966 175.328 0.032 0.000 1.034 144 H CA 0.749 56.817 56.048 0.035 0.000 1.420 144 H CB 1.339 31.120 29.762 0.031 0.000 1.405 144 H HN 0.322 nan 8.280 nan 0.000 0.593 145 A N 4.443 127.237 122.820 -0.043 0.000 1.986 145 A HA -0.202 4.118 4.320 -0.001 0.000 0.220 145 A C 1.790 179.483 177.584 0.181 0.000 1.171 145 A CA 1.804 53.869 52.037 0.047 0.000 0.640 145 A CB -0.097 18.872 19.000 -0.052 0.000 0.811 145 A HN 0.739 nan 8.150 nan 0.000 0.451 146 D N -0.630 120.009 120.400 0.399 0.000 2.363 146 D HA 0.113 4.752 4.640 -0.001 0.000 0.220 146 D C 0.236 176.611 176.300 0.124 0.000 0.994 146 D CA 0.392 54.520 54.000 0.214 0.000 0.890 146 D CB -0.086 40.795 40.800 0.135 0.000 0.906 146 D HN 0.476 nan 8.370 nan 0.000 0.530 147 I N 1.282 121.938 120.570 0.143 0.000 2.304 147 I HA 0.030 4.200 4.170 -0.001 0.000 0.291 147 I C 0.660 176.833 176.117 0.095 0.000 1.018 147 I CA -0.713 60.644 61.300 0.096 0.000 1.260 147 I CB 1.112 39.171 38.000 0.099 0.000 1.390 147 I HN -0.171 nan 8.210 nan 0.000 0.475 148 D N 5.972 126.430 120.400 0.096 0.000 2.571 148 D HA -0.096 4.543 4.640 -0.001 0.000 0.231 148 D C 1.215 177.577 176.300 0.102 0.000 1.133 148 D CA 0.410 54.482 54.000 0.121 0.000 0.862 148 D CB 1.094 41.989 40.800 0.159 0.000 1.179 148 D HN 0.602 nan 8.370 nan 0.000 0.474 149 I N 3.570 124.167 120.570 0.045 0.000 2.335 149 I HA -0.302 3.868 4.170 -0.001 0.000 0.251 149 I C 1.378 177.374 176.117 -0.201 0.000 1.129 149 I CA 1.173 62.407 61.300 -0.110 0.000 1.402 149 I CB -0.017 37.836 38.000 -0.245 0.000 1.069 149 I HN 0.389 nan 8.210 nan 0.000 0.424 150 F N 0.578 120.551 119.950 0.039 0.000 2.502 150 F HA -0.110 4.417 4.527 -0.001 0.000 0.298 150 F C 1.741 177.538 175.800 -0.005 0.000 1.111 150 F CA 0.644 58.653 58.000 0.015 0.000 1.445 150 F CB -0.278 38.739 39.000 0.028 0.000 1.081 150 F HN 0.122 nan 8.300 nan 0.000 0.558 151 D N -0.604 119.889 120.400 0.156 0.000 2.349 151 D HA 0.055 4.695 4.640 -0.001 0.000 0.214 151 D C 2.008 178.353 176.300 0.075 0.000 1.063 151 D CA 0.243 54.304 54.000 0.102 0.000 0.847 151 D CB -0.105 40.755 40.800 0.100 0.000 0.933 151 D HN 0.244 nan 8.370 nan 0.000 0.513 152 R N 0.554 121.091 120.500 0.061 0.000 2.115 152 R HA -0.051 4.289 4.340 -0.001 0.000 0.226 152 R C 2.004 178.374 176.300 0.116 0.000 1.100 152 R CA 0.763 56.913 56.100 0.084 0.000 0.980 152 R CB 0.104 30.444 30.300 0.066 0.000 0.875 152 R HN 0.230 nan 8.270 nan 0.000 0.445 153 E N 0.860 121.102 120.200 0.069 0.000 2.047 153 E HA -0.169 4.181 4.350 -0.001 0.000 0.191 153 E C 1.944 178.638 176.600 0.157 0.000 0.987 153 E CA 1.183 57.642 56.400 0.098 0.000 0.799 153 E CB -0.034 29.656 29.700 -0.017 0.000 0.752 153 E HN 0.324 nan 8.360 nan 0.000 0.449 154 A N 1.349 124.217 122.820 0.079 0.000 1.902 154 A HA -0.169 4.151 4.320 -0.001 0.000 0.217 154 A C 2.182 179.810 177.584 0.074 0.000 1.181 154 A CA 1.307 53.386 52.037 0.069 0.000 0.623 154 A CB -0.466 18.561 19.000 0.044 0.000 0.818 154 A HN 0.135 nan 8.150 nan 0.000 0.443 155 R N -1.728 118.823 120.500 0.085 0.000 2.115 155 R HA -0.068 4.272 4.340 -0.001 0.000 0.230 155 R C 1.854 178.188 176.300 0.057 0.000 1.111 155 R CA 1.163 57.298 56.100 0.059 0.000 0.976 155 R CB -0.962 29.378 30.300 0.067 0.000 0.870 155 R HN 0.654 nan 8.270 nan 0.000 0.445 156 F N 1.476 121.418 119.950 -0.014 0.000 2.134 156 F HA -0.130 4.397 4.527 -0.001 0.000 0.299 156 F C 2.124 177.848 175.800 -0.128 0.000 1.097 156 F CA 1.197 59.169 58.000 -0.046 0.000 1.264 156 F CB -0.160 38.833 39.000 -0.010 0.000 1.001 156 F HN -0.150 nan 8.300 nan 0.000 0.479 157 I N 0.756 121.321 120.570 -0.008 0.000 2.163 157 I HA -0.324 3.846 4.170 -0.001 0.000 0.243 157 I C 2.490 178.405 176.117 -0.336 0.000 1.085 157 I CA 2.053 63.191 61.300 -0.270 0.000 1.347 157 I CB -0.752 37.082 38.000 -0.277 0.000 1.044 157 I HN 0.321 nan 8.210 nan 0.000 0.408 158 E N 0.873 120.953 120.200 -0.199 0.000 2.072 158 E HA -0.182 4.168 4.350 -0.001 0.000 0.190 158 E C 2.082 178.577 176.600 -0.174 0.000 0.982 158 E CA 1.617 57.928 56.400 -0.148 0.000 0.803 158 E CB -0.304 29.349 29.700 -0.078 0.000 0.755 158 E HN 0.488 nan 8.360 nan 0.000 0.453 159 S N -0.349 115.222 115.700 -0.216 0.000 2.492 159 S HA 0.109 4.579 4.470 -0.001 0.000 0.218 159 S C 1.677 176.094 174.600 -0.305 0.000 1.016 159 S CA 0.343 58.420 58.200 -0.204 0.000 0.916 159 S CB 0.735 63.851 63.200 -0.140 0.000 0.791 159 S HN 0.195 nan 8.310 nan 0.000 0.513 160 V N 0.253 119.843 119.914 -0.540 0.000 3.102 160 V HA 0.291 4.411 4.120 -0.001 0.000 0.225 160 V C 2.124 177.861 176.094 -0.594 0.000 1.301 160 V CA 0.699 62.596 62.300 -0.672 0.000 1.308 160 V CB -0.366 30.757 31.823 -1.167 0.000 1.129 160 V HN 0.393 nan 8.190 nan 0.000 0.502 161 M N 1.390 120.550 119.600 -0.734 0.000 2.067 161 M HA -0.129 4.350 4.480 -0.001 0.000 0.260 161 M C 1.983 178.174 176.300 -0.181 0.000 1.069 161 M CA 2.418 57.484 55.300 -0.390 0.000 1.117 161 M CB -0.414 31.949 32.600 -0.394 0.000 1.334 161 M HN 0.380 nan 8.290 nan 0.000 0.407 162 E N -0.444 119.648 120.200 -0.180 0.000 2.072 162 E HA -0.077 4.272 4.350 -0.001 0.000 0.191 162 E C -0.811 175.773 176.600 -0.026 0.000 0.985 162 E CA 1.494 57.894 56.400 -0.000 0.000 0.801 162 E CB -1.426 28.281 29.700 0.012 0.000 0.750 162 E HN 0.333 nan 8.360 nan 0.000 0.452 163 P HA -0.154 nan 4.420 nan 0.000 0.215 163 P C 1.531 178.793 177.300 -0.064 0.000 1.157 163 P CA 1.080 64.136 63.100 -0.074 0.000 0.868 163 P CB -0.133 31.504 31.700 -0.105 0.000 0.788 164 L N -0.169 121.001 121.223 -0.089 0.000 2.012 164 L HA -0.141 4.198 4.340 -0.001 0.000 0.210 164 L C 2.285 179.136 176.870 -0.032 0.000 1.073 164 L CA 1.940 56.740 54.840 -0.066 0.000 0.748 164 L CB -0.884 41.125 42.059 -0.084 0.000 0.891 164 L HN -0.201 nan 8.230 nan 0.000 0.431 165 R N -1.121 119.373 120.500 -0.010 0.000 2.148 165 R HA -0.089 4.251 4.340 -0.001 0.000 0.227 165 R C 2.165 178.471 176.300 0.011 0.000 1.103 165 R CA 0.995 57.105 56.100 0.018 0.000 0.983 165 R CB -0.270 30.071 30.300 0.068 0.000 0.874 165 R HN 0.501 nan 8.270 nan 0.000 0.451 166 Q N 0.202 120.006 119.800 0.006 0.000 2.172 166 Q HA -0.112 4.227 4.340 -0.001 0.000 0.200 166 Q C 1.914 177.908 176.000 -0.009 0.000 0.964 166 Q CA 1.121 56.925 55.803 0.001 0.000 0.855 166 Q CB -0.095 28.642 28.738 -0.001 0.000 0.918 166 Q HN 0.307 nan 8.270 nan 0.000 0.444 167 R N 0.002 120.492 120.500 -0.017 0.000 2.093 167 R HA 0.065 4.405 4.340 -0.001 0.000 0.224 167 R C 0.292 176.581 176.300 -0.019 0.000 1.101 167 R CA 0.486 56.574 56.100 -0.020 0.000 0.979 167 R CB 0.315 30.599 30.300 -0.026 0.000 0.877 167 R HN 0.100 nan 8.270 nan 0.000 0.441 168 L N 1.524 122.735 121.223 -0.020 0.000 2.502 168 L HA 0.236 4.576 4.340 -0.001 0.000 0.247 168 L C 0.904 177.763 176.870 -0.018 0.000 1.180 168 L CA -0.436 54.391 54.840 -0.022 0.000 0.956 168 L CB 1.735 43.777 42.059 -0.029 0.000 1.282 168 L HN 0.169 nan 8.230 nan 0.000 0.470 169 T N -2.902 111.642 114.554 -0.016 0.000 3.035 169 T HA -0.048 4.302 4.350 -0.001 0.000 0.268 169 T C 1.471 176.161 174.700 -0.016 0.000 1.109 169 T CA 0.937 63.030 62.100 -0.011 0.000 1.119 169 T CB 0.271 