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 2z25_1_B DATA FIRST_RESID 4 DATA SEQUENCE SQVLKIRRPD DWHLHLRDGD MLKTVVPYTS EIYGRAIVMP NLAPPVTTVE DATA SEQUENCE AAVAYRQRIL DAVPAGHDFT PLMTCYLTDS LDPNELERGF NEGVFTAAXL DATA SEQUENCE YPANATVNSS 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 0.000 174.571 174.600 -0.048 0.000 1.055 4 S CA 0.000 58.162 58.200 -0.063 0.000 1.107 4 S CB 0.000 63.167 63.200 -0.055 0.000 0.593 5 Q N 2.394 122.148 119.800 -0.078 0.000 2.274 5 Q HA 0.391 4.731 4.340 -0.000 0.000 0.280 5 Q C -1.208 174.834 176.000 0.069 0.000 1.047 5 Q CA 0.383 56.181 55.803 -0.008 0.000 0.907 5 Q CB 0.648 29.380 28.738 -0.011 0.000 1.171 5 Q HN 0.403 nan 8.270 nan 0.000 0.381 6 V N 5.490 125.489 119.914 0.142 0.000 2.555 6 V HA 0.403 4.523 4.120 -0.000 0.000 0.302 6 V C -0.780 175.450 176.094 0.226 0.000 1.038 6 V CA -0.923 61.493 62.300 0.193 0.000 0.887 6 V CB 1.532 33.420 31.823 0.108 0.000 0.991 6 V HN 0.670 nan 8.190 nan 0.000 0.434 7 L N 4.700 126.080 121.223 0.262 0.000 2.342 7 L HA 0.567 4.907 4.340 -0.000 0.000 0.276 7 L C -0.347 176.597 176.870 0.123 0.000 0.997 7 L CA -0.375 54.552 54.840 0.145 0.000 0.838 7 L CB 1.207 43.265 42.059 -0.002 0.000 1.224 7 L HN 0.687 nan 8.230 nan 0.000 0.416 8 K N 6.382 126.841 120.400 0.099 0.000 2.227 8 K HA 0.649 4.968 4.320 -0.000 0.000 0.280 8 K C -0.778 175.897 176.600 0.125 0.000 1.041 8 K CA -0.545 55.804 56.287 0.102 0.000 0.905 8 K CB 0.712 33.247 32.500 0.057 0.000 1.068 8 K HN 0.771 nan 8.250 nan 0.000 0.470 9 I N 0.077 120.739 120.570 0.153 0.000 2.892 9 I HA 0.499 4.669 4.170 -0.000 0.000 0.306 9 I C -0.404 175.835 176.117 0.203 0.000 1.078 9 I CA -1.425 59.957 61.300 0.137 0.000 1.032 9 I CB 1.819 39.825 38.000 0.010 0.000 1.229 9 I HN 0.558 nan 8.210 nan 0.000 0.435 10 R N 3.276 123.867 120.500 0.151 0.000 2.640 10 R HA 0.081 4.420 4.340 -0.000 0.000 0.270 10 R C 0.205 176.380 176.300 -0.209 0.000 1.024 10 R CA -0.203 55.789 56.100 -0.180 0.000 1.085 10 R CB 0.516 30.709 30.300 -0.177 0.000 0.963 10 R HN 0.810 nan 8.270 nan 0.000 0.426 11 R N 5.319 125.637 120.500 -0.304 0.000 2.537 11 R HA 0.018 4.357 4.340 -0.000 0.000 0.281 11 R C -1.999 174.193 176.300 -0.179 0.000 0.988 11 R CA -0.769 55.201 56.100 -0.216 0.000 1.077 11 R CB 0.434 30.607 30.300 -0.211 0.000 0.932 11 R HN 0.489 nan 8.270 nan 0.000 0.409 12 P HA 0.212 nan 4.420 nan 0.000 0.279 12 P C -1.233 176.085 177.300 0.030 0.000 1.276 12 P CA -0.304 62.742 63.100 -0.089 0.000 0.801 12 P CB 1.140 32.771 31.700 -0.116 0.000 1.127 13 D N -0.637 119.799 120.400 0.060 0.000 2.477 13 D HA 0.267 4.907 4.640 -0.000 0.000 0.234 13 D C -1.102 175.012 176.300 -0.310 0.000 1.048 13 D CA 0.043 53.943 54.000 -0.167 0.000 0.959 13 D CB 1.751 42.148 40.800 -0.672 0.000 1.408 13 D HN 0.310 nan 8.370 nan 0.000 0.496 14 D N 0.316 120.342 120.400 -0.623 0.000 2.453 14 D HA 0.198 4.838 4.640 -0.000 0.000 0.238 14 D C -0.427 175.546 176.300 -0.544 0.000 1.088 14 D CA -0.576 53.074 54.000 -0.583 0.000 0.854 14 D CB 0.394 40.749 40.800 -0.742 0.000 1.076 14 D HN 0.346 nan 8.370 nan 0.000 0.533 15 W N 2.149 123.441 121.300 -0.015 0.000 3.405 15 W HA 0.190 4.850 4.660 -0.001 0.000 0.300 15 W C 0.504 177.108 176.519 0.142 0.000 1.286 15 W CA -0.434 56.933 57.345 0.037 0.000 1.762 15 W CB -0.030 29.539 29.460 0.182 0.000 1.087 15 W HN 0.498 nan 8.180 nan 0.000 0.703 16 H N 0.216 119.345 119.070 0.099 0.000 3.289 16 H HA 0.360 4.916 4.556 -0.001 0.000 0.330 16 H C -1.772 173.561 175.328 0.007 0.000 1.187 16 H CA -0.862 55.227 56.048 0.068 0.000 1.601 16 H CB 0.467 30.297 29.762 0.113 0.000 1.997 16 H HN -0.103 nan 8.280 nan 0.000 0.489 17 L N 4.615 125.900 121.223 0.102 0.000 2.422 17 L HA 0.455 4.794 4.340 -0.000 0.000 0.264 17 L C -1.536 175.292 176.870 -0.070 0.000 0.984 17 L CA -0.464 54.421 54.840 0.075 0.000 0.819 17 L CB 1.758 43.825 42.059 0.013 0.000 1.330 17 L HN 0.685 nan 8.230 nan 0.000 0.410 18 H N 6.481 125.684 119.070 0.223 0.000 2.511 18 H HA 0.411 4.967 4.556 -0.000 0.000 0.328 18 H C 0.097 175.529 175.328 0.173 0.000 1.044 18 H CA -0.329 55.842 56.048 0.207 0.000 1.212 18 H CB 2.212 32.089 29.762 0.191 0.000 1.428 18 H HN 0.652 nan 8.280 nan 0.000 0.483 19 L N 2.277 123.664 121.223 0.273 0.000 2.664 19 L HA 0.072 4.411 4.340 -0.000 0.000 0.233 19 L C 0.723 177.729 176.870 0.227 0.000 1.113 19 L CA -0.009 54.965 54.840 0.223 0.000 0.896 19 L CB 0.192 42.355 42.059 0.174 0.000 1.163 19 L HN 0.531 nan 8.230 nan 0.000 0.497 20 R N 0.477 121.127 120.500 0.251 0.000 3.860 20 R HA -0.222 4.118 4.340 -0.000 0.000 0.460 20 R C -0.367 176.054 176.300 0.201 0.000 0.241 20 R CA 1.333 57.527 56.100 0.156 0.000 1.452 20 R CB -1.303 29.029 30.300 0.053 0.000 1.021 20 R HN 0.206 nan 8.270 nan 0.000 0.555 21 D N -1.572 118.898 120.400 0.115 0.000 2.677 21 D HA 0.540 5.180 4.640 -0.000 0.000 0.298 21 D C 0.635 176.984 176.300 0.082 0.000 1.250 21 D CA 1.122 55.199 54.000 0.128 0.000 0.888 21 D CB 1.127 41.936 40.800 0.015 0.000 1.397 21 D HN 0.763 nan 8.370 nan 0.000 0.461 22 G N 0.852 109.699 108.800 0.078 0.000 2.596 22 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.295 22 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.295 22 G C 0.691 175.619 174.900 0.047 0.000 1.240 22 G CA 0.865 45.995 45.100 0.051 0.000 0.985 22 G HN 0.572 nan 8.290 nan 0.000 0.555 23 D N -0.349 120.070 120.400 0.032 0.000 2.144 23 D HA -0.027 4.613 4.640 -0.000 0.000 0.200 23 D C 2.452 178.766 176.300 0.024 0.000 0.978 23 D CA 1.736 55.752 54.000 0.027 0.000 0.833 23 D CB -0.252 40.560 40.800 0.020 0.000 0.961 23 D HN 0.345 nan 8.370 nan 0.000 0.470 24 M N 0.565 120.173 119.600 0.014 0.000 2.108 24 M HA -0.117 4.363 4.480 -0.000 0.000 0.261 24 M C 1.898 178.206 176.300 0.015 0.000 1.066 24 M CA 1.052 56.346 55.300 -0.010 0.000 1.107 24 M CB -0.428 32.154 32.600 -0.030 0.000 1.356 24 M HN 0.073 nan 8.290 nan 0.000 0.406 25 L N 0.223 121.479 121.223 0.056 0.000 2.012 25 L HA -0.217 4.123 4.340 -0.000 0.000 0.210 25 L C 2.032 178.946 176.870 0.073 0.000 1.073 25 L CA 2.037 56.931 54.840 0.090 0.000 0.748 25 L CB -0.806 41.338 42.059 0.142 0.000 0.891 25 L HN 0.320 nan 8.230 nan 0.000 0.431 26 K N -1.164 119.272 120.400 0.059 0.000 2.063 26 K HA -0.156 4.164 4.320 -0.000 0.000 0.208 26 K C 1.921 178.556 176.600 0.058 0.000 1.048 26 K CA 1.968 58.284 56.287 0.048 0.000 0.928 26 K CB -0.453 32.069 32.500 0.037 0.000 0.713 26 K HN 0.432 nan 8.250 nan 0.000 0.442 27 T N 0.694 115.287 114.554 0.065 0.000 2.777 27 T HA -0.089 4.260 4.350 -0.000 0.000 0.266 27 T C 1.978 176.807 174.700 0.214 0.000 1.040 27 T CA 1.546 63.709 62.100 0.105 0.000 1.141 27 T CB -0.017 68.883 68.868 0.053 0.000 0.868 27 T HN 0.221 nan 8.240 nan 0.000 0.444 28 V N 0.657 120.671 119.914 0.166 0.000 2.992 28 V HA 0.073 4.193 4.120 -0.000 0.000 0.250 28 V C 2.562 178.851 176.094 0.325 0.000 1.090 28 V CA 0.763 63.244 62.300 0.302 0.000 1.101 28 V CB -1.046 30.838 31.823 0.102 0.000 0.743 28 V HN 0.389 nan 8.190 nan 0.000 0.468 29 V N -1.595 118.409 119.914 0.151 0.000 2.332 29 V HA -0.029 4.091 4.120 -0.000 0.000 0.248 29 V C 0.480 176.571 176.094 -0.005 0.000 1.055 29 V CA 2.161 64.481 62.300 0.034 0.000 1.038 29 V CB -2.669 29.145 31.823 -0.016 0.000 0.651 29 V HN 0.500 nan 8.190 nan 0.000 0.450 30 P HA -0.086 nan 4.420 nan 0.000 0.220 30 P C 1.368 178.634 177.300 -0.057 0.000 1.148 30 P CA 1.507 64.592 63.100 -0.025 0.000 0.803 30 P CB -0.256 31.377 31.700 -0.112 0.000 0.782 31 Y N -0.977 119.380 120.300 0.095 0.000 2.352 31 Y HA -0.136 4.414 4.550 -0.000 0.000 0.292 31 Y C 2.371 178.315 175.900 0.073 0.000 1.136 31 Y CA 1.478 59.637 58.100 0.098 0.000 1.227 31 Y CB -1.231 37.321 38.460 0.153 0.000 0.991 31 Y HN -0.033 nan 8.280 nan 0.000 0.545 32 T N -1.327 113.309 114.554 0.136 0.000 2.901 32 T HA -0.120 4.230 4.350 -0.000 0.000 0.252 32 T C 2.125 176.755 174.700 -0.117 0.000 1.035 32 T CA 1.370 63.498 62.100 0.047 0.000 1.142 32 T CB -0.400 68.363 68.868 -0.175 0.000 0.869 32 T HN 0.447 nan 8.240 nan 0.000 0.442 33 S N 2.447 117.931 115.700 -0.360 0.000 2.447 33 S HA -0.131 4.338 4.470 -0.000 0.000 0.233 33 S C 1.931 176.383 174.600 -0.248 0.000 1.006 33 S CA 1.137 59.108 58.200 -0.381 0.000 0.957 33 S CB -0.514 62.566 63.200 -0.201 0.000 0.773 33 S HN 0.796 nan 8.310 nan 0.000 0.507 34 E N 0.636 120.610 120.200 -0.376 0.000 2.274 34 E HA -0.058 4.292 4.350 -0.000 0.000 0.194 34 E C 1.491 177.864 176.600 -0.379 0.000 0.996 34 E CA 0.771 56.729 56.400 -0.735 0.000 0.840 34 E CB -0.165 29.275 29.700 -0.433 0.000 0.772 34 E HN 0.539 nan 8.360 nan 0.000 0.491 35 I N -0.422 120.006 120.570 -0.237 0.000 3.570 35 I HA 0.098 4.268 4.170 -0.000 0.000 0.270 35 I C 0.413 176.318 176.117 -0.353 0.000 1.162 35 I CA 0.048 61.151 61.300 -0.327 0.000 1.413 35 I CB -0.758 36.934 38.000 -0.514 0.000 1.437 35 I HN -0.036 nan 8.210 nan 0.000 0.457 36 Y N 1.245 121.514 120.300 -0.051 0.000 2.304 36 Y HA 0.473 5.023 4.550 -0.000 0.000 0.328 36 Y C 1.665 177.607 175.900 0.072 0.000 1.123 36 Y CA 0.031 58.122 58.100 -0.015 0.000 1.218 36 Y CB 0.941 39.394 38.460 -0.012 0.000 1.207 36 Y HN 0.027 nan 8.280 nan 0.000 0.495 37 G N 2.661 111.520 108.800 0.098 0.000 2.403 37 G HA2 0.010 3.970 3.960 -0.000 0.000 0.216 37 G HA3 0.010 3.970 3.960 -0.000 0.000 0.216 37 G C 0.366 175.236 174.900 -0.050 0.000 1.154 37 G CA 0.235 45.346 45.100 0.018 0.000 0.784 37 G HN 0.527 nan 8.290 nan 0.000 0.538 38 R N -1.581 118.843 120.500 -0.126 0.000 2.799 38 R HA 0.685 5.024 4.340 -0.000 0.000 0.270 38 R C -1.518 174.593 176.300 -0.314 0.000 1.010 38 R CA -0.500 55.374 56.100 -0.375 0.000 0.916 38 R CB 2.172 32.190 30.300 -0.471 0.000 1.228 38 R HN 0.195 nan 8.270 nan 0.000 0.469 39 A N 1.783 124.399 122.820 -0.340 0.000 2.488 39 A HA 0.488 4.808 4.320 -0.000 0.000 0.298 39 A C -0.970 176.451 177.584 -0.272 0.000 1.044 39 A CA -0.714 51.160 52.037 -0.272 0.000 0.693 39 A CB 1.154 20.199 19.000 0.076 0.000 1.272 39 A HN 0.498 nan 8.150 nan 0.000 0.402 40 I N 2.885 123.293 120.570 -0.270 0.000 2.505 40 I HA 0.108 4.278 4.170 -0.000 0.000 0.287 40 I C -0.118 175.964 176.117 -0.057 0.000 1.104 40 I CA 0.286 61.525 61.300 -0.102 0.000 1.387 40 I CB 0.577 38.587 38.000 0.016 0.000 1.404 40 I HN 0.291 nan 8.210 nan 0.000 0.528 41 V N 7.794 127.699 119.914 -0.016 0.000 2.364 41 V HA 0.255 4.374 4.120 -0.000 0.000 0.272 41 V C 0.722 176.855 176.094 0.064 0.000 1.036 41 V CA -0.711 61.603 62.300 0.024 0.000 0.880 41 V CB 1.225 33.062 31.823 0.023 0.000 0.991 41 V HN 0.575 nan 8.190 nan 0.000 0.460 42 M N 7.697 127.281 119.600 -0.027 0.000 2.226 42 M HA 0.284 4.763 4.480 -0.000 0.000 0.324 42 M C -1.517 174.929 176.300 0.243 0.000 1.112 42 M CA -2.150 53.152 55.300 0.004 0.000 1.176 42 M CB 0.633 33.065 32.600 -0.281 0.000 1.430 42 M HN 0.331 nan 8.290 nan 0.000 0.462 43 P HA 0.085 nan 4.420 nan 0.000 0.274 43 P C -0.229 177.302 177.300 0.384 0.000 1.352 43 P CA 0.114 63.439 63.100 0.375 0.000 0.947 43 P CB -0.254 31.680 31.700 0.391 0.000 1.437 44 N N 1.517 120.477 118.700 0.433 0.000 3.111 44 N HA 0.028 4.768 4.740 -0.000 0.000 0.302 44 N C 0.075 175.628 175.510 0.070 0.000 1.317 44 N CA 0.027 53.228 53.050 0.252 0.000 1.151 44 N CB -0.859 37.673 38.487 0.075 0.000 1.456 44 N HN 0.172 nan 8.380 nan 0.000 0.547 45 L N -0.250 120.958 121.223 -0.026 0.000 2.479 45 L HA 0.469 4.809 4.340 -0.000 0.000 0.248 45 L C 0.613 177.407 176.870 -0.127 0.000 1.205 45 L CA -0.891 53.883 54.840 -0.111 0.000 0.817 45 L CB 0.327 42.238 42.059 -0.246 0.000 1.162 45 L HN 0.281 nan 8.230 nan 0.000 0.486 46 A N 1.358 124.114 122.820 -0.106 0.000 2.409 46 A HA 0.628 4.948 4.320 -0.000 0.000 0.300 46 A C -2.132 175.398 177.584 -0.089 0.000 1.273 46 A CA -1.040 50.946 52.037 -0.084 0.000 0.774 46 A CB -0.108 18.870 19.000 -0.037 0.000 1.144 46 A HN 0.536 nan 8.150 nan 