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 3lqg_1_A DATA FIRST_RESID 2 DATA SEQUENCE SRILLNNGAK MPILGLGTWK SPPGQVTEAV KVAIDVGYRH IDCAHVYQNE DATA SEQUENCE NEVGVAIQEK LREQVVKREE LFIVSKLWCT YHEKGLVKGA CQKTLSDLKL DATA SEQUENCE DYLDLYLIHW PAGFKPGKEF FPLDESGNVV PSDTNILDTW AAMEELVDEG DATA SEQUENCE LVKAIGISNF NHLQVEMILN KPGLKYKPAV NQIECHPYLT QEKLIQYCQS DATA SEQUENCE KGIVVTAYSP LGSPDRPWAK PEDPSLLEDP RIKAIAAKHN KTTAQVLIRF DATA SEQUENCE PMQRNLVVIP KSVTPERIAE NFKVFDFELS SQDMTTLLSY NRNWRVCALL DATA SEQUENCE SCTSHKDYPF H 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.594 174.600 -0.010 0.000 1.055 2 S CA 0.000 58.149 58.200 -0.085 0.000 1.107 2 S CB 0.000 63.177 63.200 -0.039 0.000 0.593 3 R N -0.343 120.142 120.500 -0.024 0.000 2.795 3 R HA 0.718 5.078 4.340 0.034 0.000 0.275 3 R C -1.344 174.926 176.300 -0.051 0.000 0.981 3 R CA -0.712 55.361 56.100 -0.046 0.000 0.917 3 R CB 2.121 32.391 30.300 -0.049 0.000 1.202 3 R HN 0.715 nan 8.270 nan 0.000 0.469 4 I N 2.249 122.771 120.570 -0.080 0.000 2.474 4 I HA 0.265 4.455 4.170 0.034 0.000 0.294 4 I C -0.959 175.114 176.117 -0.074 0.000 1.005 4 I CA -1.276 59.981 61.300 -0.072 0.000 1.113 4 I CB 1.595 39.549 38.000 -0.077 0.000 1.289 4 I HN 0.438 nan 8.210 nan 0.000 0.436 5 L N 8.155 129.349 121.223 -0.049 0.000 2.360 5 L HA 0.378 4.738 4.340 0.034 0.000 0.276 5 L C -0.873 175.978 176.870 -0.033 0.000 1.121 5 L CA 0.307 55.126 54.840 -0.034 0.000 0.845 5 L CB 0.500 42.544 42.059 -0.024 0.000 1.143 5 L HN 0.485 nan 8.230 nan 0.000 0.452 6 L N 4.140 125.351 121.223 -0.019 0.000 2.439 6 L HA 0.321 4.681 4.340 0.034 0.000 0.259 6 L C 1.105 177.977 176.870 0.004 0.000 1.129 6 L CA -0.674 54.163 54.840 -0.005 0.000 0.803 6 L CB 0.647 42.722 42.059 0.027 0.000 1.161 6 L HN 0.760 nan 8.230 nan 0.000 0.462 7 N N 0.465 119.169 118.700 0.006 0.000 2.575 7 N HA -0.151 4.609 4.740 0.034 0.000 0.192 7 N C 0.590 176.118 175.510 0.029 0.000 1.200 7 N CA 0.337 53.395 53.050 0.013 0.000 0.897 7 N CB -0.542 37.950 38.487 0.009 0.000 0.990 7 N HN 0.645 nan 8.380 nan 0.000 0.449 8 N N -0.701 118.015 118.700 0.026 0.000 2.236 8 N HA 0.121 4.882 4.740 0.034 0.000 0.196 8 N C 1.082 176.596 175.510 0.006 0.000 1.114 8 N CA 0.515 53.572 53.050 0.013 0.000 0.859 8 N CB -0.116 38.364 38.487 -0.012 0.000 0.982 8 N HN 0.277 nan 8.380 nan 0.000 0.493 9 G N -0.864 107.943 108.800 0.011 0.000 2.195 9 G HA2 -0.172 3.808 3.960 0.034 0.000 0.246 9 G HA3 -0.172 3.808 3.960 0.034 0.000 0.246 9 G C 0.202 175.110 174.900 0.014 0.000 0.984 9 G CA 0.216 45.320 45.100 0.006 0.000 0.633 9 G HN 0.820 nan 8.290 nan 0.000 0.525 10 A N -0.157 122.684 122.820 0.034 0.000 2.279 10 A HA 0.772 5.113 4.320 0.034 0.000 0.303 10 A C 0.177 177.802 177.584 0.069 0.000 1.108 10 A CA 0.217 52.295 52.037 0.069 0.000 0.830 10 A CB 1.030 20.102 19.000 0.119 0.000 1.106 10 A HN 0.755 nan 8.150 nan 0.000 0.493 11 K N 0.857 121.300 120.400 0.072 0.000 2.182 11 K HA 0.555 4.896 4.320 0.034 0.000 0.262 11 K C -0.533 176.025 176.600 -0.069 0.000 0.957 11 K CA -0.289 55.999 56.287 0.002 0.000 0.842 11 K CB 1.612 34.113 32.500 0.000 0.000 1.099 11 K HN 0.749 nan 8.250 nan 0.000 0.438 12 M N 3.959 123.384 119.600 -0.291 0.000 2.167 12 M HA 0.394 4.894 4.480 0.034 0.000 0.333 12 M C -2.644 173.391 176.300 -0.442 0.000 1.030 12 M CA -2.283 52.544 55.300 -0.789 0.000 0.963 12 M CB 2.038 34.076 32.600 -0.936 0.000 1.589 12 M HN 0.293 nan 8.290 nan 0.000 0.431 13 P HA 0.041 nan 4.420 nan 0.000 0.267 13 P C 0.565 177.899 177.300 0.056 0.000 1.205 13 P CA 0.040 63.118 63.100 -0.037 0.000 0.765 13 P CB 0.165 31.936 31.700 0.119 0.000 0.828 14 I N 0.932 121.548 120.570 0.076 0.000 2.830 14 I HA 0.041 4.232 4.170 0.034 0.000 0.263 14 I C 0.228 176.421 176.117 0.127 0.000 1.230 14 I CA 1.047 62.395 61.300 0.079 0.000 1.480 14 I CB -0.117 37.906 38.000 0.038 0.000 1.095 14 I HN 0.100 nan 8.210 nan 0.000 0.455 15 L N 2.054 123.394 121.223 0.194 0.000 2.333 15 L HA 0.857 5.217 4.340 0.034 0.000 0.280 15 L C -0.089 176.906 176.870 0.209 0.000 1.004 15 L CA -0.238 54.696 54.840 0.157 0.000 0.820 15 L CB 1.345 43.467 42.059 0.106 0.000 1.247 15 L HN 0.136 nan 8.230 nan 0.000 0.416 16 G N 3.625 112.438 108.800 0.022 0.000 2.630 16 G HA2 0.553 4.533 3.960 0.034 0.000 0.296 16 G HA3 0.553 4.533 3.960 0.034 0.000 0.296 16 G C -1.971 173.003 174.900 0.123 0.000 1.285 16 G CA -0.770 44.224 45.100 -0.178 0.000 0.958 16 G HN 0.590 nan 8.290 nan 0.000 0.479 17 L N 1.423 122.697 121.223 0.085 0.000 2.264 17 L HA 0.690 5.050 4.340 0.034 0.000 0.289 17 L C 0.823 177.694 176.870 0.002 0.000 1.044 17 L CA -0.249 54.584 54.840 -0.012 0.000 0.807 17 L CB 0.816 42.727 42.059 -0.247 0.000 1.192 17 L HN 0.630 nan 8.230 nan 0.000 0.425 18 G N 2.007 110.830 108.800 0.038 0.000 2.503 18 G HA2 0.411 4.391 3.960 0.034 0.000 0.257 18 G HA3 0.411 4.391 3.960 0.034 0.000 0.257 18 G C 0.453 175.385 174.900 0.053 0.000 1.214 18 G CA 0.313 45.460 45.100 0.078 0.000 0.839 18 G HN 0.800 nan 8.290 nan 0.000 0.559 19 T N -2.621 111.992 114.554 0.098 0.000 3.087 19 T HA 0.053 4.424 4.350 0.034 0.000 0.283 19 T C 0.143 174.841 174.700 -0.003 0.000 0.956 19 T CA -0.527 61.619 62.100 0.077 0.000 0.894 19 T CB -0.093 68.871 68.868 0.159 0.000 1.160 19 T HN 0.453 nan 8.240 nan 0.000 0.532 20 W N 3.916 124.921 121.300 -0.493 0.000 2.308 20 W HA 0.428 5.111 4.660 0.038 0.000 0.324 20 W C 0.544 176.838 176.519 -0.376 0.000 1.387 20 W CA -0.344 56.468 57.345 -0.888 0.000 1.250 20 W CB 0.018 28.793 29.460 -1.142 0.000 1.257 20 W HN 0.441 nan 8.180 nan 0.000 0.554 21 K N 2.081 122.232 120.400 -0.416 0.000 3.548 21 K HA -0.184 4.156 4.320 0.034 0.000 0.296 21 K C 0.282 176.745 176.600 -0.229 0.000 1.324 21 K CA 1.020 57.038 56.287 -0.448 0.000 0.976 21 K CB -1.864 30.173 32.500 -0.771 0.000 1.294 21 K HN 0.368 nan 8.250 nan 0.000 0.464 22 S N 2.573 118.190 115.700 -0.138 0.000 2.465 22 S HA 0.185 4.676 4.470 0.034 0.000 0.280 22 S C -2.158 172.417 174.600 -0.042 0.000 1.232 22 S CA -0.761 57.391 58.200 -0.080 0.000 1.066 22 S CB 0.500 63.673 63.200 -0.045 0.000 0.929 22 S HN 0.007 nan 8.310 nan 0.000 0.494 23 P HA 0.102 nan 4.420 nan 0.000 0.269 23 P C -1.704 175.593 177.300 -0.005 0.000 1.209 23 P CA -1.313 61.772 63.100 -0.025 0.000 0.776 23 P CB 0.142 31.823 31.700 -0.032 0.000 0.876 24 P HA -0.131 nan 4.420 nan 0.000 0.220 24 P C 1.277 178.582 177.300 0.008 0.000 1.148 24 P CA 1.649 64.760 63.100 0.018 0.000 0.803 24 P CB -0.333 31.384 31.700 0.027 0.000 0.782 25 G N -0.683 108.118 108.800 0.001 0.000 2.920 25 G HA2 -0.112 3.868 3.960 0.034 0.000 0.208 25 G HA3 -0.112 3.868 3.960 0.034 0.000 0.208 25 G C 1.357 176.252 174.900 -0.009 0.000 1.159 25 G CA 0.197 45.295 45.100 -0.003 0.000 0.784 25 G HN 0.331 nan 8.290 nan 0.000 0.535 26 Q N -1.145 118.647 119.800 -0.013 0.000 2.322 26 Q HA 0.236 4.596 4.340 0.034 0.000 0.250 26 Q C 2.136 178.122 176.000 -0.022 0.000 0.853 26 Q CA -0.139 55.652 55.803 -0.020 0.000 0.951 26 Q CB 0.721 29.442 28.738 -0.029 0.000 1.114 26 Q HN 0.237 nan 8.270 nan 0.000 0.523 27 V N 0.560 120.465 119.914 -0.015 0.000 2.719 27 V HA -0.164 3.976 4.120 0.034 0.000 0.252 27 V C 1.728 177.813 176.094 -0.015 0.000 1.065 27 V CA 2.006 64.297 62.300 -0.015 0.000 1.086 27 V CB -0.057 31.768 31.823 0.003 0.000 0.700 27 V HN 0.389 nan 8.190 nan 0.000 0.467 28 T N 0.084 114.633 114.554 -0.009 0.000 2.708 28 T HA -0.195 4.175 4.350 0.034 0.000 0.266 28 T C 1.770 176.458 174.700 -0.020 0.000 1.037 28 T CA 1.888 63.982 62.100 -0.010 0.000 1.146 28 T CB -0.174 68.692 68.868 -0.005 0.000 0.865 28 T HN 0.583 nan 8.240 nan 0.000 0.435 29 E N 1.461 121.648 120.200 -0.021 0.000 2.110 29 E HA -0.017 4.354 4.350 0.034 0.000 0.193 29 E C 2.193 178.770 176.600 -0.040 0.000 0.988 29 E CA 1.240 57.625 56.400 -0.026 0.000 0.804 29 E CB -0.527 29.160 29.700 -0.021 0.000 0.745 29 E HN 0.425 nan 8.360 nan 0.000 0.458 30 A N 0.001 122.792 122.820 -0.048 0.000 1.908 30 A HA -0.158 4.183 4.320 0.034 0.000 0.218 30 A C 2.467 179.989 177.584 -0.104 0.000 1.181 30 A CA 1.785 53.777 52.037 -0.074 0.000 0.627 30 A CB -0.750 18.206 19.000 -0.074 0.000 0.818 30 A HN 0.211 nan 8.150 nan 0.000 0.445 31 V N -0.083 119.782 119.914 -0.080 0.000 2.453 31 V HA -0.218 3.922 4.120 0.034 0.000 0.247 31 V C 2.385 178.437 176.094 -0.070 0.000 1.048 31 V CA 2.138 64.386 62.300 -0.086 0.000 1.049 31 V CB -0.657 31.139 31.823 -0.045 0.000 0.672 31 V HN 0.526 nan 8.190 nan 0.000 0.457 32 K N -0.059 120.312 120.400 -0.048 0.000 2.032 32 K HA -0.161 4.179 4.320 0.034 0.000 0.209 32 K C 2.108 178.682 176.600 -0.043 0.000 1.048 32 K CA 1.605 57.870 56.287 -0.036 0.000 0.927 32 K CB -0.494 31.991 32.500 -0.026 0.000 0.712 32 K HN 0.308 nan 8.250 nan 0.000 0.441 33 V N 1.396 121.279 119.914 -0.051 0.000 2.295 33 V HA -0.285 3.856 4.120 0.034 0.000 0.246 33 V C 2.372 178.429 176.094 -0.062 0.000 1.049 33 V CA 2.051 64.323 62.300 -0.045 0.000 1.024 33 V CB -0.746 31.052 31.823 -0.041 0.000 0.648 33 V HN 0.397 nan 8.190 nan 0.000 0.447 34 A N -0.012 122.725 122.820 -0.139 0.000 1.883 34 A HA -0.230 4.110 4.320 0.034 0.000 0.217 34 A C 2.176 179.739 177.584 -0.035 0.000 1.186 34 A CA 2.264 54.164 52.037 -0.228 0.000 0.624 34 A CB -0.610 18.039 19.000 -0.585 0.000 0.822 34 A HN 0.519 nan 8.150 nan 0.000 0.444 35 I N -0.257 120.288 120.570 -0.043 0.000 2.315 35 I HA -0.216 3.974 4.170 0.034 0.000 0.248 35 I C 1.723 177.821 176.117 -0.031 0.000 1.117 35 I CA 1.369 62.661 61.300 -0.013 0.000 1.404 35 I CB -0.471 37.525 38.000 -0.007 0.000 1.071 35 I HN 0.244 nan 8.210 nan 0.000 0.419 36 D N 0.457 120.839 120.400 -0.030 0.000 2.178 36 D HA -0.127 4.533 4.640 0.034 0.000 0.201 36 D C 2.020 178.295 176.300 -0.041 0.000 0.980 36 D CA 1.482 55.466 54.000 -0.027 0.000 