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 1j79_1_A DATA FIRST_RESID 4 DATA SEQUENCE SQVLKIRRPD DWHLHLRDGD MLKTVVPYTS EIYGRAIVMP NLAPPVTTVE DATA SEQUENCE AAVAYRQRIL DAVPAPHDFT PLMTCYLTDS LDPNELERGF NEGVFTAAXL DATA SEQUENCE YPANATTNSS HGVTSVDAIM PVLERMEKIG MPLLVHGEVT HADIDIFDRE DATA SEQUENCE ARFIESVMEP LRQRLTALKV VFEHITTKDA ADYVRDGNER LAATITPQHL DATA SEQUENCE MFNRNHMLVG GVRPHLYCLP ILKRNIHQQA LRELVASGFQ 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 0.000 174.592 174.600 -0.013 0.000 1.055 4 S CA 0.000 58.167 58.200 -0.055 0.000 1.107 4 S CB 0.000 63.177 63.200 -0.038 0.000 0.593 5 Q N 1.572 121.366 119.800 -0.010 0.000 2.315 5 Q HA 0.289 4.629 4.340 -0.000 0.000 0.289 5 Q C -0.506 175.620 176.000 0.211 0.000 1.044 5 Q CA 0.496 56.361 55.803 0.102 0.000 0.920 5 Q CB 0.623 29.461 28.738 0.167 0.000 1.214 5 Q HN 0.423 nan 8.270 nan 0.000 0.392 6 V N 5.149 125.184 119.914 0.202 0.000 2.581 6 V HA 0.416 4.536 4.120 -0.000 0.000 0.303 6 V C -0.307 175.897 176.094 0.183 0.000 1.041 6 V CA -0.712 61.713 62.300 0.209 0.000 0.907 6 V CB 1.800 33.692 31.823 0.116 0.000 0.994 6 V HN 0.680 nan 8.190 nan 0.000 0.442 7 L N 4.453 125.767 121.223 0.153 0.000 2.388 7 L HA 0.521 4.861 4.340 -0.000 0.000 0.267 7 L C -0.296 176.619 176.870 0.075 0.000 0.995 7 L CA -0.395 54.461 54.840 0.026 0.000 0.864 7 L CB 1.303 43.221 42.059 -0.236 0.000 1.216 7 L HN 0.623 nan 8.230 nan 0.000 0.430 8 K N 5.993 126.442 120.400 0.080 0.000 2.213 8 K HA 0.671 4.991 4.320 -0.000 0.000 0.270 8 K C -0.854 175.838 176.600 0.154 0.000 1.002 8 K CA -0.487 55.865 56.287 0.107 0.000 0.868 8 K CB 1.218 33.752 32.500 0.056 0.000 1.093 8 K HN 0.615 nan 8.250 nan 0.000 0.454 9 I N -0.432 120.251 120.570 0.188 0.000 3.042 9 I HA 0.531 4.701 4.170 -0.000 0.000 0.310 9 I C -0.627 175.572 176.117 0.137 0.000 1.117 9 I CA -1.470 59.920 61.300 0.151 0.000 1.003 9 I CB 1.940 39.945 38.000 0.008 0.000 1.228 9 I HN 0.477 nan 8.210 nan 0.000 0.443 10 R N 1.866 122.338 120.500 -0.046 0.000 2.734 10 R HA 0.194 4.534 4.340 -0.000 0.000 0.266 10 R C 0.141 176.279 176.300 -0.270 0.000 1.044 10 R CA -0.361 55.481 56.100 -0.431 0.000 1.128 10 R CB 0.434 30.499 30.300 -0.392 0.000 1.010 10 R HN 0.581 nan 8.270 nan 0.000 0.461 11 R N 3.675 123.998 120.500 -0.295 0.000 2.504 11 R HA -0.018 4.322 4.340 -0.000 0.000 0.291 11 R C -2.004 174.192 176.300 -0.174 0.000 0.974 11 R CA -0.826 55.156 56.100 -0.198 0.000 1.077 11 R CB 0.319 30.520 30.300 -0.166 0.000 0.926 11 R HN 0.376 nan 8.270 nan 0.000 0.407 12 P HA 0.179 nan 4.420 nan 0.000 0.279 12 P C -1.146 176.167 177.300 0.023 0.000 1.282 12 P CA -0.182 62.857 63.100 -0.101 0.000 0.788 12 P CB 0.888 32.507 31.700 -0.134 0.000 1.139 13 D N -1.080 119.370 120.400 0.083 0.000 2.645 13 D HA 0.219 4.859 4.640 -0.000 0.000 0.228 13 D C -1.257 174.841 176.300 -0.337 0.000 1.148 13 D CA 0.027 53.920 54.000 -0.178 0.000 0.860 13 D CB 1.998 42.387 40.800 -0.685 0.000 1.548 13 D HN 0.287 nan 8.370 nan 0.000 0.460 14 D N 0.751 120.766 120.400 -0.641 0.000 2.441 14 D HA 0.186 4.826 4.640 -0.000 0.000 0.231 14 D C -0.160 175.795 176.300 -0.575 0.000 1.073 14 D CA -0.574 53.069 54.000 -0.595 0.000 0.850 14 D CB 0.380 40.729 40.800 -0.751 0.000 1.062 14 D HN 0.343 nan 8.370 nan 0.000 0.524 15 W N 2.159 123.451 121.300 -0.013 0.000 3.310 15 W HA 0.139 4.799 4.660 -0.000 0.000 0.259 15 W C 0.612 177.213 176.519 0.136 0.000 1.324 15 W CA -0.328 57.049 57.345 0.053 0.000 1.636 15 W CB -0.358 29.235 29.460 0.222 0.000 1.104 15 W HN 0.512 nan 8.180 nan 0.000 0.722 16 H N -0.156 118.957 119.070 0.073 0.000 3.243 16 H HA 0.376 4.932 4.556 -0.000 0.000 0.330 16 H C -1.741 173.580 175.328 -0.013 0.000 1.269 16 H CA -0.882 55.198 56.048 0.054 0.000 1.632 16 H CB 0.371 30.195 29.762 0.103 0.000 1.982 16 H HN -0.074 nan 8.280 nan 0.000 0.536 17 L N 4.203 125.448 121.223 0.037 0.000 2.434 17 L HA 0.484 4.824 4.340 -0.000 0.000 0.260 17 L C -1.604 175.178 176.870 -0.146 0.000 0.983 17 L CA -0.470 54.390 54.840 0.033 0.000 0.820 17 L CB 1.973 44.023 42.059 -0.014 0.000 1.361 17 L HN 0.679 nan 8.230 nan 0.000 0.410 18 H N 6.208 125.397 119.070 0.198 0.000 2.587 18 H HA 0.416 4.972 4.556 -0.000 0.000 0.325 18 H C -0.006 175.419 175.328 0.162 0.000 1.012 18 H CA -0.312 55.849 56.048 0.188 0.000 1.213 18 H CB 2.072 31.937 29.762 0.171 0.000 1.431 18 H HN 0.629 nan 8.280 nan 0.000 0.492 19 L N 2.381 123.759 121.223 0.258 0.000 2.640 19 L HA 0.074 4.414 4.340 -0.000 0.000 0.230 19 L C 0.738 177.746 176.870 0.230 0.000 1.123 19 L CA -0.007 54.965 54.840 0.220 0.000 0.900 19 L CB 0.147 42.313 42.059 0.177 0.000 1.146 19 L HN 0.520 nan 8.230 nan 0.000 0.484 20 R N 0.463 121.110 120.500 0.245 0.000 3.860 20 R HA -0.229 4.111 4.340 -0.000 0.000 0.460 20 R C -0.316 176.089 176.300 0.177 0.000 0.241 20 R CA 1.414 57.603 56.100 0.149 0.000 1.452 20 R CB -1.273 29.060 30.300 0.055 0.000 1.021 20 R HN 0.243 nan 8.270 nan 0.000 0.555 21 D N -1.792 118.668 120.400 0.099 0.000 2.768 21 D HA 0.503 5.142 4.640 -0.000 0.000 0.327 21 D C 0.645 176.991 176.300 0.076 0.000 1.302 21 D CA 1.205 55.270 54.000 0.108 0.000 0.897 21 D CB 0.809 41.599 40.800 -0.017 0.000 1.420 21 D HN 0.755 nan 8.370 nan 0.000 0.494 22 G N 0.814 109.659 108.800 0.075 0.000 2.614 22 G HA2 -0.356 3.603 3.960 -0.000 0.000 0.303 22 G HA3 -0.356 3.603 3.960 -0.000 0.000 0.303 22 G C 0.753 175.686 174.900 0.054 0.000 1.270 22 G CA 1.042 46.175 45.100 0.055 0.000 0.988 22 G HN 0.579 nan 8.290 nan 0.000 0.551 23 D N -0.323 120.101 120.400 0.040 0.000 2.117 23 D HA -0.034 4.606 4.640 -0.000 0.000 0.197 23 D C 2.467 178.787 176.300 0.032 0.000 0.987 23 D CA 1.837 55.858 54.000 0.035 0.000 0.829 23 D CB -0.283 40.535 40.800 0.030 0.000 0.961 23 D HN 0.395 nan 8.370 nan 0.000 0.460 24 M N 0.327 119.940 119.600 0.023 0.000 2.108 24 M HA -0.130 4.350 4.480 -0.000 0.000 0.261 24 M C 1.849 178.160 176.300 0.019 0.000 1.066 24 M CA 1.102 56.401 55.300 -0.002 0.000 1.107 24 M CB -0.310 32.276 32.600 -0.024 0.000 1.356 24 M HN 0.097 nan 8.290 nan 0.000 0.406 25 L N 0.333 121.592 121.223 0.059 0.000 2.042 25 L HA -0.199 4.140 4.340 -0.000 0.000 0.210 25 L C 1.934 178.853 176.870 0.081 0.000 1.076 25 L CA 2.047 56.945 54.840 0.097 0.000 0.749 25 L CB -0.863 41.289 42.059 0.155 0.000 0.893 25 L HN 0.350 nan 8.230 nan 0.000 0.432 26 K N -1.115 119.325 120.400 0.067 0.000 2.063 26 K HA -0.126 4.193 4.320 -0.000 0.000 0.208 26 K C 1.879 178.518 176.600 0.064 0.000 1.048 26 K CA 1.947 58.268 56.287 0.056 0.000 0.928 26 K CB -0.537 31.990 32.500 0.045 0.000 0.713 26 K HN 0.406 nan 8.250 nan 0.000 0.442 27 T N 0.886 115.483 114.554 0.071 0.000 2.812 27 T HA -0.091 4.259 4.350 -0.000 0.000 0.264 27 T C 2.077 176.912 174.700 0.224 0.000 1.042 27 T CA 1.481 63.651 62.100 0.116 0.000 1.140 27 T CB -0.134 68.778 68.868 0.072 0.000 0.870 27 T HN 0.222 nan 8.240 nan 0.000 0.445 28 V N -0.258 119.754 119.914 0.164 0.000 2.649 28 V HA 0.018 4.138 4.120 -0.000 0.000 0.248 28 V C 2.357 178.635 176.094 0.308 0.000 1.054 28 V CA 0.655 63.130 62.300 0.293 0.000 1.073 28 V CB -1.172 30.709 31.823 0.097 0.000 0.699 28 V HN 0.251 nan 8.190 nan 0.000 0.463 29 V N 1.363 121.364 119.914 0.145 0.000 2.231 29 V HA -0.200 3.919 4.120 -0.000 0.000 0.250 29 V C 0.593 176.688 176.094 0.001 0.000 1.058 29 V CA 3.292 65.611 62.300 0.032 0.000 1.022 29 V CB -2.024 29.796 31.823 -0.006 0.000 0.640 29 V HN 0.516 nan 8.190 nan 0.000 0.445 30 P HA -0.194 nan 4.420 nan 0.000 0.217 30 P C 1.289 178.541 177.300 -0.079 0.000 1.148 30 P CA 1.679 64.769 63.100 -0.016 0.000 0.834 30 P CB -0.187 31.445 31.700 -0.113 0.000 0.783 31 Y N -1.104 119.258 120.300 0.103 0.000 2.352 31 Y HA -0.106 4.444 4.550 -0.000 0.000 0.292 31 Y C 2.432 178.370 175.900 0.064 0.000 1.136 31 Y CA 1.449 59.612 58.100 0.103 0.000 1.227 31 Y CB -1.054 37.511 38.460 0.174 0.000 0.991 31 Y HN -0.026 nan 8.280 nan 0.000 0.545 32 T N -1.400 113.226 114.554 0.120 0.000 2.925 32 T HA -0.120 4.230 4.350 -0.000 0.000 0.245 32 T C 2.147 176.774 174.700 -0.122 0.000 1.025 32 T CA 1.262 63.384 62.100 0.036 0.000 1.149 32 T CB -0.441 68.303 68.868 -0.207 0.000 0.866 32 T HN 0.437 nan 8.240 nan 0.000 0.437 33 S N 1.658 117.111 115.700 -0.412 0.000 2.419 33 S HA -0.142 4.327 4.470 -0.000 0.000 0.235 33 S C 1.855 176.239 174.600 -0.361 0.000 1.019 33 S CA 1.352 59.319 58.200 -0.387 0.000 0.982 33 S CB -0.438 62.649 63.200 -0.190 0.000 0.789 33 S HN 0.556 nan 8.310 nan 0.000 0.490 34 E N 0.440 120.337 120.200 -0.504 0.000 2.150 34 E HA -0.025 4.325 4.350 -0.000 0.000 0.193 34 E C 1.697 178.062 176.600 -0.393 0.000 0.985 34 E CA 1.357 57.281 56.400 -0.793 0.000 0.814 34 E CB -0.012 29.466 29.700 -0.369 0.000 0.752 34 E HN 0.697 nan 8.360 nan 0.000 0.466 35 I N -0.968 119.459 120.570 -0.238 0.000 3.194 35 I HA 0.018 4.188 4.170 -0.000 0.000 0.271 35 I C 0.191 176.091 176.117 -0.362 0.000 1.150 35 I CA 0.095 61.206 61.300 -0.315 0.000 1.440 35 I CB -0.109 37.614 38.000 -0.463 0.000 1.276 35 I HN -0.079 nan 8.210 nan 0.000 0.457 36 Y N 1.395 121.665 120.300 -0.050 0.000 2.310 36 Y HA 0.441 4.990 4.550 -0.000 0.000 0.326 36 Y C 1.539 177.490 175.900 0.084 0.000 1.151 36 Y CA -0.258 57.837 58.100 -0.010 0.000 1.195 36 Y CB 0.934 39.386 38.460 -0.013 0.000 1.210 36 Y HN -0.062 nan 8.280 nan 0.000 0.483 37 G N 2.562 111.430 108.800 0.113 0.000 2.394 37 G HA2 0.002 3.961 3.960 -0.000 0.000 0.214 37 G HA3 0.002 3.961 3.960 -0.000 0.000 0.214 37 G C 0.336 175.199 174.900 -0.061 0.000 1.176 37 G CA 0.283 45.399 45.100 0.026 0.000 0.786 37 G HN 0.530 nan 8.290 nan 0.000 0.533 38 R N -1.534 118.869 120.500 -0.162 0.000 2.836 38 R HA 0.726 5.066 4.340 -0.000 0.000 0.269 38 R C -1.355 174.729 176.300 -0.360 0.000 1.010 38 R CA -0.410 55.443 56.100 -0.412 0.000 0.930 38 R CB 2.189 32.201 30.300 -0.481 0.000 1.218 38 R HN 0.269 nan 8.270 nan 0.000 0.473 39 A N 1.271 123.860 122.820 -0.386 0.000 2.547 39 A HA 0.494 4.814 4.320 -0.000 0.000 0.297 39 A C -1.236 176.171 177.584 -0.296 0.000 1.056 39 A CA -0.688 51.160 52.037 -0.315 0.000 0.688 39 A CB 1.278 20.296 19.000 0.029 0.000 1.282 39 A HN 0.488 nan 8.150 nan 0.000 0.400 40 I N 2.771 123.174 120.570 -0.278 0.000 2.363 40 I HA 0.167 4.337 4.170 -0.000 0.000 0.292 40 I C -0.149 175.913 176.117 -0.091 0.000 1.075 40 I CA 0.067 61.292 61.300 -0.125 0.000 1.333 40 I CB 0.825 38.828 38.000 0.004 0.000 1.415 40 I HN 0.319 nan 8.210 nan 0.000 0.502 41 V N 7.605 127.487 119.914 -0.053 0.000 2.385 41 V HA 0.223 4.343 4.120 -0.000 0.000 0.269 41 V C 0.782 176.881 176.094 0.008 0.000 1.043 41 V CA -0.696 61.590 62.300 -0.022 0.000 0.906 41 V CB 1.054 32.861 31.823 -0.027 0.000 0.995 41 V HN 0.570 nan 8.190 nan 0.000 0.467 42 M N 7.840 127.388 119.600 -0.086 0.000 2.248 42 M HA 0.219 4.699 4.480 -0.000 0.000 0.337 42 M C -1.449 174.967 176.300 0.194 0.000 1.121 42 M CA -1.858 53.405 55.300 -0.060 0.000 1.155 42 M CB 0.438 32.834 32.600 -0.340 0.000 1.514 42 M HN 0.340 nan 8.290 nan 0.000 0.452 43 P HA 0.048 nan 4.420 nan 0.000 0.268 43 P C 0.001 177.544 177.300 0.405 0.000 1.329 43 P CA 0.206 63.506 63.100 0.334 0.000 0.899 43 P CB -0.292 31.598 31.700 0.317 0.000 1.378 44 N N 1.428 120.384 118.700 0.427 0.000 2.926 44 N HA -0.009 4.731 4.740 -0.000 0.000 0.284 44 N C 0.057 175.677 175.510 0.183 0.000 1.303 44 N CA 0.214 53.487 53.050 0.372 0.000 1.062 44 N CB -1.008 37.609 38.487 0.217 0.000 1.389 44 N HN 0.193 nan 8.380 nan 0.000 0.538 45 L N -0.417 120.862 121.223 0.094 0.000 2.543 45 L HA 0.508 4.848 4.340 -0.000 0.000 0.231 45 L C 0.618 177.469 176.870 -0.031 0.000 1.194 45 L CA -1.064 53.763 54.840 -0.022 0.000 0.823 45 L CB 0.357 42.313 42.059 -0.171 0.000 1.374 45 L HN 0.241 nan 8.230 nan 0.000 0.507 46 A N 1.187 123.983 122.820 -0.040 0.000 2.431 46 A HA 0.633 4.953 4.320 -0.000 0.000 0.318 46 A C -2.199 175.370 