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 2z29_1_B DATA FIRST_RESID 4 DATA SEQUENCE SQVLKIRRPD DWHLHLRDGD MLKTVVPYTS EIYGRAIVMP NLAPPVTTVE DATA SEQUENCE AAVAYRQRIL DAVPAGHDFT PLMTCYLTDS LDPNELERGF NEGVFTAAXL DATA SEQUENCE YPANXXXXXX HGVTSVDAIM PVLERMEKIG MPLLVHGEVT HADIDIFDRE DATA SEQUENCE ARFIESVMEP LRQRLTALKV VFEHITTKDA ADYVRDGNER LAATITPQHL DATA SEQUENCE MFNRNHMLVG GVRPHLYCLP ILKRNIHQQA LRELVASGFN RVFLGTDSAP DATA SEQUENCE HARHRKESSC GCAGCFNAPT ALGSYATVFE EMNALQHFEA FCSVNGPQFY DATA SEQUENCE GLPVNDTFIE LVREEQQVAE SIALTDDTLV PFLAGETVRW SVKQ 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 0.000 174.568 174.600 -0.053 0.000 1.055 4 S CA 0.000 58.161 58.200 -0.065 0.000 1.107 4 S CB 0.000 63.168 63.200 -0.053 0.000 0.593 5 Q N 2.329 122.078 119.800 -0.084 0.000 2.300 5 Q HA 0.419 4.759 4.340 -0.001 0.000 0.280 5 Q C -1.219 174.813 176.000 0.053 0.000 1.033 5 Q CA 0.435 56.225 55.803 -0.021 0.000 0.903 5 Q CB 0.710 29.428 28.738 -0.034 0.000 1.195 5 Q HN 0.376 nan 8.270 nan 0.000 0.386 6 V N 5.295 125.296 119.914 0.144 0.000 2.604 6 V HA 0.456 4.576 4.120 -0.001 0.000 0.305 6 V C -0.972 175.265 176.094 0.239 0.000 1.043 6 V CA -0.900 61.520 62.300 0.200 0.000 0.888 6 V CB 1.717 33.606 31.823 0.111 0.000 0.995 6 V HN 0.698 nan 8.190 nan 0.000 0.429 7 L N 4.625 126.009 121.223 0.267 0.000 2.406 7 L HA 0.588 4.928 4.340 -0.001 0.000 0.270 7 L C -0.555 176.390 176.870 0.125 0.000 0.982 7 L CA -0.380 54.552 54.840 0.154 0.000 0.843 7 L CB 1.375 43.442 42.059 0.014 0.000 1.225 7 L HN 0.676 nan 8.230 nan 0.000 0.412 8 K N 6.474 126.933 120.400 0.098 0.000 2.240 8 K HA 0.682 5.002 4.320 -0.001 0.000 0.271 8 K C -0.893 175.775 176.600 0.112 0.000 1.018 8 K CA -0.608 55.737 56.287 0.097 0.000 0.874 8 K CB 0.804 33.337 32.500 0.055 0.000 1.098 8 K HN 0.776 nan 8.250 nan 0.000 0.458 9 I N -0.042 120.608 120.570 0.133 0.000 2.846 9 I HA 0.512 4.681 4.170 -0.001 0.000 0.307 9 I C -0.302 175.926 176.117 0.185 0.000 1.053 9 I CA -1.414 59.956 61.300 0.116 0.000 1.050 9 I CB 1.749 39.740 38.000 -0.016 0.000 1.239 9 I HN 0.537 nan 8.210 nan 0.000 0.439 10 R N 3.149 123.737 120.500 0.147 0.000 2.585 10 R HA 0.081 4.421 4.340 -0.001 0.000 0.275 10 R C 0.185 176.366 176.300 -0.198 0.000 1.018 10 R CA -0.211 55.802 56.100 -0.145 0.000 1.072 10 R CB 0.504 30.712 30.300 -0.153 0.000 0.953 10 R HN 0.807 nan 8.270 nan 0.000 0.419 11 R N 5.571 125.896 120.500 -0.292 0.000 2.537 11 R HA 0.034 4.374 4.340 -0.001 0.000 0.281 11 R C -1.991 174.199 176.300 -0.183 0.000 0.988 11 R CA -0.849 55.122 56.100 -0.216 0.000 1.077 11 R CB 0.457 30.628 30.300 -0.214 0.000 0.932 11 R HN 0.485 nan 8.270 nan 0.000 0.409 12 P HA 0.175 nan 4.420 nan 0.000 0.277 12 P C -1.197 176.111 177.300 0.013 0.000 1.271 12 P CA -0.242 62.798 63.100 -0.100 0.000 0.795 12 P CB 1.076 32.697 31.700 -0.131 0.000 1.101 13 D N -0.554 119.878 120.400 0.053 0.000 2.477 13 D HA 0.268 4.907 4.640 -0.001 0.000 0.234 13 D C -1.067 175.072 176.300 -0.267 0.000 1.048 13 D CA 0.036 53.938 54.000 -0.164 0.000 0.959 13 D CB 1.726 42.146 40.800 -0.632 0.000 1.408 13 D HN 0.312 nan 8.370 nan 0.000 0.496 14 D N 0.325 120.373 120.400 -0.587 0.000 2.453 14 D HA 0.193 4.832 4.640 -0.001 0.000 0.238 14 D C -0.409 175.568 176.300 -0.538 0.000 1.088 14 D CA -0.582 53.092 54.000 -0.544 0.000 0.854 14 D CB 0.380 40.747 40.800 -0.721 0.000 1.076 14 D HN 0.345 nan 8.370 nan 0.000 0.533 15 W N 2.103 123.397 121.300 -0.009 0.000 3.405 15 W HA 0.178 4.838 4.660 -0.001 0.000 0.300 15 W C 0.539 177.144 176.519 0.142 0.000 1.286 15 W CA -0.393 56.977 57.345 0.041 0.000 1.762 15 W CB -0.049 29.529 29.460 0.196 0.000 1.087 15 W HN 0.505 nan 8.180 nan 0.000 0.703 16 H N 0.133 119.260 119.070 0.094 0.000 3.243 16 H HA 0.345 4.900 4.556 -0.001 0.000 0.330 16 H C -1.772 173.548 175.328 -0.013 0.000 1.269 16 H CA -0.842 55.241 56.048 0.058 0.000 1.632 16 H CB 0.348 30.173 29.762 0.105 0.000 1.982 16 H HN -0.112 nan 8.280 nan 0.000 0.536 17 L N 4.521 125.787 121.223 0.071 0.000 2.401 17 L HA 0.452 4.792 4.340 -0.001 0.000 0.266 17 L C -1.413 175.397 176.870 -0.099 0.000 0.991 17 L CA -0.493 54.374 54.840 0.045 0.000 0.818 17 L CB 1.658 43.721 42.059 0.007 0.000 1.321 17 L HN 0.670 nan 8.230 nan 0.000 0.413 18 H N 6.566 125.772 119.070 0.228 0.000 2.504 18 H HA 0.398 4.954 4.556 -0.001 0.000 0.322 18 H C 0.110 175.546 175.328 0.179 0.000 1.055 18 H CA -0.332 55.843 56.048 0.212 0.000 1.231 18 H CB 2.174 32.054 29.762 0.197 0.000 1.417 18 H HN 0.640 nan 8.280 nan 0.000 0.472 19 L N 2.238 123.633 121.223 0.286 0.000 2.664 19 L HA 0.070 4.410 4.340 -0.001 0.000 0.233 19 L C 0.662 177.673 176.870 0.235 0.000 1.113 19 L CA -0.015 54.963 54.840 0.231 0.000 0.896 19 L CB 0.191 42.357 42.059 0.179 0.000 1.163 19 L HN 0.528 nan 8.230 nan 0.000 0.497 20 R N 0.530 121.183 120.500 0.256 0.000 3.860 20 R HA -0.224 4.116 4.340 -0.001 0.000 0.460 20 R C -0.328 176.096 176.300 0.206 0.000 0.241 20 R CA 1.326 57.523 56.100 0.161 0.000 1.452 20 R CB -1.283 29.055 30.300 0.062 0.000 1.021 20 R HN 0.211 nan 8.270 nan 0.000 0.555 21 D N -1.654 118.818 120.400 0.120 0.000 2.677 21 D HA 0.541 5.180 4.640 -0.001 0.000 0.298 21 D C 0.671 177.021 176.300 0.085 0.000 1.250 21 D CA 1.104 55.182 54.000 0.130 0.000 0.888 21 D CB 1.091 41.903 40.800 0.019 0.000 1.397 21 D HN 0.746 nan 8.370 nan 0.000 0.461 22 G N 0.859 109.707 108.800 0.079 0.000 2.596 22 G HA2 -0.330 3.630 3.960 -0.001 0.000 0.295 22 G HA3 -0.330 3.630 3.960 -0.001 0.000 0.295 22 G C 0.699 175.628 174.900 0.048 0.000 1.240 22 G CA 0.867 45.999 45.100 0.052 0.000 0.985 22 G HN 0.576 nan 8.290 nan 0.000 0.555 23 D N -0.330 120.090 120.400 0.033 0.000 2.178 23 D HA -0.007 4.633 4.640 -0.001 0.000 0.202 23 D C 2.461 178.776 176.300 0.025 0.000 0.974 23 D CA 1.642 55.659 54.000 0.028 0.000 0.841 23 D CB -0.211 40.602 40.800 0.021 0.000 0.953 23 D HN 0.326 nan 8.370 nan 0.000 0.478 24 M N 0.601 120.212 119.600 0.017 0.000 2.086 24 M HA -0.115 4.364 4.480 -0.001 0.000 0.261 24 M C 1.882 178.193 176.300 0.019 0.000 1.067 24 M CA 1.005 56.302 55.300 -0.006 0.000 1.116 24 M CB -0.489 32.096 32.600 -0.024 0.000 1.348 24 M HN 0.046 nan 8.290 nan 0.000 0.407 25 L N 0.464 121.722 121.223 0.059 0.000 2.013 25 L HA -0.258 4.082 4.340 -0.001 0.000 0.212 25 L C 2.030 178.943 176.870 0.073 0.000 1.073 25 L CA 2.112 57.007 54.840 0.091 0.000 0.753 25 L CB -0.911 41.230 42.059 0.136 0.000 0.890 25 L HN 0.361 nan 8.230 nan 0.000 0.432 26 K N -1.399 119.036 120.400 0.059 0.000 2.103 26 K HA -0.153 4.166 4.320 -0.001 0.000 0.207 26 K C 1.892 178.526 176.600 0.057 0.000 1.048 26 K CA 1.926 58.240 56.287 0.046 0.000 0.930 26 K CB -0.414 32.108 32.500 0.036 0.000 0.716 26 K HN 0.450 nan 8.250 nan 0.000 0.444 27 T N 0.672 115.266 114.554 0.067 0.000 2.812 27 T HA -0.079 4.271 4.350 -0.001 0.000 0.264 27 T C 1.982 176.813 174.700 0.219 0.000 1.042 27 T CA 1.479 63.644 62.100 0.109 0.000 1.140 27 T CB 0.000 68.902 68.868 0.057 0.000 0.870 27 T HN 0.211 nan 8.240 nan 0.000 0.445 28 V N 0.965 120.982 119.914 0.172 0.000 3.174 28 V HA 0.062 4.181 4.120 -0.001 0.000 0.254 28 V C 2.532 178.816 176.094 0.317 0.000 1.120 28 V CA 0.758 63.249 62.300 0.318 0.000 1.114 28 V CB -1.110 30.800 31.823 0.144 0.000 0.756 28 V HN 0.398 nan 8.190 nan 0.000 0.467 29 V N -1.735 118.266 119.914 0.144 0.000 2.343 29 V HA -0.018 4.101 4.120 -0.001 0.000 0.247 29 V C 0.502 176.583 176.094 -0.022 0.000 1.051 29 V CA 2.081 64.390 62.300 0.016 0.000 1.036 29 V CB -2.684 29.114 31.823 -0.042 0.000 0.654 29 V HN 0.494 nan 8.190 nan 0.000 0.451 30 P HA -0.095 nan 4.420 nan 0.000 0.219 30 P C 1.396 178.657 177.300 -0.064 0.000 1.146 30 P CA 1.556 64.638 63.100 -0.029 0.000 0.808 30 P CB -0.263 31.368 31.700 -0.115 0.000 0.779 31 Y N -1.059 119.294 120.300 0.089 0.000 2.352 31 Y HA -0.129 4.421 4.550 -0.001 0.000 0.292 31 Y C 2.361 178.303 175.900 0.070 0.000 1.136 31 Y CA 1.445 59.599 58.100 0.091 0.000 1.227 31 Y CB -1.236 37.306 38.460 0.136 0.000 0.991 31 Y HN -0.030 nan 8.280 nan 0.000 0.545 32 T N -1.361 113.274 114.554 0.135 0.000 2.901 32 T HA -0.116 4.233 4.350 -0.001 0.000 0.252 32 T C 2.137 176.793 174.700 -0.074 0.000 1.035 32 T CA 1.331 63.469 62.100 0.064 0.000 1.142 32 T CB -0.398 68.377 68.868 -0.156 0.000 0.869 32 T HN 0.447 nan 8.240 nan 0.000 0.442 33 S N 2.511 118.008 115.700 -0.337 0.000 2.423 33 S HA -0.152 4.317 4.470 -0.001 0.000 0.231 33 S C 1.942 176.391 174.600 -0.252 0.000 1.014 33 S CA 1.277 59.261 58.200 -0.361 0.000 0.965 33 S CB -0.542 62.515 63.200 -0.238 0.000 0.785 33 S HN 0.803 nan 8.310 nan 0.000 0.495 34 E N 0.609 120.581 120.200 -0.380 0.000 2.268 34 E HA -0.063 4.287 4.350 -0.001 0.000 0.195 34 E C 1.513 177.900 176.600 -0.356 0.000 0.995 34 E CA 0.832 56.812 56.400 -0.699 0.000 0.836 34 E CB -0.164 29.282 29.700 -0.423 0.000 0.763 34 E HN 0.539 nan 8.360 nan 0.000 0.491 35 I N -0.508 119.935 120.570 -0.212 0.000 3.673 35 I HA 0.106 4.276 4.170 -0.001 0.000 0.281 35 I C 0.346 176.256 176.117 -0.346 0.000 1.182 35 I CA 0.068 61.183 61.300 -0.309 0.000 1.391 35 I CB -0.688 37.024 38.000 -0.480 0.000 1.383 35 I HN -0.027 nan 8.210 nan 0.000 0.456 36 Y N 1.101 121.381 120.300 -0.032 0.000 2.310 36 Y HA 0.501 5.051 4.550 -0.000 0.000 0.326 36 Y C 1.645 177.582 175.900 0.062 0.000 1.151 36 Y CA -0.034 58.063 58.100 -0.005 0.000 1.195 36 Y CB 1.067 39.530 38.460 0.006 0.000 1.210 36 Y HN 0.013 nan 8.280 nan 0.000 0.483 37 G N 2.597 111.443 108.800 0.076 0.000 2.394 37 G HA2 -0.015 3.944 3.960 -0.001 0.000 0.215 37 G HA3 -0.015 3.944 3.960 -0.001 0.000 0.215 37 G C 0.352 175.194 174.900 -0.096 0.000 1.165 37 G CA 0.276 45.372 45.100 -0.007 0.000 0.784 37 G HN 0.519 nan 8.290 nan 0.000 0.535 38 R N -1.375 119.014 120.500 -0.187 0.000 2.774 38 R HA 0.687 5.026 4.340 -0.001 0.000 0.272 38 R C -1.415 174.655 176.300 -0.384 0.000 1.000 38 R CA -0.496 55.338 56.100 -0.444 0.000 0.906 38 R CB 2.258 32.254 30.300 -0.506 0.000 1.227 38 R HN 0.210 nan 8.270 nan 0.000 0.468 39 A N 1.974 124.553 122.820 -0.402 0.000 2.486 39 A HA 0.498 4.818 4.320 -0.001 0.000 0.300 39 A C -0.895 176.505 177.584 -0.307 0.000 1.048 39 A CA -0.720 51.126 52.037 -0.318 0.000 0.696 39 A CB 1.176 20.190 19.000 0.023 0.000 1.278 39 A HN 0.522 nan 8.150 nan 0.000 0.405 40 I N 2.960 123.352 120.570 -0.297 0.000 2.494 40 I HA 0.090 4.260 4.170 -0.001 0.000 0.289 40 I C -0.119 175.959 176.117 -0.065 0.000 1.106 40 I CA 0.322 61.551 61.300 -0.118 0.000 1.369 40 I CB 0.453 38.459 38.000 0.009 0.000 1.410 40 I HN 0.286 nan 8.210 nan 0.000 0.523 41 V N 7.863 127.765 119.914 -0.020 0.000 2.385 41 V HA 0.225 4.345 4.120 -0.001 0.000 0.269 41 V C 0.768 176.910 176.094 0.079 0.000 1.043 41 V CA -0.631 61.687 62.300 0.028 0.000 0.906 41 V CB 1.147 32.983 31.823 0.020 0.000 0.995 41 V HN 0.567 nan 8.190 nan 0.000 0.467 42 M N 7.877 127.482 119.600 0.008 0.000 2.240 42 M HA 0.301 4.780 4.480 -0.001 0.000 0.333 42 M C -1.551 174.922 176.300 0.288 0.000 1.110 42 M CA -2.216 53.115 55.300 0.052 0.000 1.173 42 M CB 0.752 33.243 32.600 -0.182 0.000 1.458 42 M HN 0.331 nan 8.290 nan 0.000 0.458 43 P HA 0.089 nan 4.420 nan 0.000 0.272 43 P C -0.258 177.259 177.300 0.362 0.000 1.408 43 P CA 0.094 63.422 63.100 0.379 0.000 0.996 43 P CB -0.282 31.655 31.700 0.394 0.000 1.481 44 N N 1.388 120.336 118.700 0.413 0.000 3.115 44 N HA 0.025 4.765 4.740 -0.001 0.000 0.305 44 N C 0.066 175.598 175.510 0.037 0.000 1.305 44 N CA 0.036 53.204 53.050 0.197 0.000 1.154 44 N CB -0.902 37.614 38.487 0.048 0.000 1.454 44 N HN 0.176 nan 8.380 nan 0.000 0.551 45 L N -0.249 120.948 121.223 -0.043 0.000 2.479 45 L HA 0.455 4.795 4.340 -0.001 0.000 0.248 45 L C 0.603 177.397 176.870 -0.127 0.000 1.205 45 L CA -0.897 53.872 54.840 -0.118 0.000 0.817 45 L CB 0.388 42.295 42.059 -0.253 0.000 1.162 45 L HN 0.297 nan 8.230 nan 0.000 0.486 46 A N 1.577 124.337 122.820 -0.101 0.000 2.431 46 A HA 0.621 4.941 4.320 -0.001 0.000 0.318 46 A C -2.085 175.454 177.584 -0.076 0.000 1.330 46 A CA -1.019 50.977 52.037 -0.069 0.000 0.804 46 A CB -0.178 18.804 19.000 -0.030 0.000 1.135 46 A HN 0.537 nan 8.150 nan 0.000 0.483 47 P HA 0.575 nan 4.420 nan 0.000 0.278 47 P C -2.973 174.195 177.300 -0.220 0.000 1.258 47 P CA -1.422 61.578 63.100 -0.167 0.000 0.811 47 P CB 0.432 32.013 31.700 -0.198 0.000 1.063 48 P HA 0.054 nan 4.420 nan 0.000 0.274 48 P C -0.432 176.753 177.300 -0.193 0.000 1.246 48 P CA -0.220 62.647 63.100 -0.387 0.000 0.795 48 P CB 0.361 31.460 31.700 -1.003 0.000 1.006 49 V N 1.988 121.873 119.914 -0.049 0.000 2.356 49 V HA 0.133 4.252 4.120 -0.001 0.000 0.258 49 V C 1.413 177.604 176.094 0.161 0.000 1.065 49 V CA 0.711 63.065 62.300 0.089 0.000 0.935 49 V CB -0.427 31.513 31.823 0.195 0.000 1.061 49 V HN 0.820 nan 8.190 nan 0.000 0.484 50 T N -0.508 114.123 114.554 0.129 0.000 3.111 50 T HA 0.211 4.561 4.350 -0.001 0.000 0.284 50 T C 0.434 175.251 174.700 0.194 0.000 0.983 50 T CA 0.331 62.511 62.100 0.134 0.000 0.900 50 T CB 0.323 69.232 68.868 0.068 0.000 1.132 50 T HN 0.671 nan 8.240 nan 0.000 0.531 51 T N -1.566 113.150 114.554 0.270 0.000 2.896 51 T HA 0.603 4.953 4.350 -0.001 0.000 0.297 51 T C 1.094 175.972 174.700 0.296 0.000 1.108 51 T CA -0.477 61.784 62.100 0.268 0.000 1.004 51 T CB 1.729 70.675 68.868 0.129 0.000 1.159 51 T HN -0.179 nan 8.240 nan 0.000 0.499 52 V N 0.913 120.911 119.914 0.141 0.000 2.343 52 V HA -0.127 3.993 4.120 -0.001 0.000 0.247 52 V C 2.769 178.818 176.094 -0.074 0.000 1.051 52 V CA 2.231 64.442 62.300 -0.148 0.000 1.036 52 V CB -0.949 30.790 31.823 -0.140 0.000 0.654 52 V HN 1.074 nan 8.190 nan 0.000 0.451 53 E N 0.438 120.638 120.200 -0.000 0.000 2.058 53 E HA -0.261 4.089 4.350 -0.001 0.000 0.194 53 E C 2.257 178.875 176.600 0.031 0.000 0.997 53 E CA 1.523 57.927 56.400 0.007 0.000 0.801 53 E CB -0.236 29.474 29.700 0.017 0.000 0.746 53 E HN 0.567 nan 8.360 nan 0.000 0.450 54 A N 0.989 123.846 122.820 0.062 0.000 1.933 54 A HA -0.095 4.225 4.320 -0.001 0.000 0.218 54 A C 2.337 180.002 177.584 0.136 0.000 1.175 54 A CA 1.787 53.874 52.037 0.083 0.000 0.628 54 A CB -0.629 18.418 19.000 0.078 0.000 0.814 54 A HN 0.411 nan 8.150 nan 0.000 0.444 55 A N -0.646 122.259 122.820 0.142 0.000 1.929 55 A HA 0.080 4.400 4.320 -0.001 0.000 0.216 55 A C 2.201 179.829 177.584 0.075 0.000 1.176 55 A CA 1.544 53.682 52.037 0.169 0.000 0.628 55 A CB -0.797 18.249 19.000 0.078 0.000 0.816 55 A HN 0.345 nan 8.150 nan 0.000 0.444 56 V N -0.055 119.857 119.914 -0.003 0.000 2.295 56 V HA -0.264 3.855 4.120 -0.001 0.000 0.246 56 V C 3.049 179.163 176.094 0.033 0.000 1.049 56 V CA 2.057 64.348 62.300 -0.014 0.000 1.024 56 V CB -1.194 30.607 31.823 -0.037 0.000 0.648 56 V HN 0.599 nan 8.190 nan 0.000 0.447 57 A N -1.237 121.622 122.820 0.065 0.000 1.930 57 A HA -0.225 4.095 4.320 -0.001 0.000 0.217 57 A C 2.195 179.871 177.584 0.155 0.000 1.175 57 A CA 1.759 53.847 52.037 0.084 0.000 0.627 57 A CB -0.684 18.359 19.000 0.072 0.000 0.815 57 A HN 0.598 nan 8.150 nan 0.000 0.443 58 Y N 0.624 120.942 120.300 0.030 0.000 2.200 58 Y HA -0.148 4.402 4.550 -0.000 0.000 0.290 58 Y C 2.417 178.346 175.900 0.047 0.000 1.137 58 Y CA 1.687 59.815 58.100 0.046 0.000 1.163 58 Y CB -0.668 37.833 38.460 0.068 0.000 0.988 58 Y HN 0.367 nan 8.280 nan 0.000 0.518 59 R N -0.130 120.368 120.500 -0.003 0.000 2.091 59 R HA -0.256 4.083 4.340 -0.001 0.000 0.238 59 R C 2.311 178.575 176.300 -0.058 0.000 1.136 59 R CA 1.957 57.993 56.100 -0.107 0.000 0.959 59 R CB -0.284 29.975 30.300 -0.069 0.000 0.856 59 R HN 0.302 nan 8.270 nan 0.000 0.437 60 Q N 0.584 120.381 119.800 -0.005 0.000 2.079 60 Q HA -0.097 4.243 4.340 -0.001 0.000 0.200 60 Q C 1.929 177.942 176.000 0.022 0.000 0.974 60 Q CA 1.741 57.548 55.803 0.007 0.000 0.840 60 Q CB -0.027 28.720 28.738 0.016 0.000 0.898 60 Q HN 0.322 nan 8.270 nan 0.000 0.430 61 R N -0.365 120.167 120.500 0.054 0.000 2.091 61 R HA -0.114 4.226 4.340 -0.001 0.000 0.238 61 R C 2.342 178.669 176.300 0.045 0.000 1.136 61 R CA 1.591 57.737 56.100 0.076 0.000 0.959 61 R CB -0.522 29.873 30.300 0.157 0.000 0.856 61 R HN 0.349 nan 8.270 nan 0.000 0.437 62 I N 0.931 121.492 120.570 -0.016 0.000 2.127 62 I HA -0.319 3.851 4.170 -0.001 0.000 0.241 62 I C 2.325 178.464 176.117 0.036 0.000 1.075 62 I CA 1.450 62.736 61.300 -0.024 0.000 1.334 62 I CB -0.352 37.574 38.000 -0.123 0.000 1.040 62 I HN 0.131 nan 8.210 nan 0.000 0.405 63 L N 0.276 121.515 121.223 0.028 0.000 2.083 63 L HA -0.247 4.093 4.340 -0.001 0.000 0.209 63 L C 2.165 179.053 176.870 0.030 0.000 1.083 63 L CA 1.184 56.051 54.840 0.045 0.000 0.752 63 L CB -0.807 41.262 42.059 0.016 0.000 0.899 63 L HN 0.282 nan 8.230 nan 0.000 0.433 64 D N 0.469 120.881 120.400 0.021 0.000 2.158 64 D HA -0.189 4.451 4.640 -0.001 0.000 0.197 64 D C 2.026 178.331 176.300 0.008 0.000 0.995 64 D CA 1.635 55.644 54.000 0.014 0.000 0.846 64 D CB -0.011 40.800 40.800 0.020 0.000 0.941 64 D HN 0.363 nan 8.370 nan 0.000 0.456 65 A N 0.171 123.000 122.820 0.015 0.000 2.251 65 A HA 0.154 4.474 4.320 -0.001 0.000 0.209 65 A C 0.826 178.399 177.584 -0.018 0.000 1.187 65 A CA -0.122 51.918 52.037 0.004 0.000 0.823 65 A CB 0.319 19.332 19.000 0.022 0.000 0.846 65 A HN 0.028 nan 8.150 nan 0.000 0.486 66 V N 2.602 122.513 119.914 -0.006 0.000 2.427 66 V HA 0.177 4.296 4.120 -0.001 0.000 0.268 66 V C -2.206 173.815 176.094 -0.122 0.000 1.046 66 V CA -1.470 60.814 62.300 -0.025 0.000 0.970 66 V CB 0.574 32.450 31.823 0.088 0.000 1.001 66 V HN 0.265 nan 8.190 nan 0.000 0.476 67 P HA 0.079 nan 4.420 nan 0.000 0.265 67 P C -0.009 177.093 177.300 -0.329 0.000 1.187 67 P CA 0.086 62.946 63.100 -0.400 0.000 0.766 67 P CB 0.380 31.642 31.700 -0.730 0.000 0.820 68 A N 3.180 125.894 122.820 -0.177 0.000 2.584 68 A HA 0.341 4.661 4.320 -0.001 0.000 0.239 68 A C 1.622 179.162 177.584 -0.073 0.000 1.043 68 A CA 0.948 52.929 52.037 -0.093 0.000 0.756 68 A CB -1.342 17.623 19.000 -0.058 0.000 0.963 68 A HN 0.936 nan 8.150 nan 0.000 0.511 69 G N 1.685 110.490 108.800 0.008 0.000 2.213 69 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.236 69 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.236 69 G C 0.128 175.149 174.900 0.202 0.000 0.991 69 G CA 0.418 45.567 45.100 0.081 0.000 0.629 69 G HN 1.118 nan 8.290 nan 0.000 0.517 70 H N 1.069 120.148 119.070 0.014 0.000 2.668 70 H HA 0.367 4.923 4.556 -0.001 0.000 0.303 70 H C -0.730 174.634 175.328 0.060 0.000 1.074 70 H CA -0.386 55.681 56.048 0.032 0.000 1.406 70 H CB 1.389 31.167 29.762 0.026 0.000 1.442 70 H HN 0.096 nan 8.280 nan 0.000 0.482 71 D N 4.833 125.325 120.400 0.154 0.000 2.563 71 D HA 0.024 4.664 4.640 -0.001 0.000 0.222 71 D C -1.071 175.309 176.300 0.133 0.000 1.145 71 D CA -0.305 53.754 54.000 0.098 0.000 1.001 71 D CB -0.713 40.107 40.800 0.033 0.000 1.049 71 D HN 0.254 nan 8.370 nan 0.000 0.515 72 F N 1.635 121.591 119.950 0.010 0.000 2.458 72 F HA 0.478 5.004 4.527 -0.001 0.000 0.336 72 F C -0.678 175.098 175.800 -0.040 0.000 1.114 72 F CA -0.555 57.437 58.000 -0.013 0.000 0.987 72 F CB 1.768 40.784 39.000 0.026 0.000 1.130 72 F HN -0.131 nan 8.300 nan 0.000 0.458 73 T N 7.739 121.773 114.554 -0.867 0.000 2.791 73 T HA 0.381 4.731 4.350 -0.001 0.000 0.288 73 T C -2.854 171.219 174.700 -1.046 0.000 0.999 73 T CA -1.367 60.293 62.100 -0.733 0.000 0.952 73 T CB 1.388 70.018 68.868 -0.397 0.000 0.938 73 T HN 0.325 nan 8.240 nan 0.000 0.444 74 P HA 0.351 nan 4.420 nan 0.000 0.286 74 P C -0.861 176.264 177.300 -0.292 0.000 1.269 74 P CA -0.554 62.250 63.100 -0.493 0.000 0.787 74 P CB 0.772 32.348 31.700 -0.208 0.000 0.920 75 L N 4.203 125.286 121.223 -0.233 0.000 2.265 75 L HA 0.376 4.715 4.340 -0.001 0.000 0.289 75 L C 0.837 177.703 176.870 -0.008 0.000 1.033 75 L CA -0.689 54.083 54.840 -0.114 0.000 0.814 75 L CB 0.588 42.571 42.059 -0.127 0.000 1.203 75 L HN 0.189 nan 8.230 nan 0.000 0.423 76 M N 2.385 122.023 119.600 0.063 0.000 2.247 76 M HA 0.438 4.918 4.480 -0.001 0.000 0.326 76 M C 0.372 176.856 176.300 0.306 0.000 1.134 76 M CA -0.234 55.172 55.300 0.175 0.000 1.136 76 M CB 1.138 33.849 32.600 0.185 0.000 1.454 76 M HN 0.607 nan 8.290 nan 0.000 0.467 77 T N -2.017 112.738 114.554 0.335 0.000 2.906 77 T HA 0.532 4.882 4.350 -0.001 0.000 0.295 77 T C -0.786 173.994 174.700 0.133 0.000 1.075 77 T CA -0.902 61.340 62.100 0.237 0.000 1.005 77 T CB 1.907 70.851 68.868 0.127 0.000 1.136 77 T HN 0.782 nan 8.240 nan 0.000 0.498 78 C N 2.456 121.556 119.300 -0.333 0.000 2.341 78 C HA 0.605 5.065 4.460 -0.001 0.000 0.338 78 C C -0.258 174.673 174.990 -0.099 0.000 1.257 78 C CA -0.850 57.852 59.018 -0.526 0.000 1.883 78 C CB -0.791 26.171 27.740 -1.297 0.000 2.334 78 C HN 0.926 nan 8.230 nan 0.000 0.524 79 Y N 6.554 126.824 120.300 -0.049 0.000 2.486 79 Y HA 0.448 4.997 4.550 -0.001 0.000 0.348 79 Y C 0.181 176.094 175.900 0.021 0.000 1.000 79 Y CA -0.132 58.010 58.100 0.069 0.000 1.253 79 Y CB 0.305 38.838 38.460 0.121 0.000 1.140 79 Y HN 0.624 nan 8.280 nan 0.000 0.526 80 L N 6.704 127.891 121.223 -0.059 0.000 2.455 80 L HA 0.199 4.538 4.340 -0.001 0.000 0.272 80 L C 0.532 177.455 176.870 0.088 0.000 1.174 80 L CA 0.062 54.891 54.840 -0.018 0.000 0.869 80 L CB 0.411 42.420 42.059 -0.084 0.000 1.130 80 L HN 0.702 nan 8.230 nan 0.000 0.474 81 T N -2.641 111.989 114.554 0.128 0.000 2.916 81 T HA 0.268 4.617 4.350 -0.001 0.000 0.292 81 T C 0.477 175.228 174.700 0.084 0.000 1.064 81 T CA -0.905 61.288 62.100 0.154 0.000 1.011 81 T CB 1.884 70.853 68.868 0.168 0.000 1.152 81 T HN 0.418 nan 8.240 nan 0.000 0.510 82 D N 1.029 121.478 120.400 0.081 0.000 2.182 82 D HA -0.070 4.570 4.640 -0.001 0.000 0.201 82 D C 1.928 178.253 176.300 0.042 0.000 0.986 82 D CA 1.870 55.902 54.000 0.053 0.000 0.847 82 D CB -0.145 40.686 40.800 0.052 0.000 0.942 82 D HN 0.706 nan 8.370 nan 0.000 0.467 83 S N -0.425 115.304 115.700 0.047 0.000 2.554 83 S HA 0.135 4.604 4.470 -0.001 0.000 0.226 83 S C 0.598 175.219 174.600 0.036 0.000 0.980 83 S CA -0.640 57.582 58.200 0.037 0.000 0.939 83 S CB -0.042 63.178 63.200 0.035 0.000 0.832 83 S HN 0.077 nan 8.310 nan 0.000 0.486 84 L N 3.440 124.688 121.223 0.041 0.000 2.540 84 L HA 0.292 4.631 4.340 -0.001 0.000 0.276 84 L C -0.080 176.810 176.870 0.033 0.000 1.212 84 L CA 0.414 55.278 54.840 0.040 0.000 0.893 84 L CB 0.158 42.239 42.059 0.037 0.000 1.138 84 L HN 0.138 nan 8.230 nan 0.000 0.491 85 D N 6.672 127.096 120.400 0.039 0.000 2.343 85 D HA 0.189 4.829 4.640 -0.001 0.000 0.255 85 D C -1.815 174.509 176.300 0.039 0.000 1.187 85 D CA -2.041 51.981 54.000 0.037 0.000 0.875 85 D CB 1.569 42.395 40.800 0.043 0.000 1.136 85 D HN 0.394 nan 8.370 nan 0.000 0.469 86 P HA -0.125 nan 4.420 nan 0.000 0.218 86 P C 0.810 178.136 177.300 0.044 0.000 1.146 86 P CA 0.829 63.943 63.100 0.023 0.000 0.813 86 P CB 0.312 32.019 31.700 0.011 0.000 0.778 87 N N -0.476 118.253 118.700 0.050 0.000 2.270 87 N HA -0.143 4.597 4.740 -0.001 0.000 0.181 87 N C 1.747 177.312 175.510 0.091 0.000 1.016 87 N CA 0.977 54.065 53.050 0.062 0.000 0.870 87 N CB -0.537 37.979 38.487 0.049 0.000 0.979 87 N HN 0.224 nan 8.380 nan 0.000 0.431 88 E N 1.301 121.561 120.200 0.100 0.000 2.072 88 E HA -0.033 4.317 4.350 -0.001 0.000 0.191 88 E C 1.970 