0.842 36 D CB -0.078 40.712 40.800 -0.017 0.000 0.948 36 D HN 0.373 nan 8.370 nan 0.000 0.472 37 V N -3.899 115.982 119.914 -0.056 0.000 3.647 37 V HA 0.587 4.727 4.120 0.034 0.000 0.279 37 V C 1.307 177.210 176.094 -0.320 0.000 1.314 37 V CA 0.727 62.975 62.300 -0.087 0.000 1.125 37 V CB 0.416 32.239 31.823 0.000 0.000 0.907 37 V HN 0.213 nan 8.190 nan 0.000 0.434 38 G N -1.118 107.454 108.800 -0.381 0.000 2.367 38 G HA2 -0.185 3.795 3.960 0.034 0.000 0.181 38 G HA3 -0.185 3.795 3.960 0.034 0.000 0.181 38 G C -0.248 174.237 174.900 -0.692 0.000 1.000 38 G CA -0.148 44.592 45.100 -0.600 0.000 0.693 38 G HN 0.473 nan 8.290 nan 0.000 0.480 39 Y N 1.173 121.048 120.300 -0.709 0.000 2.497 39 Y HA 0.561 5.131 4.550 0.034 0.000 0.334 39 Y C 1.703 177.586 175.900 -0.029 0.000 1.199 39 Y CA 0.091 58.050 58.100 -0.236 0.000 1.425 39 Y CB 0.677 39.078 38.460 -0.099 0.000 1.291 39 Y HN -0.011 nan 8.280 nan 0.000 0.562 40 R N 1.056 121.719 120.500 0.272 0.000 2.549 40 R HA 0.078 4.438 4.340 0.034 0.000 0.344 40 R C -0.737 175.764 176.300 0.335 0.000 0.979 40 R CA -0.089 56.152 56.100 0.234 0.000 1.140 40 R CB 0.095 30.505 30.300 0.185 0.000 1.377 40 R HN 0.795 nan 8.270 nan 0.000 0.541 41 H N 0.486 119.715 119.070 0.265 0.000 2.689 41 H HA 0.423 4.999 4.556 0.034 0.000 0.346 41 H C -1.022 174.457 175.328 0.251 0.000 1.037 41 H CA -0.670 55.547 56.048 0.281 0.000 1.234 41 H CB 1.314 31.220 29.762 0.240 0.000 1.572 41 H HN -0.188 nan 8.280 nan 0.000 0.524 42 I N 4.236 125.062 120.570 0.427 0.000 2.465 42 I HA 0.124 4.314 4.170 0.034 0.000 0.291 42 I C -0.393 175.898 176.117 0.291 0.000 1.014 42 I CA -0.581 60.854 61.300 0.225 0.000 1.093 42 I CB 1.467 39.550 38.000 0.138 0.000 1.267 42 I HN 0.731 nan 8.210 nan 0.000 0.431 43 D N 5.122 125.636 120.400 0.190 0.000 2.274 43 D HA 0.534 5.194 4.640 0.034 0.000 0.239 43 D C -0.866 175.572 176.300 0.229 0.000 1.104 43 D CA 0.107 54.245 54.000 0.230 0.000 0.840 43 D CB 0.974 41.897 40.800 0.204 0.000 1.100 43 D HN 0.526 nan 8.370 nan 0.000 0.477 44 C N 2.822 122.235 119.300 0.188 0.000 2.913 44 C HA 1.042 5.522 4.460 0.034 0.000 0.322 44 C C -0.366 174.592 174.990 -0.054 0.000 1.292 44 C CA -0.634 58.480 59.018 0.161 0.000 1.649 44 C CB 0.957 28.762 27.740 0.109 0.000 2.139 44 C HN 0.794 nan 8.230 nan 0.000 0.475 45 A N -0.768 121.897 122.820 -0.258 0.000 2.594 45 A HA 0.591 4.931 4.320 0.034 0.000 0.296 45 A C -0.039 177.390 177.584 -0.259 0.000 1.061 45 A CA -0.264 51.492 52.037 -0.468 0.000 0.689 45 A CB 0.243 18.573 19.000 -1.117 0.000 1.280 45 A HN 1.078 nan 8.150 nan 0.000 0.406 46 H N 1.467 120.436 119.070 -0.168 0.000 2.352 46 H HA -0.127 4.449 4.556 0.034 0.000 0.299 46 H C 1.620 176.802 175.328 -0.243 0.000 1.097 46 H CA 3.142 59.120 56.048 -0.116 0.000 1.311 46 H CB 0.288 30.012 29.762 -0.064 0.000 1.377 46 H HN 0.469 nan 8.280 nan 0.000 0.504 47 V N 0.216 119.802 119.914 -0.545 0.000 2.867 47 V HA -0.220 3.920 4.120 0.034 0.000 0.260 47 V C 1.274 177.201 176.094 -0.279 0.000 1.099 47 V CA 1.415 63.140 62.300 -0.957 0.000 1.122 47 V CB -0.786 30.117 31.823 -1.532 0.000 0.708 47 V HN 0.523 nan 8.190 nan 0.000 0.490 48 Y N 0.199 120.431 120.300 -0.113 0.000 2.509 48 Y HA 0.079 4.650 4.550 0.036 0.000 0.293 48 Y C 1.836 177.775 175.900 0.064 0.000 1.133 48 Y CA -0.041 58.105 58.100 0.075 0.000 1.283 48 Y CB -0.880 37.677 38.460 0.163 0.000 1.001 48 Y HN 0.461 nan 8.280 nan 0.000 0.555 49 Q N 0.042 119.909 119.800 0.112 0.000 2.489 49 Q HA -0.250 4.111 4.340 0.034 0.000 0.259 49 Q C -0.137 175.923 176.000 0.099 0.000 0.934 49 Q CA 0.802 56.655 55.803 0.083 0.000 1.131 49 Q CB -1.939 26.879 28.738 0.132 0.000 1.472 49 Q HN 0.689 nan 8.270 nan 0.000 0.560 50 N N -1.864 116.909 118.700 0.122 0.000 2.232 50 N HA 0.091 4.851 4.740 0.034 0.000 0.240 50 N C 0.474 176.042 175.510 0.097 0.000 1.307 50 N CA -0.078 53.035 53.050 0.105 0.000 0.859 50 N CB 0.315 38.869 38.487 0.113 0.000 1.260 50 N HN 0.197 nan 8.380 nan 0.000 0.501 51 E N 0.371 120.629 120.200 0.095 0.000 2.150 51 E HA -0.145 4.226 4.350 0.034 0.000 0.193 51 E C 0.970 177.607 176.600 0.060 0.000 0.985 51 E CA 0.702 57.152 56.400 0.083 0.000 0.814 51 E CB -0.030 29.724 29.700 0.089 0.000 0.752 51 E HN 0.339 nan 8.360 nan 0.000 0.466 52 N N 1.371 120.107 118.700 0.059 0.000 2.069 52 N HA -0.199 4.561 4.740 0.034 0.000 0.191 52 N C 1.457 176.986 175.510 0.032 0.000 1.031 52 N CA 1.506 54.581 53.050 0.042 0.000 0.852 52 N CB 0.075 38.588 38.487 0.044 0.000 1.018 52 N HN 0.059 nan 8.380 nan 0.000 0.423 53 E N -0.683 119.538 120.200 0.036 0.000 2.107 53 E HA -0.014 4.356 4.350 0.034 0.000 0.191 53 E C 2.075 178.689 176.600 0.022 0.000 0.982 53 E CA 0.497 56.913 56.400 0.026 0.000 0.809 53 E CB -0.190 29.526 29.700 0.027 0.000 0.756 53 E HN 0.110 nan 8.360 nan 0.000 0.459 54 V N 0.675 120.609 119.914 0.033 0.000 2.287 54 V HA -0.240 3.900 4.120 0.034 0.000 0.248 54 V C 2.265 178.367 176.094 0.013 0.000 1.053 54 V CA 2.112 64.429 62.300 0.028 0.000 1.027 54 V CB -1.114 30.739 31.823 0.050 0.000 0.646 54 V HN 0.456 nan 8.190 nan 0.000 0.447 55 G N -0.461 108.347 108.800 0.013 0.000 2.422 55 G HA2 -0.197 3.783 3.960 0.034 0.000 0.218 55 G HA3 -0.197 3.783 3.960 0.034 0.000 0.218 55 G C 1.661 176.558 174.900 -0.005 0.000 1.146 55 G CA 1.143 46.242 45.100 -0.002 0.000 0.769 55 G HN 0.389 nan 8.290 nan 0.000 0.547 56 V N 1.453 121.368 119.914 0.001 0.000 2.343 56 V HA -0.156 3.985 4.120 0.034 0.000 0.247 56 V C 3.298 179.388 176.094 -0.006 0.000 1.051 56 V CA 2.040 64.339 62.300 -0.002 0.000 1.036 56 V CB -0.789 31.035 31.823 0.002 0.000 0.654 56 V HN 0.484 nan 8.190 nan 0.000 0.451 57 A N -0.066 122.750 122.820 -0.006 0.000 1.873 57 A HA -0.154 4.187 4.320 0.034 0.000 0.215 57 A C 2.173 179.750 177.584 -0.012 0.000 1.186 57 A CA 1.856 53.887 52.037 -0.010 0.000 0.616 57 A CB -0.515 18.477 19.000 -0.013 0.000 0.823 57 A HN 0.492 nan 8.150 nan 0.000 0.442 58 I N -0.702 119.861 120.570 -0.012 0.000 2.127 58 I HA -0.307 3.884 4.170 0.034 0.000 0.241 58 I C 2.789 178.893 176.117 -0.021 0.000 1.075 58 I CA 1.927 63.218 61.300 -0.016 0.000 1.334 58 I CB -0.337 37.650 38.000 -0.023 0.000 1.040 58 I HN 0.415 nan 8.210 nan 0.000 0.405 59 Q N 1.212 120.999 119.800 -0.022 0.000 2.084 59 Q HA -0.269 4.091 4.340 0.034 0.000 0.202 59 Q C 1.937 177.928 176.000 -0.015 0.000 0.978 59 Q CA 1.871 57.662 55.803 -0.021 0.000 0.844 59 Q CB -0.180 28.546 28.738 -0.020 0.000 0.898 59 Q HN 0.375 nan 8.270 nan 0.000 0.426 60 E N -0.264 119.929 120.200 -0.012 0.000 2.110 60 E HA -0.143 4.227 4.350 0.034 0.000 0.193 60 E C 1.483 178.078 176.600 -0.009 0.000 0.988 60 E CA 1.245 57.639 56.400 -0.010 0.000 0.804 60 E CB 0.044 29.739 29.700 -0.008 0.000 0.745 60 E HN 0.171 nan 8.360 nan 0.000 0.458 61 K N -0.051 120.343 120.400 -0.010 0.000 2.155 61 K HA -0.029 4.312 4.320 0.034 0.000 0.203 61 K C 2.191 178.787 176.600 -0.007 0.000 1.052 61 K CA 0.655 56.938 56.287 -0.008 0.000 0.948 61 K CB -0.250 32.246 32.500 -0.008 0.000 0.728 61 K HN 0.277 nan 8.250 nan 0.000 0.448 62 L N 0.363 121.580 121.223 -0.010 0.000 2.056 62 L HA -0.078 4.282 4.340 0.034 0.000 0.207 62 L C 2.816 179.682 176.870 -0.007 0.000 1.078 62 L CA 1.045 55.879 54.840 -0.009 0.000 0.749 62 L CB -0.370 41.678 42.059 -0.018 0.000 0.901 62 L HN 0.154 nan 8.230 nan 0.000 0.433 63 R N 0.695 121.190 120.500 -0.008 0.000 2.081 63 R HA -0.182 4.178 4.340 0.034 0.000 0.235 63 R C 1.926 178.224 176.300 -0.004 0.000 1.131 63 R CA 1.607 57.703 56.100 -0.006 0.000 0.960 63 R CB -0.081 30.215 30.300 -0.007 0.000 0.856 63 R HN 0.403 nan 8.270 nan 0.000 0.436 64 E N 0.362 120.560 120.200 -0.004 0.000 2.418 64 E HA -0.126 4.245 4.350 0.034 0.000 0.197 64 E C -0.118 176.481 176.600 -0.002 0.000 1.026 64 E CA 0.301 56.699 56.400 -0.003 0.000 0.862 64 E CB 0.193 29.891 29.700 -0.004 0.000 0.799 64 E HN 0.337 nan 8.360 nan 0.000 0.518 65 Q N -1.097 118.703 119.800 -0.001 0.000 2.487 65 Q HA -0.202 4.158 4.340 0.034 0.000 0.279 65 Q C 0.892 176.893 176.000 0.001 0.000 1.228 65 Q CA 0.221 56.024 55.803 0.001 0.000 0.873 65 Q CB -1.948 26.791 28.738 0.001 0.000 1.260 65 Q HN 0.200 nan 8.270 nan 0.000 0.471 66 V N -1.031 118.883 119.914 -0.000 0.000 2.548 66 V HA -0.085 4.055 4.120 0.034 0.000 0.249 66 V C 1.070 177.166 176.094 0.003 0.000 1.055 66 V CA 1.732 64.032 62.300 -0.000 0.000 1.065 66 V CB 0.227 32.048 31.823 -0.003 0.000 0.681 66 V HN 0.423 nan 8.190 nan 0.000 0.462 67 V N -3.385 116.532 119.914 0.005 0.000 3.147 67 V HA 0.569 4.709 4.120 0.034 0.000 0.306 67 V C -0.918 175.184 176.094 0.012 0.000 1.209 67 V CA -1.479 60.828 62.300 0.012 0.000 1.023 67 V CB 2.100 33.933 31.823 0.018 0.000 1.059 67 V HN 0.107 nan 8.190 nan 0.000 0.435 68 K N 0.757 121.169 120.400 0.019 0.000 2.098 68 K HA 0.504 4.844 4.320 0.034 0.000 0.261 68 K C 0.741 177.357 176.600 0.027 0.000 0.987 68 K CA -0.835 55.465 56.287 0.021 0.000 0.916 68 K CB 1.717 34.232 32.500 0.025 0.000 1.039 68 K HN 0.756 nan 8.250 nan 0.000 0.455 69 R N 1.835 122.350 120.500 0.025 0.000 2.105 69 R HA -0.177 4.183 4.340 0.034 0.000 0.239 69 R C 0.950 177.290 176.300 0.067 0.000 1.135 69 R CA 1.888 57.999 56.100 0.019 0.000 0.967 69 R CB -0.150 30.159 30.300 0.014 0.000 0.861 69 R HN 0.621 nan 8.270 nan 0.000 0.442 70 E N 0.321 120.574 120.200 0.088 0.000 2.265 70 E HA -0.147 4.223 4.350 0.034 0.000 0.196 70 E C 1.485 178.143 176.600 0.096 0.000 0.996 70 E CA 1.554 58.016 56.400 0.104 0.000 0.832 70 E CB -0.029 29.712 29.700 0.069 0.000 0.756 70 E HN 0.577 nan 8.360 nan 0.000 0.491 71 E N -0.160 120.087 120.200 0.078 0.000 2.385 71 E HA 0.059 4.429 4.350 0.034 0.000 0.194 71 E C 0.121 176.788 176.600 0.112 0.000 1.013 71 E CA -0.007 56.443 56.400 0.083 0.000 0.866 71 E CB 0.232 29.967 