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 3glg_1_J DATA FIRST_RESID 1 DATA SEQUENCE MRWYPWLRPD FEKLVASYQA GRGHHALLIQ ALPGMGDDAL IYALSRYLLC DATA SEQUENCE QQPQGHKSCG HCRGCQLMQA GTHPDYYTLA PEKGKNTLGV DAVREVTEKL DATA SEQUENCE NEHARLGGAK VVWVTDAALL TDAAANALLK TLEEPPAETW FFLATREPER DATA SEQUENCE LLATLRSRCR LHYLAPPPEQ YAVTWLSREV TMSQDALLAA LRLSAGSPGA DATA SEQUENCE ALALFQGDNW QARETLCQAL AYSVPSGDWY SLLAALNHEQ APARLHWLAT DATA SEQUENCE LLMDALKRHH GAAQVTNVDV PGLVAELANH LSPSRLQAIL GDVCHIREQL DATA SEQUENCE MSVTGINREL LITDLLLRIE HYLQPGVVLP VPHL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.240 176.300 -0.100 0.000 1.140 1 M CA 0.000 55.279 55.300 -0.035 0.000 0.988 1 M CB 0.000 32.560 32.600 -0.066 0.000 1.302 2 R N 2.807 123.215 120.500 -0.154 0.000 2.596 2 R HA 0.609 4.948 4.340 -0.001 0.000 0.267 2 R C -1.947 174.055 176.300 -0.498 0.000 1.026 2 R CA -0.293 55.625 56.100 -0.303 0.000 1.087 2 R CB 1.290 31.365 30.300 -0.375 0.000 1.132 2 R HN 0.717 nan 8.270 nan 0.000 0.531 3 W N 3.049 123.972 121.300 -0.629 0.000 2.475 3 W HA 0.360 5.019 4.660 -0.001 0.000 0.317 3 W C -1.544 174.516 176.519 -0.765 0.000 1.046 3 W CA -0.365 56.616 57.345 -0.608 0.000 1.215 3 W CB 0.926 30.153 29.460 -0.389 0.000 1.335 3 W HN 0.457 nan 8.180 nan 0.000 0.471 4 Y N 6.522 126.210 120.300 -1.021 0.000 2.420 4 Y HA 0.330 4.880 4.550 -0.001 0.000 0.334 4 Y C -1.331 173.532 175.900 -1.729 0.000 1.094 4 Y CA -2.723 54.475 58.100 -1.503 0.000 1.126 4 Y CB 0.847 37.909 38.460 -2.329 0.000 1.217 4 Y HN 0.311 nan 8.280 nan 0.000 0.462 5 P HA -0.145 nan 4.420 nan 0.000 0.220 5 P C 0.651 177.674 177.300 -0.463 0.000 1.148 5 P CA 1.538 64.315 63.100 -0.537 0.000 0.803 5 P CB -0.069 31.512 31.700 -0.199 0.000 0.782 6 W N -1.171 119.947 121.300 -0.304 0.000 3.077 6 W HA 0.185 4.845 4.660 -0.001 0.000 0.245 6 W C 1.092 177.450 176.519 -0.269 0.000 1.316 6 W CA 0.052 57.251 57.345 -0.244 0.000 1.537 6 W CB -1.666 27.673 29.460 -0.202 0.000 1.131 6 W HN -0.141 nan 8.180 nan 0.000 0.695 7 L N 0.567 121.440 121.223 -0.583 0.000 2.307 7 L HA 0.136 4.475 4.340 -0.001 0.000 0.211 7 L C 2.828 179.604 176.870 -0.156 0.000 1.099 7 L CA 0.479 55.038 54.840 -0.469 0.000 0.816 7 L CB -0.775 40.680 42.059 -1.007 0.000 0.952 7 L HN -0.075 nan 8.230 nan 0.000 0.455 8 R N 0.556 120.993 120.500 -0.105 0.000 2.159 8 R HA -0.218 4.121 4.340 -0.001 0.000 0.249 8 R C -0.501 175.908 176.300 0.183 0.000 1.136 8 R CA 2.493 58.737 56.100 0.240 0.000 0.951 8 R CB -1.310 29.130 30.300 0.233 0.000 0.876 8 R HN 0.338 nan 8.270 nan 0.000 0.440 9 P HA 0.028 nan 4.420 nan 0.000 0.226 9 P C 0.053 177.391 177.300 0.062 0.000 1.161 9 P CA 0.962 64.098 63.100 0.061 0.000 0.804 9 P CB 0.158 31.876 31.700 0.031 0.000 0.829 10 D N -0.579 119.874 120.400 0.089 0.000 2.097 10 D HA -0.147 4.492 4.640 -0.001 0.000 0.197 10 D C 1.723 178.048 176.300 0.042 0.000 0.984 10 D CA 0.952 55.023 54.000 0.120 0.000 0.826 10 D CB -1.147 39.773 40.800 0.200 0.000 0.973 10 D HN 0.119 nan 8.370 nan 0.000 0.460 11 F N 1.845 121.759 119.950 -0.061 0.000 2.069 11 F HA -0.215 4.311 4.527 -0.001 0.000 0.298 11 F C 2.152 177.856 175.800 -0.160 0.000 1.113 11 F CA 1.654 59.602 58.000 -0.085 0.000 1.214 11 F CB -0.030 38.982 39.000 0.019 0.000 0.978 11 F HN -0.102 nan 8.300 nan 0.000 0.474 12 E N -0.081 119.977 120.200 -0.237 0.000 2.209 12 E HA -0.224 4.126 4.350 -0.001 0.000 0.196 12 E C 2.017 178.418 176.600 -0.332 0.000 0.993 12 E CA 1.042 57.174 56.400 -0.447 0.000 0.819 12 E CB -0.063 29.529 29.700 -0.181 0.000 0.745 12 E HN 0.317 nan 8.360 nan 0.000 0.477 13 K N 0.215 120.502 120.400 -0.188 0.000 2.167 13 K HA 0.002 4.322 4.320 -0.001 0.000 0.203 13 K C 2.084 178.583 176.600 -0.169 0.000 1.052 13 K CA 0.563 56.779 56.287 -0.119 0.000 0.956 13 K CB 0.015 32.506 32.500 -0.015 0.000 0.735 13 K HN 0.206 nan 8.250 nan 0.000 0.451 14 L N 0.173 121.258 121.223 -0.231 0.000 2.209 14 L HA -0.049 4.290 4.340 -0.001 0.000 0.207 14 L C 2.305 179.043 176.870 -0.219 0.000 1.094 14 L CA 0.265 54.977 54.840 -0.214 0.000 0.790 14 L CB -0.226 41.720 42.059 -0.188 0.000 0.932 14 L HN -0.155 nan 8.230 nan 0.000 0.447 15 V N 0.277 119.945 119.914 -0.410 0.000 2.270 15 V HA -0.302 3.817 4.120 -0.001 0.000 0.245 15 V C 2.748 178.680 176.094 -0.270 0.000 1.043 15 V CA 1.697 63.735 62.300 -0.438 0.000 1.014 15 V CB -0.729 30.526 31.823 -0.947 0.000 0.645 15 V HN 0.482 nan 8.190 nan 0.000 0.447 16 A N 0.988 123.660 122.820 -0.246 0.000 1.883 16 A HA -0.421 3.898 4.320 -0.001 0.000 0.232 16 A C 2.484 180.000 177.584 -0.114 0.000 1.671 16 A CA 3.899 55.862 52.037 -0.123 0.000 0.748 16 A CB -1.558 17.383 19.000 -0.098 0.000 0.850 16 A HN 0.738 nan 8.150 nan 0.000 0.488 17 S N -1.157 114.444 115.700 -0.165 0.000 2.372 17 S HA -0.292 4.178 4.470 -0.001 0.000 0.227 17 S C 1.822 176.302 174.600 -0.198 0.000 1.044 17 S CA 1.939 60.023 58.200 -0.193 0.000 1.050 17 S CB -0.984 62.055 63.200 -0.267 0.000 0.901 17 S HN 0.587 nan 8.310 nan 0.000 0.447 18 Y N 2.085 122.298 120.300 -0.146 0.000 2.128 18 Y HA -0.108 4.441 4.550 -0.001 0.000 0.284 18 Y C 3.003 178.859 175.900 -0.073 0.000 1.154 18 Y CA 1.202 59.194 58.100 -0.179 0.000 1.149 18 Y CB -0.952 37.368 38.460 -0.234 0.000 0.976 18 Y HN 0.303 nan 8.280 nan 0.000 0.505 19 Q N -0.738 119.103 119.800 0.067 0.000 2.152 19 Q HA -0.215 4.125 4.340 -0.001 0.000 0.206 19 Q C 2.227 178.278 176.000 0.085 0.000 0.985 19 Q CA 1.415 57.279 55.803 0.102 0.000 0.863 19 Q CB -0.309 28.436 28.738 0.010 0.000 0.904 19 Q HN 0.518 nan 8.270 nan 0.000 0.422 20 A N -0.717 122.126 122.820 0.040 0.000 2.206 20 A HA 0.201 4.520 4.320 -0.001 0.000 0.211 20 A C 1.506 179.127 177.584 0.062 0.000 1.158 20 A CA 0.908 52.968 52.037 0.038 0.000 0.761 20 A CB -0.287 18.721 19.000 0.013 0.000 0.801 20 A HN 0.511 nan 8.150 nan 0.000 0.473 21 G N -0.455 108.395 108.800 0.083 0.000 2.162 21 G HA2 -0.304 3.655 3.960 -0.001 0.000 0.260 21 G HA3 -0.304 3.655 3.960 -0.001 0.000 0.260 21 G C 0.705 175.686 174.900 0.134 0.000 0.976 21 G CA 0.534 45.710 45.100 0.127 0.000 0.655 21 G HN 0.625 nan 8.290 nan 0.000 0.533 22 R N 0.522 121.060 120.500 0.063 0.000 2.515 22 R HA 0.388 4.727 4.340 -0.001 0.000 0.294 22 R C 1.412 177.714 176.300 0.003 0.000 1.021 22 R CA 0.064 56.198 56.100 0.057 0.000 1.081 22 R CB 0.556 30.873 30.300 0.029 0.000 1.263 22 R HN 0.367 nan 8.270 nan 0.000 0.557 23 G N 0.672 109.427 108.800 -0.075 0.000 2.491 23 G HA2 -0.109 3.851 3.960 -0.001 0.000 0.238 23 G HA3 -0.109 3.851 3.960 -0.001 0.000 0.238 23 G C -0.589 174.377 174.900 0.110 0.000 1.277 23 G CA -0.194 44.703 45.100 -0.340 0.000 0.851 23 G HN 0.237 nan 8.290 nan 0.000 0.573 24 H N 1.094 120.144 119.070 -0.033 0.000 2.610 24 H HA 0.063 4.618 4.556 -0.001 0.000 0.336 24 H C 1.497 177.030 175.328 0.341 0.000 1.087 24 H CA -0.280 55.853 56.048 0.143 0.000 1.405 24 H CB 0.752 30.508 29.762 -0.010 0.000 1.460 24 H HN 0.776 nan 8.280 nan 0.000 0.538 25 H N 2.744 122.064 119.070 0.416 0.000 2.559 25 H HA 0.164 4.720 4.556 -0.001 0.000 0.273 25 H C -0.553 175.053 175.328 0.463 0.000 1.000 25 H CA 0.589 56.899 56.048 0.437 0.000 1.195 25 H CB 0.241 30.027 29.762 0.040 0.000 1.368 25 H HN 0.419 nan 8.280 nan 0.000 0.592 26 A N 1.606 124.550 122.820 0.208 0.000 3.007 26 A HA 0.384 4.704 4.320 -0.001 0.000 0.314 26 A C -1.266 176.327 177.584 0.015 0.000 1.153 26 A CA -0.671 51.434 52.037 0.114 0.000 0.780 26 A CB 0.134 19.100 19.000 -0.058 0.000 1.258 26 A HN 0.236 nan 8.150 nan 0.000 0.460 27 L N 2.559 123.810 121.223 0.046 0.000 2.264 27 L HA 0.739 5.079 4.340 -0.001 0.000 0.289 27 L C -0.801 176.164 176.870 0.158 0.000 1.044 27 L CA -0.692 54.187 54.840 0.065 0.000 0.807 27 L CB 1.335 43.516 42.059 0.203 0.000 1.192 27 L HN 0.567 nan 8.230 nan 0.000 0.425 28 L N 6.949 128.237 121.223 0.108 0.000 2.276 28 L HA 0.564 4.903 4.340 -0.001 0.000 0.286 28 L C -0.796 176.188 176.870 0.190 0.000 1.024 28 L CA 0.040 54.969 54.840 0.149 0.000 0.826 28 L CB 0.730 42.836 42.059 0.077 0.000 1.211 28 L HN 0.545 nan 8.230 nan 0.000 0.422 29 I N 4.894 125.616 120.570 0.253 0.000 2.396 29 I HA 0.323 4.492 4.170 -0.001 0.000 0.292 29 I C -0.166 176.096 176.117 0.241 0.000 0.999 29 I CA -0.413 61.055 61.300 0.281 0.000 1.310 29 I CB 1.494 39.671 38.000 0.295 0.000 1.404 29 I HN 0.703 nan 8.210 nan 0.000 0.496 30 Q N 6.305 126.255 119.800 0.249 0.000 2.333 30 Q HA 0.840 5.180 4.340 -0.001 0.000 0.268 30 Q C -1.483 174.694 176.000 0.295 0.000 1.007 30 Q CA -0.816 55.117 55.803 0.216 0.000 0.810 30 Q CB 2.308 31.120 28.738 0.124 0.000 1.264 30 Q HN 0.683 nan 8.270 nan 0.000 0.452 31 A N 3.443 126.402 122.820 0.231 0.000 2.572 31 A HA 0.583 4.903 4.320 -0.001 0.000 0.295 31 A C -0.900 176.782 177.584 0.163 0.000 1.072 31 A CA -0.960 51.208 52.037 0.217 0.000 0.691 31 A CB 1.256 20.373 19.000 0.195 0.000 1.291 31 A HN 0.803 nan 8.150 nan 0.000 0.404 32 L N 2.122 123.427 121.223 0.136 0.000 2.479 32 L HA 0.244 4.583 4.340 -0.001 0.000 0.270 32 L C -1.537 175.394 176.870 0.103 0.000 1.236 32 L CA -1.263 53.635 54.840 0.095 0.000 0.823 32 L CB 0.246 42.343 42.059 0.063 0.000 1.098 32 L HN 0.538 nan 8.230 nan 0.000 0.500 33 P HA -0.018 nan 4.420 nan 0.000 0.269 33 P C 0.538 177.906 177.300 0.113 0.000 1.215 33 P CA 0.466 63.631 63.100 0.107 0.000 0.780 33 P CB 0.573 32.326 31.700 0.088 0.000 0.898 34 G N 1.845 110.736 108.800 0.151 0.000 2.180 34 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.263 34 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.263 34 G C 0.881 175.846 174.900 0.109 0.000 0.989 34 G CA 0.275 45.471 45.100 0.159 0.000 0.692 34 G HN 0.434 nan 8.290 nan 0.000 0.526 35 M N -0.000 119.687 119.600 0.146 0.000 2.595 35 M HA 0.225 4.704 4.480 -0.001 0.000 0.248 35 M C 1.923 178.437 176.300 0.356 0.000 1.119 35 M CA 1.399 56.816 55.300 0.196 0.000 1.079 35 M CB -0.801 31.884 32.600 0.141 0.000 1.472 35 M HN 1.415 nan 8.290 nan 0.000 0.501 36 G N 1.942 110.953 108.800 0.351 0.000 2.171 36 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.238 36 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.238 36 G C 0.401 175.386 174.900 0.143 0.000 1.039 36 G CA 0.529 45.821 45.100 0.319 0.000 0.759 36 G HN 0.603 nan 8.290 nan 0.000 0.501 37 D N 0.835 121.340 120.400 0.175 0.000 2.178 37 D HA -0.128 4.511 4.640 -0.001 0.000 0.202 37 D C 1.671 178.032 176.300 0.103 0.000 0.974 37 D CA 1.275 55.364 54.000 0.149 0.000 0.841 37 D CB -0.356 40.569 40.800 0.209 0.000 0.953 37 D HN 0.466 nan 8.370 nan 0.000 0.478 38 D N 2.031 122.519 120.400 0.147 0.000 2.218 38 D HA -0.126 4.513 4.640 -0.001 0.000 0.204 38 D C 1.957 178.173 176.300 -0.139 0.000 0.976 38 D CA 1.579 55.629 54.000 0.083 0.000 0.853 38 D CB -0.380 40.593 40.800 0.288 0.000 0.939 38 D HN 0.364 nan 8.370 nan 0.000 0.481 39 A N 0.027 122.822 122.820 -0.043 0.000 1.956 39 A HA 0.192 4.511 4.320 -0.001 0.000 0.212 39 A C 2.136 179.744 177.584 0.040 0.000 1.188 39 A CA 0.600 52.640 52.037 0.005 0.000 0.675 39 A CB -0.649 18.366 19.000 0.025 0.000 0.845 39 A HN 0.232 nan 8.150 nan 0.000 0.455 40 L N 0.283 121.491 121.223 -0.024 0.000 2.042 40 L HA -0.132 4.207 4.340 -0.001 0.000 0.210 40 L C 2.142 178.970 176.870 -0.070 0.000 1.076 40 L CA 1.846 56.687 54.840 0.001 0.000 0.749 40 L CB -0.312 41.747 42.059 0.001 0.000 0.893 40 L HN 0.425 nan 8.230 nan 0.000 0.432 41 I N -1.908 118.543 120.570 -0.199 0.000 2.202 41 I HA -0.307 3.862 4.170 -0.001 0.000 0.242 41 I C 2.361 178.201 176.117 -0.460 0.000 1.091 41 I CA 1.424 62.438 61.300 -0.475 0.000 1.368 41 I CB -0.511 37.144 38.000 -0.576 0.000 1.058 41 I HN 0.309 nan 8.210 nan 0.000 0.410 42 Y N 1.922 121.928 120.300 -0.490 0.000 2.040 42 Y HA -0.405 