0.000 0.472 47 P HA 0.518 nan 4.420 nan 0.000 0.276 47 P C -2.935 174.227 177.300 -0.229 0.000 1.244 47 P CA -1.320 61.675 63.100 -0.175 0.000 0.801 47 P CB 0.354 31.947 31.700 -0.179 0.000 1.006 48 P HA 0.034 nan 4.420 nan 0.000 0.272 48 P C -0.392 176.768 177.300 -0.234 0.000 1.230 48 P CA -0.172 62.661 63.100 -0.445 0.000 0.788 48 P CB 0.369 31.352 31.700 -1.194 0.000 0.949 49 V N 2.306 122.172 119.914 -0.081 0.000 2.370 49 V HA 0.128 4.247 4.120 -0.000 0.000 0.257 49 V C 1.432 177.612 176.094 0.144 0.000 1.064 49 V CA 0.782 63.124 62.300 0.070 0.000 0.975 49 V CB -0.458 31.473 31.823 0.179 0.000 1.067 49 V HN 0.828 nan 8.190 nan 0.000 0.485 50 T N -0.483 114.139 114.554 0.113 0.000 3.111 50 T HA 0.230 4.579 4.350 -0.000 0.000 0.284 50 T C 0.377 175.183 174.700 0.177 0.000 0.983 50 T CA 0.339 62.511 62.100 0.121 0.000 0.900 50 T CB 0.326 69.226 68.868 0.053 0.000 1.132 50 T HN 0.683 nan 8.240 nan 0.000 0.531 51 T N -1.803 112.907 114.554 0.260 0.000 2.883 51 T HA 0.580 4.929 4.350 -0.000 0.000 0.301 51 T C 1.034 175.913 174.700 0.299 0.000 1.158 51 T CA -0.438 61.822 62.100 0.266 0.000 1.007 51 T CB 1.643 70.588 68.868 0.128 0.000 1.186 51 T HN -0.188 nan 8.240 nan 0.000 0.499 52 V N 0.944 120.954 119.914 0.159 0.000 2.343 52 V HA -0.130 3.990 4.120 -0.000 0.000 0.247 52 V C 2.745 178.795 176.094 -0.072 0.000 1.051 52 V CA 2.361 64.587 62.300 -0.124 0.000 1.036 52 V CB -0.930 30.818 31.823 -0.125 0.000 0.654 52 V HN 1.073 nan 8.190 nan 0.000 0.451 53 E N 0.483 120.684 120.200 0.000 0.000 2.051 53 E HA -0.222 4.128 4.350 -0.000 0.000 0.192 53 E C 2.251 178.868 176.600 0.028 0.000 0.991 53 E CA 1.365 57.768 56.400 0.004 0.000 0.799 53 E CB -0.268 29.440 29.700 0.014 0.000 0.748 53 E HN 0.552 nan 8.360 nan 0.000 0.449 54 A N 1.107 123.961 122.820 0.057 0.000 1.940 54 A HA -0.127 4.192 4.320 -0.000 0.000 0.219 54 A C 2.371 180.033 177.584 0.129 0.000 1.176 54 A CA 1.897 53.980 52.037 0.077 0.000 0.631 54 A CB -0.756 18.287 19.000 0.072 0.000 0.814 54 A HN 0.430 nan 8.150 nan 0.000 0.446 55 A N -0.709 122.192 122.820 0.134 0.000 1.897 55 A HA 0.069 4.389 4.320 -0.000 0.000 0.215 55 A C 2.218 179.841 177.584 0.066 0.000 1.181 55 A CA 1.562 53.693 52.037 0.157 0.000 0.620 55 A CB -0.880 18.161 19.000 0.068 0.000 0.821 55 A HN 0.355 nan 8.150 nan 0.000 0.443 56 V N -0.023 119.883 119.914 -0.015 0.000 2.287 56 V HA -0.286 3.833 4.120 -0.000 0.000 0.248 56 V C 3.056 179.164 176.094 0.023 0.000 1.053 56 V CA 2.126 64.411 62.300 -0.025 0.000 1.027 56 V CB -1.171 30.624 31.823 -0.047 0.000 0.646 56 V HN 0.611 nan 8.190 nan 0.000 0.447 57 A N -1.291 121.564 122.820 0.057 0.000 1.930 57 A HA -0.228 4.092 4.320 -0.000 0.000 0.217 57 A C 2.188 179.859 177.584 0.145 0.000 1.175 57 A CA 1.800 53.883 52.037 0.077 0.000 0.627 57 A CB -0.691 18.350 19.000 0.069 0.000 0.815 57 A HN 0.608 nan 8.150 nan 0.000 0.443 58 Y N 0.657 120.970 120.300 0.023 0.000 2.200 58 Y HA -0.149 4.401 4.550 -0.000 0.000 0.290 58 Y C 2.407 178.330 175.900 0.040 0.000 1.137 58 Y CA 1.676 59.799 58.100 0.039 0.000 1.163 58 Y CB -0.656 37.839 38.460 0.059 0.000 0.988 58 Y HN 0.367 nan 8.280 nan 0.000 0.518 59 R N -0.123 120.362 120.500 -0.025 0.000 2.091 59 R HA -0.260 4.080 4.340 -0.000 0.000 0.238 59 R C 2.301 178.557 176.300 -0.073 0.000 1.136 59 R CA 2.005 58.031 56.100 -0.123 0.000 0.959 59 R CB -0.290 29.961 30.300 -0.082 0.000 0.856 59 R HN 0.307 nan 8.270 nan 0.000 0.437 60 Q N 0.543 120.333 119.800 -0.016 0.000 2.119 60 Q HA -0.078 4.261 4.340 -0.000 0.000 0.201 60 Q C 1.917 177.925 176.000 0.013 0.000 0.972 60 Q CA 1.685 57.486 55.803 -0.003 0.000 0.847 60 Q CB 0.001 28.744 28.738 0.008 0.000 0.903 60 Q HN 0.334 nan 8.270 nan 0.000 0.433 61 R N -0.351 120.175 120.500 0.043 0.000 2.105 61 R HA -0.098 4.242 4.340 -0.000 0.000 0.239 61 R C 2.321 178.642 176.300 0.034 0.000 1.135 61 R CA 1.540 57.680 56.100 0.066 0.000 0.967 61 R CB -0.481 29.909 30.300 0.150 0.000 0.861 61 R HN 0.343 nan 8.270 nan 0.000 0.442 62 I N 0.935 121.485 120.570 -0.033 0.000 2.142 62 I HA -0.299 3.870 4.170 -0.000 0.000 0.240 62 I C 2.297 178.430 176.117 0.028 0.000 1.078 62 I CA 1.373 62.650 61.300 -0.038 0.000 1.343 62 I CB -0.298 37.614 38.000 -0.146 0.000 1.046 62 I HN 0.117 nan 8.210 nan 0.000 0.405 63 L N 0.274 121.506 121.223 0.015 0.000 2.083 63 L HA -0.247 4.093 4.340 -0.000 0.000 0.209 63 L C 2.124 179.010 176.870 0.026 0.000 1.083 63 L CA 1.179 56.040 54.840 0.034 0.000 0.752 63 L CB -0.801 41.261 42.059 0.005 0.000 0.899 63 L HN 0.269 nan 8.230 nan 0.000 0.433 64 D N 0.426 120.836 120.400 0.017 0.000 2.190 64 D HA -0.191 4.449 4.640 -0.000 0.000 0.200 64 D C 2.013 178.318 176.300 0.008 0.000 0.992 64 D CA 1.600 55.608 54.000 0.012 0.000 0.854 64 D CB 0.003 40.813 40.800 0.017 0.000 0.936 64 D HN 0.378 nan 8.370 nan 0.000 0.462 65 A N 0.112 122.941 122.820 0.016 0.000 2.275 65 A HA 0.157 4.477 4.320 -0.000 0.000 0.212 65 A C 0.863 178.440 177.584 -0.012 0.000 1.201 65 A CA -0.134 51.907 52.037 0.008 0.000 0.843 65 A CB 0.396 19.411 19.000 0.025 0.000 0.873 65 A HN 0.027 nan 8.150 nan 0.000 0.492 66 V N 2.676 122.591 119.914 0.001 0.000 2.427 66 V HA 0.186 4.306 4.120 -0.000 0.000 0.268 66 V C -2.181 173.847 176.094 -0.110 0.000 1.046 66 V CA -1.477 60.814 62.300 -0.015 0.000 0.970 66 V CB 0.614 32.498 31.823 0.102 0.000 1.001 66 V HN 0.265 nan 8.190 nan 0.000 0.476 67 P HA 0.093 nan 4.420 nan 0.000 0.266 67 P C -0.101 177.021 177.300 -0.297 0.000 1.193 67 P CA 0.038 62.915 63.100 -0.371 0.000 0.770 67 P CB 0.405 31.688 31.700 -0.695 0.000 0.836 68 A N 2.628 125.349 122.820 -0.165 0.000 2.546 68 A HA 0.395 4.714 4.320 -0.000 0.000 0.243 68 A C 1.556 179.105 177.584 -0.058 0.000 1.063 68 A CA 0.871 52.860 52.037 -0.081 0.000 0.757 68 A CB -1.273 17.697 19.000 -0.051 0.000 0.991 68 A HN 0.903 nan 8.150 nan 0.000 0.503 69 G N 1.525 110.337 108.800 0.021 0.000 2.213 69 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.226 69 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.226 69 G C 0.141 175.166 174.900 0.208 0.000 0.992 69 G CA 0.353 45.508 45.100 0.091 0.000 0.632 69 G HN 1.069 nan 8.290 nan 0.000 0.511 70 H N 1.081 120.160 119.070 0.015 0.000 2.620 70 H HA 0.382 4.937 4.556 -0.001 0.000 0.313 70 H C -0.823 174.541 175.328 0.061 0.000 1.075 70 H CA -0.342 55.725 56.048 0.033 0.000 1.397 70 H CB 1.446 31.225 29.762 0.029 0.000 1.446 70 H HN 0.103 nan 8.280 nan 0.000 0.493 71 D N 4.793 125.285 120.400 0.154 0.000 2.524 71 D HA 0.050 4.689 4.640 -0.000 0.000 0.222 71 D C -1.181 175.200 176.300 0.135 0.000 1.142 71 D CA -0.357 53.703 54.000 0.099 0.000 0.973 71 D CB -0.609 40.211 40.800 0.033 0.000 1.025 71 D HN 0.245 nan 8.370 nan 0.000 0.519 72 F N 1.752 121.706 119.950 0.007 0.000 2.507 72 F HA 0.494 5.021 4.527 -0.001 0.000 0.325 72 F C -0.821 174.955 175.800 -0.040 0.000 1.116 72 F CA -0.600 57.392 58.000 -0.014 0.000 0.930 72 F CB 1.939 40.955 39.000 0.026 0.000 1.146 72 F HN -0.117 nan 8.300 nan 0.000 0.447 73 T N 7.864 121.857 114.554 -0.935 0.000 2.791 73 T HA 0.373 4.722 4.350 -0.000 0.000 0.288 73 T C -2.848 171.198 174.700 -1.090 0.000 0.999 73 T CA -1.341 60.288 62.100 -0.785 0.000 0.952 73 T CB 1.349 69.968 68.868 -0.415 0.000 0.938 73 T HN 0.327 nan 8.240 nan 0.000 0.444 74 P HA 0.304 nan 4.420 nan 0.000 0.282 74 P C -0.843 176.279 177.300 -0.297 0.000 1.262 74 P CA -0.479 62.321 63.100 -0.500 0.000 0.773 74 P CB 0.701 32.264 31.700 -0.229 0.000 0.879 75 L N 4.388 125.472 121.223 -0.232 0.000 2.255 75 L HA 0.372 4.711 4.340 -0.000 0.000 0.289 75 L C 0.853 177.717 176.870 -0.011 0.000 1.046 75 L CA -0.656 54.114 54.840 -0.116 0.000 0.816 75 L CB 0.573 42.558 42.059 -0.124 0.000 1.197 75 L HN 0.188 nan 8.230 nan 0.000 0.427 76 M N 2.371 122.004 119.600 0.055 0.000 2.291 76 M HA 0.460 4.940 4.480 -0.000 0.000 0.324 76 M C 0.342 176.822 176.300 0.300 0.000 1.148 76 M CA -0.292 55.106 55.300 0.164 0.000 1.104 76 M CB 1.209 33.909 32.600 0.166 0.000 1.483 76 M HN 0.595 nan 8.290 nan 0.000 0.467 77 T N -2.019 112.735 114.554 0.334 0.000 2.906 77 T HA 0.521 4.871 4.350 -0.000 0.000 0.295 77 T C -0.714 174.081 174.700 0.158 0.000 1.075 77 T CA -0.883 61.366 62.100 0.249 0.000 1.005 77 T CB 1.901 70.848 68.868 0.131 0.000 1.136 77 T HN 0.772 nan 8.240 nan 0.000 0.498 78 C N 2.489 121.604 119.300 -0.309 0.000 2.350 78 C HA 0.579 5.038 4.460 -0.000 0.000 0.348 78 C C -0.201 174.741 174.990 -0.080 0.000 1.260 78 C CA -0.826 57.894 59.018 -0.498 0.000 1.966 78 C CB -0.842 26.186 27.740 -1.187 0.000 2.380 78 C HN 0.928 nan 8.230 nan 0.000 0.535 79 Y N 6.680 126.951 120.300 -0.048 0.000 2.486 79 Y HA 0.460 5.010 4.550 -0.001 0.000 0.348 79 Y C 0.140 176.053 175.900 0.021 0.000 1.000 79 Y CA -0.285 57.856 58.100 0.069 0.000 1.253 79 Y CB 0.285 38.823 38.460 0.129 0.000 1.140 79 Y HN 0.617 nan 8.280 nan 0.000 0.526 80 L N 6.550 127.769 121.223 -0.006 0.000 2.453 80 L HA 0.209 4.548 4.340 -0.000 0.000 0.272 80 L C 0.522 177.461 176.870 0.114 0.000 1.182 80 L CA 0.089 54.934 54.840 0.010 0.000 0.858 80 L CB 0.461 42.481 42.059 -0.065 0.000 1.120 80 L HN 0.704 nan 8.230 nan 0.000 0.474 81 T N -2.801 111.837 114.554 0.139 0.000 2.916 81 T HA 0.263 4.613 4.350 -0.000 0.000 0.292 81 T C 0.444 175.199 174.700 0.091 0.000 1.064 81 T CA -0.887 61.312 62.100 0.164 0.000 1.011 81 T CB 1.864 70.844 68.868 0.186 0.000 1.152 81 T HN 0.428 nan 8.240 nan 0.000 0.510 82 D N 1.113 121.566 120.400 0.088 0.000 2.190 82 D HA -0.091 4.549 4.640 -0.000 0.000 0.200 82 D C 2.021 178.350 176.300 0.047 0.000 0.992 82 D CA 2.036 56.071 54.000 0.058 0.000 0.854 82 D CB -0.186 40.649 40.800 0.057 0.000 0.936 82 D HN 0.711 nan 8.370 nan 0.000 0.462 83 S N -0.520 115.212 115.700 0.053 0.000 2.540 83 S HA 0.108 4.577 4.470 -0.000 0.000 0.218 83 S C 0.686 175.310 174.600 0.039 0.000 0.977 83 S CA -0.606 57.619 58.200 0.041 0.000 0.918 83 S CB -0.065 63.159 63.200 0.040 0.000 0.806 83 S HN 0.085 nan 8.310 nan 0.000 0.496 84 L N 3.697 124.947 121.223 0.045 0.000 2.601 84 L HA 0.214 4.553 4.340 -0.000 0.000 0.277 84 L C -0.020 176.870 176.870 0.033 0.000 1.219 84 L CA 0.438 55.303 54.840 0.042 0.000 0.915 84 L CB -0.002 42.080 42.059 0.038 0.000 1.160 84 L HN 0.140 nan 8.230 nan 0.000 0.494 85 D N 7.164 127.587 120.400 0.038 0.000 2.371 85 D HA 0.122 4.762 4.640 -0.000 0.000 0.256 85 D C -1.747 174.576 176.300 0.038 0.000 1.193 85 D CA -1.862 52.160 54.000 0.037 0.000 0.881 85 D CB 1.502 42.327 40.800 0.042 0.000 1.143 85 D HN 0.395 nan 8.370 nan 0.000 0.473 86 P HA -0.121 nan 4.420 nan 0.000 0.218 86 P C 0.818 178.143 177.300 0.042 0.000 1.148 86 P CA 0.800 63.913 63.100 0.022 0.000 0.822 86 P CB 0.302 32.007 31.700 0.009 0.000 0.784 87 N N -0.415 118.313 118.700 0.047 0.000 2.244 87 N HA -0.154 4.586 4.740 -0.000 0.000 0.183 87 N C 1.731 177.295 175.510 0.090 0.000 1.016 87 N CA 1.020 54.106 53.050 0.061 0.000 0.866 87 N CB -0.604 37.912 38.487 0.048 0.000 0.980 87 N HN 0.218 nan 8.380 nan 0.000 0.430 88 E N 1.265 121.524 120.200 0.099 0.000 2.047 88 E HA -0.060 4.289 4.350 -0.000 0.000 0.191 88 E C 1.893 178.635 176.600 0.236 0.000 0.987 88 E CA 0.543 57.032 56.400 0.147 0.000 0.799 88 E CB -0.392 29.389 29.700 0.135 0.000 0.752 88 E HN 0.154 nan 8.360 nan 0.000 0.449 89 L N 0.894 122.226 121.223 0.182 0.000 2.017 89 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 89 L C 2.300 179.329 176.870 0.265 0.000 1.073 89 L CA 2.378 57.331 54.840 0.188 0.000 0.745 89 L CB -0.758 41.315 42.059 0.023 0.000 0.894 89 L HN 0.374 nan 8.230 nan 0.000 0.432 90 E N -0.144 120.157 120.200 0.169 0.000 2.077 90 E HA -0.300 4.049 4.350 -0.000 0.000 0.193 90 E C 2.302 179.042 176.600 0.234 0.000 0.989 90 E CA 1.135 57.646 56.400 0.184 0.000 0.800 90 E CB -0.046 29.717 29.700 0.105 0.000 0.746 90 E HN 0.378 nan 8.360 nan 0.000 0.452 91 R N -0.230 120.377 