29.700 0.058 0.000 0.832 71 E HN 0.205 nan 8.360 nan 0.000 0.500 72 L N 0.754 122.036 121.223 0.098 0.000 2.399 72 L HA 0.301 4.662 4.340 0.034 0.000 0.266 72 L C -0.488 176.473 176.870 0.152 0.000 1.114 72 L CA -0.586 54.323 54.840 0.116 0.000 0.804 72 L CB 0.679 42.766 42.059 0.046 0.000 1.146 72 L HN -0.027 nan 8.230 nan 0.000 0.451 73 F N 3.979 123.961 119.950 0.052 0.000 2.532 73 F HA 0.462 5.009 4.527 0.033 0.000 0.365 73 F C -0.589 175.233 175.800 0.036 0.000 1.112 73 F CA -0.659 57.348 58.000 0.012 0.000 1.082 73 F CB 0.628 39.596 39.000 -0.053 0.000 1.319 73 F HN 0.082 nan 8.300 nan 0.000 0.457 74 I N 6.532 127.025 120.570 -0.128 0.000 2.336 74 I HA 0.407 4.597 4.170 0.034 0.000 0.292 74 I C -0.410 175.674 176.117 -0.056 0.000 0.991 74 I CA -0.938 60.351 61.300 -0.018 0.000 1.227 74 I CB 1.232 39.181 38.000 -0.086 0.000 1.366 74 I HN 0.108 nan 8.210 nan 0.000 0.466 75 V N 5.231 125.216 119.914 0.119 0.000 2.513 75 V HA 0.660 4.801 4.120 0.034 0.000 0.299 75 V C 0.168 176.332 176.094 0.116 0.000 1.035 75 V CA -0.318 62.060 62.300 0.131 0.000 0.889 75 V CB 1.879 33.857 31.823 0.258 0.000 0.988 75 V HN 0.914 nan 8.190 nan 0.000 0.440 76 S N 3.536 119.316 115.700 0.133 0.000 2.806 76 S HA 0.783 5.273 4.470 0.034 0.000 0.306 76 S C -1.534 173.107 174.600 0.068 0.000 1.167 76 S CA -0.817 57.457 58.200 0.122 0.000 0.847 76 S CB 2.066 65.364 63.200 0.163 0.000 1.216 76 S HN 0.722 nan 8.310 nan 0.000 0.532 77 K N 1.051 121.414 120.400 -0.062 0.000 2.501 77 K HA 0.435 4.775 4.320 0.034 0.000 0.252 77 K C -1.735 174.733 176.600 -0.221 0.000 0.934 77 K CA -0.764 55.322 56.287 -0.334 0.000 0.797 77 K CB 1.935 34.172 32.500 -0.439 0.000 1.270 77 K HN 0.431 nan 8.250 nan 0.000 0.431 78 L N 3.528 124.457 121.223 -0.490 0.000 2.369 78 L HA 0.208 4.568 4.340 0.034 0.000 0.279 78 L C -0.266 176.707 176.870 0.171 0.000 1.108 78 L CA 0.027 54.771 54.840 -0.160 0.000 0.852 78 L CB 0.171 42.039 42.059 -0.319 0.000 1.169 78 L HN 0.644 nan 8.230 nan 0.000 0.452 79 W N 5.858 127.245 121.300 0.145 0.000 2.161 79 W HA 0.090 4.777 4.660 0.045 0.000 0.344 79 W C 0.812 177.394 176.519 0.106 0.000 1.262 79 W CA -0.905 56.508 57.345 0.112 0.000 1.270 79 W CB 1.324 30.825 29.460 0.068 0.000 1.126 79 W HN 0.659 nan 8.180 nan 0.000 0.598 80 C N 1.421 119.705 119.300 -1.692 0.000 2.419 80 C HA -0.202 4.278 4.460 0.034 0.000 0.281 80 C C 2.503 176.900 174.990 -0.987 0.000 1.336 80 C CA 1.872 59.880 59.018 -1.684 0.000 1.770 80 C CB -1.769 24.235 27.740 -2.895 0.000 1.929 80 C HN 0.741 nan 8.230 nan 0.000 0.509 81 T N -3.319 110.890 114.554 -0.576 0.000 3.194 81 T HA 0.024 4.394 4.350 0.034 0.000 0.251 81 T C 0.499 174.945 174.700 -0.423 0.000 1.132 81 T CA 0.648 62.551 62.100 -0.328 0.000 1.028 81 T CB -0.555 68.226 68.868 -0.145 0.000 0.976 81 T HN 0.634 nan 8.240 nan 0.000 0.535 82 Y N 0.151 120.486 120.300 0.059 0.000 2.706 82 Y HA 0.343 4.913 4.550 0.033 0.000 0.255 82 Y C 0.660 176.653 175.900 0.154 0.000 1.163 82 Y CA -1.249 56.921 58.100 0.116 0.000 1.174 82 Y CB -0.206 38.327 38.460 0.123 0.000 1.200 82 Y HN 0.469 nan 8.280 nan 0.000 0.544 83 H N 1.629 120.714 119.070 0.024 0.000 2.680 83 H HA 0.229 4.797 4.556 0.020 0.000 0.224 83 H C -0.451 174.896 175.328 0.032 0.000 1.866 83 H CA -0.278 55.779 56.048 0.015 0.000 1.302 83 H CB 0.131 29.873 29.762 -0.035 0.000 1.709 83 H HN 0.239 nan 8.280 nan 0.000 0.537 84 E N 0.968 121.266 120.200 0.163 0.000 2.275 84 E HA 0.142 4.512 4.350 0.034 0.000 0.270 84 E C 0.937 177.593 176.600 0.092 0.000 0.882 84 E CA -0.527 55.940 56.400 0.111 0.000 0.758 84 E CB 1.582 31.338 29.700 0.094 0.000 1.195 84 E HN 0.489 nan 8.360 nan 0.000 0.419 85 K N 2.078 122.519 120.400 0.068 0.000 2.052 85 K HA -0.176 4.164 4.320 0.034 0.000 0.215 85 K C 1.680 178.309 176.600 0.049 0.000 1.053 85 K CA 2.280 58.596 56.287 0.049 0.000 0.934 85 K CB -1.145 31.378 32.500 0.039 0.000 0.717 85 K HN 0.581 nan 8.250 nan 0.000 0.450 86 G N -0.626 108.207 108.800 0.055 0.000 3.026 86 G HA2 0.308 4.288 3.960 0.034 0.000 0.208 86 G HA3 0.308 4.288 3.960 0.034 0.000 0.208 86 G C 1.268 176.210 174.900 0.070 0.000 1.169 86 G CA 0.406 45.537 45.100 0.051 0.000 0.788 86 G HN 0.405 nan 8.290 nan 0.000 0.533 87 L N -0.447 120.837 121.223 0.102 0.000 2.672 87 L HA 0.148 4.508 4.340 0.034 0.000 0.236 87 L C 2.437 179.390 176.870 0.139 0.000 1.092 87 L CA -0.048 54.885 54.840 0.155 0.000 0.887 87 L CB 0.302 42.510 42.059 0.248 0.000 1.168 87 L HN 0.011 nan 8.230 nan 0.000 0.502 88 V N 0.799 120.774 119.914 0.102 0.000 2.295 88 V HA -0.313 3.827 4.120 0.034 0.000 0.246 88 V C 2.569 178.680 176.094 0.029 0.000 1.049 88 V CA 2.063 64.412 62.300 0.082 0.000 1.024 88 V CB -0.405 31.451 31.823 0.055 0.000 0.648 88 V HN 0.426 nan 8.190 nan 0.000 0.447 89 K N 0.166 120.566 120.400 0.001 0.000 2.057 89 K HA -0.140 4.200 4.320 0.034 0.000 0.207 89 K C 2.139 178.697 176.600 -0.069 0.000 1.049 89 K CA 1.652 57.913 56.287 -0.044 0.000 0.931 89 K CB -0.593 31.885 32.500 -0.038 0.000 0.714 89 K HN 0.489 nan 8.250 nan 0.000 0.440 90 G N 0.201 108.976 108.800 -0.042 0.000 2.422 90 G HA2 -0.216 3.764 3.960 0.034 0.000 0.218 90 G HA3 -0.216 3.764 3.960 0.034 0.000 0.218 90 G C 1.528 176.342 174.900 -0.143 0.000 1.140 90 G CA 0.803 45.865 45.100 -0.063 0.000 0.775 90 G HN 0.432 nan 8.290 nan 0.000 0.545 91 A N -0.027 122.675 122.820 -0.197 0.000 1.902 91 A HA -0.113 4.228 4.320 0.034 0.000 0.217 91 A C 2.574 179.997 177.584 -0.269 0.000 1.181 91 A CA 1.764 53.554 52.037 -0.412 0.000 0.623 91 A CB -1.203 17.474 19.000 -0.539 0.000 0.818 91 A HN 0.487 nan 8.150 nan 0.000 0.443 92 C N -0.554 118.626 119.300 -0.201 0.000 2.429 92 C HA -0.129 4.351 4.460 0.034 0.000 0.277 92 C C 2.792 177.598 174.990 -0.306 0.000 1.262 92 C CA 1.608 60.384 59.018 -0.403 0.000 1.733 92 C CB -1.445 25.976 27.740 -0.532 0.000 2.010 92 C HN 0.689 nan 8.230 nan 0.000 0.483 93 Q N 0.150 119.824 119.800 -0.210 0.000 2.167 93 Q HA -0.198 4.162 4.340 0.034 0.000 0.202 93 Q C 2.193 178.114 176.000 -0.131 0.000 0.970 93 Q CA 1.688 57.399 55.803 -0.154 0.000 0.855 93 Q CB -0.162 28.512 28.738 -0.107 0.000 0.911 93 Q HN 0.552 nan 8.270 nan 0.000 0.438 94 K N 0.479 120.791 120.400 -0.148 0.000 2.057 94 K HA -0.100 4.240 4.320 0.034 0.000 0.207 94 K C 1.915 178.465 176.600 -0.083 0.000 1.049 94 K CA 1.837 58.056 56.287 -0.114 0.000 0.931 94 K CB -0.619 31.778 32.500 -0.171 0.000 0.714 94 K HN 0.011 nan 8.250 nan 0.000 0.440 95 T N 1.401 115.883 114.554 -0.119 0.000 2.746 95 T HA -0.077 4.293 4.350 0.034 0.000 0.267 95 T C 1.695 176.347 174.700 -0.080 0.000 1.039 95 T CA 1.560 63.625 62.100 -0.058 0.000 1.142 95 T CB -0.219 68.618 68.868 -0.051 0.000 0.866 95 T HN 0.135 nan 8.240 nan 0.000 0.444 96 L N 0.654 121.797 121.223 -0.133 0.000 2.042 96 L HA -0.123 4.237 4.340 0.034 0.000 0.210 96 L C 2.858 179.679 176.870 -0.081 0.000 1.076 96 L CA 1.119 55.884 54.840 -0.125 0.000 0.749 96 L CB -0.552 41.421 42.059 -0.143 0.000 0.893 96 L HN 0.236 nan 8.230 nan 0.000 0.432 97 S N -0.529 115.132 115.700 -0.064 0.000 2.368 97 S HA -0.170 4.320 4.470 0.034 0.000 0.224 97 S C 1.524 176.112 174.600 -0.020 0.000 1.029 97 S CA 1.263 59.440 58.200 -0.038 0.000 0.988 97 S CB -0.264 62.919 63.200 -0.028 0.000 0.838 97 S HN 0.426 nan 8.310 nan 0.000 0.462 98 D N 1.559 121.956 120.400 -0.005 0.000 2.117 98 D HA -0.007 4.653 4.640 0.034 0.000 0.197 98 D C 1.624 177.926 176.300 0.004 0.000 0.987 98 D CA 0.793 54.804 54.000 0.018 0.000 0.829 98 D CB -0.287 40.546 40.800 0.055 0.000 0.961 98 D HN 0.311 nan 8.370 nan 0.000 0.460 99 L N -0.320 120.894 121.223 -0.015 0.000 2.552 99 L HA -0.000 4.360 4.340 0.034 0.000 0.227 99 L C 0.247 177.090 176.870 -0.046 0.000 1.146 99 L CA 0.062 54.886 54.840 -0.028 0.000 0.858 99 L CB -0.095 41.938 42.059 -0.044 0.000 0.969 99 L HN -0.081 nan 8.230 nan 0.000 0.451 100 K N 0.442 120.815 120.400 -0.045 0.000 3.125 100 K HA -0.144 4.197 4.320 0.034 0.000 0.268 100 K C -0.836 175.719 176.600 -0.076 0.000 1.078 100 K CA 0.692 56.949 56.287 -0.049 0.000 0.775 100 K CB -1.659 30.820 32.500 -0.036 0.000 1.253 100 K HN 0.227 nan 8.250 nan 0.000 0.486 101 L N -0.428 120.733 121.223 -0.103 0.000 2.323 101 L HA 0.445 4.805 4.340 0.034 0.000 0.265 101 L C 1.015 177.809 176.870 -0.127 0.000 1.012 101 L CA -0.744 54.002 54.840 -0.158 0.000 0.820 101 L CB 1.627 43.544 42.059 -0.236 0.000 1.334 101 L HN 0.169 nan 8.230 nan 0.000 0.427 102 D N -1.210 119.117 120.400 -0.122 0.000 2.398 102 D HA 0.084 4.745 4.640 0.034 0.000 0.210 102 D C -0.484 175.848 176.300 0.055 0.000 1.094 102 D CA 0.197 54.181 54.000 -0.026 0.000 0.839 102 D CB 0.186 41.002 40.800 0.028 0.000 0.963 102 D HN 0.384 nan 8.370 nan 0.000 0.506 103 Y N -1.947 118.282 120.300 -0.119 0.000 2.624 103 Y HA 0.561 5.130 4.550 0.033 0.000 0.334 103 Y C -1.754 174.044 175.900 -0.168 0.000 1.155 103 Y CA -1.620 56.389 58.100 -0.151 0.000 1.046 103 Y CB 0.846 39.219 38.460 -0.145 0.000 1.316 103 Y HN -0.241 nan 8.280 nan 0.000 0.457 104 L N 2.798 123.965 121.223 -0.093 0.000 2.343 104 L HA 0.370 4.730 4.340 0.034 0.000 0.275 104 L C 0.406 177.232 176.870 -0.074 0.000 1.056 104 L CA -0.647 54.093 54.840 -0.166 0.000 0.804 104 L CB 1.299 43.263 42.059 -0.159 0.000 1.203 104 L HN 0.831 nan 8.230 nan 0.000 0.440 105 D N 1.315 121.544 120.400 -0.285 0.000 2.183 105 D HA 0.003 4.663 4.640 0.034 0.000 0.203 105 D C -0.038 176.004 176.300 -0.432 0.000 0.969 105 D CA 1.441 55.128 54.000 -0.521 0.000 0.842 105 D CB 0.597 40.553 40.800 -1.406 0.000 0.957 105 D HN 0.086 nan 8.370 nan 0.000 0.484 106 L N -0.121 120.948 121.223 -0.257 0.000 2.526 106 L HA 0.310 4.670 4.340 0.034 0.000 0.263 106 L C -2.060 174.864 176.870 0.091 0.000 0.943 106 L CA -0.868 53.955 54.840 -0.029 0.000 