177.584 -0.025 0.000 1.330 46 A CA -1.042 50.986 52.037 -0.016 0.000 0.804 46 A CB -0.359 18.643 19.000 0.003 0.000 1.135 46 A HN 0.491 nan 8.150 nan 0.000 0.483 47 P HA 0.562 nan 4.420 nan 0.000 0.278 47 P C -2.916 174.290 177.300 -0.156 0.000 1.258 47 P CA -1.607 61.440 63.100 -0.089 0.000 0.811 47 P CB 0.087 31.715 31.700 -0.121 0.000 1.063 48 P HA -0.024 nan 4.420 nan 0.000 0.269 48 P C -0.392 176.848 177.300 -0.099 0.000 1.217 48 P CA -0.001 62.966 63.100 -0.221 0.000 0.783 48 P CB 0.235 31.566 31.700 -0.615 0.000 0.898 49 V N 2.327 122.273 119.914 0.054 0.000 2.356 49 V HA 0.118 4.238 4.120 -0.000 0.000 0.258 49 V C 1.453 177.634 176.094 0.145 0.000 1.065 49 V CA 0.764 63.141 62.300 0.128 0.000 0.935 49 V CB -0.394 31.572 31.823 0.238 0.000 1.061 49 V HN 0.817 nan 8.190 nan 0.000 0.484 50 T N -0.584 114.027 114.554 0.096 0.000 3.043 50 T HA 0.184 4.534 4.350 -0.000 0.000 0.272 50 T C 0.473 175.267 174.700 0.157 0.000 0.990 50 T CA 0.304 62.447 62.100 0.070 0.000 0.897 50 T CB 0.326 69.184 68.868 -0.016 0.000 1.111 50 T HN 0.655 nan 8.240 nan 0.000 0.529 51 T N -1.321 113.387 114.554 0.256 0.000 2.900 51 T HA 0.594 4.944 4.350 -0.000 0.000 0.295 51 T C 1.183 176.094 174.700 0.352 0.000 1.044 51 T CA -0.544 61.728 62.100 0.288 0.000 0.995 51 T CB 1.837 70.789 68.868 0.140 0.000 1.072 51 T HN -0.180 nan 8.240 nan 0.000 0.473 52 V N 1.509 121.550 119.914 0.211 0.000 2.324 52 V HA -0.191 3.929 4.120 -0.000 0.000 0.250 52 V C 2.761 178.808 176.094 -0.078 0.000 1.060 52 V CA 2.483 64.693 62.300 -0.150 0.000 1.042 52 V CB -0.860 30.878 31.823 -0.142 0.000 0.650 52 V HN 1.087 nan 8.190 nan 0.000 0.450 53 E N 0.058 120.265 120.200 0.012 0.000 2.077 53 E HA -0.207 4.143 4.350 -0.000 0.000 0.193 53 E C 2.221 178.850 176.600 0.048 0.000 0.989 53 E CA 1.295 57.707 56.400 0.019 0.000 0.800 53 E CB -0.181 29.536 29.700 0.028 0.000 0.746 53 E HN 0.587 nan 8.360 nan 0.000 0.452 54 A N 0.995 123.867 122.820 0.087 0.000 1.968 54 A HA 0.018 4.338 4.320 -0.000 0.000 0.217 54 A C 2.325 180.007 177.584 0.163 0.000 1.169 54 A CA 1.408 53.509 52.037 0.106 0.000 0.638 54 A CB -0.509 18.552 19.000 0.102 0.000 0.812 54 A HN 0.391 nan 8.150 nan 0.000 0.446 55 A N -0.385 122.540 122.820 0.175 0.000 1.877 55 A HA -0.003 4.317 4.320 -0.000 0.000 0.216 55 A C 2.215 179.857 177.584 0.096 0.000 1.186 55 A CA 1.776 53.928 52.037 0.192 0.000 0.620 55 A CB -0.945 18.116 19.000 0.101 0.000 0.822 55 A HN 0.358 nan 8.150 nan 0.000 0.443 56 V N -0.109 119.814 119.914 0.014 0.000 2.295 56 V HA -0.258 3.862 4.120 -0.000 0.000 0.246 56 V C 3.062 179.182 176.094 0.043 0.000 1.049 56 V CA 2.049 64.346 62.300 -0.004 0.000 1.024 56 V CB -1.242 30.563 31.823 -0.030 0.000 0.648 56 V HN 0.617 nan 8.190 nan 0.000 0.447 57 A N -1.114 121.750 122.820 0.074 0.000 1.930 57 A HA -0.245 4.074 4.320 -0.000 0.000 0.217 57 A C 2.210 179.896 177.584 0.171 0.000 1.175 57 A CA 1.895 53.989 52.037 0.095 0.000 0.627 57 A CB -0.717 18.332 19.000 0.083 0.000 0.815 57 A HN 0.598 nan 8.150 nan 0.000 0.443 58 Y N 0.630 120.955 120.300 0.042 0.000 2.200 58 Y HA -0.165 4.385 4.550 -0.000 0.000 0.290 58 Y C 2.433 178.366 175.900 0.055 0.000 1.137 58 Y CA 1.698 59.832 58.100 0.057 0.000 1.163 58 Y CB -0.712 37.795 38.460 0.079 0.000 0.988 58 Y HN 0.381 nan 8.280 nan 0.000 0.518 59 R N -0.036 120.464 120.500 0.000 0.000 2.091 59 R HA -0.274 4.066 4.340 -0.000 0.000 0.238 59 R C 2.311 178.583 176.300 -0.047 0.000 1.136 59 R CA 1.981 58.017 56.100 -0.107 0.000 0.959 59 R CB -0.295 29.961 30.300 -0.073 0.000 0.856 59 R HN 0.337 nan 8.270 nan 0.000 0.437 60 Q N 0.669 120.476 119.800 0.011 0.000 2.050 60 Q HA -0.135 4.204 4.340 -0.000 0.000 0.202 60 Q C 1.979 178.002 176.000 0.039 0.000 0.980 60 Q CA 1.861 57.677 55.803 0.022 0.000 0.840 60 Q CB -0.089 28.666 28.738 0.029 0.000 0.898 60 Q HN 0.309 nan 8.270 nan 0.000 0.424 61 R N -0.444 120.103 120.500 0.078 0.000 2.105 61 R HA -0.115 4.225 4.340 -0.000 0.000 0.239 61 R C 2.330 178.674 176.300 0.074 0.000 1.135 61 R CA 1.566 57.727 56.100 0.102 0.000 0.967 61 R CB -0.457 29.958 30.300 0.191 0.000 0.861 61 R HN 0.365 nan 8.270 nan 0.000 0.442 62 I N 0.809 121.391 120.570 0.021 0.000 2.113 62 I HA -0.318 3.852 4.170 -0.000 0.000 0.238 62 I C 2.320 178.475 176.117 0.063 0.000 1.070 62 I CA 1.357 62.665 61.300 0.013 0.000 1.332 62 I CB -0.354 37.598 38.000 -0.080 0.000 1.044 62 I HN 0.129 nan 8.210 nan 0.000 0.402 63 L N 0.396 121.649 121.223 0.049 0.000 2.043 63 L HA -0.293 4.047 4.340 -0.000 0.000 0.212 63 L C 2.208 179.106 176.870 0.047 0.000 1.075 63 L CA 1.401 56.276 54.840 0.059 0.000 0.752 63 L CB -0.872 41.200 42.059 0.022 0.000 0.891 63 L HN 0.318 nan 8.230 nan 0.000 0.432 64 D N 0.178 120.600 120.400 0.037 0.000 2.149 64 D HA -0.170 4.470 4.640 -0.000 0.000 0.198 64 D C 2.023 178.339 176.300 0.026 0.000 0.990 64 D CA 1.565 55.583 54.000 0.029 0.000 0.839 64 D CB -0.027 40.793 40.800 0.034 0.000 0.948 64 D HN 0.370 nan 8.370 nan 0.000 0.460 65 A N 0.259 123.101 122.820 0.037 0.000 2.251 65 A HA 0.140 4.460 4.320 -0.000 0.000 0.209 65 A C 0.875 178.466 177.584 0.010 0.000 1.187 65 A CA -0.096 51.957 52.037 0.027 0.000 0.823 65 A CB 0.218 19.244 19.000 0.043 0.000 0.846 65 A HN 0.026 nan 8.150 nan 0.000 0.486 66 V N 2.260 122.190 119.914 0.026 0.000 2.508 66 V HA 0.182 4.302 4.120 -0.000 0.000 0.281 66 V C -2.238 173.803 176.094 -0.088 0.000 1.041 66 V CA -1.444 60.866 62.300 0.016 0.000 1.016 66 V CB 0.713 32.606 31.823 0.118 0.000 0.984 66 V HN 0.238 nan 8.190 nan 0.000 0.478 67 P HA 0.129 nan 4.420 nan 0.000 0.268 67 P C 0.827 177.919 177.300 -0.347 0.000 1.204 67 P CA 0.261 63.126 63.100 -0.392 0.000 0.768 67 P CB 0.748 32.020 31.700 -0.712 0.000 0.842 68 A N 6.753 129.460 122.820 -0.188 0.000 1.899 68 A HA -0.256 4.064 4.320 -0.000 0.000 0.230 68 A C -0.169 177.381 177.584 -0.057 0.000 1.593 68 A CA 2.594 54.573 52.037 -0.096 0.000 0.728 68 A CB -2.806 16.152 19.000 -0.069 0.000 0.848 68 A HN 0.575 nan 8.150 nan 0.000 0.490 69 P HA -0.118 nan 4.420 nan 0.000 0.216 69 P C 0.019 177.424 177.300 0.174 0.000 1.153 69 P CA 1.213 64.349 63.100 0.061 0.000 0.848 69 P CB -0.577 31.189 31.700 0.111 0.000 0.787 70 H N 0.837 119.918 119.070 0.018 0.000 3.192 70 H HA 0.003 4.559 4.556 -0.000 0.000 0.295 70 H C 0.098 175.468 175.328 0.070 0.000 0.943 70 H CA -0.505 55.568 56.048 0.040 0.000 1.416 70 H CB -0.074 29.709 29.762 0.036 0.000 1.434 70 H HN 0.065 nan 8.280 nan 0.000 0.565 71 D N 4.633 125.141 120.400 0.181 0.000 2.500 71 D HA 0.105 4.745 4.640 -0.000 0.000 0.219 71 D C -1.208 175.187 176.300 0.159 0.000 1.137 71 D CA -0.378 53.693 54.000 0.117 0.000 0.946 71 D CB -0.423 40.406 40.800 0.047 0.000 1.022 71 D HN 0.248 nan 8.370 nan 0.000 0.518 72 F N 2.073 122.030 119.950 0.013 0.000 2.540 72 F HA 0.552 5.079 4.527 -0.000 0.000 0.317 72 F C -0.959 174.818 175.800 -0.038 0.000 1.104 72 F CA -0.587 57.406 58.000 -0.012 0.000 0.913 72 F CB 2.068 41.083 39.000 0.024 0.000 1.170 72 F HN -0.032 nan 8.300 nan 0.000 0.450 73 T N 7.217 121.110 114.554 -1.102 0.000 2.847 73 T HA 0.403 4.753 4.350 -0.000 0.000 0.291 73 T C -2.926 171.071 174.700 -1.172 0.000 0.998 73 T CA -1.369 60.203 62.100 -0.880 0.000 0.967 73 T CB 1.546 70.148 68.868 -0.444 0.000 0.954 73 T HN 0.278 nan 8.240 nan 0.000 0.441 74 P HA 0.362 nan 4.420 nan 0.000 0.287 74 P C -0.824 176.298 177.300 -0.298 0.000 1.281 74 P CA -0.508 62.303 63.100 -0.481 0.000 0.781 74 P CB 0.700 32.280 31.700 -0.200 0.000 0.903 75 L N 4.259 125.343 121.223 -0.232 0.000 2.262 75 L HA 0.369 4.709 4.340 -0.000 0.000 0.288 75 L C 0.783 177.636 176.870 -0.027 0.000 1.035 75 L CA -0.729 54.036 54.840 -0.125 0.000 0.820 75 L CB 0.629 42.605 42.059 -0.138 0.000 1.204 75 L HN 0.174 nan 8.230 nan 0.000 0.424 76 M N 2.333 121.956 119.600 0.039 0.000 2.228 76 M HA 0.404 4.884 4.480 -0.000 0.000 0.326 76 M C 0.416 176.876 176.300 0.266 0.000 1.122 76 M CA -0.126 55.262 55.300 0.148 0.000 1.161 76 M CB 0.799 33.505 32.600 0.177 0.000 1.437 76 M HN 0.592 nan 8.290 nan 0.000 0.465 77 T N -1.876 112.848 114.554 0.284 0.000 2.896 77 T HA 0.552 4.902 4.350 -0.000 0.000 0.297 77 T C -0.868 173.881 174.700 0.082 0.000 1.108 77 T CA -0.917 61.298 62.100 0.193 0.000 1.004 77 T CB 1.930 70.843 68.868 0.075 0.000 1.159 77 T HN 0.805 nan 8.240 nan 0.000 0.499 78 C N 2.355 121.467 119.300 -0.314 0.000 2.355 78 C HA 0.623 5.083 4.460 -0.000 0.000 0.332 78 C C -0.294 174.607 174.990 -0.148 0.000 1.255 78 C CA -0.875 57.810 59.018 -0.556 0.000 1.792 78 C CB -0.597 26.297 27.740 -1.410 0.000 2.300 78 C HN 0.947 nan 8.230 nan 0.000 0.515 79 Y N 6.194 126.431 120.300 -0.104 0.000 2.436 79 Y HA 0.444 4.994 4.550 -0.000 0.000 0.343 79 Y C 0.206 176.091 175.900 -0.025 0.000 1.008 79 Y CA -0.340 57.771 58.100 0.020 0.000 1.241 79 Y CB 0.452 38.954 38.460 0.070 0.000 1.153 79 Y HN 0.607 nan 8.280 nan 0.000 0.521 80 L N 6.540 127.881 121.223 0.195 0.000 2.410 80 L HA 0.241 4.581 4.340 -0.000 0.000 0.273 80 L C 0.271 177.299 176.870 0.264 0.000 1.152 80 L CA 0.046 54.974 54.840 0.147 0.000 0.855 80 L CB 0.472 42.556 42.059 0.043 0.000 1.129 80 L HN 0.706 nan 8.230 nan 0.000 0.463 81 T N -2.556 112.084 114.554 0.144 0.000 2.900 81 T HA 0.233 4.582 4.350 -0.000 0.000 0.303 81 T C 0.336 175.076 174.700 0.067 0.000 1.142 81 T CA -0.859 61.307 62.100 0.110 0.000 1.007 81 T CB 1.881 70.775 68.868 0.042 0.000 1.156 81 T HN 0.425 nan 8.240 nan 0.000 0.490 82 D N 1.274 121.712 120.400 0.063 0.000 2.190 82 D HA -0.107 4.533 4.640 -0.000 0.000 0.200 82 D C 2.039 178.360 176.300 0.034 0.000 0.992 82 D CA 2.141 56.169 54.000 0.047 0.000 0.854 82 D CB -0.034 40.793 40.800 0.045 0.000 0.936 82 D HN 0.712 nan 8.370 nan 0.000 0.462 83 S N -0.676 115.042 115.700 0.030 0.000 2.556 83 S HA 0.072 4.542 4.470 -0.000 0.000 0.216 83 S C 0.616 175.229 174.600 0.022 0.000 0.970 83 S CA -0.628 57.586 58.200 0.023 0.000 0.912 83 S CB -0.144 63.068 63.200 0.019 0.000 0.790 83 S HN 0.139 nan 8.310 nan 0.000 0.504 84 L N 3.166 124.404 121.223 0.024 0.000 2.455 84 L HA 0.388 4.728 4.340 -0.000 0.000 0.272 84 L C -0.269 176.617 176.870 0.028 0.000 1.174 84 L CA 0.208 55.062 54.840 0.025 0.000 0.869 84 L CB 0.345 42.416 42.059 0.020 0.000 1.130 84 L HN 0.107 nan 8.230 nan 0.000 0.474 85 D N 6.920 127.343 120.400 0.037 0.000 2.336 85 D HA 0.231 4.871 4.640 -0.000 0.000 0.249 85 D C -1.747 174.580 176.300 0.046 0.000 1.213 85 D CA -2.062 51.962 54.000 0.040 0.000 0.870 85 D CB 1.333 42.160 40.800 0.045 0.000 1.076 85 D HN 0.388 nan 8.370 nan 0.000 0.483 86 P HA -0.181 nan 4.420 nan 0.000 0.217 86 P C 0.606 177.939 177.300 0.055 0.000 1.148 86 P CA 0.987 64.107 63.100 0.033 0.000 0.834 86 P CB 0.236 31.947 31.700 0.019 0.000 0.783 87 N N -0.643 118.092 118.700 0.059 0.000 2.457 87 N HA -0.111 4.629 4.740 -0.000 0.000 0.180 87 N C 1.701 177.270 175.510 0.098 0.000 1.050 87 N CA 0.733 53.826 53.050 0.071 0.000 0.906 87 N CB -0.459 38.061 38.487 0.055 0.000 0.968 87 N HN 0.294 nan 8.380 nan 0.000 0.445 88 E N 0.678 120.942 120.200 0.107 0.000 2.107 88 E HA -0.033 4.317 4.350 -0.000 0.000 0.191 88 E C 1.775 178.529 176.600 0.256 0.000 0.982 88 E CA 0.405 56.897 56.400 0.153 0.000 0.809 88 E CB -0.182 29.601 29.700 0.137 0.000 0.756 88 E HN 0.123 nan 8.360 nan 0.000 0.459 89 L N 1.187 122.535 121.223 0.209 0.000 2.056 89 L HA -0.094 4.246 4.340 -0.000 0.000 0.207 89 L C 2.263 179.308 176.870 0.292 0.000 1.078 89 L CA 2.158 57.137 54.840 0.231 0.000 0.749 89 L CB -0.541 41.546 42.059 0.046 0.000 0.901 89 L HN 0.280 nan 8.230 nan 0.000 0.433 90 E N -0.915 119.402 120.200 0.194 0.000 2.072 90 E HA -0.244 4.106 4.350 -0.000 0.000 0.191 90 E C 2.387 179.130 176.600 0.239 0.000 0.985 90 E CA 0.720 57.248 56.400 0.213 0.000 0.801 90 E CB -0.103 29.681 29.700 0.139 0.000 0.750 90 E HN 0.360 nan 8.360 nan 0.000 0.452 91 R N -0.157 