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 1xge_1_B DATA FIRST_RESID 4 DATA SEQUENCE SQVLKIRRPD DWHLHLRDGD MLKTVVPYTS EIYGRAIVMP NLAPPVTTVE DATA SEQUENCE AAVAYRQRIL DAVPAGHDFT PLMTCYLTDS LDPNELERGF NEGVFTAAXL DATA SEQUENCE YPANATTNSS HGVTSVDAIM PVLERMEKIG MPLLVHGEVT HADIDIFDRE DATA SEQUENCE ARFIESVMEP LRQRLTALKV VFEHITTKDA ADYVRDGNER LAATITPQHL DATA SEQUENCE MFNRNHMLVG GVRPHLYCLP ILKRNIHQQA LRELVASGFN RVFLGTDSAP DATA SEQUENCE HARHRKESSC GCAGCFNAPT ALGSYATVFE EMNALQHFEA FCSVNGPQFY DATA SEQUENCE GLPVNDTFIE LVREEQQVAE SIALTDDTLV PFLAGETVRW SVK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.576 174.600 -0.041 0.000 1.055 4 S CA 0.000 58.163 58.200 -0.062 0.000 1.107 4 S CB 0.000 63.167 63.200 -0.055 0.000 0.593 5 Q N 2.087 121.847 119.800 -0.066 0.000 2.330 5 Q HA 0.432 4.772 4.340 -0.000 0.000 0.279 5 Q C -1.285 174.791 176.000 0.126 0.000 1.024 5 Q CA 0.442 56.259 55.803 0.023 0.000 0.900 5 Q CB 0.769 29.529 28.738 0.036 0.000 1.221 5 Q HN 0.390 nan 8.270 nan 0.000 0.396 6 V N 5.734 125.765 119.914 0.194 0.000 2.588 6 V HA 0.397 4.517 4.120 -0.000 0.000 0.304 6 V C -0.488 175.736 176.094 0.216 0.000 1.042 6 V CA -0.734 61.708 62.300 0.237 0.000 0.877 6 V CB 1.729 33.628 31.823 0.127 0.000 0.996 6 V HN 0.707 nan 8.190 nan 0.000 0.425 7 L N 4.362 125.705 121.223 0.200 0.000 2.305 7 L HA 0.575 4.915 4.340 -0.000 0.000 0.284 7 L C -0.049 176.864 176.870 0.073 0.000 1.013 7 L CA -0.441 54.432 54.840 0.054 0.000 0.819 7 L CB 1.579 43.545 42.059 -0.154 0.000 1.227 7 L HN 0.558 nan 8.230 nan 0.000 0.417 8 K N 5.329 125.769 120.400 0.066 0.000 2.234 8 K HA 0.624 4.944 4.320 -0.000 0.000 0.277 8 K C -0.762 175.900 176.600 0.103 0.000 1.038 8 K CA -0.463 55.870 56.287 0.077 0.000 0.888 8 K CB 0.990 33.511 32.500 0.035 0.000 1.091 8 K HN 0.609 nan 8.250 nan 0.000 0.467 9 I N -0.046 120.608 120.570 0.140 0.000 2.785 9 I HA 0.505 4.675 4.170 -0.000 0.000 0.302 9 I C -0.382 175.869 176.117 0.224 0.000 1.069 9 I CA -1.378 60.007 61.300 0.141 0.000 1.045 9 I CB 1.814 39.837 38.000 0.038 0.000 1.236 9 I HN 0.526 nan 8.210 nan 0.000 0.429 10 R N 3.280 123.902 120.500 0.203 0.000 2.585 10 R HA 0.079 4.419 4.340 -0.000 0.000 0.275 10 R C 0.207 176.409 176.300 -0.163 0.000 1.018 10 R CA -0.182 55.865 56.100 -0.088 0.000 1.072 10 R CB 0.484 30.718 30.300 -0.110 0.000 0.953 10 R HN 0.788 nan 8.270 nan 0.000 0.419 11 R N 5.377 125.717 120.500 -0.267 0.000 2.537 11 R HA 0.004 4.344 4.340 -0.000 0.000 0.281 11 R C -1.995 174.208 176.300 -0.161 0.000 0.988 11 R CA -0.752 55.230 56.100 -0.196 0.000 1.077 11 R CB 0.418 30.598 30.300 -0.200 0.000 0.932 11 R HN 0.470 nan 8.270 nan 0.000 0.409 12 P HA 0.200 nan 4.420 nan 0.000 0.279 12 P C -1.219 176.113 177.300 0.052 0.000 1.276 12 P CA -0.286 62.773 63.100 -0.069 0.000 0.801 12 P CB 1.063 32.703 31.700 -0.100 0.000 1.127 13 D N -0.650 119.803 120.400 0.088 0.000 2.477 13 D HA 0.268 4.908 4.640 -0.000 0.000 0.234 13 D C -1.053 175.085 176.300 -0.269 0.000 1.048 13 D CA 0.036 53.950 54.000 -0.143 0.000 0.959 13 D CB 1.664 42.085 40.800 -0.631 0.000 1.408 13 D HN 0.301 nan 8.370 nan 0.000 0.496 14 D N 0.306 120.346 120.400 -0.601 0.000 2.453 14 D HA 0.193 4.832 4.640 -0.000 0.000 0.238 14 D C -0.362 175.618 176.300 -0.533 0.000 1.088 14 D CA -0.577 53.091 54.000 -0.553 0.000 0.854 14 D CB 0.395 40.784 40.800 -0.686 0.000 1.076 14 D HN 0.345 nan 8.370 nan 0.000 0.533 15 W N 2.068 123.364 121.300 -0.007 0.000 3.405 15 W HA 0.172 4.831 4.660 -0.001 0.000 0.300 15 W C 0.547 177.152 176.519 0.144 0.000 1.286 15 W CA -0.396 56.972 57.345 0.038 0.000 1.762 15 W CB -0.049 29.512 29.460 0.168 0.000 1.087 15 W HN 0.497 nan 8.180 nan 0.000 0.703 16 H N 0.197 119.332 119.070 0.107 0.000 3.243 16 H HA 0.353 4.909 4.556 -0.000 0.000 0.330 16 H C -1.752 173.572 175.328 -0.007 0.000 1.269 16 H CA -0.864 55.225 56.048 0.068 0.000 1.632 16 H CB 0.401 30.236 29.762 0.122 0.000 1.982 16 H HN -0.090 nan 8.280 nan 0.000 0.536 17 L N 4.447 125.712 121.223 0.070 0.000 2.422 17 L HA 0.465 4.804 4.340 -0.000 0.000 0.264 17 L C -1.608 175.205 176.870 -0.095 0.000 0.984 17 L CA -0.460 54.407 54.840 0.046 0.000 0.819 17 L CB 1.761 43.826 42.059 0.010 0.000 1.330 17 L HN 0.659 nan 8.230 nan 0.000 0.410 18 H N 6.503 125.709 119.070 0.226 0.000 2.511 18 H HA 0.413 4.969 4.556 -0.000 0.000 0.328 18 H C 0.140 175.575 175.328 0.177 0.000 1.044 18 H CA -0.319 55.854 56.048 0.209 0.000 1.212 18 H CB 2.206 32.082 29.762 0.190 0.000 1.428 18 H HN 0.671 nan 8.280 nan 0.000 0.483 19 L N 2.259 123.653 121.223 0.285 0.000 2.616 19 L HA 0.062 4.402 4.340 -0.000 0.000 0.229 19 L C 0.695 177.705 176.870 0.234 0.000 1.110 19 L CA 0.010 54.991 54.840 0.234 0.000 0.884 19 L CB 0.177 42.351 42.059 0.192 0.000 1.115 19 L HN 0.521 nan 8.230 nan 0.000 0.481 20 R N 0.450 121.100 120.500 0.250 0.000 3.938 20 R HA -0.219 4.120 4.340 -0.000 0.000 0.421 20 R C -0.362 176.055 176.300 0.195 0.000 0.241 20 R CA 1.291 57.479 56.100 0.147 0.000 1.341 20 R CB -1.301 29.026 30.300 0.046 0.000 1.049 20 R HN 0.205 nan 8.270 nan 0.000 0.540 21 D N -1.637 118.830 120.400 0.112 0.000 2.677 21 D HA 0.546 5.186 4.640 -0.000 0.000 0.298 21 D C 0.693 177.043 176.300 0.083 0.000 1.250 21 D CA 1.135 55.213 54.000 0.130 0.000 0.888 21 D CB 1.130 41.941 40.800 0.018 0.000 1.397 21 D HN 0.751 nan 8.370 nan 0.000 0.461 22 G N 0.903 109.752 108.800 0.081 0.000 2.611 22 G HA2 -0.336 3.623 3.960 -0.000 0.000 0.301 22 G HA3 -0.336 3.623 3.960 -0.000 0.000 0.301 22 G C 0.702 175.631 174.900 0.049 0.000 1.233 22 G CA 0.905 46.037 45.100 0.053 0.000 0.993 22 G HN 0.572 nan 8.290 nan 0.000 0.553 23 D N -0.318 120.102 120.400 0.033 0.000 2.149 23 D HA 0.023 4.663 4.640 -0.000 0.000 0.201 23 D C 2.473 178.788 176.300 0.025 0.000 0.972 23 D CA 1.579 55.596 54.000 0.029 0.000 0.835 23 D CB -0.241 40.572 40.800 0.022 0.000 0.966 23 D HN 0.336 nan 8.370 nan 0.000 0.476 24 M N 0.654 120.262 119.600 0.015 0.000 2.108 24 M HA -0.133 4.347 4.480 -0.000 0.000 0.261 24 M C 1.895 178.204 176.300 0.015 0.000 1.066 24 M CA 1.113 56.408 55.300 -0.009 0.000 1.107 24 M CB -0.429 32.153 32.600 -0.030 0.000 1.356 24 M HN 0.083 nan 8.290 nan 0.000 0.406 25 L N 0.113 121.369 121.223 0.055 0.000 2.042 25 L HA -0.202 4.137 4.340 -0.000 0.000 0.210 25 L C 2.039 178.954 176.870 0.076 0.000 1.076 25 L CA 1.999 56.893 54.840 0.090 0.000 0.749 25 L CB -0.753 41.389 42.059 0.138 0.000 0.893 25 L HN 0.310 nan 8.230 nan 0.000 0.432 26 K N -1.035 119.402 120.400 0.062 0.000 2.103 26 K HA -0.145 4.175 4.320 -0.000 0.000 0.207 26 K C 1.892 178.530 176.600 0.062 0.000 1.048 26 K CA 1.968 58.285 56.287 0.051 0.000 0.930 26 K CB -0.394 32.129 32.500 0.039 0.000 0.716 26 K HN 0.452 nan 8.250 nan 0.000 0.444 27 T N 0.634 115.231 114.554 0.072 0.000 2.812 27 T HA -0.083 4.267 4.350 -0.000 0.000 0.264 27 T C 1.998 176.836 174.700 0.230 0.000 1.042 27 T CA 1.471 63.642 62.100 0.117 0.000 1.140 27 T CB -0.028 68.882 68.868 0.070 0.000 0.870 27 T HN 0.208 nan 8.240 nan 0.000 0.445 28 V N 0.990 121.010 119.914 0.177 0.000 2.992 28 V HA 0.051 4.171 4.120 -0.000 0.000 0.250 28 V C 2.564 178.849 176.094 0.319 0.000 1.090 28 V CA 0.802 63.285 62.300 0.306 0.000 1.101 28 V CB -1.140 30.748 31.823 0.108 0.000 0.743 28 V HN 0.399 nan 8.190 nan 0.000 0.468 29 V N -1.697 118.310 119.914 0.155 0.000 2.343 29 V HA -0.016 4.104 4.120 -0.000 0.000 0.247 29 V C 0.540 176.636 176.094 0.003 0.000 1.051 29 V CA 2.071 64.397 62.300 0.044 0.000 1.036 29 V CB -2.683 29.142 31.823 0.004 0.000 0.654 29 V HN 0.486 nan 8.190 nan 0.000 0.451 30 P HA -0.123 nan 4.420 nan 0.000 0.218 30 P C 1.429 178.692 177.300 -0.061 0.000 1.148 30 P CA 1.725 64.809 63.100 -0.025 0.000 0.822 30 P CB -0.273 31.354 31.700 -0.121 0.000 0.784 31 Y N -1.021 119.330 120.300 0.085 0.000 2.274 31 Y HA -0.149 4.400 4.550 -0.000 0.000 0.290 31 Y C 2.421 178.350 175.900 0.048 0.000 1.145 31 Y CA 1.532 59.682 58.100 0.083 0.000 1.203 31 Y CB -1.400 37.144 38.460 0.139 0.000 0.984 31 Y HN -0.031 nan 8.280 nan 0.000 0.533 32 T N -1.179 113.441 114.554 0.110 0.000 2.814 32 T HA -0.132 4.218 4.350 -0.000 0.000 0.254 32 T C 2.132 176.727 174.700 -0.176 0.000 1.037 32 T CA 1.446 63.547 62.100 0.001 0.000 1.143 32 T CB -0.451 68.284 68.868 -0.223 0.000 0.866 32 T HN 0.466 nan 8.240 nan 0.000 0.431 33 S N 2.411 117.854 115.700 -0.428 0.000 2.447 33 S HA -0.135 4.335 4.470 -0.000 0.000 0.233 33 S C 1.879 176.281 174.600 -0.329 0.000 1.006 33 S CA 1.157 59.092 58.200 -0.442 0.000 0.957 33 S CB -0.517 62.564 63.200 -0.198 0.000 0.773 33 S HN 0.807 nan 8.310 nan 0.000 0.507 34 E N 0.411 120.347 120.200 -0.440 0.000 2.427 34 E HA 0.009 4.358 4.350 -0.000 0.000 0.196 34 E C 1.395 177.769 176.600 -0.377 0.000 1.028 34 E CA 0.500 56.455 56.400 -0.743 0.000 0.864 34 E CB -0.097 29.346 29.700 -0.427 0.000 0.813 34 E HN 0.535 nan 8.360 nan 0.000 0.514 35 I N -0.506 119.918 120.570 -0.244 0.000 3.873 35 I HA 0.120 4.290 4.170 -0.000 0.000 0.284 35 I C 0.218 176.121 176.117 -0.357 0.000 1.186 35 I CA 0.055 61.163 61.300 -0.320 0.000 1.362 35 I CB -0.496 37.219 38.000 -0.474 0.000 1.432 35 I HN -0.030 nan 8.210 nan 0.000 0.454 36 Y N 1.056 121.320 120.300 -0.060 0.000 2.323 36 Y HA 0.519 5.069 4.550 -0.000 0.000 0.331 36 Y C 1.605 177.560 175.900 0.092 0.000 1.092 36 Y CA -0.106 57.989 58.100 -0.008 0.000 1.150 36 Y CB 1.292 39.752 38.460 -0.001 0.000 1.200 36 Y HN 0.002 nan 8.280 nan 0.000 0.472 37 G N 2.735 111.605 108.800 0.117 0.000 2.403 37 G HA2 0.001 3.961 3.960 -0.000 0.000 0.216 37 G HA3 0.001 3.961 3.960 -0.000 0.000 0.216 37 G C 0.394 175.272 174.900 -0.036 0.000 1.154 37 G CA 0.295 45.416 45.100 0.035 0.000 0.784 37 G HN 0.523 nan 8.290 nan 0.000 0.538 38 R N -1.621 118.806 120.500 -0.122 0.000 2.799 38 R HA 0.703 5.043 4.340 -0.000 0.000 0.270 38 R C -1.470 174.639 176.300 -0.319 0.000 1.010 38 R CA -0.460 55.404 56.100 -0.392 0.000 0.916 38 R CB 2.176 32.184 30.300 -0.486 0.000 1.228 38 R HN 0.213 nan 8.270 nan 0.000 0.469 39 A N 1.486 124.078 122.820 -0.380 0.000 2.547 39 A HA 0.471 4.791 4.320 -0.000 0.000 0.297 39 A C -1.106 176.303 177.584 -0.291 0.000 1.056 39 A CA -0.707 51.150 52.037 -0.299 0.000 0.688 39 A CB 1.201 20.237 19.000 0.061 0.000 1.282 39 A HN 0.495 nan 8.150 nan 0.000 0.400 40 I N 2.859 123.262 120.570 -0.279 0.000 2.421 40 I HA 0.122 4.292 4.170 -0.000 0.000 0.291 40 I C -0.127 175.955 176.117 -0.057 0.000 1.089 40 I CA 0.228 61.462 61.300 -0.109 0.000 1.354 40 I CB 0.568 38.574 38.000 0.010 0.000 1.413 40 I HN 0.295 nan 8.210 nan 0.000 0.513 41 V N 7.790 127.696 119.914 -0.013 0.000 2.364 41 V HA 0.244 4.364 4.120 -0.000 0.000 0.272 41 V C 0.738 176.885 176.094 0.087 0.000 1.036 41 V CA -0.669 61.655 62.300 0.040 0.000 0.880 41 V CB 1.208 33.056 31.823 0.041 0.000 0.991 41 V HN 0.573 nan 8.190 nan 0.000 0.460 42 M N 7.840 127.445 119.600 0.008 0.000 2.240 42 M HA 0.288 4.768 4.480 -0.000 0.000 0.333 42 M C -1.532 174.937 176.300 0.281 0.000 1.110 42 M CA -2.197 53.135 55.300 0.052 0.000 1.173 42 M CB 0.702 33.186 32.600 -0.192 0.000 1.458 42 M HN 0.330 nan 8.290 nan 0.000 0.458 43 P HA 0.087 nan 4.420 nan 0.000 0.272 43 P C -0.303 177.220 177.300 0.372 0.000 1.408 43 P CA 0.092 63.410 63.100 0.364 0.000 0.996 43 P CB -0.263 31.663 31.700 0.377 0.000 1.481 44 N N 1.522 120.483 118.700 0.435 0.000 3.243 44 N HA 0.036 4.776 4.740 -0.000 0.000 0.310 44 N C 0.061 175.597 175.510 0.042 0.000 1.313 44 N CA 0.033 53.234 53.050 0.252 0.000 1.204 44 N CB -0.837 37.695 38.487 0.076 0.000 1.483 44 N HN 0.174 nan 8.380 nan 0.000 0.553 45 L N -0.333 120.851 121.223 -0.065 0.000 2.490 45 L HA 0.540 4.880 4.340 -0.000 0.000 0.245 45 L C 0.580 177.348 176.870 -0.169 0.000 1.185 45 L CA -1.071 53.683 54.840 -0.144 0.000 0.813 45 L CB 0.375 42.270 42.059 -0.273 0.000 1.233 45 L HN 0.273 nan 8.230 nan 0.000 0.489 46 A N 1.293 124.030 