69.133 68.868 -0.010 0.000 0.900 169 T HN 0.473 nan 8.240 nan 0.000 0.503 170 A N 0.267 123.071 122.820 -0.025 0.000 2.267 170 A HA 0.543 4.863 4.320 -0.001 0.000 0.213 170 A C 0.773 178.329 177.584 -0.047 0.000 1.192 170 A CA -0.468 51.547 52.037 -0.036 0.000 0.851 170 A CB -0.275 18.701 19.000 -0.039 0.000 0.881 170 A HN 0.483 nan 8.150 nan 0.000 0.494 171 L N 1.155 122.355 121.223 -0.039 0.000 2.462 171 L HA 0.187 4.527 4.340 -0.001 0.000 0.272 171 L C -0.022 176.833 176.870 -0.026 0.000 1.166 171 L CA 0.365 55.179 54.840 -0.045 0.000 0.880 171 L CB 0.263 42.300 42.059 -0.036 0.000 1.142 171 L HN 0.154 nan 8.230 nan 0.000 0.473 172 K N 4.480 124.850 120.400 -0.050 0.000 2.276 172 K HA 0.498 4.818 4.320 -0.001 0.000 0.285 172 K C -1.138 175.520 176.600 0.098 0.000 1.062 172 K CA -0.526 55.760 56.287 -0.001 0.000 0.918 172 K CB 1.296 33.673 32.500 -0.206 0.000 1.055 172 K HN 0.413 nan 8.250 nan 0.000 0.477 173 V N 3.613 123.654 119.914 0.212 0.000 2.540 173 V HA 0.245 4.365 4.120 -0.001 0.000 0.302 173 V C -0.438 175.707 176.094 0.086 0.000 1.035 173 V CA -1.032 61.339 62.300 0.118 0.000 0.873 173 V CB 1.959 33.819 31.823 0.062 0.000 0.992 173 V HN 0.431 nan 8.190 nan 0.000 0.428 174 V N 4.999 124.925 119.914 0.020 0.000 2.350 174 V HA 0.349 4.469 4.120 -0.001 0.000 0.276 174 V C -0.187 175.919 176.094 0.021 0.000 1.028 174 V CA -0.337 61.921 62.300 -0.071 0.000 0.860 174 V CB 1.301 33.108 31.823 -0.027 0.000 0.990 174 V HN 0.788 nan 8.190 nan 0.000 0.453 175 F N 4.884 124.755 119.950 -0.132 0.000 2.464 175 F HA 0.264 4.790 4.527 -0.001 0.000 0.353 175 F C 1.005 176.696 175.800 -0.182 0.000 1.191 175 F CA -0.724 57.210 58.000 -0.109 0.000 1.147 175 F CB 0.336 39.319 39.000 -0.029 0.000 1.294 175 F HN 0.546 nan 8.300 nan 0.000 0.583 176 E N 4.143 124.385 120.200 0.070 0.000 2.390 176 E HA -0.045 4.305 4.350 -0.001 0.000 0.261 176 E C 0.151 176.542 176.600 -0.348 0.000 1.076 176 E CA -0.126 56.152 56.400 -0.204 0.000 0.905 176 E CB 0.223 29.722 29.700 -0.335 0.000 0.984 176 E HN 0.699 nan 8.360 nan 0.000 0.427 177 H N -1.092 117.918 119.070 -0.099 0.000 2.133 177 H HA -0.218 4.338 4.556 -0.001 0.000 0.319 177 H C 0.064 175.167 175.328 -0.375 0.000 0.911 177 H CA 0.408 56.321 56.048 -0.226 0.000 1.058 177 H CB -2.537 27.066 29.762 -0.266 0.000 1.594 177 H HN 0.441 nan 8.280 nan 0.000 0.331 178 I N -1.618 118.806 120.570 -0.244 0.000 2.696 178 I HA 0.373 4.542 4.170 -0.001 0.000 0.284 178 I C 1.056 176.940 176.117 -0.387 0.000 1.129 178 I CA 0.193 61.231 61.300 -0.436 0.000 1.410 178 I CB 1.508 39.156 38.000 -0.588 0.000 1.399 178 I HN 0.532 nan 8.210 nan 0.000 0.579 179 T N -0.186 114.132 114.554 -0.394 0.000 3.087 179 T HA 0.219 4.569 4.350 -0.001 0.000 0.283 179 T C 0.492 175.091 174.700 -0.167 0.000 0.956 179 T CA 0.358 62.258 62.100 -0.333 0.000 0.894 179 T CB -0.317 68.281 68.868 -0.450 0.000 1.160 179 T HN 0.911 nan 8.240 nan 0.000 0.532 180 T N -1.277 113.167 114.554 -0.183 0.000 2.906 180 T HA 0.518 4.867 4.350 -0.001 0.000 0.295 180 T C 0.714 175.450 174.700 0.061 0.000 1.075 180 T CA -0.873 61.149 62.100 -0.129 0.000 1.005 180 T CB 2.813 71.517 68.868 -0.273 0.000 1.136 180 T HN -0.006 nan 8.240 nan 0.000 0.498 181 K N 0.656 121.267 120.400 0.351 0.000 2.103 181 K HA -0.187 4.133 4.320 -0.001 0.000 0.207 181 K C 1.124 177.781 176.600 0.094 0.000 1.048 181 K CA 2.227 58.619 56.287 0.175 0.000 0.930 181 K CB -0.456 32.132 32.500 0.148 0.000 0.716 181 K HN 0.708 nan 8.250 nan 0.000 0.444 182 D N 0.266 120.733 120.400 0.112 0.000 2.116 182 D HA -0.202 4.438 4.640 -0.001 0.000 0.193 182 D C 1.777 178.122 176.300 0.074 0.000 0.998 182 D CA 1.810 55.858 54.000 0.080 0.000 0.836 182 D CB -0.113 40.725 40.800 0.065 0.000 0.951 182 D HN 0.381 nan 8.370 nan 0.000 0.449 183 A N 0.513 123.326 122.820 -0.013 0.000 1.930 183 A HA 0.187 4.507 4.320 -0.001 0.000 0.215 183 A C 2.221 179.766 177.584 -0.065 0.000 1.176 183 A CA 1.506 53.493 52.037 -0.083 0.000 0.632 183 A CB -0.748 17.945 19.000 -0.512 0.000 0.819 183 A HN 0.225 nan 8.150 nan 0.000 0.445 184 A N 0.379 123.143 122.820 -0.093 0.000 1.877 184 A HA -0.190 4.130 4.320 -0.001 0.000 0.216 184 A C 1.764 179.280 177.584 -0.114 0.000 1.186 184 A CA 1.931 53.898 52.037 -0.116 0.000 0.620 184 A CB -0.574 18.370 19.000 -0.093 0.000 0.822 184 A HN 0.435 nan 8.150 nan 0.000 0.443 185 D N -1.717 118.659 120.400 -0.040 0.000 2.117 185 D HA -0.146 4.494 4.640 -0.001 0.000 0.197 185 D C 1.692 177.991 176.300 -0.003 0.000 0.987 185 D CA 1.443 55.422 54.000 -0.035 0.000 0.829 185 D CB -0.518 40.292 40.800 0.018 0.000 0.961 185 D HN 0.553 nan 8.370 nan 0.000 0.460 186 Y N 1.566 121.850 120.300 -0.027 0.000 2.128 186 Y HA -0.252 4.298 4.550 -0.001 0.000 0.284 186 Y C 2.237 178.145 175.900 0.013 0.000 1.154 186 Y CA 1.240 59.358 58.100 0.029 0.000 1.149 186 Y CB -0.362 38.174 38.460 0.126 0.000 0.976 186 Y HN -0.188 nan 8.280 nan 0.000 0.505 187 V N 0.495 120.403 119.914 -0.010 0.000 2.379 187 V HA -0.242 3.878 4.120 -0.001 0.000 0.245 187 V C 2.502 178.436 176.094 -0.267 0.000 1.044 187 V CA 2.057 64.309 62.300 -0.080 0.000 1.036 187 V CB -0.714 31.104 31.823 -0.009 0.000 0.664 187 V HN 0.307 nan 8.190 nan 0.000 0.453 188 R N 0.284 120.485 120.500 -0.499 0.000 2.091 188 R HA -0.200 4.139 4.340 -0.001 0.000 0.238 188 R C 1.441 177.560 176.300 -0.302 0.000 1.136 188 R CA 2.040 57.687 56.100 -0.756 0.000 0.959 188 R CB -0.201 29.770 30.300 -0.549 0.000 0.856 188 R HN 0.480 nan 8.270 nan 0.000 0.437 189 D N -0.524 119.756 120.400 -0.200 0.000 2.328 189 D HA 0.106 4.746 4.640 -0.001 0.000 0.221 189 D C 0.483 176.708 176.300 -0.125 0.000 1.072 189 D CA 0.358 54.286 54.000 -0.120 0.000 0.850 189 D CB 0.486 41.225 40.800 -0.102 0.000 0.922 189 D HN 0.333 nan 8.370 nan 0.000 0.516 190 G N 0.548 109.262 108.800 -0.143 0.000 2.543 190 G HA2 0.297 4.256 3.960 -0.001 0.000 0.290 190 G HA3 0.297 4.256 3.960 -0.001 0.000 0.290 190 G C 0.449 175.345 174.900 -0.006 0.000 1.310 190 G CA -0.502 44.513 45.100 -0.141 0.000 1.025 190 G HN 0.175 nan 8.290 nan 0.000 0.502 191 N N -1.928 116.772 118.700 -0.001 0.000 2.538 191 N HA 0.138 4.878 4.740 -0.001 0.000 0.292 191 N C 0.900 176.459 175.510 0.081 0.000 1.262 191 N CA -0.223 52.849 53.050 0.036 0.000 0.976 191 N CB 0.489 38.985 38.487 0.015 0.000 1.161 191 N HN 0.663 nan 8.380 nan 0.000 0.598 192 E N -1.396 118.846 120.200 0.070 0.000 2.511 192 E HA -0.005 4.344 4.350 -0.001 0.000 0.196 192 E C 0.564 177.264 176.600 0.167 0.000 1.066 192 E CA 0.353 56.813 56.400 0.100 0.000 0.871 192 E CB -0.202 29.520 29.700 0.037 0.000 0.863 192 E HN 0.461 nan 8.360 nan 0.000 0.520 193 R N 0.371 120.956 120.500 0.143 0.000 2.359 193 R HA 0.246 4.585 4.340 -0.001 0.000 0.231 193 R C -0.365 176.133 176.300 0.331 0.000 0.913 193 R CA -0.219 55.983 56.100 0.170 0.000 1.075 193 R CB 0.356 30.683 30.300 0.045 0.000 1.087 193 R HN 0.100 nan 8.270 nan 0.000 0.515 194 L N 0.290 121.677 121.223 0.273 0.000 2.356 194 L HA 0.673 5.013 4.340 -0.001 0.000 0.277 194 L C -1.031 175.814 176.870 -0.043 0.000 0.996 194 L CA -0.550 54.371 54.840 0.136 0.000 0.822 