120.447 120.500 0.174 0.000 2.080 91 R HA -0.137 4.203 4.340 -0.000 0.000 0.236 91 R C 2.424 178.778 176.300 0.091 0.000 1.137 91 R CA 1.608 57.774 56.100 0.111 0.000 0.943 91 R CB -0.833 29.515 30.300 0.080 0.000 0.846 91 R HN 0.317 nan 8.270 nan 0.000 0.431 92 G N 0.197 109.068 108.800 0.118 0.000 2.440 92 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.218 92 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.218 92 G C 1.299 176.241 174.900 0.070 0.000 1.154 92 G CA 0.645 45.674 45.100 -0.119 0.000 0.767 92 G HN 0.343 nan 8.290 nan 0.000 0.552 93 F N 2.340 122.379 119.950 0.149 0.000 2.084 93 F HA -0.043 4.484 4.527 -0.000 0.000 0.296 93 F C 2.433 178.263 175.800 0.050 0.000 1.111 93 F CA 1.575 59.654 58.000 0.132 0.000 1.224 93 F CB -0.425 38.662 39.000 0.144 0.000 0.991 93 F HN 0.053 nan 8.300 nan 0.000 0.471 94 N N 0.870 119.611 118.700 0.068 0.000 2.137 94 N HA -0.201 4.539 4.740 -0.000 0.000 0.190 94 N C 1.297 176.736 175.510 -0.118 0.000 1.017 94 N CA 1.794 54.797 53.050 -0.078 0.000 0.859 94 N CB -0.615 37.888 38.487 0.025 0.000 1.002 94 N HN 0.565 nan 8.380 nan 0.000 0.428 95 E N -0.385 119.767 120.200 -0.080 0.000 2.445 95 E HA 0.205 4.555 4.350 -0.000 0.000 0.189 95 E C 0.803 177.329 176.600 -0.123 0.000 1.069 95 E CA 0.205 56.547 56.400 -0.097 0.000 0.871 95 E CB -0.085 29.563 29.700 -0.087 0.000 0.991 95 E HN 0.311 nan 8.360 nan 0.000 0.481 96 G N 1.174 109.882 108.800 -0.153 0.000 2.168 96 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.257 96 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.257 96 G C 0.955 175.793 174.900 -0.104 0.000 0.997 96 G CA 0.505 45.520 45.100 -0.142 0.000 0.708 96 G HN 0.302 nan 8.290 nan 0.000 0.520 97 V N -0.706 119.123 119.914 -0.143 0.000 2.302 97 V HA 0.231 4.351 4.120 -0.000 0.000 0.243 97 V C 1.402 177.417 176.094 -0.132 0.000 1.036 97 V CA 1.452 63.614 62.300 -0.230 0.000 1.020 97 V CB -0.237 31.325 31.823 -0.435 0.000 0.657 97 V HN 0.354 nan 8.190 nan 0.000 0.453 98 F N 0.287 120.308 119.950 0.118 0.000 2.404 98 F HA 0.239 4.766 4.527 -0.000 0.000 0.358 98 F C 1.425 177.374 175.800 0.248 0.000 1.120 98 F CA -0.399 57.702 58.000 0.168 0.000 1.144 98 F CB 1.320 40.433 39.000 0.189 0.000 1.133 98 F HN -0.127 nan 8.300 nan 0.000 0.495 99 T N 2.272 117.061 114.554 0.391 0.000 3.014 99 T HA 0.243 4.593 4.350 -0.000 0.000 0.263 99 T C 0.608 175.568 174.700 0.433 0.000 1.078 99 T CA 0.865 63.188 62.100 0.372 0.000 1.135 99 T CB 0.127 69.142 68.868 0.245 0.000 0.895 99 T HN 0.661 nan 8.240 nan 0.000 0.480 100 A N -0.242 122.777 122.820 0.332 0.000 2.557 100 A HA 0.876 5.196 4.320 -0.000 0.000 0.292 100 A C -1.417 176.201 177.584 0.057 0.000 1.139 100 A CA -0.391 51.768 52.037 0.203 0.000 0.665 100 A CB 0.634 19.798 19.000 0.274 0.000 1.285 100 A HN 0.331 nan 8.150 nan 0.000 0.433 104 Y N 4.608 124.827 120.300 -0.135 0.000 2.354 104 Y HA 0.640 5.190 4.550 -0.000 0.000 0.322 104 Y C -1.708 174.171 175.900 -0.035 0.000 1.253 104 Y CA -1.747 56.284 58.100 -0.116 0.000 1.272 104 Y CB 0.731 39.099 38.460 -0.154 0.000 1.255 104 Y HN 0.465 nan 8.280 nan 0.000 0.500 105 P HA -0.002 nan 4.420 nan 0.000 0.264 105 P C -1.033 176.341 177.300 0.123 0.000 1.183 105 P CA 0.020 63.171 63.100 0.085 0.000 0.763 105 P CB 0.326 32.029 31.700 0.005 0.000 0.807 106 A N 4.015 126.916 122.820 0.135 0.000 2.401 106 A HA 0.311 4.631 4.320 -0.000 0.000 0.259 106 A C 0.184 177.845 177.584 0.128 0.000 1.103 106 A CA -0.271 51.846 52.037 0.134 0.000 0.789 106 A CB -0.110 18.968 19.000 0.131 0.000 1.035 106 A HN 0.555 nan 8.150 nan 0.000 0.491 107 N N 1.188 119.956 118.700 0.113 0.000 2.269 107 N HA 0.457 5.197 4.740 -0.000 0.000 0.304 107 N C 0.570 176.130 175.510 0.083 0.000 1.072 107 N CA 0.046 53.157 53.050 0.101 0.000 0.802 107 N CB 2.154 40.684 38.487 0.072 0.000 1.348 107 N HN 0.594 nan 8.380 nan 0.000 0.484 108 A N 0.827 123.690 122.820 0.071 0.000 2.016 108 A HA -0.046 4.273 4.320 -0.000 0.000 0.217 108 A C 1.567 179.170 177.584 0.031 0.000 1.162 108 A CA 1.179 53.243 52.037 0.045 0.000 0.662 108 A CB -0.421 18.593 19.000 0.023 0.000 0.812 108 A HN 0.654 nan 8.150 nan 0.000 0.450 109 T N 0.906 115.477 114.554 0.029 0.000 3.160 109 T HA 0.032 4.381 4.350 -0.000 0.000 0.257 109 T C 0.566 175.272 174.700 0.010 0.000 1.147 109 T CA 0.853 62.961 62.100 0.014 0.000 1.064 109 T CB -0.454 68.419 68.868 0.008 0.000 0.949 109 T HN 0.451 nan 8.240 nan 0.000 0.526 110 T N 3.864 118.435 114.554 0.028 0.000 2.834 110 T HA 0.080 4.430 4.350 -0.000 0.000 0.298 110 T C 0.443 175.160 174.700 0.028 0.000 0.966 110 T CA -0.612 61.506 62.100 0.030 0.000 1.141 110 T CB 0.361 69.269 68.868 0.065 0.000 0.905 110 T HN 0.256 nan 8.240 nan 0.000 0.535 111 N N 2.261 120.965 118.700 0.007 0.000 2.412 111 N HA -0.090 4.650 4.740 -0.000 0.000 0.254 111 N C 1.552 177.106 175.510 0.074 0.000 1.232 111 N CA 0.395 53.458 53.050 0.022 0.000 0.880 111 N CB 0.846 39.318 38.487 -0.024 0.000 1.076 111 N HN 0.689 nan 8.380 nan 0.000 0.458 112 S N 1.670 117.407 115.700 0.061 0.000 2.440 112 S HA -0.166 4.304 4.470 -0.000 0.000 0.238 112 S C 1.577 176.209 174.600 0.053 0.000 1.010 112 S CA 1.439 59.672 58.200 0.056 0.000 0.972 112 S CB -0.364 62.860 63.200 0.039 0.000 0.774 112 S HN 0.653 nan 8.310 nan 0.000 0.501 113 S N -0.693 115.054 115.700 0.079 0.000 2.575 113 S HA 0.247 4.717 4.470 -0.000 0.000 0.215 113 S C 0.764 175.260 174.600 -0.175 0.000 0.966 113 S CA -0.177 58.020 58.200 -0.005 0.000 0.911 113 S CB -0.418 62.784 63.200 0.005 0.000 0.780 113 S HN 0.693 nan 8.310 nan 0.000 0.514 114 H N 0.215 119.213 119.070 -0.120 0.000 3.058 114 H HA 0.573 5.129 4.556 -0.000 0.000 0.266 114 H C 0.902 176.116 175.328 -0.191 0.000 1.135 114 H CA 0.241 56.147 56.048 -0.236 0.000 1.174 114 H CB 1.267 30.921 29.762 -0.180 0.000 1.581 114 H HN 0.542 nan 8.280 nan 0.000 0.553 115 G N -0.780 108.066 108.800 0.076 0.000 2.428 115 G HA2 0.385 4.344 3.960 -0.000 0.000 0.304 115 G HA3 0.385 4.344 3.960 -0.000 0.000 0.304 115 G C -1.797 173.199 174.900 0.160 0.000 1.303 115 G CA -0.540 44.681 45.100 0.200 0.000 0.825 115 G HN -0.020 nan 8.290 nan 0.000 0.484 116 V N 0.689 120.707 119.914 0.173 0.000 2.513 116 V HA 0.488 4.607 4.120 -0.000 0.000 0.299 116 V C 1.437 177.594 176.094 0.105 0.000 1.035 116 V CA 0.361 62.736 62.300 0.125 0.000 0.889 116 V CB 1.696 33.598 31.823 0.133 0.000 0.988 116 V HN 1.144 nan 8.190 nan 0.000 0.440 117 T N -0.236 114.366 114.554 0.079 0.000 3.035 117 T HA 0.154 4.504 4.350 -0.000 0.000 0.259 117 T C 0.590 175.334 174.700 0.073 0.000 1.078 117 T CA 0.616 62.758 62.100 0.070 0.000 1.132 117 T CB 0.114 69.012 68.868 0.050 0.000 0.900 117 T HN 0.914 nan 8.240 nan 0.000 0.480 118 S N -1.005 114.735 115.700 0.066 0.000 2.611 118 S HA 0.408 4.878 4.470 -0.000 0.000 0.270 118 S C 0.430 175.057 174.600 0.045 0.000 1.131 118 S CA -0.402 57.833 58.200 0.058 0.000 0.826 118 S CB 1.200 64.425 63.200 0.041 0.000 1.095 118 S HN -0.120 nan 8.310 nan 0.000 0.461 119 V N 1.317 121.250 119.914 0.032 0.000 2.427 119 V HA -0.091 4.029 4.120 -0.000 0.000 0.248 119 V C 2.389 178.488 176.094 0.008 0.000 1.051 119 V CA 2.126 64.436 62.300 0.016 0.000 1.048 119 V CB -0.805 31.014 31.823 -0.007 0.000 0.666 119 V HN 0.989 nan 8.190 nan 0.000 0.456 120 D N 0.346 120.748 120.400 0.004 0.000 2.149 120 D HA -0.157 4.483 4.640 -0.000 0.000 0.198 120 D C 2.156 178.461 176.300 0.008 0.000 0.990 120 D CA 1.557 55.558 54.000 0.001 0.000 0.839 120 D CB 0.134 40.934 40.800 -0.001 0.000 0.948 120 D HN 0.440 nan 8.370 nan 0.000 0.460 121 A N 0.873 123.703 122.820 0.016 0.000 2.070 121 A HA -0.109 4.211 4.320 -0.000 0.000 0.220 121 A C 1.984 179.580 177.584 0.019 0.000 1.159 121 A CA 0.725 52.774 52.037 0.019 0.000 0.656 121 A CB -0.508 18.508 19.000 0.027 0.000 0.800 121 A HN 0.463 nan 8.150 nan 0.000 0.453 122 I N -5.333 115.248 120.570 0.018 0.000 3.736 122 I HA 0.230 4.400 4.170 -0.000 0.000 0.338 122 I C 1.148 177.268 176.117 0.004 0.000 1.558 122 I CA -0.332 60.977 61.300 0.015 0.000 1.147 122 I CB 0.244 38.258 38.000 0.022 0.000 1.275 122 I HN -0.078 nan 8.210 nan 0.000 0.454 123 M N 1.400 121.000 119.600 0.001 0.000 2.108 123 M HA -0.022 4.457 4.480 -0.000 0.000 0.261 123 M C -0.322 175.974 176.300 -0.007 0.000 1.066 123 M CA 1.998 57.295 55.300 -0.005 0.000 1.107 123 M CB -2.220 30.376 32.600 -0.006 0.000 1.356 123 M HN 0.234 nan 8.290 nan 0.000 0.406 124 P HA -0.096 nan 4.420 nan 0.000 0.215 124 P C 2.109 179.405 177.300 -0.007 0.000 1.153 124 P CA 1.118 64.217 63.100 -0.002 0.000 0.853 124 P CB -0.180 31.522 31.700 0.004 0.000 0.788 125 V N -0.610 119.299 119.914 -0.007 0.000 2.307 125 V HA -0.205 3.915 4.120 -0.000 0.000 0.245 125 V C 2.514 178.587 176.094 -0.034 0.000 1.045 125 V CA 1.547 63.837 62.300 -0.017 0.000 1.024 125 V CB -1.106 30.708 31.823 -0.015 0.000 0.651 125 V HN -0.008 nan 8.190 nan 0.000 0.449 126 L N -0.418 120.786 121.223 -0.031 0.000 2.012 126 L HA -0.228 4.112 4.340 -0.000 0.000 0.210 126 L C 2.522 179.365 176.870 -0.046 0.000 1.073 126 L CA 2.006 56.821 54.840 -0.042 0.000 0.748 126 L CB -0.771 41.269 42.059 -0.031 0.000 0.891 126 L HN 0.388 nan 8.230 nan 0.000 0.431 127 E N -0.160 120.021 120.200 -0.032 0.000 2.118 127 E HA -0.276 4.074 4.350 -0.000 0.000 0.195 127 E C 2.246 178.824 176.600 -0.035 0.000 0.992 127 E CA 1.076 57.458 56.400 -0.030 0.000 0.804 127 E CB -0.139 29.550 29.700 -0.018 0.000 0.741 127 E HN 0.260 nan 8.360 nan 0.000 0.458 128 R N 0.707 121.186 120.500 -0.035 0.000 2.148 128 R HA -0.039 4.301 4.340 -0.000 0.000 0.227 128 R C 2.073 178.326 176.300 -0.078 0.000 1.103 128 R CA 1.081 57.159 56.100 -0.036 0.000 0.983 128 R CB -0.007 30.283 30.300 -0.018 0.000 0.874 128 R HN 0.157 nan 8.270 nan 0.000 0.451 129 M N -0.617 118.917 119.600 -0.110 0.000 2.123 129 M HA -0.076 4.403 4.480 -0.000 0.000 0.263 129 M C 2.168 178.372 176.300 -0.160 0.000 1.069 129 M CA 1.704 56.892 55.300 -0.187 0.000 1.133 129 M CB -0.356 32.142 32.600 -0.170 0.000 1.356 129 M HN 0.223 nan 8.290 nan 0.000 0.415 130 E N 1.200 121.340 120.200 -0.100 0.000 2.058 130 E HA -0.261 4.089 4.350 -0.000 0.000 0.194 130 E C 2.044 178.605 176.600 -0.065 0.000 0.997 130 E CA 1.484 57.838 56.400 -0.077 0.000 0.801 130 E CB 0.021 29.691 29.700 -0.051 0.000 0.746 130 E HN 0.352 nan 8.360 nan 0.000 0.450 131 K N 0.793 121.162 120.400 -0.051 0.000 2.026 131 K HA -0.154 4.166 4.320 -0.000 0.000 0.208 131 K C 2.257 178.852 176.600 -0.010 0.000 1.048 131 K CA 1.842 58.114 56.287 -0.026 0.000 0.929 131 K CB -0.323 32.170 32.500 -0.012 0.000 0.713 131 K HN 0.361 nan 8.250 nan 0.000 0.439 132 I N -2.946 117.609 120.570 -0.026 0.000 3.428 132 I HA 0.219 4.389 4.170 -0.000 0.000 0.286 132 I C 0.735 176.895 176.117 0.073 0.000 1.287 132 I CA 0.556 61.891 61.300 0.058 0.000 1.396 132 I CB -0.157 37.911 38.000 0.113 0.000 1.062 132 I HN 0.282 nan 8.210 nan 0.000 0.471 133 G N 2.708 111.468 108.800 -0.067 0.000 2.291 133 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.271 133 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.271 133 G C -0.094 174.707 174.900 -0.165 0.000 1.099 133 G CA 0.344 45.407 45.100 -0.062 0.000 0.919 133 G HN 0.561 nan 8.290 nan 0.000 0.496 134 M N 1.187 120.518 119.600 -0.449 0.000 2.157 134 M HA 0.525 5.004 4.480 -0.000 0.000 0.354 134 M C -2.121 174.016 176.300 -0.273 0.000 1.170 134 M CA -2.351 52.566 55.300 -0.640 0.000 1.060 134 M CB 1.451 33.429 32.600 -1.036 0.000 1.615 134 M HN 0.020 nan 8.290 nan 0.000 0.460 135 P HA 0.170 nan 4.420 nan 0.000 0.275 135 P C -1.362 175.898 177.300 -0.066 0.000 1.227 135 P CA -0.454 62.582 63.100 -0.107 0.000 0.781 135 P CB 0.648 32.251 31.700 -0.162 0.000 0.906 136 L N 4.205 125.400 121.223 -0.047 0.000 2.272 136 L HA 0.376 4.716 4.340 -0.000 0.000 0.289 136 L C -0.962 175.886 176.870 -0.036 0.000 1.032 136 L