178.712 176.600 0.235 0.000 0.985 88 E CA 0.560 57.047 56.400 0.145 0.000 0.801 88 E CB -0.331 29.449 29.700 0.134 0.000 0.750 88 E HN 0.197 nan 8.360 nan 0.000 0.452 89 L N 0.673 122.008 121.223 0.186 0.000 1.994 89 L HA -0.198 4.141 4.340 -0.001 0.000 0.208 89 L C 2.507 179.536 176.870 0.266 0.000 1.071 89 L CA 2.352 57.313 54.840 0.201 0.000 0.745 89 L CB -0.565 41.513 42.059 0.031 0.000 0.892 89 L HN 0.377 nan 8.230 nan 0.000 0.431 90 E N -0.060 120.240 120.200 0.167 0.000 2.085 90 E HA -0.324 4.025 4.350 -0.001 0.000 0.194 90 E C 2.287 179.029 176.600 0.236 0.000 0.994 90 E CA 1.468 57.980 56.400 0.187 0.000 0.801 90 E CB -0.098 29.671 29.700 0.113 0.000 0.743 90 E HN 0.336 nan 8.360 nan 0.000 0.453 91 R N -0.267 120.340 120.500 0.178 0.000 2.080 91 R HA -0.128 4.212 4.340 -0.001 0.000 0.236 91 R C 2.470 178.842 176.300 0.119 0.000 1.137 91 R CA 1.799 57.974 56.100 0.126 0.000 0.943 91 R CB -0.734 29.620 30.300 0.090 0.000 0.846 91 R HN 0.309 nan 8.270 nan 0.000 0.431 92 G N 0.026 108.922 108.800 0.160 0.000 2.469 92 G HA2 -0.323 3.637 3.960 -0.001 0.000 0.220 92 G HA3 -0.323 3.637 3.960 -0.001 0.000 0.220 92 G C 1.239 176.224 174.900 0.141 0.000 1.136 92 G CA 0.779 45.873 45.100 -0.010 0.000 0.759 92 G HN 0.384 nan 8.290 nan 0.000 0.562 93 F N 2.179 122.238 119.950 0.182 0.000 2.084 93 F HA -0.046 4.480 4.527 -0.000 0.000 0.296 93 F C 2.422 178.257 175.800 0.059 0.000 1.111 93 F CA 1.607 59.691 58.000 0.140 0.000 1.224 93 F CB -0.281 38.800 39.000 0.134 0.000 0.991 93 F HN 0.057 nan 8.300 nan 0.000 0.471 94 N N 0.701 119.459 118.700 0.097 0.000 2.223 94 N HA -0.165 4.575 4.740 -0.001 0.000 0.185 94 N C 1.408 176.864 175.510 -0.091 0.000 1.016 94 N CA 1.505 54.534 53.050 -0.036 0.000 0.863 94 N CB -0.500 38.019 38.487 0.055 0.000 0.983 94 N HN 0.515 nan 8.380 nan 0.000 0.429 95 E N -0.311 119.850 120.200 -0.065 0.000 2.502 95 E HA 0.122 4.472 4.350 -0.001 0.000 0.194 95 E C 0.743 177.272 176.600 -0.119 0.000 1.062 95 E CA 0.140 56.488 56.400 -0.086 0.000 0.867 95 E CB -0.068 29.584 29.700 -0.079 0.000 0.888 95 E HN 0.358 nan 8.360 nan 0.000 0.510 96 G N 0.911 109.617 108.800 -0.156 0.000 2.168 96 G HA2 -0.322 3.638 3.960 -0.001 0.000 0.257 96 G HA3 -0.322 3.638 3.960 -0.001 0.000 0.257 96 G C 0.962 175.792 174.900 -0.117 0.000 0.997 96 G CA 0.548 45.554 45.100 -0.156 0.000 0.708 96 G HN 0.270 nan 8.290 nan 0.000 0.520 97 V N -0.798 119.030 119.914 -0.143 0.000 2.331 97 V HA 0.263 4.382 4.120 -0.001 0.000 0.242 97 V C 1.418 177.436 176.094 -0.127 0.000 1.034 97 V CA 1.345 63.517 62.300 -0.214 0.000 1.027 97 V CB -0.288 31.292 31.823 -0.405 0.000 0.667 97 V HN 0.329 nan 8.190 nan 0.000 0.457 98 F N 0.430 120.445 119.950 0.109 0.000 2.411 98 F HA 0.259 4.785 4.527 -0.001 0.000 0.355 98 F C 1.443 177.389 175.800 0.243 0.000 1.117 98 F CA -0.390 57.712 58.000 0.170 0.000 1.139 98 F CB 1.424 40.544 39.000 0.202 0.000 1.120 98 F HN -0.129 nan 8.300 nan 0.000 0.493 99 T N 2.198 116.999 114.554 0.411 0.000 3.014 99 T HA 0.278 4.628 4.350 -0.001 0.000 0.263 99 T C 0.508 175.468 174.700 0.434 0.000 1.078 99 T CA 0.743 63.075 62.100 0.386 0.000 1.135 99 T CB 0.155 69.186 68.868 0.271 0.000 0.895 99 T HN 0.651 nan 8.240 nan 0.000 0.480 100 A N -0.153 122.864 122.820 0.329 0.000 2.581 100 A HA 0.869 5.189 4.320 -0.001 0.000 0.290 100 A C -1.380 176.228 177.584 0.040 0.000 1.119 100 A CA -0.439 51.709 52.037 0.185 0.000 0.670 100 A CB 0.684 19.830 19.000 0.245 0.000 1.280 100 A HN 0.335 nan 8.150 nan 0.000 0.425 104 Y N 5.732 125.901 120.300 -0.219 0.000 2.353 104 Y HA 0.584 5.133 4.550 -0.001 0.000 0.340 104 Y C -1.950 173.880 175.900 -0.117 0.000 0.972 104 Y CA -2.072 55.921 58.100 -0.178 0.000 1.157 104 Y CB 1.235 39.548 38.460 -0.245 0.000 1.157 104 Y HN 0.456 nan 8.280 nan 0.000 0.495 105 P HA -0.044 nan 4.420 nan 0.000 0.264 105 P C -0.514 176.822 177.300 0.059 0.000 1.183 105 P CA 0.080 63.228 63.100 0.081 0.000 0.763 105 P CB 0.588 32.347 31.700 0.099 0.000 0.807 106 A N 4.096 126.952 122.820 0.060 0.000 2.566 106 A HA 0.115 4.435 4.320 -0.001 0.000 0.245 106 A C 0.627 178.216 177.584 0.009 0.000 1.056 106 A CA 0.482 52.541 52.037 0.038 0.000 0.757 106 A CB -0.994 18.027 19.000 0.035 0.000 0.979 106 A HN 0.709 nan 8.150 nan 0.000 0.508 115 G N 1.231 110.233 108.800 0.337 0.000 2.647 115 G HA2 0.302 4.262 3.960 -0.001 0.000 0.271 115 G HA3 0.302 4.262 3.960 -0.001 0.000 0.271 115 G C 0.186 175.176 174.900 0.151 0.000 1.300 115 G CA -0.218 45.034 45.100 0.254 0.000 0.997 115 G HN 0.014 nan 8.290 nan 0.000 0.533 116 V N 0.339 120.305 119.914 0.086 0.000 2.508 116 V HA 0.183 4.302 4.120 -0.001 0.000 0.281 116 V C 1.711 177.843 176.094 0.064 0.000 1.041 116 V CA 0.654 62.993 62.300 0.065 0.000 1.016 116 V CB 1.002 32.847 31.823 0.036 0.000 0.984 116 V HN 1.033 nan 8.190 nan 0.000 0.478 117 T N 0.263 114.850 114.554 0.055 0.000 3.031 117 T HA 0.122 4.472 4.350 -0.001 0.000 0.254 117 T C 0.655 175.379 174.700 0.039 0.000 1.060 117 T CA 0.571 62.698 62.100 0.045 0.000 1.135 117 T CB 0.190 69.080 68.868 0.036 0.000 0.896 117 T HN 0.806 nan 8.240 nan 0.000 0.472 118 S N -0.816 114.904 115.700 0.033 0.000 2.570 118 S HA 0.555 5.024 4.470 -0.001 0.000 0.270 118 S C 0.588 175.196 174.600 0.014 0.000 1.149 118 S CA -0.495 57.718 58.200 0.022 0.000 0.837 118 S CB 1.620 64.826 63.200 0.011 0.000 1.124 118 S HN -0.107 nan 8.310 nan 0.000 0.465 119 V N 1.272 121.186 119.914 -0.000 0.000 2.407 119 V HA -0.125 3.994 4.120 -0.001 0.000 0.248 119 V C 2.010 178.096 176.094 -0.013 0.000 1.055 119 V CA 2.273 64.566 62.300 -0.012 0.000 1.049 119 V CB -0.918 30.884 31.823 -0.036 0.000 0.662 119 V HN 0.905 nan 8.190 nan 0.000 0.455 120 D N 0.621 121.013 120.400 -0.013 0.000 2.149 120 D HA -0.137 4.502 4.640 -0.001 0.000 0.198 120 D C 2.208 178.507 176.300 -0.003 0.000 0.990 120 D CA 1.622 55.616 54.000 -0.010 0.000 0.839 120 D CB -0.326 40.468 40.800 -0.010 0.000 0.948 120 D HN 0.448 nan 8.370 nan 0.000 0.460 121 A N 0.743 123.565 122.820 0.003 0.000 2.019 121 A HA -0.095 4.224 4.320 -0.001 0.000 0.219 121 A C 2.046 179.635 177.584 0.008 0.000 1.164 121 A CA 1.037 53.079 52.037 0.009 0.000 0.644 121 A CB -0.641 18.369 19.000 0.017 0.000 0.805 121 A HN 0.455 nan 8.150 nan 0.000 0.449 122 I N -5.522 115.050 120.570 0.003 0.000 3.927 122 I HA 0.226 4.395 4.170 -0.001 0.000 0.332 122 I C 1.419 177.530 176.117 -0.011 0.000 1.485 122 I CA -0.228 61.071 61.300 -0.001 0.000 1.131 122 I CB 0.210 38.209 38.000 -0.002 0.000 1.092 122 I HN -0.075 nan 8.210 nan 0.000 0.410 123 M N 2.040 121.633 119.600 -0.011 0.000 2.082 123 M HA -0.074 4.405 4.480 -0.001 0.000 0.258 123 M C -0.342 175.947 176.300 -0.017 0.000 1.069 123 M CA 2.283 57.573 55.300 -0.016 0.000 1.102 123 M CB -2.073 30.518 32.600 -0.014 0.000 1.336 123 M HN 0.209 nan 8.290 nan 0.000 0.404 124 P HA -0.059 nan 4.420 nan 0.000 0.218 124 P C 1.861 179.152 177.300 -0.016 0.000 1.149 124 P CA 0.942 64.035 63.100 -0.011 0.000 0.817 124 P CB -0.095 31.602 31.700 -0.004 0.000 0.785 125 V N -0.358 119.546 119.914 -0.017 0.000 2.307 125 V HA -0.216 3.903 4.120 -0.001 0.000 0.245 125 V C 2.423 178.490 176.094 -0.044 0.000 1.045 125 V CA 1.647 63.930 62.300 -0.027 0.000 1.024 125 V CB -1.277 30.531 31.823 -0.025 0.000 0.651 125 V HN 0.062 nan 8.190 nan 0.000 0.449 126 L N -0.369 120.828 121.223 -0.042 0.000 2.093 126 L HA -0.169 4.171 4.340 -0.001 0.000 0.208 126 L C 2.552 179.391 176.870 -0.052 0.000 1.085 126 L CA 1.535 56.344 54.840 -0.051 0.000 0.755 126 L CB -0.649 41.385 42.059 -0.041 0.000 0.904 126 L HN 0.385 nan 8.230 nan 0.000 0.435 127 E N -0.142 120.034 120.200 -0.040 0.000 2.110 127 E HA -0.252 4.097 4.350 -0.001 0.000 0.193 127 E C 2.218 178.791 176.600 -0.045 0.000 0.988 127 E CA 0.889 57.267 56.400 -0.038 0.000 0.804 127 E CB -0.021 29.663 29.700 -0.026 0.000 0.745 127 E HN 0.215 nan 8.360 nan 0.000 0.458 128 R N 1.030 121.503 120.500 -0.045 0.000 2.073 128 R HA -0.080 4.260 4.340 -0.001 0.000 0.234 128 R C 2.115 178.359 176.300 -0.093 0.000 1.134 128 R CA 1.546 57.615 56.100 -0.051 0.000 0.952 128 R CB -0.309 29.970 30.300 -0.035 0.000 0.850 128 R HN 0.130 nan 8.270 nan 0.000 0.433 129 M N 0.115 119.644 119.600 -0.118 0.000 2.106 129 M HA -0.218 4.262 4.480 -0.001 0.000 0.259 129 M C 2.277 178.477 176.300 -0.166 0.000 1.068 129 M CA 2.253 57.444 55.300 -0.182 0.000 1.100 129 M CB -0.457 32.049 32.600 -0.158 0.000 1.351 129 M HN 0.333 nan 8.290 nan 0.000 0.404 130 E N 0.363 120.497 120.200 -0.109 0.000 2.077 130 E HA -0.216 4.134 4.350 -0.001 0.000 0.193 130 E C 1.955 178.507 176.600 -0.079 0.000 0.989 130 E CA 1.056 57.404 56.400 -0.088 0.000 0.800 130 E CB 0.209 29.873 29.700 -0.061 0.000 0.746 130 E HN 0.205 nan 8.360 nan 0.000 0.452 131 K N 0.817 121.176 120.400 -0.068 0.000 2.026 131 K HA -0.131 4.189 4.320 -0.001 0.000 0.208 131 K C 2.233 178.805 176.600 -0.046 0.000 1.048 131 K CA 1.406 57.665 56.287 -0.046 0.000 0.929 131 K CB -0.491 31.990 32.500 -0.031 0.000 0.713 131 K HN 0.473 nan 8.250 nan 0.000 0.439 132 I N -3.073 117.449 120.570 -0.080 0.000 3.578 132 I HA 0.198 4.368 4.170 -0.001 0.000 0.295 132 I C 0.795 176.859 176.117 -0.089 0.000 1.280 132 I CA 0.753 62.017 61.300 -0.060 0.000 1.347 132 I CB -0.166 37.785 38.000 -0.082 0.000 1.051 132 I HN 0.166 nan 8.210 nan 0.000 0.460 133 G N 2.443 111.154 108.800 -0.147 0.000 2.182 133 G HA2 -0.313 3.646 3.960 -0.001 0.000 0.248 133 G HA3 -0.313 3.646 3.960 -0.001 0.000 0.248 133 G C 0.075 174.840 174.900 -0.226 0.000 1.042 133 G CA 0.397 45.418 45.100 -0.131 0.000 0.775 133 G HN 0.572 nan 8.290 nan 0.000 0.501 134 M N 1.637 120.966 119.600 -0.452 0.000 2.120 134 M HA 0.458 4.937 4.480 -0.001 0.000 0.354 134 M C -1.933 174.221 176.300 -0.244 0.000 1.287 134 M CA -2.179 52.814 55.300 -0.513 0.000 1.103 134 M CB 1.141 33.261 32.600 -0.800 0.000 1.623 134 M HN 0.009 nan 8.290 nan 0.000 0.471 135 P HA 0.103 nan 4.420 nan 0.000 0.271 135 P C -1.297 175.960 177.300 -0.071 0.000 1.218 135 P CA -0.363 62.663 63.100 -0.123 0.000 0.780 135 P CB 0.590 32.169 31.700 -0.201 0.000 0.901 136 L N 3.967 125.160 121.223 -0.050 0.000 2.287 136 L HA 0.359 4.699 4.340 -0.001 0.000 0.287 136 L C -0.834 176.017 176.870 -0.032 0.000 1.022 136 L CA -0.349 54.460 54.840 -0.051 0.000 0.814 136 L CB 0.302 42.329 42.059 -0.054 0.000 1.217 136 L HN 0.179 nan 8.230 nan 0.000 0.420 137 L N 6.157 127.348 121.223 -0.053 0.000 2.295 137 L HA 0.600 4.940 4.340 -0.001 0.000 0.285 137 L C -0.710 176.073 176.870 -0.145 0.000 1.035 137 L CA -0.915 53.886 54.840 -0.064 0.000 0.806 137 L CB 1.580 43.606 42.059 -0.055 0.000 1.214 137 L HN 0.310 nan 8.230 nan 0.000 0.426 138 V N 1.690 121.519 119.914 -0.142 0.000 2.409 138 V HA 0.177 4.297 4.120 -0.001 0.000 0.291 138 V C -0.330 175.632 176.094 -0.220 0.000 1.020 138 V CA -0.638 61.546 62.300 -0.194 0.000 0.848 138 V CB 1.498 33.201 31.823 -0.201 0.000 0.990 138 V HN 0.681 nan 8.190 nan 0.000 0.430 139 H N 3.584 122.462 119.070 -0.320 0.000 3.004 139 H HA 0.458 5.013 4.556 -0.001 0.000 0.267 139 H C 0.812 175.896 175.328 -0.407 0.000 1.165 139 H CA -0.014 55.927 56.048 -0.178 0.000 1.450 139 H CB 0.681 30.423 29.762 -0.034 0.000 1.488 139 H HN 0.799 nan 8.280 nan 0.000 0.478 140 G N 5.244 113.745 108.800 -0.499 0.000 3.161 140 G HA2 0.171 4.131 3.960 -0.001 0.000 0.293 140 G HA3 0.171 4.131 3.960 -0.001 0.000 0.293 140 G C -0.653 173.808 174.900 -0.731 0.000 0.893 140 G CA -0.458 43.889 45.100 -1.255 0.000 1.756 140 G HN 0.710 nan 8.290 nan 0.000 0.549 141 E N 0.534 120.423 120.200 -0.519 0.000 2.290 141 E HA 0.284 4.634 4.350 -0.001 0.000 0.274 