4.144 4.550 -0.001 0.000 0.275 42 Y C 2.635 178.356 175.900 -0.298 0.000 1.171 42 Y CA 1.673 59.536 58.100 -0.395 0.000 1.123 42 Y CB -0.806 37.457 38.460 -0.329 0.000 0.963 42 Y HN 0.176 nan 8.280 nan 0.000 0.493 43 A N 0.015 122.718 122.820 -0.195 0.000 1.915 43 A HA -0.284 4.036 4.320 -0.001 0.000 0.220 43 A C 2.384 179.911 177.584 -0.094 0.000 1.198 43 A CA 2.436 54.323 52.037 -0.251 0.000 0.647 43 A CB -1.367 17.375 19.000 -0.430 0.000 0.825 43 A HN 0.581 nan 8.150 nan 0.000 0.456 44 L N -0.648 120.513 121.223 -0.104 0.000 2.056 44 L HA -0.155 4.184 4.340 -0.001 0.000 0.207 44 L C 2.935 179.638 176.870 -0.278 0.000 1.078 44 L CA 1.406 56.141 54.840 -0.175 0.000 0.749 44 L CB -0.451 41.368 42.059 -0.400 0.000 0.901 44 L HN 0.385 nan 8.230 nan 0.000 0.433 45 S N -0.335 115.120 115.700 -0.408 0.000 2.359 45 S HA -0.197 4.273 4.470 -0.001 0.000 0.222 45 S C 2.050 176.463 174.600 -0.311 0.000 1.038 45 S CA 1.120 59.156 58.200 -0.273 0.000 1.051 45 S CB -0.358 62.695 63.200 -0.245 0.000 0.944 45 S HN 0.308 nan 8.310 nan 0.000 0.433 46 R N 0.258 120.473 120.500 -0.475 0.000 2.117 46 R HA -0.112 4.228 4.340 -0.001 0.000 0.243 46 R C 2.120 178.279 176.300 -0.235 0.000 1.143 46 R CA 1.541 57.369 56.100 -0.452 0.000 0.968 46 R CB -0.981 28.984 30.300 -0.559 0.000 0.863 46 R HN 0.656 nan 8.270 nan 0.000 0.444 47 Y N 1.054 121.210 120.300 -0.241 0.000 2.200 47 Y HA -0.095 4.454 4.550 -0.001 0.000 0.290 47 Y C 2.162 177.960 175.900 -0.170 0.000 1.137 47 Y CA 1.255 59.261 58.100 -0.156 0.000 1.163 47 Y CB -0.383 38.023 38.460 -0.090 0.000 0.988 47 Y HN -0.083 nan 8.280 nan 0.000 0.518 48 L N -0.097 121.003 121.223 -0.205 0.000 2.131 48 L HA -0.228 4.111 4.340 -0.001 0.000 0.210 48 L C 2.098 178.824 176.870 -0.240 0.000 1.092 48 L CA 1.134 55.803 54.840 -0.286 0.000 0.759 48 L CB -0.369 41.575 42.059 -0.192 0.000 0.903 48 L HN 0.353 nan 8.230 nan 0.000 0.435 49 L N -1.156 119.929 121.223 -0.230 0.000 2.558 49 L HA 0.016 4.355 4.340 -0.001 0.000 0.225 49 L C 1.138 177.913 176.870 -0.160 0.000 1.128 49 L CA -0.365 54.355 54.840 -0.199 0.000 0.868 49 L CB 0.160 42.022 42.059 -0.328 0.000 1.006 49 L HN 0.342 nan 8.230 nan 0.000 0.454 50 C N 0.362 119.528 119.300 -0.223 0.000 2.435 50 C HA 0.175 4.635 4.460 -0.001 0.000 0.375 50 C C 1.555 176.450 174.990 -0.158 0.000 1.281 50 C CA -0.401 58.514 59.018 -0.172 0.000 1.963 50 C CB 0.898 28.529 27.740 -0.181 0.000 2.490 50 C HN 0.483 nan 8.230 nan 0.000 0.557 51 Q N 1.559 121.306 119.800 -0.088 0.000 2.424 51 Q HA 0.050 4.389 4.340 -0.001 0.000 0.204 51 Q C 0.583 176.547 176.000 -0.059 0.000 0.933 51 Q CA 0.698 56.463 55.803 -0.063 0.000 0.929 51 Q CB 0.139 28.861 28.738 -0.027 0.000 1.037 51 Q HN 0.781 nan 8.270 nan 0.000 0.511 52 Q N 0.890 120.653 119.800 -0.062 0.000 2.719 52 Q HA 0.180 4.519 4.340 -0.001 0.000 0.376 52 Q C -2.524 173.448 176.000 -0.046 0.000 0.856 52 Q CA -2.135 53.644 55.803 -0.040 0.000 1.038 52 Q CB 0.874 29.605 28.738 -0.012 0.000 1.418 52 Q HN 0.018 nan 8.270 nan 0.000 0.395 53 P HA -0.041 nan 4.420 nan 0.000 0.267 53 P C -0.783 176.522 177.300 0.008 0.000 1.205 53 P CA 0.225 63.293 63.100 -0.054 0.000 0.765 53 P CB 0.754 32.375 31.700 -0.132 0.000 0.828 54 Q N 2.536 122.351 119.800 0.026 0.000 2.835 54 Q HA 0.361 4.700 4.340 -0.001 0.000 0.235 54 Q C 1.269 177.285 176.000 0.027 0.000 1.313 54 Q CA -0.102 55.713 55.803 0.021 0.000 1.053 54 Q CB 0.057 28.802 28.738 0.012 0.000 1.443 54 Q HN 0.813 nan 8.270 nan 0.000 0.576 55 G N 1.276 110.090 108.800 0.023 0.000 2.543 55 G HA2 -0.418 3.541 3.960 -0.001 0.000 0.286 55 G HA3 -0.418 3.541 3.960 -0.001 0.000 0.286 55 G C 0.440 175.377 174.900 0.061 0.000 1.153 55 G CA 0.591 45.667 45.100 -0.040 0.000 0.968 55 G HN 0.792 nan 8.290 nan 0.000 0.544 56 H N 1.536 120.634 119.070 0.046 0.000 2.389 56 H HA 0.138 4.694 4.556 -0.001 0.000 0.299 56 H C 1.362 176.795 175.328 0.176 0.000 1.081 56 H CA 1.118 57.165 56.048 -0.002 0.000 1.345 56 H CB 0.002 29.784 29.762 0.035 0.000 1.393 56 H HN 0.336 nan 8.280 nan 0.000 0.520 57 K N 1.784 122.326 120.400 0.238 0.000 2.295 57 K HA 0.109 4.428 4.320 -0.001 0.000 0.270 57 K C -0.040 176.617 176.600 0.095 0.000 1.011 57 K CA -0.299 56.065 56.287 0.128 0.000 0.953 57 K CB 1.088 33.612 32.500 0.040 0.000 0.956 57 K HN 0.132 nan 8.250 nan 0.000 0.477 58 S N 0.563 116.266 115.700 0.004 0.000 2.475 58 S HA 0.087 4.556 4.470 -0.001 0.000 0.281 58 S C 1.325 175.856 174.600 -0.115 0.000 1.198 58 S CA -1.064 57.093 58.200 -0.071 0.000 1.063 58 S CB 0.672 63.792 63.200 -0.133 0.000 0.972 58 S HN 0.871 nan 8.310 nan 0.000 0.486 59 C N 1.372 120.600 119.300 -0.120 0.000 2.446 59 C HA 0.471 4.930 4.460 -0.001 0.000 0.277 59 C C 2.166 176.920 174.990 -0.393 0.000 1.275 59 C CA 0.634 59.563 59.018 -0.148 0.000 1.727 59 C CB -1.851 25.855 27.740 -0.056 0.000 2.010 59 C HN 1.553 nan 8.230 nan 0.000 0.486 60 G N -0.145 108.421 108.800 -0.391 0.000 2.238 60 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.217 60 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.217 60 G C 0.409 175.023 174.900 -0.477 0.000 0.996 60 G CA 0.585 45.385 45.100 -0.499 0.000 0.632 60 G HN 0.748 nan 8.290 nan 0.000 0.503 61 H N -0.148 118.901 119.070 -0.036 0.000 2.755 61 H HA 0.402 4.957 4.556 -0.001 0.000 0.273 61 H C 1.877 177.188 175.328 -0.029 0.000 1.055 61 H CA 0.032 56.062 56.048 -0.030 0.000 1.191 61 H CB 0.102 29.848 29.762 -0.027 0.000 1.536 61 H HN 0.772 nan 8.280 nan 0.000 0.529 62 C N 0.363 119.679 119.300 0.027 0.000 2.500 62 C HA 0.313 4.772 4.460 -0.001 0.000 0.367 62 C C 1.969 176.956 174.990 -0.005 0.000 1.283 62 C CA -0.878 58.146 59.018 0.009 0.000 2.456 62 C CB 1.847 29.579 27.740 -0.013 0.000 2.457 62 C HN 0.502 nan 8.230 nan 0.000 0.632 63 R N 1.569 122.063 120.500 -0.009 0.000 2.082 63 R HA -0.033 4.306 4.340 -0.001 0.000 0.234 63 R C 2.426 178.711 176.300 -0.024 0.000 1.136 63 R CA 1.936 58.023 56.100 -0.023 0.000 0.935 63 R CB -1.286 28.993 30.300 -0.036 0.000 0.842 63 R HN 1.004 nan 8.270 nan 0.000 0.430 64 G N 1.503 110.301 108.800 -0.003 0.000 2.719 64 G HA2 -0.391 3.569 3.960 -0.001 0.000 0.219 64 G HA3 -0.391 3.569 3.960 -0.001 0.000 0.219 64 G C 1.638 176.583 174.900 0.076 0.000 1.234 64 G CA 1.466 46.621 45.100 0.091 0.000 0.788 64 G HN 0.421 nan 8.290 nan 0.000 0.619 65 C N 0.353 119.641 119.300 -0.020 0.000 2.403 65 C HA -0.105 4.354 4.460 -0.001 0.000 0.277 65 C C 3.061 178.019 174.990 -0.053 0.000 1.248 65 C CA 1.357 60.331 59.018 -0.075 0.000 1.762 65 C CB -1.045 26.622 27.740 -0.122 0.000 2.014 65 C HN 0.572 nan 8.230 nan 0.000 0.486 66 Q N -0.004 119.777 119.800 -0.030 0.000 1.993 66 Q HA -0.157 4.182 4.340 -0.001 0.000 0.202 66 Q C 2.316 178.312 176.000 -0.008 0.000 0.984 66 Q CA 1.329 57.120 55.803 -0.021 0.000 0.837 66 Q CB -0.420 28.311 28.738 -0.012 0.000 0.902 66 Q HN 0.652 nan 8.270 nan 0.000 0.423 67 L N 0.006 121.228 121.223 -0.001 0.000 2.012 67 L HA -0.244 4.095 4.340 -0.001 0.000 0.210 67 L C 2.630 179.533 176.870 0.055 0.000 1.073 67 L CA 0.985 55.831 54.840 0.009 0.000 0.748 67 L CB -0.366 41.654 42.059 -0.065 0.000 0.891 67 L HN 0.294 nan 8.230 nan 0.000 0.431 68 M N -0.216 119.428 119.600 0.074 0.000 2.073 68 M HA -0.310 4.169 4.480 -0.001 0.000 0.258 68 M C 2.246 178.535 176.300 -0.018 0.000 1.070 68 M CA 1.882 57.162 55.300 -0.033 0.000 1.103 68 M CB -0.492 32.011 32.600 -0.162 0.000 1.321 68 M HN 0.123 nan 8.290 nan 0.000 0.405 69 Q N -1.215 118.575 119.800 -0.016 0.000 2.308 69 Q HA -0.066 4.273 4.340 -0.001 0.000 0.209 69 Q C 0.426 176.435 176.000 0.015 0.000 0.985 69 Q CA 1.327 57.129 55.803 -0.001 0.000 0.881 69 Q CB -0.183 28.542 28.738 -0.022 0.000 0.917 69 Q HN 0.627 nan 8.270 nan 0.000 0.443 70 A N -1.240 121.592 122.820 0.021 0.000 2.911 70 A HA 0.536 4.856 4.320 -0.001 0.000 0.304 70 A C 0.926 178.537 177.584 0.045 0.000 1.144 70 A CA 0.350 52.403 52.037 0.027 0.000 0.988 70 A CB -0.210 18.801 19.000 0.018 0.000 1.141 70 A HN 0.384 nan 8.150 nan 0.000 0.552 71 G N 0.144 108.980 108.800 0.061 0.000 4.754 71 G HA2 -0.321 3.638 3.960 -0.001 0.000 0.222 71 G HA3 -0.321 3.638 3.960 -0.001 0.000 0.222 71 G C 0.893 175.864 174.900 0.118 0.000 1.377 71 G CA 0.807 45.964 45.100 0.094 0.000 0.942 71 G HN 1.352 nan 8.290 nan 0.000 0.671 72 T N 1.858 116.469 114.554 0.094 0.000 2.723 72 T HA 0.497 4.846 4.350 -0.001 0.000 0.297 72 T C -0.698 174.070 174.700 0.113 0.000 0.925 72 T CA 0.252 62.414 62.100 0.103 0.000 1.030 72 T CB 0.179 69.087 68.868 0.067 0.000 0.905 72 T HN 0.705 nan 8.240 nan 0.000 0.502 73 H N 6.714 125.803 119.070 0.031 0.000 3.172 73 H HA 0.325 4.880 4.556 -0.001 0.000 0.322 73 H C -2.227 173.093 175.328 -0.013 0.000 1.003 73 H CA -2.046 54.001 56.048 -0.002 0.000 1.466 73 H CB 2.067 31.805 29.762 -0.040 0.000 1.673 73 H HN 0.362 nan 8.280 nan 0.000 0.512 74 P HA -0.209 nan 4.420 nan 0.000 0.225 74 P C 0.238 177.544 177.300 0.010 0.000 1.155 74 P CA 1.583 64.736 63.100 0.088 0.000 0.863 74 P CB 0.405 32.121 31.700 0.026 0.000 0.774 75 D N -4.374 116.103 120.400 0.127 0.000 2.479 75 D HA 0.075 4.714 4.640 -0.001 0.000 0.218 75 D C -0.212 175.846 176.300 -0.404 0.000 1.177 75 D CA -0.218 53.690 54.000 -0.154 0.000 0.830 75 D CB -0.021 40.861 40.800 0.137 0.000 1.014 75 D HN 0.227 nan 8.370 nan 0.000 0.503 76 Y N 1.468 121.439 120.300 -0.548 0.000 2.356 76 Y HA 0.330 4.879 4.550 -0.001 0.000 0.334 76 Y C -1.497 174.154 175.900 -0.415 0.000 0.958 76 Y CA -1.002 56.873 58.100 -0.376 0.000 1.196 76 Y CB 0.180 38.518 38.460 -0.205 0.000 1.137 76 Y HN -0.225 nan 8.280 nan 0.000 0.485 77 Y N 3.598 123.794 120.300 -0.174 0.000 2.331 77 Y HA 0.423 4.972 4.550 -0.001 0.000 0.338 77 Y C 0.314 176.050 175.900 -0.273 0.000 0.992 77 Y CA -1.013 56.998 58.100 -0.148 0.000 1.121 77 Y CB 1.629 40.070 38.460 -0.032 0.000 1.184 77 Y HN 0.471 nan 8.280 nan 0.000 0.469 78 T N 5.484 119.988 114.554 -0.084 0.000 2.733 78 T HA 0.376 4.725 4.350 -0.001 0.000 0.294 78 T C 0.036 174.713 174.700 -0.038 0.000 0.956 78 T CA -0.521 61.542 62.100 -0.063 0.000 0.987 78 T CB 0.078 68.952 68.868 0.011 0.000 0.920 78 T HN 0.477 nan 8.240 nan 0.000 0.470 79 L N 3.801 124.976 121.223 -0.080 0.000 2.556 79 L HA 0.509 4.848 4.340 -0.001 0.000 0.245 79 L C 0.762 177.531 176.870 -0.167 0.000 1.174 79 L CA -0.484 54.311 54.840 -0.074 0.000 1.117 79 L CB -0.194 41.860 42.059 -0.009 0.000 1.409 79 L HN 0.685 nan 8.230 nan 0.000 0.411 80 A N 3.284 126.000 122.820 -0.174 0.000 2.580 80 A HA 0.944 5.263 4.320 -0.001 0.000 0.275 80 A C -2.528 175.006 177.584 -0.083 0.000 1.321 80 A CA -1.189 50.748 52.037 -0.167 0.000 0.924 80 A CB 0.336 19.219 19.000 -0.196 0.000 1.512 80 A HN 0.278 nan 8.150 nan 0.000 0.492 81 P HA 0.414 nan 4.420 nan 0.000 0.287 81 P C -0.978 176.310 177.300 -0.020 0.000 1.279 81 P CA -0.718 62.361 63.100 -0.035 0.000 0.867 81 P CB 0.622 32.305 31.700 -0.029 0.000 1.127 82 E N 1.130 121.324 120.200 -0.011 0.000 2.508 82 E HA -0.084 4.265 4.350 -0.001 0.000 0.266 82 E C 1.153 177.752 176.600 -0.001 0.000 1.010 82 E CA 0.450 56.848 56.400 -0.003 0.000 0.955 82 E CB 0.356 30.056 29.700 -0.001 0.000 0.946 82 E HN 0.363 nan 8.360 nan 0.000 0.454 83 K N 1.492 121.895 120.400 0.004 0.000 2.009 83 K HA -0.158 4.161 4.320 -0.001 0.000 0.210 83 K C 1.851 178.454 176.600 0.004 0.000 1.049 83 K CA 1.495 57.786 56.287 0.006 0.000 0.929 83 K CB -0.340 32.167 32.500 0.012 0.000 0.714 83 K HN 0.644 nan 8.250 nan 0.000 0.440 84 G N 1.652 110.454 108.800 0.003 0.000 2.501 84 G HA2 -0.200 3.759 3.960 -0.001 0.000 0.220 84 G HA3 -0.200 3.759 3.960 -0.001 0.000 0.220 84 G C 0.531 175.430 174.900 -0.003 0.000 1.114 84 G CA 0.809 45.910 45.100 0.000 0.000 0.757 84 G HN 