CA -0.353 54.456 54.840 -0.051 0.000 0.810 136 L CB 0.317 42.346 42.059 -0.051 0.000 1.205 136 L HN 0.195 nan 8.230 nan 0.000 0.422 137 L N 6.154 127.340 121.223 -0.061 0.000 2.282 137 L HA 0.612 4.952 4.340 -0.000 0.000 0.288 137 L C -0.708 176.071 176.870 -0.153 0.000 1.033 137 L CA -0.857 53.937 54.840 -0.076 0.000 0.807 137 L CB 1.615 43.631 42.059 -0.071 0.000 1.209 137 L HN 0.312 nan 8.230 nan 0.000 0.423 138 V N 1.749 121.572 119.914 -0.152 0.000 2.540 138 V HA 0.206 4.326 4.120 -0.000 0.000 0.302 138 V C -0.470 175.479 176.094 -0.242 0.000 1.035 138 V CA -0.632 61.545 62.300 -0.205 0.000 0.873 138 V CB 1.730 33.444 31.823 -0.182 0.000 0.992 138 V HN 0.695 nan 8.190 nan 0.000 0.428 139 H N 3.365 122.225 119.070 -0.350 0.000 2.872 139 H HA 0.490 5.046 4.556 -0.000 0.000 0.273 139 H C 0.758 175.809 175.328 -0.463 0.000 1.205 139 H CA -0.303 55.623 56.048 -0.203 0.000 1.342 139 H CB 0.726 30.450 29.762 -0.063 0.000 1.469 139 H HN 0.815 nan 8.280 nan 0.000 0.487 140 G N 5.039 113.532 108.800 -0.511 0.000 2.865 140 G HA2 0.148 4.108 3.960 -0.000 0.000 0.292 140 G HA3 0.148 4.108 3.960 -0.000 0.000 0.292 140 G C -0.589 173.911 174.900 -0.666 0.000 0.800 140 G CA -0.343 43.914 45.100 -1.404 0.000 1.838 140 G HN 0.721 nan 8.290 nan 0.000 0.535 141 E N 0.166 120.108 120.200 -0.430 0.000 2.331 141 E HA 0.340 4.690 4.350 -0.000 0.000 0.275 141 E C -0.722 175.946 176.600 0.114 0.000 0.895 141 E CA -0.955 55.450 56.400 0.008 0.000 0.753 141 E CB 2.914 32.671 29.700 0.095 0.000 1.216 141 E HN 0.262 nan 8.360 nan 0.000 0.434 142 V N -0.168 119.801 119.914 0.092 0.000 2.407 142 V HA 0.401 4.521 4.120 -0.000 0.000 0.278 142 V C 0.738 176.711 176.094 -0.202 0.000 1.037 142 V CA -0.285 61.958 62.300 -0.095 0.000 0.900 142 V CB 0.992 32.697 31.823 -0.198 0.000 0.983 142 V HN 0.897 nan 8.190 nan 0.000 0.459 143 T N 0.597 115.015 114.554 -0.226 0.000 3.206 143 T HA 0.250 4.600 4.350 -0.000 0.000 0.253 143 T C 0.469 175.176 174.700 0.011 0.000 1.042 143 T CA -0.035 62.016 62.100 -0.082 0.000 0.931 143 T CB -1.244 67.621 68.868 -0.004 0.000 1.029 143 T HN 0.864 nan 8.240 nan 0.000 0.564 144 H N 0.832 119.928 119.070 0.043 0.000 3.070 144 H HA 0.385 4.940 4.556 -0.000 0.000 0.313 144 H C 1.708 177.053 175.328 0.028 0.000 0.997 144 H CA -0.385 55.683 56.048 0.033 0.000 1.438 144 H CB 0.888 30.669 29.762 0.032 0.000 1.455 144 H HN 0.349 nan 8.280 nan 0.000 0.575 145 A N 3.526 126.439 122.820 0.156 0.000 2.032 145 A HA -0.241 4.078 4.320 -0.000 0.000 0.221 145 A C 1.977 179.609 177.584 0.081 0.000 1.165 145 A CA 1.859 53.948 52.037 0.087 0.000 0.645 145 A CB -0.283 18.752 19.000 0.058 0.000 0.807 145 A HN 0.951 nan 8.150 nan 0.000 0.453 146 D N -0.795 119.664 120.400 0.098 0.000 2.349 146 D HA 0.055 4.695 4.640 -0.000 0.000 0.224 146 D C 0.315 176.667 176.300 0.087 0.000 1.029 146 D CA 0.001 54.048 54.000 0.079 0.000 0.879 146 D CB -0.158 40.680 40.800 0.064 0.000 0.906 146 D HN 0.459 nan 8.370 nan 0.000 0.528 147 I N 1.365 121.994 120.570 0.098 0.000 2.353 147 I HA 0.091 4.261 4.170 -0.000 0.000 0.293 147 I C 0.156 176.313 176.117 0.067 0.000 0.992 147 I CA -0.921 60.426 61.300 0.080 0.000 1.268 147 I CB 1.490 39.528 38.000 0.064 0.000 1.387 147 I HN -0.219 nan 8.210 nan 0.000 0.478 148 D N 4.947 125.395 120.400 0.081 0.000 2.493 148 D HA -0.040 4.600 4.640 -0.000 0.000 0.240 148 D C 1.268 177.618 176.300 0.084 0.000 1.142 148 D CA 0.344 54.408 54.000 0.106 0.000 0.872 148 D CB 0.861 41.750 40.800 0.148 0.000 1.173 148 D HN 0.523 nan 8.370 nan 0.000 0.467 149 I N 3.427 124.018 120.570 0.035 0.000 2.185 149 I HA -0.335 3.835 4.170 -0.000 0.000 0.246 149 I C 1.179 177.184 176.117 -0.188 0.000 1.088 149 I CA 1.398 62.624 61.300 -0.122 0.000 1.347 149 I CB -0.058 37.789 38.000 -0.254 0.000 1.041 149 I HN 0.529 nan 8.210 nan 0.000 0.415 150 F N 0.553 120.514 119.950 0.020 0.000 2.604 150 F HA -0.135 4.392 4.527 -0.000 0.000 0.298 150 F C 1.733 177.520 175.800 -0.022 0.000 1.131 150 F CA 0.711 58.709 58.000 -0.003 0.000 1.457 150 F CB -0.344 38.661 39.000 0.008 0.000 1.095 150 F HN 0.142 nan 8.300 nan 0.000 0.574 151 D N -0.708 119.775 120.400 0.138 0.000 2.369 151 D HA 0.056 4.695 4.640 -0.000 0.000 0.211 151 D C 2.003 178.335 176.300 0.053 0.000 1.077 151 D CA 0.149 54.203 54.000 0.089 0.000 0.842 151 D CB -0.096 40.760 40.800 0.092 0.000 0.947 151 D HN 0.242 nan 8.370 nan 0.000 0.509 152 R N 0.765 121.282 120.500 0.029 0.000 2.105 152 R HA -0.126 4.214 4.340 -0.000 0.000 0.239 152 R C 1.956 178.298 176.300 0.070 0.000 1.135 152 R CA 0.944 57.061 56.100 0.029 0.000 0.967 152 R CB -0.094 30.205 30.300 -0.001 0.000 0.861 152 R HN 0.301 nan 8.270 nan 0.000 0.442 153 E N 1.063 121.291 120.200 0.047 0.000 2.028 153 E HA -0.136 4.214 4.350 -0.000 0.000 0.190 153 E C 2.090 178.783 176.600 0.156 0.000 0.984 153 E CA 0.987 57.443 56.400 0.093 0.000 0.800 153 E CB -0.059 29.639 29.700 -0.004 0.000 0.758 153 E HN 0.310 nan 8.360 nan 0.000 0.448 154 A N 1.501 124.369 122.820 0.080 0.000 1.908 154 A HA -0.185 4.135 4.320 -0.000 0.000 0.218 154 A C 2.204 179.832 177.584 0.072 0.000 1.181 154 A CA 1.349 53.432 52.037 0.076 0.000 0.627 154 A CB -0.533 18.500 19.000 0.054 0.000 0.818 154 A HN 0.155 nan 8.150 nan 0.000 0.445 155 R N -2.055 118.489 120.500 0.074 0.000 2.189 155 R HA -0.073 4.267 4.340 -0.000 0.000 0.223 155 R C 1.832 178.156 176.300 0.041 0.000 1.092 155 R CA 1.172 57.300 56.100 0.047 0.000 0.989 155 R CB -0.526 29.799 30.300 0.043 0.000 0.876 155 R HN 0.678 nan 8.270 nan 0.000 0.457 156 F N 1.368 121.287 119.950 -0.051 0.000 2.163 156 F HA -0.094 4.433 4.527 -0.000 0.000 0.297 156 F C 2.031 177.740 175.800 -0.153 0.000 1.094 156 F CA 0.973 58.920 58.000 -0.088 0.000 1.290 156 F CB -0.154 38.808 39.000 -0.064 0.000 1.017 156 F HN -0.166 nan 8.300 nan 0.000 0.483 157 I N 0.919 121.486 120.570 -0.006 0.000 2.068 157 I HA -0.388 3.782 4.170 -0.000 0.000 0.238 157 I C 2.319 178.242 176.117 -0.323 0.000 1.046 157 I CA 2.369 63.514 61.300 -0.259 0.000 1.306 157 I CB -0.877 36.997 38.000 -0.210 0.000 1.023 157 I HN 0.267 nan 8.210 nan 0.000 0.399 158 E N 0.700 120.790 120.200 -0.183 0.000 2.106 158 E HA -0.133 4.217 4.350 -0.000 0.000 0.192 158 E C 2.103 178.611 176.600 -0.153 0.000 0.984 158 E CA 1.630 57.952 56.400 -0.129 0.000 0.806 158 E CB -0.262 29.403 29.700 -0.058 0.000 0.750 158 E HN 0.423 nan 8.360 nan 0.000 0.458 159 S N 0.221 115.806 115.700 -0.191 0.000 2.439 159 S HA 0.026 4.495 4.470 -0.000 0.000 0.224 159 S C 1.959 176.382 174.600 -0.294 0.000 1.029 159 S CA 0.582 58.671 58.200 -0.185 0.000 0.946 159 S CB 0.482 63.611 63.200 -0.120 0.000 0.797 159 S HN 0.089 nan 8.310 nan 0.000 0.504 160 V N 0.352 119.928 119.914 -0.563 0.000 2.948 160 V HA 0.196 4.316 4.120 -0.000 0.000 0.234 160 V C 1.937 177.645 176.094 -0.643 0.000 1.205 160 V CA 0.552 62.435 62.300 -0.696 0.000 1.234 160 V CB -0.527 30.597 31.823 -1.165 0.000 1.020 160 V HN 0.273 nan 8.190 nan 0.000 0.491 161 M N 0.751 119.837 119.600 -0.856 0.000 2.180 161 M HA -0.180 4.300 4.480 -0.000 0.000 0.260 161 M C 2.091 178.273 176.300 -0.196 0.000 1.071 161 M CA 2.036 57.056 55.300 -0.465 0.000 1.096 161 M CB -0.633 31.685 32.600 -0.470 0.000 1.276 161 M HN 0.249 nan 8.290 nan 0.000 0.426 162 E N -0.133 119.973 120.200 -0.157 0.000 2.035 162 E HA -0.196 4.153 4.350 -0.000 0.000 0.204 162 E C -0.231 176.358 176.600 -0.019 0.000 1.025 162 E CA 2.437 58.850 56.400 0.021 0.000 0.835 162 E CB -2.063 27.652 29.700 0.026 0.000 0.764 162 E HN 0.384 nan 8.360 nan 0.000 0.457 163 P HA -0.190 nan 4.420 nan 0.000 0.215 163 P C 1.919 179.184 177.300 -0.059 0.000 1.163 163 P CA 1.236 64.297 63.100 -0.065 0.000 0.894 163 P CB -0.308 31.336 31.700 -0.092 0.000 0.791 164 L N -0.264 120.905 121.223 -0.090 0.000 2.042 164 L HA -0.144 4.196 4.340 -0.000 0.000 0.210 164 L C 2.460 179.310 176.870 -0.033 0.000 1.076 164 L CA 1.918 56.717 54.840 -0.068 0.000 0.749 164 L CB -0.949 41.054 42.059 -0.094 0.000 0.893 164 L HN -0.206 nan 8.230 nan 0.000 0.432 165 R N -1.065 119.427 120.500 -0.014 0.000 2.148 165 R HA -0.100 4.240 4.340 -0.000 0.000 0.223 165 R C 2.253 178.557 176.300 0.007 0.000 1.088 165 R CA 1.394 57.502 56.100 0.014 0.000 0.985 165 R CB -0.287 30.048 30.300 0.058 0.000 0.880 165 R HN 0.576 nan 8.270 nan 0.000 0.451 166 Q N -0.022 119.779 119.800 0.002 0.000 2.079 166 Q HA -0.099 4.241 4.340 -0.000 0.000 0.200 166 Q C 2.103 178.098 176.000 -0.009 0.000 0.974 166 Q CA 1.149 56.951 55.803 -0.001 0.000 0.840 166 Q CB -0.021 28.719 28.738 0.003 0.000 0.898 166 Q HN 0.201 nan 8.270 nan 0.000 0.430 167 R N 0.194 120.685 120.500 -0.016 0.000 2.148 167 R HA 0.010 4.350 4.340 -0.000 0.000 0.223 167 R C 0.112 176.402 176.300 -0.016 0.000 1.088 167 R CA 0.631 56.721 56.100 -0.016 0.000 0.985 167 R CB 0.262 30.550 30.300 -0.020 0.000 0.880 167 R HN 0.160 nan 8.270 nan 0.000 0.451 168 L N 1.018 122.231 121.223 -0.016 0.000 2.599 168 L HA 0.197 4.537 4.340 -0.000 0.000 0.241 168 L C 1.217 178.078 176.870 -0.015 0.000 1.207 168 L CA -0.350 54.479 54.840 -0.018 0.000 0.987 168 L CB 1.535 43.580 42.059 -0.024 0.000 1.318 168 L HN 0.048 nan 8.230 nan 0.000 0.458 169 T N -2.703 111.844 114.554 -0.013 0.000 2.897 169 T HA -0.185 4.165 4.350 -0.000 0.000 0.271 169 T C 1.557 176.247 174.700 -0.016 0.000 1.084 169 T CA 1.301 63.394 62.100 -0.011 0.000 1.123 169 T CB 0.113 68.975 68.868 -0.010 0.000 0.865 169 T HN 0.490 nan 8.240 nan 0.000 0.496 170 A N 0.118 122.925 122.820 -0.023 0.000 2.267 170 A HA 0.553 4.873 4.320 -0.000 0.000 0.213 170 A C 0.832 178.391 177.584 -0.042 0.000 1.192 170 A CA -0.488 51.530 52.037 -0.032 0.000 0.851 170 A CB -0.245 18.735 19.000 -0.033 0.000 0.881 170 A HN 0.488 nan 8.150 nan 0.000 0.494 171 L N 1.264 122.465 121.223 -0.036 0.000 2.499 171 L HA 0.191 4.531 4.340 -0.000 0.000 0.273 171 L C -0.222 176.631 176.870 -0.029 0.000 1.195 171 L CA 0.333 55.146 54.840 -0.044 0.000 0.882 171 L CB 0.323 42.360 42.059 -0.037 0.000 1.133 171 L HN 0.195 nan 8.230 nan 0.000 0.483 172 K N 4.366 124.733 120.400 -0.054 0.000 2.258 172 K HA 0.581 4.901 4.320 -0.000 0.000 0.284 172 K C -1.103 175.550 176.600 0.088 0.000 1.051 172 K CA -0.474 55.803 56.287 -0.018 0.000 0.923 172 K CB 1.384 33.748 32.500 -0.225 0.000 1.046 172 K HN 0.392 nan 8.250 nan 0.000 0.474 173 V N 2.981 123.025 119.914 0.218 0.000 2.709 173 V HA 0.322 4.442 4.120 -0.000 0.000 0.308 173 V C -0.738 175.405 176.094 0.082 0.000 1.062 173 V CA -1.059 61.315 62.300 0.124 0.000 0.901 173 V CB 2.073 33.936 31.823 0.067 0.000 1.003 173 V HN 0.468 nan 8.190 nan 0.000 0.425 174 V N 4.370 124.284 119.914 -0.000 0.000 2.384 174 V HA 0.391 4.511 4.120 -0.000 0.000 0.287 174 V C -0.364 175.722 176.094 -0.013 0.000 1.020 174 V CA -0.389 61.849 62.300 -0.103 0.000 0.850 174 V CB 1.594 33.370 31.823 -0.078 0.000 0.987 174 V HN 0.795 nan 8.190 nan 0.000 0.436 175 F N 4.816 124.664 119.950 -0.169 0.000 2.423 175 F HA 0.295 4.822 4.527 -0.000 0.000 0.356 175 F C 1.053 176.701 175.800 -0.253 0.000 1.170 175 F CA -0.754 57.154 58.000 -0.153 0.000 1.163 175 F CB 0.332 39.292 39.000 -0.066 0.000 1.318 175 F HN 0.556 nan 8.300 nan 0.000 0.569 176 E N 3.912 124.091 120.200 -0.035 0.000 2.418 176 E HA -0.094 4.256 4.350 -0.000 0.000 0.261 176 E C 0.132 176.391 176.600 -0.568 0.000 1.070 176 E CA -0.015 56.168 56.400 -0.362 0.000 0.931 176 E CB 0.122 29.520 29.700 -0.504 0.000 0.954 176 E HN 0.686 nan 8.360 nan 0.000 0.439 177 H N -1.172 117.796 119.070 -0.170 0.000 1.799 177 H HA -0.209 4.347 4.556 -0.000 0.000 0.315 177 H C 0.093 175.189 175.328 -0.387 0.000 0.805 177 H CA 0.356 56.245 56.048 -0.264 0.000 1.047 177 H CB -2.335 27.237 29.762 -0.316 0.000 1.526 177 H HN 0.418 nan 8.280 nan 0.000 0.272 178 I N -0.855 119.549 120.570 -0.278 0.000 2.634 178 I HA 0.344 4.514 4.170 -0.000 0.000 0.284 178 