194 L CB 1.639 43.741 42.059 0.072 0.000 1.256 194 L HN -0.013 nan 8.230 nan 0.000 0.413 195 A N 3.672 126.272 122.820 -0.366 0.000 2.486 195 A HA 1.052 5.372 4.320 -0.001 0.000 0.289 195 A C -1.364 176.002 177.584 -0.363 0.000 1.176 195 A CA -0.132 51.568 52.037 -0.562 0.000 0.757 195 A CB 1.626 19.822 19.000 -1.341 0.000 1.337 195 A HN 1.243 nan 8.150 nan 0.000 0.423 196 A N -0.357 122.176 122.820 -0.478 0.000 2.572 196 A HA 0.835 5.154 4.320 -0.001 0.000 0.295 196 A C -0.238 176.960 177.584 -0.642 0.000 1.072 196 A CA 0.134 51.936 52.037 -0.393 0.000 0.691 196 A CB 1.104 19.990 19.000 -0.190 0.000 1.291 196 A HN 1.929 nan 8.150 nan 0.000 0.404 197 T N -0.681 113.643 114.554 -0.385 0.000 2.895 197 T HA 0.798 5.148 4.350 -0.001 0.000 0.283 197 T C -0.377 174.306 174.700 -0.029 0.000 1.014 197 T CA -0.489 61.480 62.100 -0.217 0.000 1.037 197 T CB 0.768 69.627 68.868 -0.015 0.000 1.006 197 T HN 0.528 nan 8.240 nan 0.000 0.468 198 I N 2.377 123.039 120.570 0.152 0.000 2.533 198 I HA 0.345 4.514 4.170 -0.001 0.000 0.290 198 I C 0.767 177.147 176.117 0.440 0.000 1.056 198 I CA -1.065 60.387 61.300 0.254 0.000 1.057 198 I CB 2.559 40.730 38.000 0.286 0.000 1.240 198 I HN 0.942 nan 8.210 nan 0.000 0.423 199 T N 2.190 116.952 114.554 0.347 0.000 2.828 199 T HA 0.296 4.646 4.350 -0.001 0.000 0.290 199 T C -1.642 173.162 174.700 0.172 0.000 1.019 199 T CA -1.389 60.886 62.100 0.292 0.000 1.031 199 T CB 1.304 70.278 68.868 0.176 0.000 1.001 199 T HN 0.396 nan 8.240 nan 0.000 0.531 200 P HA -0.168 nan 4.420 nan 0.000 0.216 200 P C 1.800 178.971 177.300 -0.216 0.000 1.153 200 P CA 1.197 64.041 63.100 -0.427 0.000 0.844 200 P CB -0.036 31.299 31.700 -0.608 0.000 0.787 201 Q N 0.575 120.200 119.800 -0.292 0.000 2.135 201 Q HA -0.217 4.122 4.340 -0.001 0.000 0.204 201 Q C 1.670 177.592 176.000 -0.130 0.000 0.981 201 Q CA 1.868 57.573 55.803 -0.164 0.000 0.856 201 Q CB -1.731 26.825 28.738 -0.302 0.000 0.902 201 Q HN 0.405 nan 8.270 nan 0.000 0.425 202 H N 0.267 119.341 119.070 0.006 0.000 2.524 202 H HA 0.164 4.720 4.556 -0.001 0.000 0.282 202 H C 1.951 177.293 175.328 0.023 0.000 1.016 202 H CA 0.923 56.992 56.048 0.036 0.000 1.270 202 H CB 0.208 29.977 29.762 0.013 0.000 1.394 202 H HN 0.130 nan 8.280 nan 0.000 0.568 203 L N -0.791 120.474 121.223 0.070 0.000 2.162 203 L HA -0.021 4.319 4.340 -0.001 0.000 0.205 203 L C 1.897 178.707 176.870 -0.101 0.000 1.086 203 L CA 0.817 55.656 54.840 -0.001 0.000 0.778 203 L CB -0.086 41.979 42.059 0.010 0.000 0.928 203 L HN 0.312 nan 8.230 nan 0.000 0.446 204 M N -1.594 117.864 119.600 -0.237 0.000 2.334 204 M HA 0.083 4.562 4.480 -0.001 0.000 0.266 204 M C 0.028 175.948 176.300 -0.634 0.000 1.082 204 M CA 1.236 56.219 55.300 -0.528 0.000 1.141 204 M CB 0.362 32.406 32.600 -0.926 0.000 1.380 204 M HN -0.026 nan 8.290 nan 0.000 0.440 205 F N -0.530 119.360 119.950 -0.101 0.000 2.664 205 F HA 0.370 4.897 4.527 -0.000 0.000 0.329 205 F C -0.052 175.833 175.800 0.141 0.000 1.090 205 F CA -1.378 56.526 58.000 -0.159 0.000 0.978 205 F CB 1.315 40.224 39.000 -0.152 0.000 1.378 205 F HN 0.026 nan 8.300 nan 0.000 0.495 206 N N -1.159 117.924 118.700 0.638 0.000 3.038 206 N HA 0.353 5.093 4.740 -0.001 0.000 0.307 206 N C 0.248 175.962 175.510 0.341 0.000 1.441 206 N CA -1.057 52.231 53.050 0.397 0.000 0.772 206 N CB 0.884 39.539 38.487 0.279 0.000 1.651 206 N HN 0.560 nan 8.380 nan 0.000 0.593 207 R N -0.520 120.123 120.500 0.238 0.000 2.152 207 R HA -0.068 4.271 4.340 -0.001 0.000 0.232 207 R C 0.359 176.721 176.300 0.103 0.000 1.117 207 R CA 1.336 57.556 56.100 0.201 0.000 0.981 207 R CB -0.855 29.588 30.300 0.240 0.000 0.870 207 R HN 0.443 nan 8.270 nan 0.000 0.451 208 N N 1.258 119.970 118.700 0.020 0.000 2.094 208 N HA -0.166 4.574 4.740 -0.001 0.000 0.191 208 N C 1.389 176.813 175.510 -0.144 0.000 1.023 208 N CA 1.703 54.693 53.050 -0.100 0.000 0.857 208 N CB -0.496 37.870 38.487 -0.202 0.000 1.013 208 N HN 0.542 nan 8.380 nan 0.000 0.426 209 H N -0.798 118.269 119.070 -0.005 0.000 2.456 209 H HA 0.042 4.598 4.556 -0.001 0.000 0.296 209 H C 1.916 177.150 175.328 -0.157 0.000 1.079 209 H CA 1.081 57.053 56.048 -0.126 0.000 1.322 209 H CB -0.009 29.578 29.762 -0.292 0.000 1.388 209 H HN 0.221 nan 8.280 nan 0.000 0.538 210 M N -0.259 119.361 119.600 0.033 0.000 2.447 210 M HA 0.053 4.533 4.480 -0.001 0.000 0.264 210 M C 0.539 176.853 176.300 0.024 0.000 1.095 210 M CA 1.279 56.596 55.300 0.030 0.000 1.125 210 M CB 0.534 33.192 32.600 0.097 0.000 1.389 210 M HN 0.257 nan 8.290 nan 0.000 0.459 211 L N -0.942 120.291 121.223 0.016 0.000 2.840 211 L HA 0.280 4.620 4.340 -0.001 0.000 0.249 211 L C -0.083 176.778 176.870 -0.014 0.000 1.119 211 L CA -0.466 54.381 54.840 0.010 0.000 0.930 211 L CB 1.296 43.376 42.059 0.035 0.000 1.295 211 L HN -0.144 nan 8.230 nan 0.000 0.534 212 V N 1.128 121.021 119.914 -0.035 0.000 2.461 212 V HA 0.484 4.604 4.120 -0.001 0.000 0.275 212 V C 1.229 177.301 176.094 -0.035 0.000 1.047 212 V CA 0.542 62.816 62.300 -0.043 0.000 0.955 212 V CB 0.645 32.427 31.823 -0.067 0.000 0.988 212 V HN 0.533 nan 8.190 nan 0.000 0.471 213 G N 3.354 112.138 108.800 -0.027 0.000 2.179 213 G HA2 0.112 4.072 3.960 -0.001 0.000 0.260 213 G HA3 0.112 4.072 3.960 -0.001 0.000 0.260 213 G C 0.574 175.463 174.900 -0.018 0.000 0.977 213 G CA -0.099 44.988 45.100 -0.021 0.000 0.641 213 G HN 2.080 nan 8.290 nan 0.000 0.533 214 G N -2.590 106.199 108.800 -0.019 0.000 2.350 214 G HA2 0.492 4.451 3.960 -0.001 0.000 0.305 214 G HA3 0.492 4.451 3.960 -0.001 0.000 0.305 214 G C -0.918 173.971 174.900 -0.019 0.000 1.479 214 G CA 0.252 45.341 45.100 -0.018 0.000 0.949 214 G HN 1.610 nan 8.290 nan 0.000 0.651 215 V N 0.857 120.757 119.914 -0.024 0.000 2.432 215 V HA 0.728 4.848 4.120 -0.001 0.000 0.275 215 V C 0.264 176.339 176.094 -0.032 0.000 1.043 215 V CA -0.691 61.592 62.300 -0.029 0.000 0.925 215 V CB 0.860 32.654 31.823 -0.047 0.000 0.985 215 V HN 0.651 nan 8.190 nan 0.000 0.466 216 R N 8.047 128.536 120.500 -0.020 0.000 2.332 216 R HA 0.336 4.676 4.340 -0.001 0.000 0.306 216 R C -1.886 174.408 176.300 -0.009 0.000 1.117 216 R CA -1.653 54.441 56.100 -0.010 0.000 1.108 216 R CB 1.214 31.511 30.300 -0.007 0.000 1.126 216 R HN 0.615 nan 8.270 nan 0.000 0.548 217 P HA -0.169 nan 4.420 nan 0.000 0.222 217 P C 0.502 177.742 177.300 -0.101 0.000 1.147 217 P CA 1.185 64.205 63.100 -0.133 0.000 0.790 217 P CB 0.219 31.750 31.700 -0.281 0.000 0.780 218 H N -0.689 118.438 119.070 0.094 0.000 2.546 218 H HA 0.124 4.679 4.556 -0.001 0.000 0.277 218 H C 1.813 177.250 175.328 0.181 0.000 1.004 218 H CA 0.682 56.812 56.048 0.137 0.000 1.231 218 H CB -0.172 29.658 29.762 0.113 0.000 1.382 218 H HN 0.242 nan 8.280 nan 0.000 0.580 219 L N -0.094 121.253 121.223 0.207 0.000 2.607 219 L HA 0.027 4.367 4.340 -0.001 0.000 0.228 219 L C 0.244 177.197 176.870 0.138 0.000 1.123 219 L CA -0.199 54.743 54.840 0.170 0.000 0.890 219 L CB 0.054 42.148 42.059 0.058 0.000 1.103 219 L HN 0.102 nan 8.230 nan 0.000 0.468 220 Y N 2.236 122.546 120.300 0.018 0.000 2.436 220 Y HA 0.330 4.880 4.550 -0.001 0.000 0.343 