0.243 nan 8.290 nan 0.000 0.559 85 K N -0.971 119.427 120.400 -0.004 0.000 2.312 85 K HA 0.399 4.718 4.320 -0.001 0.000 0.236 85 K C 0.029 176.625 176.600 -0.008 0.000 1.079 85 K CA -0.432 55.851 56.287 -0.006 0.000 0.900 85 K CB 0.897 33.393 32.500 -0.007 0.000 1.297 85 K HN 0.117 nan 8.250 nan 0.000 0.498 86 N N -1.431 117.263 118.700 -0.009 0.000 2.116 86 N HA -0.001 4.738 4.740 -0.001 0.000 0.230 86 N C -0.772 174.731 175.510 -0.012 0.000 1.326 86 N CA -0.379 52.665 53.050 -0.010 0.000 0.867 86 N CB 0.555 39.037 38.487 -0.009 0.000 1.174 86 N HN 0.513 nan 8.380 nan 0.000 0.506 87 T N -1.660 112.886 114.554 -0.013 0.000 2.942 87 T HA 0.644 4.993 4.350 -0.001 0.000 0.289 87 T C -0.686 174.004 174.700 -0.017 0.000 1.044 87 T CA -0.948 61.144 62.100 -0.014 0.000 1.023 87 T CB 1.869 70.730 68.868 -0.011 0.000 1.123 87 T HN 0.078 nan 8.240 nan 0.000 0.512 88 L N 2.175 123.387 121.223 -0.019 0.000 2.324 88 L HA 0.737 5.076 4.340 -0.001 0.000 0.274 88 L C 0.341 177.200 176.870 -0.017 0.000 1.012 88 L CA -0.055 54.772 54.840 -0.022 0.000 0.859 88 L CB 0.566 42.606 42.059 -0.031 0.000 1.224 88 L HN 1.038 nan 8.230 nan 0.000 0.429 89 G N 2.232 111.024 108.800 -0.014 0.000 2.580 89 G HA2 0.325 4.284 3.960 -0.001 0.000 0.278 89 G HA3 0.325 4.284 3.960 -0.001 0.000 0.278 89 G C 0.635 175.528 174.900 -0.011 0.000 1.212 89 G CA 0.025 45.119 45.100 -0.011 0.000 0.939 89 G HN 0.554 nan 8.290 nan 0.000 0.513 90 V N -0.408 119.499 119.914 -0.010 0.000 2.453 90 V HA -0.082 4.037 4.120 -0.001 0.000 0.247 90 V C 2.207 178.295 176.094 -0.010 0.000 1.048 90 V CA 2.564 64.857 62.300 -0.011 0.000 1.049 90 V CB -0.517 31.300 31.823 -0.011 0.000 0.672 90 V HN 0.655 nan 8.190 nan 0.000 0.457 91 D N 0.610 121.005 120.400 -0.008 0.000 2.123 91 D HA -0.130 4.510 4.640 -0.001 0.000 0.196 91 D C 2.236 178.531 176.300 -0.008 0.000 0.992 91 D CA 1.768 55.764 54.000 -0.007 0.000 0.833 91 D CB -0.373 40.424 40.800 -0.004 0.000 0.954 91 D HN 0.562 nan 8.370 nan 0.000 0.455 92 A N 0.428 123.244 122.820 -0.007 0.000 1.940 92 A HA -0.148 4.172 4.320 -0.001 0.000 0.219 92 A C 2.549 180.128 177.584 -0.008 0.000 1.176 92 A CA 1.210 53.244 52.037 -0.005 0.000 0.631 92 A CB -0.675 18.322 19.000 -0.005 0.000 0.814 92 A HN 0.162 nan 8.150 nan 0.000 0.446 93 V N -0.092 119.818 119.914 -0.008 0.000 2.307 93 V HA -0.237 3.883 4.120 -0.001 0.000 0.245 93 V C 2.624 178.709 176.094 -0.015 0.000 1.045 93 V CA 2.114 64.411 62.300 -0.005 0.000 1.024 93 V CB -0.720 31.098 31.823 -0.009 0.000 0.651 93 V HN 0.537 nan 8.190 nan 0.000 0.449 94 R N -0.253 120.236 120.500 -0.018 0.000 2.105 94 R HA -0.199 4.140 4.340 -0.001 0.000 0.239 94 R C 2.227 178.505 176.300 -0.037 0.000 1.135 94 R CA 1.681 57.768 56.100 -0.023 0.000 0.967 94 R CB -0.362 29.928 30.300 -0.017 0.000 0.861 94 R HN 0.651 nan 8.270 nan 0.000 0.442 95 E N 0.209 120.386 120.200 -0.039 0.000 2.021 95 E HA -0.210 4.139 4.350 -0.001 0.000 0.200 95 E C 2.126 178.652 176.600 -0.124 0.000 1.015 95 E CA 1.869 58.234 56.400 -0.057 0.000 0.824 95 E CB -0.225 29.452 29.700 -0.038 0.000 0.762 95 E HN 0.101 nan 8.360 nan 0.000 0.454 96 V N 1.722 121.549 119.914 -0.145 0.000 2.252 96 V HA -0.329 3.790 4.120 -0.001 0.000 0.249 96 V C 2.817 178.789 176.094 -0.203 0.000 1.056 96 V CA 2.485 64.619 62.300 -0.276 0.000 1.022 96 V CB -1.484 30.256 31.823 -0.139 0.000 0.641 96 V HN 0.527 nan 8.190 nan 0.000 0.445 97 T N -1.453 113.061 114.554 -0.068 0.000 2.699 97 T HA -0.293 4.056 4.350 -0.001 0.000 0.268 97 T C 1.635 176.301 174.700 -0.056 0.000 1.036 97 T CA 1.953 64.038 62.100 -0.024 0.000 1.147 97 T CB -0.450 68.422 68.868 0.006 0.000 0.862 97 T HN 0.585 nan 8.240 nan 0.000 0.446 98 E N 1.330 121.489 120.200 -0.068 0.000 2.007 98 E HA -0.068 4.281 4.350 -0.001 0.000 0.194 98 E C 2.438 178.997 176.600 -0.069 0.000 0.999 98 E CA 1.162 57.529 56.400 -0.055 0.000 0.811 98 E CB -0.126 29.550 29.700 -0.041 0.000 0.762 98 E HN 0.502 nan 8.360 nan 0.000 0.450 99 K N 0.513 120.845 120.400 -0.113 0.000 2.228 99 K HA -0.179 4.140 4.320 -0.001 0.000 0.205 99 K C 2.073 178.623 176.600 -0.083 0.000 1.045 99 K CA 0.857 57.084 56.287 -0.101 0.000 0.931 99 K CB -0.219 32.171 32.500 -0.183 0.000 0.727 99 K HN 0.161 nan 8.250 nan 0.000 0.458 100 L N 1.227 122.362 121.223 -0.146 0.000 2.353 100 L HA -0.186 4.153 4.340 -0.001 0.000 0.220 100 L C 1.562 178.409 176.870 -0.037 0.000 1.133 100 L CA 0.724 55.521 54.840 -0.071 0.000 0.798 100 L CB -0.320 41.693 42.059 -0.077 0.000 0.922 100 L HN 0.272 nan 8.230 nan 0.000 0.445 101 N N -0.269 118.410 118.700 -0.036 0.000 2.333 101 N HA -0.046 4.693 4.740 -0.001 0.000 0.178 101 N C 0.261 175.756 175.510 -0.025 0.000 1.018 101 N CA 0.355 53.380 53.050 -0.041 0.000 0.882 101 N CB -0.047 38.423 38.487 -0.029 0.000 0.984 101 N HN 0.423 nan 8.380 nan 0.000 0.434 102 E N 1.674 121.893 120.200 0.031 0.000 2.529 102 E HA -0.055 4.295 4.350 -0.001 0.000 0.259 102 E C -0.096 176.567 176.600 0.106 0.000 0.966 102 E CA 0.234 56.699 56.400 0.108 0.000 0.937 102 E CB 0.220 29.985 29.700 0.108 0.000 0.923 102 E HN 0.352 nan 8.360 nan 0.000 0.468 103 H N 0.868 119.954 119.070 0.028 0.000 3.115 103 H HA -0.011 4.544 4.556 -0.001 0.000 0.324 103 H C 0.346 175.703 175.328 0.049 0.000 1.007 103 H CA -0.024 56.042 56.048 0.029 0.000 1.385 103 H CB 0.383 30.157 29.762 0.021 0.000 1.351 103 H HN 0.596 nan 8.280 nan 0.000 0.592 104 A N 4.292 127.196 122.820 0.141 0.000 2.563 104 A HA -0.122 4.198 4.320 -0.001 0.000 0.256 104 A C 1.379 179.038 177.584 0.125 0.000 1.056 104 A CA 0.024 52.139 52.037 0.131 0.000 0.775 104 A CB -0.190 18.875 19.000 0.107 0.000 0.973 104 A HN 0.800 nan 8.150 nan 0.000 0.516 105 R N 1.599 122.170 120.500 0.119 0.000 2.377 105 R HA -0.008 4.331 4.340 -0.001 0.000 0.207 105 R C 0.843 177.161 176.300 0.029 0.000 1.075 105 R CA 1.103 57.249 56.100 0.077 0.000 1.035 105 R CB -0.246 30.102 30.300 0.079 0.000 0.857 105 R HN 0.745 nan 8.270 nan 0.000 0.475 106 L N -1.667 119.576 121.223 0.034 0.000 3.573 106 L HA 0.282 4.621 4.340 -0.001 0.000 0.335 106 L C 0.144 177.037 176.870 0.038 0.000 1.321 106 L CA -0.098 54.738 54.840 -0.006 0.000 1.009 106 L CB 0.838 42.829 42.059 -0.114 0.000 1.417 106 L HN 0.194 nan 8.230 nan 0.000 0.619 107 G N 0.734 109.573 108.800 0.065 0.000 2.395 107 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.300 107 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.300 107 G C 0.370 175.312 174.900 0.070 0.000 0.998 107 G CA 0.509 45.651 45.100 0.070 0.000 1.046 107 G HN 0.757 nan 8.290 nan 0.000 0.513 108 G N -0.932 107.924 108.800 0.092 0.000 3.212 108 G HA2 0.943 4.902 3.960 -0.001 0.000 0.188 108 G HA3 0.943 4.902 3.960 -0.001 0.000 0.188 108 G C 0.179 175.138 174.900 0.098 0.000 1.254 108 G CA 0.053 45.209 45.100 0.095 0.000 0.957 108 G HN 1.456 nan 8.290 nan 0.000 0.596 109 A N -0.723 122.165 122.820 0.114 0.000 2.279 109 A HA 0.710 5.030 4.320 -0.001 0.000 0.303 109 A C -0.209 177.438 177.584 0.105 0.000 1.108 109 A CA -0.413 51.711 52.037 0.144 0.000 0.830 109 A CB 0.677 19.861 19.000 0.306 0.000 1.106 109 A HN 0.460 nan 8.150 nan 0.000 0.493 110 K N 0.380 120.819 120.400 0.065 0.000 2.244 110 K HA 0.533 4.852 4.320 -0.001 0.000 0.260 110 K C -0.991 175.642 176.600 0.055 0.000 0.951 110 K CA -0.590 55.728 56.287 0.051 0.000 0.826 110 K CB 2.027 34.575 32.500 0.079 0.000 1.108 110 K HN 0.574 nan 8.250 nan 0.000 0.433 111 V N 1.228 121.191 119.914 0.082 0.000 2.540 111 V HA 0.562 4.681 4.120 -0.001 0.000 0.302 111 V C -1.002 175.151 176.094 0.099 0.000 1.035 111 V CA -0.615 61.777 62.300 0.155 0.000 0.873 111 V CB 1.780 33.806 31.823 0.339 0.000 0.992 111 V HN 0.454 nan 8.190 nan 0.000 0.428 112 V N 6.634 126.577 119.914 0.047 0.000 2.357 112 V HA 0.403 4.522 4.120 -0.001 0.000 0.284 112 V C -0.778 175.567 176.094 0.418 0.000 1.018 112 V CA -0.420 61.980 62.300 0.167 0.000 0.841 112 V CB 1.467 33.354 31.823 0.108 0.000 0.991 112 V HN 1.017 nan 8.190 nan 0.000 0.437 113 W N 6.481 127.852 121.300 0.118 0.000 2.291 113 W HA 0.626 5.286 4.660 -0.001 0.000 0.312 113 W C -0.762 175.864 176.519 0.179 0.000 1.061 113 W CA -1.227 56.240 57.345 0.203 0.000 1.296 113 W CB 1.309 30.840 29.460 0.117 0.000 1.223 113 W HN 0.335 nan 8.180 nan 0.000 0.421 114 V N 8.039 128.083 119.914 0.217 0.000 2.334 114 V HA 0.058 4.177 4.120 -0.001 0.000 0.267 114 V C 1.460 177.419 176.094 -0.225 0.000 1.040 114 V CA 0.493 62.770 62.300 -0.038 0.000 0.866 114 V CB 0.467 32.346 31.823 0.094 0.000 1.019 114 V HN 0.756 nan 8.190 nan 0.000 0.468 115 T N 1.134 115.334 114.554 -0.590 0.000 2.652 115 T HA -0.167 4.182 4.350 -0.001 0.000 0.267 115 T C 0.607 175.253 174.700 -0.090 0.000 1.039 115 T CA 1.598 63.356 62.100 -0.569 0.000 1.153 115 T CB -0.015 68.457 68.868 -0.661 0.000 0.863 115 T HN 0.561 nan 8.240 nan 0.000 0.428 116 D N 0.111 120.470 120.400 -0.069 0.000 2.476 116 D HA 0.643 5.282 4.640 -0.001 0.000 0.251 116 D C 0.654 176.960 176.300 0.010 0.000 1.291 116 D CA -0.055 53.953 54.000 0.013 0.000 0.939 116 D CB 1.270 42.081 40.800 0.018 0.000 1.221 116 D HN 0.236 nan 8.370 nan 0.000 0.567 117 A N 3.240 126.082 122.820 0.037 0.000 2.131 117 A HA 0.063 4.383 4.320 -0.001 0.000 0.220 117 A C 2.066 179.659 177.584 0.014 0.000 1.158 117 A CA 1.687 53.739 52.037 0.026 0.000 0.665 117 A CB -0.378 18.647 19.000 0.042 0.000 0.795 117 A HN 0.623 nan 8.150 nan 0.000 0.460 118 A N -0.087 122.743 122.820 0.017 0.000 1.933 118 A HA -0.024 4.295 4.320 -0.001 0.000 0.218 118 A C 1.976 179.561 177.584 0.001 0.000 1.175 118 A CA 1.407 53.450 52.037 0.010 0.000 0.628 118 A CB -0.473 18.536 19.000 0.014 0.000 0.814 118 A HN 0.502 nan 8.150 nan 0.000 0.444 119 L N -0.342 120.879 121.223 -0.003 0.000 2.478 119 L HA 0.094 4.433 4.340 -0.001 0.000 0.223 119 L C 0.229 177.091 176.870 -0.014 0.000 1.140 119 L CA -0.323 54.511 54.840 -0.011 0.000 0.842 119 L CB -0.535 41.513 42.059 -0.018 0.000 0.953 119 L HN 0.261 nan 8.230 nan 0.000 0.452 120 L N 0.904 122.120 121.223 -0.013 0.000 2.601 120 L HA -0.035 4.304 4.340 -0.001 0.000 0.277 120 L C 0.785 177.648 176.870 -0.012 0.000 1.219 120 L CA 0.068 54.899 54.840 -0.014 0.000 0.915 120 L CB 0.053 42.103 42.059 -0.015 0.000 1.160 120 L HN 0.108 nan 8.230 nan 0.000 0.494 121 T N 1.628 116.174 114.554 -0.013 0.000 2.791 121 T HA -0.106 4.243 4.350 -0.001 0.000 0.323 121 T C 1.048 175.741 174.700 -0.011 0.000 1.082 121 T CA -0.210 61.884 62.100 -0.011 0.000 1.084 121 T CB 0.658 69.520 68.868 -0.011 0.000 0.992 121 T HN 0.707 nan 8.240 nan 0.000 0.547 122 D N 0.637 121.031 120.400 -0.009 0.000 2.144 122 D HA -0.101 4.538 4.640 -0.001 0.000 0.199 122 D C 2.074 178.367 176.300 -0.012 0.000 0.984 122 D CA 1.475 55.470 54.000 -0.010 0.000 0.834 122 D CB -0.186 40.610 40.800 -0.007 0.000 0.955 122 D HN 0.556 nan 8.370 nan 0.000 0.465 123 A N 0.449 123.262 122.820 -0.011 0.000 1.872 123 A HA 0.150 4.469 4.320 -0.001 0.000 0.214 123 A C 2.401 179.976 177.584 -0.014 0.000 1.187 123 A CA 1.917 53.947 52.037 -0.012 0.000 0.614 123 A CB -1.161 17.833 19.000 -0.010 0.000 0.826 123 A HN 0.296 nan 8.150 nan 0.000 0.442 124 A N 0.233 123.044 122.820 -0.015 0.000 1.884 124 A HA 0.004 4.323 4.320 -0.001 0.000 0.219 124 A C 2.553 180.123 177.584 -0.024 0.000 1.197 124 A CA 2.821 54.847 52.037 -0.018 0.000 0.637 124 A CB -1.344 17.646 19.000 -0.016 0.000 0.827 124 A HN 1.207 nan 8.150 nan 0.000 0.450 125 A N 0.344 123.150 122.820 -0.023 0.000 1.859 125 A HA -0.307 4.012 4.320 -0.001 0.000 0.218 125 A C 1.969 179.533 177.584 -0.034 0.000 1.209 125 A CA 2.013 54.032 52.037 -0.029 0.000 0.639 125 A CB -1.054 17.933 19.000 -0.022 0.000 0.835 125 A HN 0.688 nan 8.150 nan 0.000 0.450 