122.820 -0.139 0.000 2.360 46 A HA 0.631 4.951 4.320 -0.000 0.000 0.309 46 A C -2.096 175.415 177.584 -0.121 0.000 1.311 46 A CA -1.059 50.905 52.037 -0.121 0.000 0.805 46 A CB -0.147 18.817 19.000 -0.059 0.000 1.144 46 A HN 0.543 nan 8.150 nan 0.000 0.486 47 P HA 0.489 nan 4.420 nan 0.000 0.276 47 P C -2.926 174.194 177.300 -0.299 0.000 1.252 47 P CA -1.268 61.684 63.100 -0.247 0.000 0.802 47 P CB 0.309 31.868 31.700 -0.236 0.000 1.035 48 P HA 0.035 nan 4.420 nan 0.000 0.274 48 P C -0.364 176.766 177.300 -0.284 0.000 1.231 48 P CA -0.166 62.615 63.100 -0.532 0.000 0.790 48 P CB 0.412 31.312 31.700 -1.332 0.000 0.951 49 V N 2.650 122.496 119.914 -0.114 0.000 2.370 49 V HA 0.096 4.216 4.120 -0.000 0.000 0.257 49 V C 1.508 177.678 176.094 0.127 0.000 1.064 49 V CA 0.817 63.145 62.300 0.047 0.000 0.975 49 V CB -0.524 31.395 31.823 0.160 0.000 1.067 49 V HN 0.809 nan 8.190 nan 0.000 0.485 50 T N -0.523 114.090 114.554 0.100 0.000 3.043 50 T HA 0.197 4.546 4.350 -0.000 0.000 0.272 50 T C 0.489 175.299 174.700 0.183 0.000 0.990 50 T CA 0.332 62.502 62.100 0.116 0.000 0.897 50 T CB 0.340 69.241 68.868 0.055 0.000 1.111 50 T HN 0.672 nan 8.240 nan 0.000 0.529 51 T N -1.386 113.322 114.554 0.258 0.000 2.906 51 T HA 0.609 4.959 4.350 -0.000 0.000 0.295 51 T C 1.135 176.019 174.700 0.308 0.000 1.075 51 T CA -0.515 61.747 62.100 0.269 0.000 1.005 51 T CB 1.785 70.730 68.868 0.128 0.000 1.136 51 T HN -0.182 nan 8.240 nan 0.000 0.498 52 V N 0.948 120.954 119.914 0.153 0.000 2.343 52 V HA -0.143 3.976 4.120 -0.000 0.000 0.247 52 V C 2.765 178.816 176.094 -0.071 0.000 1.051 52 V CA 2.332 64.544 62.300 -0.146 0.000 1.036 52 V CB -0.991 30.739 31.823 -0.155 0.000 0.654 52 V HN 1.085 nan 8.190 nan 0.000 0.451 53 E N 0.601 120.801 120.200 0.000 0.000 2.058 53 E HA -0.267 4.083 4.350 -0.000 0.000 0.194 53 E C 2.237 178.855 176.600 0.030 0.000 0.997 53 E CA 1.619 58.023 56.400 0.007 0.000 0.801 53 E CB -0.294 29.416 29.700 0.017 0.000 0.746 53 E HN 0.552 nan 8.360 nan 0.000 0.450 54 A N 1.106 123.962 122.820 0.059 0.000 1.902 54 A HA -0.117 4.203 4.320 -0.000 0.000 0.217 54 A C 2.406 180.070 177.584 0.132 0.000 1.181 54 A CA 1.931 54.015 52.037 0.078 0.000 0.623 54 A CB -0.835 18.206 19.000 0.069 0.000 0.818 54 A HN 0.445 nan 8.150 nan 0.000 0.443 55 A N -0.626 122.280 122.820 0.144 0.000 1.902 55 A HA 0.001 4.320 4.320 -0.000 0.000 0.217 55 A C 2.241 179.873 177.584 0.080 0.000 1.181 55 A CA 1.786 53.923 52.037 0.168 0.000 0.623 55 A CB -0.921 18.125 19.000 0.077 0.000 0.818 55 A HN 0.380 nan 8.150 nan 0.000 0.443 56 V N -0.191 119.724 119.914 0.001 0.000 2.295 56 V HA -0.247 3.873 4.120 -0.000 0.000 0.246 56 V C 3.067 179.176 176.094 0.025 0.000 1.049 56 V CA 1.997 64.286 62.300 -0.018 0.000 1.024 56 V CB -1.193 30.605 31.823 -0.042 0.000 0.648 56 V HN 0.619 nan 8.190 nan 0.000 0.447 57 A N -1.015 121.839 122.820 0.057 0.000 1.902 57 A HA -0.261 4.059 4.320 -0.000 0.000 0.217 57 A C 2.202 179.870 177.584 0.140 0.000 1.181 57 A CA 2.047 54.129 52.037 0.076 0.000 0.623 57 A CB -0.749 18.292 19.000 0.069 0.000 0.818 57 A HN 0.611 nan 8.150 nan 0.000 0.443 58 Y N 0.559 120.873 120.300 0.022 0.000 2.200 58 Y HA -0.156 4.394 4.550 -0.000 0.000 0.290 58 Y C 2.436 178.359 175.900 0.038 0.000 1.137 58 Y CA 1.746 59.868 58.100 0.037 0.000 1.163 58 Y CB -0.646 37.848 38.460 0.056 0.000 0.988 58 Y HN 0.362 nan 8.280 nan 0.000 0.518 59 R N -0.121 120.356 120.500 -0.039 0.000 2.091 59 R HA -0.262 4.078 4.340 -0.000 0.000 0.238 59 R C 2.293 178.541 176.300 -0.087 0.000 1.136 59 R CA 2.004 58.022 56.100 -0.138 0.000 0.959 59 R CB -0.286 29.962 30.300 -0.086 0.000 0.856 59 R HN 0.330 nan 8.270 nan 0.000 0.437 60 Q N 0.477 120.261 119.800 -0.027 0.000 2.123 60 Q HA -0.059 4.281 4.340 -0.000 0.000 0.199 60 Q C 1.874 177.876 176.000 0.004 0.000 0.966 60 Q CA 1.577 57.373 55.803 -0.011 0.000 0.845 60 Q CB 0.032 28.771 28.738 0.002 0.000 0.907 60 Q HN 0.317 nan 8.270 nan 0.000 0.439 61 R N -0.385 120.133 120.500 0.029 0.000 2.096 61 R HA -0.074 4.266 4.340 -0.000 0.000 0.235 61 R C 2.253 178.567 176.300 0.023 0.000 1.127 61 R CA 1.494 57.626 56.100 0.054 0.000 0.968 61 R CB -0.379 30.002 30.300 0.134 0.000 0.861 61 R HN 0.348 nan 8.270 nan 0.000 0.440 62 I N 0.809 121.352 120.570 -0.046 0.000 2.202 62 I HA -0.283 3.886 4.170 -0.000 0.000 0.242 62 I C 2.297 178.429 176.117 0.026 0.000 1.091 62 I CA 1.228 62.504 61.300 -0.040 0.000 1.368 62 I CB -0.264 37.652 38.000 -0.140 0.000 1.058 62 I HN 0.120 nan 8.210 nan 0.000 0.410 63 L N 0.383 121.611 121.223 0.008 0.000 2.012 63 L HA -0.274 4.066 4.340 -0.000 0.000 0.210 63 L C 2.207 179.090 176.870 0.022 0.000 1.073 63 L CA 1.359 56.214 54.840 0.025 0.000 0.748 63 L CB -0.840 41.216 42.059 -0.006 0.000 0.891 63 L HN 0.294 nan 8.230 nan 0.000 0.431 64 D N 0.310 120.718 120.400 0.013 0.000 2.158 64 D HA -0.195 4.444 4.640 -0.000 0.000 0.197 64 D C 1.993 178.298 176.300 0.008 0.000 0.995 64 D CA 1.658 55.664 54.000 0.010 0.000 0.846 64 D CB -0.025 40.784 40.800 0.015 0.000 0.941 64 D HN 0.378 nan 8.370 nan 0.000 0.456 65 A N 0.190 123.020 122.820 0.018 0.000 2.251 65 A HA 0.152 4.472 4.320 -0.000 0.000 0.209 65 A C 0.858 178.442 177.584 -0.000 0.000 1.187 65 A CA -0.121 51.924 52.037 0.013 0.000 0.823 65 A CB 0.339 19.358 19.000 0.030 0.000 0.846 65 A HN 0.032 nan 8.150 nan 0.000 0.486 66 V N 2.625 122.547 119.914 0.013 0.000 2.427 66 V HA 0.181 4.301 4.120 -0.000 0.000 0.268 66 V C -2.214 173.826 176.094 -0.090 0.000 1.046 66 V CA -1.457 60.847 62.300 0.007 0.000 0.970 66 V CB 0.597 32.488 31.823 0.114 0.000 1.001 66 V HN 0.262 nan 8.190 nan 0.000 0.476 67 P HA 0.118 nan 4.420 nan 0.000 0.265 67 P C -0.076 177.043 177.300 -0.301 0.000 1.187 67 P CA 0.078 62.963 63.100 -0.358 0.000 0.766 67 P CB 0.425 31.721 31.700 -0.673 0.000 0.820 68 A N 2.861 125.581 122.820 -0.167 0.000 2.540 68 A HA 0.410 4.729 4.320 -0.000 0.000 0.239 68 A C 1.575 179.114 177.584 -0.074 0.000 1.061 68 A CA 0.859 52.844 52.037 -0.086 0.000 0.758 68 A CB -1.138 17.829 19.000 -0.054 0.000 0.991 68 A HN 0.888 nan 8.150 nan 0.000 0.502 69 G N 1.186 109.989 108.800 0.005 0.000 2.254 69 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.225 69 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.225 69 G C 0.186 175.194 174.900 0.180 0.000 1.003 69 G CA 0.378 45.520 45.100 0.069 0.000 0.622 69 G HN 1.076 nan 8.290 nan 0.000 0.507 70 H N 1.352 120.431 119.070 0.015 0.000 2.742 70 H HA 0.348 4.904 4.556 -0.000 0.000 0.302 70 H C -0.699 174.665 175.328 0.060 0.000 1.069 70 H CA -0.260 55.807 56.048 0.032 0.000 1.446 70 H CB 1.261 31.041 29.762 0.029 0.000 1.462 70 H HN 0.102 nan 8.280 nan 0.000 0.499 71 D N 5.021 125.514 120.400 0.154 0.000 2.563 71 D HA 0.026 4.666 4.640 -0.000 0.000 0.222 71 D C -1.117 175.262 176.300 0.131 0.000 1.145 71 D CA -0.312 53.746 54.000 0.097 0.000 1.001 71 D CB -0.682 40.138 40.800 0.033 0.000 1.049 71 D HN 0.260 nan 8.370 nan 0.000 0.515 72 F N 1.542 121.494 119.950 0.005 0.000 2.467 72 F HA 0.456 4.983 4.527 -0.001 0.000 0.336 72 F C -0.766 175.008 175.800 -0.042 0.000 1.123 72 F CA -0.572 57.417 58.000 -0.018 0.000 0.964 72 F CB 1.824 40.836 39.000 0.020 0.000 1.136 72 F HN -0.162 nan 8.300 nan 0.000 0.447 73 T N 7.894 121.928 114.554 -0.866 0.000 2.786 73 T HA 0.402 4.752 4.350 -0.000 0.000 0.283 73 T C -2.845 171.194 174.700 -1.103 0.000 0.992 73 T CA -1.379 60.268 62.100 -0.756 0.000 0.954 73 T CB 1.470 70.094 68.868 -0.406 0.000 0.934 73 T HN 0.322 nan 8.240 nan 0.000 0.440 74 P HA 0.359 nan 4.420 nan 0.000 0.287 74 P C -0.889 176.225 177.300 -0.310 0.000 1.281 74 P CA -0.549 62.241 63.100 -0.517 0.000 0.781 74 P CB 0.670 32.216 31.700 -0.257 0.000 0.903 75 L N 4.258 125.332 121.223 -0.249 0.000 2.257 75 L HA 0.377 4.717 4.340 -0.000 0.000 0.290 75 L C 0.799 177.656 176.870 -0.021 0.000 1.044 75 L CA -0.658 54.104 54.840 -0.130 0.000 0.810 75 L CB 0.532 42.502 42.059 -0.148 0.000 1.193 75 L HN 0.182 nan 8.230 nan 0.000 0.425 76 M N 2.401 122.030 119.600 0.049 0.000 2.291 76 M HA 0.424 4.904 4.480 -0.000 0.000 0.324 76 M C 0.358 176.831 176.300 0.290 0.000 1.148 76 M CA -0.279 55.116 55.300 0.159 0.000 1.104 76 M CB 1.131 33.829 32.600 0.163 0.000 1.483 76 M HN 0.595 nan 8.290 nan 0.000 0.467 77 T N -1.859 112.887 114.554 0.320 0.000 2.916 77 T HA 0.541 4.890 4.350 -0.000 0.000 0.292 77 T C -0.685 174.117 174.700 0.171 0.000 1.055 77 T CA -0.887 61.359 62.100 0.243 0.000 1.009 77 T CB 1.930 70.877 68.868 0.131 0.000 1.118 77 T HN 0.773 nan 8.240 nan 0.000 0.497 78 C N 2.667 121.812 119.300 -0.257 0.000 2.319 78 C HA 0.575 5.034 4.460 -0.000 0.000 0.335 78 C C -0.219 174.713 174.990 -0.098 0.000 1.274 78 C CA -0.867 57.856 59.018 -0.493 0.000 1.806 78 C CB -0.846 26.136 27.740 -1.264 0.000 2.329 78 C HN 0.935 nan 8.230 nan 0.000 0.524 79 Y N 6.671 126.933 120.300 -0.063 0.000 2.539 79 Y HA 0.441 4.991 4.550 -0.000 0.000 0.352 79 Y C 0.181 176.085 175.900 0.005 0.000 1.004 79 Y CA -0.146 57.986 58.100 0.053 0.000 1.278 79 Y CB 0.246 38.771 38.460 0.109 0.000 1.136 79 Y HN 0.620 nan 8.280 nan 0.000 0.528 80 L N 6.642 127.841 121.223 -0.041 0.000 2.455 80 L HA 0.204 4.544 4.340 -0.000 0.000 0.272 80 L C 0.532 177.442 176.870 0.067 0.000 1.174 80 L CA 0.087 54.914 54.840 -0.022 0.000 0.869 80 L CB 0.442 42.449 42.059 -0.087 0.000 1.130 80 L HN 0.694 nan 8.230 nan 0.000 0.474 81 T N -2.649 111.973 114.554 0.113 0.000 2.916 81 T HA 0.273 4.623 4.350 -0.000 0.000 0.292 81 T C 0.447 175.196 174.700 0.081 0.000 1.064 81 T CA -0.898 61.289 62.100 0.146 0.000 1.011 81 T CB 1.892 70.870 68.868 0.184 0.000 1.152 81 T HN 0.413 nan 8.240 nan 0.000 0.510 82 D N 1.083 121.531 120.400 0.080 0.000 2.149 82 D HA -0.075 4.565 4.640 -0.000 0.000 0.198 82 D C 1.995 178.321 176.300 0.044 0.000 0.990 82 D CA 1.963 55.995 54.000 0.053 0.000 0.839 82 D CB -0.175 40.656 40.800 0.051 0.000 0.948 82 D HN 0.707 nan 8.370 nan 0.000 0.460 83 S N -0.371 115.361 115.700 0.053 0.000 2.557 83 S HA 0.116 4.586 4.470 -0.000 0.000 0.223 83 S C 0.606 175.231 174.600 0.042 0.000 0.969 83 S CA -0.630 57.595 58.200 0.043 0.000 0.927 83 S CB -0.112 63.115 63.200 0.044 0.000 0.806 83 S HN 0.073 nan 8.310 nan 0.000 0.489 84 L N 3.404 124.654 121.223 0.046 0.000 2.540 84 L HA 0.289 4.628 4.340 -0.000 0.000 0.276 84 L C -0.049 176.841 176.870 0.033 0.000 1.212 84 L CA 0.382 55.247 54.840 0.043 0.000 0.893 84 L CB 0.081 42.162 42.059 0.036 0.000 1.138 84 L HN 0.139 nan 8.230 nan 0.000 0.491 85 D N 6.888 127.313 120.400 0.041 0.000 2.371 85 D HA 0.134 4.774 4.640 -0.000 0.000 0.256 85 D C -1.769 174.555 176.300 0.039 0.000 1.193 85 D CA -1.867 52.156 54.000 0.039 0.000 0.881 85 D CB 1.510 42.338 40.800 0.046 0.000 1.143 85 D HN 0.403 nan 8.370 nan 0.000 0.473 86 P HA -0.137 nan 4.420 nan 0.000 0.216 86 P C 0.828 178.155 177.300 0.045 0.000 1.150 86 P CA 0.891 64.005 63.100 0.023 0.000 0.843 86 P CB 0.287 31.994 31.700 0.011 0.000 0.787 87 N N -0.468 118.262 118.700 0.050 0.000 2.223 87 N HA -0.168 4.571 4.740 -0.000 0.000 0.185 87 N C 1.726 177.293 175.510 0.095 0.000 1.016 87 N CA 1.104 54.192 53.050 0.064 0.000 0.863 87 N CB -0.665 37.852 38.487 0.051 0.000 0.983 87 N HN 0.242 nan 8.380 nan 0.000 0.429 88 E N 1.001 121.264 120.200 0.105 0.000 2.047 88 E HA -0.002 4.348 4.350 -0.000 0.000 0.191 88 E C 1.984 178.740 176.600 0.260 0.000 0.987 88 E CA 0.509 57.004 56.400 0.159 0.000 0.799 88 E CB -0.356 29.431 29.700 0.145 0.000 0.752 88 E HN 0.207 nan 8.360 nan 0.000 0.449 89 L N 0.668 122.006 121.223 0.192 0.000 1.989 89 L HA -0.225 4.115 4.340 -0.000 0.000 0.211 89 L C 2.545 179.592 176.870 0.296 0.000 1.071 89 L CA 2.165 57.123 54.840 0.198 0.000 0.749 89 L CB -0.440 41.632 42.059 0.021 0.000 0.890 89 L HN 0.380 nan 8.230 nan 0.000 0.431 90 E N -0.247 120.065 120.200 0.187 0.000 2.072 90 E HA -0.297 4.053 4.350 -0.000 0.000 