141 E C -0.167 176.561 176.600 0.213 0.000 0.889 141 E CA -0.902 55.511 56.400 0.022 0.000 0.760 141 E CB 2.909 32.701 29.700 0.153 0.000 1.206 141 E HN 0.278 nan 8.360 nan 0.000 0.419 142 V N 0.167 120.267 119.914 0.310 0.000 3.003 142 V HA 0.427 4.547 4.120 -0.001 0.000 0.305 142 V C 0.691 176.880 176.094 0.160 0.000 1.078 142 V CA 0.390 62.840 62.300 0.250 0.000 1.083 142 V CB 1.197 33.141 31.823 0.201 0.000 1.039 142 V HN 0.960 nan 8.190 nan 0.000 0.481 143 T N -1.841 112.796 114.554 0.138 0.000 3.144 143 T HA 0.181 4.531 4.350 -0.001 0.000 0.290 143 T C 0.537 175.295 174.700 0.097 0.000 0.966 143 T CA -0.043 62.113 62.100 0.094 0.000 0.907 143 T CB -0.704 68.196 68.868 0.055 0.000 1.152 143 T HN 0.943 nan 8.240 nan 0.000 0.532 144 H N 1.800 120.895 119.070 0.042 0.000 3.034 144 H HA 0.392 4.948 4.556 -0.001 0.000 0.324 144 H C 1.615 176.959 175.328 0.027 0.000 1.015 144 H CA 0.693 56.759 56.048 0.031 0.000 1.429 144 H CB 1.326 31.105 29.762 0.029 0.000 1.429 144 H HN 0.335 nan 8.280 nan 0.000 0.585 145 A N 4.489 127.404 122.820 0.159 0.000 1.986 145 A HA -0.172 4.147 4.320 -0.001 0.000 0.220 145 A C 1.502 179.203 177.584 0.195 0.000 1.171 145 A CA 1.778 53.899 52.037 0.139 0.000 0.640 145 A CB 0.030 19.062 19.000 0.054 0.000 0.811 145 A HN 0.771 nan 8.150 nan 0.000 0.451 146 D N -0.732 119.857 120.400 0.315 0.000 2.342 146 D HA 0.225 4.864 4.640 -0.001 0.000 0.221 146 D C -0.111 176.223 176.300 0.057 0.000 1.101 146 D CA 0.133 54.208 54.000 0.125 0.000 0.837 146 D CB 0.146 40.984 40.800 0.062 0.000 0.938 146 D HN 0.429 nan 8.370 nan 0.000 0.508 147 I N 1.397 122.020 120.570 0.088 0.000 2.321 147 I HA 0.031 4.201 4.170 -0.001 0.000 0.291 147 I C 0.750 176.912 176.117 0.075 0.000 0.998 147 I CA -0.703 60.634 61.300 0.063 0.000 1.227 147 I CB 1.451 39.495 38.000 0.072 0.000 1.368 147 I HN -0.215 nan 8.210 nan 0.000 0.466 148 D N 5.921 126.368 120.400 0.079 0.000 2.525 148 D HA -0.076 4.564 4.640 -0.001 0.000 0.235 148 D C 1.183 177.535 176.300 0.086 0.000 1.137 148 D CA 0.349 54.411 54.000 0.104 0.000 0.868 148 D CB 1.131 42.017 40.800 0.143 0.000 1.180 148 D HN 0.610 nan 8.370 nan 0.000 0.465 149 I N 3.473 124.059 120.570 0.027 0.000 2.335 149 I HA -0.295 3.875 4.170 -0.001 0.000 0.251 149 I C 1.391 177.388 176.117 -0.200 0.000 1.129 149 I CA 1.188 62.413 61.300 -0.124 0.000 1.402 149 I CB -0.021 37.825 38.000 -0.255 0.000 1.069 149 I HN 0.376 nan 8.210 nan 0.000 0.424 150 F N 0.602 120.575 119.950 0.039 0.000 2.558 150 F HA -0.105 4.422 4.527 -0.001 0.000 0.298 150 F C 1.740 177.539 175.800 -0.002 0.000 1.119 150 F CA 0.652 58.663 58.000 0.018 0.000 1.451 150 F CB -0.271 38.748 39.000 0.031 0.000 1.091 150 F HN 0.125 nan 8.300 nan 0.000 0.563 151 D N -0.579 119.914 120.400 0.155 0.000 2.339 151 D HA 0.045 4.685 4.640 -0.001 0.000 0.217 151 D C 2.014 178.358 176.300 0.073 0.000 1.050 151 D CA 0.269 54.330 54.000 0.101 0.000 0.856 151 D CB -0.127 40.730 40.800 0.096 0.000 0.922 151 D HN 0.235 nan 8.370 nan 0.000 0.518 152 R N 0.543 121.079 120.500 0.060 0.000 2.115 152 R HA -0.054 4.286 4.340 -0.001 0.000 0.226 152 R C 2.011 178.378 176.300 0.113 0.000 1.100 152 R CA 0.797 56.946 56.100 0.081 0.000 0.980 152 R CB 0.086 30.425 30.300 0.064 0.000 0.875 152 R HN 0.232 nan 8.270 nan 0.000 0.445 153 E N 0.762 121.004 120.200 0.070 0.000 2.047 153 E HA -0.164 4.185 4.350 -0.001 0.000 0.191 153 E C 1.926 178.623 176.600 0.161 0.000 0.987 153 E CA 1.178 57.642 56.400 0.106 0.000 0.799 153 E CB -0.028 29.674 29.700 0.003 0.000 0.752 153 E HN 0.336 nan 8.360 nan 0.000 0.449 154 A N 1.210 124.080 122.820 0.083 0.000 1.933 154 A HA -0.144 4.175 4.320 -0.001 0.000 0.218 154 A C 2.142 179.769 177.584 0.072 0.000 1.175 154 A CA 1.090 53.170 52.037 0.071 0.000 0.628 154 A CB -0.397 18.630 19.000 0.046 0.000 0.814 154 A HN 0.119 nan 8.150 nan 0.000 0.444 155 R N -1.588 118.963 120.500 0.084 0.000 2.115 155 R HA -0.075 4.265 4.340 -0.001 0.000 0.230 155 R C 1.860 178.192 176.300 0.054 0.000 1.111 155 R CA 1.229 57.364 56.100 0.058 0.000 0.976 155 R CB -1.074 29.265 30.300 0.065 0.000 0.870 155 R HN 0.641 nan 8.270 nan 0.000 0.445 156 F N 1.543 121.481 119.950 -0.020 0.000 2.134 156 F HA -0.155 4.372 4.527 -0.001 0.000 0.299 156 F C 2.142 177.862 175.800 -0.134 0.000 1.097 156 F CA 1.249 59.215 58.000 -0.056 0.000 1.264 156 F CB -0.192 38.788 39.000 -0.034 0.000 1.001 156 F HN -0.142 nan 8.300 nan 0.000 0.479 157 I N 0.722 121.289 120.570 -0.004 0.000 2.127 157 I HA -0.335 3.835 4.170 -0.001 0.000 0.241 157 I C 2.494 178.423 176.117 -0.313 0.000 1.075 157 I CA 2.081 63.230 61.300 -0.252 0.000 1.334 157 I CB -0.798 37.049 38.000 -0.255 0.000 1.040 157 I HN 0.295 nan 8.210 nan 0.000 0.405 158 E N 0.946 121.037 120.200 -0.183 0.000 2.072 158 E HA -0.202 4.148 4.350 -0.001 0.000 0.191 158 E C 2.072 178.574 176.600 -0.164 0.000 0.985 158 E CA 1.719 58.038 56.400 -0.136 0.000 0.801 158 E CB -0.355 29.303 29.700 -0.070 0.000 0.750 158 E HN 0.514 nan 8.360 nan 0.000 0.452 159 S N -0.388 115.189 115.700 -0.204 0.000 2.492 159 S HA 0.106 4.575 4.470 -0.001 0.000 0.218 159 S C 1.707 176.124 174.600 -0.306 0.000 1.016 159 S CA 0.356 58.436 58.200 -0.199 0.000 0.916 159 S CB 0.675 63.793 63.200 -0.138 0.000 0.791 159 S HN 0.192 nan 8.310 nan 0.000 0.513 160 V N 0.319 119.904 119.914 -0.548 0.000 3.102 160 V HA 0.280 4.399 4.120 -0.001 0.000 0.225 160 V C 2.137 177.869 176.094 -0.604 0.000 1.301 160 V CA 0.722 62.603 62.300 -0.700 0.000 1.308 160 V CB -0.402 30.650 31.823 -1.285 0.000 1.129 160 V HN 0.390 nan 8.190 nan 0.000 0.502 161 M N 1.359 120.518 119.600 -0.736 0.000 2.065 161 M HA -0.167 4.312 4.480 -0.001 0.000 0.259 161 M C 1.999 178.199 176.300 -0.165 0.000 1.069 161 M CA 2.508 57.587 55.300 -0.368 0.000 1.110 161 M CB -0.438 31.949 32.600 -0.354 0.000 1.328 161 M HN 0.381 nan 8.290 nan 0.000 0.405 162 E N -0.490 119.612 120.200 -0.163 0.000 2.072 162 E HA -0.082 4.268 4.350 -0.001 0.000 0.191 162 E C -0.782 175.808 176.600 -0.017 0.000 0.985 162 E CA 1.580 57.988 56.400 0.013 0.000 0.801 162 E CB -1.479 28.238 29.700 0.027 0.000 0.750 162 E HN 0.344 nan 8.360 nan 0.000 0.452 163 P HA -0.150 nan 4.420 nan 0.000 0.215 163 P C 1.550 178.814 177.300 -0.059 0.000 1.157 163 P CA 1.068 64.128 63.100 -0.067 0.000 0.868 163 P CB -0.151 31.490 31.700 -0.098 0.000 0.788 164 L N -0.021 121.152 121.223 -0.084 0.000 1.989 164 L HA -0.150 4.189 4.340 -0.001 0.000 0.211 164 L C 2.298 179.152 176.870 -0.026 0.000 1.071 164 L CA 1.964 56.767 54.840 -0.061 0.000 0.749 164 L CB -1.024 40.988 42.059 -0.078 0.000 0.890 164 L HN -0.204 nan 8.230 nan 0.000 0.431 165 R N -1.088 119.410 120.500 -0.003 0.000 2.115 165 R HA -0.102 4.238 4.340 -0.001 0.000 0.230 165 R C 2.201 178.511 176.300 0.016 0.000 1.111 165 R CA 1.089 57.204 56.100 0.024 0.000 0.976 165 R CB -0.299 30.046 30.300 0.074 0.000 0.870 165 R HN 0.514 nan 8.270 nan 0.000 0.445 166 Q N 0.116 119.924 119.800 0.012 0.000 2.224 166 Q HA -0.124 4.216 4.340 -0.001 0.000 0.203 166 Q C 1.913 177.909 176.000 -0.006 0.000 0.970 166 Q CA 1.150 56.956 55.803 0.005 0.000 0.865 166 Q CB -0.059 28.682 28.738 0.005 0.000 0.922 166 Q HN 0.313 nan 8.270 nan 0.000 0.445 167 R N -0.083 120.409 120.500 -0.013 0.000 2.100 167 R HA 0.094 4.434 4.340 -0.001 0.000 0.220 167 R C 0.321 176.611 176.300 -0.017 0.000 1.091 167 R CA 0.366 56.456 56.100 -0.017 0.000 0.986 167 R CB 0.364 30.650 30.300 -0.023 0.000 0.888 167 R HN 0.107 nan 8.270 nan 0.000 0.444 168 L N 1.815 123.028 121.223 -0.017 0.000 2.506 168 L HA 0.233 4.572 4.340 -0.001 0.000 0.247 168 L C 0.972 177.833 176.870 -0.015 0.000 1.141 168 L CA -0.406 54.423 54.840 -0.020 0.000 0.973 168 L CB 1.673 43.717 42.059 -0.026 0.000 1.319 168 L HN 0.169 nan 8.230 nan 0.000 0.455 169 T N -2.926 111.620 114.554 -0.013 0.000 3.072 169 T HA -0.061 4.288 4.350 -0.001 0.000 0.266 169 T C 1.468 176.160 174.700 -0.014 0.000 1.127 169 T CA 0.942 63.037 62.100 -0.009 0.000 1.107 169 T CB 0.251 69.114 68.868 -0.008 0.000 0.910 169 T HN 0.482 nan 8.240 nan 0.000 0.513 170 A N 0.206 123.012 122.820 -0.023 0.000 2.267 170 A HA 0.550 4.870 4.320 -0.001 0.000 0.213 170 A C 0.750 178.308 177.584 -0.045 0.000 1.192 170 A CA -0.465 51.552 52.037 -0.034 0.000 0.851 170 A CB -0.241 18.737 19.000 -0.037 0.000 0.881 170 A HN 0.486 nan 8.150 nan 0.000 0.494 171 L N 1.017 122.218 121.223 -0.036 0.000 2.410 171 L HA 0.234 4.574 4.340 -0.001 0.000 0.273 171 L C -0.041 176.815 176.870 -0.024 0.000 1.152 171 L CA 0.270 55.085 54.840 -0.043 0.000 0.855 171 L CB 0.396 42.434 42.059 -0.035 0.000 1.129 171 L HN 0.139 nan 8.230 nan 0.000 0.463 172 K N 4.317 124.688 120.400 -0.049 0.000 2.258 172 K HA 0.517 4.837 4.320 -0.001 0.000 0.284 172 K C -1.189 175.466 176.600 0.092 0.000 1.051 172 K CA -0.553 55.733 56.287 -0.000 0.000 0.923 172 K CB 1.383 33.759 32.500 -0.208 0.000 1.046 172 K HN 0.414 nan 8.250 nan 0.000 0.474 173 V N 3.622 123.661 119.914 0.209 0.000 2.487 173 V HA 0.244 4.364 4.120 -0.001 0.000 0.298 173 V C -0.444 175.711 176.094 0.103 0.000 1.028 173 V CA -1.030 61.343 62.300 0.122 0.000 0.860 173 V CB 1.929 33.793 31.823 0.068 0.000 0.991 173 V HN 0.434 nan 8.190 nan 0.000 0.427 174 V N 4.994 124.936 119.914 0.046 0.000 2.350 174 V HA 0.350 4.469 4.120 -0.001 0.000 0.276 174 V C -0.185 175.928 176.094 0.031 0.000 1.028 174 V CA -0.352 61.924 62.300 -0.041 0.000 0.860 174 V CB 1.309 33.141 31.823 0.016 0.000 0.990 174 V HN 0.783 nan 8.190 nan 0.000 0.453 175 F N 4.905 124.781 119.950 -0.122 0.000 2.439 175 F HA 0.256 4.783 4.527 -0.001 0.000 0.356 175 F C 1.037 176.731 175.800 -0.177 0.000 1.161 175 F CA -0.661 57.276 58.000 -0.105 0.000 1.151 175 F CB 0.326 39.306 39.000 -0.033 0.000 1.222 175 F HN 0.550 nan 8.300 nan 0.000 0.558 176 E N 4.090 124.339 120.200 0.081 0.000 2.390 176 E HA -0.042 4.307 4.350 -0.001 0.000 0.261 176 E C 0.134 176.551 176.600 -0.305 0.000 1.076 176 E CA -0.171 56.115 56.400 -0.190 0.000 0.905 176 E CB 0.217 29.715 29.700 -0.335 0.000 0.984 176 E HN 0.700 nan 8.360 nan 0.000 0.427 177 H N -1.090 117.927 119.070 -0.089 0.000 2.133 177 H HA -0.216 4.339 4.556 -0.001 0.000 0.319 177 H C 0.077 175.196 175.328 -0.349 0.000 0.911 177 H CA 0.395 56.317 56.048 -0.211 0.000 1.058 177 H CB -2.523 27.093 29.762 -0.244 0.000 1.594 177 H HN 0.442 nan 8.280 nan 0.000 0.331 178 I N -1.481 118.951 120.570 -0.230 0.000 2.779 178 I HA 0.392 4.562 4.170 -0.001 0.000 0.285 178 I C 1.034 176.920 176.117 -0.384 0.000 1.134 178 I CA 0.187 61.228 61.300 -0.433 0.000 1.398 178 I CB 1.475 39.108 38.000 -0.611 0.000 1.404 178 I HN 0.551 nan 8.210 nan 0.000 0.587 179 T N -0.399 113.923 114.554 -0.386 0.000 3.130 179 T HA 0.215 4.565 4.350 -0.001 0.000 0.288 179 T C 0.416 175.012 174.700 -0.174 0.000 0.936 179 T CA 0.357 62.260 62.100 -0.328 0.000 0.897 179 T CB -0.370 68.229 68.868 -0.448 0.000 1.178 179 T HN 0.935 nan 8.240 nan 0.000 0.543 180 T N -1.222 113.217 114.554 -0.191 0.000 2.906 180 T HA 0.520 4.870 4.350 -0.001 0.000 0.295 180 T C 0.713 175.440 174.700 0.045 0.000 1.061 180 T CA -0.844 61.165 62.100 -0.151 0.000 1.000 180 T CB 2.816 71.515 68.868 -0.283 0.000 1.103 180 T HN -0.004 nan 8.240 nan 0.000 0.486 181 K N 0.955 121.553 120.400 0.330 0.000 2.074 181 K HA -0.228 4.091 4.320 -0.001 0.000 0.209 181 K C 1.153 177.807 176.600 0.089 0.000 1.048 181 K CA 2.459 58.846 56.287 0.167 0.000 0.926 181 K CB -0.476 32.111 32.500 0.145 0.000 0.713 181 K HN 0.740 nan 8.250 nan 0.000 0.444 182 D N 0.065 120.530 120.400 0.109 0.000 2.116 182 D HA -0.213 4.426 4.640 -0.001 0.000 0.193 182 D C 1.791 178.129 