0.859 106 L CB 2.106 44.239 42.059 0.122 0.000 1.313 106 L HN -0.231 nan 8.230 nan 0.000 0.406 107 Y N 5.085 125.339 120.300 -0.076 0.000 2.361 107 Y HA 0.742 5.311 4.550 0.032 0.000 0.337 107 Y C -1.428 174.435 175.900 -0.061 0.000 0.965 107 Y CA -1.013 57.040 58.100 -0.079 0.000 1.091 107 Y CB 1.530 39.926 38.460 -0.106 0.000 1.182 107 Y HN 0.565 nan 8.280 nan 0.000 0.450 108 L N 6.569 127.606 121.223 -0.310 0.000 2.334 108 L HA 0.528 4.888 4.340 0.034 0.000 0.276 108 L C -0.350 176.300 176.870 -0.367 0.000 1.014 108 L CA -1.074 53.609 54.840 -0.263 0.000 0.815 108 L CB 1.969 43.912 42.059 -0.193 0.000 1.268 108 L HN 0.525 nan 8.230 nan 0.000 0.428 109 I N 1.877 122.326 120.570 -0.201 0.000 2.494 109 I HA -0.065 4.126 4.170 0.034 0.000 0.289 109 I C 1.315 177.437 176.117 0.009 0.000 1.106 109 I CA 0.203 61.441 61.300 -0.104 0.000 1.369 109 I CB 0.383 38.398 38.000 0.025 0.000 1.410 109 I HN 0.725 nan 8.210 nan 0.000 0.523 110 H N 5.875 124.899 119.070 -0.076 0.000 2.321 110 H HA -0.065 4.511 4.556 0.033 0.000 0.300 110 H C -0.280 174.890 175.328 -0.263 0.000 1.087 110 H CA 1.226 57.218 56.048 -0.094 0.000 1.319 110 H CB 0.426 30.252 29.762 0.107 0.000 1.379 110 H HN 0.535 nan 8.280 nan 0.000 0.501 111 W N -1.303 120.043 121.300 0.077 0.000 3.033 111 W HA 0.259 4.936 4.660 0.028 0.000 0.336 111 W C -1.767 174.719 176.519 -0.054 0.000 1.173 111 W CA -2.137 55.173 57.345 -0.058 0.000 1.185 111 W CB 1.353 30.601 29.460 -0.354 0.000 1.425 111 W HN -0.124 nan 8.180 nan 0.000 0.536 112 P HA -0.038 nan 4.420 nan 0.000 0.223 112 P C 0.355 177.543 177.300 -0.186 0.000 1.151 112 P CA 0.850 63.708 63.100 -0.403 0.000 0.787 112 P CB 0.151 31.240 31.700 -1.018 0.000 0.788 113 A N 0.683 123.298 122.820 -0.341 0.000 2.363 113 A HA 0.531 4.871 4.320 0.034 0.000 0.270 113 A C 0.776 177.850 177.584 -0.850 0.000 1.121 113 A CA -0.065 51.571 52.037 -0.669 0.000 0.800 113 A CB -0.047 18.296 19.000 -1.096 0.000 1.052 113 A HN 0.181 nan 8.150 nan 0.000 0.493 114 G N 1.006 109.486 108.800 -0.534 0.000 2.367 114 G HA2 0.583 4.564 3.960 0.034 0.000 0.314 114 G HA3 0.583 4.564 3.960 0.034 0.000 0.314 114 G C -0.752 174.097 174.900 -0.084 0.000 1.130 114 G CA -0.327 44.364 45.100 -0.683 0.000 0.864 114 G HN 0.387 nan 8.290 nan 0.000 0.486 115 F N -0.030 119.723 119.950 -0.329 0.000 2.556 115 F HA 0.511 5.054 4.527 0.026 0.000 0.327 115 F C 0.694 176.421 175.800 -0.122 0.000 1.059 115 F CA -2.113 55.783 58.000 -0.173 0.000 0.953 115 F CB 1.799 40.666 39.000 -0.223 0.000 1.227 115 F HN 0.343 nan 8.300 nan 0.000 0.478 116 K N 3.049 123.530 120.400 0.135 0.000 2.491 116 K HA 0.102 4.442 4.320 0.034 0.000 0.279 116 K C -2.489 174.132 176.600 0.034 0.000 1.026 116 K CA -1.037 55.284 56.287 0.056 0.000 1.070 116 K CB 0.234 32.755 32.500 0.034 0.000 0.887 116 K HN 0.177 nan 8.250 nan 0.000 0.481 117 P HA 0.213 nan 4.420 nan 0.000 0.272 117 P C -0.281 177.012 177.300 -0.012 0.000 1.230 117 P CA -0.214 62.857 63.100 -0.048 0.000 0.788 117 P CB 1.140 32.818 31.700 -0.036 0.000 0.949 118 G N -0.574 108.212 108.800 -0.022 0.000 2.352 118 G HA2 0.049 4.029 3.960 0.034 0.000 0.283 118 G HA3 0.049 4.029 3.960 0.034 0.000 0.283 118 G C 0.373 175.290 174.900 0.029 0.000 1.308 118 G CA -0.499 44.610 45.100 0.015 0.000 0.892 118 G HN 0.125 nan 8.290 nan 0.000 0.504 119 K N 0.131 120.545 120.400 0.024 0.000 2.097 119 K HA 0.126 4.466 4.320 0.034 0.000 0.205 119 K C 0.956 177.509 176.600 -0.079 0.000 1.050 119 K CA 1.460 57.744 56.287 -0.006 0.000 0.938 119 K CB -0.303 32.185 32.500 -0.019 0.000 0.718 119 K HN 0.542 nan 8.250 nan 0.000 0.442 120 E N 0.501 120.689 120.200 -0.020 0.000 2.324 120 E HA 0.105 4.475 4.350 0.034 0.000 0.271 120 E C 0.554 177.263 176.600 0.181 0.000 1.028 120 E CA -0.100 56.304 56.400 0.006 0.000 0.890 120 E CB 0.461 30.200 29.700 0.064 0.000 1.004 120 E HN 0.119 nan 8.360 nan 0.000 0.431 121 F N 0.881 120.941 119.950 0.185 0.000 2.325 121 F HA -0.003 4.542 4.527 0.031 0.000 0.299 121 F C 0.995 176.955 175.800 0.267 0.000 1.090 121 F CA 0.497 58.633 58.000 0.227 0.000 1.392 121 F CB -0.102 38.870 39.000 -0.046 0.000 1.053 121 F HN 0.300 nan 8.300 nan 0.000 0.521 122 F N 1.611 121.824 119.950 0.438 0.000 2.550 122 F HA 0.343 4.893 4.527 0.038 0.000 0.348 122 F C -2.331 173.487 175.800 0.031 0.000 1.219 122 F CA -2.736 55.389 58.000 0.207 0.000 1.203 122 F CB 0.305 39.390 39.000 0.143 0.000 1.436 122 F HN -0.280 nan 8.300 nan 0.000 0.541 123 P HA 0.161 nan 4.420 nan 0.000 0.271 123 P C -0.605 176.679 177.300 -0.028 0.000 1.226 123 P CA 0.249 63.375 63.100 0.044 0.000 0.765 123 P CB 1.390 33.110 31.700 0.034 0.000 0.835 124 L N 2.842 124.058 121.223 -0.012 0.000 2.330 124 L HA 0.397 4.757 4.340 0.034 0.000 0.271 124 L C 0.904 177.752 176.870 -0.036 0.000 1.013 124 L CA -1.073 53.743 54.840 -0.039 0.000 0.816 124 L CB 1.460 43.502 42.059 -0.027 0.000 1.287 124 L HN 0.354 nan 8.230 nan 0.000 0.435 125 D N 0.158 120.529 120.400 -0.048 0.000 2.433 125 D HA 0.199 4.859 4.640 0.034 0.000 0.255 125 D C 0.905 177.186 176.300 -0.032 0.000 1.226 125 D CA 0.008 53.985 54.000 -0.038 0.000 1.015 125 D CB 0.548 41.321 40.800 -0.044 0.000 1.091 125 D HN 0.612 nan 8.370 nan 0.000 0.527 126 E N -0.747 119.437 120.200 -0.027 0.000 2.409 126 E HA -0.066 4.304 4.350 0.034 0.000 0.198 126 E C 1.621 178.205 176.600 -0.026 0.000 1.024 126 E CA 1.175 57.561 56.400 -0.023 0.000 0.861 126 E CB -0.633 29.056 29.700 -0.019 0.000 0.788 126 E HN 0.380 nan 8.360 nan 0.000 0.521 127 S N -1.396 114.284 115.700 -0.033 0.000 2.557 127 S HA 0.446 4.936 4.470 0.034 0.000 0.223 127 S C 1.645 176.218 174.600 -0.044 0.000 0.969 127 S CA 0.366 58.545 58.200 -0.036 0.000 0.927 127 S CB 0.686 63.864 63.200 -0.036 0.000 0.806 127 S HN 1.217 nan 8.310 nan 0.000 0.489 128 G N 2.356 111.127 108.800 -0.048 0.000 2.157 128 G HA2 -0.209 3.771 3.960 0.034 0.000 0.239 128 G HA3 -0.209 3.771 3.960 0.034 0.000 0.239 128 G C -0.267 174.586 174.900 -0.077 0.000 0.982 128 G CA -0.541 44.524 45.100 -0.058 0.000 0.650 128 G HN 0.468 nan 8.290 nan 0.000 0.527 129 N N 0.145 118.797 118.700 -0.079 0.000 2.518 129 N HA 0.396 5.156 4.740 0.034 0.000 0.283 129 N C 0.398 175.838 175.510 -0.118 0.000 1.119 129 N CA -0.192 52.798 53.050 -0.100 0.000 0.983 129 N CB 2.337 40.769 38.487 -0.091 0.000 1.139 129 N HN 0.157 nan 8.380 nan 0.000 0.465 130 V N 1.943 121.759 119.914 -0.163 0.000 2.843 130 V HA 0.003 4.143 4.120 0.034 0.000 0.305 130 V C -0.085 175.890 176.094 -0.197 0.000 1.065 130 V CA -0.185 61.958 62.300 -0.262 0.000 1.116 130 V CB 0.965 32.474 31.823 -0.523 0.000 0.968 130 V HN 0.310 nan 8.190 nan 0.000 0.487 131 V N 9.281 129.085 119.914 -0.184 0.000 2.368 131 V HA 0.307 4.447 4.120 0.034 0.000 0.266 131 V C -2.068 173.999 176.094 -0.044 0.000 1.045 131 V CA -1.405 60.837 62.300 -0.097 0.000 0.899 131 V CB 0.990 32.779 31.823 -0.056 0.000 1.006 131 V HN 0.849 nan 8.190 nan 0.000 0.470 132 P HA 0.179 nan 4.420 nan 0.000 0.274 132 P C -0.311 177.020 177.300 0.050 0.000 1.246 132 P CA -0.126 62.994 63.100 0.033 0.000 0.795 132 P CB 0.649 32.198 31.700 -0.251 0.000 1.006 133 S N 0.389 116.152 115.700 0.104 0.000 2.541 133 S HA 0.213 4.703 4.470 0.034 0.000 0.283 133 S C 0.618 175.244 174.600 0.044 0.000 1.196 133 S CA -0.535 57.701 58.200 0.060 0.000 1.062 133 S CB 0.111 63.343 63.200 0.055 0.000 1.009 133 S HN 0.448 nan 8.310 nan 0.000 0.502 134 D N 2.256 122.673 120.400 0.028 0.000 2.349 134 D HA 0.039 4.699 4.640 0.034 0.000 0.224 134 D C 0.295 176.624 176.300 0.048 0.000 1.029 134 D CA 0.120 54.134 54.000 0.023 0.000 0.879 134 D CB -0.603 40.203 40.800 0.011 0.000 0.906 134 D HN 0.367 nan 8.370 nan 0.000 0.528 135 T N 0.293 114.890 114.554 0.072 0.000 2.901 135 T HA 0.446 4.816 4.350 0.034 0.000 0.301 135 T C 0.602 175.370 174.700 0.114 0.000 1.012 135 T CA 0.083 62.239 62.100 0.093 0.000 1.135 135 T CB 0.401 69.338 68.868 0.116 0.000 0.936 135 T HN 0.453 nan 8.240 nan 0.000 0.539 136 N N 1.831 120.590 118.700 0.099 0.000 2.493 136 N HA 0.368 5.129 4.740 0.034 0.000 0.275 136 N C 1.630 177.214 175.510 0.123 0.000 1.186 136 N CA -0.342 52.766 53.050 0.098 0.000 0.978 136 N CB 0.013 38.544 38.487 0.073 0.000 1.184 136 N HN 0.815 nan 8.380 nan 0.000 0.487 137 I N -2.355 118.284 120.570 0.115 0.000 2.454 137 I HA -0.129 4.062 4.170 0.034 0.000 0.254 137 I C 1.233 177.463 176.117 0.189 0.000 1.156 137 I CA 1.187 62.580 61.300 0.154 0.000 1.433 137 I CB -0.192 37.885 38.000 0.128 0.000 1.082 137 I HN 0.414 nan 8.210 nan 0.000 0.432 138 L N 1.386 122.696 121.223 0.146 0.000 2.109 138 L HA -0.093 4.268 4.340 0.034 0.000 0.207 138 L C 2.131 179.108 176.870 0.178 0.000 1.086 138 L CA 1.686 56.625 54.840 0.165 0.000 0.760 138 L CB -1.101 41.021 42.059 0.104 0.000 0.910 138 L HN 0.243 nan 8.230 nan 0.000 0.437 139 D N -1.318 119.158 120.400 0.127 0.000 2.183 139 D HA -0.100 4.561 4.640 0.034 0.000 0.203 139 D C 2.044 178.400 176.300 0.094 0.000 0.969 139 D CA 1.306 55.365 54.000 0.100 0.000 0.842 139 D CB 0.023 40.869 40.800 0.076 0.000 0.957 139 D HN 0.264 nan 8.370 nan 0.000 0.484 140 T N 0.299 114.914 114.554 0.101 0.000 2.746 140 T HA -0.163 4.207 4.350 0.034 0.000 0.267 140 T C 1.654 176.398 174.700 0.074 0.000 1.039 140 T CA 0.625 62.750 62.100 0.041 0.000 1.142 140 T CB -0.250 68.575 68.868 -0.071 0.000 0.866 140 T HN 0.370 nan 8.240 nan 0.000 0.444 141 W N 1.905 123.196 121.300 -0.014 0.000 2.338 141 W HA -0.155 4.518 4.660 0.022 0.000 0.304 141 W C 2.551 179.077 176.519 0.012 0.000 1.212 141 W CA 1.196 58.538 57.345 -0.005 0.000 1.264 141 W CB -0.386 29.082 29.460 0.013 0.000 1.142 141 W HN 0.305 nan 8.180 nan 0.000 0.512 142 A N 0.833 123.687 122.820 0.057 0.000 1.940 142 A HA -0.127 4.213 4.320 0.034 0.000 0.219 142 