0.191 90 E C 2.263 179.005 176.600 0.238 0.000 0.985 90 E CA 1.139 57.660 56.400 0.202 0.000 0.801 90 E CB 0.028 29.799 29.700 0.119 0.000 0.750 90 E HN 0.324 nan 8.360 nan 0.000 0.452 91 R N -0.189 120.417 120.500 0.177 0.000 2.083 91 R HA -0.143 4.197 4.340 -0.000 0.000 0.237 91 R C 2.374 178.737 176.300 0.105 0.000 1.137 91 R CA 1.894 58.066 56.100 0.120 0.000 0.951 91 R CB -0.662 29.690 30.300 0.087 0.000 0.851 91 R HN 0.232 nan 8.270 nan 0.000 0.434 92 G N -0.179 108.712 108.800 0.153 0.000 2.442 92 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.219 92 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.219 92 G C 1.252 176.210 174.900 0.097 0.000 1.141 92 G CA 0.668 45.731 45.100 -0.062 0.000 0.763 92 G HN 0.402 nan 8.290 nan 0.000 0.554 93 F N 2.188 122.246 119.950 0.181 0.000 2.113 93 F HA -0.037 4.490 4.527 -0.000 0.000 0.297 93 F C 2.404 178.237 175.800 0.055 0.000 1.103 93 F CA 1.535 59.620 58.000 0.141 0.000 1.248 93 F CB -0.191 38.895 39.000 0.143 0.000 0.999 93 F HN 0.048 nan 8.300 nan 0.000 0.475 94 N N 0.741 119.496 118.700 0.091 0.000 2.166 94 N HA -0.169 4.570 4.740 -0.000 0.000 0.186 94 N C 1.467 176.917 175.510 -0.100 0.000 1.019 94 N CA 1.606 54.635 53.050 -0.035 0.000 0.856 94 N CB -0.534 37.985 38.487 0.053 0.000 0.993 94 N HN 0.499 nan 8.380 nan 0.000 0.426 95 E N -0.296 119.857 120.200 -0.079 0.000 2.511 95 E HA 0.115 4.465 4.350 -0.000 0.000 0.196 95 E C 0.645 177.165 176.600 -0.132 0.000 1.066 95 E CA 0.178 56.519 56.400 -0.098 0.000 0.871 95 E CB -0.074 29.570 29.700 -0.093 0.000 0.863 95 E HN 0.385 nan 8.360 nan 0.000 0.520 96 G N 0.772 109.468 108.800 -0.173 0.000 2.160 96 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.251 96 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.251 96 G C 0.844 175.660 174.900 -0.140 0.000 1.008 96 G CA 0.447 45.443 45.100 -0.173 0.000 0.724 96 G HN 0.249 nan 8.290 nan 0.000 0.514 97 V N -0.790 119.023 119.914 -0.168 0.000 2.341 97 V HA 0.307 4.427 4.120 -0.000 0.000 0.240 97 V C 1.396 177.407 176.094 -0.140 0.000 1.035 97 V CA 1.210 63.368 62.300 -0.236 0.000 1.033 97 V CB -0.287 31.274 31.823 -0.437 0.000 0.678 97 V HN 0.315 nan 8.190 nan 0.000 0.464 98 F N 0.716 120.723 119.950 0.094 0.000 2.424 98 F HA 0.249 4.776 4.527 -0.000 0.000 0.356 98 F C 1.476 177.409 175.800 0.221 0.000 1.110 98 F CA -0.339 57.756 58.000 0.158 0.000 1.161 98 F CB 1.273 40.392 39.000 0.199 0.000 1.115 98 F HN -0.096 nan 8.300 nan 0.000 0.507 99 T N 2.184 116.967 114.554 0.382 0.000 2.978 99 T HA 0.254 4.604 4.350 -0.000 0.000 0.262 99 T C 0.589 175.552 174.700 0.439 0.000 1.063 99 T CA 0.817 63.135 62.100 0.364 0.000 1.140 99 T CB 0.148 69.168 68.868 0.254 0.000 0.886 99 T HN 0.655 nan 8.240 nan 0.000 0.470 100 A N -0.162 122.865 122.820 0.345 0.000 2.581 100 A HA 0.883 5.202 4.320 -0.000 0.000 0.290 100 A C -1.369 176.259 177.584 0.073 0.000 1.119 100 A CA -0.426 51.740 52.037 0.215 0.000 0.670 100 A CB 0.713 19.872 19.000 0.266 0.000 1.280 100 A HN 0.341 nan 8.150 nan 0.000 0.425 104 Y N 5.689 125.860 120.300 -0.214 0.000 2.353 104 Y HA 0.554 5.104 4.550 -0.000 0.000 0.340 104 Y C -1.996 173.827 175.900 -0.128 0.000 0.972 104 Y CA -2.101 55.880 58.100 -0.197 0.000 1.157 104 Y CB 1.339 39.615 38.460 -0.308 0.000 1.157 104 Y HN 0.421 nan 8.280 nan 0.000 0.495 105 P HA 0.022 nan 4.420 nan 0.000 0.268 105 P C -0.592 176.740 177.300 0.054 0.000 1.204 105 P CA -0.138 63.008 63.100 0.075 0.000 0.768 105 P CB 0.672 32.434 31.700 0.103 0.000 0.842 106 A N 4.039 126.891 122.820 0.053 0.000 2.566 106 A HA 0.003 4.322 4.320 -0.000 0.000 0.245 106 A C 0.977 178.565 177.584 0.006 0.000 1.056 106 A CA 0.294 52.352 52.037 0.035 0.000 0.757 106 A CB -0.989 18.030 19.000 0.030 0.000 0.979 106 A HN 0.760 nan 8.150 nan 0.000 0.508 107 N N -0.013 118.678 118.700 -0.015 0.000 2.878 107 N HA -0.256 4.484 4.740 -0.000 0.000 0.247 107 N C 0.906 176.393 175.510 -0.040 0.000 1.021 107 N CA 1.389 54.418 53.050 -0.034 0.000 0.873 107 N CB -1.556 36.911 38.487 -0.034 0.000 1.128 107 N HN 1.052 nan 8.380 nan 0.000 0.571 108 A N -0.680 122.108 122.820 -0.053 0.000 2.067 108 A HA 0.151 4.471 4.320 -0.000 0.000 0.217 108 A C 1.325 178.827 177.584 -0.137 0.000 1.156 108 A CA 2.186 54.176 52.037 -0.077 0.000 0.683 108 A CB 0.347 19.288 19.000 -0.099 0.000 0.808 108 A HN 0.460 nan 8.150 nan 0.000 0.455 109 T N -3.114 111.343 114.554 -0.161 0.000 2.637 109 T HA 0.365 4.715 4.350 -0.000 0.000 0.303 109 T C -0.859 173.768 174.700 -0.122 0.000 1.288 109 T CA 0.057 62.065 62.100 -0.154 0.000 1.040 109 T CB 0.631 69.347 68.868 -0.253 0.000 1.644 109 T HN 0.000 nan 8.240 nan 0.000 0.480 110 T N 3.769 118.265 114.554 -0.096 0.000 2.871 110 T HA 0.170 4.520 4.350 -0.000 0.000 0.296 110 T C 0.140 174.759 174.700 -0.135 0.000 0.998 110 T CA 0.482 62.539 62.100 -0.071 0.000 1.162 110 T CB -0.470 68.384 68.868 -0.023 0.000 0.947 110 T HN 0.664 nan 8.240 nan 0.000 0.536 111 N N 1.608 120.264 118.700 -0.075 0.000 2.705 111 N HA -0.163 4.577 4.740 -0.000 0.000 0.255 111 N C 0.709 176.190 175.510 -0.048 0.000 1.008 111 N CA 1.146 54.163 53.050 -0.055 0.000 0.742 111 N CB -1.221 37.235 38.487 -0.052 0.000 0.906 111 N HN 0.831 nan 8.380 nan 0.000 0.541 112 S N -3.128 112.536 115.700 -0.059 0.000 2.650 112 S HA 0.150 4.620 4.470 -0.000 0.000 0.240 112 S C 1.479 176.104 174.600 0.042 0.000 1.007 112 S CA 0.276 58.466 58.200 -0.017 0.000 0.984 112 S CB 0.342 63.465 63.200 -0.128 0.000 0.910 112 S HN 0.346 nan 8.310 nan 0.000 0.509 113 S N 1.266 116.954 115.700 -0.020 0.000 2.447 113 S HA -0.085 4.385 4.470 -0.000 0.000 0.233 113 S C 1.054 175.532 174.600 -0.203 0.000 1.006 113 S CA 0.804 58.919 58.200 -0.142 0.000 0.957 113 S CB -0.846 62.209 63.200 -0.242 0.000 0.773 113 S HN 0.765 nan 8.310 nan 0.000 0.507 114 H N 1.308 120.443 119.070 0.108 0.000 2.529 114 H HA 0.463 5.018 4.556 -0.000 0.000 0.277 114 H C 1.502 177.009 175.328 0.297 0.000 1.004 114 H CA 0.020 56.160 56.048 0.154 0.000 1.167 114 H CB -0.238 29.562 29.762 0.064 0.000 1.445 114 H HN 0.510 nan 8.280 nan 0.000 0.554 115 G N 0.275 109.265 108.800 0.316 0.000 2.583 115 G HA2 0.209 4.169 3.960 -0.000 0.000 0.275 115 G HA3 0.209 4.169 3.960 -0.000 0.000 0.275 115 G C -0.241 174.730 174.900 0.118 0.000 1.342 115 G CA -0.520 44.690 45.100 0.185 0.000 1.030 115 G HN 0.122 nan 8.290 nan 0.000 0.520 116 V N -0.299 119.652 119.914 0.063 0.000 2.583 116 V HA 0.199 4.319 4.120 -0.000 0.000 0.287 116 V C 1.310 177.438 176.094 0.056 0.000 1.051 116 V CA 0.145 62.476 62.300 0.052 0.000 1.010 116 V CB 1.328 33.166 31.823 0.026 0.000 0.988 116 V HN 0.857 nan 8.190 nan 0.000 0.478 117 T N 2.459 117.042 114.554 0.049 0.000 2.983 117 T HA 0.078 4.428 4.350 -0.000 0.000 0.250 117 T C 0.586 175.309 174.700 0.040 0.000 1.037 117 T CA 0.970 63.096 62.100 0.043 0.000 1.142 117 T CB 0.213 69.102 68.868 0.035 0.000 0.876 117 T HN 0.807 nan 8.240 nan 0.000 0.455 118 S N -0.320 115.399 115.700 0.031 0.000 2.546 118 S HA 0.500 4.969 4.470 -0.000 0.000 0.274 118 S C 0.819 175.426 174.600 0.012 0.000 1.121 118 S CA -0.793 57.419 58.200 0.020 0.000 0.887 118 S CB 1.694 64.901 63.200 0.012 0.000 1.094 118 S HN -0.126 nan 8.310 nan 0.000 0.474 119 V N 1.334 121.247 119.914 -0.002 0.000 2.324 119 V HA -0.194 3.925 4.120 -0.000 0.000 0.250 119 V C 2.095 178.180 176.094 -0.015 0.000 1.060 119 V CA 2.429 64.720 62.300 -0.015 0.000 1.042 119 V CB -0.856 30.942 31.823 -0.042 0.000 0.650 119 V HN 0.919 nan 8.190 nan 0.000 0.450 120 D N 0.270 120.662 120.400 -0.014 0.000 2.123 120 D HA -0.129 4.511 4.640 -0.000 0.000 0.196 120 D C 2.194 178.491 176.300 -0.004 0.000 0.992 120 D CA 1.621 55.615 54.000 -0.011 0.000 0.833 120 D CB -0.345 40.449 40.800 -0.009 0.000 0.954 120 D HN 0.450 nan 8.370 nan 0.000 0.455 121 A N 0.590 123.411 122.820 0.003 0.000 2.070 121 A HA -0.092 4.228 4.320 -0.000 0.000 0.220 121 A C 1.965 179.553 177.584 0.007 0.000 1.159 121 A CA 0.974 53.016 52.037 0.008 0.000 0.656 121 A CB -0.652 18.358 19.000 0.016 0.000 0.800 121 A HN 0.461 nan 8.150 nan 0.000 0.453 122 I N -5.687 114.884 120.570 0.001 0.000 3.877 122 I HA 0.250 4.420 4.170 -0.000 0.000 0.332 122 I C 1.323 177.433 176.117 -0.013 0.000 1.525 122 I CA -0.299 60.999 61.300 -0.003 0.000 1.146 122 I CB 0.273 38.270 38.000 -0.005 0.000 1.137 122 I HN -0.100 nan 8.210 nan 0.000 0.424 123 M N 1.869 121.462 119.600 -0.012 0.000 2.080 123 M HA -0.020 4.459 4.480 -0.000 0.000 0.260 123 M C -0.312 175.977 176.300 -0.018 0.000 1.068 123 M CA 2.046 57.336 55.300 -0.017 0.000 1.109 123 M CB -2.095 30.496 32.600 -0.015 0.000 1.342 123 M HN 0.192 nan 8.290 nan 0.000 0.405 124 P HA -0.089 nan 4.420 nan 0.000 0.215 124 P C 1.931 179.220 177.300 -0.018 0.000 1.153 124 P CA 1.083 64.175 63.100 -0.012 0.000 0.853 124 P CB -0.103 31.594 31.700 -0.004 0.000 0.788 125 V N -0.468 119.434 119.914 -0.019 0.000 2.295 125 V HA -0.223 3.897 4.120 -0.000 0.000 0.246 125 V C 2.451 178.517 176.094 -0.048 0.000 1.049 125 V CA 1.665 63.947 62.300 -0.030 0.000 1.024 125 V CB -1.256 30.550 31.823 -0.028 0.000 0.648 125 V HN 0.063 nan 8.190 nan 0.000 0.447 126 L N -0.414 120.782 121.223 -0.045 0.000 2.083 126 L HA -0.183 4.157 4.340 -0.000 0.000 0.209 126 L C 2.551 179.387 176.870 -0.057 0.000 1.083 126 L CA 1.587 56.394 54.840 -0.055 0.000 0.752 126 L CB -0.646 41.386 42.059 -0.045 0.000 0.899 126 L HN 0.402 nan 8.230 nan 0.000 0.433 127 E N -0.177 119.997 120.200 -0.045 0.000 2.106 127 E HA -0.247 4.103 4.350 -0.000 0.000 0.192 127 E C 2.221 178.790 176.600 -0.050 0.000 0.984 127 E CA 0.806 57.181 56.400 -0.042 0.000 0.806 127 E CB -0.015 29.667 29.700 -0.029 0.000 0.750 127 E HN 0.219 nan 8.360 nan 0.000 0.458 128 R N 0.965 121.435 120.500 -0.050 0.000 2.081 128 R HA -0.073 4.267 4.340 -0.000 0.000 0.235 128 R C 2.084 178.322 176.300 -0.103 0.000 1.131 128 R CA 1.451 57.516 56.100 -0.057 0.000 0.960 128 R CB -0.195 30.081 30.300 -0.040 0.000 0.856 128 R HN 0.135 nan 8.270 nan 0.000 0.436 129 M N -0.130 119.396 119.600 -0.124 0.000 2.086 129 M HA -0.153 4.327 4.480 -0.000 0.000 0.261 129 M C 2.254 178.451 176.300 -0.172 0.000 1.067 129 M CA 2.043 57.230 55.300 -0.189 0.000 1.116 129 M CB -0.421 32.081 32.600 -0.164 0.000 1.348 129 M HN 0.280 nan 8.290 nan 0.000 0.407 130 E N 0.898 121.029 120.200 -0.115 0.000 2.058 130 E HA -0.231 4.119 4.350 -0.000 0.000 0.194 130 E C 1.910 178.457 176.600 -0.088 0.000 0.997 130 E CA 1.431 57.775 56.400 -0.093 0.000 0.801 130 E CB 0.081 29.742 29.700 -0.065 0.000 0.746 130 E HN 0.416 nan 8.360 nan 0.000 0.450 131 K N 0.324 120.679 120.400 -0.076 0.000 2.063 131 K HA -0.163 4.157 4.320 -0.000 0.000 0.208 131 K C 2.318 178.883 176.600 -0.058 0.000 1.048 131 K CA 1.793 58.047 56.287 -0.055 0.000 0.928 131 K CB -0.311 32.166 32.500 -0.039 0.000 0.713 131 K HN 0.443 nan 8.250 nan 0.000 0.442 132 I N -3.702 116.807 120.570 -0.101 0.000 3.603 132 I HA 0.224 4.394 4.170 -0.000 0.000 0.297 132 I C 0.811 176.859 176.117 -0.115 0.000 1.269 132 I CA 0.587 61.834 61.300 -0.089 0.000 1.361 132 I CB 0.267 38.189 38.000 -0.130 0.000 1.063 132 I HN 0.219 nan 8.210 nan 0.000 0.448 133 G N 2.503 111.200 108.800 -0.171 0.000 2.132 133 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.228 133 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.228 133 G C 0.083 174.844 174.900 -0.230 0.000 1.000 133 G CA 0.313 45.329 45.100 -0.140 0.000 0.693 133 G HN 0.542 nan 8.290 nan 0.000 0.515 134 M N 1.995 121.315 119.600 -0.467 0.000 2.120 134 M HA 0.464 4.944 4.480 -0.000 0.000 0.354 134 M C -1.924 174.237 176.300 -0.233 0.000 1.287 134 M CA -2.071 52.920 55.300 -0.514 0.000 1.103 134 M CB 1.024 33.142 32.600 -0.804 0.000 1.623 134 M HN 0.015 nan 8.290 nan 0.000 0.471 135 P HA 0.107 nan 4.420 nan 0.000 0.271 135 P C -1.300 175.962 177.300 -0.063 0.000 1.218 135 P CA -0.392 62.636 63.100 -0.120 