176.300 0.064 0.000 0.998 182 D CA 1.872 55.917 54.000 0.075 0.000 0.836 182 D CB -0.122 40.715 40.800 0.063 0.000 0.951 182 D HN 0.389 nan 8.370 nan 0.000 0.449 183 A N 0.586 123.389 122.820 -0.028 0.000 1.929 183 A HA 0.160 4.479 4.320 -0.001 0.000 0.216 183 A C 2.236 179.762 177.584 -0.096 0.000 1.176 183 A CA 1.581 53.547 52.037 -0.118 0.000 0.628 183 A CB -0.854 17.798 19.000 -0.581 0.000 0.816 183 A HN 0.227 nan 8.150 nan 0.000 0.444 184 A N 0.534 123.285 122.820 -0.115 0.000 1.865 184 A HA -0.235 4.084 4.320 -0.001 0.000 0.217 184 A C 1.774 179.283 177.584 -0.126 0.000 1.191 184 A CA 2.049 54.009 52.037 -0.129 0.000 0.623 184 A CB -0.717 18.223 19.000 -0.100 0.000 0.826 184 A HN 0.447 nan 8.150 nan 0.000 0.444 185 D N -1.805 118.563 120.400 -0.053 0.000 2.117 185 D HA -0.161 4.479 4.640 -0.001 0.000 0.197 185 D C 1.702 177.994 176.300 -0.012 0.000 0.987 185 D CA 1.595 55.567 54.000 -0.046 0.000 0.829 185 D CB -0.521 40.285 40.800 0.009 0.000 0.961 185 D HN 0.595 nan 8.370 nan 0.000 0.460 186 Y N 1.474 121.750 120.300 -0.041 0.000 2.128 186 Y HA -0.231 4.318 4.550 -0.001 0.000 0.284 186 Y C 2.233 178.135 175.900 0.003 0.000 1.154 186 Y CA 1.209 59.319 58.100 0.017 0.000 1.149 186 Y CB -0.336 38.189 38.460 0.109 0.000 0.976 186 Y HN -0.193 nan 8.280 nan 0.000 0.505 187 V N 0.760 120.671 119.914 -0.005 0.000 2.358 187 V HA -0.256 3.864 4.120 -0.001 0.000 0.246 187 V C 2.525 178.466 176.094 -0.254 0.000 1.047 187 V CA 2.128 64.380 62.300 -0.081 0.000 1.035 187 V CB -0.710 31.095 31.823 -0.029 0.000 0.658 187 V HN 0.332 nan 8.190 nan 0.000 0.452 188 R N 0.232 120.447 120.500 -0.475 0.000 2.105 188 R HA -0.190 4.149 4.340 -0.001 0.000 0.239 188 R C 1.408 177.525 176.300 -0.305 0.000 1.135 188 R CA 1.977 57.630 56.100 -0.746 0.000 0.967 188 R CB -0.190 29.776 30.300 -0.557 0.000 0.861 188 R HN 0.471 nan 8.270 nan 0.000 0.442 189 D N -0.389 119.891 120.400 -0.200 0.000 2.328 189 D HA 0.107 4.746 4.640 -0.001 0.000 0.221 189 D C 0.460 176.683 176.300 -0.129 0.000 1.072 189 D CA 0.344 54.270 54.000 -0.122 0.000 0.850 189 D CB 0.452 41.190 40.800 -0.102 0.000 0.922 189 D HN 0.331 nan 8.370 nan 0.000 0.516 190 G N 0.571 109.283 108.800 -0.146 0.000 2.563 190 G HA2 0.275 4.235 3.960 -0.001 0.000 0.283 190 G HA3 0.275 4.235 3.960 -0.001 0.000 0.283 190 G C 0.494 175.386 174.900 -0.014 0.000 1.309 190 G CA -0.494 44.518 45.100 -0.147 0.000 1.022 190 G HN 0.184 nan 8.290 nan 0.000 0.501 191 N N -1.881 116.815 118.700 -0.006 0.000 2.538 191 N HA 0.111 4.850 4.740 -0.001 0.000 0.292 191 N C 1.050 176.608 175.510 0.079 0.000 1.262 191 N CA -0.193 52.877 53.050 0.033 0.000 0.976 191 N CB 0.453 38.949 38.487 0.014 0.000 1.161 191 N HN 0.668 nan 8.380 nan 0.000 0.598 192 E N -1.111 119.132 120.200 0.072 0.000 2.515 192 E HA -0.094 4.255 4.350 -0.001 0.000 0.201 192 E C 0.503 177.217 176.600 0.190 0.000 1.071 192 E CA 0.575 57.039 56.400 0.106 0.000 0.880 192 E CB -0.181 29.544 29.700 0.043 0.000 0.828 192 E HN 0.478 nan 8.360 nan 0.000 0.540 193 R N 0.290 120.887 120.500 0.162 0.000 2.427 193 R HA 0.281 4.620 4.340 -0.001 0.000 0.262 193 R C -0.473 176.032 176.300 0.342 0.000 0.943 193 R CA -0.222 55.995 56.100 0.197 0.000 1.081 193 R CB 0.431 30.766 30.300 0.059 0.000 1.166 193 R HN 0.092 nan 8.270 nan 0.000 0.534 194 L N 0.073 121.459 121.223 0.271 0.000 2.381 194 L HA 0.719 5.059 4.340 -0.001 0.000 0.274 194 L C -1.197 175.615 176.870 -0.097 0.000 0.988 194 L CA -0.501 54.407 54.840 0.113 0.000 0.824 194 L CB 1.754 43.852 42.059 0.065 0.000 1.263 194 L HN 0.002 nan 8.230 nan 0.000 0.410 195 A N 3.545 126.120 122.820 -0.408 0.000 2.524 195 A HA 1.058 5.378 4.320 -0.001 0.000 0.286 195 A C -1.431 175.925 177.584 -0.380 0.000 1.203 195 A CA -0.125 51.566 52.037 -0.577 0.000 0.736 195 A CB 1.615 19.835 19.000 -1.301 0.000 1.322 195 A HN 1.291 nan 8.150 nan 0.000 0.424 196 A N -0.493 122.023 122.820 -0.505 0.000 2.572 196 A HA 0.851 5.170 4.320 -0.001 0.000 0.295 196 A C -0.252 176.941 177.584 -0.651 0.000 1.072 196 A CA 0.155 51.952 52.037 -0.400 0.000 0.691 196 A CB 1.067 19.942 19.000 -0.209 0.000 1.291 196 A HN 1.997 nan 8.150 nan 0.000 0.404 197 T N -0.865 113.465 114.554 -0.374 0.000 2.925 197 T HA 0.810 5.159 4.350 -0.001 0.000 0.285 197 T C -0.404 174.277 174.700 -0.032 0.000 1.021 197 T CA -0.515 61.455 62.100 -0.218 0.000 1.042 197 T CB 0.845 69.703 68.868 -0.017 0.000 1.037 197 T HN 0.558 nan 8.240 nan 0.000 0.481 198 I N 2.190 122.847 120.570 0.144 0.000 2.569 198 I HA 0.340 4.510 4.170 -0.001 0.000 0.290 198 I C 0.740 177.113 176.117 0.428 0.000 1.088 198 I CA -1.068 60.379 61.300 0.244 0.000 1.047 198 I CB 2.578 40.742 38.000 0.273 0.000 1.237 198 I HN 0.954 nan 8.210 nan 0.000 0.421 199 T N 2.172 116.927 114.554 0.336 0.000 2.828 199 T HA 0.277 4.626 4.350 -0.001 0.000 0.290 199 T C -1.648 173.148 174.700 0.160 0.000 1.019 199 T CA -1.323 60.946 62.100 0.282 0.000 1.031 199 T CB 1.163 70.135 68.868 0.173 0.000 1.001 199 T HN 0.392 nan 8.240 nan 0.000 0.531 200 P HA -0.166 nan 4.420 nan 0.000 0.216 200 P C 1.790 178.949 177.300 -0.237 0.000 1.153 200 P CA 1.204 64.019 63.100 -0.475 0.000 0.844 200 P CB -0.039 31.263 31.700 -0.664 0.000 0.787 201 Q N 0.403 120.021 119.800 -0.305 0.000 2.124 201 Q HA -0.208 4.132 4.340 -0.001 0.000 0.202 201 Q C 1.635 177.564 176.000 -0.118 0.000 0.977 201 Q CA 1.799 57.521 55.803 -0.135 0.000 0.850 201 Q CB -1.677 26.934 28.738 -0.212 0.000 0.901 201 Q HN 0.405 nan 8.270 nan 0.000 0.429 202 H N 0.245 119.324 119.070 0.016 0.000 2.529 202 H HA 0.170 4.726 4.556 -0.001 0.000 0.277 202 H C 1.893 177.236 175.328 0.026 0.000 0.999 202 H CA 0.860 56.934 56.048 0.044 0.000 1.256 202 H CB 0.232 30.006 29.762 0.021 0.000 1.402 202 H HN 0.128 nan 8.280 nan 0.000 0.566 203 L N -0.809 120.455 121.223 0.069 0.000 2.202 203 L HA -0.006 4.334 4.340 -0.001 0.000 0.205 203 L C 1.866 178.673 176.870 -0.104 0.000 1.083 203 L CA 0.776 55.615 54.840 -0.003 0.000 0.790 203 L CB -0.069 41.995 42.059 0.008 0.000 0.942 203 L HN 0.310 nan 8.230 nan 0.000 0.452 204 M N -1.543 117.909 119.600 -0.247 0.000 2.388 204 M HA 0.093 4.573 4.480 -0.001 0.000 0.265 204 M C -0.042 175.845 176.300 -0.689 0.000 1.088 204 M CA 1.175 56.140 55.300 -0.558 0.000 1.134 204 M CB 0.375 32.401 32.600 -0.956 0.000 1.384 204 M HN -0.023 nan 8.290 nan 0.000 0.447 205 F N -0.477 119.426 119.950 -0.077 0.000 2.640 205 F HA 0.369 4.895 4.527 -0.000 0.000 0.324 205 F C -0.096 175.808 175.800 0.172 0.000 1.077 205 F CA -1.378 56.553 58.000 -0.116 0.000 0.965 205 F CB 1.347 40.262 39.000 -0.141 0.000 1.351 205 F HN 0.019 nan 8.300 nan 0.000 0.487 206 N N -1.106 117.996 118.700 0.670 0.000 3.038 206 N HA 0.353 5.093 4.740 -0.001 0.000 0.307 206 N C 0.209 175.921 175.510 0.337 0.000 1.441 206 N CA -1.081 52.206 53.050 0.395 0.000 0.772 206 N CB 0.889 39.539 38.487 0.272 0.000 1.651 206 N HN 0.569 nan 8.380 nan 0.000 0.593 207 R N -0.556 120.083 120.500 0.232 0.000 2.193 207 R HA -0.055 4.285 4.340 -0.001 0.000 0.229 207 R C 0.266 176.625 176.300 0.098 0.000 1.110 207 R CA 1.229 57.448 56.100 0.197 0.000 0.988 207 R CB -0.775 29.663 30.300 0.231 0.000 0.871 207 R HN 0.440 nan 8.270 nan 0.000 0.458 208 N N 1.285 119.992 118.700 0.012 0.000 2.149 208 N HA -0.150 4.589 4.740 -0.001 0.000 0.188 208 N C 1.321 176.750 175.510 -0.136 0.000 1.019 208 N CA 1.575 54.563 53.050 -0.103 0.000 0.857 208 N CB -0.442 37.922 38.487 -0.205 0.000 0.997 208 N HN 0.542 nan 8.380 nan 0.000 0.426 209 H N -0.827 118.242 119.070 -0.002 0.000 2.456 209 H HA 0.034 4.590 4.556 -0.001 0.000 0.296 209 H C 1.914 177.152 175.328 -0.151 0.000 1.079 209 H CA 1.091 57.067 56.048 -0.119 0.000 1.322 209 H CB 0.014 29.617 29.762 -0.264 0.000 1.388 209 H HN 0.214 nan 8.280 nan 0.000 0.538 210 M N -0.233 119.391 119.600 0.040 0.000 2.447 210 M HA 0.050 4.529 4.480 -0.001 0.000 0.264 210 M C 0.565 176.878 176.300 0.023 0.000 1.095 210 M CA 1.310 56.629 55.300 0.032 0.000 1.125 210 M CB 0.545 33.206 32.600 0.100 0.000 1.389 210 M HN 0.251 nan 8.290 nan 0.000 0.459 211 L N -1.086 120.147 121.223 0.016 0.000 2.948 211 L HA 0.283 4.622 4.340 -0.001 0.000 0.259 211 L C -0.059 176.802 176.870 -0.014 0.000 1.136 211 L CA -0.471 54.374 54.840 0.009 0.000 0.959 211 L CB 1.262 43.341 42.059 0.033 0.000 1.370 211 L HN -0.158 nan 8.230 nan 0.000 0.552 212 V N 1.300 121.194 119.914 -0.033 0.000 2.432 212 V HA 0.492 4.612 4.120 -0.001 0.000 0.271 212 V C 1.172 177.246 176.094 -0.033 0.000 1.046 212 V CA 0.637 62.913 62.300 -0.041 0.000 0.945 212 V CB 0.594 32.377 31.823 -0.065 0.000 0.992 212 V HN 0.540 nan 8.190 nan 0.000 0.471 213 G N 3.458 112.242 108.800 -0.026 0.000 2.175 213 G HA2 0.144 4.104 3.960 -0.001 0.000 0.244 213 G HA3 0.144 4.104 3.960 -0.001 0.000 0.244 213 G C 0.542 175.431 174.900 -0.018 0.000 0.982 213 G CA -0.200 44.888 45.100 -0.021 0.000 0.641 213 G HN 2.050 nan 8.290 nan 0.000 0.527 214 G N -2.493 106.295 108.800 -0.020 0.000 2.345 214 G HA2 0.489 4.448 3.960 -0.001 0.000 0.310 214 G HA3 0.489 4.448 3.960 -0.001 0.000 0.310 214 G C -0.932 173.955 174.900 -0.022 0.000 1.476 214 G CA 0.264 45.353 45.100 -0.019 0.000 0.978 214 G HN 1.616 nan 8.290 nan 0.000 0.656 215 V N 0.773 120.670 119.914 -0.027 0.000 2.407 215 V HA 0.735 4.854 4.120 -0.001 0.000 0.278 215 V C 0.266 176.337 176.094 -0.038 0.000 1.037 215 V CA -0.700 61.580 62.300 -0.033 0.000 0.900 215 V CB 0.875 32.668 31.823 -0.051 0.000 0.983 215 V HN 0.655 nan 8.190 nan 0.000 0.459 216 R N 7.995 128.479 120.500 -0.026 0.000 2.332 216 R HA 0.341 4.681 4.340 -0.001 0.000 0.306 216 R C -1.912 174.378 176.300 -0.018 0.000 1.117 216 R CA -1.659 54.431 56.100 -0.018 0.000 1.108 216 R CB 1.187 31.478 30.300 -0.015 0.000 1.126 216 R HN 0.602 nan 8.270 nan 0.000 0.548 217 P HA -0.159 nan 4.420 nan 0.000 0.225 217 P C 0.457 177.699 177.300 -0.097 0.000 1.148 217 P CA 1.132 64.150 63.100 -0.137 0.000 0.779 217 P CB 0.241 31.772 31.700 -0.281 0.000 0.780 218 H N -0.844 118.276 119.070 0.083 0.000 2.555 218 H HA 0.165 4.721 4.556 -0.001 0.000 0.269 218 H C 1.747 177.169 175.328 0.156 0.000 0.988 218 H CA 0.621 56.740 56.048 0.120 0.000 1.178 218 H CB -0.054 29.764 29.762 0.094 0.000 1.373 218 H HN 0.237 nan 8.280 nan 0.000 0.588 219 L N -0.113 121.225 121.223 0.192 0.000 2.640 219 L HA 0.040 4.379 4.340 -0.001 0.000 0.230 219 L C 0.173 177.132 176.870 0.147 0.000 1.123 219 L CA -0.224 54.711 54.840 0.158 0.000 0.900 219 L CB 0.140 42.229 42.059 0.049 0.000 1.146 219 L HN 0.090 nan 8.230 nan 0.000 0.484 220 Y N 2.187 122.500 120.300 0.022 0.000 2.436 220 Y HA 0.318 4.867 4.550 -0.001 0.000 0.343 220 Y C 0.178 176.087 175.900 0.014 0.000 1.008 220 Y CA -1.307 56.793 58.100 0.001 0.000 1.241 220 Y CB 0.276 38.715 38.460 -0.035 0.000 1.153 220 Y HN 0.203 nan 8.280 nan 0.000 0.521 221 C N 5.339 124.357 119.300 -0.470 0.000 3.318 221 C HA 0.768 5.228 4.460 -0.001 0.000 0.322 221 C C -1.390 173.353 174.990 -0.412 0.000 1.398 221 C CA -1.649 57.136 59.018 -0.389 0.000 1.339 221 C CB 0.881 28.537 27.740 -0.139 0.000 1.668 221 C HN 0.810 nan 8.230 nan 0.000 0.462 222 L N 1.339 122.405 121.223 -0.262 0.000 2.334 222 L HA 0.606 4.946 4.340 -0.001 0.000 0.276 222 L C -2.356 174.333 176.870 -0.301 0.000 1.014 222 L CA -1.772 52.958 54.840 -0.183 0.000 0.815 222 L CB 1.926 43.962 42.059 -0.038 0.000 1.268 222 L HN 0.467 nan 8.230 nan 0.000 0.428 223 P HA 0.082 nan 4.420 nan 0.000 0.269 223 P C -0.142 177.093 177.300 -0.108 0.000 1.209 223 P CA -0.215 62.724 63.100 -0.268 0.000 0.776 223 P CB 0.645 32.132 31.700 -0.356 0.000 0.876 224 I N 2.740 123.234 120.570 -0.128 