126 N N 0.218 118.903 118.700 -0.026 0.000 2.094 126 N HA -0.188 4.551 4.740 -0.001 0.000 0.191 126 N C 1.867 177.360 175.510 -0.029 0.000 1.023 126 N CA 1.500 54.535 53.050 -0.025 0.000 0.857 126 N CB -0.402 38.074 38.487 -0.018 0.000 1.013 126 N HN 0.537 nan 8.380 nan 0.000 0.426 127 A N 0.847 123.651 122.820 -0.027 0.000 2.125 127 A HA -0.082 4.237 4.320 -0.001 0.000 0.219 127 A C 2.027 179.590 177.584 -0.036 0.000 1.156 127 A CA 0.775 52.797 52.037 -0.026 0.000 0.671 127 A CB -0.280 18.707 19.000 -0.021 0.000 0.794 127 A HN 0.178 nan 8.150 nan 0.000 0.459 128 L N -0.999 120.192 121.223 -0.052 0.000 2.558 128 L HA 0.244 4.583 4.340 -0.001 0.000 0.225 128 L C 1.868 178.673 176.870 -0.108 0.000 1.128 128 L CA 0.742 55.528 54.840 -0.091 0.000 0.868 128 L CB -0.295 41.699 42.059 -0.108 0.000 1.006 128 L HN 0.363 nan 8.230 nan 0.000 0.454 129 L N -1.043 120.140 121.223 -0.067 0.000 2.023 129 L HA -0.163 4.176 4.340 -0.001 0.000 0.205 129 L C 2.414 179.259 176.870 -0.043 0.000 1.073 129 L CA 1.234 56.041 54.840 -0.055 0.000 0.745 129 L CB -0.329 41.710 42.059 -0.034 0.000 0.900 129 L HN 0.185 nan 8.230 nan 0.000 0.435 130 K N -0.722 119.659 120.400 -0.032 0.000 2.062 130 K HA -0.095 4.224 4.320 -0.001 0.000 0.205 130 K C 1.958 178.547 176.600 -0.019 0.000 1.051 130 K CA 1.651 57.926 56.287 -0.021 0.000 0.941 130 K CB -0.203 32.286 32.500 -0.017 0.000 0.719 130 K HN 0.267 nan 8.250 nan 0.000 0.440 131 T N 1.854 116.396 114.554 -0.019 0.000 2.929 131 T HA -0.107 4.242 4.350 -0.001 0.000 0.271 131 T C 1.659 176.372 174.700 0.022 0.000 1.085 131 T CA 0.790 62.899 62.100 0.015 0.000 1.125 131 T CB -0.025 68.875 68.868 0.053 0.000 0.874 131 T HN 0.060 nan 8.240 nan 0.000 0.494 132 L N 0.535 121.712 121.223 -0.077 0.000 2.307 132 L HA 0.247 4.586 4.340 -0.001 0.000 0.211 132 L C 2.350 179.280 176.870 0.099 0.000 1.099 132 L CA 1.269 56.028 54.840 -0.134 0.000 0.816 132 L CB -0.195 41.689 42.059 -0.292 0.000 0.952 132 L HN 0.159 nan 8.230 nan 0.000 0.455 133 E N 0.478 120.715 120.200 0.061 0.000 2.072 133 E HA -0.129 4.220 4.350 -0.001 0.000 0.190 133 E C -0.139 176.474 176.600 0.022 0.000 0.982 133 E CA 1.033 57.493 56.400 0.100 0.000 0.803 133 E CB 0.250 29.972 29.700 0.038 0.000 0.755 133 E HN 0.619 nan 8.360 nan 0.000 0.453 134 E N 0.833 121.001 120.200 -0.054 0.000 2.923 134 E HA 0.310 4.659 4.350 -0.001 0.000 0.266 134 E C -2.631 173.891 176.600 -0.131 0.000 1.157 134 E CA -2.014 54.294 56.400 -0.153 0.000 0.795 134 E CB 1.377 31.016 29.700 -0.102 0.000 1.454 134 E HN 0.031 nan 8.360 nan 0.000 0.386 135 P HA 0.277 nan 4.420 nan 0.000 0.276 135 P C -2.259 174.949 177.300 -0.153 0.000 1.261 135 P CA -1.174 61.880 63.100 -0.077 0.000 0.800 135 P CB -0.239 31.445 31.700 -0.027 0.000 1.066 136 P HA 0.119 nan 4.420 nan 0.000 0.273 136 P C -0.491 176.679 177.300 -0.216 0.000 1.258 136 P CA -0.125 62.882 63.100 -0.155 0.000 0.802 136 P CB -0.099 31.517 31.700 -0.140 0.000 1.040 137 A N -0.023 122.678 122.820 -0.197 0.000 2.304 137 A HA 0.256 4.575 4.320 -0.001 0.000 0.271 137 A C 0.550 177.971 177.584 -0.272 0.000 1.091 137 A CA -0.318 51.586 52.037 -0.221 0.000 0.812 137 A CB -0.418 18.501 19.000 -0.136 0.000 1.056 137 A HN 0.641 nan 8.150 nan 0.000 0.489 138 E N -0.769 119.216 120.200 -0.358 0.000 2.539 138 E HA -0.156 4.193 4.350 -0.001 0.000 0.253 138 E C -0.380 175.865 176.600 -0.592 0.000 1.145 138 E CA 1.489 57.681 56.400 -0.347 0.000 0.738 138 E CB -2.513 27.168 29.700 -0.032 0.000 1.308 138 E HN 0.722 nan 8.360 nan 0.000 0.409 139 T N -0.095 113.958 114.554 -0.835 0.000 2.795 139 T HA 0.523 4.872 4.350 -0.001 0.000 0.282 139 T C -0.023 174.088 174.700 -0.983 0.000 0.980 139 T CA -0.399 61.287 62.100 -0.690 0.000 1.012 139 T CB 0.739 69.348 68.868 -0.431 0.000 0.936 139 T HN 0.148 nan 8.240 nan 0.000 0.457 140 W N 2.270 123.477 121.300 -0.155 0.000 2.647 140 W HA 0.603 5.262 4.660 -0.001 0.000 0.328 140 W C -1.078 175.250 176.519 -0.318 0.000 1.018 140 W CA -1.053 56.210 57.345 -0.138 0.000 1.245 140 W CB 0.928 30.351 29.460 -0.062 0.000 1.356 140 W HN 0.490 nan 8.180 nan 0.000 0.443 141 F N 2.847 122.822 119.950 0.041 0.000 2.399 141 F HA 0.593 5.120 4.527 -0.001 0.000 0.334 141 F C -0.319 175.258 175.800 -0.373 0.000 1.097 141 F CA -0.898 57.088 58.000 -0.023 0.000 1.076 141 F CB 0.788 39.832 39.000 0.073 0.000 1.162 141 F HN 0.016 nan 8.300 nan 0.000 0.495 142 F N 3.933 124.192 119.950 0.516 0.000 2.539 142 F HA 0.596 5.122 4.527 -0.001 0.000 0.328 142 F C -0.746 175.321 175.800 0.445 0.000 1.148 142 F CA -0.814 57.440 58.000 0.424 0.000 0.940 142 F CB 1.203 40.415 39.000 0.353 0.000 1.194 142 F HN 0.099 nan 8.300 nan 0.000 0.438 143 L N 2.811 124.312 121.223 0.464 0.000 2.319 143 L HA 1.018 5.358 4.340 -0.001 0.000 0.267 143 L C -0.376 176.692 176.870 0.330 0.000 1.011 143 L CA -1.148 53.899 54.840 0.344 0.000 0.818 143 L CB 2.007 44.182 42.059 0.194 0.000 1.316 143 L HN 0.656 nan 8.230 nan 0.000 0.432 144 A N 0.418 123.402 122.820 0.274 0.000 2.486 144 A HA 0.929 5.248 4.320 -0.001 0.000 0.300 144 A C -0.694 176.986 177.584 0.161 0.000 1.048 144 A CA -0.433 51.748 52.037 0.239 0.000 0.696 144 A CB 1.842 21.020 19.000 0.297 0.000 1.278 144 A HN 0.705 nan 8.150 nan 0.000 0.405 145 T N -0.884 113.753 114.554 0.138 0.000 2.812 145 T HA 0.514 4.863 4.350 -0.001 0.000 0.294 145 T C 0.915 175.673 174.700 0.097 0.000 1.159 145 T CA -0.762 61.397 62.100 0.098 0.000 1.008 145 T CB 1.757 70.663 68.868 0.063 0.000 1.289 145 T HN 0.613 nan 8.240 nan 0.000 0.514 146 R N 0.080 120.622 120.500 0.070 0.000 2.055 146 R HA 0.094 4.433 4.340 -0.001 0.000 0.226 146 R C 0.019 176.339 176.300 0.032 0.000 1.135 146 R CA 1.193 57.326 56.100 0.056 0.000 0.959 146 R CB 0.067 30.388 30.300 0.036 0.000 0.854 146 R HN 0.670 nan 8.270 nan 0.000 0.431 147 E N -0.251 119.960 120.200 0.019 0.000 2.402 147 E HA 0.234 4.583 4.350 -0.001 0.000 0.244 147 E C -2.278 174.321 176.600 -0.002 0.000 0.945 147 E CA -2.383 54.016 56.400 -0.002 0.000 0.774 147 E CB 1.812 31.509 29.700 -0.006 0.000 1.296 147 E HN -0.052 nan 8.360 nan 0.000 0.414 148 P HA -0.112 nan 4.420 nan 0.000 0.221 148 P C 0.508 177.801 177.300 -0.011 0.000 1.145 148 P CA 0.844 63.941 63.100 -0.006 0.000 0.795 148 P CB 0.412 32.103 31.700 -0.016 0.000 0.775 149 E N -0.927 119.263 120.200 -0.017 0.000 2.418 149 E HA -0.082 4.267 4.350 -0.001 0.000 0.197 149 E C 1.689 178.285 176.600 -0.008 0.000 1.026 149 E CA 0.456 56.847 56.400 -0.015 0.000 0.862 149 E CB -0.145 29.544 29.700 -0.020 0.000 0.799 149 E HN 0.265 nan 8.360 nan 0.000 0.518 150 R N 0.314 120.812 120.500 -0.005 0.000 2.310 150 R HA 0.055 4.394 4.340 -0.001 0.000 0.202 150 R C -0.099 176.200 176.300 -0.000 0.000 0.933 150 R CA -0.093 56.007 56.100 -0.001 0.000 1.054 150 R CB 0.241 30.541 30.300 0.001 0.000 0.985 150 R HN -0.091 nan 8.270 nan 0.000 0.489 151 L N 1.065 122.287 121.223 -0.001 0.000 2.325 151 L HA 0.272 4.611 4.340 -0.001 0.000 0.278 151 L C -0.810 176.057 176.870 -0.005 0.000 1.023 151 L CA -1.125 53.715 54.840 -0.001 0.000 0.811 151 L CB 1.365 43.425 42.059 0.002 0.000 1.249 151 L HN -0.056 nan 8.230 nan 0.000 0.431 152 L N 4.206 125.424 121.223 -0.007 0.000 2.706 152 L HA -0.008 4.331 4.340 -0.001 0.000 0.282 152 L C 1.579 178.444 176.870 -0.009 0.000 1.219 152 L CA 1.189 56.024 54.840 -0.009 0.000 0.935 152 L CB 0.029 42.080 42.059 -0.012 0.000 1.204 152 L HN 0.896 nan 8.230 nan 0.000 0.491 153 A N 3.641 126.457 122.820 -0.007 0.000 1.923 153 A HA -0.359 3.960 4.320 -0.001 0.000 0.222 153 A C 2.008 179.588 177.584 -0.006 0.000 1.258 153 A CA 3.012 55.045 52.037 -0.006 0.000 0.670 153 A CB -1.380 17.617 19.000 -0.005 0.000 0.834 153 A HN 0.983 nan 8.150 nan 0.000 0.470 154 T N -2.899 111.650 114.554 -0.007 0.000 3.014 154 T HA 0.064 4.413 4.350 -0.001 0.000 0.263 154 T C 1.639 176.333 174.700 -0.010 0.000 1.078 154 T CA 1.161 63.257 62.100 -0.007 0.000 1.135 154 T CB -0.225 68.639 68.868 -0.008 0.000 0.895 154 T HN 0.381 nan 8.240 nan 0.000 0.480 155 L N 0.802 122.015 121.223 -0.017 0.000 2.179 155 L HA 0.342 4.681 4.340 -0.001 0.000 0.208 155 L C 2.489 179.347 176.870 -0.020 0.000 1.096 155 L CA 1.297 56.121 54.840 -0.026 0.000 0.779 155 L CB -0.837 41.203 42.059 -0.031 0.000 0.922 155 L HN 0.080 nan 8.230 nan 0.000 0.443 156 R N -0.393 120.099 120.500 -0.013 0.000 2.115 156 R HA -0.073 4.266 4.340 -0.001 0.000 0.230 156 R C 2.112 178.407 176.300 -0.009 0.000 1.111 156 R CA 1.318 57.411 56.100 -0.011 0.000 0.976 156 R CB -0.119 30.176 30.300 -0.009 0.000 0.870 156 R HN 0.675 nan 8.270 nan 0.000 0.445 157 S N -0.718 114.981 115.700 -0.001 0.000 2.593 157 S HA 0.050 4.520 4.470 -0.001 0.000 0.217 157 S C 1.413 176.029 174.600 0.027 0.000 0.966 157 S CA -0.005 58.201 58.200 0.009 0.000 0.914 157 S CB 0.173 63.380 63.200 0.013 0.000 0.776 157 S HN 0.247 nan 8.310 nan 0.000 0.523 158 R N -0.402 120.112 120.500 0.023 0.000 2.290 158 R HA 0.344 4.683 4.340 -0.001 0.000 0.197 158 R C 0.044 176.375 176.300 0.052 0.000 0.913 158 R CA 0.033 56.169 56.100 0.059 0.000 1.040 158 R CB 0.024 30.352 30.300 0.047 0.000 0.992 158 R HN 0.367 nan 8.270 nan 0.000 0.500 159 C N 0.784 120.071 119.300 -0.021 0.000 2.335 159 C HA 0.449 4.909 4.460 -0.001 0.000 0.363 159 C C 0.377 175.210 174.990 -0.263 0.000 1.198 159 C CA -0.983 57.964 59.018 -0.119 0.000 2.279 159 C CB 1.182 28.879 27.740 -0.072 0.000 2.334 159 C HN 0.395 nan 8.230 nan 0.000 0.559 160 R N 0.884 121.069 120.500 -0.525 0.000 2.474 160 R HA 0.705 5.044 4.340 -0.001 0.000 0.295 160 R C -1.229 174.980 176.300 -0.153 0.000 0.980 160 R CA -0.426 55.419 56.100 -0.425 0.000 0.934 160 R CB 0.597 30.484 30.300 -0.689 0.000 1.101 160 R HN 0.598 nan 8.270 nan 0.000 0.469 161 L N 3.389 124.578 121.223 -0.058 0.000 2.292 161 L HA 0.368 4.707 4.340 -0.001 0.000 0.284 161 L C -1.094 175.844 176.870 0.113 0.000 1.065 161 L CA -0.153 54.704 54.840 0.028 0.000 0.806 161 L CB 0.972 43.035 42.059 0.007 0.000 1.175 161 L HN 0.848 nan 8.230 nan 0.000 0.431 162 H N 3.491 122.606 119.070 0.076 0.000 2.589 162 H HA 0.374 4.929 4.556 -0.001 0.000 0.351 162 H C -1.752 173.689 175.328 0.188 0.000 1.074 162 H CA -0.609 55.506 56.048 0.110 0.000 1.203 162 H CB 1.089 30.911 29.762 0.101 0.000 1.558 162 H HN 0.548 nan 8.280 nan 0.000 0.522 163 Y N 5.665 125.745 120.300 -0.366 0.000 2.335 163 Y HA 0.325 4.874 4.550 -0.001 0.000 0.339 163 Y C -1.365 174.452 175.900 -0.139 0.000 0.987 163 Y CA -1.568 56.433 58.100 -0.166 0.000 1.140 163 Y CB 0.791 39.163 38.460 -0.145 0.000 1.173 163 Y HN 0.663 nan 8.280 nan 0.000 0.486 164 L N 6.992 128.188 121.223 -0.044 0.000 2.422 164 L HA 0.543 4.882 4.340 -0.001 0.000 0.256 164 L C 0.090 176.635 176.870 -0.541 0.000 1.202 164 L CA -0.254 54.498 54.840 -0.147 0.000 1.119 164 L CB -0.764 41.359 42.059 0.107 0.000 1.383 164 L HN 0.779 nan 8.230 nan 0.000 0.411 165 A N 5.266 127.512 122.820 -0.957 0.000 2.440 165 A HA 0.579 4.898 4.320 -0.001 0.000 0.251 165 A C -2.232 175.109 177.584 -0.405 0.000 1.089 165 A CA -0.888 50.632 52.037 -0.862 0.000 0.779 165 A CB -0.518 18.040 19.000 -0.736 0.000 1.022 165 A HN 0.508 nan 8.150 nan 0.000 0.492 166 P HA 0.375 nan 4.420 nan 0.000 0.274 166 P C -2.544 174.554 177.300 -0.336 0.000 1.231 166 P CA -1.195 61.679 63.100 -0.377 0.000 0.790 166 P CB -0.192 31.339 31.700 -0.280 0.000 0.951 167 P HA 0.165 nan 4.420 nan 0.000 0.269 167 P C -2.302 174.911 177.300 -0.145 0.000 1.215 167 P CA -0.947 62.006 63.100 -0.245 0.000 0.780 167 P CB -1.275 30.341 31.700 -0.139 0.000 0.898 168 P HA -0.142 nan 4.420 nan 0.000 0.266 168 P C 1.076 178.386 177.300 0.016 0.000 1.162 168 P CA 0.637 63.726 63.100 -0.019 0.000 0.758 168 P