A C 2.116 179.642 177.584 -0.098 0.000 1.176 142 A CA 2.609 54.629 52.037 -0.029 0.000 0.631 142 A CB -1.269 17.752 19.000 0.035 0.000 0.814 142 A HN 0.310 nan 8.150 nan 0.000 0.446 143 A N -0.863 121.913 122.820 -0.073 0.000 1.933 143 A HA -0.100 4.241 4.320 0.034 0.000 0.218 143 A C 2.172 179.677 177.584 -0.132 0.000 1.175 143 A CA 1.836 53.829 52.037 -0.072 0.000 0.628 143 A CB -0.464 18.518 19.000 -0.029 0.000 0.814 143 A HN 0.445 nan 8.150 nan 0.000 0.444 144 M N -0.334 119.119 119.600 -0.246 0.000 2.117 144 M HA -0.152 4.348 4.480 0.034 0.000 0.262 144 M C 1.872 177.953 176.300 -0.366 0.000 1.065 144 M CA 1.527 56.620 55.300 -0.346 0.000 1.114 144 M CB -1.469 30.751 32.600 -0.633 0.000 1.361 144 M HN 0.535 nan 8.290 nan 0.000 0.408 145 E N 0.228 120.175 120.200 -0.422 0.000 2.118 145 E HA -0.196 4.174 4.350 0.034 0.000 0.195 145 E C 1.896 178.477 176.600 -0.033 0.000 0.992 145 E CA 1.048 57.354 56.400 -0.156 0.000 0.804 145 E CB -0.133 29.508 29.700 -0.099 0.000 0.741 145 E HN 0.591 nan 8.360 nan 0.000 0.458 146 E N 0.610 120.767 120.200 -0.071 0.000 2.153 146 E HA -0.181 4.189 4.350 0.034 0.000 0.194 146 E C 2.172 178.737 176.600 -0.058 0.000 0.988 146 E CA 0.721 57.097 56.400 -0.040 0.000 0.811 146 E CB -0.100 29.575 29.700 -0.041 0.000 0.746 146 E HN 0.313 nan 8.360 nan 0.000 0.466 147 L N 0.528 121.696 121.223 -0.092 0.000 2.141 147 L HA -0.156 4.204 4.340 0.034 0.000 0.209 147 L C 2.471 179.264 176.870 -0.127 0.000 1.094 147 L CA 0.551 55.325 54.840 -0.109 0.000 0.763 147 L CB -0.455 41.533 42.059 -0.119 0.000 0.908 147 L HN 0.028 nan 8.230 nan 0.000 0.437 148 V N -0.195 119.627 119.914 -0.153 0.000 2.295 148 V HA -0.294 3.846 4.120 0.034 0.000 0.246 148 V C 1.979 177.984 176.094 -0.148 0.000 1.049 148 V CA 1.971 64.136 62.300 -0.224 0.000 1.024 148 V CB -0.486 31.062 31.823 -0.459 0.000 0.648 148 V HN 0.435 nan 8.190 nan 0.000 0.447 149 D N -0.368 120.002 120.400 -0.050 0.000 2.312 149 D HA -0.097 4.563 4.640 0.034 0.000 0.211 149 D C 1.961 178.240 176.300 -0.036 0.000 0.964 149 D CA 0.776 54.773 54.000 -0.004 0.000 0.877 149 D CB -0.025 40.808 40.800 0.056 0.000 0.924 149 D HN 0.590 nan 8.370 nan 0.000 0.515 150 E N -0.607 119.560 120.200 -0.056 0.000 2.474 150 E HA 0.214 4.584 4.350 0.034 0.000 0.195 150 E C 1.192 177.748 176.600 -0.073 0.000 1.039 150 E CA 0.214 56.579 56.400 -0.058 0.000 0.881 150 E CB 0.588 30.253 29.700 -0.058 0.000 0.970 150 E HN 0.185 nan 8.360 nan 0.000 0.486 151 G N 1.132 109.876 108.800 -0.093 0.000 2.148 151 G HA2 -0.293 3.687 3.960 0.034 0.000 0.254 151 G HA3 -0.293 3.687 3.960 0.034 0.000 0.254 151 G C 0.783 175.628 174.900 -0.093 0.000 0.981 151 G CA 0.302 45.337 45.100 -0.108 0.000 0.670 151 G HN 0.196 nan 8.290 nan 0.000 0.528 152 L N -0.166 120.997 121.223 -0.100 0.000 2.156 152 L HA 0.356 4.716 4.340 0.034 0.000 0.208 152 L C 1.628 178.437 176.870 -0.101 0.000 1.095 152 L CA 2.015 56.793 54.840 -0.105 0.000 0.770 152 L CB 0.074 42.038 42.059 -0.158 0.000 0.914 152 L HN 0.832 nan 8.230 nan 0.000 0.439 153 V N -5.625 114.216 119.914 -0.121 0.000 2.925 153 V HA 0.474 4.615 4.120 0.034 0.000 0.311 153 V C 0.514 176.528 176.094 -0.134 0.000 1.104 153 V CA -0.881 61.354 62.300 -0.107 0.000 0.954 153 V CB 2.132 33.881 31.823 -0.124 0.000 1.022 153 V HN -0.102 nan 8.190 nan 0.000 0.427 154 K N 1.949 122.276 120.400 -0.121 0.000 2.284 154 K HA 0.563 4.904 4.320 0.034 0.000 0.198 154 K C 0.555 177.059 176.600 -0.160 0.000 1.048 154 K CA 1.307 57.492 56.287 -0.169 0.000 0.987 154 K CB 0.872 33.274 32.500 -0.164 0.000 0.800 154 K HN 1.115 nan 8.250 nan 0.000 0.486 155 A N 1.322 124.072 122.820 -0.117 0.000 2.549 155 A HA 0.677 5.017 4.320 0.034 0.000 0.297 155 A C -0.794 176.766 177.584 -0.041 0.000 1.061 155 A CA -0.896 51.099 52.037 -0.071 0.000 0.690 155 A CB 1.222 20.233 19.000 0.019 0.000 1.287 155 A HN 0.176 nan 8.150 nan 0.000 0.402 156 I N -0.857 119.699 120.570 -0.024 0.000 2.740 156 I HA 1.003 5.193 4.170 0.034 0.000 0.303 156 I C 0.190 176.414 176.117 0.179 0.000 1.044 156 I CA -0.790 60.510 61.300 -0.001 0.000 1.064 156 I CB 2.278 40.127 38.000 -0.251 0.000 1.249 156 I HN 0.916 nan 8.210 nan 0.000 0.433 157 G N 3.806 112.715 108.800 0.181 0.000 2.706 157 G HA2 0.703 4.683 3.960 0.034 0.000 0.307 157 G HA3 0.703 4.683 3.960 0.034 0.000 0.307 157 G C -1.292 173.618 174.900 0.016 0.000 1.307 157 G CA -0.800 44.396 45.100 0.159 0.000 0.790 157 G HN 0.984 nan 8.290 nan 0.000 0.503 158 I N -2.830 117.607 120.570 -0.222 0.000 3.042 158 I HA 0.903 5.093 4.170 0.034 0.000 0.310 158 I C -0.896 175.027 176.117 -0.323 0.000 1.117 158 I CA -1.098 59.874 61.300 -0.546 0.000 1.003 158 I CB 2.275 39.464 38.000 -1.351 0.000 1.228 158 I HN 0.652 nan 8.210 nan 0.000 0.443 159 S N 2.112 117.676 115.700 -0.225 0.000 2.543 159 S HA 0.411 4.902 4.470 0.034 0.000 0.271 159 S C -0.322 174.283 174.600 0.008 0.000 1.148 159 S CA -0.488 57.663 58.200 -0.082 0.000 0.914 159 S CB 0.863 63.977 63.200 -0.142 0.000 1.096 159 S HN 0.938 nan 8.310 nan 0.000 0.471 160 N N 1.203 119.892 118.700 -0.017 0.000 2.741 160 N HA -0.151 4.609 4.740 0.034 0.000 0.251 160 N C -1.085 174.495 175.510 0.116 0.000 1.112 160 N CA 0.872 53.897 53.050 -0.042 0.000 0.750 160 N CB -1.399 36.713 38.487 -0.624 0.000 1.119 160 N HN 0.461 nan 8.380 nan 0.000 0.561 161 F N 2.054 121.947 119.950 -0.095 0.000 2.438 161 F HA 0.215 4.761 4.527 0.031 0.000 0.356 161 F C 1.499 177.284 175.800 -0.024 0.000 1.099 161 F CA -1.162 56.795 58.000 -0.073 0.000 1.185 161 F CB 0.503 39.456 39.000 -0.080 0.000 1.115 161 F HN 0.095 nan 8.300 nan 0.000 0.526 162 N N 1.505 120.253 118.700 0.080 0.000 2.327 162 N HA -0.013 4.748 4.740 0.034 0.000 0.257 162 N C 1.336 176.905 175.510 0.098 0.000 1.281 162 N CA -0.082 53.025 53.050 0.096 0.000 0.942 162 N CB -0.069 38.452 38.487 0.057 0.000 1.199 162 N HN 0.582 nan 8.380 nan 0.000 0.532 163 H N -0.190 118.853 119.070 -0.045 0.000 2.289 163 H HA -0.081 4.495 4.556 0.033 0.000 0.296 163 H C 1.549 176.752 175.328 -0.209 0.000 1.091 163 H CA 2.048 57.976 56.048 -0.200 0.000 1.274 163 H CB -0.105 29.490 29.762 -0.279 0.000 1.364 163 H HN 0.528 nan 8.280 nan 0.000 0.490 164 L N 0.260 121.533 121.223 0.083 0.000 2.141 164 L HA -0.185 4.175 4.340 0.034 0.000 0.209 164 L C 2.821 179.698 176.870 0.011 0.000 1.094 164 L CA 1.160 56.024 54.840 0.040 0.000 0.763 164 L CB -0.359 41.710 42.059 0.018 0.000 0.908 164 L HN 0.344 nan 8.230 nan 0.000 0.437 165 Q N -0.738 119.069 119.800 0.010 0.000 2.123 165 Q HA -0.122 4.238 4.340 0.034 0.000 0.199 165 Q C 2.370 178.470 176.000 0.166 0.000 0.966 165 Q CA 1.071 56.887 55.803 0.022 0.000 0.845 165 Q CB -0.023 28.624 28.738 -0.152 0.000 0.907 165 Q HN 0.330 nan 8.270 nan 0.000 0.439 166 V N 1.344 121.353 119.914 0.159 0.000 2.295 166 V HA -0.288 3.852 4.120 0.034 0.000 0.246 166 V C 2.183 178.311 176.094 0.057 0.000 1.049 166 V CA 2.163 64.529 62.300 0.109 0.000 1.024 166 V CB -0.587 31.322 31.823 0.145 0.000 0.648 166 V HN 0.420 nan 8.190 nan 0.000 0.447 167 E N -0.341 119.892 120.200 0.056 0.000 2.118 167 E HA -0.297 4.073 4.350 0.034 0.000 0.195 167 E C 2.232 178.844 176.600 0.020 0.000 0.992 167 E CA 1.831 58.268 56.400 0.062 0.000 0.804 167 E CB -0.170 29.537 29.700 0.011 0.000 0.741 167 E HN 0.575 nan 8.360 nan 0.000 0.458 168 M N 0.394 120.002 119.600 0.012 0.000 2.080 168 M HA -0.208 4.293 4.480 0.034 0.000 0.260 168 M C 1.896 178.175 176.300 -0.035 0.000 1.068 168 M CA 1.469 56.770 55.300 0.001 0.000 1.109 168 M CB -0.038 32.569 32.600 0.011 0.000 1.342 168 M HN 0.188 nan 8.290 nan 0.000 0.405 169 I N 0.517 121.036 120.570 -0.085 0.000 2.179 169 I HA -0.291 3.899 4.170 0.034 0.000 0.242 169 I C 2.333 178.316 176.117 -0.223 0.000 1.088 169 I CA 1.620 62.767 61.300 -0.254 0.000 1.357 169 I CB -1.496 36.189 38.000 -0.524 0.000 1.051 169 I HN 0.427 nan 8.210 nan 0.000 0.409 170 L N 0.564 121.696 121.223 -0.152 0.000 2.191 170 L HA -0.186 4.174 4.340 0.034 0.000 0.212 170 L C 1.455 178.292 176.870 -0.054 0.000 1.103 170 L CA 1.051 55.829 54.840 -0.104 0.000 0.769 170 L CB -0.591 41.428 42.059 -0.067 0.000 0.908 170 L HN 0.297 nan 8.230 nan 0.000 0.438 171 N N -0.043 118.637 118.700 -0.033 0.000 2.322 171 N HA -0.005 4.755 4.740 0.034 0.000 0.194 171 N C 0.381 175.886 175.510 -0.009 0.000 1.126 171 N CA 0.201 53.245 53.050 -0.011 0.000 0.845 171 N CB 0.058 38.547 38.487 0.005 0.000 0.976 171 N HN 0.230 nan 8.380 nan 0.000 0.475 172 K N 2.242 122.631 120.400 -0.019 0.000 2.447 172 K HA 0.070 4.411 4.320 0.034 0.000 0.281 172 K C -2.414 174.197 176.600 0.018 0.000 1.031 172 K CA -1.136 55.155 56.287 0.007 0.000 1.019 172 K CB 0.441 32.954 32.500 0.022 0.000 0.918 172 K HN -0.113 nan 8.250 nan 0.000 0.476 173 P HA 0.013 nan 4.420 nan 0.000 0.263 173 P C 0.088 177.401 177.300 0.023 0.000 1.195 173 P CA 0.676 63.787 63.100 0.018 0.000 0.762 173 P CB 0.699 32.410 31.700 0.018 0.000 0.799 174 G N 2.232 111.038 108.800 0.011 0.000 2.143 174 G HA2 -0.281 3.700 3.960 0.034 0.000 0.248 174 G HA3 -0.281 3.700 3.960 0.034 0.000 0.248 174 G C 0.014 174.917 174.900 0.006 0.000 0.991 174 G CA -0.319 44.783 45.100 0.003 0.000 0.689 174 G HN 0.605 nan 8.290 nan 0.000 0.522 175 L N 0.272 121.510 121.223 0.025 0.000 2.640 175 L HA 0.351 4.711 4.340 0.034 0.000 0.280 175 L C 1.482 178.344 176.870 -0.012 0.000 1.229 175 L CA 1.872 56.746 54.840 0.057 0.000 0.919 175 L CB 0.523 42.607 42.059 0.042 0.000 1.168 175 L HN 0.315 nan 8.230 nan 0.000 0.496 176 K N 3.593 123.956 120.400 -0.061 0.000 2.240 176 K HA 0.103 4.443 4.320 0.034 0.000 0.202 176 K C -0.589 175.700 176.600 -0.519 0.000 1.053 176 K CA 0.253 56.330 56.287 -0.351 0.000 0.973 176 K CB 0.286 32.485 32.500 -0.501 0.000 0.924 176 K HN 0.557 nan 8.250 nan 