0.000 2.880 224 I HA -0.102 4.068 4.170 -0.001 0.000 0.296 224 I C 0.274 176.466 176.117 0.124 0.000 1.220 224 I CA 0.104 61.356 61.300 -0.080 0.000 1.435 224 I CB 0.212 38.041 38.000 -0.285 0.000 1.339 224 I HN 0.183 nan 8.210 nan 0.000 0.583 225 L N 8.033 129.377 121.223 0.203 0.000 2.559 225 L HA -0.015 4.324 4.340 -0.001 0.000 0.282 225 L C 0.399 177.495 176.870 0.376 0.000 1.232 225 L CA 0.478 55.491 54.840 0.288 0.000 0.885 225 L CB -0.193 41.999 42.059 0.221 0.000 1.131 225 L HN 0.581 nan 8.230 nan 0.000 0.498 226 K N 3.154 123.758 120.400 0.340 0.000 2.393 226 K HA 0.420 4.740 4.320 -0.001 0.000 0.241 226 K C -0.276 176.491 176.600 0.278 0.000 1.055 226 K CA -0.983 55.509 56.287 0.342 0.000 0.951 226 K CB 0.691 33.297 32.500 0.177 0.000 1.285 226 K HN 0.462 nan 8.250 nan 0.000 0.500 227 R N 1.323 121.982 120.500 0.264 0.000 2.784 227 R HA -0.039 4.300 4.340 -0.001 0.000 0.266 227 R C 1.102 177.491 176.300 0.148 0.000 1.044 227 R CA 0.232 56.424 56.100 0.153 0.000 1.151 227 R CB 0.259 30.615 30.300 0.093 0.000 1.037 227 R HN 0.683 nan 8.270 nan 0.000 0.478 228 N N 3.234 121.975 118.700 0.070 0.000 2.137 228 N HA -0.206 4.533 4.740 -0.001 0.000 0.190 228 N C 1.763 177.282 175.510 0.014 0.000 1.017 228 N CA 1.888 54.975 53.050 0.062 0.000 0.859 228 N CB -0.252 38.256 38.487 0.035 0.000 1.002 228 N HN 0.741 nan 8.380 nan 0.000 0.428 229 I N -1.710 118.814 120.570 -0.077 0.000 2.454 229 I HA -0.201 3.968 4.170 -0.001 0.000 0.254 229 I C 1.761 177.769 176.117 -0.182 0.000 1.156 229 I CA 1.287 62.490 61.300 -0.163 0.000 1.433 229 I CB -0.574 37.267 38.000 -0.264 0.000 1.082 229 I HN 0.112 nan 8.210 nan 0.000 0.432 230 H N 0.919 120.004 119.070 0.025 0.000 2.372 230 H HA -0.080 4.476 4.556 -0.001 0.000 0.301 230 H C 2.157 177.501 175.328 0.027 0.000 1.065 230 H CA 1.671 57.733 56.048 0.022 0.000 1.364 230 H CB -0.361 29.425 29.762 0.041 0.000 1.406 230 H HN 0.537 nan 8.280 nan 0.000 0.521 231 Q N 0.775 120.681 119.800 0.178 0.000 2.112 231 Q HA -0.194 4.145 4.340 -0.001 0.000 0.206 231 Q C 1.918 177.952 176.000 0.056 0.000 0.987 231 Q CA 1.438 57.316 55.803 0.125 0.000 0.858 231 Q CB 0.269 29.094 28.738 0.144 0.000 0.905 231 Q HN 0.355 nan 8.270 nan 0.000 0.420 232 Q N -0.240 119.580 119.800 0.032 0.000 2.079 232 Q HA -0.089 4.250 4.340 -0.001 0.000 0.200 232 Q C 2.020 178.008 176.000 -0.021 0.000 0.974 232 Q CA 1.401 57.201 55.803 -0.004 0.000 0.840 232 Q CB -0.534 28.195 28.738 -0.015 0.000 0.898 232 Q HN 0.493 nan 8.270 nan 0.000 0.430 233 A N 0.973 123.784 122.820 -0.015 0.000 1.908 233 A HA -0.157 4.163 4.320 -0.001 0.000 0.218 233 A C 2.264 179.827 177.584 -0.036 0.000 1.181 233 A CA 1.244 53.266 52.037 -0.025 0.000 0.627 233 A CB -0.743 18.255 19.000 -0.004 0.000 0.818 233 A HN 0.324 nan 8.150 nan 0.000 0.445 234 L N -1.369 119.844 121.223 -0.016 0.000 2.056 234 L HA -0.171 4.169 4.340 -0.001 0.000 0.207 234 L C 2.868 179.699 176.870 -0.066 0.000 1.078 234 L CA 1.474 56.296 54.840 -0.030 0.000 0.749 234 L CB -0.495 41.569 42.059 0.009 0.000 0.901 234 L HN 0.339 nan 8.230 nan 0.000 0.433 235 R N -0.263 120.194 120.500 -0.072 0.000 2.081 235 R HA -0.131 4.208 4.340 -0.001 0.000 0.235 235 R C 2.275 178.485 176.300 -0.150 0.000 1.131 235 R CA 1.027 57.047 56.100 -0.133 0.000 0.960 235 R CB -0.201 30.038 30.300 -0.102 0.000 0.856 235 R HN 0.312 nan 8.270 nan 0.000 0.436 236 E N 0.854 120.995 120.200 -0.098 0.000 2.077 236 E HA -0.192 4.158 4.350 -0.001 0.000 0.193 236 E C 2.008 178.554 176.600 -0.091 0.000 0.989 236 E CA 0.824 57.172 56.400 -0.086 0.000 0.800 236 E CB -0.258 29.405 29.700 -0.062 0.000 0.746 236 E HN 0.146 nan 8.360 nan 0.000 0.452 237 L N 1.192 122.359 121.223 -0.093 0.000 1.989 237 L HA -0.180 4.160 4.340 -0.001 0.000 0.211 237 L C 2.577 179.427 176.870 -0.033 0.000 1.071 237 L CA 1.829 56.619 54.840 -0.084 0.000 0.749 237 L CB -0.812 41.186 42.059 -0.103 0.000 0.890 237 L HN 0.099 nan 8.230 nan 0.000 0.431 238 V N -2.218 117.639 119.914 -0.095 0.000 2.427 238 V HA -0.121 3.999 4.120 -0.001 0.000 0.248 238 V C 2.441 178.427 176.094 -0.181 0.000 1.051 238 V CA 1.521 63.740 62.300 -0.135 0.000 1.048 238 V CB -1.857 29.706 31.823 -0.433 0.000 0.666 238 V HN 0.448 nan 8.190 nan 0.000 0.456 239 A N 1.436 124.101 122.820 -0.259 0.000 2.067 239 A HA -0.080 4.240 4.320 -0.001 0.000 0.219 239 A C 2.514 180.100 177.584 0.005 0.000 1.158 239 A CA 1.909 53.863 52.037 -0.138 0.000 0.661 239 A CB -0.876 18.037 19.000 -0.145 0.000 0.801 239 A HN 0.985 nan 8.150 nan 0.000 0.452 240 S N -1.637 114.037 115.700 -0.044 0.000 2.447 240 S HA 0.260 4.730 4.470 -0.001 0.000 0.233 240 S C 1.620 176.084 174.600 -0.226 0.000 1.006 240 S CA 1.336 59.506 58.200 -0.051 0.000 0.957 240 S CB -0.497 62.697 63.200 -0.010 0.000 0.773 240 S HN 1.894 nan 8.310 nan 0.000 0.507 241 G N 0.360 108.938 108.800 -0.369 0.000 2.175 241 G HA2 -0.285 3.675 3.960 -0.001 0.000 0.244 241 G HA3 -0.285 3.675 3.960 -0.001 0.000 0.244 241 G C -0.051 174.774 174.900 -0.126 0.000 0.982 241 G CA -0.058 44.648 45.100 -0.657 0.000 0.641 241 G HN 0.695 nan 8.290 nan 0.000 0.527 242 F N 2.787 122.669 119.950 -0.114 0.000 2.604 242 F HA 0.256 4.782 4.527 -0.000 0.000 0.393 242 F C 1.294 177.108 175.800 0.023 0.000 1.043 242 F CA 0.530 58.509 58.000 -0.036 0.000 1.227 242 F CB 0.612 39.594 39.000 -0.030 0.000 1.016 242 F HN 0.227 nan 8.300 nan 0.000 0.556 243 N N 4.832 123.154 118.700 -0.629 0.000 2.270 243 N HA 0.027 4.767 4.740 -0.001 0.000 0.198 243 N C 0.374 175.647 175.510 -0.396 0.000 1.117 243 N CA 0.257 53.099 53.050 -0.347 0.000 0.845 243 N CB -0.117 38.253 38.487 -0.195 0.000 0.980 243 N HN 0.711 nan 8.380 nan 0.000 0.486 244 R N 0.536 120.521 120.500 -0.859 0.000 2.633 244 R HA 0.223 4.563 4.340 -0.001 0.000 0.348 244 R C -0.396 175.809 176.300 -0.158 0.000 1.100 244 R CA -0.221 55.641 56.100 -0.397 0.000 1.068 244 R CB 0.740 30.812 30.300 -0.380 0.000 1.351 244 R HN 0.171 nan 8.270 nan 0.000 0.575 245 V N -1.403 118.503 119.914 -0.013 0.000 2.628 245 V HA 0.800 4.920 4.120 -0.001 0.000 0.306 245 V C -0.587 175.491 176.094 -0.027 0.000 1.045 245 V CA -1.041 61.226 62.300 -0.056 0.000 0.905 245 V CB 1.193 33.174 31.823 0.262 0.000 0.997 245 V HN 0.155 nan 8.190 nan 0.000 0.436 246 F N 1.500 121.338 119.950 -0.187 0.000 2.745 246 F HA 0.688 5.214 4.527 -0.000 0.000 0.316 246 F C -0.917 174.342 175.800 -0.902 0.000 1.155 246 F CA -1.585 55.996 58.000 -0.698 0.000 0.937 246 F CB 1.639 40.367 39.000 -0.453 0.000 1.361 246 F HN 0.682 nan 8.300 nan 0.000 0.472 247 L N 1.767 122.423 121.223 -0.944 0.000 2.477 247 L HA 0.609 4.948 4.340 -0.001 0.000 0.272 247 L C -0.065 176.869 176.870 0.106 0.000 1.157 247 L CA 0.324 54.814 54.840 -0.583 0.000 0.889 247 L CB 0.153 41.941 42.059 -0.451 0.000 1.158 247 L HN 0.985 nan 8.230 nan 0.000 0.473 248 G N 1.856 110.771 108.800 0.191 0.000 2.704 248 G HA2 0.289 4.248 3.960 -0.001 0.000 0.280 248 G HA3 0.289 4.248 3.960 -0.001 0.000 0.280 248 G C 0.536 175.582 174.900 0.243 0.000 1.499 248 G CA 0.251 45.505 45.100 0.256 0.000 1.146 248 G HN 0.718 nan 8.290 nan 0.000 0.558 249 T N -0.365 114.302 114.554 0.188 0.000 2.867 249 T HA -0.044 4.305 4.350 -0.001 0.000 0.268 249 T C 1.197 175.935 174.700 0.063 0.000 1.057 249 T CA 1.165 63.353 62.100 0.146 0.000 1.136 249 T CB -0.184 68.711 68.868 0.046 0.000 0.874 249 T HN 0.633 nan 8.240 nan 0.000 0.466 250 D N 1.100 121.536 120.400 0.060 0.000 2.737 250 D HA -0.172 4.468 4.640 -0.001 0.000 0.233 250 D C -0.180 176.245 176.300 0.208 0.000 1.155 250 D CA 0.658 54.722 54.000 0.107 0.000 0.667 250 D CB -1.753 38.998 40.800 -0.081 0.000 1.060 250 D HN 0.556 nan 8.370 nan 0.000 0.427 251 S N -0.322 115.481 115.700 0.171 0.000 2.596 251 S HA 0.404 4.874 4.470 -0.001 0.000 0.298 251 S C 0.162 174.952 174.600 0.318 0.000 1.255 251 S CA 0.452 58.757 58.200 0.175 0.000 1.083 251 S CB 0.243 63.517 63.200 0.122 0.000 0.837 251 S HN 0.639 nan 8.310 nan 0.000 0.499 252 A N 7.393 130.366 122.820 0.255 0.000 3.127 252 A HA 0.521 4.841 4.320 -0.001 0.000 0.319 252 A C -2.859 174.724 177.584 -0.002 0.000 1.104 252 A CA -1.287 50.820 52.037 0.117 0.000 0.802 252 A CB 0.866 19.893 19.000 0.045 0.000 1.193 252 A HN 0.625 nan 8.150 nan 0.000 0.479 253 P HA 0.350 nan 4.420 nan 0.000 0.276 253 P C -0.933 176.114 177.300 -0.421 0.000 1.230 253 P CA 0.478 63.477 63.100 -0.169 0.000 0.776 253 P CB 0.741 32.218 31.700 -0.372 0.000 0.888 254 H N 0.236 119.307 119.070 0.002 0.000 2.806 254 H HA 0.428 4.984 4.556 -0.001 0.000 0.367 254 H C -0.080 175.254 175.328 0.009 0.000 1.136 254 H CA -0.769 55.285 56.048 0.011 0.000 1.178 254 H CB 2.311 32.098 29.762 0.042 0.000 1.718 254 H HN 0.497 nan 8.280 nan 0.000 0.540 255 A N 1.902 124.797 122.820 0.125 0.000 2.507 255 A HA 0.001 4.320 4.320 -0.001 0.000 0.235 255 A C 1.797 179.452 177.584 0.117 0.000 1.070 255 A CA 0.134 52.224 52.037 0.089 0.000 0.768 255 A CB 0.222 19.273 19.000 0.086 0.000 1.011 255 A HN 0.943 nan 8.150 nan 0.000 0.502 256 R N 0.164 120.716 120.500 0.087 0.000 2.113 256 R HA -0.225 4.114 4.340 -0.001 0.000 0.244 256 R C 1.081 177.329 176.300 -0.088 0.000 1.142 256 R CA 2.516 58.630 56.100 0.023 0.000 0.953 256 R CB -0.358 29.878 30.300 -0.108 0.000 0.860 256 R HN 0.943 nan 8.270 nan 0.000 0.438 257 H N -0.853 118.257 119.070 0.067 0.000 2.539 257 H HA 0.183 4.738 4.556 -0.001 0.000 0.267 257 H C 1.568 176.905 175.328 0.015 0.000 0.982 257 H CA 0.152 56.221 56.048 0.034 0.000 1.146 257 H CB 0.431 30.208 29.762 0.026 0.000 1.382 257 H HN 0.113 nan 8.280 nan 0.000 0.577 258 R N 0.172 120.730 120.500 0.097 0.000 2.173 258 R HA 0.034 4.374 4.340 -0.001 0.000 0.208 258 R C 1.333 177.613 176.300 -0.033 0.000 1.035 258 R CA 0.455 56.577 56.100 0.036 0.000 1.004 258 R CB 0.300 30.636 30.300 0.060 0.000 0.917 258 R HN 0.212 nan 8.270 nan 0.000 0.462 259 K N 1.143 121.527 120.400 -0.028 0.000 2.044 259 K HA 0.000 4.320 4.320 -0.001 0.000 0.204 259 K C 0.460 176.949 176.600 -0.186 0.000 1.049 259 K CA 0.873 57.087 56.287 -0.122 0.000 0.945 259 K CB 0.128 32.533 32.500 -0.158 0.000 0.724 259 K HN 0.245 nan 8.250 nan 0.000 0.440 260 E N 2.060 122.170 120.200 -0.150 0.000 2.026 260 E HA 0.110 4.460 4.350 -0.001 0.000 0.253 260 E C -0.408 176.168 176.600 -0.040 0.000 1.056 260 E CA -0.366 55.957 56.400 -0.129 0.000 0.927 260 E CB 0.485 30.099 29.700 -0.143 0.000 1.172 260 E HN 0.162 nan 8.360 nan 0.000 0.445 261 S N -0.507 115.161 115.700 -0.054 0.000 2.752 261 S HA 0.205 4.675 4.470 -0.001 0.000 0.284 261 S C 0.897 175.466 174.600 -0.052 0.000 1.189 261 S CA -0.339 57.846 58.200 -0.024 0.000 0.835 261 S CB 1.033 64.226 63.200 -0.011 0.000 1.192 261 S HN 0.224 nan 8.310 nan 0.000 0.506 262 S N -1.033 114.643 115.700 -0.041 0.000 2.481 262 S HA 0.064 4.533 4.470 -0.001 0.000 0.231 262 S C 0.761 175.316 174.600 -0.074 0.000 0.996 262 S CA 0.566 58.735 58.200 -0.052 0.000 0.942 262 S CB -0.781 62.397 63.200 -0.036 0.000 0.768 262 S HN 1.187 nan 8.310 nan 0.000 0.520 263 C N 2.491 121.744 119.300 -0.078 0.000 3.123 263 C HA 0.710 5.170 4.460 -0.001 0.000 0.284 263 C C 0.715 175.639 174.990 -0.110 0.000 1.076 263 C CA -0.747 58.212 59.018 -0.098 0.000 1.416 263 C CB -0.474 27.225 27.740 -0.069 0.000 1.841 263 C HN 0.586 nan 8.230 nan 0.000 0.501 264 G N 3.415 112.118 108.800 -0.162 0.000 2.406 264 G HA2 0.415 4.375 3.960 -0.001 0.000 0.251 264 G HA3 0.415 4.375 3.960 -0.001 0.000 0.251 264 G C 0.317 175.164 174.900 -0.089 0.000 1.271 264 G CA -0.022 44.987 45.100 -0.151 0.000 0.859 264 G HN 0.928 nan 8.290 nan 0.000 0.540 265 C N 1.255 120.475 119.300 -0.134 0.000 2.676 265 C