0.000 0.780 135 P CB 0.655 32.230 31.700 -0.208 0.000 0.901 136 L N 4.012 125.209 121.223 -0.043 0.000 2.272 136 L HA 0.345 4.685 4.340 -0.000 0.000 0.289 136 L C -0.748 176.109 176.870 -0.022 0.000 1.032 136 L CA -0.347 54.467 54.840 -0.044 0.000 0.810 136 L CB 0.235 42.264 42.059 -0.050 0.000 1.205 136 L HN 0.186 nan 8.230 nan 0.000 0.422 137 L N 6.181 127.378 121.223 -0.043 0.000 2.282 137 L HA 0.595 4.935 4.340 -0.000 0.000 0.288 137 L C -0.717 176.073 176.870 -0.133 0.000 1.033 137 L CA -0.887 53.922 54.840 -0.053 0.000 0.807 137 L CB 1.551 43.585 42.059 -0.042 0.000 1.209 137 L HN 0.302 nan 8.230 nan 0.000 0.423 138 V N 1.737 121.576 119.914 -0.124 0.000 2.444 138 V HA 0.177 4.297 4.120 -0.000 0.000 0.294 138 V C -0.365 175.621 176.094 -0.181 0.000 1.022 138 V CA -0.641 61.559 62.300 -0.168 0.000 0.850 138 V CB 1.536 33.255 31.823 -0.173 0.000 0.992 138 V HN 0.684 nan 8.190 nan 0.000 0.426 139 H N 3.578 122.482 119.070 -0.276 0.000 3.004 139 H HA 0.477 5.033 4.556 -0.000 0.000 0.267 139 H C 0.749 175.843 175.328 -0.390 0.000 1.165 139 H CA 0.029 55.994 56.048 -0.137 0.000 1.450 139 H CB 0.713 30.484 29.762 0.016 0.000 1.488 139 H HN 0.789 nan 8.280 nan 0.000 0.478 140 G N 5.212 113.692 108.800 -0.533 0.000 2.977 140 G HA2 0.198 4.158 3.960 -0.000 0.000 0.306 140 G HA3 0.198 4.158 3.960 -0.000 0.000 0.306 140 G C -0.673 173.696 174.900 -0.886 0.000 0.885 140 G CA -0.491 43.784 45.100 -1.376 0.000 1.649 140 G HN 0.707 nan 8.290 nan 0.000 0.514 141 E N 0.511 120.311 120.200 -0.667 0.000 2.308 141 E HA 0.336 4.685 4.350 -0.000 0.000 0.275 141 E C -0.116 176.571 176.600 0.144 0.000 0.890 141 E CA -0.925 55.428 56.400 -0.079 0.000 0.754 141 E CB 2.957 32.709 29.700 0.087 0.000 1.207 141 E HN 0.296 nan 8.360 nan 0.000 0.426 142 V N -0.189 119.889 119.914 0.274 0.000 3.133 142 V HA 0.425 4.545 4.120 -0.000 0.000 0.305 142 V C 0.719 176.906 176.094 0.154 0.000 1.084 142 V CA 0.346 62.794 62.300 0.247 0.000 1.089 142 V CB 1.205 33.152 31.823 0.207 0.000 1.073 142 V HN 0.983 nan 8.190 nan 0.000 0.477 143 T N -2.625 112.012 114.554 0.139 0.000 3.058 143 T HA 0.178 4.528 4.350 -0.000 0.000 0.278 143 T C 0.662 175.415 174.700 0.087 0.000 0.974 143 T CA 0.101 62.256 62.100 0.091 0.000 0.893 143 T CB -0.605 68.299 68.868 0.059 0.000 1.138 143 T HN 0.922 nan 8.240 nan 0.000 0.529 144 H N 1.760 120.856 119.070 0.043 0.000 3.034 144 H HA 0.365 4.920 4.556 -0.000 0.000 0.324 144 H C 1.611 176.955 175.328 0.027 0.000 1.015 144 H CA 0.729 56.796 56.048 0.031 0.000 1.429 144 H CB 1.257 31.036 29.762 0.029 0.000 1.429 144 H HN 0.320 nan 8.280 nan 0.000 0.585 145 A N 4.547 127.295 122.820 -0.119 0.000 1.978 145 A HA -0.183 4.137 4.320 -0.000 0.000 0.220 145 A C 1.706 179.368 177.584 0.130 0.000 1.170 145 A CA 1.747 53.782 52.037 -0.004 0.000 0.636 145 A CB -0.005 18.942 19.000 -0.088 0.000 0.810 145 A HN 0.751 nan 8.150 nan 0.000 0.448 146 D N -0.629 119.958 120.400 0.312 0.000 2.340 146 D HA 0.158 4.797 4.640 -0.000 0.000 0.220 146 D C 0.226 176.607 176.300 0.136 0.000 1.039 146 D CA 0.189 54.308 54.000 0.198 0.000 0.866 146 D CB -0.008 40.903 40.800 0.185 0.000 0.913 146 D HN 0.452 nan 8.370 nan 0.000 0.523 147 I N 1.544 122.204 120.570 0.150 0.000 2.371 147 I HA -0.004 4.165 4.170 -0.000 0.000 0.290 147 I C 0.854 177.026 176.117 0.092 0.000 1.028 147 I CA -0.515 60.844 61.300 0.100 0.000 1.345 147 I CB 0.987 39.047 38.000 0.100 0.000 1.407 147 I HN -0.199 nan 8.210 nan 0.000 0.501 148 D N 6.215 126.672 120.400 0.094 0.000 2.493 148 D HA -0.059 4.581 4.640 -0.000 0.000 0.240 148 D C 1.237 177.597 176.300 0.099 0.000 1.142 148 D CA 0.220 54.289 54.000 0.116 0.000 0.872 148 D CB 1.060 41.951 40.800 0.152 0.000 1.173 148 D HN 0.596 nan 8.370 nan 0.000 0.467 149 I N 3.724 124.320 120.570 0.042 0.000 2.236 149 I HA -0.330 3.839 4.170 -0.000 0.000 0.249 149 I C 1.411 177.426 176.117 -0.170 0.000 1.102 149 I CA 1.373 62.609 61.300 -0.106 0.000 1.365 149 I CB -0.028 37.827 38.000 -0.243 0.000 1.051 149 I HN 0.411 nan 8.210 nan 0.000 0.420 150 F N 0.634 120.603 119.950 0.033 0.000 2.502 150 F HA -0.133 4.394 4.527 -0.000 0.000 0.298 150 F C 1.736 177.530 175.800 -0.011 0.000 1.111 150 F CA 0.735 58.740 58.000 0.009 0.000 1.445 150 F CB -0.310 38.704 39.000 0.022 0.000 1.081 150 F HN 0.141 nan 8.300 nan 0.000 0.558 151 D N -0.705 119.786 120.400 0.153 0.000 2.349 151 D HA 0.053 4.693 4.640 -0.000 0.000 0.214 151 D C 2.004 178.347 176.300 0.071 0.000 1.063 151 D CA 0.241 54.301 54.000 0.099 0.000 0.847 151 D CB -0.130 40.729 40.800 0.098 0.000 0.933 151 D HN 0.229 nan 8.370 nan 0.000 0.513 152 R N 0.524 121.057 120.500 0.055 0.000 2.115 152 R HA -0.056 4.284 4.340 -0.000 0.000 0.226 152 R C 1.974 178.332 176.300 0.097 0.000 1.100 152 R CA 0.772 56.917 56.100 0.074 0.000 0.980 152 R CB 0.096 30.428 30.300 0.053 0.000 0.875 152 R HN 0.251 nan 8.270 nan 0.000 0.445 153 E N 0.939 121.169 120.200 0.049 0.000 2.028 153 E HA -0.173 4.177 4.350 -0.000 0.000 0.191 153 E C 1.975 178.662 176.600 0.145 0.000 0.988 153 E CA 1.212 57.658 56.400 0.077 0.000 0.799 153 E CB -0.055 29.628 29.700 -0.028 0.000 0.755 153 E HN 0.314 nan 8.360 nan 0.000 0.447 154 A N 1.430 124.293 122.820 0.072 0.000 1.908 154 A HA -0.184 4.136 4.320 -0.000 0.000 0.218 154 A C 2.159 179.791 177.584 0.079 0.000 1.181 154 A CA 1.454 53.532 52.037 0.068 0.000 0.627 154 A CB -0.513 18.514 19.000 0.044 0.000 0.818 154 A HN 0.180 nan 8.150 nan 0.000 0.445 155 R N -1.904 118.650 120.500 0.090 0.000 2.189 155 R HA -0.055 4.285 4.340 -0.000 0.000 0.223 155 R C 1.847 178.195 176.300 0.079 0.000 1.092 155 R CA 1.123 57.264 56.100 0.069 0.000 0.989 155 R CB -0.670 29.672 30.300 0.070 0.000 0.876 155 R HN 0.646 nan 8.270 nan 0.000 0.457 156 F N 1.693 121.635 119.950 -0.014 0.000 2.186 156 F HA -0.079 4.447 4.527 -0.000 0.000 0.299 156 F C 2.065 177.793 175.800 -0.120 0.000 1.090 156 F CA 0.974 58.946 58.000 -0.047 0.000 1.307 156 F CB -0.095 38.891 39.000 -0.025 0.000 1.019 156 F HN -0.172 nan 8.300 nan 0.000 0.489 157 I N 0.728 121.297 120.570 -0.003 0.000 2.127 157 I HA -0.330 3.840 4.170 -0.000 0.000 0.241 157 I C 2.319 178.244 176.117 -0.321 0.000 1.075 157 I CA 2.186 63.335 61.300 -0.251 0.000 1.334 157 I CB -0.639 37.209 38.000 -0.252 0.000 1.040 157 I HN 0.269 nan 8.210 nan 0.000 0.405 158 E N 0.635 120.721 120.200 -0.189 0.000 2.112 158 E HA -0.130 4.219 4.350 -0.000 0.000 0.190 158 E C 2.072 178.575 176.600 -0.162 0.000 0.979 158 E CA 1.328 57.645 56.400 -0.137 0.000 0.814 158 E CB -0.309 29.350 29.700 -0.068 0.000 0.762 158 E HN 0.484 nan 8.360 nan 0.000 0.460 159 S N 0.029 115.612 115.700 -0.195 0.000 2.458 159 S HA 0.047 4.517 4.470 -0.000 0.000 0.223 159 S C 1.785 176.207 174.600 -0.296 0.000 1.019 159 S CA 0.544 58.630 58.200 -0.191 0.000 0.937 159 S CB 0.361 63.482 63.200 -0.132 0.000 0.788 159 S HN 0.174 nan 8.310 nan 0.000 0.511 160 V N 0.116 119.708 119.914 -0.537 0.000 3.161 160 V HA 0.278 4.398 4.120 -0.000 0.000 0.221 160 V C 2.111 177.829 176.094 -0.627 0.000 1.296 160 V CA 0.688 62.574 62.300 -0.691 0.000 1.306 160 V CB -0.389 30.697 31.823 -1.228 0.000 1.171 160 V HN 0.384 nan 8.190 nan 0.000 0.513 161 M N 1.224 120.342 119.600 -0.803 0.000 2.065 161 M HA -0.156 4.323 4.480 -0.000 0.000 0.259 161 M C 1.974 178.166 176.300 -0.180 0.000 1.069 161 M CA 2.417 57.466 55.300 -0.420 0.000 1.110 161 M CB -0.401 31.962 32.600 -0.396 0.000 1.328 161 M HN 0.385 nan 8.290 nan 0.000 0.405 162 E N -0.425 119.676 120.200 -0.165 0.000 2.028 162 E HA -0.093 4.257 4.350 -0.000 0.000 0.191 162 E C -0.732 175.853 176.600 -0.025 0.000 0.988 162 E CA 1.767 58.173 56.400 0.010 0.000 0.799 162 E CB -1.532 28.189 29.700 0.034 0.000 0.755 162 E HN 0.321 nan 8.360 nan 0.000 0.447 163 P HA -0.155 nan 4.420 nan 0.000 0.216 163 P C 1.539 178.800 177.300 -0.064 0.000 1.153 163 P CA 1.084 64.141 63.100 -0.071 0.000 0.858 163 P CB -0.130 31.510 31.700 -0.099 0.000 0.789 164 L N -0.232 120.936 121.223 -0.091 0.000 2.012 164 L HA -0.141 4.199 4.340 -0.000 0.000 0.210 164 L C 2.305 179.155 176.870 -0.034 0.000 1.073 164 L CA 1.949 56.748 54.840 -0.069 0.000 0.748 164 L CB -0.843 41.163 42.059 -0.089 0.000 0.891 164 L HN -0.194 nan 8.230 nan 0.000 0.431 165 R N -1.076 119.417 120.500 -0.012 0.000 2.115 165 R HA -0.086 4.254 4.340 -0.000 0.000 0.230 165 R C 2.151 178.456 176.300 0.009 0.000 1.111 165 R CA 0.943 57.052 56.100 0.015 0.000 0.976 165 R CB -0.281 30.056 30.300 0.062 0.000 0.870 165 R HN 0.517 nan 8.270 nan 0.000 0.445 166 Q N 0.273 120.076 119.800 0.005 0.000 2.167 166 Q HA -0.133 4.207 4.340 -0.000 0.000 0.202 166 Q C 1.953 177.947 176.000 -0.010 0.000 0.970 166 Q CA 1.194 56.997 55.803 0.000 0.000 0.855 166 Q CB -0.132 28.605 28.738 -0.001 0.000 0.911 166 Q HN 0.307 nan 8.270 nan 0.000 0.438 167 R N -0.040 120.450 120.500 -0.017 0.000 2.127 167 R HA 0.000 4.340 4.340 -0.000 0.000 0.217 167 R C -0.037 176.251 176.300 -0.020 0.000 1.074 167 R CA 0.455 56.543 56.100 -0.020 0.000 0.991 167 R CB 0.319 30.603 30.300 -0.027 0.000 0.895 167 R HN 0.041 nan 8.270 nan 0.000 0.450 168 L N 1.573 122.784 121.223 -0.021 0.000 2.445 168 L HA 0.247 4.587 4.340 -0.000 0.000 0.252 168 L C 0.920 177.779 176.870 -0.018 0.000 1.105 168 L CA -0.281 54.545 54.840 -0.023 0.000 0.943 168 L CB 1.654 43.695 42.059 -0.030 0.000 1.277 168 L HN 0.076 nan 8.230 nan 0.000 0.465 169 T N -2.585 111.959 114.554 -0.016 0.000 3.007 169 T HA -0.076 4.274 4.350 -0.000 0.000 0.270 169 T C 1.431 176.121 174.700 -0.016 0.000 1.107 169 T CA 1.050 63.142 62.100 -0.012 0.000 1.118 169 T CB 0.152 69.013 68.868 -0.011 0.000 0.889 169 T HN 0.445 nan 8.240 nan 0.000 0.506 170 A N 0.162 122.967 122.820 -0.026 0.000 2.348 170 A HA 0.562 4.882 4.320 -0.000 0.000 0.224 170 A C 0.676 178.231 177.584 -0.047 0.000 1.227 170 A CA -0.522 51.494 52.037 -0.036 0.000 0.885 170 A CB -0.228 18.748 19.000 -0.040 0.000 0.933 170 A HN 0.469 nan 8.150 nan 0.000 0.506 171 L N 1.076 122.276 121.223 -0.038 0.000 2.410 171 L HA 0.227 4.566 4.340 -0.000 0.000 0.273 171 L C -0.008 176.846 176.870 -0.026 0.000 1.152 171 L CA 0.298 55.111 54.840 -0.045 0.000 0.855 171 L CB 0.288 42.326 42.059 -0.036 0.000 1.129 171 L HN 0.158 nan 8.230 nan 0.000 0.463 172 K N 4.320 124.688 120.400 -0.054 0.000 2.258 172 K HA 0.544 4.864 4.320 -0.000 0.000 0.284 172 K C -1.163 175.487 176.600 0.083 0.000 1.051 172 K CA -0.544 55.735 56.287 -0.015 0.000 0.923 172 K CB 1.403 33.764 32.500 -0.232 0.000 1.046 172 K HN 0.419 nan 8.250 nan 0.000 0.474 173 V N 3.336 123.379 119.914 0.214 0.000 2.638 173 V HA 0.260 4.379 4.120 -0.000 0.000 0.306 173 V C -0.594 175.577 176.094 0.128 0.000 1.052 173 V CA -1.023 61.357 62.300 0.133 0.000 0.885 173 V CB 2.083 33.950 31.823 0.074 0.000 0.999 173 V HN 0.432 nan 8.190 nan 0.000 0.424 174 V N 4.690 124.642 119.914 0.064 0.000 2.347 174 V HA 0.360 4.480 4.120 -0.000 0.000 0.280 174 V C -0.203 175.920 176.094 0.049 0.000 1.021 174 V CA -0.374 61.917 62.300 -0.015 0.000 0.847 174 V CB 1.313 33.161 31.823 0.042 0.000 0.990 174 V HN 0.783 nan 8.190 nan 0.000 0.444 175 F N 4.876 124.770 119.950 -0.092 0.000 2.512 175 F HA 0.211 4.737 4.527 -0.000 0.000 0.350 175 F C 1.081 176.796 175.800 -0.141 0.000 1.212 175 F CA -0.505 57.449 58.000 -0.076 0.000 1.099 175 F CB 0.313 39.306 39.000 -0.013 0.000 1.238 175 F HN 0.545 nan 8.300 nan 0.000 0.600 176 E N 4.077 124.353 120.200 0.127 0.000 2.390 176 E HA -0.038 4.312 4.350 -0.000 0.000 0.261 176 E C 0.151 176.619 176.600 -0.221 0.000 1.076 176 E CA -0.199 56.133 56.400 -0.112 0.000 0.905 176 E CB 0.229 29.775 29.700 -0.258 0.000 0.984 176 E HN 0.679 nan 8.360 nan 0.000 0.427 177 H N -1.041 118.010 119.070 -0.030 0.000 2.133 177 H HA -0.217 4.339 4.556 -0.000 0.000 0.319 177 H C 0.085 175.231 175.328 -0.303 0.000 0.911 177 H CA 0.389 56.338 56.048 -0.165 0.000 1.058 177 H CB -2.532 27.106 29.762 -0.207 0.000 1.594 177 H HN 0.434 nan 8.280 nan 0.000 0.331 178 I N -1.536 118.930 120.570 -0.174 0.000 2.779 178 I HA 0.378 4.548 4.170 -0.000 0.000 0.285 178 I C 1.030 176.925 176.117 -0.370 0.000 1.134 178 I CA 0.155 61.228 61.300 -0.378 0.000 1.398 178 I CB 1.447 39.125 38.000 -0.536 0.000 1.404 178 I HN 0.535 nan 8.210 nan 0.000 0.587 179 T N -0.531 113.793 114.554 -0.382 0.000 3.087 179 T HA 0.204 4.553 4.350 -0.000 0.000 0.283 179 T C 0.483 175.080 174.700 -0.172 0.000 0.956 179 T CA 0.342 62.242 62.100 -0.333 0.000 0.894 179 T CB -0.329 68.274 68.868 -0.442 0.000 1.160 179 T HN 0.919 nan 8.240 nan 0.000 0.532 180 T N -1.146 113.295 114.554 -0.188 0.000 2.907 180 T HA 0.523 4.873 4.350 -0.000 0.000 0.292 180 T C 0.739 175.473 174.700 0.056 0.000 1.043 180 T CA -0.855 61.170 62.100 -0.123 0.000 1.003 180 T CB 2.820 71.532 68.868 -0.259 0.000 1.084 180 T HN 0.005 nan 8.240 nan 0.000 0.483 181 K N 0.752 121.352 120.400 0.334 0.000 2.103 181 K HA -0.189 4.130 4.320 -0.000 0.000 0.207 181 K C 1.116 177.763 176.600 0.077 0.000 1.048 181 K CA 2.229 58.605 56.287 0.149 0.000 0.930 181 K CB -0.436 32.131 32.500 0.111 0.000 0.716 181 K HN 0.724 nan 8.250 nan 0.000 0.444 182 D N 0.212 120.672 120.400 0.099 0.000 2.104 182 D HA -0.192 4.448 4.640 -0.000 0.000 0.194 182 D C 1.809 178.132 176.300 0.040 0.000 0.994 182 D CA 1.764 55.802 54.000 0.063 0.000 0.830 182 D CB -0.098 40.735 40.800 0.055 0.000 0.959 182 D HN 0.370 nan 8.370 nan 0.000 0.452 183 A N 0.674 123.455 122.820 -0.065 0.000 1.929 183 A HA 0.135 4.455 4.320 -0.000 0.000 0.216 183 A C 2.239 179.747 177.584 -0.126 0.000 1.176 183 A CA 1.600 53.525 52.037 -0.186 0.000 0.628 183 A CB -0.862 17.732 19.000 -0.676 0.000 0.816 183 A HN 0.226 nan 8.150 nan 0.000 0.444 184 A N 0.406 123.145 122.820 -0.134 0.000 1.883 184 A HA -0.223 4.096 4.320 -0.000 0.000 0.217 184 A C 1.786 179.288 177.584 -0.137 0.000 1.186 184 A CA 2.042 53.994 52.037 -0.142 0.000 0.624 184 A CB -0.689 18.245 19.000 -0.110 0.000 0.822 184 A HN 0.442 nan 8.150 nan 0.000 0.444 185 D N -1.770 118.593 120.400 -0.062 0.000 2.097 185 D HA -0.163 4.477 4.640 -0.000 0.000 0.195 185 D C 1.711 178.003 176.300 -0.013 0.000 0.989 185 D CA 1.603 55.575 54.000 -0.048 0.000 0.827 185 D CB -0.522 40.282 40.800 0.008 0.000 0.966 185 D HN 0.579 nan 8.370 nan 0.000 0.456 186 Y N 1.370 121.641 120.300 -0.048 0.000 2.128 186 Y HA -0.238 4.312 4.550 -0.000 0.000 0.284 186 Y C 2.228 178.126 175.900 -0.003 0.000 1.154 186 Y CA 1.234 59.340 58.100 0.010 0.000 1.149 186 Y CB -0.341 38.178 38.460 0.100 0.000 0.976 186 Y HN -0.186 nan 8.280 nan 0.000 0.505 187 V N 0.650 120.571 119.914 0.012 0.000 2.323 187 V HA -0.263 3.857 4.120 -0.000 0.000 0.244 187 V C 2.515 178.453 176.094 -0.260 0.000 1.041 187 V CA 2.131 64.388 62.300 -0.071 0.000 1.025 187 V CB -0.738 31.067 31.823 -0.029 0.000 0.656 187 V HN 0.324 nan 8.190 nan 0.000 0.451 188 R N 0.271 120.464 120.500 -0.511 0.000 2.103 188 R HA -0.216 4.123 4.340 -0.000 0.000 0.242 188 R C 1.502 177.622 176.300 -0.299 0.000 1.142 188 R CA 2.169 57.801 56.100 -0.780 0.000 0.960 188 R CB -0.248 29.717 30.300 -0.558 0.000 0.858 188 R HN 0.492 nan 8.270 nan 0.000 0.439 189 D N -0.506 119.777 120.400 -0.195 0.000 2.339 189 D HA 0.100 4.740 4.640 -0.000 0.000 0.217 189 D C 0.492 176.721 176.300 -0.118 0.000 1.050 189 D CA 0.425 54.356 54.000 -0.115 0.000 0.856 189 D CB 0.364 41.105 40.800 -0.100 0.000 0.922 189 D HN 0.341 nan 8.370 nan 0.000 0.518 190 G N 0.602 109.321 108.800 -0.136 0.000 2.621 190 G HA2 0.264 4.223 3.960 -0.000 0.000 0.271 190 G HA3 0.264 4.223 3.960 -0.000 0.000 0.271 190 G C 0.467 175.361 174.900 -0.010 0.000 1.236 190 G CA -0.543 44.474 45.100 -0.139 0.000 0.958 190 G HN 0.175 nan 8.290 nan 0.000 0.512 191 N N -1.677 117.018 118.700 -0.008 0.000 2.405 191 N HA 0.091 4.831 4.740 -0.000 0.000 0.269 191 N C 1.191 176.746 175.510 0.075 0.000 1.249 191 N CA -0.069 52.999 53.050 0.030 0.000 0.974 191 N CB 0.423 38.918 38.487 0.013 0.000 1.204 191 N HN 0.701 nan 8.380 nan 0.000 0.565 192 E N -1.159 119.083 120.200 0.070 0.000 2.401 192 E HA -0.167 4.183 4.350 -0.000 0.000 0.199 192 E C 0.556 177.271 176.600 0.191 0.000 1.023 192 E CA 0.714 57.174 56.400 0.100 0.000 0.859 192 E CB -0.156 29.570 29.700 0.043 0.000 0.780 192 E HN 0.400 nan 8.360 nan 0.000 0.523 193 R N 0.434 121.026 120.500 0.154 0.000 2.317 193 R HA 0.215 4.554 4.340 -0.000 0.000 0.208 193 R C 0.101 176.608 176.300 0.344 0.000 0.914 193 R CA -0.035 56.176 56.100 0.185 0.000 1.060 193 R CB 0.017 30.355 30.300 0.062 0.000 1.015 193 R HN 0.190 nan 8.270 nan 0.000 0.498 194 L N 0.244 121.625 121.223 0.263 0.000 2.362 194 L HA 0.644 4.984 4.340 -0.000 0.000 0.275 194 L C -0.923 175.904 176.870 -0.071 0.000 0.998 194 L CA -0.552 54.364 54.840 0.127 0.000 0.820 194 L CB 1.808 43.912 42.059 0.075 0.000 1.270 194 L HN 0.020 nan 8.230 nan 0.000 0.415 195 A N 3.586 126.191 122.820 -0.358 0.000 2.524 195 A HA 1.060 5.380 4.320 -0.000 0.000 0.286 195 A C -1.368 176.005 177.584 -0.351 0.000 1.203 195 A CA -0.129 51.571 52.037 -0.561 0.000 0.736 195 A CB 1.563 19.765 19.000 -1.330 0.000 1.322 195 A HN 1.318 nan 8.150 nan 0.000 0.424 196 A N -0.620 121.894 122.820 -0.510 0.000 2.606 196 A HA 0.845 5.165 4.320 -0.000 0.000 0.293 196 A C -0.289 176.902 177.584 -0.656 0.000 1.082 196 A CA 0.164 51.970 52.037 -0.385 0.000 0.685 196 A CB 1.004 19.891 19.000 -0.188 0.000 1.284 196 A HN 1.983 nan 8.150 nan 0.000 0.408 197 T N -0.956 113.390 114.554 -0.346 0.000 2.940 197 T HA 0.829 5.179 4.350 -0.000 0.000 0.288 197 T C -0.408 174.283 174.700 -0.013 0.000 1.033 197 T CA -0.546 61.433 62.100 -0.202 0.000 1.033 197 T CB 0.981 69.873 68.868 0.038 0.000 1.079 197 T HN 0.589 nan 8.240 nan 0.000 0.496 198 I N 1.859 122.523 120.570 0.157 0.000 2.569 198 I HA 0.351 4.521 4.170 -0.000 0.000 0.290 198 I C 0.630 177.017 176.117 0.450 0.000 1.088 198 I CA -1.065 60.393 61.300 0.264 0.000 1.047 198 I CB 2.695 40.872 38.000 0.295 0.000 1.237 198 I HN 0.968 nan 8.210 nan 0.000 0.421 199 T N 1.903 116.675 114.554 0.362 0.000 2.828 199 T HA 0.294 4.644 4.350 -0.000 0.000 0.290 199 T C -1.686 173.129 174.700 0.192 0.000 1.019 199 T CA -1.381 60.902 62.100 0.306 0.000 1.031 199 T CB 1.226 70.214 68.868 0.200 0.000 1.001 199 T HN 0.392 nan 8.240 nan 0.000 0.531 200 P HA -0.160 nan 4.420 nan 0.000 0.217 200 P C 1.747 178.947 177.300 -0.166 0.000 1.151 200 P CA 1.167 64.024 63.100 -0.405 0.000 0.828 200 P CB -0.016 31.343 31.700 -0.568 0.000 0.788 201 Q N 0.345 120.008 119.800 -0.229 0.000 2.124 201 Q HA -0.201 4.138 4.340 -0.000 0.000 0.202 201 Q C 1.641 177.592 176.000 -0.081 0.000 0.977 201 Q CA 1.766 57.511 55.803 -0.096 0.000 0.850 201 Q CB -1.664 26.900 28.738 -0.290 0.000 0.901 201 Q HN 0.414 nan 8.270 nan 0.000 0.429 202 H N 0.296 119.387 119.070 0.035 0.000 2.529 202 H HA 0.170 4.726 4.556 -0.000 0.000 0.277 202 H C 1.945 177.297 175.328 0.040 0.000 0.999 202 H CA 0.836 56.918 56.048 0.056 0.000 1.256 202 H CB 0.230 30.010 29.762 0.031 0.000 1.402 202 H HN 0.114 nan 8.280 nan 0.000 0.566 203 L N -0.696 120.585 121.223 0.096 0.000 2.162 203 L HA -0.029 4.311 4.340 -0.000 0.000 0.205 203 L C 1.843 178.662 176.870 -0.085 0.000 1.086 203 L CA 0.873 55.724 54.840 0.019 0.000 0.778 203 L CB -0.090 41.986 42.059 0.029 0.000 0.928 203 L HN 0.315 nan 8.230 nan 0.000 0.446 204 M N -1.647 117.820 119.600 -0.222 0.000 2.435 204 M HA 0.108 4.588 4.480 -0.000 0.000 0.265 204 M C -0.090 175.789 176.300 -0.702 0.000 1.104 204 M CA 1.097 56.064 55.300 -0.554 0.000 1.140 204 M CB 0.385 32.412 32.600 -0.956 0.000 1.372 204 M HN -0.034 nan 8.290 nan 0.000 0.456 205 F N -0.363 119.545 119.950 -0.071 0.000 2.620 205 F HA 0.371 4.898 4.527 -0.000 0.000 0.320 205 F C -0.121 175.780 175.800 0.168 0.000 1.069 205 F CA -1.376 56.561 58.000 -0.105 0.000 0.953 205 F CB 1.408 40.333 39.000 -0.124 0.000 1.322 205 F HN 0.020 nan 8.300 nan 0.000 0.479 206 N N -0.995 118.088 118.700 0.638 0.000 3.038 206 N HA 0.373 5.113 4.740 -0.000 0.000 0.307 206 N C 0.290 176.005 175.510 0.341 0.000 1.441 206 N CA -1.084 52.202 53.050 0.393 0.000 0.772 206 N CB 0.844 39.498 38.487 0.279 0.000 1.651 206 N HN 0.567 nan 8.380 nan 0.000 0.593 207 R N -0.606 120.039 120.500 0.242 0.000 2.159 207 R HA -0.078 4.262 4.340 -0.000 0.000 0.237 207 R C 0.373 176.741 176.300 0.114 0.000 1.131 207 R CA 1.338 57.562 56.100 0.208 0.000 0.982 207 R CB -0.844 29.598 30.300 0.237 0.000 0.868 207 R HN 0.435 nan 8.270 nan 0.000 0.453 208 N N 1.226 119.947 118.700 0.034 0.000 2.104 208 N HA -0.160 4.580 4.740 -0.000 0.000 0.190 208 N C 1.373 176.818 175.510 -0.107 0.000 1.024 208 N CA 1.656 54.657 53.050 -0.081 0.000 0.853 208 N CB -0.463 37.913 38.487 -0.184 0.000 1.008 208 N HN 0.538 nan 8.380 nan 0.000 0.424 209 H N -0.841 118.238 119.070 0.016 0.000 2.456 209 H HA 0.048 4.604 4.556 -0.000 0.000 0.296 209 H C 1.908 177.155 175.328 -0.135 0.000 1.079 209 H CA 1.066 57.059 56.048 -0.092 0.000 1.322 209 H CB 0.016 29.646 29.762 -0.218 0.000 1.388 209 H HN 0.214 nan 8.280 nan 0.000 0.538 210 M N -0.286 119.342 119.600 0.046 0.000 2.476 210 M HA 0.055 4.535 4.480 -0.000 0.000 0.262 210 M C 0.565 176.881 176.300 0.027 0.000 1.111 210 M CA 1.258 56.578 55.300 0.033 0.000 1.127 210 M CB 0.553 33.210 32.600 0.095 0.000 1.376 210 M HN 0.254 nan 8.290 nan 0.000 0.465 211 L N -1.025 120.212 121.223 0.023 0.000 2.803 211 L HA 0.279 4.619 4.340 -0.000 0.000 0.246 211 L C 0.009 176.875 176.870 -0.008 0.000 1.100 211 L CA -0.450 54.400 54.840 0.015 0.000 0.919 211 L CB 1.233 43.316 42.059 0.039 0.000 1.285 211 L HN -0.149 nan 8.230 nan 0.000 0.522 212 V N 1.201 121.101 119.914 -0.025 0.000 2.461 212 V HA 0.451 4.571 4.120 -0.000 0.000 0.275 212 V C 1.245 177.323 176.094 -0.027 0.000 1.047 212 V CA 0.708 62.988 62.300 -0.034 0.000 0.955 212 V CB 0.646 32.435 31.823 -0.058 0.000 0.988 212 V HN 0.555 nan 8.190 nan 0.000 0.471 213 G N 3.396 112.184 108.800 -0.021 0.000 2.176 213 G HA2 0.103 4.063 3.960 -0.000 0.000 0.253 213 G HA3 0.103 4.063 3.960 -0.000 0.000 0.253 213 G C 0.601 175.493 174.900 -0.014 0.000 0.979 213 G CA -0.129 44.962 45.100 -0.016 0.000 0.641 213 G HN 2.105 nan 8.290 nan 0.000 0.530 214 G N -2.559 106.232 108.800 -0.015 0.000 2.345 214 G HA2 0.485 4.444 3.960 -0.000 0.000 0.310 214 G HA3 0.485 4.444 3.960 -0.000 0.000 0.310 214 G C -0.920 173.969 174.900 -0.017 0.000 1.476 214 G CA 0.250 45.340 45.100 -0.015 0.000 0.978 214 G HN 1.606 nan 8.290 nan 0.000 0.656 215 V N 0.798 120.698 119.914 -0.024 0.000 2.432 215 V HA 0.727 4.847 4.120 -0.000 0.000 0.275 215 V C 0.314 176.387 176.094 -0.036 0.000 1.043 215 V CA -0.654 61.629 62.300 -0.030 0.000 0.925 215 V CB 0.853 32.647 31.823 -0.048 0.000 0.985 215 V HN 0.652 nan 8.190 nan 0.000 0.466 216 R N 8.028 128.514 120.500 -0.024 0.000 2.423 216 R HA 0.340 4.680 4.340 -0.000 0.000 0.293 216 R C -1.843 174.445 176.300 -0.020 0.000 1.196 216 R CA -1.646 54.444 56.100 -0.017 0.000 1.262 216 R CB 1.194 31.487 30.300 -0.011 0.000 1.116 216 R HN 0.610 nan 8.270 nan 0.000 0.566 217 P HA -0.179 nan 4.420 nan 0.000 0.221 217 P C 0.467 177.714 177.300 -0.089 0.000 1.145 217 P CA 1.213 64.229 63.100 -0.141 0.000 0.795 217 P CB 0.242 31.767 31.700 -0.293 0.000 0.775 218 H N -0.897 118.226 119.070 0.090 0.000 2.555 218 H HA 0.160 4.715 4.556 -0.000 0.000 0.269 218 H C 1.824 177.257 175.328 0.175 0.000 0.988 218 H CA 0.597 56.723 56.048 0.131 0.000 1.178 218 H CB -0.108 29.719 29.762 0.108 0.000 1.373 218 H HN 0.237 nan 8.280 nan 0.000 0.588 219 L N -0.142 121.201 121.223 0.201 0.000 2.585 219 L HA 0.023 4.363 4.340 -0.000 0.000 0.226 219 L C 0.280 177.228 176.870 0.130 0.000 1.113 219 L CA -0.186 54.749 54.840 0.160 0.000 0.876 219 L CB 0.058 42.145 42.059 0.047 0.000 1.072 219 L HN 0.101 nan 8.230 nan 0.000 0.468 