I C 1.019 176.899 176.117 -0.395 0.000 1.124 178 I CA 0.181 61.204 61.300 -0.461 0.000 1.417 178 I CB 1.496 39.106 38.000 -0.649 0.000 1.396 178 I HN 0.591 nan 8.210 nan 0.000 0.571 179 T N -0.190 114.120 114.554 -0.406 0.000 3.144 179 T HA 0.225 4.575 4.350 -0.000 0.000 0.290 179 T C 0.456 175.041 174.700 -0.191 0.000 0.966 179 T CA 0.284 62.166 62.100 -0.364 0.000 0.907 179 T CB -0.395 68.159 68.868 -0.524 0.000 1.152 179 T HN 0.900 nan 8.240 nan 0.000 0.532 180 T N -1.080 113.362 114.554 -0.186 0.000 2.916 180 T HA 0.509 4.859 4.350 -0.000 0.000 0.292 180 T C 0.765 175.529 174.700 0.107 0.000 1.064 180 T CA -0.857 61.204 62.100 -0.066 0.000 1.011 180 T CB 2.743 71.496 68.868 -0.192 0.000 1.152 180 T HN 0.060 nan 8.240 nan 0.000 0.510 181 K N 0.425 121.065 120.400 0.401 0.000 2.217 181 K HA -0.111 4.209 4.320 -0.000 0.000 0.202 181 K C 0.925 177.573 176.600 0.080 0.000 1.051 181 K CA 1.600 57.968 56.287 0.135 0.000 0.952 181 K CB -0.383 32.142 32.500 0.043 0.000 0.736 181 K HN 0.645 nan 8.250 nan 0.000 0.453 182 D N 0.877 121.348 120.400 0.120 0.000 2.104 182 D HA -0.175 4.465 4.640 -0.000 0.000 0.194 182 D C 1.853 178.192 176.300 0.065 0.000 0.994 182 D CA 1.877 55.929 54.000 0.085 0.000 0.830 182 D CB -0.094 40.755 40.800 0.080 0.000 0.959 182 D HN 0.395 nan 8.370 nan 0.000 0.452 183 A N 0.582 123.384 122.820 -0.030 0.000 1.929 183 A HA 0.098 4.418 4.320 -0.000 0.000 0.216 183 A C 2.224 179.742 177.584 -0.110 0.000 1.176 183 A CA 1.705 53.655 52.037 -0.144 0.000 0.628 183 A CB -0.823 17.818 19.000 -0.599 0.000 0.816 183 A HN 0.228 nan 8.150 nan 0.000 0.444 184 A N 0.362 123.110 122.820 -0.120 0.000 1.877 184 A HA -0.197 4.123 4.320 -0.000 0.000 0.216 184 A C 1.768 179.275 177.584 -0.128 0.000 1.186 184 A CA 1.955 53.909 52.037 -0.139 0.000 0.620 184 A CB -0.606 18.324 19.000 -0.116 0.000 0.822 184 A HN 0.446 nan 8.150 nan 0.000 0.443 185 D N -1.773 118.597 120.400 -0.050 0.000 2.117 185 D HA -0.138 4.501 4.640 -0.000 0.000 0.198 185 D C 1.691 177.988 176.300 -0.005 0.000 0.982 185 D CA 1.475 55.450 54.000 -0.043 0.000 0.828 185 D CB -0.533 40.270 40.800 0.005 0.000 0.967 185 D HN 0.582 nan 8.370 nan 0.000 0.464 186 Y N 1.742 122.022 120.300 -0.034 0.000 2.070 186 Y HA -0.277 4.273 4.550 -0.000 0.000 0.280 186 Y C 2.294 178.200 175.900 0.010 0.000 1.148 186 Y CA 1.435 59.550 58.100 0.026 0.000 1.125 186 Y CB -0.475 38.059 38.460 0.124 0.000 0.975 186 Y HN -0.200 nan 8.280 nan 0.000 0.492 187 V N 1.205 121.161 119.914 0.070 0.000 2.295 187 V HA -0.337 3.783 4.120 -0.000 0.000 0.246 187 V C 2.531 178.493 176.094 -0.221 0.000 1.049 187 V CA 2.334 64.617 62.300 -0.028 0.000 1.024 187 V CB -0.856 30.980 31.823 0.022 0.000 0.648 187 V HN 0.423 nan 8.190 nan 0.000 0.447 188 R N 0.318 120.534 120.500 -0.473 0.000 2.117 188 R HA -0.214 4.126 4.340 -0.000 0.000 0.243 188 R C 1.306 177.438 176.300 -0.280 0.000 1.143 188 R CA 2.185 57.826 56.100 -0.765 0.000 0.968 188 R CB -0.265 29.659 30.300 -0.627 0.000 0.863 188 R HN 0.489 nan 8.270 nan 0.000 0.444 189 D N -0.318 119.973 120.400 -0.181 0.000 2.340 189 D HA 0.137 4.777 4.640 -0.000 0.000 0.217 189 D C 0.408 176.639 176.300 -0.115 0.000 1.081 189 D CA 0.436 54.371 54.000 -0.107 0.000 0.842 189 D CB 0.642 41.384 40.800 -0.097 0.000 0.934 189 D HN 0.380 nan 8.370 nan 0.000 0.511 190 G N 0.546 109.271 108.800 -0.124 0.000 2.543 190 G HA2 0.281 4.241 3.960 -0.000 0.000 0.290 190 G HA3 0.281 4.241 3.960 -0.000 0.000 0.290 190 G C 0.384 175.284 174.900 -0.001 0.000 1.310 190 G CA -0.540 44.481 45.100 -0.132 0.000 1.025 190 G HN 0.184 nan 8.290 nan 0.000 0.502 191 N N -1.780 116.919 118.700 -0.001 0.000 2.447 191 N HA 0.169 4.909 4.740 -0.000 0.000 0.271 191 N C 0.635 176.193 175.510 0.079 0.000 1.226 191 N CA -0.494 52.576 53.050 0.033 0.000 0.980 191 N CB 0.683 39.176 38.487 0.011 0.000 1.206 191 N HN 0.431 nan 8.380 nan 0.000 0.558 192 E N -0.576 119.662 120.200 0.063 0.000 2.455 192 E HA -0.122 4.227 4.350 -0.000 0.000 0.202 192 E C 0.716 177.398 176.600 0.136 0.000 1.045 192 E CA 1.067 57.514 56.400 0.078 0.000 0.872 192 E CB -0.295 29.414 29.700 0.014 0.000 0.792 192 E HN 0.523 nan 8.360 nan 0.000 0.542 193 R N -0.045 120.530 120.500 0.124 0.000 2.334 193 R HA 0.244 4.584 4.340 -0.000 0.000 0.216 193 R C -0.303 176.183 176.300 0.311 0.000 0.905 193 R CA -0.202 55.985 56.100 0.146 0.000 1.064 193 R CB 0.294 30.617 30.300 0.038 0.000 1.046 193 R HN 0.058 nan 8.270 nan 0.000 0.508 194 L N 0.350 121.743 121.223 0.284 0.000 2.356 194 L HA 0.652 4.992 4.340 -0.000 0.000 0.277 194 L C -1.022 175.871 176.870 0.039 0.000 0.996 194 L CA -0.503 54.441 54.840 0.174 0.000 0.822 194 L CB 1.638 43.757 42.059 0.100 0.000 1.256 194 L HN -0.010 nan 8.230 nan 0.000 0.413 195 A N 3.669 126.314 122.820 -0.291 0.000 2.475 195 A HA 1.066 5.386 4.320 -0.000 0.000 0.281 195 A C -1.299 176.064 177.584 -0.368 0.000 1.263 195 A CA -0.117 51.615 52.037 -0.509 0.000 0.776 195 A CB 1.578 19.803 19.000 -1.292 0.000 1.347 195 A HN 1.300 nan 8.150 nan 0.000 0.443 196 A N -0.712 121.794 122.820 -0.524 0.000 2.606 196 A HA 0.839 5.158 4.320 -0.000 0.000 0.293 196 A C -0.388 176.808 177.584 -0.647 0.000 1.082 196 A CA 0.154 51.947 52.037 -0.407 0.000 0.685 196 A CB 1.025 19.895 19.000 -0.216 0.000 1.284 196 A HN 1.950 nan 8.150 nan 0.000 0.408 197 T N -0.844 113.475 114.554 -0.393 0.000 2.885 197 T HA 0.809 5.159 4.350 -0.000 0.000 0.285 197 T C -0.492 174.179 174.700 -0.048 0.000 1.019 197 T CA -0.491 61.461 62.100 -0.248 0.000 1.010 197 T CB 1.030 69.862 68.868 -0.060 0.000 1.022 197 T HN 0.558 nan 8.240 nan 0.000 0.466 198 I N 2.321 122.986 120.570 0.158 0.000 2.533 198 I HA 0.385 4.555 4.170 -0.000 0.000 0.290 198 I C 0.691 177.071 176.117 0.439 0.000 1.056 198 I CA -1.000 60.454 61.300 0.257 0.000 1.057 198 I CB 2.622 40.792 38.000 0.282 0.000 1.240 198 I HN 0.955 nan 8.210 nan 0.000 0.423 199 T N 2.128 116.878 114.554 0.328 0.000 2.874 199 T HA 0.355 4.705 4.350 -0.000 0.000 0.281 199 T C -1.821 172.939 174.700 0.101 0.000 0.994 199 T CA -1.611 60.642 62.100 0.255 0.000 1.015 199 T CB 1.499 70.454 68.868 0.146 0.000 1.028 199 T HN 0.349 nan 8.240 nan 0.000 0.523 200 P HA -0.142 nan 4.420 nan 0.000 0.217 200 P C 1.804 178.960 177.300 -0.240 0.000 1.151 200 P CA 1.094 63.900 63.100 -0.489 0.000 0.828 200 P CB -0.024 31.275 31.700 -0.669 0.000 0.788 201 Q N 0.566 120.159 119.800 -0.344 0.000 2.135 201 Q HA -0.215 4.125 4.340 -0.000 0.000 0.204 201 Q C 1.669 177.609 176.000 -0.100 0.000 0.981 201 Q CA 1.870 57.603 55.803 -0.117 0.000 0.856 201 Q CB -1.807 26.801 28.738 -0.218 0.000 0.902 201 Q HN 0.404 nan 8.270 nan 0.000 0.425 202 H N 0.246 119.316 119.070 0.000 0.000 2.524 202 H HA 0.142 4.698 4.556 -0.000 0.000 0.282 202 H C 1.856 177.182 175.328 -0.004 0.000 1.016 202 H CA 1.032 57.092 56.048 0.020 0.000 1.270 202 H CB 0.191 29.951 29.762 -0.003 0.000 1.394 202 H HN 0.140 nan 8.280 nan 0.000 0.568 203 L N -0.855 120.388 121.223 0.033 0.000 2.298 203 L HA 0.038 4.377 4.340 -0.000 0.000 0.209 203 L C 1.885 178.662 176.870 -0.155 0.000 1.084 203 L CA 0.513 55.327 54.840 -0.042 0.000 0.816 203 L CB -0.007 42.018 42.059 -0.057 0.000 0.967 203 L HN 0.303 nan 8.230 nan 0.000 0.460 204 M N -1.294 118.135 119.600 -0.286 0.000 2.334 204 M HA 0.096 4.576 4.480 -0.000 0.000 0.266 204 M C -0.024 175.735 176.300 -0.902 0.000 1.082 204 M CA 1.247 56.150 55.300 -0.663 0.000 1.141 204 M CB 0.344 32.314 32.600 -1.049 0.000 1.380 204 M HN -0.013 nan 8.290 nan 0.000 0.440 205 F N -0.339 119.548 119.950 -0.105 0.000 2.664 205 F HA 0.356 4.883 4.527 -0.000 0.000 0.329 205 F C -0.083 175.800 175.800 0.137 0.000 1.090 205 F CA -1.323 56.566 58.000 -0.184 0.000 0.978 205 F CB 1.174 40.050 39.000 -0.207 0.000 1.378 205 F HN 0.023 nan 8.300 nan 0.000 0.495 206 N N -1.236 117.872 118.700 0.680 0.000 2.761 206 N HA 0.358 5.098 4.740 -0.000 0.000 0.283 206 N C 0.247 175.983 175.510 0.376 0.000 1.377 206 N CA -1.096 52.209 53.050 0.424 0.000 0.791 206 N CB 0.934 39.595 38.487 0.289 0.000 1.540 206 N HN 0.567 nan 8.380 nan 0.000 0.539 207 R N -0.421 120.236 120.500 0.261 0.000 2.170 207 R HA -0.148 4.192 4.340 -0.000 0.000 0.242 207 R C 0.393 176.766 176.300 0.121 0.000 1.145 207 R CA 1.483 57.715 56.100 0.221 0.000 0.984 207 R CB -0.853 29.595 30.300 0.246 0.000 0.869 207 R HN 0.465 nan 8.270 nan 0.000 0.455 208 N N 1.096 119.814 118.700 0.031 0.000 2.104 208 N HA -0.152 4.588 4.740 -0.000 0.000 0.190 208 N C 1.386 176.823 175.510 -0.123 0.000 1.024 208 N CA 1.640 54.633 53.050 -0.096 0.000 0.853 208 N CB -0.427 37.933 38.487 -0.211 0.000 1.008 208 N HN 0.534 nan 8.380 nan 0.000 0.424 209 H N -0.959 118.148 119.070 0.062 0.000 2.456 209 H HA 0.016 4.572 4.556 -0.000 0.000 0.296 209 H C 1.891 177.178 175.328 -0.068 0.000 1.079 209 H CA 1.151 57.194 56.048 -0.008 0.000 1.322 209 H CB 0.012 29.757 29.762 -0.029 0.000 1.388 209 H HN 0.222 nan 8.280 nan 0.000 0.538 210 M N -0.252 119.405 119.600 0.094 0.000 2.476 210 M HA 0.072 4.552 4.480 -0.000 0.000 0.262 210 M C 0.489 176.817 176.300 0.046 0.000 1.111 210 M CA 1.188 56.525 55.300 0.061 0.000 1.127 210 M CB 0.591 33.260 32.600 0.115 0.000 1.376 210 M HN 0.243 nan 8.290 nan 0.000 0.465 211 L N -0.934 120.313 121.223 0.039 0.000 2.993 211 L HA 0.291 4.631 4.340 -0.000 0.000 0.264 211 L C -0.143 176.727 176.870 -0.001 0.000 1.154 211 L CA -0.483 54.370 54.840 0.023 0.000 0.972 211 L CB 1.290 43.375 42.059 0.042 0.000 1.373 211 L HN -0.157 nan 8.230 nan 0.000 0.564 212 V N 1.184 121.088 119.914 -0.016 0.000 2.432 212 V HA 0.514 4.633 4.120 -0.000 0.000 0.275 212 V C 1.192 177.275 176.094 -0.019 0.000 1.043 212 V CA 0.537 62.822 62.300 -0.026 0.000 0.925 212 V CB 0.739 32.532 31.823 -0.050 0.000 0.985 212 V HN 0.520 nan 8.190 nan 0.000 0.466 213 G N 3.425 112.217 108.800 -0.014 0.000 2.176 213 G HA2 0.153 4.113 3.960 -0.000 0.000 0.253 213 G HA3 0.153 4.113 3.960 -0.000 0.000 0.253 213 G C 0.579 175.474 174.900 -0.008 0.000 0.979 213 G CA -0.149 44.946 45.100 -0.010 0.000 0.641 213 G HN 2.119 nan 8.290 nan 0.000 0.530 214 G N -2.575 106.220 108.800 -0.009 0.000 2.333 214 G HA2 0.467 4.427 3.960 -0.000 0.000 0.330 214 G HA3 0.467 4.427 3.960 -0.000 0.000 0.330 214 G C -0.706 174.188 174.900 -0.011 0.000 1.465 214 G CA 0.217 45.311 45.100 -0.010 0.000 0.996 214 G HN 1.675 nan 8.290 nan 0.000 0.655 215 V N 0.965 120.867 119.914 -0.019 0.000 2.432 215 V HA 0.721 4.841 4.120 -0.000 0.000 0.275 215 V C 0.349 176.425 176.094 -0.032 0.000 1.043 215 V CA -0.569 61.715 62.300 -0.027 0.000 0.925 215 V CB 0.645 32.439 31.823 -0.047 0.000 0.985 215 V HN 0.653 nan 8.190 nan 0.000 0.466 216 R N 7.948 128.436 120.500 -0.020 0.000 2.335 216 R HA 0.338 4.678 4.340 -0.000 0.000 0.302 216 R C -1.925 174.357 176.300 -0.031 0.000 1.147 216 R CA -1.692 54.398 56.100 -0.017 0.000 1.111 216 R CB 1.138 31.435 30.300 -0.004 0.000 1.122 216 R HN 0.591 nan 8.270 nan 0.000 0.557 217 P HA -0.184 nan 4.420 nan 0.000 0.221 217 P C 0.509 177.710 177.300 -0.165 0.000 1.145 217 P CA 1.240 64.239 63.100 -0.167 0.000 0.795 217 P CB 0.182 31.702 31.700 -0.300 0.000 0.775 218 H N -1.022 118.087 119.070 0.065 0.000 2.546 218 H HA 0.151 4.707 4.556 -0.000 0.000 0.277 218 H C 1.739 177.121 175.328 0.090 0.000 1.004 218 H CA 0.659 56.758 56.048 0.085 0.000 1.231 218 H CB -0.074 29.732 29.762 0.072 0.000 1.382 218 H HN 0.243 nan 8.280 nan 0.000 0.580 219 L N -0.069 121.226 121.223 0.121 0.000 2.693 219 L HA 0.054 4.394 4.340 -0.000 0.000 0.235 219 L C 0.049 176.966 176.870 0.078 0.000 1.127 219 L CA -0.245 54.636 54.840 0.068 0.000 0.914 219 L CB 0.231 42.267 42.059 -0.037 0.000 1.193 219 L HN 0.087 nan 8.230 nan 0.000 0.502 220 Y N 2.004 122.286 120.300 -0.030 0.000 2.365 220 Y HA 0.370 4.920 4.550 -0.000 0.000 0.340 220 Y C 0.118 175.995 175.900 -0.038 0.000 1.016 220 Y CA -1.330 56.743 58.100 -0.044 0.000 1.196 220 Y CB 0.411 38.827 38.460 -0.074 0.000 1.167 220 Y HN 0.201 nan 8.280 nan 0.000 0.509 221 C N 5.379 124.332 119.300 -0.577 0.000 3.321 221 C HA 0.758 5.218 4.460 -0.000 0.000 0.329 221 C C -1.534 173.173 174.990 -0.472 0.000 1.394 221 C CA -1.630 57.100 59.018 -0.480 0.000 1.291 221 C CB 0.829 28.440 27.740 -0.216 0.000 1.606 221 C HN 0.832 nan 8.230 nan 0.000 0.463 222 L N 1.595 122.632 121.223 -0.310 0.000 2.329 222 L HA 0.623 4.963 4.340 -0.000 0.000 0.279 222 L C -2.297 174.391 176.870 -0.303 0.000 1.014 222 L CA -1.679 53.035 54.840 -0.209 0.000 0.814 222 L CB 1.780 43.804 42.059 -0.057 0.000 1.257 222 L HN 0.481 nan 8.230 nan 0.000 0.424 223 P HA 0.174 nan 4.420 nan 0.000 0.274 223 P C -0.241 176.987 177.300 -0.120 0.000 1.231 223 P CA -0.351 62.604 63.100 -0.241 0.000 0.790 223 P CB 0.852 32.364 31.700 -0.313 0.000 0.951 224 I N 2.026 122.506 120.570 -0.150 0.000 2.813 224 I HA -0.052 4.118 4.170 -0.000 0.000 0.287 224 I C 0.253 176.426 176.117 0.094 0.000 1.196 224 I CA -0.042 61.195 61.300 -0.105 0.000 1.421 224 I CB 0.195 38.005 38.000 -0.317 0.000 1.365 224 I HN 0.158 nan 8.210 nan 0.000 0.591 225 L N 7.664 128.996 121.223 0.182 0.000 2.525 225 L HA 0.011 4.351 4.340 -0.000 0.000 0.278 225 L C 0.384 177.466 176.870 0.354 0.000 1.218 225 L CA 0.266 55.277 54.840 0.284 0.000 0.878 225 L CB -0.189 42.005 42.059 0.225 0.000 1.127 225 L HN 0.583 nan 8.230 nan 0.000 0.492 226 K N 3.196 123.786 120.400 0.316 0.000 2.416 226 K HA 0.454 4.774 4.320 -0.000 0.000 0.244 226 K C -0.209 176.560 176.600 0.282 0.000 1.044 226 K CA -0.862 55.607 56.287 0.302 0.000 0.972 226 K CB 0.637 33.185 32.500 0.081 0.000 1.286 226 K HN 0.467 nan 8.250 nan 0.000 0.500 227 R N 0.403 121.085 120.500 0.303 0.000 2.738 227 R HA 0.108 4.448 4.340 -0.000 0.000 0.268 227 R C 1.089 177.495 176.300 0.177 0.000 1.062 227 R CA -0.257 55.958 56.100 0.191 0.000 1.158 227 R CB 0.098 30.453 30.300 0.091 0.000 1.046 227 R HN 0.626 nan 8.270 nan 0.000 0.493 228 N N 1.199 119.954 118.700 0.092 0.000 2.132 228 N HA -0.230 4.509 4.740 -0.000 0.000 0.191 228 N C 1.710 177.230 175.510 0.017 0.000 1.015 228 N CA 1.913 55.006 53.050 0.072 0.000 0.864 228 N CB -0.155 38.362 38.487 0.051 0.000 1.006 228 N HN 0.741 nan 8.380 nan 0.000 0.430 229 I N -1.367 119.163 120.570 -0.067 0.000 2.248 229 I HA -0.260 3.910 4.170 -0.000 0.000 0.248 229 I C 1.991 177.991 176.117 -0.195 0.000 1.107 229 I CA 1.431 62.629 61.300 -0.169 0.000 1.373 229 I CB -0.767 37.062 38.000 -0.284 0.000 1.055 229 I HN 0.149 nan 8.210 nan 0.000 0.418 230 H N 0.888 119.970 119.070 0.020 0.000 2.326 230 H HA -0.152 4.404 4.556 -0.000 0.000 0.301 230 H C 2.233 177.570 175.328 0.015 0.000 1.081 230 H CA 2.021 58.078 56.048 0.015 0.000 1.334 230 H CB -0.410 29.372 29.762 0.034 0.000 1.385 230 H HN 0.571 nan 8.280 nan 0.000 0.504 231 Q N 0.641 120.536 119.800 0.159 0.000 2.135 231 Q HA -0.181 4.159 4.340 -0.000 0.000 0.204 231 Q C 2.044 178.065 176.000 0.035 0.000 0.981 231 Q CA 1.275 57.142 55.803 0.106 0.000 0.856 231 Q CB 0.263 29.073 28.738 0.120 0.000 0.902 231 Q HN 0.383 nan 8.270 nan 0.000 0.425 232 Q N -0.183 119.625 119.800 0.013 0.000 2.084 232 Q HA -0.122 4.218 4.340 -0.000 0.000 0.202 232 Q C 2.051 178.029 176.000 -0.038 0.000 0.978 232 Q CA 1.441 57.231 55.803 -0.022 0.000 0.844 232 Q CB -0.536 28.185 28.738 -0.029 0.000 0.898 232 Q HN 0.486 nan 8.270 nan 0.000 0.426 233 A N 1.160 123.959 122.820 -0.035 0.000 1.883 233 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 233 A C 2.295 179.849 177.584 -0.050 0.000 1.186 233 A CA 1.381 53.393 52.037 -0.043 0.000 0.624 233 A CB -0.839 18.144 19.000 -0.028 0.000 0.822 233 A HN 0.326 nan 8.150 nan 0.000 0.444 234 L N -1.224 119.980 121.223 -0.032 0.000 2.046 234 L HA -0.214 4.126 4.340 -0.000 0.000 0.208 234 L C 2.857 179.676 176.870 -0.086 0.000 1.077 234 L CA 1.689 56.500 54.840 -0.049 0.000 0.747 234 L CB -0.576 41.475 42.059 -0.014 0.000 0.896 234 L HN 0.359 nan 8.230 nan 0.000 0.432 235 R N 0.187 120.632 120.500 -0.092 0.000 2.105 235 R HA -0.174 4.166 4.340 -0.000 0.000 0.239 235 R C 2.174 178.381 176.300 -0.155 0.000 1.135 235 R CA 1.478 57.489 56.100 -0.149 0.000 0.967 235 R CB -0.316 29.910 30.300 -0.124 0.000 0.861 235 R HN 0.481 nan 8.270 nan 0.000 0.442 236 E N 0.627 120.766 120.200 -0.102 0.000 2.072 236 E HA -0.191 4.158 4.350 -0.000 0.000 0.191 236 E C 1.937 178.488 176.600 -0.082 0.000 0.985 236 E CA 0.867 57.218 56.400 -0.082 0.000 0.801 236 E CB -0.136 29.526 29.700 -0.063 0.000 0.750 236 E HN 0.095 nan 8.360 nan 0.000 0.452 237 L N 1.287 122.456 121.223 -0.090 0.000 1.990 237 L HA -0.202 4.138 4.340 -0.000 0.000 0.213 237 L C 2.530 179.388 176.870 -0.018 0.000 1.072 237 L CA 1.809 56.602 54.840 -0.078 0.000 0.755 237 L CB -0.690 41.304 42.059 -0.108 0.000 0.889 237 L HN 0.162 nan 8.230 nan 0.000 0.432 238 V N -2.182 117.681 119.914 -0.085 0.000 2.343 238 V HA -0.165 3.955 4.120 -0.000 0.000 0.247 238 V C 2.445 178.494 176.094 -0.075 0.000 1.051 238 V CA 1.626 63.859 62.300 -0.112 0.000 1.036 238 V CB -1.899 29.633 31.823 -0.484 0.000 0.654 238 V HN 0.457 nan 8.190 nan 0.000 0.451 239 A N 1.324 124.040 122.820 -0.173 0.000 2.067 239 A HA -0.089 4.231 4.320 -0.000 0.000 0.219 239 A C 2.543 180.158 177.584 0.050 0.000 1.158 239 A CA 2.001 54.018 52.037 -0.034 0.000 0.661 239 A CB -0.899 18.055 19.000 -0.077 0.000 0.801 239 A HN 1.002 nan 8.150 nan 0.000 0.452 240 S N -1.601 114.095 115.700 -0.007 0.000 2.423 240 S HA 0.251 4.721 4.470 -0.000 0.000 0.231 240 S C 1.616 176.120 174.600 -0.159 0.000 1.014 240 S CA 1.493 59.681 58.200 -0.021 0.000 0.965 240 S CB -0.429 62.775 63.200 0.007 0.000 0.785 240 S HN 1.894 nan 8.310 nan 0.000 0.495 241 G N 0.101 108.728 108.800 -0.289 0.000 2.179 241 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.220 241 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.220 241 G C -0.051 174.778 174.900 -0.119 0.000 0.990 241 G CA -0.133 44.590 45.100 -0.629 0.000 0.646 241 G HN 0.650 nan 8.290 nan 0.000 0.517 242 F N 2.601 122.491 119.950 -0.100 0.000 2.579 242 F HA 0.285 4.812 4.527 -0.000 0.000 0.397 242 F C 1.771 177.587 175.800 0.027 0.000 1.027 242 F CA 1.147 59.132 58.000 -0.026 0.000 1.217 242 F CB 0.745 39.736 39.000 -0.016 0.000 0.986 242 F HN 0.413 nan 8.300 nan 0.000 0.551 243 Q N 3.931 123.431 119.800 -0.500 0.000 2.360 243 Q HA 0.175 4.515 4.340 -0.000 0.000 0.202 243 Q C 0.744 176.518 176.000 -0.377 0.000 0.915 243 Q CA 0.718 56.333 55.803 -0.313 0.000 0.943 243 Q CB 0.009 28.611 28.738 -0.228 0.000 1.064 243 Q HN 0.712 nan 8.270 nan 0.000 0.511 244 R N 0.925 120.907 120.500 -0.864 0.000 2.552 244 R HA 0.227 4.567 4.340 -0.000 0.000 0.314 244 R C -0.596 175.642 176.300 -0.104 0.000 1.041 244 R CA 0.067 55.907 56.100 -0.434 0.000 1.076 244 R CB 1.294 31.343 30.300 -0.417 0.000 1.290 244 R HN 0.235 nan 8.270 nan 0.000 0.563 245 V N -1.438 118.497 119.914 0.034 0.000 2.604 245 V HA 0.776 4.896 4.120 -0.000 0.000 0.305 245 V C -0.724 175.398 176.094 0.046 0.000 1.043 245 V CA -1.067 61.243 62.300 0.015 0.000 0.888 245 V CB 1.238 33.249 31.823 0.313 0.000 0.995 245 V HN 0.137 nan 8.190 nan 0.000 0.429 246 F N 1.658 121.504 119.950 -0.174 0.000 2.685 246 F HA 0.683 5.210 4.527 -0.000 0.000 0.315 246 F C -0.732 174.500 175.800 -0.947 0.000 1.126 246 F CA -1.552 56.032 58.000 -0.693 0.000 0.950 246 F CB 1.667 40.391 39.000 -0.459 0.000 1.360 246 F HN 0.665 nan 8.300 nan 0.000 0.469 247 L N 1.842 122.396 121.223 -1.115 0.000 2.584 247 L HA 0.487 4.826 4.340 -0.000 0.000 0.272 247 L C 0.061 176.989 176.870 0.097 0.000 1.195 247 L CA 0.492 54.962 54.840 -0.616 0.000 0.920 247 L CB 0.016 41.800 42.059 -0.458 0.000 1.173 247 L HN 0.968 nan 8.230 nan 0.000 0.489 248 G N 1.978 110.889 108.800 0.185 0.000 2.824 248 G HA2 0.254 4.213 3.960 -0.000 0.000 0.288 248 G HA3 0.254 4.213 3.960 -0.000 0.000 0.288 248 G C 0.618 175.665 174.900 0.245 0.000 1.554 248 G CA 0.260 45.511 45.100 0.251 0.000 1.107 248 G HN 0.726 nan 8.290 nan 0.000 0.566 249 T N -0.606 114.069 114.554 0.203 0.000 2.788 249 T HA -0.062 4.288 4.350 -0.000 0.000 0.268 249 T C 1.217 175.966 174.700 0.081 0.000 1.044 249 T CA 1.373 63.573 62.100 0.166 0.000 1.139 249 T CB -0.137 68.774 68.868 0.071 0.000 0.867 249 T HN 0.606 nan 8.240 nan 0.000 0.454 250 D N 0.619 121.082 120.400 0.105 0.000 2.945 250 D HA -0.160 4.480 4.640 -0.000 0.000 0.225 250 D C -0.156 176.271 176.300 0.211 0.000 1.158 250 D CA 0.755 54.835 54.000 0.133 0.000 0.805 250 D CB -1.826 38.948 40.800 -0.044 0.000 1.098 250 D HN 0.587 nan 8.370 nan 0.000 0.426 251 S N -0.379 115.433 115.700 0.186 0.000 2.546 251 S HA 0.456 4.925 4.470 -0.000 0.000 0.290 251 S C 0.158 174.945 174.600 0.311 0.000 1.262 251 S CA 0.494 58.803 58.200 0.181 0.000 1.083 251 S CB 0.342 63.626 63.200 0.140 0.000 0.859 251 S HN 0.608 nan 8.310 nan 0.000 0.495 252 A N 7.451 130.414 122.820 0.239 0.000 2.984 252 A HA 0.542 4.862 4.320 -0.000 0.000 0.320 252 A C -2.844 174.753 177.584 0.021 0.000 1.142 252 A CA -1.376 50.726 52.037 0.108 0.000 0.772 252 A CB 0.831 19.840 19.000 0.015 0.000 1.195 252 A HN 0.634 nan 8.150 nan 0.000 0.459 253 P HA 0.329 nan 4.420 nan 0.000 0.275 253 P C -0.858 176.184 177.300 -0.430 0.000 1.227 253 P CA 0.496 63.509 63.100 -0.146 0.000 0.781 253 P CB 0.691 32.151 31.700 -0.401 0.000 0.906 254 H N 0.064 119.120 119.070 -0.025 0.000 2.851 254 H HA 0.440 4.996 4.556 -0.000 0.000 0.372 254 H C -0.143 175.155 175.328 -0.050 0.000 1.158 254 H CA -0.795 55.228 56.048 -0.042 0.000 1.159 254 H CB 2.336 32.082 29.762 -0.027 0.000 1.757 254 H HN 0.490 nan 8.280 nan 0.000 0.546 255 A N 1.850 124.689 122.820 0.031 0.000 2.520 255 A HA 0.011 4.331 4.320 -0.000 0.000 0.235 255 A C 1.782 179.379 177.584 0.022 0.000 1.065 255 A CA 0.075 52.118 52.037 0.010 0.000 0.764 255 A CB 0.208 19.206 19.000 -0.004 0.000 1.002 255 A HN 0.937 nan 8.150 nan 0.000 0.502 256 R N 0.729 121.293 120.500 0.106 0.000 2.113 256 R HA -0.243 4.096 4.340 -0.000 0.000 0.244 256 R C 2.006 178.375 176.300 0.115 0.000 1.142 256 R CA 2.382 58.580 56.100 0.162 0.000 0.953 256 R CB -0.525 29.870 30.300 0.159 0.000 0.860 256 R HN 1.053 nan 8.270 nan 0.000 0.438 257 H N -0.659 118.451 119.070 0.067 0.000 2.456 257 H HA -0.024 4.532 4.556 -0.000 0.000 0.296 257 H C 1.190 176.532 175.328 0.023 0.000 1.079 257 H CA 0.916 56.987 56.048 0.039 0.000 1.322 257 H CB -0.078 29.702 29.762 0.029 0.000 1.388 257 H HN 0.149 nan 8.280 nan 0.000 0.538 258 R N 0.653 120.869 120.500 -0.474 0.000 2.246 258 R HA 0.082 4.422 4.340 -0.000 0.000 0.199 258 R C 1.939 178.132 176.300 -0.179 0.000 0.984 258 R CA 0.104 56.003 56.100 -0.336 0.000 1.015 258 R CB 0.201 30.307 30.300 -0.323 0.000 0.930 258 R HN 0.315 nan 8.270 nan 0.000 0.475 259 K N 0.961 121.296 120.400 -0.108 0.000 2.128 259 K HA 0.031 4.351 4.320 -0.000 0.000 0.202 259 K C 0.366 176.859 176.600 -0.178 0.000 1.050 259 K CA 0.723 56.929 56.287 -0.136 0.000 0.966 259 K CB 0.299 32.740 32.500 -0.099 0.000 0.759 259 K HN 0.250 nan 8.250 nan 0.000 0.454 260 E N 2.219 122.360 120.200 -0.098 0.000 2.127 260 E HA 0.098 4.447 4.350 -0.000 0.000 0.262 260 E C -0.370 176.211 176.600 -0.031 0.000 1.144 260 E CA -0.348 56.014 56.400 -0.064 0.000 1.144 260 E CB 0.491 30.199 29.700 0.013 0.000 1.297 260 E HN 0.130 nan 8.360 nan 0.000 0.469 261 S N -0.712 114.951 115.700 -0.061 0.000 2.794 261 S HA 0.249 4.719 4.470 -0.000 0.000 0.299 261 S C 0.986 175.547 174.600 -0.064 0.000 1.179 261 S CA -0.435 57.741 58.200 -0.040 0.000 0.838 261 S CB 1.195 64.374 63.200 -0.034 0.000 1.206 261 S HN 0.194 nan 8.310 nan 0.000 0.523 262 S N -1.155 114.515 115.700 -0.050 0.000 2.515 262 S HA 0.059 4.529 4.470 -0.000 0.000 0.231 262 S C 0.746 175.296 174.600 -0.083 0.000 0.987 262 S CA 0.446 58.611 58.200 -0.059 0.000 0.936 262 S CB -0.870 62.307 63.200 -0.039 0.000 0.766 262 S HN 1.063 nan 8.310 nan 0.000 0.528 263 C N 2.444 121.688 119.300 -0.093 0.000 3.452 263 C HA 0.662 5.122 4.460 -0.000 0.000 0.251 263 C C 0.753 175.660 174.990 -0.137 0.000 1.160 263 C CA -0.816 58.132 59.018 -0.117 0.000 1.328 263 C CB -0.612 27.078 27.740 -0.083 0.000 1.819 263 C HN 0.584 nan 8.230 nan 0.000 0.543 264 G N 2.818 111.505 108.800 -0.187 0.000 2.398 264 G HA2 0.378 4.337 3.960 -0.000 0.000 0.246 264 G HA3 0.378 4.337 3.960 -0.000 0.000 0.246 264 G C 0.381 175.204 174.900 -0.128 0.000 1.289 264 G CA 0.069 45.060 45.100 -0.181 0.000 0.869 264 G HN 0.905 nan 8.290 nan 0.000 0.543 265 C N 1.423 120.607 119.300 -0.193 0.000 2.652 265 C HA 0.529 4.989 4.460 -0.000 0.000 0.412 265 C C 1.327 176.227 174.990 -0.151 0.000 1.294 265 C CA -0.301 58.535 59.018 -0.303 0.000 2.127 265 C CB 0.013 27.213 27.740 -0.901 0.000 2.691 265 C HN 0.924 nan 8.230 nan 0.000 0.615 266 A N 2.241 125.010 122.820 -0.086 0.000 2.401 266 A HA 0.683 5.002 4.320 -0.000 0.000 0.259 266 A C 0.476 178.018 177.584 -0.070 0.000 1.103 266 A CA 0.478 52.404 52.037 -0.184 0.000 0.789 266 A CB -0.157 18.649 19.000 -0.324 0.000 1.035 266 A HN 1.968 nan 8.150 nan 0.000 0.491 267 G N 0.104 108.893 108.800 -0.019 0.000 2.326 267 G HA2 0.334 4.294 3.960 -0.000 0.000 0.299 267 G HA3 0.334 4.294 3.960 -0.000 0.000 0.299 267 G C -0.892 174.108 174.900 0.167 0.000 1.643 267 G CA -0.494 44.676 45.100 0.117 0.000 0.916 267 G HN 1.136 nan 8.290 nan 0.000 0.700 268 C N 2.141 121.501 119.300 0.099 0.000 2.295 268 C HA 0.590 5.050 4.460 -0.000 0.000 0.331 268 C C 0.409 175.502 174.990 0.171 0.000 1.280 268 C CA -0.605 58.486 59.018 0.121 0.000 1.746 268 C CB 0.341 28.053 27.740 -0.046 0.000 2.328 268 C HN 0.695 nan 8.230 nan 0.000 0.521 269 F N 5.584 125.582 119.950 0.080 0.000 2.567 269 F HA 0.266 4.793 4.527 -0.000 0.000 0.352 269 F C 0.990 176.820 175.800 0.050 0.000 1.229 269 F CA -0.927 57.096 58.000 0.039 0.000 1.228 269 F CB -0.210 38.799 39.000 0.015 0.000 1.568 269 F HN 0.713 nan 8.300 nan 0.000 0.634 270 N N 2.990 121.530 118.700 -0.266 0.000 2.236 270 N HA 0.105 4.845 4.740 -0.000 0.000 0.196 270 N C 1.554 176.878 175.510 -0.310 0.000 1.114 270 N CA 0.554 53.438 53.050 -0.277 0.000 0.859 270 N CB -0.406 37.813 38.487 -0.446 0.000 0.982 270 N HN 0.360 nan 8.380 nan 0.000 0.493 271 A N 2.074 124.611 122.820 -0.471 0.000 1.896 271 A HA -0.142 4.178 4.320 -0.000 0.000 0.220 271 A C -0.084 177.435 177.584 -0.110 0.000 1.206 271 A CA 1.862 53.765 52.037 -0.223 0.000 0.647 271 A CB -1.735 17.203 19.000 -0.103 0.000 0.828 271 A HN 0.359 nan 8.150 nan 0.000 0.455 272 P HA -0.090 nan 4.420 nan 0.000 0.218 272 P C 1.129 178.463 177.300 0.056 0.000 1.148 272 P CA 2.117 65.181 63.100 -0.060 0.000 0.822 272 P CB -0.242 31.304 31.700 -0.256 0.000 0.784 273 T N -5.620 108.961 114.554 0.046 0.000 3.043 273 T HA 0.533 4.883 4.350 -0.000 0.000 0.272 273 T C 1.629 176.451 174.700 0.202 0.000 0.990 273 T CA 0.293 62.475 62.100 0.137 0.000 0.897 273 T CB -0.366 68.584 68.868 0.137 0.000 1.111 273 T HN -0.039 nan 8.240 nan 0.000 0.529 274 A N 2.099 125.027 122.820 0.180 0.000 1.865 274 A HA 0.050 4.370 4.320 -0.000 0.000 0.217 274 A C 2.149 179.914 177.584 0.302 0.000 1.191 274 A CA 1.595 53.723 52.037 0.151 0.000 0.623 274 A CB -1.000 18.109 19.000 0.181 0.000 0.826 274 A HN 0.431 nan 8.150 nan 0.000 0.444 275 L N 0.026 121.518 121.223 0.448 0.000 1.990 275 L HA -0.139 4.201 4.340 -0.000 0.000 0.213 275 L C 2.531 179.661 176.870 0.434 0.000 1.072 275 L CA 2.525 57.676 54.840 0.517 0.000 0.755 275 L CB -1.029 41.216 42.059 0.310 0.000 0.889 275 L HN 0.357 nan 8.230 nan 0.000 0.432 276 G N -2.095 106.881 108.800 0.295 0.000 2.440 276 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.218 276 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.218 276 G C 1.596 176.638 174.900 0.236 0.000 1.154 276 G CA 0.936 46.192 45.100 0.261 0.000 0.767 276 G HN 0.487 nan 8.290 nan 0.000 0.552 277 S N -0.038 115.784 115.700 0.202 0.000 2.368 277 S HA -0.113 4.357 4.470 -0.000 0.000 0.225 277 S C 2.030 176.714 174.600 0.141 0.000 1.030 277 S CA 1.157 59.434 58.200 0.128 0.000 0.999 277 S CB -0.464 62.803 63.200 0.112 0.000 0.844 277 S HN 0.550 nan 8.310 nan 0.000 0.459 278 Y N 1.627 122.092 120.300 0.275 0.000 2.181 278 Y HA -0.169 4.381 4.550 -0.000 0.000 0.288 278 Y C 2.745 178.830 175.900 0.309 0.000 1.146 278 Y CA 0.780 59.109 58.100 0.381 0.000 1.164 278 Y CB -0.518 38.318 38.460 0.626 0.000 0.982 278 Y HN 0.281 nan 8.280 nan 0.000 0.515 279 A N -0.319 122.572 122.820 0.117 0.000 1.883 279 A HA -0.225 4.095 4.320 -0.000 0.000 0.217 279 A C 2.241 179.650 177.584 -0.291 0.000 1.186 279 A CA 2.351 53.957 52.037 -0.718 0.000 0.624 279 A CB -1.326 16.894 19.000 -1.300 0.000 0.822 279 A HN 0.403 nan 8.150 nan 0.000 0.444 280 T N -0.287 114.295 114.554 0.047 0.000 2.699 280 T HA -0.145 4.205 4.350 -0.000 0.000 0.268 280 T C 1.874 176.632 174.700 0.098 0.000 1.036 280 T CA 1.680 63.910 62.100 0.216 0.000 1.147 280 T CB -0.441 68.553 68.868 0.210 0.000 0.862 280 T HN 0.179 nan 8.240 nan 0.000 0.446 281 V N 0.542 120.498 119.914 0.069 0.000 2.270 281 V HA -0.111 4.008 4.120 -0.000 0.000 0.245 281 V C 2.077 178.142 176.094 -0.049 0.000 1.043 281 V CA 1.648 63.934 62.300 -0.023 0.000 1.014 281 V CB -0.782 30.991 31.823 -0.084 0.000 0.645 281 V HN 0.408 nan 8.190 nan 0.000 0.447 282 F N 0.592 120.514 119.950 -0.046 0.000 2.202 282 F HA -0.192 4.335 4.527 -0.000 0.000 0.301 282 F C 2.476 178.248 175.800 -0.046 0.000 1.082 282 F CA 2.067 60.043 58.000 -0.040 0.000 1.313 282 F CB -0.344 38.648 39.000 -0.014 0.000 1.024 282 F HN 0.234 nan 8.300 nan 0.000 0.495 283 E N 0.675 120.934 120.200 0.099 0.000 2.015 283 E HA -0.229 4.121 4.350 -0.000 0.000 0.191 283 E C 1.976 178.626 176.600 0.082 0.000 0.991 283 E CA 1.641 58.101 56.400 0.099 0.000 0.802 283 E CB -0.159 29.660 29.700 0.198 0.000 0.759 283 E HN 0.483 nan 8.360 nan 0.000 0.447 284 E N -0.160 120.077 120.200 0.061 0.000 2.160 284 E HA -0.189 4.161 4.350 -0.000 0.000 0.195 284 E C 1.772 178.377 176.600 0.008 0.000 0.991 284 E CA 0.982 57.399 56.400 0.028 0.000 0.810 284 E CB -0.062 29.640 29.700 0.004 0.000 0.742 284 E HN 0.384 nan 8.360 nan 0.000 0.466 285 M N 0.319 119.914 119.600 -0.008 0.000 2.561 285 M HA 0.052 4.532 4.480 -0.000 0.000 0.238 285 M C 0.116 176.434 176.300 0.031 0.000 1.131 285 M CA 0.301 55.590 55.300 -0.018 0.000 1.046 285 M CB -0.410 32.138 32.600 -0.087 0.000 1.532 285 M HN 0.060 nan 8.290 nan 0.000 0.497 286 N N 0.832 119.565 118.700 0.054 0.000 2.735 286 N HA -0.168 4.572 4.740 -0.000 0.000 0.248 286 N C 0.144 175.713 175.510 0.099 0.000 1.083 286 N CA 0.877 53.967 53.050 0.068 0.000 0.703 286 N CB -0.797 37.720 38.487 0.051 0.000 1.005 286 N HN 0.513 nan 8.380 nan 0.000 0.550 287 A N -0.425 122.488 122.820 0.154 0.000 2.606 287 A HA 0.342 4.662 4.320 -0.000 0.000 0.290 287 A C 1.692 179.461 177.584 0.309 0.000 1.174 287 A CA -0.395 51.802 52.037 0.268 0.000 0.958 287 A CB 0.225 19.435 19.000 0.351 0.000 1.194 287 A HN 0.265 nan 8.150 nan 0.000 0.526 288 L N 0.193 121.513 121.223 0.160 0.000 2.197 288 L HA -0.275 4.065 4.340 -0.000 0.000 0.215 288 L C 2.993 179.877 176.870 0.024 0.000 1.095 288 L CA 1.766 56.646 54.840 0.067 0.000 0.764 288 L CB -0.193 41.846 42.059 -0.033 0.000 0.897 288 L HN 0.768 nan 8.230 nan 0.000 0.436 289 Q N -0.749 119.008 119.800 -0.072 0.000 2.437 289 Q HA -0.211 4.129 4.340 -0.000 0.000 0.210 289 Q C 0.972 176.804 176.000 -0.279 0.000 0.972 289 Q CA 1.441 57.118 55.803 -0.209 0.000 0.903 289 Q CB -0.278 28.275 28.738 -0.308 0.000 0.967 289 Q HN 0.611 nan 8.270 nan 0.000 0.486 290 H N -1.126 118.025 119.070 0.135 0.000 2.652 290 H HA 0.120 4.676 4.556 -0.000 0.000 0.274 290 H C 1.031 176.301 175.328 -0.097 0.000 1.021 290 H CA -0.291 55.829 56.048 0.120 0.000 1.187 290 H CB -0.045 29.886 29.762 0.282 0.000 1.505 290 H HN 0.183 nan 8.280 nan 0.000 0.530 291 F N 2.608 122.323 119.950 -0.392 0.000 2.026 291 F HA -0.201 4.325 4.527 -0.000 0.000 0.296 291 F C 2.486 178.053 175.800 -0.387 0.000 1.133 291 F CA 2.031 59.528 58.000 -0.839 0.000 1.188 291 F CB -0.156 38.488 39.000 -0.593 0.000 0.968 291 F HN 0.113 nan 8.300 nan 0.000 0.476 292 E N 0.091 120.084 120.200 -0.344 0.000 2.070 292 E HA -0.289 4.060 4.350 -0.000 0.000 0.197 292 E C 2.242 178.699 176.600 -0.239 0.000 1.004 292 E CA 1.357 57.555 56.400 -0.336 0.000 0.805 292 E CB -0.444 29.194 29.700 -0.103 0.000 0.744 292 E HN 0.488 nan 8.360 nan 0.000 0.451 293 A N 0.590 123.351 122.820 -0.098 0.000 1.883 293 A HA -0.205 4.115 4.320 -0.000 0.000 0.217 293 A C 2.031 179.605 177.584 -0.016 0.000 1.186 293 A CA 1.519 53.544 52.037 -0.021 0.000 0.624 293 A CB -0.993 18.053 19.000 0.077 0.000 0.822 293 A HN 0.538 nan 8.150 nan 0.000 0.444 294 F N 0.454 120.309 119.950 -0.158 0.000 2.126 294 F HA -0.248 4.279 4.527 -0.000 0.000 0.299 294 F C 2.329 178.045 175.800 -0.139 0.000 1.096 294 F CA 1.942 59.886 58.000 -0.094 0.000 1.255 294 F CB -0.471 38.468 39.000 -0.103 0.000 0.997 294 F HN 0.301 nan 8.300 nan 0.000 0.479 295 C N -0.714 118.407 119.300 -0.298 0.000 2.485 295 C HA 0.084 4.544 4.460 -0.000 0.000 0.278 295 C C 2.125 177.012 174.990 -0.170 0.000 1.356 295 C CA 1.157 59.975 59.018 -0.332 0.000 1.747 295 C CB -0.886 26.531 27.740 -0.540 0.000 2.001 295 C HN 0.549 nan 8.230 nan 0.000 0.501 296 S N -1.315 114.290 115.700 -0.159 0.000 2.893 296 S HA 0.213 4.683 4.470 -0.000 0.000 0.258 296 S C 0.755 175.317 174.600 -0.064 0.000 1.034 296 S CA -0.019 58.130 58.200 -0.084 0.000 1.167 296 S CB 0.479 63.593 63.200 -0.144 0.000 1.137 296 S HN 0.338 nan 8.310 nan 0.000 0.650 297 V N 1.403 121.267 119.914 -0.083 0.000 3.103 297 V HA 0.090 4.210 4.120 -0.000 0.000 0.229 297 V C 1.637 177.649 176.094 -0.136 0.000 1.304 297 V CA 0.400 62.648 62.300 -0.086 0.000 1.298 297 V CB -0.384 31.402 31.823 -0.061 0.000 1.093 297 V HN 0.248 nan 8.190 nan 0.000 0.489 298 N N 1.959 120.579 118.700 -0.133 0.000 2.061 298 N HA -0.146 4.594 4.740 -0.000 0.000 0.193 298 N C 1.846 177.049 175.510 -0.512 0.000 1.030 298 N CA 2.008 54.966 53.050 -0.153 0.000 0.856 298 N CB -0.758 37.759 38.487 0.051 0.000 1.023 298 N HN 0.507 nan 8.380 nan 0.000 0.424 299 G N 1.735 109.934 108.800 -1.001 0.000 2.433 299 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.216 299 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.216 299 G C -0.787 173.339 174.900 -1.290 0.000 1.186 299 G CA 0.557 44.330 45.100 -2.212 0.000 0.779 299 G HN 0.340 nan 8.290 nan 0.000 0.543 300 P HA -0.119 nan 4.420 nan 0.000 0.215 300 P C 2.020 179.185 177.300 -0.225 0.000 1.153 300 P CA 1.132 64.058 63.100 -0.290 0.000 0.853 300 P CB -0.022 31.646 31.700 -0.053 0.000 0.788 301 Q N -1.708 117.965 119.800 -0.212 0.000 2.084 301 Q HA -0.167 4.173 4.340 -0.000 0.000 0.202 301 Q C 2.125 178.042 176.000 -0.139 0.000 0.978 301 Q CA 1.389 57.108 55.803 -0.140 0.000 0.844 301 Q CB -1.041 27.635 28.738 -0.105 0.000 0.898 301 Q HN 0.260 nan 8.270 nan 0.000 0.426 302 F N -0.199 119.554 119.950 -0.330 0.000 2.134 302 F HA -0.231 4.295 4.527 -0.000 0.000 0.299 302 F C 1.604 177.228 175.800 -0.293 0.000 1.097 302 F CA 1.289 59.116 58.000 -0.290 0.000 1.264 302 F CB -0.193 38.646 39.000 -0.268 0.000 1.001 302 F HN 0.056 nan 8.300 nan 0.000 0.479 303 Y N 0.333 120.445 120.300 -0.313 0.000 2.529 303 Y HA 0.218 4.767 4.550 -0.000 0.000 0.290 303 Y C 1.750 177.539 175.900 -0.185 0.000 1.177 303 Y CA 0.512 58.467 58.100 -0.241 0.000 1.305 303 Y CB -0.375 37.934 38.460 -0.252 0.000 1.047 303 Y HN 0.169 nan 8.280 nan 0.000 0.522 304 G N 0.952 109.707 108.800 -0.075 0.000 2.246 304 G HA2 -0.276 3.683 3.960 -0.000 0.000 0.273 304 G HA3 -0.276 3.683 3.960 -0.000 0.000 0.273 304 G C -0.307 