CB 0.385 32.088 31.700 0.005 0.000 0.774 169 E N 1.738 121.941 120.200 0.004 0.000 2.058 169 E HA -0.323 4.026 4.350 -0.001 0.000 0.194 169 E C 1.705 178.325 176.600 0.032 0.000 0.997 169 E CA 1.288 57.692 56.400 0.006 0.000 0.801 169 E CB -0.019 29.686 29.700 0.008 0.000 0.746 169 E HN 0.364 nan 8.360 nan 0.000 0.450 170 Q N -0.121 119.709 119.800 0.051 0.000 2.045 170 Q HA -0.249 4.090 4.340 -0.001 0.000 0.206 170 Q C 1.875 177.936 176.000 0.102 0.000 0.991 170 Q CA 2.045 57.888 55.803 0.066 0.000 0.851 170 Q CB -0.796 27.985 28.738 0.071 0.000 0.911 170 Q HN 0.444 nan 8.270 nan 0.000 0.418 171 Y N -0.027 120.278 120.300 0.008 0.000 2.151 171 Y HA -0.267 4.283 4.550 -0.001 0.000 0.284 171 Y C 2.028 177.971 175.900 0.073 0.000 1.166 171 Y CA 2.012 60.135 58.100 0.037 0.000 1.163 171 Y CB -0.783 37.678 38.460 0.000 0.000 0.974 171 Y HN 0.205 nan 8.280 nan 0.000 0.511 172 A N -1.270 121.551 122.820 0.002 0.000 1.969 172 A HA -0.082 4.237 4.320 -0.001 0.000 0.218 172 A C 2.314 179.906 177.584 0.015 0.000 1.169 172 A CA 1.722 53.728 52.037 -0.052 0.000 0.635 172 A CB -1.064 17.883 19.000 -0.088 0.000 0.810 172 A HN 0.322 nan 8.150 nan 0.000 0.445 173 V N -0.464 119.448 119.914 -0.003 0.000 2.407 173 V HA -0.153 3.966 4.120 -0.001 0.000 0.245 173 V C 2.663 178.734 176.094 -0.039 0.000 1.041 173 V CA 2.247 64.540 62.300 -0.013 0.000 1.040 173 V CB -1.129 30.690 31.823 -0.007 0.000 0.671 173 V HN 0.582 nan 8.190 nan 0.000 0.455 174 T N -0.410 114.122 114.554 -0.037 0.000 2.788 174 T HA -0.246 4.103 4.350 -0.001 0.000 0.268 174 T C 1.594 176.258 174.700 -0.060 0.000 1.044 174 T CA 1.615 63.685 62.100 -0.050 0.000 1.139 174 T CB -0.381 68.474 68.868 -0.021 0.000 0.867 174 T HN 0.725 nan 8.240 nan 0.000 0.454 175 W N 1.825 122.961 121.300 -0.274 0.000 2.318 175 W HA -0.142 4.517 4.660 -0.002 0.000 0.313 175 W C 1.616 178.070 176.519 -0.108 0.000 1.221 175 W CA 0.958 58.177 57.345 -0.210 0.000 1.266 175 W CB -0.508 28.831 29.460 -0.201 0.000 1.150 175 W HN 0.241 nan 8.180 nan 0.000 0.496 176 L N 1.376 122.495 121.223 -0.173 0.000 2.072 176 L HA -0.230 4.109 4.340 -0.001 0.000 0.205 176 L C 2.836 179.506 176.870 -0.334 0.000 1.079 176 L CA 1.741 56.413 54.840 -0.281 0.000 0.752 176 L CB -0.964 41.021 42.059 -0.122 0.000 0.906 176 L HN -0.040 nan 8.230 nan 0.000 0.436 177 S N -0.511 115.041 115.700 -0.247 0.000 2.465 177 S HA -0.256 4.213 4.470 -0.001 0.000 0.241 177 S C 1.910 176.361 174.600 -0.248 0.000 1.000 177 S CA 1.070 59.132 58.200 -0.230 0.000 0.964 177 S CB -0.447 62.660 63.200 -0.155 0.000 0.763 177 S HN 0.421 nan 8.310 nan 0.000 0.512 178 R N 0.493 120.807 120.500 -0.310 0.000 2.312 178 R HA 0.156 4.496 4.340 -0.001 0.000 0.205 178 R C 1.225 177.299 176.300 -0.376 0.000 0.904 178 R CA 0.287 56.199 56.100 -0.313 0.000 1.052 178 R CB 0.239 30.355 30.300 -0.306 0.000 1.014 178 R HN 0.387 nan 8.270 nan 0.000 0.503 179 E N -0.273 119.662 120.200 -0.440 0.000 2.330 179 E HA 0.096 4.446 4.350 -0.001 0.000 0.200 179 E C 0.259 176.687 176.600 -0.288 0.000 0.922 179 E CA 0.438 56.611 56.400 -0.378 0.000 0.935 179 E CB 1.031 30.465 29.700 -0.443 0.000 0.917 179 E HN 0.022 nan 8.360 nan 0.000 0.491 180 V N 0.987 120.693 119.914 -0.348 0.000 3.102 180 V HA 0.404 4.523 4.120 -0.001 0.000 0.312 180 V C -0.197 175.677 176.094 -0.366 0.000 1.135 180 V CA -1.089 60.986 62.300 -0.375 0.000 1.022 180 V CB 1.785 33.248 31.823 -0.600 0.000 1.056 180 V HN 0.108 nan 8.190 nan 0.000 0.436 181 T N 0.779 115.143 114.554 -0.316 0.000 2.874 181 T HA 0.782 5.131 4.350 -0.001 0.000 0.321 181 T C -0.519 174.008 174.700 -0.288 0.000 1.075 181 T CA -0.518 61.426 62.100 -0.259 0.000 0.966 181 T CB 0.442 69.209 68.868 -0.170 0.000 1.001 181 T HN 0.387 nan 8.240 nan 0.000 0.476 182 M N 1.939 121.338 119.600 -0.335 0.000 2.704 182 M HA 0.533 5.012 4.480 -0.001 0.000 0.284 182 M C 0.302 176.481 176.300 -0.203 0.000 1.275 182 M CA -0.879 54.228 55.300 -0.322 0.000 0.811 182 M CB 2.147 34.386 32.600 -0.602 0.000 1.741 182 M HN 0.746 nan 8.290 nan 0.000 0.458 183 S N 0.524 116.153 115.700 -0.118 0.000 2.579 183 S HA 0.153 4.622 4.470 -0.001 0.000 0.275 183 S C 0.797 175.356 174.600 -0.068 0.000 1.345 183 S CA -0.288 57.874 58.200 -0.062 0.000 1.031 183 S CB 0.923 64.120 63.200 -0.005 0.000 0.892 183 S HN 0.603 nan 8.310 nan 0.000 0.529 184 Q N 0.863 120.633 119.800 -0.049 0.000 2.096 184 Q HA -0.157 4.182 4.340 -0.001 0.000 0.204 184 Q C 1.377 177.373 176.000 -0.006 0.000 0.982 184 Q CA 1.789 57.568 55.803 -0.039 0.000 0.850 184 Q CB -0.536 28.186 28.738 -0.028 0.000 0.901 184 Q HN 0.782 nan 8.270 nan 0.000 0.422 185 D N 0.310 120.718 120.400 0.014 0.000 2.123 185 D HA -0.128 4.512 4.640 -0.001 0.000 0.196 185 D C 1.714 178.065 176.300 0.085 0.000 0.992 185 D CA 1.349 55.376 54.000 0.044 0.000 0.833 185 D CB -0.105 40.723 40.800 0.046 0.000 0.954 185 D HN 0.242 nan 8.370 nan 0.000 0.455 186 A N 0.849 123.726 122.820 0.095 0.000 1.834 186 A HA -0.176 4.143 4.320 -0.001 0.000 0.216 186 A C 2.406 180.083 177.584 0.155 0.000 1.203 186 A CA 1.314 53.451 52.037 0.167 0.000 0.621 186 A CB -1.048 17.998 19.000 0.076 0.000 0.841 186 A HN 0.232 nan 8.150 nan 0.000 0.446 187 L N -1.216 120.038 121.223 0.051 0.000 1.987 187 L HA -0.291 4.048 4.340 -0.001 0.000 0.230 187 L C 2.535 179.472 176.870 0.112 0.000 1.089 187 L CA 1.794 56.674 54.840 0.066 0.000 0.802 187 L CB -0.994 41.028 42.059 -0.062 0.000 0.905 187 L HN 0.448 nan 8.230 nan 0.000 0.441 188 L N -0.004 121.259 121.223 0.066 0.000 2.085 188 L HA -0.298 4.041 4.340 -0.001 0.000 0.218 188 L C 2.562 179.487 176.870 0.092 0.000 1.080 188 L CA 2.383 57.262 54.840 0.065 0.000 0.776 188 L CB -1.088 40.999 42.059 0.046 0.000 0.891 188 L HN 0.333 nan 8.230 nan 0.000 0.437 189 A N -1.340 121.559 122.820 0.131 0.000 1.872 189 A HA 0.043 4.363 4.320 -0.001 0.000 0.214 189 A C 2.448 180.127 177.584 0.158 0.000 1.187 189 A CA 1.708 53.828 52.037 0.138 0.000 0.614 189 A CB -1.100 18.003 19.000 0.171 0.000 0.826 189 A HN 0.539 nan 8.150 nan 0.000 0.442 190 A N -0.247 122.705 122.820 0.221 0.000 1.892 190 A HA -0.177 4.142 4.320 -0.001 0.000 0.218 190 A C 2.169 179.829 177.584 0.127 0.000 1.188 190 A CA 1.943 54.078 52.037 0.163 0.000 0.631 190 A CB -0.769 18.196 19.000 -0.058 0.000 0.822 190 A HN 0.746 nan 8.150 nan 0.000 0.447 191 L N -0.995 120.300 121.223 0.121 0.000 2.131 191 L HA -0.095 4.244 4.340 -0.001 0.000 0.210 191 L C 2.413 179.329 176.870 0.077 0.000 1.092 191 L CA 2.043 56.935 54.840 0.086 0.000 0.759 191 L CB -0.286 41.810 42.059 0.061 0.000 0.903 191 L HN 0.343 nan 8.230 nan 0.000 0.435 192 R N -1.504 119.047 120.500 0.086 0.000 2.210 192 R HA 0.104 4.443 4.340 -0.001 0.000 0.203 192 R C 2.148 178.517 176.300 0.115 0.000 1.010 192 R CA 0.557 56.706 56.100 0.081 0.000 1.008 192 R CB -0.094 30.246 30.300 0.065 0.000 0.923 192 R HN 0.340 nan 8.270 nan 0.000 0.469 193 L N -0.380 120.924 121.223 0.135 0.000 2.131 193 L HA -0.100 4.240 4.340 -0.001 0.000 0.210 193 L C 1.276 178.317 176.870 0.284 0.000 1.092 193 L CA 1.116 56.085 54.840 0.215 0.000 0.759 193 L CB -0.004 42.161 42.059 0.176 0.000 0.903 193 L HN 0.026 nan 8.230 nan 0.000 0.435 194 S N -0.436 115.372 115.700 0.180 0.000 2.622 194 S HA 0.349 4.819 4.470 -0.001 0.000 0.236 194 S C 1.132 175.782 174.600 0.084 0.000 0.956 194 S CA 0.370 58.653 58.200 0.138 0.000 0.971 194 S CB 0.278 63.546 63.200 0.115 0.000 0.782 194 S HN 0.422 nan 8.310 nan 0.000 0.468 195 A N 0.263 123.139 122.820 0.093 0.000 2.790 195 A HA -0.108 4.212 4.320 -0.001 0.000 0.277 195 A C 1.572 179.169 177.584 0.023 0.000 1.435 195 A CA 1.185 53.258 52.037 0.061 0.000 0.877 195 A CB -2.011 17.019 19.000 0.050 0.000 1.007 195 A HN 1.526 nan 8.150 nan 0.000 0.613 196 G N -2.607 106.196 108.800 0.005 0.000 2.238 196 G HA2 0.085 4.044 3.960 -0.001 0.000 0.217 196 G HA3 0.085 4.044 3.960 -0.001 0.000 0.217 196 G C 0.619 175.446 174.900 -0.121 0.000 0.996 196 G CA 1.031 46.102 45.100 -0.049 0.000 0.632 196 G HN 2.291 nan 8.290 nan 0.000 0.503 197 S N 3.171 118.814 115.700 -0.095 0.000 2.429 197 S HA 0.566 5.035 4.470 -0.001 0.000 0.292 197 S C -1.692 172.820 174.600 -0.146 0.000 1.183 197 S CA -0.619 57.487 58.200 -0.158 0.000 1.088 197 S CB 0.810 63.974 63.200 -0.059 0.000 1.018 197 S HN 0.258 nan 8.310 nan 0.000 0.511 198 P HA 0.327 nan 4.420 nan 0.000 0.272 198 P C 1.258 178.563 177.300 0.008 0.000 1.240 198 P CA 0.561 63.606 63.100 -0.091 0.000 0.791 198 P CB 0.308 31.891 31.700 -0.195 0.000 0.978 199 G N 0.788 109.700 108.800 0.188 0.000 2.779 199 G HA2 -0.415 3.545 3.960 -0.001 0.000 0.230 199 G HA3 -0.415 3.545 3.960 -0.001 0.000 0.230 199 G C 1.379 176.376 174.900 0.161 0.000 1.243 199 G CA 0.833 46.050 45.100 0.195 0.000 0.769 199 G HN 0.695 nan 8.290 nan 0.000 0.516 200 A N 0.848 123.725 122.820 0.095 0.000 1.902 200 A HA 0.358 4.678 4.320 -0.001 0.000 0.217 200 A C 2.919 180.579 177.584 0.126 0.000 1.181 200 A CA 3.342 55.446 52.037 0.112 0.000 0.623 200 A CB -1.027 18.020 19.000 0.079 0.000 0.818 200 A HN 1.975 nan 8.150 nan 0.000 0.443 201 A N -0.201 122.690 122.820 0.118 0.000 1.834 201 A HA -0.142 4.177 4.320 -0.001 0.000 0.216 201 A C 2.197 179.901 177.584 0.199 0.000 1.203 201 A CA 1.594 53.716 52.037 0.140 0.000 0.621 201 A CB -1.013 18.078 19.000 0.153 0.000 0.841 201 A HN 0.645 nan 8.150 nan 0.000 0.446 202 L N -0.706 120.674 121.223 0.262 0.000 2.103 202 L HA -0.297 4.042 4.340 -0.001 0.000 0.215 202 L C 2.777 179.811 176.870 0.273 0.000 1.080 202 L CA 1.667 56.694 54.840 0.312 0.000 0.764 202 L CB -0.322 41.896 42.059 0.265 0.000 0.890 202 L HN 0.468 nan 8.230 nan 0.000 0.435 203 A N -0.487 122.458 122.820 0.207 0.000 1.972 203 A HA -0.190 4.129 4.320 -0.001 0.000 0.219 203 A C 2.121 179.790 177.584 0.142 0.000 1.169 203 A CA 1.515 53.657 52.037 0.176 0.000 0.635 203 A CB -0.633 18.468 19.000 0.168 0.000 0.810 203 A HN 0.508 nan 8.150 nan 0.000 0.446 204 L N -1.980 119.287 121.223 0.074 0.000 2.083 204 L HA -0.174 4.165 4.340 -0.001 0.000 0.209 204 L C 2.222 179.036 176.870 -0.094 0.000 1.083 204 L CA 1.272 56.105 54.840 -0.011 0.000 0.752 204 L CB -0.471 41.505 42.059 -0.140 0.000 0.899 204 L HN 0.429 nan 8.230 nan 0.000 0.433 205 F N -0.705 119.261 119.950 0.026 0.000 2.456 205 F HA -0.105 4.421 4.527 -0.001 0.000 0.298 205 F C 2.582 178.390 175.800 0.012 0.000 1.104 205 F CA 0.710 58.668 58.000 -0.070 0.000 1.435 205 F CB -0.360 38.510 39.000 -0.218 0.000 1.078 205 F HN 0.091 nan 8.300 nan 0.000 0.546 206 Q N 0.205 120.123 119.800 0.196 0.000 2.123 206 Q HA 0.066 4.405 4.340 -0.001 0.000 0.196 206 Q C 1.984 178.062 176.000 0.129 0.000 0.958 206 Q CA 0.852 56.744 55.803 0.148 0.000 0.841 206 Q CB -0.561 28.259 28.738 0.138 0.000 0.915 206 Q HN 0.430 nan 8.270 nan 0.000 0.455 207 G N 0.842 109.724 108.800 0.136 0.000 2.441 207 G HA2 -0.126 3.833 3.960 -0.001 0.000 0.258 207 G HA3 -0.126 3.833 3.960 -0.001 0.000 0.258 207 G C 0.082 175.056 174.900 0.124 0.000 1.487 207 G CA -0.061 45.114 45.100 0.126 0.000 1.058 207 G HN 0.087 nan 8.290 nan 0.000 0.552 208 D N -0.730 119.740 120.400 0.116 0.000 2.340 208 D HA 0.032 4.672 4.640 -0.001 0.000 0.220 208 D C 2.068 178.439 176.300 0.119 0.000 1.039 208 D CA -0.132 53.929 54.000 0.102 0.000 0.866 208 D CB 0.049 40.899 40.800 0.083 0.000 0.913 208 D HN 0.142 nan 8.370 nan 0.000 0.523 209 N N -0.015 118.780 118.700 0.159 0.000 2.028 209 N HA -0.172 4.567 4.740 -0.001 0.000 0.194 209 N C 1.736 177.349 175.510 0.171 0.000 1.050 209 N CA 0.698 53.883 53.050 0.225 0.000 0.848 209 N CB -0.561 38.082 38.487 0.261 0.000 1.038 209 N HN 0.382 nan 8.380 nan 0.000 0.423 210 W N 2.278 123.520 121.300 -0.098 0.000 2.342 210 