220 Y C 0.164 176.064 175.900 -0.001 0.000 1.008 220 Y CA -1.383 56.712 58.100 -0.007 0.000 1.241 220 Y CB 0.318 38.754 38.460 -0.040 0.000 1.153 220 Y HN 0.196 nan 8.280 nan 0.000 0.521 221 C N 5.354 124.343 119.300 -0.517 0.000 3.291 221 C HA 0.785 5.244 4.460 -0.001 0.000 0.316 221 C C -1.334 173.388 174.990 -0.447 0.000 1.391 221 C CA -1.626 57.136 59.018 -0.427 0.000 1.394 221 C CB 0.887 28.519 27.740 -0.179 0.000 1.744 221 C HN 0.821 nan 8.230 nan 0.000 0.461 222 L N 1.387 122.438 121.223 -0.288 0.000 2.334 222 L HA 0.608 4.947 4.340 -0.001 0.000 0.276 222 L C -2.360 174.317 176.870 -0.321 0.000 1.014 222 L CA -1.748 52.972 54.840 -0.199 0.000 0.815 222 L CB 1.758 43.795 42.059 -0.037 0.000 1.268 222 L HN 0.468 nan 8.230 nan 0.000 0.428 223 P HA 0.128 nan 4.420 nan 0.000 0.271 223 P C -0.198 177.026 177.300 -0.127 0.000 1.218 223 P CA -0.306 62.627 63.100 -0.279 0.000 0.780 223 P CB 0.709 32.191 31.700 -0.363 0.000 0.901 224 I N 2.675 123.156 120.570 -0.149 0.000 2.815 224 I HA -0.084 4.086 4.170 -0.001 0.000 0.291 224 I C 0.289 176.459 176.117 0.089 0.000 1.209 224 I CA 0.063 61.299 61.300 -0.106 0.000 1.431 224 I CB 0.203 38.020 38.000 -0.305 0.000 1.351 224 I HN 0.186 nan 8.210 nan 0.000 0.585 225 L N 8.026 129.353 121.223 0.174 0.000 2.559 225 L HA -0.031 4.309 4.340 -0.001 0.000 0.282 225 L C 0.343 177.432 176.870 0.366 0.000 1.232 225 L CA 0.500 55.502 54.840 0.270 0.000 0.885 225 L CB -0.227 41.957 42.059 0.209 0.000 1.131 225 L HN 0.578 nan 8.230 nan 0.000 0.498 226 K N 3.329 123.933 120.400 0.340 0.000 2.303 226 K HA 0.439 4.759 4.320 -0.001 0.000 0.233 226 K C -0.271 176.507 176.600 0.297 0.000 1.046 226 K CA -1.183 55.319 56.287 0.359 0.000 0.895 226 K CB 0.597 33.215 32.500 0.197 0.000 1.220 226 K HN 0.394 nan 8.250 nan 0.000 0.470 227 R N 1.630 122.304 120.500 0.289 0.000 2.678 227 R HA -0.134 4.206 4.340 -0.001 0.000 0.264 227 R C 1.481 177.872 176.300 0.151 0.000 0.995 227 R CA 0.462 56.668 56.100 0.176 0.000 1.098 227 R CB 0.194 30.589 30.300 0.158 0.000 0.949 227 R HN 0.660 nan 8.270 nan 0.000 0.422 228 N N 3.864 122.609 118.700 0.074 0.000 2.137 228 N HA -0.214 4.526 4.740 -0.001 0.000 0.190 228 N C 1.683 177.198 175.510 0.008 0.000 1.017 228 N CA 1.941 55.030 53.050 0.065 0.000 0.859 228 N CB -0.159 38.353 38.487 0.042 0.000 1.002 228 N HN 0.711 nan 8.380 nan 0.000 0.428 229 I N -1.428 119.089 120.570 -0.088 0.000 2.335 229 I HA -0.230 3.940 4.170 -0.001 0.000 0.251 229 I C 1.783 177.776 176.117 -0.206 0.000 1.129 229 I CA 1.373 62.567 61.300 -0.176 0.000 1.402 229 I CB -0.773 37.063 38.000 -0.273 0.000 1.069 229 I HN 0.121 nan 8.210 nan 0.000 0.424 230 H N 1.017 120.104 119.070 0.028 0.000 2.363 230 H HA -0.124 4.432 4.556 -0.001 0.000 0.301 230 H C 2.223 177.568 175.328 0.029 0.000 1.074 230 H CA 1.868 57.932 56.048 0.026 0.000 1.354 230 H CB -0.346 29.444 29.762 0.046 0.000 1.397 230 H HN 0.574 nan 8.280 nan 0.000 0.516 231 Q N 0.645 120.541 119.800 0.159 0.000 2.096 231 Q HA -0.168 4.171 4.340 -0.001 0.000 0.204 231 Q C 1.898 177.928 176.000 0.049 0.000 0.982 231 Q CA 1.207 57.081 55.803 0.117 0.000 0.850 231 Q CB 0.294 29.113 28.738 0.134 0.000 0.901 231 Q HN 0.336 nan 8.270 nan 0.000 0.422 232 Q N -0.175 119.639 119.800 0.024 0.000 2.119 232 Q HA -0.078 4.261 4.340 -0.001 0.000 0.201 232 Q C 1.983 177.969 176.000 -0.024 0.000 0.972 232 Q CA 1.373 57.171 55.803 -0.009 0.000 0.847 232 Q CB -0.472 28.255 28.738 -0.019 0.000 0.903 232 Q HN 0.483 nan 8.270 nan 0.000 0.433 233 A N 0.836 123.646 122.820 -0.017 0.000 1.933 233 A HA -0.137 4.183 4.320 -0.001 0.000 0.218 233 A C 2.239 179.802 177.584 -0.035 0.000 1.175 233 A CA 1.139 53.161 52.037 -0.025 0.000 0.628 233 A CB -0.663 18.335 19.000 -0.003 0.000 0.814 233 A HN 0.321 nan 8.150 nan 0.000 0.444 234 L N -1.367 119.847 121.223 -0.016 0.000 2.072 234 L HA -0.138 4.202 4.340 -0.001 0.000 0.205 234 L C 2.829 179.658 176.870 -0.068 0.000 1.079 234 L CA 1.312 56.134 54.840 -0.030 0.000 0.752 234 L CB -0.490 41.574 42.059 0.008 0.000 0.906 234 L HN 0.316 nan 8.230 nan 0.000 0.436 235 R N -0.162 120.293 120.500 -0.075 0.000 2.081 235 R HA -0.131 4.209 4.340 -0.001 0.000 0.235 235 R C 2.256 178.465 176.300 -0.152 0.000 1.131 235 R CA 1.052 57.070 56.100 -0.137 0.000 0.960 235 R CB -0.195 30.043 30.300 -0.104 0.000 0.856 235 R HN 0.327 nan 8.270 nan 0.000 0.436 236 E N 0.806 120.947 120.200 -0.097 0.000 2.106 236 E HA -0.174 4.176 4.350 -0.001 0.000 0.192 236 E C 2.011 178.561 176.600 -0.084 0.000 0.984 236 E CA 0.719 57.070 56.400 -0.082 0.000 0.806 236 E CB -0.218 29.448 29.700 -0.058 0.000 0.750 236 E HN 0.152 nan 8.360 nan 0.000 0.458 237 L N 1.311 122.481 121.223 -0.088 0.000 1.970 237 L HA -0.183 4.156 4.340 -0.001 0.000 0.212 237 L C 2.579 179.432 176.870 -0.028 0.000 1.071 237 L CA 1.876 56.669 54.840 -0.078 0.000 0.751 237 L CB -0.835 41.166 42.059 -0.097 0.000 0.889 237 L HN 0.089 nan 8.230 nan 0.000 0.432 238 V N -2.059 117.802 119.914 -0.090 0.000 2.407 238 V HA -0.140 3.980 4.120 -0.001 0.000 0.248 238 V C 2.399 178.405 176.094 -0.147 0.000 1.055 238 V CA 1.589 63.813 62.300 -0.126 0.000 1.049 238 V CB -1.883 29.660 31.823 -0.467 0.000 0.662 238 V HN 0.471 nan 8.190 nan 0.000 0.455 239 A N 1.241 123.925 122.820 -0.226 0.000 2.119 239 A HA -0.015 4.304 4.320 -0.001 0.000 0.216 239 A C 2.478 180.102 177.584 0.066 0.000 1.152 239 A CA 1.606 53.584 52.037 -0.098 0.000 0.708 239 A CB -0.753 18.164 19.000 -0.139 0.000 0.805 239 A HN 0.948 nan 8.150 nan 0.000 0.460 240 S N -1.654 114.043 115.700 -0.005 0.000 2.453 240 S HA 0.277 4.747 4.470 -0.001 0.000 0.231 240 S C 1.602 176.086 174.600 -0.193 0.000 1.005 240 S CA 1.344 59.535 58.200 -0.015 0.000 0.949 240 S CB -0.391 62.812 63.200 0.005 0.000 0.774 240 S HN 1.836 nan 8.310 nan 0.000 0.510 241 G N 0.311 108.903 108.800 -0.347 0.000 2.176 241 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.232 241 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.232 241 G C -0.055 174.760 174.900 -0.141 0.000 0.986 241 G CA -0.120 44.566 45.100 -0.690 0.000 0.643 241 G HN 0.662 nan 8.290 nan 0.000 0.522 242 F N 2.916 122.795 119.950 -0.118 0.000 2.579 242 F HA 0.225 4.752 4.527 -0.000 0.000 0.397 242 F C 1.330 177.141 175.800 0.018 0.000 1.027 242 F CA 0.565 58.542 58.000 -0.038 0.000 1.217 242 F CB 0.601 39.585 39.000 -0.026 0.000 0.986 242 F HN 0.247 nan 8.300 nan 0.000 0.551 243 N N 4.744 123.068 118.700 -0.626 0.000 2.280 243 N HA 0.006 4.746 4.740 -0.001 0.000 0.192 243 N C 0.444 175.709 175.510 -0.410 0.000 1.109 243 N CA 0.358 53.192 53.050 -0.360 0.000 0.855 243 N CB -0.153 38.208 38.487 -0.211 0.000 0.974 243 N HN 0.705 nan 8.380 nan 0.000 0.482 244 R N 0.565 120.532 120.500 -0.888 0.000 2.609 244 R HA 0.224 4.564 4.340 -0.001 0.000 0.326 244 R C -0.357 175.845 176.300 -0.163 0.000 1.090 244 R CA -0.212 55.642 56.100 -0.411 0.000 1.072 244 R CB 0.632 30.704 30.300 -0.381 0.000 1.330 244 R HN 0.166 nan 8.270 nan 0.000 0.572 245 V N -1.351 118.557 119.914 -0.010 0.000 2.628 245 V HA 0.788 4.908 4.120 -0.001 0.000 0.306 245 V C -0.552 175.527 176.094 -0.025 0.000 