120.500 0.178 0.000 2.083 91 R HA -0.132 4.208 4.340 -0.000 0.000 0.237 91 R C 2.384 178.756 176.300 0.120 0.000 1.137 91 R CA 1.798 57.975 56.100 0.128 0.000 0.951 91 R CB -0.630 29.725 30.300 0.091 0.000 0.851 91 R HN 0.259 nan 8.270 nan 0.000 0.434 92 G N -0.200 108.705 108.800 0.175 0.000 2.422 92 G HA2 -0.303 3.656 3.960 -0.000 0.000 0.218 92 G HA3 -0.303 3.656 3.960 -0.000 0.000 0.218 92 G C 1.244 176.233 174.900 0.149 0.000 1.146 92 G CA 0.610 45.714 45.100 0.006 0.000 0.769 92 G HN 0.393 nan 8.290 nan 0.000 0.547 93 F N 2.042 122.110 119.950 0.196 0.000 2.146 93 F HA -0.020 4.507 4.527 -0.000 0.000 0.298 93 F C 2.357 178.193 175.800 0.061 0.000 1.096 93 F CA 1.478 59.564 58.000 0.144 0.000 1.275 93 F CB -0.083 38.999 39.000 0.137 0.000 1.008 93 F HN 0.049 nan 8.300 nan 0.000 0.480 94 N N 0.576 119.356 118.700 0.134 0.000 2.309 94 N HA -0.132 4.608 4.740 -0.000 0.000 0.182 94 N C 1.333 176.803 175.510 -0.067 0.000 1.018 94 N CA 1.292 54.348 53.050 0.010 0.000 0.876 94 N CB -0.401 38.133 38.487 0.078 0.000 0.972 94 N HN 0.503 nan 8.380 nan 0.000 0.434 95 E N -0.426 119.738 120.200 -0.059 0.000 2.489 95 E HA 0.151 4.501 4.350 -0.000 0.000 0.193 95 E C 0.626 177.152 176.600 -0.123 0.000 1.057 95 E CA 0.070 56.419 56.400 -0.085 0.000 0.866 95 E CB 0.083 29.735 29.700 -0.081 0.000 0.916 95 E HN 0.333 nan 8.360 nan 0.000 0.500 96 G N 0.906 109.608 108.800 -0.162 0.000 2.153 96 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.252 96 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.252 96 G C 0.922 175.738 174.900 -0.139 0.000 0.994 96 G CA 0.506 45.504 45.100 -0.171 0.000 0.698 96 G HN 0.250 nan 8.290 nan 0.000 0.521 97 V N -0.814 119.000 119.914 -0.165 0.000 2.374 97 V HA 0.298 4.418 4.120 -0.000 0.000 0.241 97 V C 1.382 177.388 176.094 -0.147 0.000 1.034 97 V CA 1.246 63.403 62.300 -0.238 0.000 1.037 97 V CB -0.278 31.278 31.823 -0.445 0.000 0.682 97 V HN 0.316 nan 8.190 nan 0.000 0.463 98 F N 0.554 120.555 119.950 0.085 0.000 2.411 98 F HA 0.270 4.797 4.527 -0.001 0.000 0.355 98 F C 1.449 177.372 175.800 0.206 0.000 1.117 98 F CA -0.377 57.714 58.000 0.151 0.000 1.139 98 F CB 1.437 40.555 39.000 0.197 0.000 1.120 98 F HN -0.129 nan 8.300 nan 0.000 0.493 99 T N 2.193 116.977 114.554 0.384 0.000 3.009 99 T HA 0.273 4.623 4.350 -0.000 0.000 0.258 99 T C 0.560 175.526 174.700 0.444 0.000 1.063 99 T CA 0.783 63.098 62.100 0.359 0.000 1.139 99 T CB 0.168 69.189 68.868 0.256 0.000 0.890 99 T HN 0.656 nan 8.240 nan 0.000 0.471 100 A N -0.159 122.870 122.820 0.350 0.000 2.557 100 A HA 0.888 5.208 4.320 -0.000 0.000 0.292 100 A C -1.442 176.186 177.584 0.073 0.000 1.139 100 A CA -0.385 51.784 52.037 0.221 0.000 0.665 100 A CB 0.686 19.848 19.000 0.270 0.000 1.285 100 A HN 0.352 nan 8.150 nan 0.000 0.433 104 Y N 5.854 126.023 120.300 -0.218 0.000 2.353 104 Y HA 0.578 5.127 4.550 -0.000 0.000 0.340 104 Y C -1.967 173.858 175.900 -0.124 0.000 0.972 104 Y CA -2.081 55.901 58.100 -0.196 0.000 1.157 104 Y CB 1.351 39.631 38.460 -0.299 0.000 1.157 104 Y HN 0.452 nan 8.280 nan 0.000 0.495 105 P HA 0.012 nan 4.420 nan 0.000 0.267 105 P C -0.543 176.790 177.300 0.054 0.000 1.205 105 P CA -0.071 63.075 63.100 0.077 0.000 0.765 105 P CB 0.633 32.395 31.700 0.102 0.000 0.828 106 A N 4.230 127.085 122.820 0.057 0.000 2.566 106 A HA -0.005 4.315 4.320 -0.000 0.000 0.245 106 A C 0.980 178.569 177.584 0.008 0.000 1.056 106 A CA 0.273 52.333 52.037 0.039 0.000 0.757 106 A CB -0.952 18.071 19.000 0.040 0.000 0.979 106 A HN 0.751 nan 8.150 nan 0.000 0.508 107 N N -0.050 118.639 118.700 -0.019 0.000 2.800 107 N HA -0.258 4.482 4.740 -0.000 0.000 0.250 107 N C 0.885 176.370 175.510 -0.041 0.000 1.078 107 N CA 1.387 54.414 53.050 -0.039 0.000 0.804 107 N CB -1.538 36.927 38.487 -0.037 0.000 1.135 107 N HN 1.039 nan 8.380 nan 0.000 0.565 108 A N -0.869 121.917 122.820 -0.056 0.000 2.016 108 A HA 0.156 4.475 4.320 -0.000 0.000 0.217 108 A C 1.353 178.853 177.584 -0.140 0.000 1.162 108 A CA 2.202 54.189 52.037 -0.083 0.000 0.662 108 A CB 0.373 19.304 19.000 -0.115 0.000 0.812 108 A HN 0.475 nan 8.150 nan 0.000 0.450 109 T N -3.200 111.258 114.554 -0.161 0.000 2.630 109 T HA 0.388 4.738 4.350 -0.000 0.000 0.300 109 T C -1.329 173.301 174.700 -0.116 0.000 1.261 109 T CA -0.058 61.952 62.100 -0.152 0.000 1.060 109 T CB 0.362 69.073 68.868 -0.261 0.000 1.670 109 T HN 0.092 nan 8.240 nan 0.000 0.473 110 V N 3.653 123.513 119.914 -0.090 0.000 2.572 110 V HA 0.256 4.376 4.120 -0.000 0.000 0.291 110 V C 0.197 176.214 176.094 -0.127 0.000 1.039 110 V CA -0.015 62.246 62.300 -0.066 0.000 1.055 110 V CB 0.390 32.212 31.823 -0.002 0.000 0.969 110 V HN 0.961 nan 8.190 nan 0.000 0.482 111 N N 3.047 121.699 118.700 -0.080 0.000 2.714 111 N HA -0.167 4.573 4.740 -0.000 0.000 0.253 111 N C 0.890 176.358 175.510 -0.071 0.000 1.024 111 N CA 1.236 54.244 53.050 -0.070 0.000 0.726 111 N CB -0.888 37.569 38.487 -0.051 0.000 0.908 111 N HN 1.024 nan 8.380 nan 0.000 0.542 112 S N -3.117 112.534 115.700 -0.083 0.000 2.629 112 S HA 0.126 4.596 4.470 -0.000 0.000 0.236 112 S C 1.535 176.137 174.600 0.003 0.000 1.010 112 S CA 0.358 58.539 58.200 -0.032 0.000 0.981 112 S CB 0.285 63.413 63.200 -0.120 0.000 0.919 112 S HN 0.339 nan 8.310 nan 0.000 0.514 113 S N 1.401 117.040 115.700 -0.102 0.000 2.442 113 S HA -0.112 4.357 4.470 -0.000 0.000 0.236 113 S C 1.205 175.662 174.600 -0.239 0.000 1.007 113 S CA 0.743 58.817 58.200 -0.210 0.000 0.965 113 S CB -0.878 62.121 63.200 -0.334 0.000 0.773 113 S HN 0.741 nan 8.310 nan 0.000 0.504 114 H N 1.141 120.272 119.070 0.103 0.000 2.529 114 H HA 0.384 4.940 4.556 -0.000 0.000 0.277 114 H C 1.430 176.931 175.328 0.288 0.000 1.004 114 H CA 0.197 56.329 56.048 0.139 0.000 1.167 114 H CB -0.442 29.344 29.762 0.039 0.000 1.445 114 H HN 0.518 nan 8.280 nan 0.000 0.554 115 G N 0.731 109.726 108.800 0.325 0.000 2.570 115 G HA2 0.212 4.171 3.960 -0.000 0.000 0.276 115 G HA3 0.212 4.171 3.960 -0.000 0.000 0.276 115 G C -0.017 174.966 174.900 0.139 0.000 1.346 115 G CA -0.444 44.785 45.100 0.216 0.000 1.034 115 G HN 0.074 nan 8.290 nan 0.000 0.512 116 V N 0.200 120.160 119.914 0.078 0.000 2.555 116 V HA 0.208 4.328 4.120 -0.000 0.000 0.286 116 V C 1.680 177.813 176.094 0.065 0.000 1.044 116 V CA 0.647 62.986 62.300 0.064 0.000 1.026 116 V CB 1.097 32.942 31.823 0.037 0.000 0.981 116 V HN 1.019 nan 8.190 nan 0.000 0.480 117 T N -0.067 114.522 114.554 0.058 0.000 3.031 117 T HA 0.133 4.483 4.350 -0.000 0.000 0.254 117 T C 0.627 175.355 174.700 0.047 0.000 1.060 117 T CA 0.547 62.678 62.100 0.051 0.000 1.135 117 T CB 0.208 69.102 68.868 0.044 0.000 0.896 117 T HN 0.796 nan 8.240 nan 0.000 0.472 118 S N -0.607 115.116 115.700 0.038 0.000 2.550 118 S HA 0.562 5.032 4.470 -0.000 0.000 0.270 118 S C 0.596 175.207 174.600 0.017 0.000 1.145 118 S CA -0.581 57.635 58.200 0.026 0.000 0.852 118 S CB 1.722 64.931 63.200 0.015 0.000 1.119 118 S HN -0.107 nan 8.310 nan 0.000 0.465 119 V N 1.416 121.332 119.914 0.003 0.000 2.469 119 V HA -0.155 3.965 4.120 -0.000 0.000 0.251 119 V C 2.009 178.096 176.094 -0.012 0.000 1.064 119 V CA 2.260 64.554 62.300 -0.010 0.000 1.066 119 V CB -0.803 30.999 31.823 -0.036 0.000 0.667 119 V HN 0.911 nan 8.190 nan 0.000 0.461 120 D N 0.467 120.860 120.400 -0.012 0.000 2.144 120 D HA -0.139 4.501 4.640 -0.000 0.000 0.199 120 D C 2.203 178.502 176.300 -0.002 0.000 0.984 120 D CA 1.617 55.611 54.000 -0.009 0.000 0.834 120 D CB -0.164 40.631 40.800 -0.009 0.000 0.955 120 D HN 0.480 nan 8.370 nan 0.000 0.465 121 A N 0.916 123.739 122.820 0.006 0.000 2.015 121 A HA -0.079 4.241 4.320 -0.000 0.000 0.219 121 A C 2.030 179.620 177.584 0.010 0.000 1.163 121 A CA 0.758 52.802 52.037 0.011 0.000 0.646 121 A CB -0.532 18.481 19.000 0.021 0.000 0.806 121 A HN 0.426 nan 8.150 nan 0.000 0.448 122 I N -5.564 115.009 120.570 0.005 0.000 3.877 122 I HA 0.252 4.422 4.170 -0.000 0.000 0.332 122 I C 1.297 177.409 176.117 -0.009 0.000 1.525 122 I CA -0.235 61.066 61.300 0.001 0.000 1.146 122 I CB 0.314 38.314 38.000 0.000 0.000 1.137 122 I HN -0.090 nan 8.210 nan 0.000 0.424 123 M N 1.788 121.382 119.600 -0.010 0.000 2.117 123 M HA 0.005 4.484 4.480 -0.000 0.000 0.262 123 M C -0.362 175.928 176.300 -0.017 0.000 1.065 123 M CA 1.931 57.222 55.300 -0.016 0.000 1.114 123 M CB -2.028 30.563 32.600 -0.015 0.000 1.361 123 M HN 0.202 nan 8.290 nan 0.000 0.408 124 P HA -0.068 nan 4.420 nan 0.000 0.218 124 P C 1.903 179.192 177.300 -0.018 0.000 1.149 124 P CA 0.980 64.073 63.100 -0.012 0.000 0.817 124 P CB -0.098 31.599 31.700 -0.005 0.000 0.785 125 V N -0.448 119.455 119.914 -0.018 0.000 2.358 125 V HA -0.208 3.912 4.120 -0.000 0.000 0.246 125 V C 2.437 178.504 176.094 -0.045 0.000 1.047 125 V CA 1.600 63.884 62.300 -0.027 0.000 1.035 125 V CB -1.183 30.626 31.823 -0.023 0.000 0.658 125 V HN 0.062 nan 8.190 nan 0.000 0.452 126 L N -0.451 120.746 121.223 -0.042 0.000 2.056 126 L HA -0.170 4.170 4.340 -0.000 0.000 0.207 126 L C 2.540 179.377 176.870 -0.055 0.000 1.078 126 L CA 1.593 56.402 54.840 -0.051 0.000 0.749 126 L CB -0.652 41.383 42.059 -0.041 0.000 0.901 126 L HN 0.370 nan 8.230 nan 0.000 0.433 127 E N -0.139 120.035 120.200 -0.043 0.000 2.110 127 E HA -0.258 4.092 4.350 -0.000 0.000 0.193 127 E C 2.220 178.789 176.600 -0.051 0.000 0.988 127 E CA 0.926 57.301 56.400 -0.042 0.000 0.804 127 E CB 0.006 29.688 29.700 -0.030 0.000 0.745 127 E HN 0.216 nan 8.360 nan 0.000 0.458 128 R N 0.869 121.338 120.500 -0.052 0.000 2.066 128 R HA -0.055 4.285 4.340 -0.000 0.000 0.232 128 R C 2.084 178.321 176.300 -0.105 0.000 1.131 128 R CA 1.451 57.515 56.100 -0.060 0.000 0.955 128 R CB -0.214 30.060 30.300 -0.043 0.000 0.851 128 R HN 0.117 nan 8.270 nan 0.000 0.432 129 M N 0.079 119.604 119.600 -0.125 0.000 2.108 129 M HA -0.174 4.306 4.480 -0.000 0.000 0.261 129 M C 2.244 178.437 176.300 -0.178 0.000 1.066 129 M CA 2.122 57.307 55.300 -0.190 0.000 1.107 129 M CB -0.383 32.120 32.600 -0.161 0.000 1.356 129 M HN 0.312 nan 8.290 nan 0.000 0.406 130 E N 0.507 120.636 120.200 -0.118 0.000 2.072 130 E HA -0.219 4.130 4.350 -0.000 0.000 0.191 130 E C 2.071 178.615 176.600 -0.093 0.000 0.985 130 E CA 1.022 57.364 56.400 -0.097 0.000 0.801 130 E CB 0.159 29.819 29.700 -0.067 0.000 0.750 130 E HN 0.135 nan 8.360 nan 0.000 0.452 131 K N 1.118 121.469 120.400 -0.082 0.000 2.032 131 K HA -0.157 4.163 4.320 -0.000 0.000 0.209 131 K C 2.207 178.764 176.600 -0.072 0.000 1.048 131 K CA 1.617 57.866 56.287 -0.063 0.000 0.927 131 K CB -0.507 31.964 32.500 -0.047 0.000 0.712 131 K HN 0.478 nan 8.250 nan 0.000 0.441 132 I N -3.505 116.993 120.570 -0.120 0.000 3.578 132 I HA 0.204 4.374 4.170 -0.000 0.000 0.295 132 I C 0.846 176.862 176.117 -0.168 0.000 1.280 132 I CA 0.781 62.006 61.300 -0.125 0.000 1.347 132 I CB -0.109 37.784 38.000 -0.178 0.000 1.051 132 I HN 0.178 nan 8.210 nan 0.000 0.460 133 G N 2.473 111.155 108.800 -0.197 0.000 2.149 133 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.235 133 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.235 133 G C 0.054 174.804 174.900 -0.250 0.000 1.018 133 G CA 0.352 45.356 45.100 -0.161 0.000 0.728 133 G HN 0.561 nan 8.290 nan 0.000 0.508 134 M N 1.288 120.606 119.600 -0.469 0.000 2.120 134 M HA 0.491 4.971 4.480 -0.000 0.000 0.354 134 M C -2.090 174.081 176.300 -0.216 0.000 1.287 134 M CA -2.123 52.889 55.300 -0.480 0.000 1.103 134 M CB 1.086 33.252 32.600 -0.722 0.000 1.623 134 M HN -0.030 nan 8.290 nan 0.000 0.471 135 P HA 0.116 nan 4.420 nan 0.000 0.271 135 P C -1.298 175.972 177.300 -0.049 0.000 1.216 135 P CA -0.378 62.658 63.100 -0.105 0.000 0.776 135 P CB 0.511 32.097 31.700 -0.190 0.000 0.881 136 L N 4.321 125.524 121.223 -0.034 0.000 2.272 136 L HA 0.352 4.692 4.340 -0.000 0.000 0.289 136 L C -0.958 175.902 176.870 -0.017 0.000 1.032 136 L CA -0.184 