W HA -0.172 4.488 4.660 -0.001 0.000 0.297 210 W C 1.888 178.327 176.519 -0.133 0.000 1.213 210 W CA 1.165 58.378 57.345 -0.219 0.000 1.251 210 W CB -0.154 29.177 29.460 -0.214 0.000 1.136 210 W HN 0.312 nan 8.180 nan 0.000 0.526 211 Q N -0.346 119.522 119.800 0.114 0.000 2.234 211 Q HA -0.176 4.163 4.340 -0.001 0.000 0.206 211 Q C 2.287 178.257 176.000 -0.050 0.000 0.980 211 Q CA 1.772 57.595 55.803 0.033 0.000 0.869 211 Q CB -0.205 28.573 28.738 0.066 0.000 0.912 211 Q HN 0.245 nan 8.270 nan 0.000 0.436 212 A N 0.105 122.906 122.820 -0.032 0.000 1.984 212 A HA -0.068 4.251 4.320 -0.001 0.000 0.214 212 A C 1.859 179.437 177.584 -0.010 0.000 1.173 212 A CA 0.663 52.707 52.037 0.011 0.000 0.673 212 A CB -0.213 18.843 19.000 0.092 0.000 0.830 212 A HN 0.219 nan 8.150 nan 0.000 0.453 213 R N 0.252 120.572 120.500 -0.300 0.000 2.073 213 R HA -0.157 4.182 4.340 -0.001 0.000 0.234 213 R C 1.916 177.938 176.300 -0.463 0.000 1.134 213 R CA 1.934 57.641 56.100 -0.655 0.000 0.952 213 R CB -0.339 29.076 30.300 -1.475 0.000 0.850 213 R HN 0.596 nan 8.270 nan 0.000 0.433 214 E N -0.963 118.958 120.200 -0.464 0.000 2.209 214 E HA -0.162 4.188 4.350 -0.001 0.000 0.196 214 E C 1.516 178.007 176.600 -0.181 0.000 0.993 214 E CA 1.781 57.998 56.400 -0.306 0.000 0.819 214 E CB 0.141 29.710 29.700 -0.218 0.000 0.745 214 E HN 0.464 nan 8.360 nan 0.000 0.477 215 T N 0.860 115.331 114.554 -0.138 0.000 2.851 215 T HA -0.110 4.239 4.350 -0.001 0.000 0.262 215 T C 1.696 176.349 174.700 -0.079 0.000 1.043 215 T CA 0.437 62.484 62.100 -0.087 0.000 1.140 215 T CB -0.142 68.692 68.868 -0.057 0.000 0.872 215 T HN 0.052 nan 8.240 nan 0.000 0.446 216 L N 1.254 122.441 121.223 -0.060 0.000 2.012 216 L HA -0.056 4.283 4.340 -0.001 0.000 0.210 216 L C 2.475 179.293 176.870 -0.086 0.000 1.073 216 L CA 1.453 56.271 54.840 -0.036 0.000 0.748 216 L CB -1.066 41.028 42.059 0.058 0.000 0.891 216 L HN 0.327 nan 8.230 nan 0.000 0.431 217 C N -1.312 117.910 119.300 -0.130 0.000 2.425 217 C HA -0.143 4.316 4.460 -0.001 0.000 0.277 217 C C 2.731 177.653 174.990 -0.114 0.000 1.280 217 C CA 0.668 59.603 59.018 -0.137 0.000 1.744 217 C CB -0.718 26.915 27.740 -0.179 0.000 1.989 217 C HN 0.590 nan 8.230 nan 0.000 0.491 218 Q N 1.089 120.826 119.800 -0.105 0.000 2.020 218 Q HA -0.065 4.274 4.340 -0.001 0.000 0.202 218 Q C 2.380 178.335 176.000 -0.075 0.000 0.982 218 Q CA 2.267 58.020 55.803 -0.083 0.000 0.838 218 Q CB -0.569 28.122 28.738 -0.079 0.000 0.899 218 Q HN 0.635 nan 8.270 nan 0.000 0.423 219 A N -0.214 122.554 122.820 -0.087 0.000 1.902 219 A HA -0.165 4.154 4.320 -0.001 0.000 0.217 219 A C 1.987 179.513 177.584 -0.096 0.000 1.181 219 A CA 1.394 53.379 52.037 -0.086 0.000 0.623 219 A CB -0.783 18.158 19.000 -0.099 0.000 0.818 219 A HN 0.409 nan 8.150 nan 0.000 0.443 220 L N -0.134 121.000 121.223 -0.148 0.000 2.017 220 L HA -0.101 4.238 4.340 -0.001 0.000 0.208 220 L C 2.761 179.502 176.870 -0.215 0.000 1.073 220 L CA 2.066 56.760 54.840 -0.244 0.000 0.745 220 L CB -0.888 41.055 42.059 -0.194 0.000 0.894 220 L HN 0.375 nan 8.230 nan 0.000 0.432 221 A N -2.033 120.710 122.820 -0.130 0.000 2.139 221 A HA -0.299 4.020 4.320 -0.001 0.000 0.221 221 A C 2.174 179.707 177.584 -0.085 0.000 1.159 221 A CA 2.044 54.018 52.037 -0.105 0.000 0.662 221 A CB -0.940 18.019 19.000 -0.068 0.000 0.796 221 A HN 0.697 nan 8.150 nan 0.000 0.463 222 Y N -0.434 119.746 120.300 -0.200 0.000 2.464 222 Y HA 0.053 4.602 4.550 -0.002 0.000 0.288 222 Y C 2.474 178.241 175.900 -0.222 0.000 1.133 222 Y CA 1.141 59.134 58.100 -0.178 0.000 1.223 222 Y CB 0.025 38.402 38.460 -0.139 0.000 1.187 222 Y HN 0.230 nan 8.280 nan 0.000 0.539 223 S N -0.019 115.530 115.700 -0.251 0.000 2.383 223 S HA -0.160 4.309 4.470 -0.001 0.000 0.227 223 S C 1.993 176.273 174.600 -0.533 0.000 1.026 223 S CA 1.263 59.174 58.200 -0.482 0.000 0.981 223 S CB -0.648 62.118 63.200 -0.722 0.000 0.818 223 S HN 0.308 nan 8.310 nan 0.000 0.472 224 V N 3.031 122.661 119.914 -0.473 0.000 2.214 224 V HA -0.156 3.963 4.120 -0.001 0.000 0.247 224 V C -0.597 175.373 176.094 -0.207 0.000 1.051 224 V CA 2.040 64.206 62.300 -0.225 0.000 1.003 224 V CB -1.675 30.036 31.823 -0.188 0.000 0.635 224 V HN 0.327 nan 8.190 nan 0.000 0.447 225 P HA -0.123 nan 4.420 nan 0.000 0.216 225 P C 1.869 179.029 177.300 -0.233 0.000 1.150 225 P CA 2.131 64.973 63.100 -0.430 0.000 0.837 225 P CB -0.154 31.289 31.700 -0.428 0.000 0.786 226 S N -2.409 113.087 115.700 -0.340 0.000 2.501 226 S HA 0.251 4.720 4.470 -0.001 0.000 0.220 226 S C 1.714 176.256 174.600 -0.097 0.000 0.997 226 S CA 0.512 58.541 58.200 -0.286 0.000 0.919 226 S CB -1.107 61.725 63.200 -0.613 0.000 0.778 226 S HN 0.275 nan 8.310 nan 0.000 0.523 227 G N 1.400 110.204 108.800 0.007 0.000 2.153 227 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.252 227 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.252 227 G C -0.267 174.801 174.900 0.280 0.000 0.994 227 G CA 0.246 45.480 45.100 0.224 0.000 0.698 227 G HN 0.608 nan 8.290 nan 0.000 0.521 228 D N -0.503 119.979 120.400 0.136 0.000 2.479 228 D HA 0.419 5.058 4.640 -0.001 0.000 0.218 228 D C 0.762 177.195 176.300 0.222 0.000 1.131 228 D CA -0.769 53.364 54.000 0.222 0.000 0.916 228 D CB 0.029 40.985 40.800 0.261 0.000 1.022 228 D HN 0.306 nan 8.370 nan 0.000 0.515 229 W N 2.174 123.552 121.300 0.129 0.000 2.996 229 W HA 0.061 4.720 4.660 -0.001 0.000 0.270 229 W C 1.588 178.194 176.519 0.145 0.000 1.280 229 W CA -0.365 57.050 57.345 0.117 0.000 1.549 229 W CB -0.500 29.016 29.460 0.093 0.000 1.079 229 W HN 0.482 nan 8.180 nan 0.000 0.629 230 Y N 1.512 121.955 120.300 0.238 0.000 2.333 230 Y HA -0.234 4.316 4.550 0.000 0.000 0.290 230 Y C 2.550 178.513 175.900 0.104 0.000 1.144 230 Y CA 1.625 59.812 58.100 0.144 0.000 1.228 230 Y CB -0.751 37.772 38.460 0.105 0.000 0.985 230 Y HN -0.078 nan 8.280 nan 0.000 0.542 231 S N 0.176 115.892 115.700 0.027 0.000 2.420 231 S HA -0.219 4.250 4.470 -0.001 0.000 0.237 231 S C 1.911 176.437 174.600 -0.124 0.000 1.023 231 S CA 1.632 59.783 58.200 -0.083 0.000 0.991 231 S CB -0.807 62.430 63.200 0.060 0.000 0.792 231 S HN 0.603 nan 8.310 nan 0.000 0.488 232 L N 0.440 121.629 121.223 -0.058 0.000 2.353 232 L HA -0.032 4.307 4.340 -0.001 0.000 0.220 232 L C 2.447 179.276 176.870 -0.068 0.000 1.133 232 L CA 0.428 55.238 54.840 -0.051 0.000 0.798 232 L CB -0.738 41.332 42.059 0.018 0.000 0.922 232 L HN 0.363 nan 8.230 nan 0.000 0.445 233 L N 0.916 122.055 121.223 -0.140 0.000 1.990 233 L HA -0.243 4.097 4.340 -0.001 0.000 0.213 233 L C 2.753 179.570 176.870 -0.088 0.000 1.072 233 L CA 2.260 57.026 54.840 -0.124 0.000 0.755 233 L CB -0.906 41.005 42.059 -0.246 0.000 0.889 233 L HN 0.197 nan 8.230 nan 0.000 0.432 234 A N -0.741 122.007 122.820 -0.119 0.000 1.917 234 A HA -0.193 4.126 4.320 -0.001 0.000 0.219 234 A C 2.346 179.907 177.584 -0.038 0.000 1.182 234 A CA 2.250 54.243 52.037 -0.073 0.000 0.633 234 A CB -1.208 17.738 19.000 -0.089 0.000 0.819 234 A HN 0.609 nan 8.150 nan 0.000 0.448 235 A N -1.441 121.352 122.820 -0.046 0.000 2.167 235 A HA 0.318 4.637 4.320 -0.001 0.000 0.214 235 A C 1.938 179.512 177.584 -0.016 0.000 1.151 235 A CA 1.103 53.123 52.037 -0.029 0.000 0.735 235 A CB -0.290 18.690 19.000 -0.034 0.000 0.802 235 A HN 0.470 nan 8.150 nan 0.000 0.467 236 L N -1.414 119.805 121.223 -0.008 0.000 2.467 236 L HA 0.147 4.486 4.340 -0.001 0.000 0.213 236 L C 0.702 177.586 176.870 0.024 0.000 1.053 236 L CA -0.116 54.722 54.840 -0.002 0.000 0.847 236 L CB -0.130 41.936 42.059 0.012 0.000 1.075 236 L HN 0.241 nan 8.230 nan 0.000 0.479 237 N N 1.462 120.180 118.700 0.029 0.000 2.400 237 N HA 0.049 4.788 4.740 -0.001 0.000 0.267 237 N C -0.779 174.791 175.510 0.100 0.000 1.208 237 N CA 0.624 53.699 53.050 0.041 0.000 0.951 237 N CB -0.272 38.225 38.487 0.015 0.000 1.227 237 N HN 0.213 nan 8.380 nan 0.000 0.488 238 H N 1.411 120.459 119.070 -0.035 0.000 2.935 238 H HA 0.044 4.599 4.556 -0.002 0.000 0.297 238 H C -0.175 175.129 175.328 -0.040 0.000 1.423 238 H CA -0.356 55.672 56.048 -0.033 0.000 1.161 238 H CB 0.949 30.689 29.762 -0.036 0.000 1.841 238 H HN 0.526 nan 8.280 nan 0.000 0.506 239 E N 0.619 120.640 120.200 -0.299 0.000 2.208 239 E HA -0.076 4.273 4.350 -0.001 0.000 0.193 239 E C 0.304 176.950 176.600 0.077 0.000 0.988 239 E CA 0.492 56.835 56.400 -0.095 0.000 0.828 239 E CB 0.314 29.907 29.700 -0.179 0.000 0.763 239 E HN 0.432 nan 8.360 nan 0.000 0.478 240 Q N -0.011 119.987 119.800 0.330 0.000 2.344 240 Q HA 0.069 4.408 4.340 -0.001 0.000 0.212 240 Q C 1.392 177.353 176.000 -0.066 0.000 0.943 240 Q CA 0.370 56.234 55.803 0.101 0.000 0.955 240 Q CB 0.486 29.253 28.738 0.049 0.000 1.000 240 Q HN 0.295 nan 8.270 nan 0.000 0.488 241 A N 1.649 124.458 122.820 -0.020 0.000 1.940 241 A HA -0.140 4.180 4.320 -0.001 0.000 0.219 241 A C -0.469 177.044 177.584 -0.118 0.000 1.176 241 A CA 1.082 53.077 52.037 -0.069 0.000 0.631 241 A CB -1.136 17.851 19.000 -0.022 0.000 0.814 241 A HN 0.290 nan 8.150 nan 0.000 0.446 242 P HA -0.100 nan 4.420 nan 0.000 0.217 242 P C 1.760 178.972 177.300 -0.147 0.000 1.150 242 P CA 1.856 64.902 63.100 -0.090 0.000 0.832 242 P CB -0.077 31.583 31.700 -0.067 0.000 0.787 243 A N 0.072 122.742 122.820 -0.250 0.000 1.873 243 A HA -0.195 4.124 4.320 -0.001 0.000 0.215 243 A C 2.236 179.307 177.584 -0.854 0.000 1.186 243 A CA 1.454 53.233 52.037 -0.430 0.000 0.616 243 A CB -1.053 17.669 19.000 -0.463 0.000 0.823 243 A HN 0.055 nan 8.150 nan 0.000 0.442 244 R N -0.553 119.398 120.500 -0.915 0.000 2.081 244 R HA -0.018 4.321 4.340 -0.001 0.000 0.235 244 R C 2.081 178.205 176.300 -0.293 0.000 1.131 244 R CA 1.322 56.894 56.100 -0.880 0.000 0.960 244 R CB -0.590 29.399 30.300 -0.518 0.000 0.856 244 R HN 0.475 nan 8.270 nan 0.000 0.436 245 L N -0.274 120.846 121.223 -0.172 0.000 2.042 245 L HA -0.247 4.093 4.340 -0.001 0.000 0.210 245 L C 2.636 179.525 176.870 0.031 0.000 1.076 245 L CA 1.660 56.484 54.840 -0.026 0.000 0.749 245 L CB -0.506 41.550 42.059 -0.006 0.000 0.893 245 L HN 0.296 nan 8.230 nan 0.000 0.432 246 H N -1.132 117.883 119.070 -0.091 0.000 2.421 246 H HA -0.221 4.334 4.556 -0.002 0.000 0.298 246 H C 1.867 177.277 175.328 0.135 0.000 1.087 246 H CA 1.692 57.740 56.048 0.000 0.000 1.330 246 H CB -0.058 29.689 29.762 -0.024 0.000 1.388 246 H HN 0.235 nan 8.280 nan 0.000 0.526 247 W N 0.278 121.480 121.300 -0.164 0.000 2.335 247 W HA -0.144 4.515 4.660 -0.001 0.000 0.311 247 W C 2.329 178.746 176.519 -0.169 0.000 1.213 247 W CA 0.886 58.098 57.345 -0.222 0.000 1.274 247 W CB -1.406 27.969 29.460 -0.142 0.000 1.148 247 W HN 0.336 nan 8.180 nan 0.000 0.498 248 L N 1.265 122.577 121.223 0.148 0.000 2.083 248 L HA -0.060 4.280 4.340 -0.001 0.000 0.209 248 L C 2.357 179.278 176.870 0.085 0.000 1.083 248 L CA 2.467 57.373 54.840 0.110 0.000 0.752 248 L CB -1.353 40.782 42.059 0.127 0.000 0.899 248 L HN -0.081 nan 8.230 nan 0.000 0.433 249 A N -0.967 121.885 122.820 0.053 0.000 1.883 249 A HA -0.263 4.056 4.320 -0.001 0.000 0.217 249 A C 2.371 179.963 177.584 0.014 0.000 1.186 249 A CA 2.608 54.674 52.037 0.048 0.000 0.624 249 A CB -1.399 17.643 19.000 0.070 0.000 0.822 249 A HN 0.628 nan 8.150 nan 0.000 0.444 250 T N -2.288 112.227 114.554 -0.065 0.000 3.023 250 T HA 0.081 4.430 4.350 -0.001 0.000 0.266 250 T C 1.781 176.473 174.700 -0.013 0.000 1.093 250 T CA 1.145 63.211 62.100 -0.057 0.000 1.129 250 T CB -0.395 68.395 68.868 -0.130 0.000 0.899 250 T HN 0.278 nan 8.240 nan 0.000 0.491 251 L N 0.057 121.281 121.223 0.001 0.000 2.044 251 L HA 0.131 4.470 4.340 -0.001 0.000 0.205 251 L C 2.732 179.631 176.870 0.048 0.000 1.075 251 L CA 1.031 