1.045 245 V CA -1.100 61.175 62.300 -0.041 0.000 0.905 245 V CB 1.180 33.172 31.823 0.282 0.000 0.997 245 V HN 0.152 nan 8.190 nan 0.000 0.436 246 F N 1.262 121.089 119.950 -0.205 0.000 2.711 246 F HA 0.676 5.203 4.527 -0.000 0.000 0.313 246 F C -0.893 174.350 175.800 -0.928 0.000 1.141 246 F CA -1.577 55.987 58.000 -0.727 0.000 0.941 246 F CB 1.685 40.401 39.000 -0.473 0.000 1.349 246 F HN 0.663 nan 8.300 nan 0.000 0.464 247 L N 1.870 122.529 121.223 -0.940 0.000 2.500 247 L HA 0.580 4.920 4.340 -0.001 0.000 0.272 247 L C -0.067 176.874 176.870 0.120 0.000 1.149 247 L CA 0.357 54.852 54.840 -0.576 0.000 0.897 247 L CB -0.027 41.781 42.059 -0.420 0.000 1.178 247 L HN 0.977 nan 8.230 nan 0.000 0.473 248 G N 1.840 110.759 108.800 0.199 0.000 2.753 248 G HA2 0.305 4.264 3.960 -0.001 0.000 0.282 248 G HA3 0.305 4.264 3.960 -0.001 0.000 0.282 248 G C 0.524 175.578 174.900 0.258 0.000 1.512 248 G CA 0.245 45.505 45.100 0.267 0.000 1.076 248 G HN 0.700 nan 8.290 nan 0.000 0.545 249 T N -0.432 114.242 114.554 0.199 0.000 2.904 249 T HA -0.011 4.339 4.350 -0.001 0.000 0.267 249 T C 1.180 175.922 174.700 0.069 0.000 1.059 249 T CA 1.184 63.379 62.100 0.157 0.000 1.137 249 T CB -0.164 68.743 68.868 0.065 0.000 0.879 249 T HN 0.625 nan 8.240 nan 0.000 0.467 250 D N 0.990 121.432 120.400 0.071 0.000 2.751 250 D HA -0.168 4.471 4.640 -0.001 0.000 0.233 250 D C -0.188 176.234 176.300 0.202 0.000 1.149 250 D CA 0.660 54.729 54.000 0.115 0.000 0.682 250 D CB -1.813 38.934 40.800 -0.088 0.000 1.068 250 D HN 0.546 nan 8.370 nan 0.000 0.429 251 S N -0.341 115.463 115.700 0.173 0.000 2.629 251 S HA 0.396 4.866 4.470 -0.001 0.000 0.302 251 S C 0.194 174.984 174.600 0.317 0.000 1.244 251 S CA 0.496 58.806 58.200 0.182 0.000 1.098 251 S CB 0.171 63.455 63.200 0.140 0.000 0.858 251 S HN 0.612 nan 8.310 nan 0.000 0.502 252 A N 7.509 130.483 122.820 0.257 0.000 3.127 252 A HA 0.519 4.838 4.320 -0.001 0.000 0.319 252 A C -2.822 174.777 177.584 0.026 0.000 1.104 252 A CA -1.280 50.835 52.037 0.130 0.000 0.802 252 A CB 0.864 19.899 19.000 0.058 0.000 1.193 252 A HN 0.623 nan 8.150 nan 0.000 0.479 253 P HA 0.371 nan 4.420 nan 0.000 0.279 253 P C -0.985 176.050 177.300 -0.440 0.000 1.239 253 P CA 0.389 63.388 63.100 -0.168 0.000 0.789 253 P CB 0.858 32.304 31.700 -0.422 0.000 0.933 254 H N 0.185 119.256 119.070 0.003 0.000 2.806 254 H HA 0.413 4.968 4.556 -0.001 0.000 0.367 254 H C -0.043 175.292 175.328 0.012 0.000 1.136 254 H CA -0.744 55.311 56.048 0.012 0.000 1.178 254 H CB 2.299 32.086 29.762 0.042 0.000 1.718 254 H HN 0.513 nan 8.280 nan 0.000 0.540 255 A N 1.992 124.886 122.820 0.124 0.000 2.555 255 A HA -0.037 4.282 4.320 -0.001 0.000 0.233 255 A C 1.821 179.477 177.584 0.121 0.000 1.060 255 A CA 0.285 52.379 52.037 0.095 0.000 0.759 255 A CB 0.166 19.221 19.000 0.092 0.000 0.995 255 A HN 0.950 nan 8.150 nan 0.000 0.506 256 R N 0.387 120.940 120.500 0.089 0.000 2.113 256 R HA -0.227 4.113 4.340 -0.001 0.000 0.244 256 R C 1.133 177.378 176.300 -0.092 0.000 1.142 256 R CA 2.528 58.640 56.100 0.020 0.000 0.953 256 R CB -0.379 29.860 30.300 -0.103 0.000 0.860 256 R HN 0.943 nan 8.270 nan 0.000 0.438 257 H N -0.737 118.373 119.070 0.068 0.000 2.547 257 H HA 0.167 4.723 4.556 -0.001 0.000 0.266 257 H C 1.582 176.921 175.328 0.018 0.000 0.988 257 H CA 0.169 56.239 56.048 0.036 0.000 1.147 257 H CB 0.414 30.193 29.762 0.027 0.000 1.365 257 H HN 0.102 nan 8.280 nan 0.000 0.589 258 R N 0.194 120.755 120.500 0.102 0.000 2.173 258 R HA 0.046 4.385 4.340 -0.001 0.000 0.208 258 R C 1.429 177.711 176.300 -0.030 0.000 1.035 258 R CA 0.461 56.586 56.100 0.041 0.000 1.004 258 R CB 0.260 30.601 30.300 0.069 0.000 0.917 258 R HN 0.239 nan 8.270 nan 0.000 0.462 259 K N 1.094 121.479 120.400 -0.025 0.000 2.098 259 K HA 0.006 4.326 4.320 -0.001 0.000 0.203 259 K C 0.379 176.875 176.600 -0.173 0.000 1.051 259 K CA 0.796 57.014 56.287 -0.115 0.000 0.957 259 K CB 0.149 32.566 32.500 -0.138 0.000 0.738 259 K HN 0.244 nan 8.250 nan 0.000 0.447 260 E N 2.007 122.123 120.200 -0.139 0.000 1.998 260 E HA 0.116 4.465 4.350 -0.001 0.000 0.257 260 E C -0.465 176.114 176.600 -0.034 0.000 1.038 260 E CA -0.386 55.943 56.400 -0.119 0.000 0.869 260 E CB 0.594 30.216 29.700 -0.130 0.000 1.135 260 E HN 0.160 nan 8.360 nan 0.000 0.430 261 S N -0.393 115.278 115.700 -0.048 0.000 2.727 261 S HA 0.187 4.656 4.470 -0.001 0.000 0.278 261 S C 0.849 175.421 174.600 -0.047 0.000 1.186 261 S CA -0.368 57.822 58.200 -0.017 0.000 0.836 261 S CB 0.986 64.182 63.200 -0.005 0.000 1.186 261 S HN 0.237 nan 8.310 nan 0.000 0.499 262 S N -1.033 114.645 115.700 -0.037 0.000 2.507 262 S HA 0.061 4.531 4.470 -0.001 0.000 0.235 262 S C 0.775 175.332 174.600 -0.072 0.000 0.988 262 S CA 0.551 58.722 58.200 -0.049 0.000 0.944 262 S CB -0.868 62.311 63.200 -0.034 0.000 0.762 262 S HN 1.312 nan 8.310 nan 0.000 0.526 263 C N 2.334 121.587 119.300 -0.077 0.000 3.362 263 C HA 0.681 5.141 4.460 -0.001 0.000 0.276 263 C C 0.686 175.609 174.990 -0.111 0.000 1.102 263 C CA -0.719 58.240 59.018 -0.098 0.000 1.361 263 C CB -0.485 27.214 27.740 -0.068 0.000 1.822 263 C HN 0.577 nan 8.230 nan 0.000 0.538 264 G N 3.263 111.966 108.800 -0.163 0.000 2.365 264 G HA2 0.392 4.351 3.960 -0.001 0.000 0.249 264 G HA3 0.392 4.351 3.960 -0.001 0.000 0.249 264 G C 0.391 175.230 174.900 -0.101 0.000 1.288 264 G CA 0.023 45.030 45.100 -0.156 0.000 0.887 264 G HN 0.947 nan 8.290 nan 0.000 0.524 265 C N 1.532 120.744 119.300 -0.147 0.000 2.657 265 C HA 0.465 4.925 4.460 -0.001 0.000 0.420 265 C C 1.367 176.309 174.990 -0.081 0.000 1.323 265 C CA -0.244 58.617 59.018 -0.262 0.000 1.894 265 C CB -0.278 26.961 27.740 -0.835 0.000 2.681 265 C HN 0.908 nan 8.230 nan 0.000 0.613 266 A N 2.619 125.428 122.820 -0.019 0.000 2.366 266 A HA 0.682 5.002 4.320 -0.001 0.000 0.272 266 A C 0.499 178.098 177.584 0.024 0.000 1.135 266 A CA 0.495 52.469 52.037 -0.105 0.000 0.804 266 A CB -0.153 18.665 19.000 -0.303 0.000 1.064 266 A HN 1.956 nan 8.150 nan 0.000 0.499 267 G N 0.117 108.949 108.800 0.052 0.000 2.312 267 G HA2 0.337 4.297 3.960 -0.001 0.000 0.322 267 G HA3 0.337 4.297 3.960 -0.001 0.000 0.322 267 G C -0.920 174.090 174.900 0.183 0.000 1.645 267 G CA -0.498 44.688 45.100 0.144 0.000 0.919 267 G HN 1.128 nan 8.290 nan 0.000 0.699 268 C N 1.929 121.289 119.300 0.100 0.000 2.295 268 C HA 0.583 5.042 4.460 -0.001 0.000 0.331 268 C C 0.363 175.443 174.990 0.149 0.000 1.280 268 C CA -0.578 58.502 59.018 0.103 0.000 1.746 268 C CB 0.330 27.978 27.740 -0.153 0.000 2.328 268 C HN 0.673 nan 8.230 nan 0.000 0.521 269 F N 5.624 125.625 119.950 0.085 0.000 2.567 269 F HA 0.268 4.795 4.527 -0.001 0.000 0.352 269 F C 0.973 176.807 175.800 0.055 0.000 1.229 269 F CA -0.921 57.106 58.000 0.046 0.000 1.228 269 F CB -0.214 38.803 39.000 0.028 0.000 1.568 269 F HN 0.717 nan 8.300 nan 0.000 0.634 270 N N 2.730 121.268 118.700 -0.270 0.000 2.205 270 N HA 0.124 4.864 4.740 -0.001 0.000 0.201 270 N C 1.419 176.755 175.510 -0.289 0.000 1.128 270 N CA 0.528 53.419 53.050 -0.265 0.000 0.867 270 N CB -0.328 37.921 38.487 -0.396 0.000 0.996 270 N