54.634 54.840 -0.036 0.000 0.810 136 L CB 0.122 42.155 42.059 -0.042 0.000 1.205 136 L HN 0.184 nan 8.230 nan 0.000 0.422 137 L N 6.114 127.314 121.223 -0.039 0.000 2.295 137 L HA 0.626 4.966 4.340 -0.000 0.000 0.285 137 L C -0.744 176.045 176.870 -0.134 0.000 1.035 137 L CA -0.918 53.891 54.840 -0.053 0.000 0.806 137 L CB 1.617 43.651 42.059 -0.042 0.000 1.214 137 L HN 0.290 nan 8.230 nan 0.000 0.426 138 V N 1.501 121.339 119.914 -0.127 0.000 2.444 138 V HA 0.182 4.302 4.120 -0.000 0.000 0.294 138 V C -0.397 175.590 176.094 -0.178 0.000 1.022 138 V CA -0.638 61.559 62.300 -0.171 0.000 0.850 138 V CB 1.529 33.244 31.823 -0.180 0.000 0.992 138 V HN 0.692 nan 8.190 nan 0.000 0.426 139 H N 3.548 122.449 119.070 -0.282 0.000 3.067 139 H HA 0.461 5.017 4.556 -0.000 0.000 0.265 139 H C 0.817 175.917 175.328 -0.381 0.000 1.234 139 H CA -0.034 55.934 56.048 -0.133 0.000 1.452 139 H CB 0.661 30.427 29.762 0.007 0.000 1.527 139 H HN 0.808 nan 8.280 nan 0.000 0.486 140 G N 5.226 113.733 108.800 -0.487 0.000 3.064 140 G HA2 0.161 4.121 3.960 -0.000 0.000 0.286 140 G HA3 0.161 4.121 3.960 -0.000 0.000 0.286 140 G C -0.630 173.776 174.900 -0.823 0.000 0.834 140 G CA -0.462 43.831 45.100 -1.344 0.000 1.856 140 G HN 0.708 nan 8.290 nan 0.000 0.559 141 E N 0.433 120.293 120.200 -0.566 0.000 2.314 141 E HA 0.338 4.688 4.350 -0.000 0.000 0.272 141 E C -0.055 176.656 176.600 0.185 0.000 0.884 141 E CA -0.951 55.434 56.400 -0.026 0.000 0.753 141 E CB 2.903 32.672 29.700 0.116 0.000 1.213 141 E HN 0.273 nan 8.360 nan 0.000 0.432 142 V N -0.164 119.925 119.914 0.292 0.000 3.264 142 V HA 0.420 4.540 4.120 -0.000 0.000 0.304 142 V C 0.693 176.880 176.094 0.154 0.000 1.086 142 V CA 0.454 62.901 62.300 0.246 0.000 1.090 142 V CB 1.203 33.146 31.823 0.200 0.000 1.112 142 V HN 0.991 nan 8.190 nan 0.000 0.472 143 T N -2.730 111.906 114.554 0.137 0.000 3.087 143 T HA 0.182 4.532 4.350 -0.000 0.000 0.283 143 T C 0.602 175.353 174.700 0.085 0.000 0.956 143 T CA 0.101 62.255 62.100 0.090 0.000 0.894 143 T CB -0.681 68.222 68.868 0.058 0.000 1.160 143 T HN 0.958 nan 8.240 nan 0.000 0.532 144 H N 1.699 120.794 119.070 0.041 0.000 3.001 144 H HA 0.401 4.957 4.556 -0.001 0.000 0.334 144 H C 1.580 176.924 175.328 0.026 0.000 1.034 144 H CA 0.748 56.814 56.048 0.030 0.000 1.420 144 H CB 1.357 31.136 29.762 0.028 0.000 1.405 144 H HN 0.313 nan 8.280 nan 0.000 0.593 145 A N 4.396 127.107 122.820 -0.182 0.000 2.024 145 A HA -0.173 4.147 4.320 -0.000 0.000 0.220 145 A C 1.710 179.361 177.584 0.113 0.000 1.164 145 A CA 1.663 53.678 52.037 -0.038 0.000 0.643 145 A CB -0.001 18.927 19.000 -0.120 0.000 0.806 145 A HN 0.734 nan 8.150 nan 0.000 0.451 146 D N -0.662 119.927 120.400 0.316 0.000 2.349 146 D HA 0.151 4.791 4.640 -0.000 0.000 0.215 146 D C 0.229 176.616 176.300 0.144 0.000 1.016 146 D CA 0.224 54.353 54.000 0.216 0.000 0.870 146 D CB 0.003 40.935 40.800 0.219 0.000 0.917 146 D HN 0.453 nan 8.370 nan 0.000 0.524 147 I N 1.366 122.030 120.570 0.155 0.000 2.352 147 I HA 0.026 4.196 4.170 -0.000 0.000 0.290 147 I C 0.514 176.687 176.117 0.093 0.000 1.036 147 I CA -0.674 60.688 61.300 0.104 0.000 1.336 147 I CB 0.876 38.938 38.000 0.103 0.000 1.407 147 I HN -0.240 nan 8.210 nan 0.000 0.497 148 D N 5.066 125.523 120.400 0.095 0.000 2.525 148 D HA -0.089 4.551 4.640 -0.000 0.000 0.235 148 D C 1.276 177.633 176.300 0.095 0.000 1.137 148 D CA 0.369 54.439 54.000 0.116 0.000 0.868 148 D CB 0.890 41.782 40.800 0.154 0.000 1.180 148 D HN 0.530 nan 8.370 nan 0.000 0.465 149 I N 3.253 123.846 120.570 0.038 0.000 2.335 149 I HA -0.274 3.895 4.170 -0.000 0.000 0.251 149 I C 1.146 177.155 176.117 -0.180 0.000 1.129 149 I CA 1.231 62.465 61.300 -0.111 0.000 1.402 149 I CB -0.044 37.808 38.000 -0.247 0.000 1.069 149 I HN 0.523 nan 8.210 nan 0.000 0.424 150 F N 0.639 120.610 119.950 0.035 0.000 2.502 150 F HA -0.124 4.402 4.527 -0.001 0.000 0.298 150 F C 1.694 177.490 175.800 -0.007 0.000 1.111 150 F CA 0.701 58.709 58.000 0.014 0.000 1.445 150 F CB -0.247 38.770 39.000 0.028 0.000 1.081 150 F HN 0.134 nan 8.300 nan 0.000 0.558 151 D N -0.762 119.728 120.400 0.150 0.000 2.349 151 D HA 0.063 4.703 4.640 -0.000 0.000 0.214 151 D C 1.998 178.341 176.300 0.072 0.000 1.063 151 D CA 0.239 54.299 54.000 0.099 0.000 0.847 151 D CB -0.088 40.772 40.800 0.100 0.000 0.933 151 D HN 0.227 nan 8.370 nan 0.000 0.513 152 R N 0.510 121.044 120.500 0.056 0.000 2.115 152 R HA -0.043 4.297 4.340 -0.000 0.000 0.226 152 R C 1.980 178.341 176.300 0.102 0.000 1.100 152 R CA 0.757 56.903 56.100 0.076 0.000 0.980 152 R CB 0.130 30.465 30.300 0.058 0.000 0.875 152 R HN 0.236 nan 8.270 nan 0.000 0.445 153 E N 0.936 121.169 120.200 0.054 0.000 2.028 153 E HA -0.165 4.185 4.350 -0.000 0.000 0.191 153 E C 1.972 178.660 176.600 0.147 0.000 0.988 153 E CA 1.156 57.605 56.400 0.082 0.000 0.799 153 E CB -0.052 29.630 29.700 -0.031 0.000 0.755 153 E HN 0.306 nan 8.360 nan 0.000 0.447 154 A N 1.478 124.341 122.820 0.071 0.000 1.908 154 A HA -0.199 4.121 4.320 -0.000 0.000 0.218 154 A C 2.208 179.837 177.584 0.074 0.000 1.181 154 A CA 1.477 53.553 52.037 0.065 0.000 0.627 154 A CB -0.542 18.483 19.000 0.043 0.000 0.818 154 A HN 0.155 nan 8.150 nan 0.000 0.445 155 R N -1.790 118.761 120.500 0.086 0.000 2.120 155 R HA -0.093 4.247 4.340 -0.000 0.000 0.234 155 R C 1.903 178.243 176.300 0.067 0.000 1.123 155 R CA 1.295 57.434 56.100 0.064 0.000 0.975 155 R CB -0.969 29.373 30.300 0.071 0.000 0.866 155 R HN 0.655 nan 8.270 nan 0.000 0.446 156 F N 1.544 121.485 119.950 -0.017 0.000 2.171 156 F HA -0.160 4.367 4.527 -0.001 0.000 0.300 156 F C 2.112 177.837 175.800 -0.124 0.000 1.090 156 F CA 1.206 59.177 58.000 -0.049 0.000 1.293 156 F CB -0.166 38.821 39.000 -0.022 0.000 1.013 156 F HN -0.137 nan 8.300 nan 0.000 0.486 157 I N 0.810 121.380 120.570 -0.001 0.000 2.099 157 I HA -0.340 3.830 4.170 -0.000 0.000 0.239 157 I C 2.560 178.492 176.117 -0.308 0.000 1.066 157 I CA 2.076 63.227 61.300 -0.250 0.000 1.324 157 I CB -0.867 36.980 38.000 -0.255 0.000 1.037 157 I HN 0.283 nan 8.210 nan 0.000 0.401 158 E N 1.125 121.217 120.200 -0.179 0.000 2.051 158 E HA -0.228 4.122 4.350 -0.000 0.000 0.192 158 E C 2.087 178.590 176.600 -0.162 0.000 0.991 158 E CA 1.888 58.210 56.400 -0.131 0.000 0.799 158 E CB -0.401 29.258 29.700 -0.067 0.000 0.748 158 E HN 0.539 nan 8.360 nan 0.000 0.449 159 S N -0.397 115.183 115.700 -0.200 0.000 2.486 159 S HA 0.098 4.568 4.470 -0.000 0.000 0.220 159 S C 1.723 176.142 174.600 -0.302 0.000 1.011 159 S CA 0.397 58.479 58.200 -0.196 0.000 0.921 159 S CB 0.725 63.844 63.200 -0.135 0.000 0.785 159 S HN 0.197 nan 8.310 nan 0.000 0.517 160 V N 0.274 119.864 119.914 -0.541 0.000 3.161 160 V HA 0.274 4.394 4.120 -0.000 0.000 0.221 160 V C 2.114 177.837 176.094 -0.618 0.000 1.296 160 V CA 0.725 62.608 62.300 -0.696 0.000 1.306 160 V CB -0.338 30.723 31.823 -1.270 0.000 1.171 160 V HN 0.386 nan 8.190 nan 0.000 0.513 161 M N 1.254 120.388 119.600 -0.777 0.000 2.065 161 M HA -0.166 4.314 4.480 -0.000 0.000 0.259 161 M C 1.950 178.144 176.300 -0.178 0.000 1.069 161 M CA 2.416 57.476 55.300 -0.400 0.000 1.110 161 M CB -0.436 31.933 32.600 -0.385 0.000 1.328 161 M HN 0.390 nan 8.290 nan 0.000 0.405 162 E N -0.482 119.617 120.200 -0.169 0.000 2.047 162 E HA -0.081 4.269 4.350 -0.000 0.000 0.191 162 E C -0.754 175.831 176.600 -0.024 0.000 0.987 162 E CA 1.618 58.020 56.400 0.003 0.000 0.799 162 E CB -1.479 28.235 29.700 0.024 0.000 0.752 162 E HN 0.326 nan 8.360 nan 0.000 0.449 163 P HA -0.154 nan 4.420 nan 0.000 0.216 163 P C 1.567 178.829 177.300 -0.062 0.000 1.153 163 P CA 1.091 64.149 63.100 -0.070 0.000 0.858 163 P CB -0.158 31.483 31.700 -0.098 0.000 0.789 164 L N -0.085 121.084 121.223 -0.089 0.000 1.989 164 L HA -0.161 4.179 4.340 -0.000 0.000 0.211 164 L C 2.283 179.134 176.870 -0.031 0.000 1.071 164 L CA 1.995 56.795 54.840 -0.067 0.000 0.749 164 L CB -0.936 41.072 42.059 -0.086 0.000 0.890 164 L HN -0.186 nan 8.230 nan 0.000 0.431 165 R N -0.986 119.509 120.500 -0.009 0.000 2.115 165 R HA -0.085 4.255 4.340 -0.000 0.000 0.230 165 R C 2.161 178.467 176.300 0.010 0.000 1.111 165 R CA 1.048 57.159 56.100 0.017 0.000 0.976 165 R CB -0.340 29.998 30.300 0.064 0.000 0.870 165 R HN 0.548 nan 8.270 nan 0.000 0.445 166 Q N 0.240 120.044 119.800 0.007 0.000 2.167 166 Q HA -0.112 4.228 4.340 -0.000 0.000 0.202 166 Q C 1.971 177.965 176.000 -0.009 0.000 0.970 166 Q CA 1.076 56.879 55.803 0.001 0.000 0.855 166 Q CB -0.114 28.624 28.738 0.000 0.000 0.911 166 Q HN 0.308 nan 8.270 nan 0.000 0.438 167 R N 0.046 120.536 120.500 -0.016 0.000 2.075 167 R HA 0.065 4.405 4.340 -0.000 0.000 0.226 167 R C 0.390 176.679 176.300 -0.019 0.000 1.114 167 R CA 0.486 56.574 56.100 -0.020 0.000 0.972 167 R CB 0.289 30.574 30.300 -0.026 0.000 0.869 167 R HN 0.108 nan 8.270 nan 0.000 0.437 168 L N 1.794 123.005 121.223 -0.020 0.000 2.435 168 L HA 0.231 4.570 4.340 -0.000 0.000 0.253 168 L C 0.979 177.839 176.870 -0.018 0.000 1.087 168 L CA -0.421 54.405 54.840 -0.022 0.000 0.950 168 L CB 1.633 43.675 42.059 -0.028 0.000 1.304 168 L HN 0.218 nan 8.230 nan 0.000 0.453 169 T N -2.810 111.735 114.554 -0.016 0.000 3.007 169 T HA -0.078 4.272 4.350 -0.000 0.000 0.270 169 T C 1.497 176.187 174.700 -0.016 0.000 1.107 169 T CA 0.964 63.057 62.100 -0.011 0.000 1.118 169 T CB 0.241 69.103 68.868 -0.011 0.000 0.889 169 T HN 0.491 nan 8.240 nan 0.000 0.506 170 A N 0.219 123.023 122.820 -0.026 0.000 2.308 170 A HA 0.543 4.863 4.320 -0.000 0.000 0.217 170 A C 0.770 178.325 177.584 -0.048 0.000 1.216 170 A CA -0.462 51.553 52.037 -0.037 0.000 0.864 170 A CB -0.277 18.699 19.000 -0.041 0.000 0.902 170 A HN 0.478 nan 8.150 nan 0.000 0.499 171 L N 1.072 122.272 121.223 -0.039 0.000 2.410 171 L HA 0.217 4.557 4.340 -0.000 0.000 0.273 171 L C -0.045 176.811 176.870 -0.024 0.000 1.152 171 L CA 0.330 55.144 54.840 -0.045 0.000 0.855 171 L CB 0.363 42.401 42.059 -0.035 0.000 1.129 171 L HN 0.155 nan 8.230 nan 0.000 0.463 172 K N 4.338 124.710 120.400 -0.048 0.000 2.227 172 K HA 0.549 4.869 4.320 -0.000 0.000 0.280 172 K C -1.202 175.463 176.600 0.109 0.000 1.041 172 K CA -0.592 55.700 56.287 0.007 0.000 0.905 172 K CB 1.482 33.850 32.500 -0.220 0.000 1.068 172 K HN 0.406 nan 8.250 nan 0.000 0.470 173 V N 3.416 123.472 119.914 0.237 0.000 2.531 173 V HA 0.246 4.365 4.120 -0.000 0.000 0.301 173 V C -0.521 175.636 176.094 0.105 0.000 1.034 173 V CA -1.035 61.346 62.300 0.136 0.000 0.865 173 V CB 1.955 33.821 31.823 0.072 0.000 0.995 173 V HN 0.442 nan 8.190 nan 0.000 0.424 174 V N 4.925 124.865 119.914 0.044 0.000 2.350 174 V HA 0.360 4.480 4.120 -0.000 0.000 0.276 174 V C -0.214 175.902 176.094 0.037 0.000 1.028 174 V CA -0.353 61.919 62.300 -0.047 0.000 0.860 174 V CB 1.333 33.162 31.823 0.011 0.000 0.990 174 V HN 0.787 nan 8.190 nan 0.000 0.453 175 F N 4.871 124.755 119.950 -0.112 0.000 2.439 175 F HA 0.268 4.794 4.527 -0.001 0.000 0.356 175 F C 1.033 176.745 175.800 -0.148 0.000 1.161 175 F CA -0.644 57.305 58.000 -0.086 0.000 1.151 175 F CB 0.337 39.324 39.000 -0.021 0.000 1.222 175 F HN 0.548 nan 8.300 nan 0.000 0.558 176 E N 4.016 124.299 120.200 0.138 0.000 2.392 176 E HA -0.040 4.310 4.350 -0.000 0.000 0.259 176 E C 0.174 176.652 176.600 -0.204 0.000 1.108 176 E CA -0.170 56.158 56.400 -0.121 0.000 0.916 176 E CB 0.219 29.753 29.700 -0.276 0.000 0.989 176 E HN 0.701 nan 8.360 nan 0.000 0.432 177 H N -1.125 117.903 119.070 -0.069 0.000 2.133 177 H HA -0.217 4.339 4.556 -0.000 0.000 0.319 177 H C 0.107 175.227 175.328 -0.346 0.000 0.911 177 H CA 0.406 56.336 56.048 -0.198 0.000 1.058 177 H CB -2.572 27.052 29.762 -0.229 0.000 1.594 177 H HN 0.431 nan 8.280 nan 0.000 0.331 178 I N -1.820 118.620 120.570 -0.217 0.000 2.696 178 I HA 0.364 4.533 4.170 -0.000 0.000 0.284 178 I C 1.048 176.927 176.117 -0.396 0.000 1.129 178 I CA 0.200 61.240 61.300 -0.434 0.000 1.410 178 I CB 1.407 39.051 38.000 -0.594 0.000 1.399 178 I HN 0.515 nan 8.210 nan 0.000 0.579 179 T N -0.491 113.818 114.554 -0.408 0.000 3.087 179 T HA 0.200 4.550 4.350 -0.000 0.000 0.283 179 T C 0.472 175.056 174.700 -0.194 0.000 0.956 179 T CA 0.339 62.227 62.100 -0.353 0.000 0.894 179 T CB -0.331 68.257 68.868 -0.467 0.000 1.160 179 T HN 0.909 nan 8.240 nan 0.000 0.532 180 T N -1.060 113.367 114.554 -0.210 0.000 2.907 180 T HA 0.521 4.871 4.350 -0.000 0.000 0.292 180 T C 0.790 175.517 174.700 0.044 0.000 1.043 180 T CA -0.858 61.148 62.100 -0.157 0.000 1.003 180 T CB 2.863 71.560 68.868 -0.286 0.000 1.084 180 T HN 0.012 nan 8.240 nan 0.000 0.483 181 K N 1.043 121.639 120.400 0.328 0.000 2.074 181 K HA -0.248 4.071 4.320 -0.000 0.000 0.209 181 K C 1.169 177.820 176.600 0.085 0.000 1.048 181 K CA 2.503 58.886 56.287 0.159 0.000 0.926 181 K CB -0.495 32.084 32.500 0.131 0.000 0.713 181 K HN 0.742 nan 8.250 nan 0.000 0.444 182 D N 0.013 120.478 120.400 0.109 0.000 2.116 182 D HA -0.208 4.432 4.640 -0.000 0.000 0.193 182 D C 1.789 178.125 176.300 0.060 0.000 0.998 182 D CA 1.846 55.890 54.000 0.073 0.000 0.836 182 D CB -0.114 40.721 40.800 0.059 0.000 0.951 182 D HN 0.406 nan 8.370 nan 0.000 0.449 183 A N 0.580 123.379 122.820 -0.034 0.000 1.929 183 A HA 0.168 4.488 4.320 -0.000 0.000 0.216 183 A C 2.240 179.774 177.584 -0.083 0.000 1.176 183 A CA 1.543 53.511 52.037 -0.116 0.000 0.628 183 A CB -0.830 17.826 19.000 -0.573 0.000 0.816 183 A HN 0.224 nan 8.150 nan 0.000 0.444 184 A N 0.424 123.178 122.820 -0.110 0.000 1.883 184 A HA -0.224 4.095 4.320 -0.000 0.000 0.217 184 A C 1.770 179.280 177.584 -0.122 0.000 1.186 184 A CA 2.019 53.979 52.037 -0.128 0.000 0.624 184 A CB -0.628 18.310 19.000 -0.104 0.000 0.822 184 A HN 0.452 nan 8.150 nan 0.000 0.444 185 D N -1.854 118.519 120.400 -0.046 0.000 2.117 185 D HA -0.138 4.501 4.640 -0.000 0.000 0.198 185 D C 1.700 177.999 176.300 -0.003 0.000 0.982 185 D CA 1.456 55.433 54.000 -0.038 0.000 0.828 185 D CB -0.501 40.307 40.800 0.012 0.000 0.967 185 D HN 0.580 nan 8.370 nan 0.000 0.464 186 Y N 1.570 121.849 120.300 -0.034 0.000 2.165 186 Y HA -0.237 4.313 4.550 -0.000 0.000 0.286 186 Y C 2.215 178.122 175.900 0.012 0.000 1.155 186 Y CA 1.199 59.312 58.100 0.022 0.000 1.164 186 Y CB -0.306 38.220 38.460 0.110 0.000 0.978 186 Y HN -0.200 nan 8.280 nan 0.000 0.513 187 V N 0.614 120.533 119.914 0.009 0.000 2.323 187 V HA -0.254 3.865 4.120 -0.000 0.000 0.244 187 V C 2.512 178.465 176.094 -0.235 0.000 1.041 187 V CA 2.105 64.364 62.300 -0.068 0.000 1.025 187 V CB -0.720 31.090 31.823 -0.022 0.000 0.656 187 V HN 0.318 nan 8.190 nan 0.000 0.451 188 R N 0.250 120.469 120.500 -0.468 0.000 2.103 188 R HA -0.206 4.133 4.340 -0.000 0.000 0.242 188 R C 1.476 177.629 176.300 -0.245 0.000 1.142 188 R CA 2.067 57.756 56.100 -0.684 0.000 0.960 188 R CB -0.227 29.762 30.300 -0.519 0.000 0.858 188 R HN 0.477 nan 8.270 nan 0.000 0.439 189 D N -0.440 119.856 120.400 -0.174 0.000 2.339 189 D HA 0.099 4.739 4.640 -0.000 0.000 0.217 189 D C 0.494 176.723 176.300 -0.119 0.000 1.050 189 D CA 0.396 54.331 54.000 -0.108 0.000 0.856 189 D CB 0.418 41.160 40.800 -0.097 0.000 0.922 189 D HN 0.343 nan 8.370 nan 0.000 0.518 190 G N 0.550 109.269 108.800 -0.135 0.000 2.563 190 G HA2 0.285 4.245 3.960 -0.000 0.000 0.283 190 G HA3 0.285 4.245 3.960 -0.000 0.000 0.283 190 G C 0.442 175.335 174.900 -0.011 0.000 1.309 190 G CA -0.491 44.525 45.100 -0.140 0.000 1.022 190 G HN 0.182 nan 8.290 nan 0.000 0.501 191 N N -1.970 116.728 118.700 -0.004 0.000 2.538 191 N HA 0.130 4.870 4.740 -0.000 0.000 0.292 191 N C 0.956 176.512 175.510 0.076 0.000 1.262 191 N CA -0.243 52.826 53.050 0.032 0.000 0.976 191 N CB 0.577 39.072 38.487 0.014 0.000 1.161 191 N HN 0.670 nan 8.380 nan 0.000 0.598 192 E N -1.176 119.065 120.200 0.068 0.000 2.516 192 E HA -0.063 4.286 4.350 -0.000 0.000 0.199 192 E C 0.424 177.131 176.600 0.179 0.000 1.069 192 E CA 0.514 56.973 56.400 0.099 0.000 0.876 192 E CB -0.217 29.507 29.700 0.040 0.000 0.843 192 E HN 0.476 nan 8.360 nan 0.000 0.530 193 R N 0.409 121.002 120.500 0.155 0.000 2.388 193 R HA 0.282 4.621 4.340 -0.000 0.000 0.247 193 R C -0.476 176.026 176.300 0.337 0.000 0.931 193 R CA -0.209 56.010 56.100 0.200 0.000 1.082 193 R CB 0.373 30.709 30.300 0.059 0.000 1.135 193 R HN 0.095 nan 8.270 nan 0.000 0.525 194 L N -0.046 121.340 121.223 0.272 0.000 2.385 194 L HA 0.750 5.090 4.340 -0.000 0.000 0.273 194 L C -1.232 175.603 176.870 -0.060 0.000 0.990 194 L CA -0.554 54.359 54.840 0.122 0.000 0.821 194 L CB 1.818 43.920 42.059 0.072 0.000 1.279 194 L HN 0.018 nan 8.230 nan 0.000 0.412 195 A N 3.434 126.052 122.820 -0.337 0.000 2.552 195 A HA 1.054 5.374 4.320 -0.000 0.000 0.288 195 A C -1.525 175.848 177.584 -0.351 0.000 1.193 195 A CA -0.122 51.611 52.037 -0.507 0.000 0.713 195 A CB 1.564 19.839 19.000 -1.209 0.000 1.305 195 A HN 1.354 nan 8.150 nan 0.000 0.424 196 A N -0.462 122.073 122.820 -0.475 0.000 2.587 196 A HA 0.877 5.196 4.320 -0.000 0.000 0.293 196 A C -0.248 176.962 177.584 -0.624 0.000 1.087 196 A CA 0.150 51.963 52.037 -0.373 0.000 0.692 196 A CB 1.102 19.990 19.000 -0.186 0.000 1.291 196 A HN 2.031 nan 8.150 nan 0.000 0.407 197 T N -0.901 113.445 114.554 -0.347 0.000 2.925 197 T HA 0.816 5.166 4.350 -0.000 0.000 0.285 197 T C -0.400 174.291 174.700 -0.016 0.000 1.021 197 T CA -0.520 61.462 62.100 -0.196 0.000 1.042 197 T CB 0.892 69.764 68.868 0.006 0.000 1.037 197 T HN 0.561 nan 8.240 nan 0.000 0.481 198 I N 2.003 122.668 120.570 0.158 0.000 2.619 198 I HA 0.358 4.528 4.170 -0.000 0.000 0.292 198 I C 0.686 177.062 176.117 0.432 0.000 1.100 198 I CA -1.080 60.371 61.300 0.251 0.000 1.043 198 I CB 2.657 40.822 38.000 0.275 0.000 1.239 198 I HN 0.957 nan 8.210 nan 0.000 0.420 199 T N 1.859 116.618 114.554 0.342 0.000 2.828 199 T HA 0.303 4.653 4.350 -0.000 0.000 0.290 199 T C -1.677 173.117 174.700 0.157 0.000 1.019 199 T CA -1.406 60.864 62.100 0.284 0.000 1.031 199 T CB 1.284 70.255 68.868 0.173 0.000 1.001 199 T HN 0.398 nan 8.240 nan 0.000 0.531 200 P HA -0.157 nan 4.420 nan 0.000 0.217 200 P C 1.738 178.905 177.300 -0.222 0.000 1.151 200 P CA 1.158 63.973 63.100 -0.474 0.000 0.828 200 P CB -0.014 31.296 31.700 -0.650 0.000 0.788 201 Q N 0.394 120.023 119.800 -0.285 0.000 2.170 201 Q HA -0.200 4.140 4.340 -0.000 0.000 0.203 201 Q C 1.573 177.520 176.000 -0.087 0.000 0.976 201 Q CA 1.754 57.494 55.803 -0.105 0.000 0.858 201 Q CB -1.629 26.997 28.738 -0.186 0.000 0.907 201 Q HN 0.412 nan 8.270 nan 0.000 0.433 202 H N 0.173 119.256 119.070 0.022 0.000 2.529 202 H HA 0.187 4.743 4.556 -0.001 0.000 0.277 202 H C 1.876 177.220 175.328 0.027 0.000 0.999 202 H CA 0.740 56.815 56.048 0.045 0.000 1.256 202 H CB 0.281 30.054 29.762 0.019 0.000 1.402 202 H HN 0.122 nan 8.280 nan 0.000 0.566 203 L N -0.782 120.486 121.223 0.075 0.000 2.168 203 L HA -0.015 4.325 4.340 -0.000 0.000 0.203 203 L C 1.909 178.720 176.870 -0.098 0.000 1.078 203 L CA 0.801 55.641 54.840 -0.001 0.000 0.780 203 L CB -0.088 41.975 42.059 0.006 0.000 0.939 203 L HN 0.310 nan 8.230 nan 0.000 0.451 204 M N -1.496 117.964 119.600 -0.235 0.000 2.334 204 M HA 0.071 4.551 4.480 -0.000 0.000 0.266 204 M C 0.011 175.902 176.300 -0.682 0.000 1.082 204 M CA 1.290 56.260 55.300 -0.550 0.000 1.141 204 M CB 0.335 32.372 32.600 -0.938 0.000 1.380 204 M HN -0.023 nan 8.290 nan 0.000 0.440 205 F N -0.453 119.457 119.950 -0.068 0.000 2.640 205 F HA 0.363 4.890 4.527 -0.000 0.000 0.324 205 F C -0.055 175.851 175.800 0.177 0.000 1.077 205 F CA -1.361 56.581 58.000 -0.096 0.000 0.965 205 F CB 1.347 40.274 39.000 -0.121 0.000 1.351 205 F HN 0.033 nan 8.300 nan 0.000 0.487 206 N N -1.140 117.955 118.700 0.658 0.000 3.038 206 N HA 0.353 5.093 4.740 -0.000 0.000 0.307 206 N C 0.180 175.887 175.510 0.329 0.000 1.441 206 N CA -1.082 52.202 53.050 0.390 0.000 0.772 206 N CB 0.873 39.522 38.487 0.271 0.000 1.651 206 N HN 0.561 nan 8.380 nan 0.000 0.593 207 R N -0.644 119.993 120.500 0.228 0.000 2.193 207 R HA -0.041 4.299 4.340 -0.000 0.000 0.229 207 R C 0.279 176.636 176.300 0.095 0.000 1.110 207 R CA 1.224 57.441 56.100 0.195 0.000 0.988 207 R CB -0.769 29.667 30.300 0.227 0.000 0.871 207 R HN 0.431 nan 8.270 nan 0.000 0.458 208 N N 1.219 119.924 118.700 0.007 0.000 2.149 208 N HA -0.145 4.594 4.740 -0.000 0.000 0.188 208 N C 1.300 176.728 175.510 -0.136 0.000 1.019 208 N CA 1.520 54.506 53.050 -0.106 0.000 0.857 208 N CB -0.402 37.959 38.487 -0.208 0.000 0.997 208 N HN 0.538 nan 8.380 nan 0.000 0.426 209 H N -0.827 118.245 119.070 0.003 0.000 2.457 209 H HA 0.045 4.601 4.556 -0.000 0.000 0.294 209 H C 1.917 177.157 175.328 -0.146 0.000 1.064 209 H CA 1.094 57.076 56.048 -0.109 0.000 1.330 209 H CB 0.028 29.647 29.762 -0.239 0.000 1.395 209 H HN 0.198 nan 8.280 nan 0.000 0.541 210 M N -0.240 119.384 119.600 0.040 0.000 2.447 210 M HA 0.046 4.525 4.480 -0.000 0.000 0.264 210 M C 0.571 176.884 176.300 0.021 0.000 1.095 210 M CA 1.287 56.605 55.300 0.029 0.000 1.125 210 M CB 0.549 33.206 32.600 0.094 0.000 1.389 210 M HN 0.254 nan 8.290 nan 0.000 0.459 211 L N -1.049 120.183 121.223 0.015 0.000 2.948 211 L HA 0.278 4.617 4.340 -0.000 0.000 0.259 211 L C -0.088 176.773 176.870 -0.014 0.000 1.136 211 L CA -0.455 54.390 54.840 0.008 0.000 0.959 211 L CB 1.292 43.369 42.059 0.030 0.000 1.370 211 L HN -0.150 nan 8.230 nan 0.000 0.552 212 V N 1.184 121.079 119.914 -0.031 0.000 2.461 212 V HA 0.476 4.596 4.120 -0.000 0.000 0.275 212 V C 1.229 177.305 176.094 -0.031 0.000 1.047 212 V CA 0.543 62.821 62.300 -0.038 0.000 0.955 212 V CB 0.626 32.412 31.823 -0.062 0.000 0.988 212 V HN 0.539 nan 8.190 nan 0.000 0.471 213 G N 3.358 112.144 108.800 -0.024 0.000 2.179 213 G HA2 0.122 4.082 3.960 -0.000 0.000 0.260 213 G HA3 0.122 4.082 3.960 -0.000 0.000 0.260 213 G C 0.578 175.467 174.900 -0.017 0.000 0.977 213 G CA -0.081 45.008 45.100 -0.019 0.000 0.641 213 G HN 2.091 nan 8.290 nan 0.000 0.533 214 G N -2.649 106.140 108.800 -0.018 0.000 2.345 214 G HA2 0.484 4.444 3.960 -0.000 0.000 0.310 214 G HA3 0.484 4.444 3.960 -0.000 0.000 0.310 214 G C -0.884 174.004 174.900 -0.021 0.000 1.476 214 G CA 0.231 45.320 45.100 -0.018 0.000 0.978 214 G HN 1.618 nan 8.290 nan 0.000 0.656 215 V N 0.827 120.725 119.914 -0.026 0.000 2.432 215 V HA 0.720 4.839 4.120 -0.000 0.000 0.275 215 V C 0.303 176.375 176.094 -0.036 0.000 1.043 215 V CA -0.672 61.608 62.300 -0.033 0.000 0.925 215 V CB 0.800 32.593 31.823 -0.051 0.000 0.985 215 V HN 0.649 nan 8.190 nan 0.000 0.466 216 R N 8.100 128.585 120.500 -0.025 0.000 2.332 216 R HA 0.342 4.682 4.340 -0.000 0.000 0.306 216 R C -1.884 174.406 176.300 -0.016 0.000 1.117 216 R CA -1.647 54.444 56.100 -0.015 0.000 1.108 216 R CB 1.161 31.453 30.300 -0.013 0.000 1.126 216 R HN 0.609 nan 8.270 nan 0.000 0.548 217 P HA -0.156 nan 4.420 nan 0.000 0.223 217 P C 0.435 177.669 177.300 -0.110 0.000 1.151 217 P CA 1.123 64.142 63.100 -0.135 0.000 0.787 217 P CB 0.240 31.777 31.700 -0.273 0.000 0.788 218 H N -0.757 118.360 119.070 0.079 0.000 2.559 218 H HA 0.150 4.706 4.556 -0.000 0.000 0.273 218 H C 1.761 177.177 175.328 0.147 0.000 1.000 218 H CA 0.622 56.739 56.048 0.115 0.000 1.195 218 H CB -0.092 29.726 29.762 0.093 0.000 1.368 218 H HN 0.240 nan 8.280 nan 0.000 0.592 219 L N -0.043 121.287 121.223 0.180 0.000 2.607 219 L HA 0.031 4.370 4.340 -0.000 0.000 0.228 219 L C 0.240 177.188 176.870 0.129 0.000 1.123 219 L CA -0.234 54.691 54.840 0.141 0.000 0.890 219 L CB 0.097 42.175 42.059 0.033 0.000 1.103 219 L HN 0.097 nan 8.230 nan 0.000 0.468 220 Y N 2.157 122.462 120.300 0.007 0.000 2.480 220 Y HA 0.309 4.859 4.550 -0.000 0.000 0.341 220 Y C 0.166 176.065 175.900 -0.002 0.000 1.031 220 Y CA -1.295 56.797 58.100 -0.013 