220 Y N 2.246 122.553 120.300 0.011 0.000 2.480 220 Y HA 0.308 4.857 4.550 -0.000 0.000 0.341 220 Y C 0.166 176.062 175.900 -0.006 0.000 1.031 220 Y CA -1.278 56.814 58.100 -0.013 0.000 1.295 220 Y CB 0.291 38.723 38.460 -0.047 0.000 1.162 220 Y HN 0.210 nan 8.280 nan 0.000 0.523 221 C N 5.416 124.408 119.300 -0.513 0.000 3.321 221 C HA 0.775 5.234 4.460 -0.000 0.000 0.329 221 C C -1.438 173.296 174.990 -0.426 0.000 1.394 221 C CA -1.623 57.142 59.018 -0.422 0.000 1.291 221 C CB 0.803 28.438 27.740 -0.175 0.000 1.606 221 C HN 0.829 nan 8.230 nan 0.000 0.463 222 L N 1.164 122.221 121.223 -0.277 0.000 2.330 222 L HA 0.648 4.988 4.340 -0.000 0.000 0.271 222 L C -2.334 174.350 176.870 -0.311 0.000 1.013 222 L CA -1.840 52.877 54.840 -0.206 0.000 0.816 222 L CB 1.813 43.826 42.059 -0.077 0.000 1.287 222 L HN 0.462 nan 8.230 nan 0.000 0.435 223 P HA 0.075 nan 4.420 nan 0.000 0.269 223 P C -0.275 176.951 177.300 -0.122 0.000 1.209 223 P CA -0.317 62.623 63.100 -0.267 0.000 0.776 223 P CB 0.564 32.057 31.700 -0.344 0.000 0.876 224 I N 2.786 123.267 120.570 -0.148 0.000 2.845 224 I HA -0.108 4.062 4.170 -0.000 0.000 0.296 224 I C 0.183 176.351 176.117 0.085 0.000 1.216 224 I CA 0.311 61.545 61.300 -0.110 0.000 1.438 224 I CB -0.069 37.724 38.000 -0.345 0.000 1.342 224 I HN 0.183 nan 8.210 nan 0.000 0.577 225 L N 8.183 129.515 121.223 0.181 0.000 2.615 225 L HA -0.069 4.270 4.340 -0.000 0.000 0.284 225 L C 0.533 177.621 176.870 0.364 0.000 1.237 225 L CA 0.547 55.554 54.840 0.279 0.000 0.905 225 L CB -0.311 41.880 42.059 0.220 0.000 1.149 225 L HN 0.588 nan 8.230 nan 0.000 0.499 226 K N 3.581 124.178 120.400 0.328 0.000 2.416 226 K HA 0.409 4.729 4.320 -0.000 0.000 0.244 226 K C -0.188 176.580 176.600 0.280 0.000 1.044 226 K CA -0.991 55.494 56.287 0.330 0.000 0.972 226 K CB 0.595 33.192 32.500 0.161 0.000 1.286 226 K HN 0.448 nan 8.250 nan 0.000 0.500 227 R N 1.433 122.096 120.500 0.271 0.000 2.811 227 R HA -0.072 4.268 4.340 -0.000 0.000 0.265 227 R C 1.263 177.658 176.300 0.159 0.000 1.026 227 R CA 0.268 56.467 56.100 0.164 0.000 1.142 227 R CB 0.255 30.629 30.300 0.123 0.000 1.027 227 R HN 0.663 nan 8.270 nan 0.000 0.465 228 N N 3.483 122.231 118.700 0.080 0.000 2.094 228 N HA -0.229 4.511 4.740 -0.000 0.000 0.191 228 N C 1.642 177.163 175.510 0.018 0.000 1.023 228 N CA 1.386 54.478 53.050 0.069 0.000 0.857 228 N CB -0.055 38.457 38.487 0.041 0.000 1.013 228 N HN 0.661 nan 8.380 nan 0.000 0.426 229 I N 1.507 122.034 120.570 -0.071 0.000 2.315 229 I HA -0.282 3.887 4.170 -0.000 0.000 0.251 229 I C 1.702 177.705 176.117 -0.191 0.000 1.125 229 I CA 1.596 62.797 61.300 -0.166 0.000 1.392 229 I CB -0.770 37.072 38.000 -0.264 0.000 1.065 229 I HN 0.336 nan 8.210 nan 0.000 0.424 230 H N -0.058 119.027 119.070 0.025 0.000 2.363 230 H HA -0.145 4.411 4.556 -0.000 0.000 0.301 230 H C 2.041 177.384 175.328 0.026 0.000 1.074 230 H CA 1.463 57.524 56.048 0.022 0.000 1.354 230 H CB -0.332 29.453 29.762 0.040 0.000 1.397 230 H HN 0.491 nan 8.280 nan 0.000 0.516 231 Q N 0.732 120.634 119.800 0.172 0.000 2.096 231 Q HA -0.181 4.159 4.340 -0.000 0.000 0.204 231 Q C 1.951 177.985 176.000 0.056 0.000 0.982 231 Q CA 1.351 57.228 55.803 0.124 0.000 0.850 231 Q CB 0.263 29.087 28.738 0.143 0.000 0.901 231 Q HN 0.363 nan 8.270 nan 0.000 0.422 232 Q N -0.274 119.544 119.800 0.030 0.000 2.119 232 Q HA -0.093 4.247 4.340 -0.000 0.000 0.201 232 Q C 1.959 177.947 176.000 -0.021 0.000 0.972 232 Q CA 1.344 57.144 55.803 -0.004 0.000 0.847 232 Q CB -0.440 28.290 28.738 -0.015 0.000 0.903 232 Q HN 0.486 nan 8.270 nan 0.000 0.433 233 A N 0.908 123.718 122.820 -0.016 0.000 1.902 233 A HA -0.129 4.191 4.320 -0.000 0.000 0.217 233 A C 2.264 179.827 177.584 -0.036 0.000 1.181 233 A CA 1.093 53.114 52.037 -0.027 0.000 0.623 233 A CB -0.679 18.315 19.000 -0.010 0.000 0.818 233 A HN 0.312 nan 8.150 nan 0.000 0.443 234 L N -1.185 120.029 121.223 -0.014 0.000 2.027 234 L HA -0.180 4.160 4.340 -0.000 0.000 0.206 234 L C 2.839 179.675 176.870 -0.058 0.000 1.074 234 L CA 1.518 56.343 54.840 -0.025 0.000 0.745 234 L CB -0.543 41.525 42.059 0.014 0.000 0.898 234 L HN 0.321 nan 8.230 nan 0.000 0.433 235 R N -0.166 120.296 120.500 -0.063 0.000 2.091 235 R HA -0.161 4.179 4.340 -0.000 0.000 0.238 235 R C 2.290 178.504 176.300 -0.144 0.000 1.136 235 R CA 1.248 57.275 56.100 -0.123 0.000 0.959 235 R CB -0.277 29.968 30.300 -0.092 0.000 0.856 235 R HN 0.309 nan 8.270 nan 0.000 0.437 236 E N 0.734 120.878 120.200 -0.094 0.000 2.110 236 E HA -0.174 4.176 4.350 -0.000 0.000 0.193 236 E C 1.978 178.525 176.600 -0.089 0.000 0.988 236 E CA 0.757 57.107 56.400 -0.084 0.000 0.804 236 E CB -0.203 29.461 29.700 -0.061 0.000 0.745 236 E HN 0.152 nan 8.360 nan 0.000 0.458 237 L N 0.977 122.145 121.223 -0.092 0.000 1.994 237 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 237 L C 2.522 179.375 176.870 -0.028 0.000 1.071 237 L CA 1.694 56.483 54.840 -0.084 0.000 0.745 237 L CB -0.740 41.258 42.059 -0.102 0.000 0.892 237 L HN 0.087 nan 8.230 nan 0.000 0.431 238 V N -2.266 117.595 119.914 -0.087 0.000 2.358 238 V HA -0.081 4.039 4.120 -0.000 0.000 0.246 238 V C 2.449 178.426 176.094 -0.195 0.000 1.047 238 V CA 1.428 63.649 62.300 -0.131 0.000 1.035 238 V CB -1.863 29.689 31.823 -0.452 0.000 0.658 238 V HN 0.424 nan 8.190 nan 0.000 0.452 239 A N 1.453 124.106 122.820 -0.278 0.000 2.121 239 A HA -0.085 4.235 4.320 -0.000 0.000 0.218 239 A C 2.482 180.070 177.584 0.008 0.000 1.154 239 A CA 1.906 53.865 52.037 -0.130 0.000 0.679 239 A CB -0.889 18.029 19.000 -0.137 0.000 0.795 239 A HN 0.989 nan 8.150 nan 0.000 0.458 240 S N -1.743 113.926 115.700 -0.053 0.000 2.481 240 S HA 0.282 4.751 4.470 -0.000 0.000 0.231 240 S C 1.596 176.037 174.600 -0.265 0.000 0.996 240 S CA 1.238 59.398 58.200 -0.068 0.000 0.942 240 S CB -0.471 62.720 63.200 -0.016 0.000 0.768 240 S HN 1.878 nan 8.310 nan 0.000 0.520 241 G N 0.465 108.998 108.800 -0.445 0.000 2.176 241 G HA2 -0.293 3.666 3.960 -0.000 0.000 0.253 241 G HA3 -0.293 3.666 3.960 -0.000 0.000 0.253 241 G C -0.065 174.767 174.900 -0.113 0.000 0.979 241 G CA -0.028 44.672 45.100 -0.667 0.000 0.641 241 G HN 0.688 nan 8.290 nan 0.000 0.530 242 F N 2.788 122.672 119.950 -0.110 0.000 2.604 242 F HA 0.262 4.789 4.527 0.000 0.000 0.393 242 F C 1.332 177.147 175.800 0.026 0.000 1.043 242 F CA 0.403 58.383 58.000 -0.033 0.000 1.227 242 F CB 0.607 39.589 39.000 -0.030 0.000 1.016 242 F HN 0.217 nan 8.300 nan 0.000 0.556 243 N N 5.099 123.425 118.700 -0.622 0.000 2.270 243 N HA 0.013 4.753 4.740 -0.000 0.000 0.198 243 N C 0.349 175.617 175.510 -0.402 0.000 1.117 243 N CA 0.277 53.118 53.050 -0.349 0.000 0.845 243 N CB -0.122 38.245 38.487 -0.200 0.000 0.980 243 N HN 0.711 nan 8.380 nan 0.000 0.486 244 R N 0.158 120.141 120.500 -0.861 0.000 2.633 244 R HA 0.298 4.637 4.340 -0.000 0.000 0.348 244 R C -0.801 175.374 176.300 -0.207 0.000 1.100 244 R CA -0.182 55.669 56.100 -0.416 0.000 1.068 244 R CB 0.991 31.054 30.300 -0.395 0.000 1.351 244 R HN 0.019 nan 8.270 nan 0.000 0.575 245 V N 1.455 121.337 119.914 -0.054 0.000 2.604 245 V HA 0.694 4.813 4.120 -0.000 0.000 0.305 245 V C -1.387 174.647 176.094 -0.100 0.000 1.043 245 V CA -0.703 61.540 62.300 -0.095 0.000 0.888 245 V CB 1.369 33.350 31.823 0.264 0.000 0.995 245 V HN 0.247 nan 8.190 nan 0.000 0.429 246 F N 3.500 123.294 119.950 -0.260 0.000 2.711 246 F HA 0.563 5.090 4.527 -0.000 0.000 0.313 246 F C -0.957 174.256 175.800 -0.978 0.000 1.141 246 F CA -1.384 56.138 58.000 -0.797 0.000 0.941 246 F CB 1.435 40.138 39.000 -0.495 0.000 1.349 246 F HN 0.495 nan 8.300 nan 0.000 0.464 247 L N 1.782 122.441 121.223 -0.939 0.000 2.477 247 L HA 0.581 4.921 4.340 -0.000 0.000 0.272 247 L C -0.043 176.904 176.870 0.130 0.000 1.157 247 L CA 0.339 54.852 54.840 -0.545 0.000 0.889 247 L CB 0.154 41.987 42.059 -0.376 0.000 1.158 247 L HN 0.990 nan 8.230 nan 0.000 0.473 248 G N 1.894 110.824 108.800 0.218 0.000 2.704 248 G HA2 0.268 4.228 3.960 -0.000 0.000 0.279 248 G HA3 0.268 4.228 3.960 -0.000 0.000 0.279 248 G C 0.543 175.609 174.900 0.277 0.000 1.510 248 G CA 0.258 45.528 45.100 0.284 0.000 1.144 248 G HN 0.722 nan 8.290 nan 0.000 0.564 249 T N -0.420 114.267 114.554 0.222 0.000 2.867 249 T HA -0.047 4.303 4.350 -0.000 0.000 0.268 249 T C 1.194 175.948 174.700 0.091 0.000 1.057 249 T CA 1.235 63.446 62.100 0.186 0.000 1.136 249 T CB -0.175 68.744 68.868 0.085 0.000 0.874 249 T HN 0.638 nan 8.240 nan 0.000 0.466 250 D N 1.010 121.461 120.400 0.086 0.000 2.751 250 D HA -0.168 4.472 4.640 -0.000 0.000 0.233 250 D C -0.183 176.244 176.300 0.211 0.000 1.149 250 D CA 0.680 54.755 54.000 0.124 0.000 0.682 250 D CB -1.773 38.998 40.800 -0.048 0.000 1.068 250 D HN 0.569 nan 8.370 nan 0.000 0.429 251 S N -0.340 115.468 115.700 0.179 0.000 2.546 251 S HA 0.423 4.892 4.470 -0.000 0.000 0.290 251 S C 0.161 174.952 174.600 0.318 0.000 1.262 251 S CA 0.450 58.761 58.200 0.186 0.000 1.083 251 S CB 0.268 63.556 63.200 0.147 0.000 0.859 251 S HN 0.627 nan 8.310 nan 0.000 0.495 252 A N 7.468 130.446 122.820 0.263 0.000 2.984 252 A HA 0.523 4.843 4.320 -0.000 0.000 0.320 252 A C -2.838 174.771 177.584 0.041 0.000 1.142 252 A CA -1.309 50.817 52.037 0.148 0.000 0.772 252 A CB 0.886 19.935 19.000 0.082 0.000 1.195 252 A HN 0.635 nan 8.150 nan 0.000 0.459 253 P HA 0.336 nan 4.420 nan 0.000 0.276 253 P C -0.937 176.124 177.300 -0.398 0.000 1.230 253 P CA 0.459 63.465 63.100 -0.156 0.000 0.776 253 P CB 0.782 32.239 31.700 -0.405 0.000 0.888 254 H N 0.293 119.365 119.070 0.002 0.000 2.851 254 H HA 0.422 4.977 4.556 -0.000 0.000 0.372 254 H C -0.027 175.307 175.328 0.009 0.000 1.158 254 H CA -0.795 55.259 56.048 0.010 0.000 1.159 254 H CB 2.337 32.124 29.762 0.041 0.000 1.757 254 H HN 0.503 nan 8.280 nan 0.000 0.546 255 A N 1.882 124.774 122.820 0.120 0.000 2.555 255 A HA -0.030 4.290 4.320 -0.000 0.000 0.233 255 A C 1.817 179.470 177.584 0.115 0.000 1.060 255 A CA 0.229 52.319 52.037 0.089 0.000 0.759 255 A CB 0.168 19.222 19.000 0.089 0.000 0.995 255 A HN 0.949 nan 8.150 nan 0.000 0.506 256 R N 0.396 120.944 120.500 0.079 0.000 2.113 256 R HA -0.236 4.104 4.340 -0.000 0.000 0.244 256 R C 1.206 177.456 176.300 -0.084 0.000 1.142 256 R CA 2.565 58.675 56.100 0.017 0.000 0.953 256 R CB -0.412 29.816 30.300 -0.121 0.000 0.860 256 R HN 0.948 nan 8.270 nan 0.000 0.438 257 H N -0.928 118.184 119.070 0.070 0.000 2.547 257 H HA 0.142 4.698 4.556 -0.000 0.000 0.266 257 H C 1.581 176.921 175.328 0.020 0.000 0.988 257 H CA 0.516 56.587 56.048 0.038 0.000 1.147 257 H CB 0.315 30.093 29.762 0.028 0.000 1.365 257 H HN 0.210 nan 8.280 nan 0.000 0.589 258 R N -0.041 120.524 120.500 0.107 0.000 2.246 258 R HA 0.038 4.378 4.340 -0.000 0.000 0.199 258 R C 1.312 177.601 176.300 -0.018 0.000 0.984 258 R CA 0.380 56.510 56.100 0.050 0.000 1.015 258 R CB 0.375 30.723 30.300 0.079 0.000 0.930 258 R HN 0.129 nan 8.270 nan 0.000 0.475 259 K N 1.026 121.418 120.400 -0.013 0.000 2.099 259 K HA 0.035 4.355 4.320 -0.000 0.000 0.203 259 K C 0.323 176.822 176.600 -0.168 0.000 1.047 259 K CA 0.887 57.112 56.287 -0.103 0.000 0.963 259 K CB 0.290 32.732 32.500 -0.098 0.000 0.759 259 K HN 0.181 nan 8.250 nan 0.000 0.451 260 E N 2.076 122.198 120.200 -0.130 0.000 1.998 260 E HA 0.129 4.478 4.350 -0.000 0.000 0.257 260 E C -0.461 176.122 176.600 -0.029 0.000 1.038 260 E CA -0.366 55.966 56.400 -0.113 0.000 0.869 260 E CB 0.602 30.231 29.700 -0.119 0.000 1.135 260 E HN 0.163 nan 8.360 nan 0.000 0.430 261 S N -0.287 115.385 115.700 -0.047 0.000 2.703 261 S HA 0.166 4.636 4.470 -0.000 0.000 0.273 261 S C 0.806 175.376 174.600 -0.049 0.000 1.178 261 S CA -0.373 57.816 58.200 -0.018 0.000 0.838 261 S CB 0.895 64.090 63.200 -0.007 0.000 1.178 261 S HN 0.247 nan 8.310 nan 0.000 0.494 262 S N -1.030 114.646 115.700 -0.039 0.000 2.507 262 S HA 0.092 4.562 