174.580 174.900 -0.022 0.000 1.055 304 G CA 0.123 45.183 45.100 -0.067 0.000 0.851 304 G HN 0.277 nan 8.290 nan 0.000 0.500 305 L N 0.166 121.382 121.223 -0.011 0.000 2.322 305 L HA 0.604 4.944 4.340 -0.000 0.000 0.269 305 L C -1.666 175.196 176.870 -0.013 0.000 1.012 305 L CA -2.601 52.244 54.840 0.008 0.000 0.815 305 L CB 1.858 43.958 42.059 0.068 0.000 1.295 305 L HN -0.063 nan 8.230 nan 0.000 0.438 306 P HA 0.101 nan 4.420 nan 0.000 0.272 306 P C -0.625 176.660 177.300 -0.026 0.000 1.223 306 P CA -0.288 62.795 63.100 -0.029 0.000 0.784 306 P CB 0.796 32.475 31.700 -0.035 0.000 0.923 307 V N 3.111 122.998 119.914 -0.044 0.000 2.686 307 V HA 0.062 4.182 4.120 -0.000 0.000 0.295 307 V C 0.993 177.034 176.094 -0.089 0.000 1.055 307 V CA -0.431 61.834 62.300 -0.059 0.000 1.050 307 V CB -0.087 31.695 31.823 -0.069 0.000 0.984 307 V HN 0.536 nan 8.190 nan 0.000 0.482 308 N N 3.659 122.289 118.700 -0.117 0.000 2.395 308 N HA -0.012 4.728 4.740 -0.000 0.000 0.246 308 N C 0.780 176.147 175.510 -0.238 0.000 1.246 308 N CA 0.053 53.007 53.050 -0.161 0.000 0.879 308 N CB 0.621 39.003 38.487 -0.174 0.000 1.098 308 N HN 0.823 nan 8.380 nan 0.000 0.444 309 D N -1.702 118.576 120.400 -0.202 0.000 2.354 309 D HA -0.055 4.585 4.640 -0.000 0.000 0.209 309 D C 0.479 176.628 176.300 -0.252 0.000 1.015 309 D CA 0.272 54.160 54.000 -0.187 0.000 0.867 309 D CB -0.094 40.662 40.800 -0.075 0.000 0.933 309 D HN 0.513 nan 8.370 nan 0.000 0.520 310 T N -2.425 111.944 114.554 -0.309 0.000 2.937 310 T HA 0.620 4.970 4.350 -0.000 0.000 0.283 310 T C -0.354 174.045 174.700 -0.502 0.000 1.012 310 T CA -0.840 61.131 62.100 -0.214 0.000 0.997 310 T CB 1.346 70.175 68.868 -0.065 0.000 1.136 310 T HN -0.116 nan 8.240 nan 0.000 0.551 311 F N -0.686 119.249 119.950 -0.025 0.000 2.618 311 F HA 0.853 5.380 4.527 -0.000 0.000 0.332 311 F C -0.147 175.634 175.800 -0.031 0.000 1.061 311 F CA -1.362 56.621 58.000 -0.027 0.000 0.974 311 F CB 1.681 40.671 39.000 -0.016 0.000 1.310 311 F HN 0.555 nan 8.300 nan 0.000 0.491 312 I N -0.125 120.542 120.570 0.161 0.000 3.095 312 I HA 0.410 4.580 4.170 -0.000 0.000 0.310 312 I C -1.600 174.576 176.117 0.099 0.000 1.196 312 I CA -0.331 61.014 61.300 0.076 0.000 0.985 312 I CB 2.593 40.584 38.000 -0.015 0.000 1.250 312 I HN 0.626 nan 8.210 nan 0.000 0.446 313 E N 4.713 124.961 120.200 0.080 0.000 2.292 313 E HA 0.586 4.936 4.350 -0.000 0.000 0.272 313 E C -1.688 174.980 176.600 0.113 0.000 0.881 313 E CA -0.715 55.744 56.400 0.098 0.000 0.754 313 E CB 2.562 32.316 29.700 0.089 0.000 1.201 313 E HN 0.238 nan 8.360 nan 0.000 0.425 314 L N 1.901 123.210 121.223 0.143 0.000 2.317 314 L HA 0.504 4.844 4.340 -0.000 0.000 0.281 314 L C -0.746 176.329 176.870 0.341 0.000 1.024 314 L CA -0.863 54.106 54.840 0.216 0.000 0.810 314 L CB 1.627 43.789 42.059 0.171 0.000 1.240 314 L HN 0.299 nan 8.230 nan 0.000 0.427 315 V N 2.459 122.577 119.914 0.339 0.000 2.513 315 V HA 0.396 4.516 4.120 -0.000 0.000 0.299 315 V C 0.442 176.624 176.094 0.146 0.000 1.035 315 V CA -0.794 61.661 62.300 0.259 0.000 0.889 315 V CB 1.780 33.672 31.823 0.114 0.000 0.988 315 V HN 0.689 nan 8.190 nan 0.000 0.440 316 R N 2.391 122.780 120.500 -0.185 0.000 4.779 316 R HA 0.368 4.708 4.340 -0.000 0.000 0.217 316 R C 0.148 176.175 176.300 -0.455 0.000 1.934 316 R CA 0.247 55.834 56.100 -0.855 0.000 1.623 316 R CB -0.436 28.925 30.300 -1.566 0.000 1.364 316 R HN 0.927 nan 8.270 nan 0.000 0.799 317 E N 1.207 121.264 120.200 -0.237 0.000 2.158 317 E HA 0.173 4.522 4.350 -0.000 0.000 0.271 317 E C -0.943 175.584 176.600 -0.121 0.000 0.911 317 E CA -0.721 55.589 56.400 -0.150 0.000 0.767 317 E CB 0.952 30.609 29.700 -0.072 0.000 1.120 317 E HN 0.521 nan 8.360 nan 0.000 0.405 318 E N 1.545 121.674 120.200 -0.119 0.000 2.558 318 E HA 0.052 4.402 4.350 -0.000 0.000 0.255 318 E C -0.294 176.279 176.600 -0.045 0.000 0.968 318 E CA 0.678 57.026 56.400 -0.086 0.000 0.939 318 E CB 0.447 30.098 29.700 -0.081 0.000 0.921 318 E HN 0.495 nan 8.360 nan 0.000 0.477 319 Q N 2.131 121.913 119.800 -0.030 0.000 2.421 319 Q HA 0.262 4.602 4.340 -0.000 0.000 0.280 319 Q C -1.013 174.984 176.000 -0.006 0.000 1.085 319 Q CA -0.734 55.065 55.803 -0.007 0.000 0.807 319 Q CB 2.424 31.170 28.738 0.013 0.000 1.405 319 Q HN 0.483 nan 8.270 nan 0.000 0.419 320 Q N 1.077 120.878 119.800 0.001 0.000 2.282 320 Q HA 0.432 4.772 4.340 -0.000 0.000 0.260 320 Q C -0.831 175.174 176.000 0.008 0.000 0.964 320 Q CA -0.543 55.260 55.803 -0.001 0.000 0.880 320 Q CB 2.217 30.954 28.738 -0.001 0.000 1.286 320 Q HN 0.353 nan 8.270 nan 0.000 0.445 321 V N 2.213 122.126 119.914 -0.002 0.000 2.530 321 V HA 0.241 4.360 4.120 -0.000 0.000 0.282 321 V C 0.433 176.532 176.094 0.007 0.000 1.048 321 V CA -0.483 61.819 62.300 0.003 0.000 0.997 321 V CB 0.995 32.804 31.823 -0.024 0.000 0.987 321 V HN 0.914 nan 8.190 nan 0.000 0.477 322 A N 4.166 127.002 122.820 0.027 0.000 2.547 322 A HA 0.102 4.422 4.320 -0.000 0.000 0.233 322 A C 1.286 178.876 177.584 0.011 0.000 1.067 322 A CA 0.001 52.057 52.037 0.032 0.000 0.763 322 A CB 0.077 19.114 19.000 0.061 0.000 1.007 322 A HN 0.903 nan 8.150 nan 0.000 0.506 323 E N 0.012 120.219 120.200 0.010 0.000 2.152 323 E HA -0.010 4.340 4.350 -0.000 0.000 0.192 323 E C 0.604 177.198 176.600 -0.009 0.000 0.983 323 E CA 1.426 57.822 56.400 -0.006 0.000 0.818 323 E CB -0.104 29.595 29.700 -0.001 0.000 0.758 323 E HN 0.816 nan 8.360 nan 0.000 0.467 324 S N -0.838 114.871 115.700 0.016 0.000 2.587 324 S HA 0.604 5.073 4.470 -0.000 0.000 0.269 324 S C -0.746 173.887 174.600 0.055 0.000 1.154 324 S CA -0.947 57.268 58.200 0.026 0.000 0.824 324 S CB 1.315 64.529 63.200 0.022 0.000 1.118 324 S HN 0.017 nan 8.310 nan 0.000 0.462 325 I N 1.283 121.891 120.570 0.063 0.000 2.466 325 I HA 0.636 4.806 4.170 -0.000 0.000 0.289 325 I C 0.334 176.491 176.117 0.067 0.000 1.026 325 I CA -0.974 60.380 61.300 0.091 0.000 1.078 325 I CB 1.887 39.955 38.000 0.114 0.000 1.249 325 I HN 0.976 nan 8.210 nan 0.000 0.429 326 A N 7.398 130.264 122.820 0.077 0.000 2.440 326 A HA 0.647 4.967 4.320 -0.000 0.000 0.251 326 A C -0.411 177.204 177.584 0.051 0.000 1.089 326 A CA 0.116 52.188 52.037 0.058 0.000 0.779 326 A CB 0.281 19.315 19.000 0.056 0.000 1.022 326 A HN 0.691 nan 8.150 nan 0.000 0.492 327 L N 1.213 122.459 121.223 0.038 0.000 2.271 327 L HA 0.392 4.732 4.340 -0.000 0.000 0.265 327 L C 1.608 178.498 176.870 0.034 0.000 1.013 327 L CA -0.770 54.088 54.840 0.030 0.000 0.820 327 L CB 1.509 43.582 42.059 0.024 0.000 1.352 327 L HN 0.851 nan 8.230 nan 0.000 0.443 328 T N -1.040 113.532 114.554 0.031 0.000 2.652 328 T HA -0.147 4.203 4.350 -0.000 0.000 0.267 328 T C 0.618 175.333 174.700 0.026 0.000 1.039 328 T CA 1.620 63.737 62.100 0.028 0.000 1.153 328 T CB -0.091 68.793 68.868 0.026 0.000 0.863 328 T HN 0.559 nan 8.240 nan 0.000 0.428 329 D N 0.117 120.535 120.400 0.031 0.000 2.431 329 D HA 0.274 4.914 4.640 -0.000 0.000 0.213 329 D C 0.210 176.526 176.300 0.027 0.000 1.130 329 D CA 0.049 54.062 54.000 0.021 0.000 0.834 329 D CB 0.672 41.479 40.800 0.011 0.000 0.985 329 D HN 0.284 nan 8.370 nan 0.000 0.504 330 D N -0.434 119.999 120.400 0.056 0.000 3.182 330 D HA 0.142 4.782 4.640 -0.000 0.000 0.352 330 D C -1.030 175.313 176.300 0.071 0.000 1.421 330 D CA -0.119 53.932 54.000 0.084 0.000 0.912 330 D CB 1.096 42.015 40.800 0.198 0.000 1.461 330 D HN -0.034 nan 8.370 nan 0.000 0.548 331 T N -1.210 113.392 114.554 0.081 0.000 2.907 331 T HA 0.714 5.064 4.350 -0.000 0.000 0.290 331 T C -1.131 173.595 174.700 0.044 0.000 1.066 331 T CA -0.726 61.406 62.100 0.054 0.000 1.012 331 T CB 1.448 70.346 68.868 0.050 0.000 1.184 331 T HN 0.240 nan 8.240 nan 0.000 0.522 332 L N 1.528 122.758 121.223 0.012 0.000 2.341 332 L HA 0.680 5.019 4.340 -0.000 0.000 0.278 332 L C -0.909 175.977 176.870 0.027 0.000 1.005 332 L CA -0.888 53.942 54.840 -0.017 0.000 0.818 332 L CB 1.925 43.888 42.059 -0.160 0.000 1.259 332 L HN 0.705 nan 8.230 nan 0.000 0.418 333 V N 7.287 127.214 119.914 0.023 0.000 2.364 333 V HA 0.453 4.572 4.120 -0.000 0.000 0.272 333 V C -1.900 174.220 176.094 0.044 0.000 1.036 333 V CA -1.290 60.964 62.300 -0.078 0.000 0.880 333 V CB 1.041 32.600 31.823 -0.439 0.000 0.991 333 V HN 0.704 nan 8.190 nan 0.000 0.460 334 P HA 0.178 nan 4.420 nan 0.000 0.276 334 P C -0.473 176.871 177.300 0.074 0.000 1.252 334 P CA -0.593 62.573 63.100 0.110 0.000 0.802 334 P CB 0.669 32.366 31.700 -0.005 0.000 1.035 335 F N 2.671 122.573 119.950 -0.081 0.000 2.578 335 F HA 0.096 4.623 4.527 -0.000 0.000 0.381 335 F C 1.119 176.906 175.800 -0.022 0.000 1.069 335 F CA 0.079 58.057 58.000 -0.036 0.000 1.231 335 F CB -0.672 38.297 39.000 -0.052 0.000 1.086 335 F HN 0.257 nan 8.300 nan 0.000 0.564 336 L N 3.892 124.855 121.223 -0.434 0.000 4.089 336 L HA -0.246 4.094 4.340 -0.000 0.000 0.408 336 L C 0.630 177.401 176.870 -0.165 0.000 1.184 336 L CA 0.130 54.754 54.840 -0.361 0.000 0.947 336 L CB -2.438 39.370 42.059 -0.418 0.000 2.066 336 L HN 0.842 nan 8.230 nan 0.000 0.851 337 A N 0.496 123.244 122.820 -0.120 0.000 2.565 337 A HA 0.393 4.713 4.320 -0.000 0.000 0.237 337 A C 1.692 179.236 177.584 -0.066 0.000 1.053 337 A CA 1.259 53.249 52.037 -0.078 0.000 0.755 337 A CB 0.115 19.060 19.000 -0.091 0.000 0.980 337 A HN 1.605 nan 8.150 nan 0.000 0.506 338 G N 1.500 110.276 108.800 -0.041 0.000 2.184 338 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.264 338 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.264 338 G C 0.087 174.967 174.900 -0.032 0.000 0.975 338 G CA 0.741 45.823 45.100 -0.030 0.000 0.642 338 G HN 0.911 nan 8.290 nan 0.000 0.536 339 E N 0.044 120.216 120.200 -0.046 0.000 2.280 339 E HA 0.523 4.873 4.350 -0.000 0.000 0.264 339 E C -0.404 176.175 176.600 -0.033 0.000 1.064 339 E CA -0.367 56.006 56.400 -0.044 0.000 0.900 339 E CB 0.879 30.541 29.700 -0.065 0.000 1.123 339 E HN 0.056 nan 8.360 nan 0.000 0.418 340 T N 1.392 115.928 114.554 -0.030 0.000 2.738 340 T HA 0.244 4.594 4.350 -0.000 0.000 0.298 340 T C -0.466 174.215 174.700 -0.032 0.000 0.962 340 T CA -0.387 61.696 62.100 -0.028 0.000 0.972 340 T CB 0.484 69.335 68.868 -0.028 0.000 0.928 340 T HN 0.060 nan 8.240 nan 0.000 0.474 341 V N 5.100 125.000 119.914 -0.025 0.000 2.439 341 V HA 0.315 4.435 4.120 -0.000 0.000 0.282 341 V C 1.566 177.643 176.094 -0.029 0.000 1.039 341 V CA -0.573 61.718 62.300 -0.013 0.000 0.913 341 V CB 1.402 33.231 31.823 0.010 0.000 0.983 341 V HN 0.830 nan 8.190 nan 0.000 0.460 342 R N 4.018 124.490 120.500 -0.046 0.000 2.073 342 R HA -0.068 4.272 4.340 -0.000 0.000 0.234 342 R C -0.206 175.924 176.300 -0.283 0.000 1.134 342 R CA 1.300 57.297 56.100 -0.172 0.000 0.952 342 R CB 0.146 30.330 30.300 -0.194 0.000 0.850 342 R HN 0.583 nan 8.270 nan 0.000 0.433 343 W N 0.208 121.502 121.300 -0.010 0.000 2.475 343 W HA 0.508 5.168 4.660 -0.000 0.000 0.317 343 W C -0.655 175.875 176.519 0.019 0.000 1.046 343 W CA -0.622 56.721 57.345 -0.005 0.000 1.215 343 W CB 2.044 31.491 29.460 -0.023 0.000 1.335 343 W HN -0.106 nan 8.180 nan 0.000 0.471 344 S N 1.131 116.991 115.700 0.266 0.000 2.570 344 S HA 0.623 5.093 4.470 -0.000 0.000 0.286 344 S C -0.793 173.911 174.600 0.173 0.000 1.099 344 S CA -0.669 57.641 58.200 0.182 0.000 0.913 344 S CB 1.232 64.494 63.200 0.104 0.000 1.085 344 S HN 0.150 nan 8.310 nan 0.000 0.480 345 V N 3.845 123.838 119.914 0.131 0.000 2.715 345 V HA 0.277 4.397 4.120 -0.000 0.000 0.299 345 V C 0.743 176.885 176.094 0.080 0.000 1.054 345 V CA 0.147 62.507 62.300 0.099 0.000 1.077 345 V CB 0.978 32.837 31.823 0.059 0.000 0.972 345 V HN 0.727 nan 8.190 nan 0.000 0.484 346 K N 0.000 120.444 120.400 0.074 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 0.059 0.000 0.838 346 K CB 0.000 32.540 32.500 0.066 0.000 1.064 346 K HN 0.000 nan 8.250 nan 0.000 0.543