HN 0.336 nan 8.380 nan 0.000 0.503 271 A N 1.691 124.237 122.820 -0.458 0.000 1.908 271 A HA -0.041 4.279 4.320 -0.001 0.000 0.218 271 A C -0.134 177.375 177.584 -0.124 0.000 1.181 271 A CA 1.358 53.265 52.037 -0.217 0.000 0.627 271 A CB -1.516 17.425 19.000 -0.099 0.000 0.818 271 A HN 0.321 nan 8.150 nan 0.000 0.445 272 P HA -0.062 nan 4.420 nan 0.000 0.223 272 P C 1.124 178.431 177.300 0.011 0.000 1.151 272 P CA 1.914 64.954 63.100 -0.099 0.000 0.787 272 P CB -0.032 31.482 31.700 -0.310 0.000 0.788 273 T N -5.902 108.650 114.554 -0.002 0.000 3.043 273 T HA 0.466 4.816 4.350 -0.001 0.000 0.272 273 T C 1.643 176.410 174.700 0.110 0.000 0.990 273 T CA 0.335 62.480 62.100 0.075 0.000 0.897 273 T CB -0.390 68.530 68.868 0.086 0.000 1.111 273 T HN -0.077 nan 8.240 nan 0.000 0.529 274 A N 1.959 124.839 122.820 0.099 0.000 1.877 274 A HA 0.127 4.446 4.320 -0.001 0.000 0.216 274 A C 2.157 179.855 177.584 0.190 0.000 1.186 274 A CA 1.480 53.543 52.037 0.044 0.000 0.620 274 A CB -0.890 18.157 19.000 0.079 0.000 0.822 274 A HN 0.422 nan 8.150 nan 0.000 0.443 275 L N 0.068 121.505 121.223 0.357 0.000 1.994 275 L HA -0.046 4.294 4.340 -0.001 0.000 0.208 275 L C 2.465 179.564 176.870 0.380 0.000 1.071 275 L CA 2.427 57.545 54.840 0.464 0.000 0.745 275 L CB -1.048 41.181 42.059 0.283 0.000 0.892 275 L HN 0.318 nan 8.230 nan 0.000 0.431 276 G N -1.999 106.950 108.800 0.248 0.000 2.432 276 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.219 276 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.219 276 G C 1.583 176.590 174.900 0.178 0.000 1.135 276 G CA 0.881 46.112 45.100 0.219 0.000 0.767 276 G HN 0.476 nan 8.290 nan 0.000 0.550 277 S N -0.064 115.718 115.700 0.137 0.000 2.355 277 S HA -0.083 4.387 4.470 -0.001 0.000 0.222 277 S C 2.006 176.658 174.600 0.085 0.000 1.031 277 S CA 0.993 59.228 58.200 0.058 0.000 0.993 277 S CB -0.469 62.730 63.200 -0.001 0.000 0.859 277 S HN 0.556 nan 8.310 nan 0.000 0.453 278 Y N 1.745 122.171 120.300 0.210 0.000 2.128 278 Y HA -0.238 4.312 4.550 -0.000 0.000 0.284 278 Y C 2.779 178.774 175.900 0.159 0.000 1.154 278 Y CA 0.754 59.039 58.100 0.308 0.000 1.149 278 Y CB -0.555 38.237 38.460 0.554 0.000 0.976 278 Y HN 0.287 nan 8.280 nan 0.000 0.505 279 A N -0.172 122.623 122.820 -0.042 0.000 1.917 279 A HA -0.246 4.074 4.320 -0.001 0.000 0.219 279 A C 2.233 179.546 177.584 -0.452 0.000 1.182 279 A CA 2.423 53.914 52.037 -0.911 0.000 0.633 279 A CB -1.300 16.904 19.000 -1.326 0.000 0.819 279 A HN 0.439 nan 8.150 nan 0.000 0.448 280 T N -0.407 114.111 114.554 -0.061 0.000 2.708 280 T HA -0.126 4.224 4.350 -0.001 0.000 0.266 280 T C 1.896 176.628 174.700 0.054 0.000 1.037 280 T CA 1.585 63.763 62.100 0.130 0.000 1.146 280 T CB -0.484 68.481 68.868 0.161 0.000 0.865 280 T HN 0.171 nan 8.240 nan 0.000 0.435 281 V N 0.766 120.704 119.914 0.040 0.000 2.255 281 V HA -0.161 3.959 4.120 -0.001 0.000 0.247 281 V C 2.131 178.188 176.094 -0.061 0.000 1.051 281 V CA 1.761 64.047 62.300 -0.024 0.000 1.018 281 V CB -0.790 31.007 31.823 -0.042 0.000 0.641 281 V HN 0.395 nan 8.190 nan 0.000 0.445 282 F N 0.307 120.196 119.950 -0.102 0.000 2.161 282 F HA -0.174 4.353 4.527 -0.000 0.000 0.300 282 F C 2.533 178.277 175.800 -0.093 0.000 1.089 282 F CA 2.077 60.018 58.000 -0.099 0.000 1.282 282 F CB -0.332 38.591 39.000 -0.128 0.000 1.010 282 F HN 0.200 nan 8.300 nan 0.000 0.485 283 E N 0.404 120.636 120.200 0.052 0.000 2.047 283 E HA -0.223 4.126 4.350 -0.001 0.000 0.191 283 E C 2.021 178.659 176.600 0.063 0.000 0.987 283 E CA 1.390 57.830 56.400 0.067 0.000 0.799 283 E CB -0.103 29.694 29.700 0.162 0.000 0.752 283 E HN 0.479 nan 8.360 nan 0.000 0.449 284 E N -0.316 119.910 120.200 0.043 0.000 2.118 284 E HA -0.176 4.173 4.350 -0.001 0.000 0.195 284 E C 1.637 178.236 176.600 -0.002 0.000 0.992 284 E CA 0.987 57.398 56.400 0.018 0.000 0.804 284 E CB 0.019 29.718 29.700 -0.001 0.000 0.741 284 E HN 0.314 nan 8.360 nan 0.000 0.458 285 M N 0.729 120.313 119.600 -0.026 0.000 2.563 285 M HA 0.036 4.515 4.480 -0.001 0.000 0.231 285 M C -0.213 176.091 176.300 0.006 0.000 1.136 285 M CA 0.261 55.538 55.300 -0.039 0.000 1.026 285 M CB -0.485 32.042 32.600 -0.121 0.000 1.597 285 M HN 0.009 nan 8.290 nan 0.000 0.495 286 N N 1.077 119.795 118.700 0.029 0.000 2.725 286 N HA -0.184 4.556 4.740 -0.001 0.000 0.251 286 N C 0.170 175.717 175.510 0.062 0.000 1.031 286 N CA 0.921 53.997 53.050 0.043 0.000 0.720 286 N CB -1.342 37.165 38.487 0.034 0.000 0.930 286 N HN 0.539 nan 8.380 nan 0.000 0.543 287 A N -0.664 122.216 122.820 0.101 0.000 2.592 287 A HA 0.342 4.661 4.320 -0.001 0.000 0.290 287 A C 1.481 179.216 177.584 0.252 0.000 0.998 287 A CA -0.421 51.725 52.037 0.182 0.000 0.983 287 A CB 0.238 19.387 19.000 0.249 0.000 1.240 287 A HN 0.212 nan 8.150 nan 0.000 0.535 288 L N 0.323 121.619 121.223 0.122 0.000 2.261 288 L HA -0.223 4.117 4.340 -0.001 0.000 0.216 288 L C 2.914 179.804 176.870 0.033 0.000 1.114 288 L CA 1.523 56.396 54.840 0.055 0.000 0.777 288 L CB -0.132 41.904 42.059 -0.039 0.000 0.910 288 L HN 0.754 nan 8.230 nan 0.000 0.440 289 Q N -0.669 119.091 119.800 -0.068 0.000 2.437 289 Q HA -0.201 4.139 4.340 -0.001 0.000 0.210 289 Q C 0.915 176.813 176.000 -0.171 0.000 0.972 289 Q CA 1.418 57.124 55.803 -0.162 0.000 0.903 289 Q CB -0.284 28.299 28.738 -0.259 0.000 0.967 289 Q HN 0.582 nan 8.270 nan 0.000 0.486 290 H N -1.117 118.058 119.070 0.175 0.000 2.652 290 H HA 0.137 4.693 4.556 -0.001 0.000 0.274 290 H C 0.947 176.292 175.328 0.027 0.000 1.021 290 H CA -0.288 55.871 56.048 0.184 0.000 1.187 290 H CB -0.048 29.916 29.762 0.337 0.000 1.505 290 H HN 0.214 nan 8.280 nan 0.000 0.530 291 F N 2.390 122.174 119.950 -0.275 0.000 2.098 291 F HA -0.092 4.434 4.527 -0.001 0.000 0.294 291 F C 2.439 178.028 175.800 -0.353 0.000 1.107 291 F CA 1.639 59.162 58.000 -0.795 0.000 1.234 291 F CB 0.009 38.598 39.000 -0.685 0.000 1.002 291 F HN 0.095 nan 8.300 nan 0.000 0.472 292 E N 0.311 120.323 120.200 -0.313 0.000 2.070 292 E HA -0.269 4.080 4.350 -0.001 0.000 0.197 292 E C 2.248 178.731 176.600 -0.195 0.000 1.004 292 E CA 1.417 57.640 56.400 -0.296 0.000 0.805 292 E CB -0.425 29.224 29.700 -0.086 0.000 0.744 292 E HN 0.464 nan 8.360 nan 0.000 0.451 293 A N 0.478 123.262 122.820 -0.059 0.000 1.902 293 A HA -0.184 4.135 4.320 -0.001 0.000 0.217 293 A C 2.047 179.646 177.584 0.026 0.000 1.181 293 A CA 1.430 53.473 52.037 0.010 0.000 0.623 293 A CB -0.973 18.079 19.000 0.088 0.000 0.818 293 A HN 0.547 nan 8.150 nan 0.000 0.443 294 F N 0.441 120.317 119.950 -0.124 0.000 2.095 294 F HA -0.256 4.270 4.527 -0.001 0.000 0.298 294 F C 2.369 178.100 175.800 -0.116 0.000 1.104 294 F CA 1.990 59.947 58.000 -0.071 0.000 1.232 294 F CB -0.484 38.481 39.000 -0.058 0.000 0.987 294 F HN 0.297 nan 8.300 nan 0.000 0.475 295 C N -0.744 118.416 119.300 -0.234 0.000 2.467 295 C HA 0.039 4.499 4.460 -0.001 0.000 0.279 295 C C 2.302 177.224 174.990 -0.113 0.000 1.347 295 C CA 1.354 60.209 59.018 -0.271 0.000 1.748 295 C CB -0.881 26.565 27.740 -0.491 0.000 1.977 295 C HN 0.568 nan 8.230 nan 0.000 0.501 296 S N -1.673 113.963 115.700 -0.106 0.000 2.820 296 S HA 0.196 4.666 4.470 -0.001 0.000 0.265 296 S C 0.876 175.454 174.600 -0.036 0.000 1.043 296 S CA 0.023 58.190 58.200 -0.055 0.000 1.245 296 S CB 0.625 63.758 63.200 -0.112 0.000 1.187 296 S HN 0.341 nan 8.310 nan 0.000 0.673 297 V N 1.302 121.182 119.914 -0.056 0.000 3.177 297 V HA 0.118 4.238 4.120 -0.001 0.000 0.219 297 V C 1.513 177.532 176.094 -0.125 0.000 1.344 297 V CA 0.304 62.566 62.300 -0.064 0.000 1.324 297 V CB -0.421 31.381 31.823 -0.036 0.000 1.165 297 V HN 0.211 nan 8.190 nan 0.000 0.510 298 N N 1.944 120.571 118.700 -0.121 0.000 2.104 298 N HA -0.125 4.615 4.740 -0.001 0.000 0.190 298 N C 1.815 177.030 175.510 -0.491 0.000 1.024 298 N CA 1.912 54.879 53.050 -0.139 0.000 0.853 298 N CB -0.713 37.803 38.487 0.048 0.000 1.008 298 N HN 0.513 nan 8.380 nan 0.000 0.424 299 G N 1.823 110.029 108.800 -0.990 0.000 2.480 299 G HA2 -0.167 3.792 3.960 -0.001 0.000 0.216 299 G HA3 -0.167 3.792 3.960 -0.001 0.000 0.216 299 G C -0.753 173.332 174.900 -1.358 0.000 1.200 299 G CA 0.648 44.414 45.100 -2.224 0.000 0.782 299 G HN 0.324 nan 8.290 nan 0.000 0.554 300 P HA -0.166 nan 4.420 nan 0.000 0.216 300 P C 1.835 178.998 177.300 -0.228 0.000 1.154 300 P CA 1.701 64.623 63.100 -0.297 0.000 0.865 300 P CB -0.095 31.564 31.700 -0.067 0.000 0.789 301 Q N -1.735 117.935 119.800 -0.216 0.000 2.050 301 Q HA -0.205 4.134 4.340 -0.001 0.000 0.202 301 Q C 2.025 177.949 176.000 -0.127 0.000 0.980 301 Q CA 1.432 57.155 55.803 -0.133 0.000 0.840 301 Q CB -0.634 28.046 28.738 -0.096 0.000 0.898 301 Q HN 0.121 nan 8.270 nan 0.000 0.424 302 F N -0.320 119.442 119.950 -0.312 0.000 2.146 302 F HA -0.185 4.341 4.527 -0.001 0.000 0.298 302 F C 1.297 176.936 175.800 -0.269 0.000 1.096 302 F CA 1.319 59.159 58.000 -0.266 0.000 1.275 302 F CB -0.137 38.712 39.000 -0.251 0.000 1.008 302 F HN 0.128 nan 8.300 nan 0.000 0.480 303 Y N 0.302 120.411 120.300 -0.318 0.000 2.546 303 Y HA 0.212 4.762 4.550 -0.001 0.000 0.287 303 Y C 1.829 177.622 175.900 -0.179 0.000 1.158 303 Y CA 0.530 58.483 58.100 -0.245 0.000 1.307 303 Y CB -0.491 37.823 38.460 -0.243 0.000 1.036 303 Y HN 0.157 nan 8.280 nan 0.000 0.532 304 G N 1.002 109.763 108.800 -0.065 0.000 2.246 304 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.273 304 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.273 304 G C -0.341 174.553 174.900 -0.010 0.000 1.055 304 G CA 0.193 45.260 45.100 -0.054 0.000 0.851 304 G HN 0.285 nan 8.290 nan 0.000 0.500 305 L N -0.143 121.081 121.223 0.002 0.000 2.330 305 L HA 0.623 4.962 4.340 -0.001 0.000 0.271 305 L C -1.750 175.118 176.870 -0.003 0.000 1.013 305 L CA -2.674 52.176 54.840 0.017 0.000 0.816 305 L CB 1.783 43.886 42.059 0.073 0.000 1.287 305 L HN -0.090 nan 8.230 nan 0.000 0.435 306 P HA 0.096 nan 4.420 nan 0.000 0.272 306 P C -0.619 176.672 177.300 -0.015 0.000 1.230 306 P CA -0.387 62.701 63.100 -0.019 0.000 0.788 306 P CB 0.626 32.311 31.700 -0.026 0.000 0.949 307 V N -0.656 119.243 119.914 -0.026 0.000 3.051 307 V HA 0.262 4.381 4.120 -0.001 0.000 0.306 307 V C 0.473 176.525 176.094 -0.070 0.000 1.083 307 V CA -0.761 61.517 62.300 -0.036 0.000 1.104 307 V CB -0.174 31.625 31.823 -0.040 0.000 1.027 307 V HN 0.353 nan 8.190 nan 0.000 0.483 308 N N 2.742 121.379 118.700 -0.104 0.000 2.416 308 N HA 0.089 4.829 4.740 -0.001 0.000 0.246 308 N C 0.269 175.634 175.510 -0.242 0.000 1.260 308 N CA 0.489 53.442 53.050 -0.162 0.000 0.897 308 N CB 0.682 39.056 38.487 -0.188 0.000 1.110 308 N HN 1.014 nan 8.380 nan 0.000 0.439 309 D N -2.432 117.830 120.400 -0.229 0.000 2.402 309 D HA 0.014 4.654 4.640 -0.001 0.000 0.216 309 D C 0.129 176.228 176.300 -0.336 0.000 1.128 309 D CA -0.260 53.603 54.000 -0.227 0.000 0.833 309 D CB -0.249 40.505 40.800 -0.077 0.000 0.971 309 D HN 0.438 nan 8.370 nan 0.000 0.503 310 T N -2.765 111.498 114.554 -0.484 0.000 2.940 310 T HA 0.717 5.067 4.350 -0.001 0.000 0.288 310 T C -0.529 173.626 174.700 -0.908 0.000 1.045 310 T CA -0.850 60.986 62.100 -0.440 0.000 1.018 310 T CB 1.351 70.115 68.868 -0.173 0.000 1.151 310 T HN -0.072 nan 8.240 nan 0.000 0.529 311 F N 0.383 120.318 119.950 -0.025 0.000 2.565 311 F HA 0.699 5.226 4.527 -0.000 0.000 0.313 311 F C 0.073 175.856 175.800 -0.028 0.000 1.091 311 F CA -1.324 56.661 58.000 -0.026 0.000 0.915 311 F CB 1.831 40.822 39.000 -0.015 0.000 1.208 311 F HN 0.789 nan 8.300 nan 0.000 0.453 312 I N -1.580 119.056 120.570 0.109 0.000 3.067 312 I HA 0.761 4.931 4.170 -0.001 0.000 0.312 312 I C -1.302 174.872 176.117 0.094 0.000 1.073 312 I CA -0.867 60.471 61.300 0.065 0.000 1.016 312 I CB 2.565 40.558 38.000 -0.013 0.000 1.227 312 I HN 0.518 nan 8.210 nan 0.000 0.456 313 E N 2.387 122.637 120.200 0.083 0.000 2.248 313 E HA 0.618 4.968 4.350 -0.001 0.000 0.267 313 E C -1.609 175.067 176.600 0.127 0.000 0.877 313 E CA -0.738 55.725 56.400 0.105 0.000 0.759 313 E CB 3.008 32.765 29.700 0.094 0.000 1.182 313 E HN 0.449 nan 8.360 nan 0.000 0.418 314 L N 2.467 123.798 121.223 0.180 0.000 2.329 314 L HA 0.552 4.891 4.340 -0.001 0.000 0.279 314 L C -0.736 176.388 176.870 0.423 0.000 1.014 314 L CA -0.955 54.054 54.840 0.281 0.000 0.814 314 L CB 1.650 43.858 42.059 0.249 0.000 1.257 314 L HN 0.247 nan 8.230 nan 0.000 0.424 315 V N 1.658 121.789 119.914 0.362 0.000 2.715 315 V HA 0.451 4.570 4.120 -0.001 0.000 0.310 315 V C 0.063 176.128 176.094 -0.049 0.000 1.054 315 V CA -0.872 61.538 62.300 0.183 0.000 0.928 315 V CB 1.871 33.730 31.823 0.060 0.000 1.007 315 V HN 0.667 nan 8.190 nan 0.000 0.437 316 R N 2.416 122.589 120.500 -0.545 0.000 3.657 316 R HA 0.311 4.650 4.340 -0.001 0.000 0.220 316 R C -0.469 175.548 176.300 -0.472 0.000 1.548 316 R CA 0.032 55.522 56.100 -1.018 0.000 1.465 316 R CB 0.012 29.460 30.300 -1.419 0.000 1.330 316 R HN 0.798 nan 8.270 nan 0.000 0.707 317 E N 1.710 121.743 120.200 -0.277 0.000 2.246 317 E HA 0.111 4.461 4.350 -0.001 0.000 0.266 317 E C -1.063 175.469 176.600 -0.113 0.000 0.880 317 E CA -0.687 55.619 56.400 -0.158 0.000 0.762 317 E CB 2.238 31.885 29.700 -0.088 0.000 1.180 317 E HN 0.382 nan 8.360 nan 0.000 0.416 318 E N 2.525 122.664 120.200 -0.102 0.000 2.328 318 E HA -0.021 4.328 4.350 -0.001 0.000 0.265 318 E C -0.362 176.220 176.600 -0.030 0.000 1.057 318 E CA 0.356 56.716 56.400 -0.066 0.000 0.916 318 E CB 0.770 30.433 29.700 -0.061 0.000 0.993 318 E HN 0.284 nan 8.360 nan 0.000 0.446 319 Q N 2.506 122.302 119.800 -0.008 0.000 2.245 319 Q HA 0.108 4.448 4.340 -0.001 0.000 0.256 319 Q C -0.747 175.257 176.000 0.007 0.000 0.942 319 Q CA -0.767 55.040 55.803 0.008 0.000 0.896 319 Q CB 1.169 29.924 28.738 0.028 0.000 1.272 319 Q HN 0.364 nan 8.270 nan 0.000 0.442 320 Q N 2.097 121.901 119.800 0.007 0.000 2.279 320 Q HA 0.259 4.598 4.340 -0.001 0.000 0.256 320 Q C -1.007 174.999 176.000 0.009 0.000 0.937 320 Q CA -0.227 55.577 55.803 0.003 0.000 0.933 320 Q CB 1.598 30.338 28.738 0.002 0.000 1.189 320 Q HN 0.504 nan 8.270 nan 0.000 0.417 321 V N 2.411 122.323 119.914 -0.002 0.000 2.583 321 V HA 0.243 4.363 4.120 -0.001 0.000 0.287 321 V C 0.496 176.591 176.094 0.001 0.000 1.051 321 V CA -0.626 