4.470 -0.000 0.000 0.235 262 S C 0.749 175.304 174.600 -0.074 0.000 0.988 262 S CA 0.525 58.694 58.200 -0.051 0.000 0.944 262 S CB -0.872 62.307 63.200 -0.036 0.000 0.762 262 S HN 1.303 nan 8.310 nan 0.000 0.526 263 C N 2.187 121.438 119.300 -0.081 0.000 3.296 263 C HA 0.671 5.131 4.460 -0.000 0.000 0.317 263 C C 0.626 175.547 174.990 -0.116 0.000 1.040 263 C CA -0.734 58.221 59.018 -0.104 0.000 1.352 263 C CB -0.325 27.372 27.740 -0.072 0.000 1.797 263 C HN 0.580 nan 8.230 nan 0.000 0.552 264 G N 3.311 112.007 108.800 -0.172 0.000 2.406 264 G HA2 0.435 4.395 3.960 -0.000 0.000 0.251 264 G HA3 0.435 4.395 3.960 -0.000 0.000 0.251 264 G C 0.337 175.176 174.900 -0.101 0.000 1.271 264 G CA -0.018 44.987 45.100 -0.158 0.000 0.859 264 G HN 0.945 nan 8.290 nan 0.000 0.540 265 C N 1.207 120.418 119.300 -0.149 0.000 2.652 265 C HA 0.538 4.998 4.460 -0.000 0.000 0.412 265 C C 1.288 176.206 174.990 -0.121 0.000 1.294 265 C CA -0.369 58.488 59.018 -0.269 0.000 2.127 265 C CB 0.144 27.376 27.740 -0.847 0.000 2.691 265 C HN 0.900 nan 8.230 nan 0.000 0.615 266 A N 2.173 124.947 122.820 -0.078 0.000 2.362 266 A HA 0.696 5.016 4.320 -0.000 0.000 0.276 266 A C 0.450 178.037 177.584 0.006 0.000 1.153 266 A CA 0.472 52.415 52.037 -0.156 0.000 0.813 266 A CB -0.247 18.549 19.000 -0.341 0.000 1.081 266 A HN 1.873 nan 8.150 nan 0.000 0.507 267 G N 0.303 109.136 108.800 0.056 0.000 2.277 267 G HA2 0.361 4.321 3.960 -0.000 0.000 0.272 267 G HA3 0.361 4.321 3.960 -0.000 0.000 0.272 267 G C -0.966 174.050 174.900 0.194 0.000 1.692 267 G CA -0.531 44.665 45.100 0.160 0.000 0.926 267 G HN 1.054 nan 8.290 nan 0.000 0.720 268 C N 1.663 121.027 119.300 0.106 0.000 2.319 268 C HA 0.615 5.075 4.460 -0.000 0.000 0.335 268 C C 0.237 175.323 174.990 0.160 0.000 1.274 268 C CA -0.540 58.540 59.018 0.103 0.000 1.806 268 C CB 0.485 28.113 27.740 -0.187 0.000 2.329 268 C HN 0.663 nan 8.230 nan 0.000 0.524 269 F N 5.500 125.498 119.950 0.080 0.000 2.451 269 F HA 0.296 4.823 4.527 -0.000 0.000 0.356 269 F C 0.919 176.756 175.800 0.062 0.000 1.178 269 F CA -0.906 57.120 58.000 0.044 0.000 1.210 269 F CB -0.087 38.926 39.000 0.022 0.000 1.504 269 F HN 0.718 nan 8.300 nan 0.000 0.598 270 N N 3.041 121.589 118.700 -0.254 0.000 2.205 270 N HA 0.136 4.876 4.740 -0.000 0.000 0.201 270 N C 1.415 176.768 175.510 -0.262 0.000 1.128 270 N CA 0.503 53.417 53.050 -0.226 0.000 0.867 270 N CB -0.308 37.971 38.487 -0.348 0.000 0.996 270 N HN 0.348 nan 8.380 nan 0.000 0.503 271 A N 1.812 124.379 122.820 -0.421 0.000 1.892 271 A HA -0.065 4.255 4.320 -0.000 0.000 0.218 271 A C -0.119 177.404 177.584 -0.102 0.000 1.188 271 A CA 1.510 53.431 52.037 -0.193 0.000 0.631 271 A CB -1.597 17.350 19.000 -0.088 0.000 0.822 271 A HN 0.316 nan 8.150 nan 0.000 0.447 272 P HA -0.086 nan 4.420 nan 0.000 0.220 272 P C 1.228 178.548 177.300 0.033 0.000 1.148 272 P CA 2.006 65.069 63.100 -0.062 0.000 0.803 272 P CB -0.091 31.466 31.700 -0.238 0.000 0.782 273 T N -5.903 108.661 114.554 0.016 0.000 3.003 273 T HA 0.459 4.809 4.350 -0.000 0.000 0.261 273 T C 1.688 176.465 174.700 0.129 0.000 1.003 273 T CA 0.355 62.508 62.100 0.088 0.000 0.917 273 T CB -0.458 68.464 68.868 0.090 0.000 1.084 273 T HN -0.067 nan 8.240 nan 0.000 0.522 274 A N 2.077 124.972 122.820 0.125 0.000 1.883 274 A HA 0.065 4.385 4.320 -0.000 0.000 0.217 274 A C 2.179 179.908 177.584 0.241 0.000 1.186 274 A CA 1.671 53.761 52.037 0.089 0.000 0.624 274 A CB -0.967 18.123 19.000 0.150 0.000 0.822 274 A HN 0.433 nan 8.150 nan 0.000 0.444 275 L N 0.038 121.496 121.223 0.392 0.000 1.994 275 L HA -0.040 4.300 4.340 -0.000 0.000 0.208 275 L C 2.499 179.609 176.870 0.400 0.000 1.071 275 L CA 2.441 57.567 54.840 0.477 0.000 0.745 275 L CB -1.168 41.055 42.059 0.273 0.000 0.892 275 L HN 0.328 nan 8.230 nan 0.000 0.431 276 G N -1.821 107.139 108.800 0.267 0.000 2.442 276 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.219 276 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.219 276 G C 1.596 176.625 174.900 0.215 0.000 1.141 276 G CA 0.979 46.226 45.100 0.245 0.000 0.763 276 G HN 0.486 nan 8.290 nan 0.000 0.554 277 S N -0.179 115.621 115.700 0.166 0.000 2.368 277 S HA -0.070 4.400 4.470 -0.000 0.000 0.224 277 S C 2.013 176.684 174.600 0.119 0.000 1.029 277 S CA 0.934 59.187 58.200 0.088 0.000 0.988 277 S CB -0.451 62.762 63.200 0.021 0.000 0.838 277 S HN 0.553 nan 8.310 nan 0.000 0.462 278 Y N 1.722 122.167 120.300 0.242 0.000 2.165 278 Y HA -0.216 4.334 4.550 -0.000 0.000 0.286 278 Y C 2.741 178.795 175.900 0.256 0.000 1.155 278 Y CA 0.716 59.023 58.100 0.344 0.000 1.164 278 Y CB -0.466 38.316 38.460 0.536 0.000 0.978 278 Y HN 0.289 nan 8.280 nan 0.000 0.513 279 A N -0.249 122.626 122.820 0.092 0.000 1.908 279 A HA -0.235 4.085 4.320 -0.000 0.000 0.218 279 A C 2.236 179.609 177.584 -0.353 0.000 1.181 279 A CA 2.391 53.966 52.037 -0.770 0.000 0.627 279 A CB -1.276 17.030 19.000 -1.156 0.000 0.818 279 A HN 0.412 nan 8.150 nan 0.000 0.445 280 T N -0.436 114.137 114.554 0.033 0.000 2.746 280 T HA -0.114 4.236 4.350 -0.000 0.000 0.267 280 T C 1.885 176.644 174.700 0.098 0.000 1.039 280 T CA 1.570 63.785 62.100 0.191 0.000 1.142 280 T CB -0.406 68.574 68.868 0.187 0.000 0.866 280 T HN 0.170 nan 8.240 nan 0.000 0.444 281 V N 0.644 120.609 119.914 0.086 0.000 2.261 281 V HA -0.114 4.006 4.120 -0.000 0.000 0.246 281 V C 2.100 178.188 176.094 -0.011 0.000 1.047 281 V CA 1.632 63.944 62.300 0.020 0.000 1.015 281 V CB -0.761 31.066 31.823 0.005 0.000 0.642 281 V HN 0.387 nan 8.190 nan 0.000 0.446 282 F N 0.473 120.389 119.950 -0.056 0.000 2.161 282 F HA -0.180 4.347 4.527 0.000 0.000 0.300 282 F C 2.516 178.279 175.800 -0.061 0.000 1.089 282 F CA 2.076 60.042 58.000 -0.056 0.000 1.282 282 F CB -0.356 38.610 39.000 -0.057 0.000 1.010 282 F HN 0.199 nan 8.300 nan 0.000 0.485 283 E N 0.431 120.685 120.200 0.090 0.000 2.031 283 E HA -0.240 4.110 4.350 -0.000 0.000 0.193 283 E C 2.042 178.687 176.600 0.076 0.000 0.994 283 E CA 1.569 58.023 56.400 0.089 0.000 0.800 283 E CB -0.129 29.682 29.700 0.185 0.000 0.752 283 E HN 0.479 nan 8.360 nan 0.000 0.447 284 E N -0.433 119.802 120.200 0.058 0.000 2.160 284 E HA -0.172 4.178 4.350 -0.000 0.000 0.195 284 E C 1.648 178.252 176.600 0.007 0.000 0.991 284 E CA 0.904 57.321 56.400 0.028 0.000 0.810 284 E CB 0.028 29.734 29.700 0.011 0.000 0.742 284 E HN 0.319 nan 8.360 nan 0.000 0.466 285 M N 0.360 119.952 119.600 -0.013 0.000 2.563 285 M HA 0.034 4.513 4.480 -0.000 0.000 0.231 285 M C 0.017 176.326 176.300 0.015 0.000 1.136 285 M CA 0.216 55.499 55.300 -0.029 0.000 1.026 285 M CB -0.637 31.897 32.600 -0.111 0.000 1.597 285 M HN 0.066 nan 8.290 nan 0.000 0.495 286 N N 1.357 120.080 118.700 0.038 0.000 2.714 286 N HA -0.191 4.549 4.740 -0.000 0.000 0.252 286 N C 0.069 175.625 175.510 0.076 0.000 1.014 286 N CA 0.747 53.829 53.050 0.053 0.000 0.735 286 N CB -0.434 38.078 38.487 0.040 0.000 0.924 286 N HN 0.491 nan 8.380 nan 0.000 0.540 287 A N -0.304 122.590 122.820 0.124 0.000 2.594 287 A HA 0.297 4.616 4.320 -0.000 0.000 0.292 287 A C 1.433 179.196 177.584 0.298 0.000 1.026 287 A CA -0.422 51.746 52.037 0.218 0.000 0.983 287 A CB 0.341 19.508 19.000 0.279 0.000 1.233 287 A HN 0.280 nan 8.150 nan 0.000 0.519 288 L N 0.259 121.576 121.223 0.155 0.000 2.261 288 L HA -0.227 4.113 4.340 -0.000 0.000 0.216 288 L C 2.962 179.855 176.870 0.038 0.000 1.114 288 L CA 1.521 56.407 54.840 0.078 0.000 0.777 288 L CB -0.093 41.943 42.059 -0.038 0.000 0.910 288 L HN 0.749 nan 8.230 nan 0.000 0.440 289 Q N -0.591 119.169 119.800 -0.067 0.000 2.364 289 Q HA -0.218 4.122 4.340 -0.000 0.000 0.209 289 Q C 0.989 176.880 176.000 -0.182 0.000 0.977 289 Q CA 1.490 57.189 55.803 -0.173 0.000 0.885 289 Q CB -0.368 28.198 28.738 -0.287 0.000 0.941 289 Q HN 0.597 nan 8.270 nan 0.000 0.464 290 H N -1.158 118.027 119.070 0.192 0.000 2.586 290 H HA 0.124 4.680 4.556 -0.000 0.000 0.273 290 H C 1.091 176.457 175.328 0.063 0.000 0.997 290 H CA -0.191 55.984 56.048 0.211 0.000 1.177 290 H CB -0.105 29.868 29.762 0.352 0.000 1.471 290 H HN 0.203 nan 8.280 nan 0.000 0.538 291 F N 2.543 122.339 119.950 -0.256 0.000 2.084 291 F HA -0.136 4.390 4.527 -0.001 0.000 0.296 291 F C 2.473 178.058 175.800 -0.358 0.000 1.111 291 F CA 1.766 59.285 58.000 -0.803 0.000 1.224 291 F CB 0.001 38.611 39.000 -0.648 0.000 0.991 291 F HN 0.106 nan 8.300 nan 0.000 0.471 292 E N 0.215 120.259 120.200 -0.261 0.000 2.058 292 E HA -0.241 4.109 4.350 -0.000 0.000 0.194 292 E C 2.272 178.772 176.600 -0.167 0.000 0.997 292 E CA 1.284 57.532 56.400 -0.254 0.000 0.801 292 E CB -0.416 29.248 29.700 -0.059 0.000 0.746 292 E HN 0.449 nan 8.360 nan 0.000 0.450 293 A N 0.659 123.454 122.820 -0.040 0.000 1.883 293 A HA -0.204 4.116 4.320 -0.000 0.000 0.217 293 A C 2.066 179.671 177.584 0.035 0.000 1.186 293 A CA 1.527 53.577 52.037 0.022 0.000 0.624 293 A CB -1.064 17.995 19.000 0.098 0.000 0.822 293 A HN 0.550 nan 8.150 nan 0.000 0.444 294 F N 0.491 120.376 119.950 -0.108 0.000 2.095 294 F HA -0.279 4.248 4.527 -0.001 0.000 0.298 294 F C 2.403 178.129 175.800 -0.124 0.000 1.104 294 F CA 2.054 60.015 58.000 -0.064 0.000 1.232 294 F CB -0.489 38.471 39.000 -0.067 0.000 0.987 294 F HN 0.308 nan 8.300 nan 0.000 0.475 295 C N -0.835 118.343 119.300 -0.203 0.000 2.467 295 C HA 0.035 4.495 4.460 -0.000 0.000 0.279 295 C C 2.313 177.239 174.990 -0.106 0.000 1.347 295 C CA 1.331 60.197 59.018 -0.254 0.000 1.748 295 C CB -0.881 26.563 27.740 -0.492 0.000 1.977 295 C HN 0.557 nan 8.230 nan 0.000 0.501 296 S N -1.521 114.120 115.700 -0.099 0.000 2.817 296 S HA 0.203 4.673 4.470 -0.000 0.000 0.262 296 S C 0.874 175.457 174.600 -0.028 0.000 1.051 296 S CA 0.034 58.205 58.200 -0.049 0.000 1.185 296 S CB 0.643 63.783 63.200 -0.100 0.000 1.152 296 S HN 0.355 nan 8.310 nan 0.000 0.653 297 V N 1.107 120.993 119.914 -0.046 0.000 3.141 297 V HA 0.123 4.243 4.120 -0.000 0.000 0.225 297 V C 1.468 177.496 176.094 -0.110 0.000 1.352 297 V CA 0.231 62.498 62.300 -0.054 0.000 1.316 297 V CB -0.373 31.434 31.823 -0.026 0.000 1.126 297 V HN 0.212 nan 8.190 nan 0.000 0.493 298 N N 2.003 120.636 118.700 -0.111 0.000 2.120 298 N HA -0.105 4.635 4.740 -0.000 0.000 0.188 298 N C 1.835 177.057 175.510 -0.480 0.000 1.024 298 N CA 1.874 54.846 53.050 -0.129 0.000 0.852 298 N CB -0.669 37.852 38.487 0.057 0.000 1.003 298 N HN 0.506 nan 8.380 nan 0.000 0.424 299 G N 1.968 110.186 108.800 -0.971 0.000 2.511 299 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.216 299 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.216 299 G C -0.759 173.363 174.900 -1.297 0.000 1.218 299 G CA 0.678 44.480 45.100 -2.164 0.000 0.788 299 G HN 0.315 nan 8.290 nan 0.000 0.560 300 P HA -0.172 nan 4.420 nan 0.000 0.216 300 P C 1.809 178.991 177.300 -0.197 0.000 1.154 300 P CA 1.771 64.727 63.100 -0.240 0.000 0.865 300 P CB -0.080 31.601 31.700 -0.032 0.000 0.789 301 Q N -1.709 117.972 119.800 -0.199 0.000 2.050 301 Q HA -0.198 4.142 4.340 -0.000 0.000 0.202 301 Q C 2.005 177.942 176.000 -0.104 0.000 0.980 301 Q CA 1.428 57.160 55.803 -0.117 0.000 0.840 301 Q CB -0.698 27.989 28.738 -0.084 0.000 0.898 301 Q HN 0.108 nan 8.270 nan 0.000 0.424 302 F N -0.352 119.422 119.950 -0.295 0.000 2.146 302 F HA -0.169 4.357 4.527 -0.001 0.000 0.298 302 F C 1.244 176.883 175.800 -0.268 0.000 1.096 302 F CA 1.291 59.138 58.000 -0.256 0.000 1.275 302 F CB -0.126 38.731 39.000 -0.238 0.000 1.008 302 F HN 0.139 nan 8.300 nan 0.000 0.480 303 Y N 0.301 120.407 120.300 -0.324 0.000 2.529 303 Y HA 0.210 4.760 4.550 -0.000 0.000 0.290 303 Y C 1.832 177.628 175.900 -0.174 0.000 1.177 303 Y CA 0.529 58.477 58.100 -0.253 0.000 1.305 303 Y CB -0.456 37.848 38.460 -0.259 0.000 1.047 303 Y HN 0.168 nan 8.280 nan 0.000 0.522 304 G N 0.944 109.706 108.800 -0.064 0.000 2.221 304 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.265 