0.000 1.295 220 Y CB 0.261 38.693 38.460 -0.048 0.000 1.162 220 Y HN 0.207 nan 8.280 nan 0.000 0.523 221 C N 5.439 124.424 119.300 -0.526 0.000 3.321 221 C HA 0.781 5.241 4.460 -0.000 0.000 0.329 221 C C -1.439 173.301 174.990 -0.416 0.000 1.394 221 C CA -1.652 57.110 59.018 -0.427 0.000 1.291 221 C CB 0.789 28.431 27.740 -0.165 0.000 1.606 221 C HN 0.822 nan 8.230 nan 0.000 0.463 222 L N 1.208 122.270 121.223 -0.268 0.000 2.334 222 L HA 0.657 4.997 4.340 -0.000 0.000 0.273 222 L C -2.355 174.331 176.870 -0.306 0.000 1.013 222 L CA -1.838 52.888 54.840 -0.191 0.000 0.816 222 L CB 1.812 43.833 42.059 -0.063 0.000 1.278 222 L HN 0.461 nan 8.230 nan 0.000 0.431 223 P HA 0.096 nan 4.420 nan 0.000 0.269 223 P C -0.307 176.917 177.300 -0.126 0.000 1.209 223 P CA -0.348 62.582 63.100 -0.283 0.000 0.776 223 P CB 0.603 32.077 31.700 -0.376 0.000 0.876 224 I N 2.581 123.069 120.570 -0.136 0.000 2.815 224 I HA -0.077 4.093 4.170 -0.000 0.000 0.291 224 I C 0.165 176.344 176.117 0.103 0.000 1.209 224 I CA 0.184 61.430 61.300 -0.090 0.000 1.431 224 I CB -0.061 37.751 38.000 -0.313 0.000 1.351 224 I HN 0.182 nan 8.210 nan 0.000 0.585 225 L N 7.942 129.283 121.223 0.197 0.000 2.559 225 L HA -0.033 4.307 4.340 -0.000 0.000 0.282 225 L C 0.512 177.599 176.870 0.363 0.000 1.232 225 L CA 0.470 55.481 54.840 0.286 0.000 0.885 225 L CB -0.268 41.923 42.059 0.220 0.000 1.131 225 L HN 0.577 nan 8.230 nan 0.000 0.498 226 K N 3.349 123.946 120.400 0.328 0.000 2.393 226 K HA 0.425 4.745 4.320 -0.000 0.000 0.241 226 K C -0.214 176.553 176.600 0.279 0.000 1.055 226 K CA -1.095 55.392 56.287 0.334 0.000 0.951 226 K CB 0.546 33.156 32.500 0.184 0.000 1.285 226 K HN 0.415 nan 8.250 nan 0.000 0.500 227 R N 1.598 122.261 120.500 0.272 0.000 2.758 227 R HA -0.110 4.229 4.340 -0.000 0.000 0.263 227 R C 1.430 177.817 176.300 0.144 0.000 1.010 227 R CA 0.377 56.574 56.100 0.161 0.000 1.114 227 R CB 0.224 30.607 30.300 0.139 0.000 0.985 227 R HN 0.654 nan 8.270 nan 0.000 0.439 228 N N 3.216 121.956 118.700 0.067 0.000 2.137 228 N HA -0.213 4.526 4.740 -0.000 0.000 0.190 228 N C 1.645 177.162 175.510 0.012 0.000 1.017 228 N CA 1.986 55.072 53.050 0.060 0.000 0.859 228 N CB -0.165 38.343 38.487 0.035 0.000 1.002 228 N HN 0.675 nan 8.380 nan 0.000 0.428 229 I N -1.669 118.854 120.570 -0.079 0.000 2.493 229 I HA -0.165 4.005 4.170 -0.000 0.000 0.254 229 I C 2.015 178.029 176.117 -0.173 0.000 1.160 229 I CA 1.160 62.368 61.300 -0.154 0.000 1.445 229 I CB -0.611 37.245 38.000 -0.241 0.000 1.086 229 I HN 0.064 nan 8.210 nan 0.000 0.433 230 H N 1.048 120.131 119.070 0.021 0.000 2.333 230 H HA -0.125 4.431 4.556 -0.001 0.000 0.302 230 H C 2.162 177.502 175.328 0.021 0.000 1.075 230 H CA 1.913 57.972 56.048 0.018 0.000 1.348 230 H CB -0.400 29.384 29.762 0.036 0.000 1.393 230 H HN 0.554 nan 8.280 nan 0.000 0.509 231 Q N 0.660 120.560 119.800 0.166 0.000 2.077 231 Q HA -0.198 4.141 4.340 -0.000 0.000 0.206 231 Q C 1.995 178.024 176.000 0.048 0.000 0.989 231 Q CA 1.478 57.351 55.803 0.116 0.000 0.853 231 Q CB 0.245 29.064 28.738 0.134 0.000 0.907 231 Q HN 0.340 nan 8.270 nan 0.000 0.418 232 Q N -0.302 119.512 119.800 0.024 0.000 2.119 232 Q HA -0.090 4.250 4.340 -0.000 0.000 0.201 232 Q C 1.955 177.940 176.000 -0.026 0.000 0.972 232 Q CA 1.434 57.231 55.803 -0.009 0.000 0.847 232 Q CB -0.481 28.246 28.738 -0.018 0.000 0.903 232 Q HN 0.502 nan 8.270 nan 0.000 0.433 233 A N 0.624 123.432 122.820 -0.020 0.000 1.933 233 A HA -0.109 4.211 4.320 -0.000 0.000 0.218 233 A C 2.230 179.788 177.584 -0.043 0.000 1.175 233 A CA 0.963 52.982 52.037 -0.031 0.000 0.628 233 A CB -0.592 18.400 19.000 -0.013 0.000 0.814 233 A HN 0.313 nan 8.150 nan 0.000 0.444 234 L N -1.254 119.955 121.223 -0.024 0.000 2.056 234 L HA -0.150 4.190 4.340 -0.000 0.000 0.207 234 L C 2.838 179.663 176.870 -0.075 0.000 1.078 234 L CA 1.360 56.178 54.840 -0.038 0.000 0.749 234 L CB -0.482 41.578 42.059 0.001 0.000 0.901 234 L HN 0.321 nan 8.230 nan 0.000 0.433 235 R N 0.210 120.662 120.500 -0.081 0.000 2.081 235 R HA -0.169 4.171 4.340 -0.000 0.000 0.235 235 R C 2.188 178.392 176.300 -0.159 0.000 1.131 235 R CA 1.459 57.473 56.100 -0.144 0.000 0.960 235 R CB -0.283 29.951 30.300 -0.111 0.000 0.856 235 R HN 0.417 nan 8.270 nan 0.000 0.436 236 E N 0.571 120.709 120.200 -0.104 0.000 2.110 236 E HA -0.207 4.143 4.350 -0.000 0.000 0.193 236 E C 1.875 178.419 176.600 -0.094 0.000 0.988 236 E CA 0.938 57.285 56.400 -0.089 0.000 0.804 236 E CB -0.099 29.562 29.700 -0.064 0.000 0.745 236 E HN 0.099 nan 8.360 nan 0.000 0.458 237 L N 0.922 122.084 121.223 -0.101 0.000 1.994 237 L HA -0.170 4.169 4.340 -0.000 0.000 0.208 237 L C 2.458 179.301 176.870 -0.045 0.000 1.071 237 L CA 1.677 56.459 54.840 -0.096 0.000 0.745 237 L CB -0.644 41.345 42.059 -0.118 0.000 0.892 237 L HN 0.159 nan 8.230 nan 0.000 0.431 238 V N -2.272 117.575 119.914 -0.112 0.000 2.427 238 V HA -0.109 4.010 4.120 -0.000 0.000 0.248 238 V C 2.437 178.418 176.094 -0.189 0.000 1.051 238 V CA 1.491 63.696 62.300 -0.159 0.000 1.048 238 V CB -1.884 29.646 31.823 -0.488 0.000 0.666 238 V HN 0.434 nan 8.190 nan 0.000 0.456 239 A N 1.443 124.105 122.820 -0.263 0.000 2.066 239 A HA -0.064 4.255 4.320 -0.000 0.000 0.218 239 A C 2.480 180.084 177.584 0.034 0.000 1.157 239 A CA 1.803 53.764 52.037 -0.127 0.000 0.670 239 A CB -0.845 18.067 19.000 -0.146 0.000 0.804 239 A HN 0.963 nan 8.150 nan 0.000 0.453 240 S N -1.665 114.021 115.700 -0.024 0.000 2.481 240 S HA 0.279 4.748 4.470 -0.000 0.000 0.231 240 S C 1.583 176.067 174.600 -0.193 0.000 0.996 240 S CA 1.236 59.420 58.200 -0.027 0.000 0.942 240 S CB -0.485 62.715 63.200 -0.000 0.000 0.768 240 S HN 1.875 nan 8.310 nan 0.000 0.520 241 G N 0.449 109.027 108.800 -0.370 0.000 2.176 241 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.253 241 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.253 241 G C -0.056 174.761 174.900 -0.139 0.000 0.979 241 G CA -0.034 44.656 45.100 -0.683 0.000 0.641 241 G HN 0.684 nan 8.290 nan 0.000 0.530 242 F N 2.657 122.536 119.950 -0.117 0.000 2.604 242 F HA 0.243 4.770 4.527 -0.000 0.000 0.393 242 F C 1.278 177.091 175.800 0.021 0.000 1.043 242 F CA 0.551 58.529 58.000 -0.036 0.000 1.227 242 F CB 0.590 39.574 39.000 -0.027 0.000 1.016 242 F HN 0.238 nan 8.300 nan 0.000 0.556 243 N N 4.584 122.913 118.700 -0.617 0.000 2.270 243 N HA 0.041 4.781 4.740 -0.000 0.000 0.198 243 N C 0.323 175.609 175.510 -0.373 0.000 1.117 243 N CA 0.225 53.072 53.050 -0.339 0.000 0.845 243 N CB -0.088 38.282 38.487 -0.194 0.000 0.980 243 N HN 0.695 nan 8.380 nan 0.000 0.486 244 R N 0.515 120.531 120.500 -0.806 0.000 2.633 244 R HA 0.226 4.566 4.340 -0.000 0.000 0.348 244 R C -0.417 175.833 176.300 -0.082 0.000 1.100 244 R CA -0.221 55.679 56.100 -0.332 0.000 1.068 244 R CB 0.710 30.817 30.300 -0.322 0.000 1.351 244 R HN 0.183 nan 8.270 nan 0.000 0.575 245 V N -1.474 118.474 119.914 0.056 0.000 2.628 245 V HA 0.804 4.924 4.120 -0.000 0.000 0.306 245 V C -0.583 175.523 176.094 0.019 0.000 1.045 245 V CA -1.056 61.234 62.300 -0.016 0.000 0.905 245 V CB 1.246 33.237 31.823 0.280 0.000 0.997 245 V HN 0.154 nan 8.190 nan 0.000 0.436 246 F N 1.244 121.116 119.950 -0.130 0.000 2.711 246 F HA 0.677 5.203 4.527 -0.000 0.000 0.313 246 F C -0.868 174.410 175.800 -0.869 0.000 1.141 246 F CA -1.537 56.082 58.000 -0.636 0.000 0.941 246 F CB 1.634 40.381 39.000 -0.422 0.000 1.349 246 F HN 0.674 nan 8.300 nan 0.000 0.464 247 L N 1.787 122.440 121.223 -0.949 0.000 2.477 247 L HA 0.580 4.920 4.340 -0.000 0.000 0.272 247 L C -0.031 176.889 176.870 0.083 0.000 1.157 247 L CA 0.383 54.842 54.840 -0.635 0.000 0.889 247 L CB 0.113 41.868 42.059 -0.507 0.000 1.158 247 L HN 0.969 nan 8.230 nan 0.000 0.473 248 G N 1.892 110.796 108.800 0.174 0.000 2.704 248 G HA2 0.281 4.240 3.960 -0.000 0.000 0.279 248 G HA3 0.281 4.240 3.960 -0.000 0.000 0.279 248 G C 0.558 175.606 174.900 0.246 0.000 1.510 248 G CA 0.257 45.508 45.100 0.252 0.000 1.144 248 G HN 0.722 nan 8.290 nan 0.000 0.564 249 T N -0.345 114.325 114.554 0.193 0.000 2.867 249 T HA -0.055 4.295 4.350 -0.000 0.000 0.268 249 T C 1.202 175.945 174.700 0.072 0.000 1.057 249 T CA 1.234 63.429 62.100 0.158 0.000 1.136 249 T CB -0.204 68.701 68.868 0.061 0.000 0.874 249 T HN 0.627 nan 8.240 nan 0.000 0.466 250 D N 1.058 121.499 120.400 0.069 0.000 2.737 250 D HA -0.169 4.470 4.640 -0.000 0.000 0.233 250 D C -0.184 176.239 176.300 0.205 0.000 1.155 250 D CA 0.690 54.758 54.000 0.113 0.000 0.667 250 D CB -1.750 38.999 40.800 -0.083 0.000 1.060 250 D HN 0.571 nan 8.370 nan 0.000 0.427 251 S N -0.327 115.479 115.700 0.176 0.000 2.546 251 S HA 0.416 4.886 4.470 -0.000 0.000 0.290 251 S C 0.162 174.947 174.600 0.310 0.000 1.262 251 S CA 0.445 58.753 58.200 0.180 0.000 1.083 251 S CB 0.310 63.597 63.200 0.146 0.000 0.859 251 S HN 0.663 nan 8.310 nan 0.000 0.495 252 A N 7.308 130.278 122.820 0.250 0.000 3.127 252 A HA 0.515 4.834 4.320 -0.000 0.000 0.319 252 A C -2.869 174.726 177.584 0.018 0.000 1.104 252 A CA -1.250 50.857 52.037 0.116 0.000 0.802 252 A CB 0.911 19.939 19.000 0.046 0.000 1.193 252 A HN 0.634 nan 8.150 nan 0.000 0.479 253 P HA 0.360 nan 4.420 nan 0.000 0.280 253 P C -0.984 176.064 177.300 -0.420 0.000 1.244 253 P CA 0.419 63.416 63.100 -0.171 0.000 0.784 253 P CB 0.820 32.269 31.700 -0.418 0.000 0.913 254 H N 0.434 119.507 119.070 0.004 0.000 2.717 254 H HA 0.416 4.972 4.556 -0.000 0.000 0.366 254 H C 0.014 175.350 175.328 0.013 0.000 1.132 254 H CA -0.768 55.286 56.048 0.011 0.000 1.180 254 H CB 2.336 32.122 29.762 0.039 0.000 1.678 254 H HN 0.507 nan 8.280 nan 0.000 0.537 255 A N 2.005 124.899 122.820 0.124 0.000 2.555 255 A HA -0.039 4.281 4.320 -0.000 0.000 0.233 255 A C 1.819 179.480 177.584 0.128 0.000 1.060 255 A CA 0.265 52.360 52.037 0.097 0.000 0.759 255 A CB 0.172 19.229 19.000 0.094 0.000 0.995 255 A HN 0.955 nan 8.150 nan 0.000 0.506 256 R N 0.328 120.891 120.500 0.105 0.000 2.112 256 R HA -0.228 4.112 4.340 -0.000 0.000 0.242 256 R C 1.205 177.465 176.300 -0.067 0.000 1.137 256 R CA 2.541 58.668 56.100 0.046 0.000 0.944 256 R CB -0.407 29.851 30.300 -0.069 0.000 0.857 256 R HN 0.943 nan 8.270 nan 0.000 0.435 257 H N -0.586 118.527 119.070 0.070 0.000 2.547 257 H HA 0.142 4.698 4.556 -0.000 0.000 0.266 257 H C 1.625 176.964 175.328 0.020 0.000 0.988 257 H CA 0.292 56.362 56.048 0.038 0.000 1.147 257 H CB 0.360 30.140 29.762 0.029 0.000 1.365 257 H HN 0.115 nan 8.280 nan 0.000 0.589 258 R N 0.247 120.810 120.500 0.105 0.000 2.161 258 R HA 0.044 4.383 4.340 -0.000 0.000 0.213 258 R C 1.462 177.747 176.300 -0.024 0.000 1.055 258 R CA 0.472 56.599 56.100 0.046 0.000 0.996 258 R CB 0.210 30.555 30.300 0.075 0.000 0.901 258 R HN 0.239 nan 8.270 nan 0.000 0.456 259 K N 1.106 121.492 120.400 -0.023 0.000 2.076 259 K HA 0.000 4.320 4.320 -0.000 0.000 0.204 259 K C 0.433 176.925 176.600 -0.181 0.000 1.051 259 K CA 0.799 57.016 56.287 -0.117 0.000 0.949 259 K CB 0.174 32.593 32.500 -0.136 0.000 0.726 259 K HN 0.257 nan 8.250 nan 0.000 0.443 260 E N 1.975 122.089 120.200 -0.143 0.000 2.282 260 E HA 0.092 4.441 4.350 -0.000 0.000 0.247 260 E C -0.429 176.143 176.600 -0.045 0.000 1.113 260 E CA -0.378 55.945 56.400 -0.129 0.000 1.095 260 E CB 0.520 30.135 29.700 -0.142 0.000 1.328 260 E HN 0.148 nan 8.360 nan 0.000 0.463 261 S N -0.840 114.828 115.700 -0.054 0.000 2.794 261 S HA 0.247 4.716 4.470 -0.000 0.000 0.299 261 S C 1.035 175.605 174.600 -0.050 0.000 1.179 261 S CA -0.343 57.844 58.200 -0.023 0.000 0.838 261 S CB 1.159 64.353 63.200 -0.009 0.000 1.206 261 S HN 0.190 nan 8.310 nan 0.000 0.523 262 S N -1.061 114.616 115.700 -0.039 0.000 2.474 262 S HA 0.039 4.509 4.470 -0.000 0.000 0.235 262 S C 0.774 175.330 174.600 -0.073 0.000 0.997 262 S CA 0.543 58.713 58.200 -0.050 0.000 0.949 262 S CB -0.840 