55.880 54.840 0.015 0.000 0.747 251 L CB -0.475 41.591 42.059 0.012 0.000 0.903 251 L HN 0.240 nan 8.230 nan 0.000 0.435 252 L N -0.842 120.428 121.223 0.079 0.000 2.079 252 L HA -0.262 4.077 4.340 -0.001 0.000 0.210 252 L C 2.579 179.496 176.870 0.077 0.000 1.081 252 L CA 1.427 56.327 54.840 0.101 0.000 0.752 252 L CB -0.318 41.811 42.059 0.117 0.000 0.896 252 L HN 0.377 nan 8.230 nan 0.000 0.433 253 M N -0.784 118.852 119.600 0.059 0.000 2.349 253 M HA -0.136 4.343 4.480 -0.001 0.000 0.266 253 M C 1.460 177.792 176.300 0.052 0.000 1.076 253 M CA 1.476 56.810 55.300 0.057 0.000 1.126 253 M CB 0.009 32.637 32.600 0.047 0.000 1.392 253 M HN 0.083 nan 8.290 nan 0.000 0.440 254 D N 0.900 121.323 120.400 0.037 0.000 2.144 254 D HA -0.039 4.600 4.640 -0.001 0.000 0.200 254 D C 2.044 178.359 176.300 0.024 0.000 0.978 254 D CA 1.581 55.598 54.000 0.027 0.000 0.833 254 D CB -0.194 40.612 40.800 0.011 0.000 0.961 254 D HN 0.508 nan 8.370 nan 0.000 0.470 255 A N 0.758 123.592 122.820 0.024 0.000 1.908 255 A HA -0.134 4.185 4.320 -0.001 0.000 0.218 255 A C 2.330 179.926 177.584 0.021 0.000 1.181 255 A CA 0.873 52.908 52.037 -0.003 0.000 0.627 255 A CB -0.828 18.188 19.000 0.027 0.000 0.818 255 A HN 0.239 nan 8.150 nan 0.000 0.445 256 L N -1.059 120.224 121.223 0.101 0.000 2.191 256 L HA -0.174 4.165 4.340 -0.001 0.000 0.212 256 L C 2.486 179.489 176.870 0.222 0.000 1.103 256 L CA 1.381 56.332 54.840 0.186 0.000 0.769 256 L CB -0.246 41.909 42.059 0.160 0.000 0.908 256 L HN 0.427 nan 8.230 nan 0.000 0.438 257 K N -0.700 119.778 120.400 0.130 0.000 2.116 257 K HA -0.063 4.256 4.320 -0.001 0.000 0.203 257 K C 2.129 178.802 176.600 0.122 0.000 1.052 257 K CA 0.590 56.956 56.287 0.132 0.000 0.952 257 K CB 0.073 32.613 32.500 0.068 0.000 0.729 257 K HN 0.226 nan 8.250 nan 0.000 0.446 258 R N 0.014 120.538 120.500 0.040 0.000 2.148 258 R HA -0.055 4.284 4.340 -0.001 0.000 0.223 258 R C 1.808 178.085 176.300 -0.037 0.000 1.088 258 R CA 0.757 56.847 56.100 -0.016 0.000 0.985 258 R CB -0.119 30.137 30.300 -0.073 0.000 0.880 258 R HN 0.275 nan 8.270 nan 0.000 0.451 259 H N -0.643 118.425 119.070 -0.004 0.000 2.543 259 H HA -0.056 4.499 4.556 -0.001 0.000 0.286 259 H C 1.125 176.304 175.328 -0.247 0.000 1.037 259 H CA 1.049 57.023 56.048 -0.123 0.000 1.250 259 H CB 0.238 29.895 29.762 -0.176 0.000 1.373 259 H HN 0.330 nan 8.280 nan 0.000 0.580 260 H N -1.750 117.387 119.070 0.111 0.000 2.827 260 H HA 0.172 4.727 4.556 -0.002 0.000 0.269 260 H C 1.222 176.573 175.328 0.038 0.000 1.031 260 H CA 0.650 56.736 56.048 0.064 0.000 1.202 260 H CB 1.204 30.996 29.762 0.049 0.000 1.511 260 H HN 0.428 nan 8.280 nan 0.000 0.517 261 G N 1.538 110.411 108.800 0.121 0.000 2.160 261 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.244 261 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.244 261 G C 0.480 175.416 174.900 0.061 0.000 1.022 261 G CA 0.254 45.394 45.100 0.067 0.000 0.741 261 G HN 0.630 nan 8.290 nan 0.000 0.508 262 A N -0.371 122.493 122.820 0.073 0.000 2.445 262 A HA 0.808 5.127 4.320 -0.001 0.000 0.242 262 A C 1.694 179.298 177.584 0.032 0.000 1.075 262 A CA 0.956 53.023 52.037 0.050 0.000 0.777 262 A CB 0.405 19.435 19.000 0.049 0.000 1.013 262 A HN 1.798 nan 8.150 nan 0.000 0.493 263 A N 1.242 124.077 122.820 0.025 0.000 1.832 263 A HA -0.029 4.290 4.320 -0.001 0.000 0.214 263 A C 1.445 179.040 177.584 0.018 0.000 1.200 263 A CA 1.563 53.611 52.037 0.019 0.000 0.610 263 A CB -0.796 18.213 19.000 0.016 0.000 0.842 263 A HN 0.961 nan 8.150 nan 0.000 0.444 264 Q N 0.561 120.372 119.800 0.019 0.000 2.297 264 Q HA 0.418 4.757 4.340 -0.001 0.000 0.267 264 Q C -0.311 175.702 176.000 0.021 0.000 1.006 264 Q CA -0.296 55.519 55.803 0.020 0.000 0.896 264 Q CB 0.751 29.501 28.738 0.020 0.000 1.186 264 Q HN 0.546 nan 8.270 nan 0.000 0.392 265 V N 1.247 121.172 119.914 0.020 0.000 3.093 265 V HA 0.434 4.554 4.120 -0.001 0.000 0.320 265 V C 0.550 176.657 176.094 0.021 0.000 1.093 265 V CA -0.318 61.994 62.300 0.019 0.000 1.016 265 V CB 1.398 33.228 31.823 0.013 0.000 1.096 265 V HN 0.915 nan 8.190 nan 0.000 0.452 266 T N 1.294 115.860 114.554 0.019 0.000 2.866 266 T HA 0.045 4.394 4.350 -0.001 0.000 0.250 266 T C 0.885 175.594 174.700 0.016 0.000 1.033 266 T CA 1.638 63.752 62.100 0.023 0.000 1.145 266 T CB -0.397 68.484 68.868 0.021 0.000 0.866 266 T HN 0.844 nan 8.240 nan 0.000 0.434 267 N N 1.981 120.678 118.700 -0.005 0.000 3.254 267 N HA 0.182 4.921 4.740 -0.001 0.000 0.308 267 N C 0.924 176.433 175.510 -0.001 0.000 1.281 267 N CA -0.109 52.928 53.050 -0.021 0.000 1.212 267 N CB 0.118 38.566 38.487 -0.063 0.000 1.478 267 N HN 0.040 nan 8.380 nan 0.000 0.548 268 V N 0.500 120.428 119.914 0.023 0.000 2.439 268 V HA -0.295 3.824 4.120 -0.001 0.000 0.253 268 V C 2.031 178.144 176.094 0.033 0.000 1.074 268 V CA 2.078 64.395 62.300 0.029 0.000 1.076 268 V CB -0.387 31.460 31.823 0.040 0.000 0.664 268 V HN 0.702 nan 8.190 nan 0.000 0.461 269 D N 0.599 121.029 120.400 0.049 0.000 2.349 269 D HA -0.050 4.589 4.640 -0.001 0.000 0.215 269 D C 0.952 177.266 176.300 0.023 0.000 1.016 269 D CA 1.085 55.123 54.000 0.062 0.000 0.870 269 D CB 0.215 41.104 40.800 0.147 0.000 0.917 269 D HN 0.515 nan 8.370 nan 0.000 0.524 270 V N -1.796 118.111 119.914 -0.011 0.000 2.666 270 V HA 0.331 4.450 4.120 -0.001 0.000 0.306 270 V C -2.174 173.904 176.094 -0.027 0.000 1.156 270 V CA -1.245 61.035 62.300 -0.034 0.000 1.274 270 V CB 0.746 32.522 31.823 -0.078 0.000 1.536 270 V HN -0.155 nan 8.190 nan 0.000 0.640 271 P HA 0.080 nan 4.420 nan 0.000 0.233 271 P C 1.701 178.992 177.300 -0.015 0.000 1.167 271 P CA 1.420 64.513 63.100 -0.012 0.000 0.770 271 P CB 0.239 31.936 31.700 -0.005 0.000 0.837 272 G N 0.436 109.226 108.800 -0.017 0.000 2.403 272 G HA2 -0.193 3.766 3.960 -0.001 0.000 0.216 272 G HA3 -0.193 3.766 3.960 -0.001 0.000 0.216 272 G C 1.336 176.222 174.900 -0.022 0.000 1.154 272 G CA 0.323 45.413 45.100 -0.017 0.000 0.784 272 G HN 0.225 nan 8.290 nan 0.000 0.538 273 L N 0.886 122.088 121.223 -0.034 0.000 2.072 273 L HA 0.104 4.443 4.340 -0.001 0.000 0.205 273 L C 2.918 179.773 176.870 -0.025 0.000 1.079 273 L CA 1.129 55.944 54.840 -0.041 0.000 0.752 273 L CB -0.521 41.501 42.059 -0.062 0.000 0.906 273 L HN 0.074 nan 8.230 nan 0.000 0.436 274 V N 0.264 120.164 119.914 -0.024 0.000 2.252 274 V HA -0.349 3.770 4.120 -0.001 0.000 0.249 274 V C 2.807 178.891 176.094 -0.018 0.000 1.056 274 V CA 1.854 64.144 62.300 -0.016 0.000 1.022 274 V CB -1.463 30.349 31.823 -0.018 0.000 0.641 274 V HN 0.594 nan 8.190 nan 0.000 0.445 275 A N -0.874 121.935 122.820 -0.019 0.000 1.933 275 A HA -0.266 4.053 4.320 -0.001 0.000 0.218 275 A C 2.216 179.807 177.584 0.012 0.000 1.175 275 A CA 1.968 53.993 52.037 -0.020 0.000 0.628 275 A CB -0.530 18.462 19.000 -0.013 0.000 0.814 275 A HN 0.610 nan 8.150 nan 0.000 0.444 276 E N -0.622 119.596 120.200 0.029 0.000 2.268 276 E HA -0.063 4.286 4.350 -0.001 0.000 0.195 276 E C 1.803 178.479 176.600 0.126 0.000 0.995 276 E CA 0.419 56.872 56.400 0.088 0.000 0.836 276 E CB -0.150 29.563 29.700 0.023 0.000 0.763 276 E HN 0.656 nan 8.360 nan 0.000 0.491 277 L N -0.072 121.192 121.223 0.070 0.000 2.044 277 L HA -0.125 4.214 4.340 -0.001 0.000 0.205 277 L C 2.477 179.406 176.870 0.098 0.000 1.075 277 L CA 1.073 55.977 54.840 0.107 0.000 0.747 277 L CB -0.325 41.788 42.059 0.090 0.000 0.903 277 L HN 0.142 nan 8.230 nan 0.000 0.435 278 A N -0.286 122.527 122.820 -0.011 0.000 2.024 278 A HA -0.253 4.066 4.320 -0.001 0.000 0.220 278 A C 1.989 179.543 177.584 -0.050 0.000 1.164 278 A CA 2.270 54.194 52.037 -0.188 0.000 0.643 278 A CB -0.655 18.117 19.000 -0.379 0.000 0.806 278 A HN 0.478 nan 8.150 nan 0.000 0.451 279 N N -1.456 117.268 118.700 0.040 0.000 2.305 279 N HA -0.038 4.702 4.740 -0.001 0.000 0.179 279 N C 1.134 176.614 175.510 -0.048 0.000 1.019 279 N CA 1.084 54.138 53.050 0.006 0.000 0.869 279 N CB -0.139 38.356 38.487 0.014 0.000 1.000 279 N HN 0.590 nan 8.380 nan 0.000 0.431 280 H N -1.419 117.689 119.070 0.063 0.000 2.529 280 H HA 0.408 4.963 4.556 -0.002 0.000 0.277 280 H C -0.859 174.530 175.328 0.101 0.000 1.004 280 H CA 0.110 56.202 56.048 0.074 0.000 1.167 280 H CB 0.352 30.153 29.762 0.065 0.000 1.445 280 H HN 0.045 nan 8.280 nan 0.000 0.554 281 L N 0.210 121.556 121.223 0.205 0.000 2.431 281 L HA 0.324 4.663 4.340 -0.001 0.000 0.266 281 L C -0.091 176.864 176.870 0.141 0.000 0.978 281 L CA -0.762 54.175 54.840 0.161 0.000 0.822 281 L CB 2.151 44.315 42.059 0.176 0.000 1.310 281 L HN -0.024 nan 8.230 nan 0.000 0.409 282 S N 1.570 117.298 115.700 0.046 0.000 2.573 282 S HA 0.190 4.659 4.470 -0.001 0.000 0.277 282 S C -1.926 172.640 174.600 -0.056 0.000 1.346 282 S CA -0.870 57.303 58.200 -0.045 0.000 1.034 282 S CB 0.275 63.435 63.200 -0.067 0.000 0.879 282 S HN 0.474 nan 8.310 nan 0.000 0.528 283 P HA -0.227 nan 4.420 nan 0.000 0.217 283 P C 1.960 179.221 177.300 -0.065 0.000 1.158 283 P CA 2.017 65.035 63.100 -0.136 0.000 0.887 283 P CB -0.245 31.295 31.700 -0.267 0.000 0.792 284 S N -0.903 114.742 115.700 -0.091 0.000 2.399 284 S HA -0.160 4.310 4.470 -0.001 0.000 0.231 284 S C 1.896 176.434 174.600 -0.104 0.000 1.022 284 S CA 1.044 59.190 58.200 -0.090 0.000 0.983 284 S CB -0.772 62.372 63.200 -0.094 0.000 0.803 284 S HN 0.157 nan 8.310 nan 0.000 0.480 285 R N 0.178 120.628 120.500 -0.083 0.000 2.189 285 R HA 0.375 4.714 4.340 -0.001 0.000 0.203 285 R C 2.267 178.528 176.300 -0.065 0.000 1.012 285 R CA 0.414 56.454 56.100 -0.100 0.000 1.015 285 R CB -0.385 29.872 30.300 -0.072 0.000 0.938 285 R HN 0.373 nan 8.270 nan 0.000 0.472 286 L N 1.063 122.286 121.223 -0.001 0.000 2.046 286 L HA -0.219 4.120 4.340 -0.001 0.000 0.208 286 L C 2.796 179.672 176.870 0.010 0.000 1.077 286 L CA 1.559 56.425 54.840 0.044 0.000 0.747 286 L CB -0.344 41.782 42.059 0.112 0.000 0.896 286 L HN 0.249 nan 8.230 nan 0.000 0.432 287 Q N -0.149 119.643 119.800 -0.012 0.000 2.046 287 Q HA -0.203 4.136 4.340 -0.001 0.000 0.200 287 Q C 2.291 178.245 176.000 -0.078 0.000 0.975 287 Q CA 1.660 57.447 55.803 -0.026 0.000 0.836 287 Q CB -0.093 28.628 28.738 -0.029 0.000 0.896 287 Q HN 0.469 nan 8.270 nan 0.000 0.428 288 A N 1.011 123.739 122.820 -0.153 0.000 1.892 288 A HA -0.212 4.107 4.320 -0.001 0.000 0.218 288 A C 2.030 179.500 177.584 -0.190 0.000 1.188 288 A CA 1.711 53.589 52.037 -0.265 0.000 0.631 288 A CB -0.839 17.860 19.000 -0.502 0.000 0.822 288 A HN 0.532 nan 8.150 nan 0.000 0.447 289 I N -1.017 119.480 120.570 -0.122 0.000 2.315 289 I HA -0.199 3.970 4.170 -0.001 0.000 0.248 289 I C 2.420 178.553 176.117 0.025 0.000 1.117 289 I CA 1.006 62.291 61.300 -0.024 0.000 1.404 289 I CB -0.331 37.619 38.000 -0.083 0.000 1.071 289 I HN 0.382 nan 8.210 nan 0.000 0.419 290 L N 1.461 122.697 121.223 0.021 0.000 1.989 290 L HA -0.137 4.203 4.340 -0.001 0.000 0.211 290 L C 2.391 179.284 176.870 0.040 0.000 1.071 290 L CA 2.355 57.221 54.840 0.044 0.000 0.749 290 L CB -1.395 40.687 42.059 0.039 0.000 0.890 290 L HN 0.221 nan 8.230 nan 0.000 0.431 291 G N -0.932 107.869 108.800 0.002 0.000 2.631 291 G HA2 -0.393 3.566 3.960 -0.001 0.000 0.219 291 G HA3 -0.393 3.566 3.960 -0.001 0.000 0.219 291 G C 1.369 176.301 174.900 0.054 0.000 1.214 291 G CA 1.109 46.206 45.100 -0.006 0.000 0.785 291 G HN 0.453 nan 8.290 nan 0.000 0.596 292 D N -0.363 120.084 120.400 0.078 0.000 2.144 292 D HA -0.059 4.580 4.640 -0.001 0.000 0.199 292 D C 2.740 179.133 176.300 0.154 0.000 0.984 292 D CA 0.550 54.646 54.000 0.159 0.000 0.834 292 D CB -0.376 40.551 40.800 0.211 0.000 0.955 292 D HN 0.161 nan 8.370 nan 0.000 0.465 293 V N 0.134 120.121 119.914 0.122 0.000 2.343 