304 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.265 304 G C -0.280 174.618 174.900 -0.003 0.000 1.041 304 G CA 0.202 45.272 45.100 -0.050 0.000 0.807 304 G HN 0.288 nan 8.290 nan 0.000 0.502 305 L N -0.297 120.934 121.223 0.014 0.000 2.330 305 L HA 0.565 4.904 4.340 -0.000 0.000 0.271 305 L C -1.852 175.023 176.870 0.008 0.000 1.013 305 L CA -2.642 52.216 54.840 0.030 0.000 0.816 305 L CB 1.829 43.944 42.059 0.093 0.000 1.287 305 L HN -0.123 nan 8.230 nan 0.000 0.435 306 P HA 0.052 nan 4.420 nan 0.000 0.269 306 P C -0.677 176.617 177.300 -0.010 0.000 1.215 306 P CA -0.381 62.710 63.100 -0.014 0.000 0.780 306 P CB 0.509 32.195 31.700 -0.023 0.000 0.898 307 V N -0.379 119.521 119.914 -0.023 0.000 2.881 307 V HA 0.285 4.405 4.120 -0.000 0.000 0.303 307 V C 0.401 176.452 176.094 -0.072 0.000 1.070 307 V CA -0.751 61.528 62.300 -0.034 0.000 1.074 307 V CB 0.123 31.923 31.823 -0.039 0.000 1.012 307 V HN 0.338 nan 8.190 nan 0.000 0.482 308 N N 2.764 121.400 118.700 -0.107 0.000 2.479 308 N HA 0.090 4.829 4.740 -0.000 0.000 0.257 308 N C 0.312 175.671 175.510 -0.251 0.000 1.232 308 N CA 0.485 53.437 53.050 -0.163 0.000 0.920 308 N CB 0.863 39.239 38.487 -0.185 0.000 1.105 308 N HN 1.008 nan 8.380 nan 0.000 0.444 309 D N -2.224 118.037 120.400 -0.232 0.000 2.363 309 D HA -0.004 4.636 4.640 -0.000 0.000 0.214 309 D C 0.205 176.291 176.300 -0.355 0.000 1.093 309 D CA -0.179 53.678 54.000 -0.239 0.000 0.837 309 D CB -0.205 40.545 40.800 -0.084 0.000 0.948 309 D HN 0.435 nan 8.370 nan 0.000 0.507 310 T N -2.596 111.673 114.554 -0.475 0.000 2.949 310 T HA 0.704 5.054 4.350 -0.000 0.000 0.287 310 T C -0.462 173.762 174.700 -0.793 0.000 1.034 310 T CA -0.848 61.014 62.100 -0.397 0.000 1.018 310 T CB 1.311 70.085 68.868 -0.158 0.000 1.135 310 T HN -0.067 nan 8.240 nan 0.000 0.532 311 F N 0.132 120.068 119.950 -0.024 0.000 2.588 311 F HA 0.715 5.242 4.527 -0.000 0.000 0.310 311 F C -0.064 175.719 175.800 -0.027 0.000 1.082 311 F CA -1.385 56.600 58.000 -0.026 0.000 0.929 311 F CB 1.795 40.785 39.000 -0.015 0.000 1.254 311 F HN 0.794 nan 8.300 nan 0.000 0.455 312 I N -1.717 118.930 120.570 0.128 0.000 3.108 312 I HA 0.763 4.933 4.170 -0.000 0.000 0.312 312 I C -1.336 174.835 176.117 0.090 0.000 1.095 312 I CA -0.894 60.446 61.300 0.067 0.000 1.000 312 I CB 2.593 40.586 38.000 -0.011 0.000 1.229 312 I HN 0.509 nan 8.210 nan 0.000 0.454 313 E N 2.566 122.811 120.200 0.075 0.000 2.222 313 E HA 0.612 4.962 4.350 -0.000 0.000 0.267 313 E C -1.548 175.118 176.600 0.111 0.000 0.884 313 E CA -0.755 55.700 56.400 0.092 0.000 0.764 313 E CB 2.993 32.743 29.700 0.084 0.000 1.169 313 E HN 0.456 nan 8.360 nan 0.000 0.413 314 L N 2.672 123.982 121.223 0.146 0.000 2.317 314 L HA 0.536 4.875 4.340 -0.000 0.000 0.281 314 L C -0.746 176.358 176.870 0.390 0.000 1.024 314 L CA -0.945 54.036 54.840 0.234 0.000 0.810 314 L CB 1.636 43.788 42.059 0.154 0.000 1.240 314 L HN 0.251 nan 8.230 nan 0.000 0.427 315 V N 2.321 122.467 119.914 0.387 0.000 2.628 315 V HA 0.392 4.512 4.120 -0.000 0.000 0.306 315 V C 0.270 176.392 176.094 0.047 0.000 1.045 315 V CA -0.837 61.612 62.300 0.248 0.000 0.905 315 V CB 1.889 33.769 31.823 0.094 0.000 0.997 315 V HN 0.670 nan 8.190 nan 0.000 0.436 316 R N 2.072 122.305 120.500 -0.444 0.000 4.609 316 R HA 0.224 4.564 4.340 -0.000 0.000 0.235 316 R C -0.124 175.898 176.300 -0.464 0.000 1.836 316 R CA 0.052 55.557 56.100 -0.993 0.000 1.564 316 R CB -0.081 29.442 30.300 -1.296 0.000 1.382 316 R HN 0.760 nan 8.270 nan 0.000 0.776 317 E N 0.929 120.979 120.200 -0.249 0.000 2.171 317 E HA 0.114 4.464 4.350 -0.000 0.000 0.271 317 E C -0.825 175.707 176.600 -0.114 0.000 0.916 317 E CA -0.631 55.681 56.400 -0.147 0.000 0.774 317 E CB 1.687 31.344 29.700 -0.073 0.000 1.128 317 E HN 0.288 nan 8.360 nan 0.000 0.403 318 E N 2.874 123.012 120.200 -0.104 0.000 2.265 318 E HA 0.014 4.363 4.350 -0.000 0.000 0.272 318 E C -0.354 176.225 176.600 -0.035 0.000 1.067 318 E CA 0.126 56.482 56.400 -0.075 0.000 0.900 318 E CB 0.719 30.377 29.700 -0.072 0.000 1.017 318 E HN 0.228 nan 8.360 nan 0.000 0.431 319 Q N 2.897 122.688 119.800 -0.014 0.000 2.347 319 Q HA 0.132 4.472 4.340 -0.000 0.000 0.262 319 Q C -0.438 175.565 176.000 0.005 0.000 0.980 319 Q CA -0.573 55.234 55.803 0.006 0.000 0.867 319 Q CB 1.593 30.348 28.738 0.029 0.000 1.242 319 Q HN 0.420 nan 8.270 nan 0.000 0.453 320 Q N 1.790 121.592 119.800 0.003 0.000 2.313 320 Q HA 0.214 4.554 4.340 -0.000 0.000 0.266 320 Q C -0.205 175.800 176.000 0.008 0.000 0.989 320 Q CA -0.141 55.662 55.803 0.000 0.000 0.890 320 Q CB 1.196 29.934 28.738 -0.000 0.000 1.200 320 Q HN 0.341 nan 8.270 nan 0.000 0.396 321 V N 1.959 121.872 119.914 -0.001 0.000 2.546 321 V HA 0.261 4.381 4.120 -0.000 0.000 0.284 321 V C 0.493 176.589 176.094 0.004 0.000 1.050 321 V CA -0.658 61.643 62.300 0.001 0.000 0.981 321 V CB 1.172 32.980 31.823 -0.025 0.000 0.990 321 V HN 0.889 nan 8.190 nan 0.000 0.474 322 A N 3.881 126.715 122.820 0.023 0.000 2.561 322 A HA 0.128 4.448 4.320 -0.000 0.000 0.234 322 A C 1.263 178.852 177.584 0.007 0.000 1.055 322 A CA -0.060 51.994 52.037 0.028 0.000 0.756 322 A CB 0.068 19.104 19.000 0.059 0.000 0.986 322 A HN 0.909 nan 8.150 nan 0.000 0.505 323 E N 0.361 120.564 120.200 0.004 0.000 2.152 323 E HA -0.036 4.314 4.350 -0.000 0.000 0.192 323 E C 0.698 177.288 176.600 -0.016 0.000 0.983 323 E CA 1.468 57.860 56.400 -0.013 0.000 0.818 323 E CB -0.094 29.602 29.700 -0.005 0.000 0.758 323 E HN 0.829 nan 8.360 nan 0.000 0.467 324 S N -0.824 114.882 115.700 0.010 0.000 2.567 324 S HA 0.579 5.049 4.470 -0.000 0.000 0.270 324 S C -0.846 173.784 174.600 0.049 0.000 1.152 324 S CA -0.943 57.267 58.200 0.016 0.000 0.835 324 S CB 1.251 64.458 63.200 0.011 0.000 1.115 324 S HN 0.006 nan 8.310 nan 0.000 0.459 325 I N 1.703 122.306 120.570 0.055 0.000 2.474 325 I HA 0.657 4.827 4.170 -0.000 0.000 0.294 325 I C 0.488 176.643 176.117 0.063 0.000 1.005 325 I CA -0.952 60.399 61.300 0.085 0.000 1.113 325 I CB 1.943 40.006 38.000 0.105 0.000 1.289 325 I HN 0.991 nan 8.210 nan 0.000 0.436 326 A N 7.286 130.151 122.820 0.075 0.000 2.440 326 A HA 0.640 4.960 4.320 -0.000 0.000 0.251 326 A C -0.478 177.135 177.584 0.049 0.000 1.089 326 A CA 0.105 52.177 52.037 0.058 0.000 0.779 326 A CB 0.186 19.221 19.000 0.059 0.000 1.022 326 A HN 0.666 nan 8.150 nan 0.000 0.492 327 L N 1.302 122.547 121.223 0.036 0.000 2.279 327 L HA 0.392 4.732 4.340 -0.000 0.000 0.262 327 L C 1.539 178.427 176.870 0.030 0.000 1.019 327 L CA -0.834 54.022 54.840 0.027 0.000 0.823 327 L CB 1.677 43.745 42.059 0.015 0.000 1.358 327 L HN 0.844 nan 8.230 nan 0.000 0.432 328 T N -1.197 113.372 114.554 0.026 0.000 2.665 328 T HA -0.160 4.189 4.350 -0.000 0.000 0.268 328 T C 0.285 175.000 174.700 0.025 0.000 1.035 328 T CA 1.461 63.575 62.100 0.024 0.000 1.151 328 T CB -0.125 68.755 68.868 0.020 0.000 0.862 328 T HN 0.516 nan 8.240 nan 0.000 0.438 329 D N 0.192 120.608 120.400 0.027 0.000 2.646 329 D HA 0.377 5.017 4.640 -0.000 0.000 0.245 329 D C -0.712 175.617 176.300 0.047 0.000 1.099 329 D CA -0.230 53.789 54.000 0.031 0.000 0.849 329 D CB 1.569 42.383 40.800 0.024 0.000 1.448 329 D HN 0.010 nan 8.370 nan 0.000 0.489 330 D N 0.372 120.810 120.400 0.064 0.000 6.122 330 D HA -0.174 4.466 4.640 -0.000 0.000 0.318 330 D C -0.889 175.462 176.300 0.085 0.000 2.527 330 D CA 1.118 55.185 54.000 0.111 0.000 1.441 330 D CB -0.483 40.404 40.800 0.144 0.000 1.140 330 D HN 0.463 nan 8.370 nan 0.000 1.272 331 T N -1.683 112.925 114.554 0.090 0.000 2.910 331 T HA 0.684 5.033 4.350 -0.000 0.000 0.287 331 T C -0.448 174.266 174.700 0.024 0.000 1.050 331 T CA -0.914 61.215 62.100 0.049 0.000 1.011 331 T CB 1.675 70.570 68.868 0.045 0.000 1.195 331 T HN 0.531 nan 8.240 nan 0.000 0.540 332 L N 1.380 122.602 121.223 -0.003 0.000 2.356 332 L HA 0.699 5.039 4.340 -0.000 0.000 0.277 332 L C -1.082 175.785 176.870 -0.005 0.000 0.996 332 L CA -0.862 53.956 54.840 -0.036 0.000 0.822 332 L CB 1.755 43.721 42.059 -0.154 0.000 1.256 332 L HN 0.656 nan 8.230 nan 0.000 0.413 333 V N 7.344 127.250 119.914 -0.015 0.000 2.364 333 V HA 0.461 4.580 4.120 -0.000 0.000 0.272 333 V C -1.949 174.154 176.094 0.015 0.000 1.036 333 V CA -1.332 60.901 62.300 -0.111 0.000 0.880 333 V CB 0.991 32.528 31.823 -0.477 0.000 0.991 333 V HN 0.724 nan 8.190 nan 0.000 0.460 334 P HA 0.131 nan 4.420 nan 0.000 0.275 334 P C -0.354 176.989 177.300 0.070 0.000 1.228 334 P CA -0.484 62.689 63.100 0.120 0.000 0.786 334 P CB 0.567 32.274 31.700 0.012 0.000 0.927 335 F N 4.648 124.578 119.950 -0.033 0.000 2.623 335 F HA -0.042 4.485 4.527 -0.001 0.000 0.383 335 F C 1.331 177.122 175.800 -0.015 0.000 1.077 335 F CA 0.534 58.529 58.000 -0.009 0.000 1.268 335 F CB -0.412 38.579 39.000 -0.015 0.000 1.053 335 F HN 0.312 nan 8.300 nan 0.000 0.571 336 L N 3.547 124.454 121.223 -0.527 0.000 4.351 336 L HA -0.253 4.087 4.340 -0.000 0.000 0.410 336 L C 0.670 177.438 176.870 -0.171 0.000 1.150 336 L CA 0.105 54.718 54.840 -0.379 0.000 0.961 336 L CB -2.406 39.431 42.059 -0.371 0.000 2.130 336 L HN 0.866 nan 8.230 nan 0.000 0.787 337 A N 0.580 123.321 122.820 -0.132 0.000 2.567 337 A HA 0.382 4.702 4.320 -0.000 0.000 0.240 337 A C 1.676 179.218 177.584 -0.069 0.000 1.053 337 A CA 1.303 53.288 52.037 -0.087 0.000 0.755 337 A CB 0.101 19.038 19.000 -0.105 0.000 0.978 337 A HN 1.558 nan 8.150 nan 0.000 0.507 338 G N 1.519 110.293 108.800 -0.044 0.000 2.184 338 G HA2 -0.253 3.706 3.960 -0.000 0.000 0.264 338 G HA3 -0.253 3.706 3.960 -0.000 0.000 0.264 338 G C 0.218 175.099 174.900 -0.032 0.000 0.975 338 G CA 1.005 46.087 45.100 -0.030 0.000 0.642 338 G HN 1.014 nan 8.290 nan 0.000 0.536 339 E N -0.350 119.823 120.200 -0.045 0.000 2.302 339 E HA 0.734 5.084 4.350 -0.000 0.000 0.255 339 E C 0.258 176.839 176.600 -0.032 0.000 1.099 339 E CA -0.032 56.342 56.400 -0.044 0.000 0.929 339 E CB 0.849 30.507 29.700 -0.070 0.000 1.203 339 E HN 0.074 nan 8.360 nan 0.000 0.459 340 T N 0.362 114.899 114.554 -0.028 0.000 2.855 340 T HA 0.516 4.866 4.350 -0.000 0.000 0.281 340 T C -1.062 173.626 174.700 -0.020 0.000 1.007 340 T CA -0.643 61.443 62.100 -0.022 0.000 1.009 340 T CB 1.043 69.896 68.868 -0.024 0.000 0.983 340 T HN 0.180 nan 8.240 nan 0.000 0.455 341 V N 3.774 123.684 119.914 -0.006 0.000 2.513 341 V HA 0.449 4.569 4.120 -0.000 0.000 0.299 341 V C 1.441 177.539 176.094 0.007 0.000 1.035 341 V CA -0.817 61.494 62.300 0.018 0.000 0.889 341 V CB 1.717 33.571 31.823 0.052 0.000 0.988 341 V HN 0.821 nan 8.190 nan 0.000 0.440 342 R N 2.126 122.632 120.500 0.011 0.000 2.090 342 R HA 0.006 4.345 4.340 -0.000 0.000 0.228 342 R C -0.337 175.825 176.300 -0.230 0.000 1.110 342 R CA 0.976 57.008 56.100 -0.114 0.000 0.973 342 R CB 0.240 30.480 30.300 -0.100 0.000 0.869 342 R HN 0.666 nan 8.270 nan 0.000 0.440 343 W N 0.525 121.818 121.300 -0.012 0.000 2.573 343 W HA 0.331 4.991 4.660 -0.001 0.000 0.326 343 W C -0.522 176.006 176.519 0.016 0.000 1.049 343 W CA -0.521 56.821 57.345 -0.006 0.000 1.220 343 W CB 1.882 31.329 29.460 -0.021 0.000 1.373 343 W HN -0.053 nan 8.180 nan 0.000 0.507 344 S N 0.401 116.258 115.700 0.262 0.000 2.599 344 S HA 0.716 5.186 4.470 -0.000 0.000 0.287 344 S C -1.045 173.658 174.600 0.172 0.000 1.105 344 S CA -1.091 57.215 58.200 0.177 0.000 0.899 344 S CB 1.356 64.615 63.200 0.099 0.000 1.100 344 S HN 0.173 nan 8.310 nan 0.000 0.482 345 V N 2.152 122.139 119.914 0.122 0.000 2.555 345 V HA 0.299 4.418 4.120 -0.000 0.000 0.286 345 V C 0.738 176.875 176.094 0.072 0.000 1.044 345 V CA -0.287 62.067 62.300 0.089 0.000 1.026 345 V CB 0.761 32.610 31.823 0.045 0.000 0.981 345 V HN 0.937 nan 8.190 nan 0.000 0.480 346 K N 0.000 120.443 120.400 0.072 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 0.065 0.000 1.064 346 K HN 0.000 nan 8.250 nan 0.000 0.543