62.340 63.200 -0.035 0.000 0.766 262 S HN 1.119 nan 8.310 nan 0.000 0.517 263 C N 2.420 121.674 119.300 -0.077 0.000 3.287 263 C HA 0.697 5.157 4.460 -0.000 0.000 0.260 263 C C 0.696 175.623 174.990 -0.106 0.000 1.133 263 C CA -0.737 58.223 59.018 -0.097 0.000 1.402 263 C CB -0.469 27.230 27.740 -0.068 0.000 1.832 263 C HN 0.585 nan 8.230 nan 0.000 0.509 264 G N 3.123 111.831 108.800 -0.153 0.000 2.406 264 G HA2 0.422 4.382 3.960 -0.000 0.000 0.251 264 G HA3 0.422 4.382 3.960 -0.000 0.000 0.251 264 G C 0.306 175.157 174.900 -0.083 0.000 1.271 264 G CA -0.030 44.986 45.100 -0.140 0.000 0.859 264 G HN 0.923 nan 8.290 nan 0.000 0.540 265 C N 1.230 120.448 119.300 -0.136 0.000 2.676 265 C HA 0.512 4.972 4.460 -0.000 0.000 0.416 265 C C 1.319 176.247 174.990 -0.103 0.000 1.299 265 C CA -0.326 58.537 59.018 -0.258 0.000 2.048 265 C CB -0.069 27.176 27.740 -0.825 0.000 2.713 265 C HN 0.900 nan 8.230 nan 0.000 0.624 266 A N 2.425 125.197 122.820 -0.079 0.000 2.366 266 A HA 0.691 5.011 4.320 -0.000 0.000 0.272 266 A C 0.477 178.048 177.584 -0.022 0.000 1.135 266 A CA 0.487 52.412 52.037 -0.187 0.000 0.804 266 A CB -0.183 18.598 19.000 -0.365 0.000 1.064 266 A HN 1.947 nan 8.150 nan 0.000 0.499 267 G N 0.184 109.001 108.800 0.028 0.000 2.312 267 G HA2 0.330 4.290 3.960 -0.000 0.000 0.322 267 G HA3 0.330 4.290 3.960 -0.000 0.000 0.322 267 G C -0.904 174.110 174.900 0.189 0.000 1.645 267 G CA -0.518 44.668 45.100 0.144 0.000 0.919 267 G HN 1.107 nan 8.290 nan 0.000 0.699 268 C N 1.965 121.334 119.300 0.115 0.000 2.295 268 C HA 0.575 5.035 4.460 -0.000 0.000 0.331 268 C C 0.410 175.501 174.990 0.169 0.000 1.280 268 C CA -0.544 58.552 59.018 0.131 0.000 1.746 268 C CB 0.302 28.002 27.740 -0.067 0.000 2.328 268 C HN 0.670 nan 8.230 nan 0.000 0.521 269 F N 5.661 125.664 119.950 0.088 0.000 2.515 269 F HA 0.263 4.790 4.527 -0.000 0.000 0.353 269 F C 0.980 176.810 175.800 0.049 0.000 1.213 269 F CA -0.863 57.163 58.000 0.043 0.000 1.194 269 F CB -0.203 38.811 39.000 0.022 0.000 1.488 269 F HN 0.719 nan 8.300 nan 0.000 0.619 270 N N 2.838 121.372 118.700 -0.277 0.000 2.205 270 N HA 0.123 4.862 4.740 -0.000 0.000 0.201 270 N C 1.417 176.749 175.510 -0.297 0.000 1.128 270 N CA 0.529 53.403 53.050 -0.293 0.000 0.867 270 N CB -0.347 37.839 38.487 -0.503 0.000 0.996 270 N HN 0.337 nan 8.380 nan 0.000 0.503 271 A N 1.695 124.250 122.820 -0.442 0.000 1.917 271 A HA -0.045 4.275 4.320 -0.000 0.000 0.219 271 A C -0.151 177.367 177.584 -0.110 0.000 1.182 271 A CA 1.371 53.286 52.037 -0.203 0.000 0.633 271 A CB -1.522 17.425 19.000 -0.087 0.000 0.819 271 A HN 0.325 nan 8.150 nan 0.000 0.448 272 P HA -0.068 nan 4.420 nan 0.000 0.220 272 P C 1.134 178.458 177.300 0.041 0.000 1.148 272 P CA 1.957 65.018 63.100 -0.064 0.000 0.803 272 P CB -0.081 31.464 31.700 -0.258 0.000 0.782 273 T N -5.951 108.619 114.554 0.027 0.000 3.043 273 T HA 0.492 4.842 4.350 -0.000 0.000 0.272 273 T C 1.608 176.397 174.700 0.150 0.000 0.990 273 T CA 0.324 62.491 62.100 0.112 0.000 0.897 273 T CB -0.368 68.581 68.868 0.134 0.000 1.111 273 T HN -0.068 nan 8.240 nan 0.000 0.529 274 A N 1.916 124.812 122.820 0.127 0.000 1.877 274 A HA 0.147 4.466 4.320 -0.000 0.000 0.216 274 A C 2.143 179.864 177.584 0.230 0.000 1.186 274 A CA 1.423 53.507 52.037 0.078 0.000 0.620 274 A CB -0.871 18.197 19.000 0.113 0.000 0.822 274 A HN 0.424 nan 8.150 nan 0.000 0.443 275 L N 0.106 121.560 121.223 0.385 0.000 2.017 275 L HA -0.038 4.302 4.340 -0.000 0.000 0.208 275 L C 2.470 179.576 176.870 0.392 0.000 1.073 275 L CA 2.357 57.486 54.840 0.480 0.000 0.745 275 L CB -1.050 41.186 42.059 0.295 0.000 0.894 275 L HN 0.323 nan 8.230 nan 0.000 0.432 276 G N -1.939 107.019 108.800 0.263 0.000 2.432 276 G HA2 -0.237 3.722 3.960 -0.000 0.000 0.219 276 G HA3 -0.237 3.722 3.960 -0.000 0.000 0.219 276 G C 1.587 176.601 174.900 0.191 0.000 1.135 276 G CA 0.942 46.182 45.100 0.232 0.000 0.767 276 G HN 0.480 nan 8.290 nan 0.000 0.550 277 S N -0.215 115.579 115.700 0.156 0.000 2.357 277 S HA -0.037 4.433 4.470 -0.000 0.000 0.221 277 S C 2.001 176.656 174.600 0.093 0.000 1.031 277 S CA 0.777 59.025 58.200 0.080 0.000 0.982 277 S CB -0.437 62.792 63.200 0.049 0.000 0.853 277 S HN 0.540 nan 8.310 nan 0.000 0.458 278 Y N 1.830 122.268 120.300 0.229 0.000 2.165 278 Y HA -0.235 4.314 4.550 -0.000 0.000 0.286 278 Y C 2.761 178.772 175.900 0.185 0.000 1.155 278 Y CA 0.830 59.127 58.100 0.329 0.000 1.164 278 Y CB -0.500 38.300 38.460 0.568 0.000 0.978 278 Y HN 0.289 nan 8.280 nan 0.000 0.513 279 A N -0.278 122.533 122.820 -0.015 0.000 1.908 279 A HA -0.226 4.094 4.320 -0.000 0.000 0.218 279 A C 2.236 179.541 177.584 -0.465 0.000 1.181 279 A CA 2.326 53.836 52.037 -0.879 0.000 0.627 279 A CB -1.282 16.941 19.000 -1.295 0.000 0.818 279 A HN 0.424 nan 8.150 nan 0.000 0.445 280 T N -0.291 114.218 114.554 -0.075 0.000 2.684 280 T HA -0.140 4.210 4.350 -0.000 0.000 0.267 280 T C 1.895 176.629 174.700 0.057 0.000 1.036 280 T CA 1.668 63.846 62.100 0.131 0.000 1.148 280 T CB -0.481 68.488 68.868 0.168 0.000 0.863 280 T HN 0.177 nan 8.240 nan 0.000 0.436 281 V N 0.689 120.629 119.914 0.044 0.000 2.261 281 V HA -0.141 3.979 4.120 -0.000 0.000 0.246 281 V C 2.122 178.189 176.094 -0.045 0.000 1.047 281 V CA 1.735 64.026 62.300 -0.014 0.000 1.015 281 V CB -0.814 30.989 31.823 -0.034 0.000 0.642 281 V HN 0.388 nan 8.190 nan 0.000 0.446 282 F N 0.431 120.323 119.950 -0.096 0.000 2.161 282 F HA -0.188 4.339 4.527 -0.000 0.000 0.300 282 F C 2.527 178.273 175.800 -0.090 0.000 1.089 282 F CA 2.086 60.031 58.000 -0.091 0.000 1.282 282 F CB -0.366 38.571 39.000 -0.105 0.000 1.010 282 F HN 0.213 nan 8.300 nan 0.000 0.485 283 E N 0.410 120.642 120.200 0.053 0.000 2.051 283 E HA -0.230 4.120 4.350 -0.000 0.000 0.192 283 E C 2.021 178.661 176.600 0.068 0.000 0.991 283 E CA 1.458 57.899 56.400 0.069 0.000 0.799 283 E CB -0.115 29.683 29.700 0.164 0.000 0.748 283 E HN 0.480 nan 8.360 nan 0.000 0.449 284 E N -0.403 119.826 120.200 0.048 0.000 2.160 284 E HA -0.166 4.183 4.350 -0.000 0.000 0.195 284 E C 1.625 178.226 176.600 0.001 0.000 0.991 284 E CA 0.927 57.341 56.400 0.023 0.000 0.810 284 E CB 0.042 29.745 29.700 0.004 0.000 0.742 284 E HN 0.320 nan 8.360 nan 0.000 0.466 285 M N 0.614 120.201 119.600 -0.022 0.000 2.563 285 M HA 0.037 4.517 4.480 -0.000 0.000 0.231 285 M C -0.155 176.150 176.300 0.009 0.000 1.136 285 M CA 0.273 55.552 55.300 -0.036 0.000 1.026 285 M CB -0.453 32.076 32.600 -0.119 0.000 1.597 285 M HN 0.008 nan 8.290 nan 0.000 0.495 286 N N 1.069 119.789 118.700 0.033 0.000 2.725 286 N HA -0.180 4.560 4.740 -0.000 0.000 0.251 286 N C 0.128 175.679 175.510 0.070 0.000 1.031 286 N CA 0.916 53.994 53.050 0.048 0.000 0.720 286 N CB -1.232 37.277 38.487 0.037 0.000 0.930 286 N HN 0.531 nan 8.380 nan 0.000 0.543 287 A N -0.602 122.284 122.820 0.112 0.000 2.568 287 A HA 0.356 4.676 4.320 -0.000 0.000 0.287 287 A C 1.481 179.227 177.584 0.270 0.000 0.967 287 A CA -0.421 51.737 52.037 0.202 0.000 1.004 287 A CB 0.249 19.410 19.000 0.267 0.000 1.233 287 A HN 0.213 nan 8.150 nan 0.000 0.513 288 L N 0.260 121.561 121.223 0.131 0.000 2.265 288 L HA -0.225 4.115 4.340 -0.000 0.000 0.215 288 L C 2.994 179.890 176.870 0.043 0.000 1.117 288 L CA 1.523 56.400 54.840 0.061 0.000 0.782 288 L CB -0.195 41.840 42.059 -0.040 0.000 0.914 288 L HN 0.749 nan 8.230 nan 0.000 0.441 289 Q N -0.367 119.404 119.800 -0.049 0.000 2.297 289 Q HA -0.238 4.102 4.340 -0.000 0.000 0.208 289 Q C 1.069 176.991 176.000 -0.129 0.000 0.981 289 Q CA 1.595 57.313 55.803 -0.142 0.000 0.876 289 Q CB -0.457 28.121 28.738 -0.268 0.000 0.921 289 Q HN 0.591 nan 8.270 nan 0.000 0.446 290 H N -1.144 118.028 119.070 0.169 0.000 2.586 290 H HA 0.124 4.679 4.556 -0.000 0.000 0.273 290 H C 1.111 176.460 175.328 0.035 0.000 0.997 290 H CA -0.150 56.005 56.048 0.179 0.000 1.177 290 H CB -0.099 29.855 29.762 0.320 0.000 1.471 290 H HN 0.227 nan 8.280 nan 0.000 0.538 291 F N 2.392 122.190 119.950 -0.253 0.000 2.113 291 F HA -0.116 4.411 4.527 -0.001 0.000 0.297 291 F C 2.433 178.036 175.800 -0.327 0.000 1.103 291 F CA 1.636 59.186 58.000 -0.750 0.000 1.248 291 F CB 0.008 38.624 39.000 -0.639 0.000 0.999 291 F HN 0.099 nan 8.300 nan 0.000 0.475 292 E N 0.238 120.281 120.200 -0.261 0.000 2.058 292 E HA -0.246 4.104 4.350 -0.000 0.000 0.194 292 E C 2.275 178.774 176.600 -0.168 0.000 0.997 292 E CA 1.305 57.550 56.400 -0.259 0.000 0.801 292 E CB -0.409 29.252 29.700 -0.066 0.000 0.746 292 E HN 0.452 nan 8.360 nan 0.000 0.450 293 A N 0.533 123.330 122.820 -0.037 0.000 1.908 293 A HA -0.194 4.126 4.320 -0.000 0.000 0.218 293 A C 2.040 179.648 177.584 0.039 0.000 1.181 293 A CA 1.460 53.511 52.037 0.024 0.000 0.627 293 A CB -0.966 18.093 19.000 0.098 0.000 0.818 293 A HN 0.550 nan 8.150 nan 0.000 0.445 294 F N 0.343 120.229 119.950 -0.108 0.000 2.134 294 F HA -0.235 4.292 4.527 -0.001 0.000 0.299 294 F C 2.322 178.060 175.800 -0.104 0.000 1.097 294 F CA 1.925 59.892 58.000 -0.054 0.000 1.264 294 F CB -0.452 38.517 39.000 -0.052 0.000 1.001 294 F HN 0.292 nan 8.300 nan 0.000 0.479 295 C N -0.736 118.420 119.300 -0.239 0.000 2.485 295 C HA 0.071 4.531 4.460 -0.000 0.000 0.278 295 C C 2.294 177.206 174.990 -0.130 0.000 1.356 295 C CA 1.283 60.125 59.018 -0.293 0.000 1.747 295 C CB -0.844 26.596 27.740 -0.499 0.000 2.001 295 C HN 0.558 nan 8.230 nan 0.000 0.501 296 S N -1.520 114.112 115.700 -0.113 0.000 2.817 296 S HA 0.198 4.668 4.470 -0.000 0.000 0.262 296 S C 0.897 175.475 174.600 -0.037 0.000 1.051 296 S CA 0.041 58.203 58.200 -0.063 0.000 1.185 296 S CB 0.636 63.764 63.200 -0.121 0.000 1.152 296 S HN 0.344 nan 8.310 nan 0.000 0.653 297 V N 1.246 121.130 119.914 -0.051 0.000 3.141 297 V HA 0.124 4.244 4.120 -0.000 0.000 0.225 297 V C 1.476 177.505 176.094 -0.108 0.000 1.352 297 V CA 0.292 62.558 62.300 -0.057 0.000 1.316 297 V CB -0.350 31.456 31.823 -0.029 0.000 1.126 297 V HN 0.215 nan 8.190 nan 0.000 0.493 298 N N 1.926 120.564 118.700 -0.104 0.000 2.120 298 N HA -0.108 4.632 4.740 -0.000 0.000 0.188 298 N C 1.814 177.042 175.510 -0.470 0.000 1.024 298 N CA 1.863 54.843 53.050 -0.116 0.000 0.852 298 N CB -0.637 37.900 38.487 0.083 0.000 1.003 298 N HN 0.508 nan 8.380 nan 0.000 0.424 299 G N 1.769 110.006 108.800 -0.939 0.000 2.453 299 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.215 299 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.215 299 G C -0.762 173.355 174.900 -1.306 0.000 1.201 299 G CA 0.559 44.381 45.100 -2.131 0.000 0.784 299 G HN 0.318 nan 8.290 nan 0.000 0.545 300 P HA -0.171 nan 4.420 nan 0.000 0.216 300 P C 1.822 178.995 177.300 -0.212 0.000 1.154 300 P CA 1.695 64.638 63.100 -0.261 0.000 0.865 300 P CB -0.085 31.588 31.700 -0.044 0.000 0.789 301 Q N -1.678 118.000 119.800 -0.203 0.000 2.050 301 Q HA -0.199 4.141 4.340 -0.000 0.000 0.202 301 Q C 2.042 177.970 176.000 -0.120 0.000 0.980 301 Q CA 1.381 57.109 55.803 -0.125 0.000 0.840 301 Q CB -0.654 28.031 28.738 -0.088 0.000 0.898 301 Q HN 0.115 nan 8.270 nan 0.000 0.424 302 F N -0.115 119.657 119.950 -0.297 0.000 2.134 302 F HA -0.205 4.321 4.527 -0.001 0.000 0.299 302 F C 1.351 176.989 175.800 -0.270 0.000 1.097 302 F CA 1.400 59.246 58.000 -0.255 0.000 1.264 302 F CB -0.204 38.663 39.000 -0.222 0.000 1.001 302 F HN 0.134 nan 8.300 nan 0.000 0.479 303 Y N 0.414 120.507 120.300 -0.345 0.000 2.583 303 Y HA 0.192 4.741 4.550 -0.001 0.000 0.293 303 Y C 1.863 177.647 175.900 -0.192 0.000 1.157 303 Y CA 0.581 58.519 58.100 -0.271 0.000 1.315 303 Y CB -0.562 37.735 38.460 -0.271 0.000 1.021 303 Y HN 0.190 nan 8.280 nan 0.000 0.536 304 G N 0.852 109.604 108.800 -0.079 0.000 2.221 304 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.265 304 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.265 304 G C -0.305 174.588 174.900 -0.012 0.000 1.041 304 