61.673 62.300 -0.002 0.000 1.010 321 V CB 1.121 32.926 31.823 -0.030 0.000 0.988 321 V HN 0.877 nan 8.190 nan 0.000 0.478 322 A N 4.075 126.907 122.820 0.019 0.000 2.555 322 A HA 0.127 4.446 4.320 -0.001 0.000 0.233 322 A C 1.283 178.869 177.584 0.004 0.000 1.060 322 A CA -0.073 51.979 52.037 0.025 0.000 0.759 322 A CB 0.074 19.107 19.000 0.055 0.000 0.995 322 A HN 0.909 nan 8.150 nan 0.000 0.506 323 E N 0.315 120.517 120.200 0.002 0.000 2.106 323 E HA -0.043 4.306 4.350 -0.001 0.000 0.192 323 E C 0.736 177.325 176.600 -0.017 0.000 0.984 323 E CA 1.511 57.903 56.400 -0.014 0.000 0.806 323 E CB -0.106 29.590 29.700 -0.006 0.000 0.750 323 E HN 0.836 nan 8.360 nan 0.000 0.458 324 S N -0.941 114.765 115.700 0.009 0.000 2.588 324 S HA 0.588 5.058 4.470 -0.001 0.000 0.269 324 S C -0.835 173.794 174.600 0.049 0.000 1.157 324 S CA -0.949 57.262 58.200 0.018 0.000 0.824 324 S CB 1.269 64.477 63.200 0.014 0.000 1.126 324 S HN 0.007 nan 8.310 nan 0.000 0.464 325 I N 1.562 122.167 120.570 0.058 0.000 2.465 325 I HA 0.645 4.815 4.170 -0.001 0.000 0.291 325 I C 0.444 176.601 176.117 0.066 0.000 1.014 325 I CA -0.932 60.421 61.300 0.089 0.000 1.093 325 I CB 1.910 39.979 38.000 0.116 0.000 1.267 325 I HN 0.990 nan 8.210 nan 0.000 0.431 326 A N 7.389 130.254 122.820 0.075 0.000 2.477 326 A HA 0.627 4.947 4.320 -0.001 0.000 0.246 326 A C -0.427 177.186 177.584 0.049 0.000 1.078 326 A CA 0.124 52.195 52.037 0.057 0.000 0.770 326 A CB 0.183 19.217 19.000 0.056 0.000 1.011 326 A HN 0.671 nan 8.150 nan 0.000 0.494 327 L N 1.279 122.524 121.223 0.036 0.000 2.286 327 L HA 0.394 4.734 4.340 -0.001 0.000 0.265 327 L C 1.575 178.462 176.870 0.029 0.000 1.012 327 L CA -0.812 54.044 54.840 0.027 0.000 0.818 327 L CB 1.431 43.500 42.059 0.016 0.000 1.337 327 L HN 0.823 nan 8.230 nan 0.000 0.438 328 T N -0.989 113.579 114.554 0.024 0.000 2.699 328 T HA -0.155 4.195 4.350 -0.001 0.000 0.268 328 T C 0.129 174.842 174.700 0.023 0.000 1.036 328 T CA 1.543 63.657 62.100 0.022 0.000 1.147 328 T CB -0.189 68.690 68.868 0.019 0.000 0.862 328 T HN 0.498 nan 8.240 nan 0.000 0.446 329 D N -0.089 120.327 120.400 0.026 0.000 2.896 329 D HA 0.418 5.058 4.640 -0.001 0.000 0.241 329 D C -0.773 175.555 176.300 0.045 0.000 1.188 329 D CA -0.312 53.705 54.000 0.029 0.000 0.879 329 D CB 1.201 42.014 40.800 0.022 0.000 1.553 329 D HN -0.033 nan 8.370 nan 0.000 0.515 330 D N 0.544 120.979 120.400 0.059 0.000 4.808 330 D HA -0.163 4.476 4.640 -0.001 0.000 0.304 330 D C -0.900 175.450 176.300 0.084 0.000 2.360 330 D CA 1.343 55.405 54.000 0.104 0.000 1.222 330 D CB -0.492 40.393 40.800 0.141 0.000 1.085 330 D HN 0.448 nan 8.370 nan 0.000 1.266 331 T N -1.767 112.843 114.554 0.094 0.000 2.910 331 T HA 0.663 5.013 4.350 -0.001 0.000 0.287 331 T C -0.461 174.259 174.700 0.032 0.000 1.050 331 T CA -0.913 61.220 62.100 0.055 0.000 1.011 331 T CB 1.612 70.511 68.868 0.052 0.000 1.195 331 T HN 0.546 nan 8.240 nan 0.000 0.540 332 L N 1.533 122.758 121.223 0.003 0.000 2.333 332 L HA 0.680 5.020 4.340 -0.001 0.000 0.280 332 L C -0.994 175.878 176.870 0.004 0.000 1.004 332 L CA -0.784 54.039 54.840 -0.029 0.000 0.820 332 L CB 1.568 43.537 42.059 -0.149 0.000 1.247 332 L HN 0.644 nan 8.230 nan 0.000 0.416 333 V N 7.792 127.703 119.914 -0.005 0.000 2.348 333 V HA 0.416 4.536 4.120 -0.001 0.000 0.270 333 V C -1.877 174.215 176.094 -0.004 0.000 1.037 333 V CA -1.296 60.937 62.300 -0.112 0.000 0.872 333 V CB 0.731 32.278 31.823 -0.461 0.000 1.002 333 V HN 0.722 nan 8.190 nan 0.000 0.464 334 P HA 0.136 nan 4.420 nan 0.000 0.274 334 P C -0.371 176.970 177.300 0.068 0.000 1.231 334 P CA -0.525 62.655 63.100 0.134 0.000 0.790 334 P CB 0.588 32.299 31.700 0.018 0.000 0.951 335 F N 3.996 123.925 119.950 -0.034 0.000 2.608 335 F HA 0.024 4.551 4.527 -0.001 0.000 0.380 335 F C 1.189 176.980 175.800 -0.015 0.000 1.083 335 F CA 0.382 58.378 58.000 -0.007 0.000 1.266 335 F CB -0.432 38.560 39.000 -0.013 0.000 1.076 335 F HN 0.284 nan 8.300 nan 0.000 0.574 336 L N 3.832 124.738 121.223 -0.528 0.000 4.291 336 L HA -0.248 4.091 4.340 -0.001 0.000 0.413 336 L C 0.645 177.409 176.870 -0.175 0.000 1.162 336 L CA 0.077 54.688 54.840 -0.381 0.000 0.961 336 L CB -2.502 39.321 42.059 -0.393 0.000 2.095 336 L HN 0.873 nan 8.230 nan 0.000 0.838 337 A N 0.624 123.361 122.820 -0.137 0.000 2.584 337 A HA 0.372 4.691 4.320 -0.001 0.000 0.239 337 A C 1.695 179.234 177.584 -0.073 0.000 1.043 337 A CA 1.356 53.337 52.037 -0.093 0.000 0.756 337 A CB 0.055 18.986 19.000 -0.115 0.000 0.963 337 A HN 1.598 nan 8.150 nan 0.000 0.511 338 G N 1.919 110.691 108.800 -0.047 0.000 2.212 338 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.266 338 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.266 338 G C 0.175 175.055 174.900 -0.033 0.000 0.978 338 G CA 0.975 46.056 45.100 -0.032 0.000 0.632 338 G HN 0.895 nan 8.290 nan 0.000 0.537 339 E N -0.421 119.751 120.200 -0.047 0.000 2.790 339 E HA 0.664 5.014 4.350 -0.001 0.000 0.256 339 E C 0.017 176.598 176.600 -0.032 0.000 1.246 339 E CA -0.213 56.162 56.400 -0.042 0.000 1.041 339 E CB 0.756 30.420 29.700 -0.059 0.000 1.272 339 E HN 0.072 nan 8.360 nan 0.000 0.603 340 T N 0.593 115.131 114.554 -0.027 0.000 2.855 340 T HA 0.465 4.815 4.350 -0.001 0.000 0.281 340 T C -1.046 173.644 174.700 -0.016 0.000 1.007 340 T CA -0.749 61.340 62.100 -0.019 0.000 1.009 340 T CB 1.083 69.939 68.868 -0.019 0.000 0.983 340 T HN 0.296 nan 8.240 nan 0.000 0.455 341 V N 2.313 122.227 119.914 -0.001 0.000 2.555 341 V HA 0.619 4.738 4.120 -0.001 0.000 0.302 341 V C 1.103 177.212 176.094 0.025 0.000 1.038 341 V CA -0.977 61.339 62.300 0.026 0.000 0.887 341 V CB 1.721 33.575 31.823 0.052 0.000 0.991 341 V HN 0.891 nan 8.190 nan 0.000 0.434 342 R N 1.945 122.470 120.500 0.042 0.000 2.200 342 R HA 0.157 4.496 4.340 -0.001 0.000 0.208 342 R C -0.530 175.659 176.300 -0.185 0.000 1.033 342 R CA 0.460 56.517 56.100 -0.071 0.000 1.000 342 R CB 0.273 30.543 30.300 -0.050 0.000 0.906 342 R HN 0.733 nan 8.270 nan 0.000 0.462 343 W N 0.345 121.639 121.300 -0.009 0.000 2.702 343 W HA 0.359 5.018 4.660 -0.001 0.000 0.331 343 W C -0.621 175.909 176.519 0.017 0.000 1.049 343 W CA -0.443 56.900 57.345 -0.003 0.000 1.230 343 W CB 2.015 31.466 29.460 -0.016 0.000 1.408 343 W HN -0.073 nan 8.180 nan 0.000 0.492 344 S N 0.041 115.904 115.700 0.272 0.000 2.627 344 S HA 0.707 5.177 4.470 -0.001 0.000 0.283 344 S C -1.163 173.544 174.600 0.177 0.000 1.127 344 S CA -1.097 57.213 58.200 0.184 0.000 0.863 344 S CB 1.249 64.511 63.200 0.105 0.000 1.121 344 S HN 0.181 nan 8.310 nan 0.000 0.479 345 V N 2.164 122.152 119.914 0.124 0.000 2.470 345 V HA 0.272 4.392 4.120 -0.001 0.000 0.276 345 V C 0.811 176.949 176.094 0.073 0.000 1.040 345 V CA -0.242 62.113 62.300 0.091 0.000 1.008 345 V CB 0.357 32.205 31.823 0.042 0.000 0.990 345 V HN 0.937 nan 8.190 nan 0.000 0.477 346 K N 0.000 120.447 120.400 0.078 0.000 2.780 346 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 346 K CA 0.000 56.323 56.287 0.059 0.000 0.838 346 K CB 0.000 32.541 32.500 0.068 0.000 1.064 346 K HN 0.000 nan 8.250 nan 0.000 0.543