HA 0.516 4.975 4.460 -0.001 0.000 0.416 265 C C 1.305 176.250 174.990 -0.075 0.000 1.299 265 C CA -0.249 58.621 59.018 -0.247 0.000 2.048 265 C CB 0.002 27.258 27.740 -0.808 0.000 2.713 265 C HN 0.899 nan 8.230 nan 0.000 0.624 266 A N 2.328 125.120 122.820 -0.047 0.000 2.328 266 A HA 0.729 5.049 4.320 -0.001 0.000 0.284 266 A C 0.421 178.022 177.584 0.028 0.000 1.160 266 A CA 0.474 52.431 52.037 -0.134 0.000 0.818 266 A CB -0.094 18.694 19.000 -0.354 0.000 1.087 266 A HN 1.946 nan 8.150 nan 0.000 0.504 267 G N 0.039 108.878 108.800 0.065 0.000 2.306 267 G HA2 0.343 4.303 3.960 -0.001 0.000 0.340 267 G HA3 0.343 4.303 3.960 -0.001 0.000 0.340 267 G C -0.893 174.128 174.900 0.201 0.000 1.630 267 G CA -0.471 44.718 45.100 0.149 0.000 0.937 267 G HN 1.161 nan 8.290 nan 0.000 0.693 268 C N 1.495 120.872 119.300 0.129 0.000 2.319 268 C HA 0.621 5.081 4.460 -0.001 0.000 0.335 268 C C 0.313 175.413 174.990 0.182 0.000 1.274 268 C CA -0.585 58.524 59.018 0.152 0.000 1.806 268 C CB 0.497 28.222 27.740 -0.025 0.000 2.329 268 C HN 0.681 nan 8.230 nan 0.000 0.524 269 F N 5.402 125.406 119.950 0.089 0.000 2.515 269 F HA 0.285 4.811 4.527 -0.001 0.000 0.353 269 F C 0.935 176.765 175.800 0.050 0.000 1.213 269 F CA -0.842 57.182 58.000 0.040 0.000 1.194 269 F CB -0.086 38.923 39.000 0.016 0.000 1.488 269 F HN 0.724 nan 8.300 nan 0.000 0.619 270 N N 3.115 121.638 118.700 -0.295 0.000 2.184 270 N HA 0.137 4.877 4.740 -0.001 0.000 0.206 270 N C 1.343 176.662 175.510 -0.318 0.000 1.151 270 N CA 0.500 53.370 53.050 -0.300 0.000 0.878 270 N CB -0.284 37.902 38.487 -0.502 0.000 1.014 270 N HN 0.350 nan 8.380 nan 0.000 0.512 271 A N 1.699 124.224 122.820 -0.492 0.000 1.908 271 A HA -0.016 4.303 4.320 -0.001 0.000 0.218 271 A C -0.145 177.361 177.584 -0.130 0.000 1.181 271 A CA 1.331 53.226 52.037 -0.236 0.000 0.627 271 A CB -1.515 17.403 19.000 -0.136 0.000 0.818 271 A HN 0.309 nan 8.150 nan 0.000 0.445 272 P HA -0.084 nan 4.420 nan 0.000 0.220 272 P C 1.138 178.462 177.300 0.039 0.000 1.148 272 P CA 2.006 65.061 63.100 -0.075 0.000 0.803 272 P CB -0.082 31.452 31.700 -0.276 0.000 0.782 273 T N -6.069 108.501 114.554 0.027 0.000 3.043 273 T HA 0.490 4.840 4.350 -0.001 0.000 0.272 273 T C 1.599 176.386 174.700 0.144 0.000 0.990 273 T CA 0.315 62.482 62.100 0.111 0.000 0.897 273 T CB -0.357 68.592 68.868 0.135 0.000 1.111 273 T HN -0.066 nan 8.240 nan 0.000 0.529 274 A N 1.899 124.790 122.820 0.118 0.000 1.877 274 A HA 0.149 4.469 4.320 -0.001 0.000 0.216 274 A C 2.141 179.851 177.584 0.210 0.000 1.186 274 A CA 1.417 53.489 52.037 0.058 0.000 0.620 274 A CB -0.845 18.208 19.000 0.088 0.000 0.822 274 A HN 0.423 nan 8.150 nan 0.000 0.443 275 L N 0.146 121.592 121.223 0.372 0.000 1.994 275 L HA -0.034 4.306 4.340 -0.001 0.000 0.208 275 L C 2.494 179.589 176.870 0.375 0.000 1.071 275 L CA 2.439 57.561 54.840 0.469 0.000 0.745 275 L CB -1.193 41.036 42.059 0.283 0.000 0.892 275 L HN 0.323 nan 8.230 nan 0.000 0.431 276 G N -1.732 107.219 108.800 0.252 0.000 2.469 276 G HA2 -0.285 3.675 3.960 -0.001 0.000 0.220 276 G HA3 -0.285 3.675 3.960 -0.001 0.000 0.220 276 G C 1.600 176.608 174.900 0.180 0.000 1.136 276 G CA 1.067 46.301 45.100 0.223 0.000 0.759 276 G HN 0.493 nan 8.290 nan 0.000 0.562 277 S N -0.247 115.540 115.700 0.146 0.000 2.357 277 S HA -0.043 4.427 4.470 -0.001 0.000 0.221 277 S C 2.017 176.663 174.600 0.078 0.000 1.031 277 S CA 0.897 59.138 58.200 0.069 0.000 0.982 277 S CB -0.439 62.783 63.200 0.036 0.000 0.853 277 S HN 0.551 nan 8.310 nan 0.000 0.458 278 Y N 1.788 122.209 120.300 0.203 0.000 2.165 278 Y HA -0.226 4.324 4.550 -0.001 0.000 0.286 278 Y C 2.746 178.723 175.900 0.129 0.000 1.155 278 Y CA 0.766 59.036 58.100 0.283 0.000 1.164 278 Y CB -0.489 38.283 38.460 0.521 0.000 0.978 278 Y HN 0.289 nan 8.280 nan 0.000 0.513 279 A N -0.263 122.530 122.820 -0.046 0.000 1.908 279 A HA -0.230 4.089 4.320 -0.001 0.000 0.218 279 A C 2.237 179.552 177.584 -0.449 0.000 1.181 279 A CA 2.341 53.842 52.037 -0.894 0.000 0.627 279 A CB -1.270 16.945 19.000 -1.307 0.000 0.818 279 A HN 0.420 nan 8.150 nan 0.000 0.445 280 T N -0.363 114.147 114.554 -0.073 0.000 2.720 280 T HA -0.129 4.221 4.350 -0.001 0.000 0.268 280 T C 1.891 176.622 174.700 0.052 0.000 1.037 280 T CA 1.619 63.794 62.100 0.125 0.000 1.144 280 T CB -0.441 68.521 68.868 0.157 0.000 0.864 280 T HN 0.177 nan 8.240 nan 0.000 0.444 281 V N 0.664 120.599 119.914 0.035 0.000 2.261 281 V HA -0.131 3.988 4.120 -0.001 0.000 0.246 281 V C 2.113 178.178 176.094 -0.049 0.000 1.047 281 V CA 1.707 63.996 62.300 -0.018 0.000 1.015 281 V CB -0.778 31.026 31.823 -0.030 0.000 0.642 281 V HN 0.387 nan 8.190 nan 0.000 0.446 282 F N 0.405 120.289 119.950 -0.111 0.000 2.161 282 F HA -0.173 4.354 4.527 -0.000 0.000 0.300 282 F C 2.524 178.268 175.800 -0.095 0.000 1.089 282 F CA 2.053 59.991 58.000 -0.104 0.000 1.282 282 F CB -0.387 38.535 39.000 -0.129 0.000 1.010 282 F HN 0.196 nan 8.300 nan 0.000 0.485 283 E N 0.448 120.677 120.200 0.048 0.000 2.031 283 E HA -0.244 4.105 4.350 -0.001 0.000 0.193 283 E C 2.045 178.684 176.600 0.064 0.000 0.994 283 E CA 1.586 58.027 56.400 0.068 0.000 0.800 283 E CB -0.128 29.669 29.700 0.161 0.000 0.752 283 E HN 0.480 nan 8.360 nan 0.000 0.447 284 E N -0.414 119.813 120.200 0.046 0.000 2.160 284 E HA -0.187 4.163 4.350 -0.001 0.000 0.195 284 E C 1.659 178.259 176.600 -0.000 0.000 0.991 284 E CA 0.967 57.379 56.400 0.021 0.000 0.810 284 E CB 0.006 29.707 29.700 0.002 0.000 0.742 284 E HN 0.319 nan 8.360 nan 0.000 0.466 285 M N 0.561 120.147 119.600 -0.023 0.000 2.563 285 M HA 0.039 4.518 4.480 -0.001 0.000 0.231 285 M C -0.138 176.167 176.300 0.008 0.000 1.136 285 M CA 0.245 55.523 55.300 -0.037 0.000 1.026 285 M CB -0.449 32.078 32.600 -0.122 0.000 1.597 285 M HN 0.003 nan 8.290 nan 0.000 0.495 286 N N 1.085 119.805 118.700 0.033 0.000 2.725 286 N HA -0.183 4.557 4.740 -0.001 0.000 0.251 286 N C 0.146 175.700 175.510 0.073 0.000 1.031 286 N CA 0.924 54.004 53.050 0.049 0.000 0.720 286 N CB -1.215 37.295 38.487 0.038 0.000 0.930 286 N HN 0.526 nan 8.380 nan 0.000 0.543 287 A N -0.654 122.234 122.820 0.114 0.000 2.592 287 A HA 0.348 4.668 4.320 -0.001 0.000 0.290 287 A C 1.497 179.252 177.584 0.286 0.000 0.998 287 A CA -0.415 51.747 52.037 0.208 0.000 0.983 287 A CB 0.242 19.392 19.000 0.250 0.000 1.240 287 A HN 0.214 nan 8.150 nan 0.000 0.535 288 L N 0.312 121.622 121.223 0.144 0.000 2.261 288 L HA -0.236 4.103 4.340 -0.001 0.000 0.216 288 L C 2.986 179.887 176.870 0.051 0.000 1.114 288 L CA 1.555 56.440 54.840 0.074 0.000 0.777 288 L CB -0.183 41.859 42.059 -0.027 0.000 0.910 288 L HN 0.755 nan 8.230 nan 0.000 0.440 289 Q N -0.415 119.357 119.800 -0.048 0.000 2.291 289 Q HA -0.228 4.112 4.340 -0.001 0.000 0.206 289 Q C 1.023 176.915 176.000 -0.180 0.000 0.976 289 Q CA 1.545 57.248 55.803 -0.167 0.000 0.875 289 Q CB -0.392 28.168 28.738 -0.298 0.000 0.927 289 Q HN 0.601 nan 8.270 nan 0.000 0.450 290 H N -1.162 118.019 119.070 0.184 0.000 2.586 290 H HA 0.123 4.678 4.556 -0.001 0.000 0.273 290 H C 1.069 176.427 175.328 0.050 0.000 0.997 290 H CA -0.189 55.975 56.048 0.193 0.000 1.177 290 H CB -0.062 29.897 29.762 0.328 0.000 1.471 290 H HN 0.218 nan 8.280 nan 0.000 0.538 291 F N 2.449 122.239 119.950 -0.265 0.000 2.113 291 F HA -0.107 4.420 4.527 -0.001 0.000 0.297 291 F C 2.412 178.005 175.800 -0.346 0.000 1.103 291 F CA 1.585 59.105 58.000 -0.800 0.000 1.248 291 F CB 0.017 38.611 39.000 -0.676 0.000 0.999 291 F HN 0.088 nan 8.300 nan 0.000 0.475 292 E N 0.249 120.272 120.200 -0.295 0.000 2.058 292 E HA -0.251 4.098 4.350 -0.001 0.000 0.194 292 E C 2.284 178.772 176.600 -0.186 0.000 0.997 292 E CA 1.372 57.602 56.400 -0.283 0.000 0.801 292 E CB -0.422 29.227 29.700 -0.085 0.000 0.746 292 E HN 0.448 nan 8.360 nan 0.000 0.450 293 A N 0.441 123.232 122.820 -0.049 0.000 1.908 293 A HA -0.191 4.128 4.320 -0.001 0.000 0.218 293 A C 2.046 179.650 177.584 0.033 0.000 1.181 293 A CA 1.463 53.510 52.037 0.017 0.000 0.627 293 A CB -0.942 18.116 19.000 0.097 0.000 0.818 293 A HN 0.554 nan 8.150 nan 0.000 0.445 294 F N 0.249 120.131 119.950 -0.115 0.000 2.134 294 F HA -0.218 4.309 4.527 -0.001 0.000 0.299 294 F C 2.312 178.045 175.800 -0.112 0.000 1.097 294 F CA 1.909 59.874 58.000 -0.057 0.000 1.264 294 F CB -0.409 38.573 39.000 -0.031 0.000 1.001 294 F HN 0.284 nan 8.300 nan 0.000 0.479 295 C N -0.621 118.544 119.300 -0.225 0.000 2.467 295 C HA 0.059 4.518 4.460 -0.001 0.000 0.279 295 C C 2.290 177.205 174.990 -0.126 0.000 1.347 295 C CA 1.331 60.182 59.018 -0.277 0.000 1.748 295 C CB -0.863 26.578 27.740 -0.498 0.000 1.977 295 C HN 0.573 nan 8.230 nan 0.000 0.501 296 S N -1.689 113.943 115.700 -0.113 0.000 2.733 296 S HA 0.188 4.657 4.470 -0.001 0.000 0.270 296 S C 0.905 175.478 174.600 -0.044 0.000 1.062 296 S CA 0.041 58.200 58.200 -0.068 0.000 1.256 296 S CB 0.632 63.756 63.200 -0.127 0.000 1.187 296 S HN 0.336 nan 8.310 nan 0.000 0.666 297 V N 1.272 121.150 119.914 -0.059 0.000 3.141 297 V HA 0.134 4.253 4.120 -0.001 0.000 0.225 297 V C 1.481 177.502 176.094 -0.121 0.000 1.352 297 V CA 0.293 62.553 62.300 -0.067 0.000 1.316 297 V CB -0.346 31.455 31.823 -0.037 0.000 1.126 297 V HN 0.214 nan 8.190 nan 0.000 0.493 298 N N 1.895 120.523 118.700 -0.119 0.000 2.120 298 N HA -0.103 4.636 4.740 -0.001 0.000 0.188 298 N C 1.823 177.043 175.510 -0.484 0.000 1.024 298 N CA 1.832 54.803 53.050 -0.131 0.000 0.852 298 N CB -0.626 37.897 38.487 0.059 0.000 1.003 298 N HN 0.507 nan 8.380 nan 0.000 0.424 299 G N 1.799 110.021 108.800 -0.962 0.000 2.453 299 G HA2 -0.155 3.804 3.960 -0.001 0.000 0.215 299 G HA3 -0.155 3.804 3.960 -0.001 0.000 0.215 299 G C -0.759 173.331 174.900 -1.350 0.000 1.201 299 G CA 0.575 44.355 45.100 -2.199 0.000 0.784 299 G HN 0.326 nan 8.290 nan 0.000 0.545 300 P HA -0.135 nan 4.420 nan 0.000 0.216 300 P C 1.801 178.968 177.300 -0.221 0.000 1.150 300 P CA 1.595 64.523 63.100 -0.286 0.000 0.843 300 P CB -0.043 31.622 31.700 -0.058 0.000 0.787 301 Q N -1.796 117.875 119.800 -0.214 0.000 2.046 301 Q HA -0.182 4.158 4.340 -0.001 0.000 0.200 301 Q C 1.976 177.901 176.000 -0.125 0.000 0.975 301 Q CA 1.329 57.054 55.803 -0.130 0.000 0.836 301 Q CB -0.626 28.055 28.738 -0.094 0.000 0.896 301 Q HN 0.105 nan 8.270 nan 0.000 0.428 302 F N -0.488 119.281 119.950 -0.302 0.000 2.146 302 F HA -0.171 4.356 4.527 -0.001 0.000 0.298 302 F C 1.267 176.903 175.800 -0.273 0.000 1.096 302 F CA 1.283 59.129 58.000 -0.257 0.000 1.275 302 F CB -0.123 38.745 39.000 -0.220 0.000 1.008 302 F HN 0.129 nan 8.300 nan 0.000 0.480 303 Y N 0.363 120.450 120.300 -0.354 0.000 2.561 303 Y HA 0.197 4.746 4.550 -0.001 0.000 0.291 303 Y C 1.854 177.638 175.900 -0.193 0.000 1.141 303 Y CA 0.617 58.551 58.100 -0.276 0.000 1.303 303 Y CB -0.525 37.763 38.460 -0.288 0.000 1.015 303 Y HN 0.166 nan 8.280 nan 0.000 0.547 304 G N 0.908 109.665 108.800 -0.072 0.000 2.246 304 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.273 304 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.273 304 G C -0.381 174.513 174.900 -0.010 0.000 1.055 304 G CA 0.148 45.214 45.100 -0.057 0.000 0.851 304 G HN 0.275 nan 8.290 nan 0.000 0.500 305 L N -0.388 120.836 121.223 0.002 0.000 2.333 305 L HA 0.597 4.937 4.340 -0.001 0.000 0.269 305 L C -1.908 174.961 176.870 -0.002 0.000 1.010 305 L CA -2.680 52.172 54.840 0.021 0.000 0.818 305 L CB 1.940 44.049 42.059 0.083 0.000 1.306 305 L HN -0.109 nan 8.230 nan 0.000 0.430 306 P HA 0.071 nan 4.420 nan 0.000 0.272 306 P C -0.636 176.653 177.300 -0.018 0.000 1.223 306 P CA -0.404 62.684 63.100 -0.021 