G CA 0.202 45.267 45.100 -0.058 0.000 0.807 304 G HN 0.289 nan 8.290 nan 0.000 0.502 305 L N -0.428 120.796 121.223 0.002 0.000 2.333 305 L HA 0.585 4.925 4.340 -0.000 0.000 0.269 305 L C -1.922 174.948 176.870 -0.000 0.000 1.010 305 L CA -2.658 52.194 54.840 0.020 0.000 0.818 305 L CB 1.879 43.984 42.059 0.078 0.000 1.306 305 L HN -0.124 nan 8.230 nan 0.000 0.430 306 P HA 0.071 nan 4.420 nan 0.000 0.272 306 P C -0.658 176.634 177.300 -0.015 0.000 1.223 306 P CA -0.409 62.680 63.100 -0.018 0.000 0.784 306 P CB 0.568 32.253 31.700 -0.026 0.000 0.923 307 V N -0.230 119.668 119.914 -0.027 0.000 3.051 307 V HA 0.246 4.366 4.120 -0.000 0.000 0.306 307 V C 0.428 176.477 176.094 -0.074 0.000 1.083 307 V CA -0.714 61.562 62.300 -0.040 0.000 1.104 307 V CB 0.019 31.814 31.823 -0.047 0.000 1.027 307 V HN 0.345 nan 8.190 nan 0.000 0.483 308 N N 2.734 121.368 118.700 -0.109 0.000 2.441 308 N HA 0.094 4.833 4.740 -0.000 0.000 0.251 308 N C 0.253 175.618 175.510 -0.242 0.000 1.242 308 N CA 0.495 53.447 53.050 -0.163 0.000 0.898 308 N CB 0.819 39.193 38.487 -0.187 0.000 1.100 308 N HN 1.014 nan 8.380 nan 0.000 0.443 309 D N -2.347 117.923 120.400 -0.217 0.000 2.402 309 D HA 0.012 4.652 4.640 -0.000 0.000 0.216 309 D C 0.149 176.283 176.300 -0.277 0.000 1.128 309 D CA -0.255 53.620 54.000 -0.207 0.000 0.833 309 D CB -0.199 40.558 40.800 -0.072 0.000 0.971 309 D HN 0.431 nan 8.370 nan 0.000 0.503 310 T N -2.842 111.468 114.554 -0.406 0.000 2.940 310 T HA 0.713 5.063 4.350 -0.000 0.000 0.288 310 T C -0.506 173.762 174.700 -0.721 0.000 1.045 310 T CA -0.852 61.047 62.100 -0.335 0.000 1.018 310 T CB 1.352 70.139 68.868 -0.135 0.000 1.151 310 T HN -0.077 nan 8.240 nan 0.000 0.529 311 F N 0.241 120.175 119.950 -0.027 0.000 2.577 311 F HA 0.735 5.261 4.527 -0.000 0.000 0.318 311 F C 0.045 175.827 175.800 -0.031 0.000 1.065 311 F CA -1.369 56.614 58.000 -0.028 0.000 0.929 311 F CB 1.850 40.840 39.000 -0.016 0.000 1.237 311 F HN 0.799 nan 8.300 nan 0.000 0.468 312 I N -1.735 118.906 120.570 0.118 0.000 3.108 312 I HA 0.757 4.927 4.170 -0.000 0.000 0.312 312 I C -1.387 174.787 176.117 0.095 0.000 1.095 312 I CA -0.883 60.455 61.300 0.064 0.000 1.000 312 I CB 2.639 40.629 38.000 -0.016 0.000 1.229 312 I HN 0.517 nan 8.210 nan 0.000 0.454 313 E N 2.227 122.476 120.200 0.082 0.000 2.266 313 E HA 0.637 4.987 4.350 -0.000 0.000 0.268 313 E C -1.661 175.015 176.600 0.128 0.000 0.879 313 E CA -0.790 55.674 56.400 0.106 0.000 0.762 313 E CB 2.972 32.729 29.700 0.094 0.000 1.199 313 E HN 0.384 nan 8.360 nan 0.000 0.422 314 L N 1.840 123.173 121.223 0.183 0.000 2.334 314 L HA 0.533 4.873 4.340 -0.000 0.000 0.273 314 L C -0.808 176.301 176.870 0.399 0.000 1.013 314 L CA -0.813 54.195 54.840 0.280 0.000 0.816 314 L CB 1.838 44.063 42.059 0.276 0.000 1.278 314 L HN 0.273 nan 8.230 nan 0.000 0.431 315 V N 1.243 121.372 119.914 0.358 0.000 2.769 315 V HA 0.487 4.607 4.120 -0.000 0.000 0.312 315 V C 0.001 176.051 176.094 -0.074 0.000 1.061 315 V CA -0.895 61.507 62.300 0.170 0.000 0.931 315 V CB 1.899 33.757 31.823 0.058 0.000 1.010 315 V HN 0.636 nan 8.190 nan 0.000 0.433 316 R N 2.459 122.631 120.500 -0.546 0.000 3.657 316 R HA 0.319 4.659 4.340 -0.000 0.000 0.220 316 R C -0.424 175.599 176.300 -0.463 0.000 1.548 316 R CA 0.057 55.557 56.100 -1.000 0.000 1.465 316 R CB 0.018 29.531 30.300 -1.311 0.000 1.330 316 R HN 0.782 nan 8.270 nan 0.000 0.707 317 E N 1.525 121.556 120.200 -0.281 0.000 2.246 317 E HA 0.108 4.458 4.350 -0.000 0.000 0.266 317 E C -1.112 175.418 176.600 -0.116 0.000 0.880 317 E CA -0.678 55.626 56.400 -0.160 0.000 0.762 317 E CB 2.228 31.875 29.700 -0.089 0.000 1.180 317 E HN 0.374 nan 8.360 nan 0.000 0.416 318 E N 2.458 122.596 120.200 -0.103 0.000 2.328 318 E HA 0.011 4.361 4.350 -0.000 0.000 0.265 318 E C -0.506 176.075 176.600 -0.033 0.000 1.057 318 E CA 0.437 56.796 56.400 -0.068 0.000 0.916 318 E CB 0.741 30.403 29.700 -0.063 0.000 0.993 318 E HN 0.230 nan 8.360 nan 0.000 0.446 319 Q N 2.417 122.209 119.800 -0.012 0.000 2.312 319 Q HA 0.176 4.516 4.340 -0.000 0.000 0.263 319 Q C -0.623 175.379 176.000 0.005 0.000 0.995 319 Q CA -0.779 55.027 55.803 0.004 0.000 0.853 319 Q CB 1.804 30.556 28.738 0.024 0.000 1.300 319 Q HN 0.400 nan 8.270 nan 0.000 0.448 320 Q N 1.595 121.397 119.800 0.004 0.000 2.304 320 Q HA 0.192 4.531 4.340 -0.000 0.000 0.260 320 Q C -0.504 175.503 176.000 0.010 0.000 0.965 320 Q CA -0.092 55.712 55.803 0.002 0.000 0.898 320 Q CB 1.342 30.080 28.738 0.001 0.000 1.196 320 Q HN 0.404 nan 8.270 nan 0.000 0.402 321 V N 2.005 121.919 119.914 0.001 0.000 2.649 321 V HA 0.208 4.328 4.120 -0.000 0.000 0.292 321 V C 0.515 176.613 176.094 0.008 0.000 1.055 321 V CA -0.529 61.774 62.300 0.005 0.000 1.023 321 V CB 1.120 32.931 31.823 -0.020 0.000 0.992 321 V HN 0.890 nan 8.190 nan 0.000 0.480 322 A N 3.643 126.479 122.820 0.027 0.000 2.520 322 A HA 0.153 4.473 4.320 -0.000 0.000 0.235 322 A C 1.254 178.843 177.584 0.009 0.000 1.065 322 A CA -0.118 51.938 52.037 0.031 0.000 0.764 322 A CB 0.072 19.108 19.000 0.060 0.000 1.002 322 A HN 0.913 nan 8.150 nan 0.000 0.502 323 E N 0.255 120.459 120.200 0.006 0.000 2.106 323 E HA -0.042 4.308 4.350 -0.000 0.000 0.192 323 E C 0.705 177.296 176.600 -0.014 0.000 0.984 323 E CA 1.497 57.889 56.400 -0.012 0.000 0.806 323 E CB -0.105 29.592 29.700 -0.005 0.000 0.750 323 E HN 0.812 nan 8.360 nan 0.000 0.458 324 S N -0.842 114.866 115.700 0.013 0.000 2.588 324 S HA 0.594 5.063 4.470 -0.000 0.000 0.269 324 S C -0.793 173.840 174.600 0.055 0.000 1.157 324 S CA -0.955 57.259 58.200 0.023 0.000 0.824 324 S CB 1.369 64.581 63.200 0.020 0.000 1.126 324 S HN 0.018 nan 8.310 nan 0.000 0.464 325 I N 1.576 122.184 120.570 0.063 0.000 2.465 325 I HA 0.621 4.791 4.170 -0.000 0.000 0.291 325 I C 0.454 176.612 176.117 0.068 0.000 1.014 325 I CA -1.014 60.341 61.300 0.092 0.000 1.093 325 I CB 1.884 39.953 38.000 0.115 0.000 1.267 325 I HN 0.984 nan 8.210 nan 0.000 0.431 326 A N 7.468 130.335 122.820 0.078 0.000 2.477 326 A HA 0.610 4.929 4.320 -0.000 0.000 0.246 326 A C -0.398 177.216 177.584 0.051 0.000 1.078 326 A CA 0.165 52.238 52.037 0.060 0.000 0.770 326 A CB 0.195 19.231 19.000 0.060 0.000 1.011 326 A HN 0.674 nan 8.150 nan 0.000 0.494 327 L N 1.235 122.480 121.223 0.038 0.000 2.271 327 L HA 0.412 4.751 4.340 -0.000 0.000 0.265 327 L C 1.559 178.447 176.870 0.030 0.000 1.013 327 L CA -0.792 54.065 54.840 0.027 0.000 0.820 327 L CB 1.410 43.479 42.059 0.015 0.000 1.352 327 L HN 0.813 nan 8.230 nan 0.000 0.443 328 T N -1.375 113.194 114.554 0.025 0.000 2.759 328 T HA -0.131 4.219 4.350 -0.000 0.000 0.269 328 T C 0.099 174.812 174.700 0.022 0.000 1.042 328 T CA 1.397 63.510 62.100 0.023 0.000 1.140 328 T CB -0.208 68.671 68.868 0.019 0.000 0.864 328 T HN 0.481 nan 8.240 nan 0.000 0.455 329 D N -0.083 120.332 120.400 0.025 0.000 2.964 329 D HA 0.416 5.056 4.640 -0.000 0.000 0.234 329 D C -0.784 175.541 176.300 0.042 0.000 1.223 329 D CA -0.307 53.709 54.000 0.026 0.000 0.889 329 D CB 1.270 42.081 40.800 0.019 0.000 1.609 329 D HN -0.054 nan 8.370 nan 0.000 0.523 330 D N 0.474 120.906 120.400 0.053 0.000 4.658 330 D HA -0.164 4.476 4.640 -0.000 0.000 0.304 330 D C -0.880 175.472 176.300 0.087 0.000 2.363 330 D CA 1.397 55.458 54.000 0.101 0.000 1.179 330 D CB -0.483 40.402 40.800 0.141 0.000 1.091 330 D HN 0.454 nan 8.370 nan 0.000 1.274 331 T N -1.873 112.742 114.554 0.103 0.000 2.888 331 T HA 0.663 5.012 4.350 -0.000 0.000 0.288 331 T C -0.597 174.127 174.700 0.040 0.000 1.063 331 T CA -0.920 61.217 62.100 0.062 0.000 1.010 331 T CB 1.638 70.541 68.868 0.060 0.000 1.214 331 T HN 0.526 nan 8.240 nan 0.000 0.533 332 L N 1.496 122.724 121.223 0.009 0.000 2.333 332 L HA 0.696 5.035 4.340 -0.000 0.000 0.280 332 L C -1.028 175.852 176.870 0.015 0.000 1.004 332 L CA -0.895 53.932 54.840 -0.022 0.000 0.820 332 L CB 1.649 43.620 42.059 -0.148 0.000 1.247 332 L HN 0.663 nan 8.230 nan 0.000 0.416 333 V N 7.781 127.701 119.914 0.010 0.000 2.348 333 V HA 0.439 4.559 4.120 -0.000 0.000 0.270 333 V C -1.896 174.212 176.094 0.023 0.000 1.037 333 V CA -1.272 60.973 62.300 -0.091 0.000 0.872 333 V CB 0.947 32.504 31.823 -0.443 0.000 1.002 333 V HN 0.725 nan 8.190 nan 0.000 0.464 334 P HA 0.130 nan 4.420 nan 0.000 0.274 334 P C -0.335 177.011 177.300 0.077 0.000 1.231 334 P CA -0.518 62.658 63.100 0.127 0.000 0.790 334 P CB 0.674 32.384 31.700 0.016 0.000 0.951 335 F N 4.070 123.995 119.950 -0.041 0.000 2.623 335 F HA -0.016 4.511 4.527 -0.001 0.000 0.383 335 F C 1.274 177.065 175.800 -0.015 0.000 1.077 335 F CA 0.485 58.477 58.000 -0.013 0.000 1.268 335 F CB -0.459 38.525 39.000 -0.027 0.000 1.053 335 F HN 0.295 nan 8.300 nan 0.000 0.571 336 L N 3.829 124.747 121.223 -0.508 0.000 4.291 336 L HA -0.254 4.086 4.340 -0.000 0.000 0.413 336 L C 0.678 177.447 176.870 -0.169 0.000 1.162 336 L CA 0.085 54.698 54.840 -0.378 0.000 0.961 336 L CB -2.449 39.369 42.059 -0.402 0.000 2.095 336 L HN 0.876 nan 8.230 nan 0.000 0.838 337 A N 0.572 123.314 122.820 -0.129 0.000 2.584 337 A HA 0.362 4.682 4.320 -0.000 0.000 0.239 337 A C 1.685 179.227 177.584 -0.071 0.000 1.043 337 A CA 1.404 53.389 52.037 -0.087 0.000 0.756 337 A CB 0.044 18.979 19.000 -0.109 0.000 0.963 337 A HN 1.567 nan 8.150 nan 0.000 0.511 338 G N 1.889 110.663 108.800 -0.045 0.000 2.205 338 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.261 338 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.261 338 G C 0.153 175.034 174.900 -0.032 0.000 0.980 338 G CA 0.871 45.952 45.100 -0.032 0.000 0.632 338 G HN 0.898 nan 8.290 nan 0.000 0.533 339 E N 0.050 120.222 120.200 -0.046 0.000 2.292 339 E HA 0.612 4.962 4.350 -0.000 0.000 0.258 339 E C -0.015 176.566 176.600 -0.031 0.000 1.115 339 E CA -0.213 56.162 56.400 -0.042 0.000 0.929 339 E CB 0.807 30.471 29.700 -0.060 0.000 1.161 339 E HN 0.094 nan 8.360 nan 0.000 0.453 340 T N 0.876 115.415 114.554 -0.024 0.000 2.837 340 T HA 0.408 4.758 4.350 -0.000 0.000 0.285 340 T C -0.602 174.088 174.700 -0.016 0.000 0.984 340 T CA -0.747 61.342 62.100 -0.018 0.000 1.049 340 T CB 0.810 69.666 68.868 -0.019 0.000 0.947 340 T HN 0.297 nan 8.240 nan 0.000 0.472 341 V N 2.070 121.982 119.914 -0.003 0.000 2.667 341 V HA 0.616 4.736 4.120 -0.000 0.000 0.308 341 V C 1.116 177.219 176.094 0.015 0.000 1.048 341 V CA -1.041 61.271 62.300 0.021 0.000 0.928 341 V CB 1.882 33.734 31.823 0.050 0.000 1.004 341 V HN 0.863 nan 8.190 nan 0.000 0.444 342 R N 1.449 121.967 120.500 0.031 0.000 2.173 342 R HA 0.181 4.520 4.340 -0.000 0.000 0.208 342 R C -0.463 175.706 176.300 -0.218 0.000 1.035 342 R CA 0.341 56.387 56.100 -0.090 0.000 1.004 342 R CB 0.280 30.541 30.300 -0.064 0.000 0.917 342 R HN 0.732 nan 8.270 nan 0.000 0.462 343 W N 0.592 121.888 121.300 -0.007 0.000 2.666 343 W HA 0.378 5.037 4.660 -0.001 0.000 0.334 343 W C -0.487 176.045 176.519 0.022 0.000 1.051 343 W CA -0.465 56.881 57.345 0.001 0.000 1.224 343 W CB 1.924 31.376 29.460 -0.013 0.000 1.405 343 W HN -0.063 nan 8.180 nan 0.000 0.513 344 S N 0.003 115.861 115.700 0.262 0.000 2.595 344 S HA 0.727 5.197 4.470 -0.000 0.000 0.281 344 S C -1.174 173.532 174.600 0.177 0.000 1.117 344 S CA -1.069 57.240 58.200 0.181 0.000 0.873 344 S CB 1.227 64.489 63.200 0.103 0.000 1.108 344 S HN 0.205 nan 8.310 nan 0.000 0.477 345 V N 2.451 122.441 119.914 0.128 0.000 2.508 345 V HA 0.287 4.406 4.120 -0.000 0.000 0.281 345 V C 0.901 177.039 176.094 0.073 0.000 1.041 345 V CA -0.330 62.026 62.300 0.094 0.000 1.016 345 V CB 0.433 32.283 31.823 0.045 0.000 0.984 345 V HN 0.923 nan 8.190 nan 0.000 0.478 346 K N 0.000 120.446 120.400 0.076 0.000 2.780 346 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 346 K CA 0.000 56.322 56.287 0.058 0.000 0.838 346 K CB 0.000 32.539 32.500 0.066 0.000 1.064 346 K HN 0.000 nan 8.250 nan 0.000 0.543