293 V HA -0.262 3.857 4.120 -0.001 0.000 0.247 293 V C 2.550 178.706 176.094 0.104 0.000 1.051 293 V CA 1.256 63.624 62.300 0.112 0.000 1.036 293 V CB -0.219 31.674 31.823 0.116 0.000 0.654 293 V HN 0.323 nan 8.190 nan 0.000 0.451 294 C N -1.133 118.234 119.300 0.112 0.000 2.446 294 C HA -0.167 4.292 4.460 -0.001 0.000 0.277 294 C C 2.634 177.701 174.990 0.129 0.000 1.275 294 C CA 1.139 60.223 59.018 0.111 0.000 1.727 294 C CB -1.405 26.398 27.740 0.105 0.000 2.010 294 C HN 0.681 nan 8.230 nan 0.000 0.486 295 H N 0.418 119.509 119.070 0.035 0.000 2.387 295 H HA -0.128 4.427 4.556 -0.002 0.000 0.299 295 H C 1.966 177.313 175.328 0.031 0.000 1.099 295 H CA 1.465 57.531 56.048 0.029 0.000 1.315 295 H CB 0.100 29.879 29.762 0.028 0.000 1.380 295 H HN 0.254 nan 8.280 nan 0.000 0.513 296 I N 1.135 121.683 120.570 -0.037 0.000 2.202 296 I HA -0.217 3.952 4.170 -0.001 0.000 0.242 296 I C 2.797 178.876 176.117 -0.063 0.000 1.091 296 I CA 0.999 62.244 61.300 -0.092 0.000 1.368 296 I CB -1.297 36.698 38.000 -0.008 0.000 1.058 296 I HN 0.269 nan 8.210 nan 0.000 0.410 297 R N 0.764 121.259 120.500 -0.008 0.000 2.133 297 R HA -0.297 4.042 4.340 -0.001 0.000 0.245 297 R C 2.236 178.520 176.300 -0.026 0.000 1.137 297 R CA 2.345 58.440 56.100 -0.007 0.000 0.947 297 R CB -0.227 30.086 30.300 0.022 0.000 0.865 297 R HN 0.260 nan 8.270 nan 0.000 0.437 298 E N 0.688 120.873 120.200 -0.024 0.000 2.021 298 E HA -0.257 4.092 4.350 -0.001 0.000 0.200 298 E C 1.990 178.556 176.600 -0.058 0.000 1.015 298 E CA 2.302 58.685 56.400 -0.029 0.000 0.824 298 E CB -0.347 29.352 29.700 -0.003 0.000 0.762 298 E HN 0.489 nan 8.360 nan 0.000 0.454 299 Q N -0.201 119.530 119.800 -0.115 0.000 2.096 299 Q HA -0.200 4.139 4.340 -0.001 0.000 0.208 299 Q C 2.405 178.365 176.000 -0.066 0.000 0.993 299 Q CA 1.687 57.424 55.803 -0.110 0.000 0.862 299 Q CB -0.384 28.249 28.738 -0.175 0.000 0.915 299 Q HN 0.364 nan 8.270 nan 0.000 0.416 300 L N -0.261 120.927 121.223 -0.059 0.000 2.261 300 L HA -0.153 4.186 4.340 -0.001 0.000 0.216 300 L C 2.072 178.922 176.870 -0.033 0.000 1.114 300 L CA 0.950 55.766 54.840 -0.040 0.000 0.777 300 L CB -0.130 41.909 42.059 -0.034 0.000 0.910 300 L HN 0.427 nan 8.230 nan 0.000 0.440 301 M N -2.265 117.315 119.600 -0.033 0.000 2.421 301 M HA 0.009 4.488 4.480 -0.001 0.000 0.258 301 M C 1.690 177.977 176.300 -0.021 0.000 1.122 301 M CA 0.587 55.871 55.300 -0.026 0.000 1.078 301 M CB 0.492 33.077 32.600 -0.025 0.000 1.380 301 M HN 0.209 nan 8.290 nan 0.000 0.499 302 S N -1.161 114.525 115.700 -0.024 0.000 2.666 302 S HA 0.261 4.730 4.470 -0.001 0.000 0.239 302 S C 0.158 174.748 174.600 -0.018 0.000 1.031 302 S CA -0.494 57.695 58.200 -0.018 0.000 1.015 302 S CB 0.297 63.489 63.200 -0.015 0.000 0.981 302 S HN 0.070 nan 8.310 nan 0.000 0.547 303 V N 3.926 123.827 119.914 -0.022 0.000 2.350 303 V HA 0.437 4.556 4.120 -0.001 0.000 0.285 303 V C 0.253 176.337 176.094 -0.017 0.000 1.014 303 V CA -0.557 61.732 62.300 -0.019 0.000 0.831 303 V CB 0.946 32.754 31.823 -0.025 0.000 1.000 303 V HN 0.591 nan 8.190 nan 0.000 0.433 304 T N 1.352 115.898 114.554 -0.013 0.000 2.817 304 T HA 0.433 4.782 4.350 -0.001 0.000 0.295 304 T C 1.305 175.998 174.700 -0.012 0.000 0.958 304 T CA 0.499 62.592 62.100 -0.012 0.000 1.157 304 T CB 0.798 69.660 68.868 -0.010 0.000 0.898 304 T HN 1.704 nan 8.240 nan 0.000 0.536 305 G N 2.942 111.734 108.800 -0.013 0.000 2.162 305 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.260 305 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.260 305 G C 0.132 175.024 174.900 -0.013 0.000 0.976 305 G CA 0.059 45.151 45.100 -0.013 0.000 0.655 305 G HN 1.027 nan 8.290 nan 0.000 0.533 306 I N 0.639 121.200 120.570 -0.015 0.000 2.813 306 I HA 0.164 4.333 4.170 -0.001 0.000 0.287 306 I C 0.525 176.633 176.117 -0.014 0.000 1.196 306 I CA -0.498 60.793 61.300 -0.015 0.000 1.421 306 I CB 0.421 38.409 38.000 -0.020 0.000 1.365 306 I HN 0.147 nan 8.210 nan 0.000 0.591 307 N N 6.722 125.416 118.700 -0.011 0.000 2.402 307 N HA 0.049 4.789 4.740 -0.001 0.000 0.259 307 N C 0.856 176.363 175.510 -0.006 0.000 1.167 307 N CA 0.236 53.282 53.050 -0.008 0.000 0.949 307 N CB 0.479 38.964 38.487 -0.003 0.000 1.212 307 N HN 0.635 nan 8.380 nan 0.000 0.493 308 R N 3.148 123.644 120.500 -0.008 0.000 2.103 308 R HA -0.200 4.140 4.340 -0.001 0.000 0.234 308 R C 1.404 177.708 176.300 0.007 0.000 1.132 308 R CA 1.822 57.920 56.100 -0.005 0.000 0.925 308 R CB -0.200 30.094 30.300 -0.010 0.000 0.842 308 R HN 0.723 nan 8.270 nan 0.000 0.430 309 E N 0.032 120.237 120.200 0.009 0.000 2.086 309 E HA -0.273 4.077 4.350 -0.001 0.000 0.205 309 E C 2.035 178.656 176.600 0.034 0.000 1.027 309 E CA 1.916 58.330 56.400 0.023 0.000 0.830 309 E CB -0.196 29.516 29.700 0.021 0.000 0.751 309 E HN 0.292 nan 8.360 nan 0.000 0.456 310 L N 0.459 121.696 121.223 0.024 0.000 2.046 310 L HA -0.157 4.182 4.340 -0.001 0.000 0.208 310 L C 2.204 179.089 176.870 0.025 0.000 1.077 310 L CA 1.361 56.216 54.840 0.025 0.000 0.747 310 L CB -0.415 41.651 42.059 0.013 0.000 0.896 310 L HN 0.157 nan 8.230 nan 0.000 0.432 311 L N -0.690 120.543 121.223 0.017 0.000 2.023 311 L HA -0.128 4.211 4.340 -0.001 0.000 0.205 311 L C 2.364 179.252 176.870 0.030 0.000 1.073 311 L CA 1.815 56.663 54.840 0.013 0.000 0.745 311 L CB -0.547 41.510 42.059 -0.003 0.000 0.900 311 L HN 0.202 nan 8.230 nan 0.000 0.435 312 I N -1.398 119.194 120.570 0.036 0.000 2.286 312 I HA -0.320 3.850 4.170 -0.001 0.000 0.248 312 I C 2.279 178.448 176.117 0.086 0.000 1.115 312 I CA 1.387 62.720 61.300 0.055 0.000 1.392 312 I CB -0.529 37.499 38.000 0.046 0.000 1.065 312 I HN 0.263 nan 8.210 nan 0.000 0.418 313 T N -0.119 114.493 114.554 0.097 0.000 2.652 313 T HA -0.264 4.085 4.350 -0.001 0.000 0.267 313 T C 1.638 176.405 174.700 0.112 0.000 1.039 313 T CA 2.060 64.254 62.100 0.157 0.000 1.153 313 T CB -0.376 68.593 68.868 0.168 0.000 0.863 313 T HN 0.426 nan 8.240 nan 0.000 0.428 314 D N 0.798 121.231 120.400 0.056 0.000 2.123 314 D HA -0.107 4.532 4.640 -0.001 0.000 0.196 314 D C 2.038 178.348 176.300 0.015 0.000 0.992 314 D CA 0.789 54.799 54.000 0.018 0.000 0.833 314 D CB -0.446 40.358 40.800 0.007 0.000 0.954 314 D HN 0.271 nan 8.370 nan 0.000 0.455 315 L N -0.070 121.177 121.223 0.040 0.000 2.083 315 L HA -0.061 4.278 4.340 -0.001 0.000 0.209 315 L C 2.147 179.047 176.870 0.050 0.000 1.083 315 L CA 1.492 56.359 54.840 0.044 0.000 0.752 315 L CB -0.368 41.733 42.059 0.070 0.000 0.899 315 L HN 0.182 nan 8.230 nan 0.000 0.433 316 L N -1.518 119.771 121.223 0.110 0.000 2.095 316 L HA -0.140 4.199 4.340 -0.001 0.000 0.204 316 L C 2.503 179.449 176.870 0.127 0.000 1.080 316 L CA 0.789 55.736 54.840 0.178 0.000 0.759 316 L CB -0.509 41.716 42.059 0.277 0.000 0.914 316 L HN 0.287 nan 8.230 nan 0.000 0.439 317 L N -0.076 121.193 121.223 0.077 0.000 2.079 317 L HA -0.235 4.104 4.340 -0.001 0.000 0.210 317 L C 2.806 179.627 176.870 -0.082 0.000 1.081 317 L CA 1.427 56.259 54.840 -0.013 0.000 0.752 317 L CB -0.505 41.511 42.059 -0.071 0.000 0.896 317 L HN 0.329 nan 8.230 nan 0.000 0.433 318 R N 0.520 120.940 120.500 -0.133 0.000 2.119 318 R HA -0.092 4.247 4.340 -0.001 0.000 0.222 318 R C 2.249 178.243 176.300 -0.511 0.000 1.088 318 R CA 0.894 56.819 56.100 -0.292 0.000 0.984 318 R CB -0.079 30.054 30.300 -0.279 0.000 0.884 318 R HN 0.258 nan 8.270 nan 0.000 0.447 319 I N 1.073 121.444 120.570 -0.333 0.000 2.179 319 I HA -0.247 3.922 4.170 -0.001 0.000 0.242 319 I C 1.975 177.904 176.117 -0.313 0.000 1.088 319 I CA 1.533 62.628 61.300 -0.342 0.000 1.357 319 I CB -0.166 37.634 38.000 -0.333 0.000 1.051 319 I HN 0.306 nan 8.210 nan 0.000 0.409 320 E N -0.437 119.651 120.200 -0.188 0.000 2.160 320 E HA -0.301 4.048 4.350 -0.001 0.000 0.195 320 E C 2.058 178.637 176.600 -0.035 0.000 0.991 320 E CA 1.150 57.504 56.400 -0.077 0.000 0.810 320 E CB -0.231 29.493 29.700 0.041 0.000 0.742 320 E HN 0.580 nan 8.360 nan 0.000 0.466 321 H N -0.548 118.406 119.070 -0.192 0.000 2.321 321 H HA -0.153 4.402 4.556 -0.001 0.000 0.300 321 H C 1.708 176.997 175.328 -0.065 0.000 1.087 321 H CA 1.362 57.320 56.048 -0.149 0.000 1.319 321 H CB 0.089 29.727 29.762 -0.208 0.000 1.379 321 H HN 0.201 nan 8.280 nan 0.000 0.501 322 Y N 0.959 121.190 120.300 -0.115 0.000 2.283 322 Y HA -0.228 4.321 4.550 -0.001 0.000 0.285 322 Y C 2.803 178.598 175.900 -0.175 0.000 1.176 322 Y CA 0.665 58.661 58.100 -0.172 0.000 1.229 322 Y CB -0.703 37.667 38.460 -0.150 0.000 0.975 322 Y HN 0.252 nan 8.280 nan 0.000 0.537 323 L N -0.552 120.665 121.223 -0.009 0.000 2.141 323 L HA -0.152 4.188 4.340 -0.001 0.000 0.209 323 L C 1.129 177.982 176.870 -0.027 0.000 1.094 323 L CA 0.624 55.447 54.840 -0.028 0.000 0.763 323 L CB -0.579 41.459 42.059 -0.034 0.000 0.908 323 L HN 0.204 nan 8.230 nan 0.000 0.437 324 Q N 0.823 120.587 119.800 -0.060 0.000 2.414 324 Q HA 0.057 4.396 4.340 -0.001 0.000 0.288 324 Q C -2.012 173.946 176.000 -0.071 0.000 1.086 324 Q CA -0.939 54.822 55.803 -0.072 0.000 0.943 324 Q CB -0.298 28.361 28.738 -0.133 0.000 1.282 324 Q HN 0.088 nan 8.270 nan 0.000 0.438 325 P HA 0.203 nan 4.420 nan 0.000 0.284 325 P C 0.410 177.678 177.300 -0.053 0.000 1.253 325 P CA 0.194 63.268 63.100 -0.043 0.000 0.800 325 P CB 0.849 32.532 31.700 -0.027 0.000 0.961 326 G N 0.956 109.726 108.800 -0.050 0.000 2.184 326 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.264 326 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.264 326 G C 0.214 175.083 174.900 -0.053 0.000 0.975 326 G CA 0.041 45.114 45.100 -0.044 0.000 0.642 326 G HN 0.543 nan 8.290 nan 0.000 0.536 327 V N 0.750 120.611 119.914 -0.090 0.000 2.872 327 V HA 0.303 4.422 4.120 -0.001 0.000 0.307 327 V C 1.348 177.421 176.094 -0.034 0.000 1.072 327 V CA -0.092 62.146 62.300 -0.102 0.000 1.148 327 V CB 1.701 33.371 31.823 -0.255 0.000 0.954 327 V HN 0.244 nan 8.190 nan 0.000 0.490 328 V N 6.443 126.364 119.914 0.011 0.000 2.488 328 V HA 0.240 4.360 4.120 -0.001 0.000 0.277 328 V C 0.193 176.299 176.094 0.019 0.000 1.046 328 V CA -0.061 62.248 62.300 0.013 0.000 0.986 328 V CB 0.933 32.775 31.823 0.033 0.000 0.989 328 V HN 0.537 nan 8.190 nan 0.000 0.475 329 L N 7.051 128.233 121.223 -0.069 0.000 2.343 329 L HA 0.504 4.844 4.340 -0.001 0.000 0.275 329 L C -1.953 174.823 176.870 -0.157 0.000 1.056 329 L CA -1.888 52.833 54.840 -0.198 0.000 0.804 329 L CB 0.866 42.748 42.059 -0.296 0.000 1.203 329 L HN 0.450 nan 8.230 nan 0.000 0.440 330 P HA 0.138 nan 4.420 nan 0.000 0.267 330 P C -1.106 176.079 177.300 -0.192 0.000 1.200 330 P CA -0.133 62.875 63.100 -0.154 0.000 0.772 330 P CB 0.668 32.275 31.700 -0.155 0.000 0.855 331 V N 3.608 123.380 119.914 -0.237 0.000 2.655 331 V HA 0.260 4.379 4.120 -0.001 0.000 0.301 331 V C -2.218 173.654 176.094 -0.370 0.000 1.082 331 V CA -1.446 60.717 62.300 -0.228 0.000 0.899 331 V CB 1.699 33.443 31.823 -0.131 0.000 1.014 331 V HN 0.542 nan 8.190 nan 0.000 0.429 332 P HA 0.232 nan 4.420 nan 0.000 0.270 332 P C -0.896 176.263 177.300 -0.235 0.000 1.221 332 P CA 0.001 62.914 63.100 -0.311 0.000 0.788 332 P CB 0.267 31.871 31.700 -0.160 0.000 0.904 333 H N 1.374 120.409 119.070 -0.057 0.000 2.495 333 H HA 0.593 5.148 4.556 -0.002 0.000 0.348 333 H C 0.468 175.779 175.328 -0.028 0.000 1.113 333 H CA -0.349 55.674 56.048 -0.041 0.000 1.195 333 H CB 0.672 30.409 29.762 -0.043 0.000 1.521 333 H HN 0.356 nan 8.280 nan 0.000 0.509 334 L N 0.000 121.296 121.223 0.122 0.000 2.949 334 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 334 L CA 0.000 54.870 54.840 0.051 0.000 0.813 334 L CB 0.000 42.083 42.059 0.040 0.000 0.961 334 L HN 0.000 nan 8.230 nan 0.000 0.502