0.000 0.477 177 Y N 1.737 122.136 120.300 0.165 0.000 2.350 177 Y HA 0.347 4.916 4.550 0.032 0.000 0.338 177 Y C -0.534 175.565 175.900 0.333 0.000 0.961 177 Y CA -1.169 57.035 58.100 0.175 0.000 1.100 177 Y CB 1.537 40.051 38.460 0.090 0.000 1.179 177 Y HN -0.214 nan 8.280 nan 0.000 0.454 178 K N 4.576 125.172 120.400 0.327 0.000 2.258 178 K HA 0.226 4.567 4.320 0.034 0.000 0.264 178 K C -2.451 174.318 176.600 0.282 0.000 1.007 178 K CA -1.611 54.795 56.287 0.199 0.000 0.941 178 K CB 0.174 32.714 32.500 0.067 0.000 0.966 178 K HN 0.333 nan 8.250 nan 0.000 0.480 179 P HA -0.038 nan 4.420 nan 0.000 0.268 179 P C -0.484 176.850 177.300 0.056 0.000 1.204 179 P CA 0.224 63.379 63.100 0.092 0.000 0.768 179 P CB 1.044 32.575 31.700 -0.282 0.000 0.842 180 A N 3.541 126.420 122.820 0.097 0.000 2.021 180 A HA 0.193 4.533 4.320 0.034 0.000 0.216 180 A C 0.772 178.361 177.584 0.008 0.000 1.163 180 A CA 1.085 53.152 52.037 0.049 0.000 0.676 180 A CB 0.076 19.120 19.000 0.073 0.000 0.818 180 A HN 0.437 nan 8.150 nan 0.000 0.453 181 V N 0.138 120.051 119.914 -0.001 0.000 2.971 181 V HA 0.376 4.517 4.120 0.034 0.000 0.309 181 V C -1.536 174.517 176.094 -0.069 0.000 1.130 181 V CA -0.982 61.304 62.300 -0.023 0.000 0.964 181 V CB 2.077 33.908 31.823 0.014 0.000 1.029 181 V HN 0.374 nan 8.190 nan 0.000 0.427 182 N N 2.829 121.486 118.700 -0.073 0.000 2.483 182 N HA 0.305 5.065 4.740 0.034 0.000 0.267 182 N C -0.790 174.700 175.510 -0.033 0.000 0.998 182 N CA -0.355 52.644 53.050 -0.086 0.000 0.918 182 N CB 1.848 40.288 38.487 -0.078 0.000 1.215 182 N HN 0.801 nan 8.380 nan 0.000 0.500 183 Q N 4.580 124.374 119.800 -0.010 0.000 2.322 183 Q HA 0.501 4.861 4.340 0.034 0.000 0.256 183 Q C -0.606 175.446 176.000 0.086 0.000 0.960 183 Q CA -0.523 55.319 55.803 0.065 0.000 0.934 183 Q CB 0.507 29.308 28.738 0.105 0.000 1.200 183 Q HN 0.736 nan 8.270 nan 0.000 0.435 184 I N -0.320 120.227 120.570 -0.038 0.000 2.994 184 I HA 0.528 4.719 4.170 0.034 0.000 0.306 184 I C -0.742 174.888 176.117 -0.813 0.000 1.195 184 I CA -1.230 59.895 61.300 -0.291 0.000 1.001 184 I CB 2.085 39.999 38.000 -0.144 0.000 1.244 184 I HN 0.518 nan 8.210 nan 0.000 0.437 185 E N 2.561 122.010 120.200 -1.252 0.000 2.376 185 E HA 0.282 4.652 4.350 0.034 0.000 0.266 185 E C -1.477 174.832 176.600 -0.485 0.000 1.009 185 E CA -0.103 55.661 56.400 -1.060 0.000 0.902 185 E CB 0.969 30.305 29.700 -0.606 0.000 0.972 185 E HN 0.732 nan 8.360 nan 0.000 0.439 186 C N 5.578 124.691 119.300 -0.312 0.000 2.871 186 C HA 0.583 5.064 4.460 0.034 0.000 0.378 186 C C -1.797 173.121 174.990 -0.120 0.000 1.052 186 C CA -0.376 58.471 59.018 -0.285 0.000 1.250 186 C CB 0.098 27.720 27.740 -0.196 0.000 1.689 186 C HN 1.057 nan 8.230 nan 0.000 0.506 187 H N 2.338 121.472 119.070 0.107 0.000 2.917 187 H HA 0.476 5.052 4.556 0.034 0.000 0.299 187 H C -3.002 172.485 175.328 0.266 0.000 1.418 187 H CA -1.263 54.900 56.048 0.191 0.000 1.138 187 H CB 0.010 29.854 29.762 0.135 0.000 1.830 187 H HN 0.079 nan 8.280 nan 0.000 0.514 188 P HA -0.109 nan 4.420 nan 0.000 0.225 188 P C 0.234 177.804 177.300 0.451 0.000 1.148 188 P CA 1.304 64.582 63.100 0.297 0.000 0.779 188 P CB -0.000 31.718 31.700 0.030 0.000 0.780 189 Y N -1.992 118.681 120.300 0.622 0.000 2.482 189 Y HA 0.348 4.918 4.550 0.033 0.000 0.270 189 Y C 0.977 177.110 175.900 0.388 0.000 1.152 189 Y CA -0.566 57.847 58.100 0.521 0.000 1.292 189 Y CB -0.115 38.720 38.460 0.625 0.000 1.070 189 Y HN -0.135 nan 8.280 nan 0.000 0.528 190 L N 0.426 121.779 121.223 0.217 0.000 2.457 190 L HA 0.272 4.632 4.340 0.034 0.000 0.259 190 L C 0.897 177.688 176.870 -0.133 0.000 1.377 190 L CA 0.077 54.877 54.840 -0.067 0.000 0.887 190 L CB 0.321 42.205 42.059 -0.293 0.000 1.085 190 L HN 0.063 nan 8.230 nan 0.000 0.509 191 T N -2.091 112.479 114.554 0.026 0.000 3.067 191 T HA 0.016 4.386 4.350 0.034 0.000 0.261 191 T C 0.706 175.392 174.700 -0.023 0.000 1.110 191 T CA 0.457 62.579 62.100 0.038 0.000 1.113 191 T CB -0.110 68.835 68.868 0.129 0.000 0.917 191 T HN 0.537 nan 8.240 nan 0.000 0.499 192 Q N 0.000 119.784 119.800 -0.026 0.000 2.494 192 Q HA -0.227 4.133 4.340 0.034 0.000 0.272 192 Q C 0.595 176.591 176.000 -0.007 0.000 1.145 192 Q CA 1.001 56.786 55.803 -0.030 0.000 0.943 192 Q CB -1.868 26.826 28.738 -0.074 0.000 1.338 192 Q HN 0.696 nan 8.270 nan 0.000 0.492 193 E N 0.556 120.762 120.200 0.011 0.000 2.077 193 E HA -0.188 4.182 4.350 0.034 0.000 0.193 193 E C 2.325 178.947 176.600 0.037 0.000 0.989 193 E CA 2.353 58.763 56.400 0.016 0.000 0.800 193 E CB -0.003 29.713 29.700 0.026 0.000 0.746 193 E HN 0.656 nan 8.360 nan 0.000 0.452 194 K N 0.621 121.052 120.400 0.051 0.000 2.025 194 K HA -0.071 4.269 4.320 0.034 0.000 0.207 194 K C 1.978 178.660 176.600 0.138 0.000 1.049 194 K CA 1.492 57.830 56.287 0.084 0.000 0.933 194 K CB -1.156 31.383 32.500 0.064 0.000 0.714 194 K HN 0.109 nan 8.250 nan 0.000 0.438 195 L N 0.435 121.729 121.223 0.117 0.000 2.093 195 L HA 0.100 4.461 4.340 0.034 0.000 0.208 195 L C 2.381 179.318 176.870 0.112 0.000 1.085 195 L CA 1.379 56.306 54.840 0.145 0.000 0.755 195 L CB -0.190 41.929 42.059 0.101 0.000 0.904 195 L HN 0.451 nan 8.230 nan 0.000 0.435 196 I N -0.884 119.714 120.570 0.048 0.000 2.252 196 I HA -0.283 3.907 4.170 0.034 0.000 0.245 196 I C 2.486 178.611 176.117 0.014 0.000 1.102 196 I CA 1.284 62.587 61.300 0.006 0.000 1.385 196 I CB -0.246 37.732 38.000 -0.036 0.000 1.064 196 I HN 0.370 nan 8.210 nan 0.000 0.414 197 Q N 0.504 120.329 119.800 0.042 0.000 2.119 197 Q HA -0.268 4.093 4.340 0.034 0.000 0.201 197 Q C 2.087 178.122 176.000 0.058 0.000 0.972 197 Q CA 1.833 57.658 55.803 0.037 0.000 0.847 197 Q CB -0.587 28.183 28.738 0.054 0.000 0.903 197 Q HN 0.553 nan 8.270 nan 0.000 0.433 198 Y N -0.321 119.979 120.300 -0.000 0.000 2.114 198 Y HA -0.278 4.291 4.550 0.033 0.000 0.284 198 Y C 2.236 178.083 175.900 -0.089 0.000 1.143 198 Y CA 1.864 59.938 58.100 -0.043 0.000 1.135 198 Y CB -0.748 37.651 38.460 -0.103 0.000 0.980 198 Y HN 0.268 nan 8.280 nan 0.000 0.499 199 C N 0.636 119.862 119.300 -0.123 0.000 2.413 199 C HA -0.235 4.246 4.460 0.034 0.000 0.276 199 C C 2.636 177.504 174.990 -0.204 0.000 1.236 199 C CA 1.571 60.467 59.018 -0.203 0.000 1.735 199 C CB -1.252 26.447 27.740 -0.068 0.000 2.031 199 C HN 0.640 nan 8.230 nan 0.000 0.474 200 Q N 0.910 120.631 119.800 -0.132 0.000 2.124 200 Q HA -0.163 4.197 4.340 0.034 0.000 0.202 200 Q C 2.388 178.307 176.000 -0.135 0.000 0.977 200 Q CA 1.901 57.636 55.803 -0.114 0.000 0.850 200 Q CB -0.328 28.363 28.738 -0.078 0.000 0.901 200 Q HN 0.860 nan 8.270 nan 0.000 0.429 201 S N 0.423 116.025 115.700 -0.162 0.000 2.442 201 S HA -0.077 4.414 4.470 0.034 0.000 0.236 201 S C 1.543 176.019 174.600 -0.207 0.000 1.007 201 S CA 0.776 58.880 58.200 -0.160 0.000 0.965 201 S CB 0.081 63.199 63.200 -0.137 0.000 0.773 201 S HN 0.115 nan 8.310 nan 0.000 0.504 202 K N 0.641 120.861 120.400 -0.299 0.000 2.374 202 K HA 0.293 4.633 4.320 0.034 0.000 0.196 202 K C 1.305 177.799 176.600 -0.178 0.000 1.023 202 K CA 0.555 56.677 56.287 -0.276 0.000 1.103 202 K CB -0.090 32.156 32.500 -0.424 0.000 0.848 202 K HN 0.581 nan 8.250 nan 0.000 0.528 203 G N 1.918 110.631 108.800 -0.145 0.000 2.143 203 G HA2 -0.257 3.724 3.960 0.034 0.000 0.249 203 G HA3 -0.257 3.724 3.960 0.034 0.000 0.249 203 G C 0.113 174.959 174.900 -0.090 0.000 0.981 203 G CA -0.067 44.973 45.100 -0.099 0.000 0.665 203 G HN 0.296 nan 8.290 nan 0.000 0.528 204 I N 0.975 121.475 120.570 -0.116 0.000 2.342 204 I HA 0.364 4.554 4.170 0.034 0.000 0.291 204 I C 0.862 176.929 176.117 -0.083 0.000 1.010 204 I CA -0.946 60.295 61.300 -0.098 0.000 1.308 204 I CB 1.593 39.517 38.000 -0.126 0.000 1.400 204 I HN -0.122 nan 8.210 nan 0.000 0.488 205 V N 7.511 127.388 119.914 -0.062 0.000 2.583 205 V HA 0.158 4.298 4.120 0.034 0.000 0.287 205 V C 0.255 176.318 176.094 -0.052 0.000 1.051 205 V CA -0.446 61.819 62.300 -0.058 0.000 1.010 205 V CB 1.576 33.366 31.823 -0.055 0.000 0.988 205 V HN 0.373 nan 8.190 nan 0.000 0.478 206 V N 4.352 124.234 119.914 -0.054 0.000 2.427 206 V HA 0.357 4.497 4.120 0.034 0.000 0.286 206 V C 0.373 176.449 176.094 -0.030 0.000 1.034 206 V CA -0.299 61.974 62.300 -0.046 0.000 0.893 206 V CB 1.873 33.662 31.823 -0.057 0.000 0.982 206 V HN 0.964 nan 8.190 nan 0.000 0.452 207 T N 4.473 119.028 114.554 0.001 0.000 2.767 207 T HA 0.579 4.949 4.350 0.034 0.000 0.284 207 T C 0.161 174.882 174.700 0.034 0.000 0.973 207 T CA -0.221 61.904 62.100 0.042 0.000 0.996 207 T CB 1.365 70.297 68.868 0.107 0.000 0.927 207 T HN 0.870 nan 8.240 nan 0.000 0.456 208 A N 4.026 126.860 122.820 0.023 0.000 2.302 208 A HA 0.583 4.923 4.320 0.034 0.000 0.295 208 A C -0.263 177.400 177.584 0.131 0.000 1.235 208 A CA -0.630 51.410 52.037 0.006 0.000 0.876 208 A CB -0.345 18.638 19.000 -0.027 0.000 1.133 208 A HN 0.803 nan 8.150 nan 0.000 0.533 209 Y N 1.226 121.581 120.300 0.092 0.000 2.458 209 Y HA 0.559 5.129 4.550 0.033 0.000 0.322 209 Y C 0.599 176.615 175.900 0.193 0.000 1.259 209 Y CA -1.536 56.649 58.100 0.142 0.000 1.302 209 Y CB 0.184 38.732 38.460 0.148 0.000 1.314 209 Y HN 0.766 nan 8.280 nan 0.000 0.509 210 S N 1.219 117.260 115.700 0.567 0.000 3.559 210 S HA -0.129 4.361 4.470 0.034 0.000 0.369 210 S C -1.782 173.017 174.600 0.332 0.000 0.987 210 S CA 0.696 59.156 58.200 0.434 0.000 1.187 210 S CB -1.372 62.152 63.200 0.540 0.000 0.914 210 S HN 0.844 nan 8.310 nan 0.000 0.480 211 P HA 0.005 nan 4.420 nan 0.000 0.226 211 P C 0.859 178.263 177.300 0.175 0.000 1.153 211 P CA 0.718 63.954 63.100 0.228 0.000 0.777 211 P CB -0.012 31.788 31.700 0.166 0.000 0.794 212 L N -1.850 119.445 121.223 0.120 0.000 2.667 212 L HA 0.395 4.755 4.340 0.034 0.000 0.232 