0.000 0.784 306 P CB 0.524 32.208 31.700 -0.027 0.000 0.923 307 V N -0.369 119.527 119.914 -0.031 0.000 3.051 307 V HA 0.238 4.358 4.120 -0.001 0.000 0.306 307 V C 0.463 176.511 176.094 -0.077 0.000 1.083 307 V CA -0.696 61.578 62.300 -0.044 0.000 1.104 307 V CB -0.051 31.741 31.823 -0.051 0.000 1.027 307 V HN 0.347 nan 8.190 nan 0.000 0.483 308 N N 2.640 121.273 118.700 -0.112 0.000 2.453 308 N HA 0.112 4.851 4.740 -0.001 0.000 0.253 308 N C 0.217 175.576 175.510 -0.252 0.000 1.252 308 N CA 0.451 53.401 53.050 -0.167 0.000 0.917 308 N CB 0.791 39.162 38.487 -0.192 0.000 1.117 308 N HN 1.015 nan 8.380 nan 0.000 0.442 309 D N -2.502 117.758 120.400 -0.233 0.000 2.440 309 D HA 0.022 4.662 4.640 -0.001 0.000 0.216 309 D C 0.182 176.302 176.300 -0.300 0.000 1.150 309 D CA -0.283 53.583 54.000 -0.224 0.000 0.832 309 D CB -0.214 40.538 40.800 -0.080 0.000 0.992 309 D HN 0.440 nan 8.370 nan 0.000 0.502 310 T N -2.938 111.352 114.554 -0.441 0.000 2.927 310 T HA 0.735 5.085 4.350 -0.001 0.000 0.286 310 T C -0.585 173.658 174.700 -0.761 0.000 1.040 310 T CA -0.836 61.036 62.100 -0.380 0.000 1.010 310 T CB 1.402 70.185 68.868 -0.142 0.000 1.177 310 T HN -0.073 nan 8.240 nan 0.000 0.546 311 F N 0.206 120.138 119.950 -0.030 0.000 2.588 311 F HA 0.736 5.263 4.527 -0.000 0.000 0.310 311 F C -0.055 175.726 175.800 -0.032 0.000 1.082 311 F CA -1.310 56.671 58.000 -0.031 0.000 0.929 311 F CB 1.967 40.956 39.000 -0.019 0.000 1.254 311 F HN 0.832 nan 8.300 nan 0.000 0.455 312 I N -1.694 118.952 120.570 0.128 0.000 3.145 312 I HA 0.757 4.926 4.170 -0.001 0.000 0.313 312 I C -1.495 174.677 176.117 0.092 0.000 1.122 312 I CA -0.884 60.458 61.300 0.069 0.000 0.987 312 I CB 2.733 40.727 38.000 -0.009 0.000 1.236 312 I HN 0.533 nan 8.210 nan 0.000 0.453 313 E N 2.468 122.717 120.200 0.082 0.000 2.234 313 E HA 0.619 4.968 4.350 -0.001 0.000 0.266 313 E C -1.613 175.066 176.600 0.131 0.000 0.877 313 E CA -0.726 55.737 56.400 0.106 0.000 0.758 313 E CB 2.976 32.732 29.700 0.093 0.000 1.170 313 E HN 0.442 nan 8.360 nan 0.000 0.415 314 L N 2.637 123.971 121.223 0.186 0.000 2.325 314 L HA 0.546 4.885 4.340 -0.001 0.000 0.278 314 L C -0.807 176.327 176.870 0.440 0.000 1.023 314 L CA -0.870 54.144 54.840 0.290 0.000 0.811 314 L CB 1.660 43.870 42.059 0.251 0.000 1.249 314 L HN 0.256 nan 8.230 nan 0.000 0.431 315 V N 1.843 121.989 119.914 0.386 0.000 2.680 315 V HA 0.442 4.562 4.120 -0.001 0.000 0.309 315 V C 0.038 176.089 176.094 -0.071 0.000 1.052 315 V CA -0.867 61.546 62.300 0.188 0.000 0.908 315 V CB 1.873 33.738 31.823 0.069 0.000 1.001 315 V HN 0.658 nan 8.190 nan 0.000 0.431 316 R N 2.464 122.631 120.500 -0.557 0.000 4.071 316 R HA 0.294 4.633 4.340 -0.001 0.000 0.220 316 R C -0.376 175.637 176.300 -0.478 0.000 1.614 316 R CA 0.051 55.529 56.100 -1.037 0.000 1.505 316 R CB 0.004 29.474 30.300 -1.384 0.000 1.384 316 R HN 0.784 nan 8.270 nan 0.000 0.758 317 E N 1.583 121.613 120.200 -0.284 0.000 2.218 317 E HA 0.101 4.451 4.350 -0.001 0.000 0.263 317 E C -1.025 175.507 176.600 -0.113 0.000 0.879 317 E CA -0.660 55.645 56.400 -0.159 0.000 0.762 317 E CB 2.043 31.691 29.700 -0.086 0.000 1.166 317 E HN 0.391 nan 8.360 nan 0.000 0.415 318 E N 2.636 122.775 120.200 -0.102 0.000 2.406 318 E HA -0.045 4.305 4.350 -0.001 0.000 0.258 318 E C -0.345 176.239 176.600 -0.027 0.000 1.043 318 E CA 0.561 56.923 56.400 -0.063 0.000 0.929 318 E CB 0.613 30.278 29.700 -0.058 0.000 0.969 318 E HN 0.237 nan 8.360 nan 0.000 0.462 319 Q N 2.377 122.175 119.800 -0.004 0.000 2.282 319 Q HA 0.147 4.487 4.340 -0.001 0.000 0.260 319 Q C -0.502 175.506 176.000 0.013 0.000 0.964 319 Q CA -0.790 55.021 55.803 0.013 0.000 0.880 319 Q CB 1.642 30.401 28.738 0.036 0.000 1.286 319 Q HN 0.370 nan 8.270 nan 0.000 0.445 320 Q N 1.906 121.713 119.800 0.012 0.000 2.288 320 Q HA 0.216 4.555 4.340 -0.001 0.000 0.258 320 Q C -0.731 175.279 176.000 0.018 0.000 0.957 320 Q CA -0.128 55.681 55.803 0.009 0.000 0.919 320 Q CB 1.400 30.142 28.738 0.007 0.000 1.185 320 Q HN 0.427 nan 8.270 nan 0.000 0.408 321 V N 2.424 122.342 119.914 0.008 0.000 2.583 321 V HA 0.226 4.345 4.120 -0.001 0.000 0.287 321 V C 0.534 176.636 176.094 0.013 0.000 1.051 321 V CA -0.647 61.660 62.300 0.011 0.000 1.010 321 V CB 1.032 32.846 31.823 -0.014 0.000 0.988 321 V HN 0.873 nan 8.190 nan 0.000 0.478 322 A N 4.033 126.872 122.820 0.032 0.000 2.561 322 A HA 0.120 4.439 4.320 -0.001 0.000 0.234 322 A C 1.297 178.888 177.584 0.012 0.000 1.055 322 A CA -0.083 51.975 52.037 0.035 0.000 0.756 322 A CB 0.065 19.104 19.000 0.065 0.000 0.986 322 A HN 0.910 nan 8.150 nan 0.000 0.505 323 E N 0.334 120.538 120.200 0.008 0.000 2.106 323 E HA -0.051 4.299 4.350 -0.001 0.000 0.192 323 E C 0.742 177.333 176.600 -0.014 0.000 0.984 323 E CA 1.520 57.915 56.400 -0.010 0.000 0.806 323 E CB -0.110 29.589 29.700 -0.002 0.000 0.750 323 E HN 0.839 nan 8.360 nan 0.000 0.458 324 S N -0.989 114.718 115.700 0.011 0.000 2.588 324 S HA 0.592 5.061 4.470 -0.001 0.000 0.269 324 S C -0.806 173.822 174.600 0.048 0.000 1.157 324 S CA -0.951 57.259 58.200 0.017 0.000 0.824 324 S CB 1.305 64.513 63.200 0.013 0.000 1.126 324 S HN 0.007 nan 8.310 nan 0.000 0.464 325 I N 1.558 122.159 120.570 0.052 0.000 2.465 325 I HA 0.635 4.804 4.170 -0.001 0.000 0.291 325 I C 0.453 176.605 176.117 0.057 0.000 1.014 325 I CA -0.938 60.411 61.300 0.081 0.000 1.093 325 I CB 1.887 39.945 38.000 0.097 0.000 1.267 325 I HN 0.991 nan 8.210 nan 0.000 0.431 326 A N 7.448 130.311 122.820 0.071 0.000 2.477 326 A HA 0.595 4.915 4.320 -0.001 0.000 0.246 326 A C -0.393 177.217 177.584 0.044 0.000 1.078 326 A CA 0.192 52.262 52.037 0.055 0.000 0.770 326 A CB 0.170 19.204 19.000 0.056 0.000 1.011 326 A HN 0.677 nan 8.150 nan 0.000 0.494 327 L N 1.291 122.534 121.223 0.032 0.000 2.271 327 L HA 0.396 4.736 4.340 -0.001 0.000 0.265 327 L C 1.578 178.464 176.870 0.027 0.000 1.013 327 L CA -0.808 54.045 54.840 0.023 0.000 0.820 327 L CB 1.401 43.467 42.059 0.011 0.000 1.352 327 L HN 0.819 nan 8.230 nan 0.000 0.443 328 T N -1.109 113.458 114.554 0.023 0.000 2.699 328 T HA -0.141 4.209 4.350 -0.001 0.000 0.268 328 T C 0.108 174.822 174.700 0.022 0.000 1.036 328 T CA 1.475 63.588 62.100 0.022 0.000 1.147 328 T CB -0.181 68.698 68.868 0.019 0.000 0.862 328 T HN 0.471 nan 8.240 nan 0.000 0.446 329 D N -0.062 120.353 120.400 0.025 0.000 2.896 329 D HA 0.417 5.057 4.640 -0.001 0.000 0.241 329 D C -0.744 175.582 176.300 0.043 0.000 1.188 329 D CA -0.310 53.706 54.000 0.027 0.000 0.879 329 D CB 1.224 42.037 40.800 0.021 0.000 1.553 329 D HN -0.044 nan 8.370 nan 0.000 0.515 330 D N 0.419 120.853 120.400 0.057 0.000 5.703 330 D HA -0.168 4.472 4.640 -0.001 0.000 0.317 330 D C -0.860 175.490 176.300 0.083 0.000 2.508 330 D CA 1.346 55.409 54.000 0.105 0.000 1.333 330 D CB -0.445 40.441 40.800 0.144 0.000 1.145 330 D HN 0.447 nan 8.370 nan 0.000 1.293 331 T N -1.841 112.769 114.554 0.093 0.000 2.910 331 T HA 0.666 5.015 4.350 -0.001 0.000 0.287 331 T C -0.517 174.197 174.700 0.023 0.000 1.050 331 T CA -0.915 61.215 62.100 0.049 0.000 1.011 331 T CB 1.615 70.512 68.868 0.049 0.000 1.195 331 T HN 0.513 nan 8.240 nan 0.000 0.540 332 L N 1.541 122.757 121.223 -0.012 0.000 2.333 332 L HA 0.691 5.031 4.340 -0.001 0.000 0.280 332 L C -1.007 175.853 176.870 -0.015 0.000 1.004 332 L CA -0.795 54.013 54.840 -0.053 0.000 0.820 332 L CB 1.641 43.583 42.059 -0.195 0.000 1.247 332 L HN 0.660 nan 8.230 nan 0.000 0.416 333 V N 7.512 127.411 119.914 -0.025 0.000 2.348 333 V HA 0.443 4.562 4.120 -0.001 0.000 0.270 333 V C -1.929 174.167 176.094 0.002 0.000 1.037 333 V CA -1.340 60.888 62.300 -0.120 0.000 0.872 333 V CB 0.853 32.385 31.823 -0.485 0.000 1.002 333 V HN 0.720 nan 8.190 nan 0.000 0.464 334 P HA 0.149 nan 4.420 nan 0.000 0.274 334 P C -0.365 176.986 177.300 0.085 0.000 1.231 334 P CA -0.543 62.643 63.100 0.143 0.000 0.790 334 P CB 0.560 32.282 31.700 0.036 0.000 0.951 335 F N 4.143 124.077 119.950 -0.027 0.000 2.612 335 F HA 0.001 4.527 4.527 -0.001 0.000 0.389 335 F C 1.160 176.957 175.800 -0.005 0.000 1.055 335 F CA 0.447 58.446 58.000 -0.002 0.000 1.232 335 F CB -0.455 38.535 39.000 -0.016 0.000 1.044 335 F HN 0.279 nan 8.300 nan 0.000 0.560 336 L N 3.971 124.911 121.223 -0.472 0.000 4.089 336 L HA -0.243 4.097 4.340 -0.001 0.000 0.408 336 L C 0.625 177.400 176.870 -0.158 0.000 1.184 336 L CA 0.074 54.700 54.840 -0.357 0.000 0.947 336 L CB -2.435 39.388 42.059 -0.392 0.000 2.066 336 L HN 0.882 nan 8.230 nan 0.000 0.851 337 A N 0.519 123.267 122.820 -0.120 0.000 2.566 337 A HA 0.382 4.701 4.320 -0.001 0.000 0.245 337 A C 1.686 179.232 177.584 -0.064 0.000 1.056 337 A CA 1.305 53.294 52.037 -0.080 0.000 0.757 337 A CB 0.090 19.028 19.000 -0.103 0.000 0.979 337 A HN 1.589 nan 8.150 nan 0.000 0.508 338 G N 1.451 110.227 108.800 -0.039 0.000 2.184 338 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.264 338 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.264 338 G C 0.185 175.069 174.900 -0.028 0.000 0.975 338 G CA 0.695 45.779 45.100 -0.026 0.000 0.642 338 G HN 0.825 nan 8.290 nan 0.000 0.536 339 E N 0.029 120.205 120.200 -0.041 0.000 2.504 339 E HA 0.619 4.968 4.350 -0.001 0.000 0.253 339 E C 0.013 176.596 176.600 -0.027 0.000 1.151 339 E CA -0.152 56.226 56.400 -0.037 0.000 0.972 339 E CB 0.556 30.222 29.700 -0.057 0.000 1.247 339 E HN 0.121 nan 8.360 nan 0.000 0.519 340 T N 0.653 115.194 114.554 -0.022 0.000 2.855 340 T HA 0.466 4.816 4.350 -0.001 0.000 0.281 340 T C -0.293 174.401 174.700 -0.011 0.000 1.007 340 T CA -0.735 61.357 62.100 -0.014 0.000 1.009 340 T CB 1.165 70.024 68.868 -0.015 0.000 0.983 340 T HN 0.300 nan 8.240 nan 0.000 0.455 341 V N 1.826 121.743 119.914 0.005 0.000 2.628 341 V HA 0.612 4.732 4.120 -0.001 0.000 0.306 341 V C 1.110 177.221 176.094 0.029 0.000 1.045 341 V CA -1.045 61.274 62.300 0.033 0.000 0.905 341 V CB 1.836 33.696 31.823 0.061 0.000 0.997 341 V HN 0.880 nan 8.190 nan 0.000 0.436 342 R N 1.827 122.354 120.500 0.045 0.000 2.161 342 R HA 0.160 4.499 4.340 -0.001 0.000 0.213 342 R C -0.510 175.665 176.300 -0.209 0.000 1.055 342 R CA 0.405 56.457 56.100 -0.080 0.000 0.996 342 R CB 0.275 30.540 30.300 -0.058 0.000 0.901 342 R HN 0.732 nan 8.270 nan 0.000 0.456 343 W N 0.745 122.043 121.300 -0.004 0.000 2.587 343 W HA 0.346 5.006 4.660 -0.001 0.000 0.324 343 W C -0.526 176.008 176.519 0.025 0.000 1.040 343 W CA -0.537 56.811 57.345 0.005 0.000 1.222 343 W CB 1.914 31.370 29.460 -0.006 0.000 1.381 343 W HN -0.078 nan 8.180 nan 0.000 0.483 344 S N 0.434 116.288 115.700 0.257 0.000 2.599 344 S HA 0.733 5.203 4.470 -0.001 0.000 0.294 344 S C -0.989 173.723 174.600 0.186 0.000 1.094 344 S CA -1.054 57.255 58.200 0.182 0.000 0.931 344 S CB 1.426 64.688 63.200 0.103 0.000 1.093 344 S HN 0.188 nan 8.310 nan 0.000 0.488 345 V N 2.076 122.071 119.914 0.135 0.000 2.508 345 V HA 0.257 4.377 4.120 -0.001 0.000 0.281 345 V C 0.676 176.817 176.094 0.078 0.000 1.041 345 V CA -0.364 61.996 62.300 0.100 0.000 1.016 345 V CB 0.604 32.458 31.823 0.051 0.000 0.984 345 V HN 0.873 nan 8.190 nan 0.000 0.478 346 K N 4.751 125.199 120.400 0.079 0.000 2.379 346 K HA 0.270 4.589 4.320 -0.001 0.000 0.284 346 K C 0.208 176.831 176.600 0.038 0.000 1.044 346 K CA 0.201 56.524 56.287 0.060 0.000 0.974 346 K CB 0.157 32.697 32.500 0.066 0.000 0.962 346 K HN 0.836 nan 8.250 nan 0.000 0.474 347 Q N 0.000 119.819 119.800 0.031 0.000 2.315 347 Q HA 0.000 4.340 4.340 -0.001 0.000 0.214 347 Q CA 0.000 55.816 55.803 0.021 0.000 1.022 347 Q CB 0.000 28.750 28.738 0.021 0.000 1.108 347 Q HN 0.000 nan 8.270 nan 0.000 0.481