212 L C 1.454 178.330 176.870 0.010 0.000 1.138 212 L CA 0.469 55.343 54.840 0.056 0.000 0.921 212 L CB -0.690 41.399 42.059 0.050 0.000 1.180 212 L HN 0.050 nan 8.230 nan 0.000 0.487 213 G N -0.238 108.550 108.800 -0.019 0.000 2.157 213 G HA2 -0.333 3.648 3.960 0.034 0.000 0.248 213 G HA3 -0.333 3.648 3.960 0.034 0.000 0.248 213 G C 0.530 175.461 174.900 0.052 0.000 0.979 213 G CA 0.295 45.360 45.100 -0.058 0.000 0.650 213 G HN 0.296 nan 8.290 nan 0.000 0.529 214 S N -0.114 115.620 115.700 0.057 0.000 3.524 214 S HA -0.152 4.338 4.470 0.034 0.000 0.377 214 S C 0.051 174.612 174.600 -0.065 0.000 0.949 214 S CA 1.182 59.382 58.200 0.000 0.000 1.264 214 S CB -0.313 62.932 63.200 0.075 0.000 0.918 214 S HN 0.684 nan 8.310 nan 0.000 0.517 215 P HA -0.055 nan 4.420 nan 0.000 0.225 215 P C 0.775 178.000 177.300 -0.124 0.000 1.148 215 P CA 1.319 64.394 63.100 -0.041 0.000 0.779 215 P CB -0.134 31.555 31.700 -0.018 0.000 0.780 216 D N -0.323 119.952 120.400 -0.208 0.000 2.328 216 D HA -0.044 4.616 4.640 0.034 0.000 0.221 216 D C 0.693 176.716 176.300 -0.461 0.000 1.072 216 D CA -0.273 53.553 54.000 -0.289 0.000 0.850 216 D CB -0.645 39.983 40.800 -0.287 0.000 0.922 216 D HN 0.241 nan 8.370 nan 0.000 0.516 217 R N 1.001 121.177 120.500 -0.540 0.000 2.585 217 R HA 0.096 4.456 4.340 0.034 0.000 0.275 217 R C -1.701 174.133 176.300 -0.776 0.000 1.018 217 R CA -0.773 54.807 56.100 -0.867 0.000 1.072 217 R CB -0.254 29.472 30.300 -0.957 0.000 0.953 217 R HN -0.138 nan 8.270 nan 0.000 0.419 218 P HA -0.106 nan 4.420 nan 0.000 0.226 218 P C 0.166 177.414 177.300 -0.087 0.000 1.153 218 P CA 1.017 63.950 63.100 -0.279 0.000 0.777 218 P CB -0.112 31.549 31.700 -0.065 0.000 0.794 219 W N -1.190 120.153 121.300 0.073 0.000 3.223 219 W HA 0.689 5.370 4.660 0.035 0.000 0.389 219 W C 0.118 176.690 176.519 0.088 0.000 1.118 219 W CA -0.981 56.410 57.345 0.076 0.000 1.902 219 W CB -1.215 28.298 29.460 0.088 0.000 1.094 219 W HN -0.150 nan 8.180 nan 0.000 0.666 220 A N 1.881 124.685 122.820 -0.026 0.000 2.520 220 A HA 0.450 4.790 4.320 0.034 0.000 0.235 220 A C 0.115 177.776 177.584 0.127 0.000 1.065 220 A CA -0.038 52.042 52.037 0.071 0.000 0.764 220 A CB 0.273 19.261 19.000 -0.020 0.000 1.002 220 A HN 0.141 nan 8.150 nan 0.000 0.502 221 K N 2.171 122.666 120.400 0.159 0.000 2.318 221 K HA 0.490 4.831 4.320 0.034 0.000 0.249 221 K C -2.323 174.328 176.600 0.084 0.000 0.942 221 K CA -1.170 55.188 56.287 0.119 0.000 0.808 221 K CB 1.426 34.009 32.500 0.138 0.000 1.189 221 K HN 0.610 nan 8.250 nan 0.000 0.428 222 P HA -0.155 nan 4.420 nan 0.000 0.218 222 P C 0.368 177.679 177.300 0.018 0.000 1.148 222 P CA 1.144 64.261 63.100 0.029 0.000 0.822 222 P CB 0.207 31.917 31.700 0.018 0.000 0.784 223 E N -0.896 119.318 120.200 0.023 0.000 2.482 223 E HA -0.008 4.363 4.350 0.034 0.000 0.196 223 E C 0.370 176.954 176.600 -0.027 0.000 1.047 223 E CA 0.364 56.763 56.400 -0.003 0.000 0.869 223 E CB -0.903 28.799 29.700 0.004 0.000 0.836 223 E HN 0.323 nan 8.360 nan 0.000 0.520 224 D N 1.808 122.218 120.400 0.016 0.000 2.382 224 D HA 0.096 4.757 4.640 0.034 0.000 0.240 224 D C -2.078 174.096 176.300 -0.211 0.000 1.146 224 D CA -1.520 52.467 54.000 -0.022 0.000 0.897 224 D CB 0.106 41.057 40.800 0.251 0.000 1.197 224 D HN -0.067 nan 8.370 nan 0.000 0.432 225 P HA 0.060 nan 4.420 nan 0.000 0.267 225 P C -0.679 176.468 177.300 -0.255 0.000 1.200 225 P CA -0.133 62.620 63.100 -0.578 0.000 0.772 225 P CB 0.534 31.530 31.700 -1.172 0.000 0.855 226 S N 2.183 117.866 115.700 -0.029 0.000 2.733 226 S HA 0.281 4.771 4.470 0.034 0.000 0.307 226 S C 0.988 175.643 174.600 0.091 0.000 1.127 226 S CA -0.682 57.553 58.200 0.058 0.000 1.097 226 S CB -0.216 62.993 63.200 0.015 0.000 1.003 226 S HN 0.293 nan 8.310 nan 0.000 0.477 227 L N 4.442 125.685 121.223 0.034 0.000 2.046 227 L HA -0.087 4.274 4.340 0.034 0.000 0.208 227 L C 2.154 178.989 176.870 -0.058 0.000 1.077 227 L CA 1.411 56.168 54.840 -0.138 0.000 0.747 227 L CB -0.341 41.568 42.059 -0.251 0.000 0.896 227 L HN 0.663 nan 8.230 nan 0.000 0.432 228 L N -0.648 120.562 121.223 -0.023 0.000 2.191 228 L HA -0.176 4.184 4.340 0.034 0.000 0.212 228 L C 2.095 178.958 176.870 -0.011 0.000 1.103 228 L CA 0.883 55.716 54.840 -0.012 0.000 0.769 228 L CB -0.244 41.813 42.059 -0.003 0.000 0.908 228 L HN 0.153 nan 8.230 nan 0.000 0.438 229 E N -1.987 118.208 120.200 -0.008 0.000 2.481 229 E HA -0.001 4.369 4.350 0.034 0.000 0.198 229 E C 0.043 176.632 176.600 -0.018 0.000 1.027 229 E CA -0.241 56.152 56.400 -0.012 0.000 0.900 229 E CB -0.154 29.538 29.700 -0.013 0.000 0.993 229 E HN 0.282 nan 8.360 nan 0.000 0.482 230 D N 1.879 122.270 120.400 -0.015 0.000 2.358 230 D HA 0.025 4.685 4.640 0.034 0.000 0.258 230 D C -1.354 174.917 176.300 -0.049 0.000 1.223 230 D CA -2.061 51.920 54.000 -0.031 0.000 0.886 230 D CB 1.559 42.346 40.800 -0.021 0.000 1.120 230 D HN 0.052 nan 8.370 nan 0.000 0.482 231 P HA -0.107 nan 4.420 nan 0.000 0.222 231 P C 1.044 178.322 177.300 -0.036 0.000 1.147 231 P CA 0.748 63.823 63.100 -0.041 0.000 0.790 231 P CB 0.428 32.102 31.700 -0.042 0.000 0.780 232 R N -0.303 120.154 120.500 -0.072 0.000 2.092 232 R HA 0.020 4.380 4.340 0.034 0.000 0.231 232 R C 2.559 178.889 176.300 0.051 0.000 1.119 232 R CA 1.117 57.198 56.100 -0.031 0.000 0.970 232 R CB -0.697 29.508 30.300 -0.159 0.000 0.864 232 R HN 0.258 nan 8.270 nan 0.000 0.440 233 I N 0.457 121.042 120.570 0.026 0.000 2.333 233 I HA -0.223 3.967 4.170 0.034 0.000 0.246 233 I C 2.265 178.404 176.117 0.037 0.000 1.106 233 I CA 0.907 62.244 61.300 0.061 0.000 1.411 233 I CB -0.247 37.770 38.000 0.027 0.000 1.082 233 I HN -0.045 nan 8.210 nan 0.000 0.420 234 K N 0.956 121.363 120.400 0.012 0.000 2.074 234 K HA -0.149 4.192 4.320 0.034 0.000 0.209 234 K C 2.287 178.896 176.600 0.015 0.000 1.048 234 K CA 1.318 57.609 56.287 0.007 0.000 0.926 234 K CB -1.097 31.399 32.500 -0.006 0.000 0.713 234 K HN 0.575 nan 8.250 nan 0.000 0.444 235 A N 0.566 123.398 122.820 0.020 0.000 1.898 235 A HA -0.028 4.312 4.320 0.034 0.000 0.216 235 A C 2.259 179.865 177.584 0.036 0.000 1.181 235 A CA 1.630 53.679 52.037 0.020 0.000 0.620 235 A CB -0.511 18.502 19.000 0.022 0.000 0.819 235 A HN 0.427 nan 8.150 nan 0.000 0.442 236 I N -0.243 120.369 120.570 0.070 0.000 2.226 236 I HA -0.269 3.922 4.170 0.034 0.000 0.245 236 I C 2.956 179.171 176.117 0.163 0.000 1.100 236 I CA 0.956 62.329 61.300 0.121 0.000 1.374 236 I CB -0.296 37.788 38.000 0.141 0.000 1.057 236 I HN 0.357 nan 8.210 nan 0.000 0.413 237 A N 0.801 123.680 122.820 0.098 0.000 1.883 237 A HA -0.205 4.135 4.320 0.034 0.000 0.217 237 A C 2.552 180.149 177.584 0.022 0.000 1.186 237 A CA 1.976 54.047 52.037 0.058 0.000 0.624 237 A CB -0.907 18.101 19.000 0.014 0.000 0.822 237 A HN 0.430 nan 8.150 nan 0.000 0.444 238 A N -0.282 122.541 122.820 0.004 0.000 1.933 238 A HA -0.186 4.154 4.320 0.034 0.000 0.218 238 A C 2.130 179.689 177.584 -0.042 0.000 1.175 238 A CA 2.056 54.081 52.037 -0.020 0.000 0.628 238 A CB -0.469 18.520 19.000 -0.018 0.000 0.814 238 A HN 0.582 nan 8.150 nan 0.000 0.444 239 K N -1.206 119.159 120.400 -0.058 0.000 2.097 239 K HA -0.187 4.154 4.320 0.034 0.000 0.206 239 K C 1.402 177.857 176.600 -0.241 0.000 1.049 239 K CA 1.515 57.709 56.287 -0.155 0.000 0.933 239 K CB -0.226 32.150 32.500 -0.206 0.000 0.717 239 K HN 0.655 nan 8.250 nan 0.000 0.442 240 H N -0.303 118.746 119.070 -0.034 0.000 2.539 240 H HA 0.037 4.613 4.556 0.034 0.000 0.269 240 H C 0.186 175.422 175.328 -0.154 0.000 0.980 240 H CA 0.323 56.330 56.048 -0.068 0.000 1.152 240 H CB 0.177 29.897 29.762 -0.070 0.000 1.407 240 H HN 0.287 nan 8.280 nan 0.000 0.564 241 N N 1.412 120.082 118.700 -0.049 0.000 2.727 241 N HA -0.171 4.589 4.740 0.034 0.000 0.249 241 N C -0.838 174.587 175.510 -0.142 0.000 1.048 241 N CA 0.537 53.541 53.050 -0.076 0.000 0.714 241 N CB -0.412 38.040 38.487 -0.058 0.000 0.959 241 N HN 0.227 nan 8.380 nan 0.000 0.544 242 K N -0.814 119.477 120.400 -0.183 0.000 2.395 242 K HA 0.520 4.861 4.320 0.034 0.000 0.245 242 K C 0.426 176.945 176.600 -0.135 0.000 1.017 242 K CA -0.338 55.790 56.287 -0.265 0.000 0.852 242 K CB 0.922 33.063 32.500 -0.599 0.000 1.311 242 K HN 0.265 nan 8.250 nan 0.000 0.452 243 T N -2.135 112.357 114.554 -0.104 0.000 2.849 243 T HA 0.113 4.484 4.350 0.034 0.000 0.284 243 T C 1.244 175.930 174.700 -0.024 0.000 1.004 243 T CA -0.160 61.912 62.100 -0.046 0.000 1.021 243 T CB 0.658 69.513 68.868 -0.022 0.000 1.013 243 T HN 0.439 nan 8.240 nan 0.000 0.527 244 T N 1.522 116.073 114.554 -0.005 0.000 2.720 244 T HA -0.073 4.297 4.350 0.034 0.000 0.268 244 T C 2.389 177.104 174.700 0.024 0.000 1.037 244 T CA 1.514 63.619 62.100 0.010 0.000 1.144 244 T CB -0.875 67.994 68.868 0.002 0.000 0.864 244 T HN 0.813 nan 8.240 nan 0.000 0.444 245 A N 1.350 124.184 122.820 0.025 0.000 1.908 245 A HA -0.204 4.137 4.320 0.034 0.000 0.218 245 A C 2.285 179.905 177.584 0.061 0.000 1.181 245 A CA 1.722 53.784 52.037 0.043 0.000 0.627 245 A CB -0.705 18.321 19.000 0.043 0.000 0.818 245 A HN 0.557 nan 8.150 nan 0.000 0.445 246 Q N -0.642 119.189 119.800 0.051 0.000 2.084 246 Q HA -0.112 4.248 4.340 0.034 0.000 0.202 246 Q C 2.131 178.249 176.000 0.196 0.000 0.978 246 Q CA 1.610 57.467 55.803 0.089 0.000 0.844 246 Q CB -0.337 28.403 28.738 0.004 0.000 0.898 246 Q HN 0.499 nan 8.270 nan 0.000 0.426 247 V N 0.975 120.986 119.914 0.162 0.000 2.343 247 V HA -0.251 3.889 4.120 0.034 0.000 0.247 247 V C 2.108 178.290 176.094 0.146 0.000 1.051 247 V CA 1.517 63.937 62.300 0.201 0.000 1.036 247 V CB -0.431 31.465 31.823 0.121 0.000 0.654 247 V HN 0.363 nan 8.190 nan 0.000 0.451 248 L N -0.877 120.413 121.223 0.111 0.000 2.191 248 L HA -0.138 4.222 4.340 0.034 0.000 0.212 248 L C 2.193 179.157 176.870 0.158 0.000 1.103 248 L CA 1.416 56.339 54.840 0.138 0.000 0.769 248 L CB -0.365 41.749 42.059 0.093 0.000 0.908 248 L HN 0.305 nan 8.230 nan 0.000 0.438 249 I N -1.067 119.563 120.570 0.100 0.000 2.585 249 I HA -0.154 4.036 4.170 0.034 0.000 0.254 249 I C 2.654 178.753 176.117 -0.029 0.000 1.129 249 I CA 0.374 61.697 61.300 0.039 0.000 1.455 249 I CB -0.075 37.934 38.000 0.016 0.000 1.111 249 I HN 0.110 nan 8.210 nan 0.000 0.433 250 R N 1.150 121.629 120.500 -0.036 0.000 2.120 250 R HA -0.203 4.157 4.340 0.034 0.000 0.234 250 R C 2.144 178.389 176.300 -0.092 0.000 1.123 250 R CA 1.470 57.458 56.100 -0.187 0.000 0.975 250 R CB -0.807 29.276 30.300 -0.361 0.000 0.866 250 R HN 0.259 nan 8.270 nan 0.000 0.446 251 F N 2.419 122.294 119.950 -0.124 0.000 2.043 251 F HA -0.101 4.447 4.527 0.034 0.000 0.297 251 F C -1.017 174.728 175.800 -0.092 0.000 1.121 251 F CA 1.363 59.306 58.000 -0.095 0.000 1.199 251 F CB -1.251 37.724 39.000 -0.042 0.000 0.968 251 F HN 0.088 nan 8.300 nan 0.000 0.478 252 P HA -0.185 nan 4.420 nan 0.000 0.218 252 P C 2.035 179.189 177.300 -0.244 0.000 1.149 252 P CA 1.977 64.852 63.100 -0.375 0.000 0.817 252 P CB -0.375 31.195 31.700 -0.216 0.000 0.785 253 M N -0.429 119.058 119.600 -0.189 0.000 2.106 253 M HA -0.196 4.304 4.480 0.034 0.000 0.259 253 M C 2.242 178.439 176.300 -0.172 0.000 1.068 253 M CA 1.920 57.113 55.300 -0.178 0.000 1.100 253 M CB -0.917 31.543 32.600 -0.234 0.000 1.351 253 M HN -0.019 nan 8.290 nan 0.000 0.404 254 Q N -0.365 119.326 119.800 -0.183 0.000 2.472 254 Q HA -0.021 4.339 4.340 0.034 0.000 0.208 254 Q C 1.195 177.110 176.000 -0.142 0.000 0.958 254 Q CA 0.459 56.173 55.803 -0.149 0.000 0.932 254 Q CB 0.110 28.770 28.738 -0.131 0.000 1.007 254 Q HN 0.502 nan 8.270 nan 0.000 0.508 255 R N 0.624 121.008 120.500 -0.192 0.000 2.356 255 R HA 0.099 4.460 4.340 0.034 0.000 0.234 255 R C -0.156 176.060 176.300 -0.140 0.000 0.929 255 R CA -0.083 55.908 56.100 -0.182 0.000 1.084 255 R CB 0.281 30.414 30.300 -0.278 0.000 1.105 255 R HN 0.174 nan 8.270 nan 0.000 0.515 256 N N 0.606 119.233 118.700 -0.122 0.000 2.776 256 N HA -0.164 4.596 4.740 0.034 0.000 0.249 256 N C -0.724 174.729 175.510 -0.096 0.000 1.111 256 N CA 0.911 53.903 53.050 -0.096 0.000 0.711 256 N CB -1.431 37.008 38.487 -0.079 0.000 1.065 256 N HN 0.257 nan 8.380 nan 0.000 0.556 257 L N -0.034 121.121 121.223 -0.113 0.000 2.352 257 L HA 0.575 4.935 4.340 0.034 0.000 0.269 257 L C 0.979 177.809 176.870 -0.067 0.000 1.034 257 L CA -1.052 53.731 54.840 -0.095 0.000 0.806 257 L CB 1.276 43.260 42.059 -0.124 0.000 1.244 257 L HN -0.255 nan 8.230 nan 0.000 0.447 258 V N 1.842 121.737 119.914 -0.031 0.000 2.686 258 V HA 0.401 4.541 4.120 0.034 0.000 0.295 258 V C -0.039 176.075 176.094 0.034 0.000 1.057 258 V CA -0.410 61.902 62.300 0.020 0.000 1.012 258 V CB 2.022 33.879 31.823 0.055 0.000 1.006 258 V HN 0.476 nan 8.190 nan 0.000 0.477 259 V N 5.990 125.934 119.914 0.050 0.000 2.841 259 V HA 0.627 4.767 4.120 0.034 0.000 0.310 259 V C -0.571 175.562 176.094 0.065 0.000 1.090 259 V CA -0.563 61.768 62.300 0.052 0.000 0.930 259 V CB 2.080 33.912 31.823 0.016 0.000 1.014 259 V HN 0.805 nan 8.190 nan 0.000 0.425 260 I N 4.047 124.671 120.570 0.091 0.000 2.956 260 I HA 0.545 4.735 4.170 0.034 0.000 0.311 260 I C -2.609 173.580 176.117 0.120 0.000 1.436 260 I CA -1.745 59.599 61.300 0.072 0.000 0.872 260 I CB 1.303 39.337 38.000 0.058 0.000 2.099 260 I HN 0.372 nan 8.210 nan 0.000 0.624 261 P HA 0.030 nan 4.420 nan 0.000 0.268 261 P C -0.652 176.711 177.300 0.105 0.000 1.205 261 P CA 0.065 63.243 63.100 0.129 0.000 0.771 261 P CB 1.235 33.017 31.700 0.137 0.000 0.858 262 K N 1.987 122.429 120.400 0.069 0.000 2.156 262 K HA 0.470 4.810 4.320 0.034 0.000 0.271 262 K C -0.911 175.687 176.600 -0.004 0.000 0.995 262 K CA -0.377 55.921 56.287 0.019 0.000 0.890 262 K CB 0.941 33.434 32.500 -0.011 0.000 1.073 262 K HN 0.481 nan 8.250 nan 0.000 0.454 263 S N 2.151 117.834 115.700 -0.028 0.000 2.537 263 S HA 0.328 4.818 4.470 0.034 0.000 0.270 263 S C -0.188 174.377 174.600 -0.059 0.000 1.142 263 S CA -0.551 57.627 58.200 -0.037 0.000 0.870 263 S CB 1.203 64.400 63.200 -0.004 0.000 1.112 263 S HN 0.413 nan 8.310 nan 0.000 0.466 264 V N 0.866 120.746 119.914 -0.057 0.000 3.427 264 V HA 0.446 4.587 4.120 0.034 0.000 0.305 264 V C 0.331 176.400 176.094 -0.041 0.000 1.412 264 V CA 0.015 62.282 62.300 -0.055 0.000 1.086 264 V CB 0.025 31.814 31.823 -0.057 0.000 0.964 264 V HN 0.698 nan 8.190 nan 0.000 0.439 265 T N 3.561 118.096 114.554 -0.031 0.000 2.727 265 T HA 0.361 4.732 4.350 0.034 0.000 0.298 265 T C -1.695 173.000 174.700 -0.008 0.000 0.942 265 T CA -0.646 61.443 62.100 -0.018 0.000 0.997 265 T CB 1.575 70.436 68.868 -0.012 0.000 0.917 265 T HN 0.202 nan 8.240 nan 0.000 0.487 266 P HA -0.140 nan 4.420 nan 0.000 0.216 266 P C 1.745 179.059 177.300 0.023 0.000 1.153 266 P CA 1.445 64.545 63.100 0.000 0.000 0.858 266 P CB 0.244 31.942 31.700 -0.002 0.000 0.789 267 E N 0.277 120.491 120.200 0.023 0.000 2.110 267 E HA -0.227 4.144 4.350 0.034 0.000 0.193 267 E C 1.998 178.629 176.600 0.053 0.000 0.988 267 E CA 1.400 57.821 56.400 0.035 0.000 0.804 267 E CB -1.217 28.497 29.700 0.024 0.000 0.745 267 E HN 0.334 nan 8.360 nan 0.000 0.458 268 R N -0.699 119.829 120.500 0.046 0.000 2.119 268 R HA 0.201 4.562 4.340 0.034 0.000 0.222 268 R C 2.576 178.942 176.300 0.110 0.000 1.088 268 R CA 1.012 57.151 56.100 0.064 0.000 0.984 268 R CB -0.313 30.012 30.300 0.041 0.000 0.884 268 R HN 0.428 nan 8.270 nan 0.000 0.447 269 I N 0.853 121.478 120.570 0.092 0.000 2.163 269 I HA -0.321 3.869 4.170 0.034 0.000 0.243 269 I C 2.597 178.896 176.117 0.304 0.000 1.085 269 I CA 1.546 62.929 61.300 0.140 0.000 1.347 269 I CB -0.405 37.591 38.000 -0.007 0.000 1.044 269 I HN 0.199 nan 8.210 nan 0.000 0.408 270 A N 0.238 123.181 122.820 0.205 0.000 1.873 270 A HA -0.263 4.078 4.320 0.034 0.000 0.215 270 A C 2.344 180.064 177.584 0.227 0.000 1.186 270 A CA 1.883 54.051 52.037 0.219 0.000 0.616 270 A CB -0.703 18.374 19.000 0.128 0.000 0.823 270 A HN 0.541 nan 8.150 nan 0.000 0.442 271 E N 0.046 120.344 120.200 0.163 0.000 2.085 271 E HA -0.258 4.112 4.350 0.034 0.000 0.194 271 E C 1.446 178.136 176.600 0.149 0.000 0.994 271 E CA 1.527 58.004 56.400 0.127 0.000 0.801 271 E CB -0.246 29.503 29.700 0.081 0.000 0.743 271 E HN 0.521 nan 8.360 nan 0.000 0.453 272 N N -0.114 118.702 118.700 0.194 0.000 2.381 272 N HA -0.131 4.629 4.740 0.034 0.000 0.182 272 N C 1.248 176.866 175.510 0.181 0.000 1.025 272 N CA 0.684 53.848 53.050 0.191 0.000 0.888 272 N CB -0.366 38.270 38.487 0.249 0.000 0.965 272 N HN 0.230 nan 8.380 nan 0.000 0.438 273 F N 1.497 121.483 119.950 0.061 0.000 2.615 273 F HA 0.016 4.563 4.527 0.033 0.000 0.297 273 F C 0.777 176.631 175.800 0.089 0.000 1.124 273 F CA 0.474 58.447 58.000 -0.045 0.000 1.451 273 F CB 0.291 39.196 39.000 -0.159 0.000 1.103 273 F HN -0.266 nan 8.300 nan 0.000 0.569 274 K N 0.948 121.429 120.400 0.135 0.000 2.751 274 K HA 0.241 4.582 4.320 0.034 0.000 0.252 274 K C 0.560 177.198 176.600 0.063 0.000 1.277 274 K CA 0.553 56.908 56.287 0.113 0.000 1.226 274 K CB -0.745 31.829 32.500 0.123 0.000 1.658 274 K HN 0.289 nan 8.250 nan 0.000 0.303 275 V N -3.470 116.390 119.914 -0.091 0.000 3.252 275 V HA 0.438 4.578 4.120 0.034 0.000 0.320 275 V C 0.466 176.304 176.094 -0.427 0.000 1.459 275 V CA 0.053 62.266 62.300 -0.145 0.000 1.095 275 V CB -0.658 30.972 31.823 -0.322 0.000 0.997 275 V HN 0.456 nan 8.190 nan 0.000 0.469 276 F N 2.289 122.189 119.950 -0.084 0.000 2.639 276 F HA 0.377 4.924 4.527 0.033 0.000 0.302 276 F C 1.318 177.098 175.800 -0.033 0.000 1.097 276 F CA 0.035 57.965 58.000 -0.117 0.000 1.294 276 F CB 0.566 39.465 39.000 -0.168 0.000 1.027 276 F HN 0.391 nan 8.300 nan 0.000 0.550 277 D N -0.376 120.131 120.400 0.178 0.000 2.535 277 D HA 0.111 4.771 4.640 0.034 0.000 0.229 277 D C -0.075 176.371 176.300 0.243 0.000 1.238 277 D CA -0.054 54.051 54.000 0.176 0.000 0.824 277 D CB -0.505 40.390 40.800 0.157 0.000 1.045 277 D HN 0.165 nan 8.370 nan 0.000 0.500 278 F N -1.574 118.352 119.950 -0.039 0.000 2.686 278 F HA 0.813 5.360 4.527 0.034 0.000 0.311 278 F C -1.275 174.466 175.800 -0.098 0.000 1.128 278 F CA -1.255 56.716 58.000 -0.048 0.000 0.946 278 F CB 0.832 39.798 39.000 -0.055 0.000 1.336 278 F HN -0.132 nan 8.300 nan 0.000 0.457 279 E N 2.239 122.310 120.200 -0.216 0.000 2.246 279 E HA 0.649 5.020 4.350 0.034 0.000 0.266 279 E C -1.577 174.849 176.600 -0.290 0.000 0.880 279 E CA -0.921 55.288 56.400 -0.318 0.000 0.762 279 E CB 1.705 31.338 29.700 -0.112 0.000 1.180 279 E HN 0.897 nan 8.360 nan 0.000 0.416 280 L N 2.120 123.115 121.223 -0.381 0.000 2.426 280 L HA 0.380 4.740 4.340 0.034 0.000 0.271 280 L C 1.347 178.200 176.870 -0.029 0.000 1.169 280 L CA -0.540 54.181 54.840 -0.198 0.000 0.836 280 L CB 1.261 43.234 42.059 -0.143 0.000 1.112 280 L HN 0.781 nan 8.230 nan 0.000 0.465 281 S N 0.806 116.554 115.700 0.080 0.000 2.624 281 S HA 0.047 4.538 4.470 0.034 0.000 0.263 281 S C 1.186 175.807 174.600 0.035 0.000 1.287 281 S CA -0.136 58.102 58.200 0.065 0.000 0.990 281 S CB 1.505 64.758 63.200 0.089 0.000 0.950 281 S HN 0.658 nan 8.310 nan 0.000 0.561 282 S N -0.014 115.700 115.700 0.023 0.000 2.370 282 S HA -0.231 4.260 4.470 0.034 0.000 0.226 282 S C 1.960 176.570 174.600 0.017 0.000 1.033 282 S CA 1.812 60.021 58.200 0.016 0.000 1.011 282 S CB -0.785 62.421 63.200 0.010 0.000 0.852 282 S HN 0.822 nan 8.310 nan 0.000 0.457 283 Q N 0.156 119.967 119.800 0.020 0.000 2.084 283 Q HA -0.166 4.194 4.340 0.034 0.000 0.202 283 Q C 1.475 177.477 176.000 0.003 0.000 0.978 283 Q CA 1.917 57.727 55.803 0.012 0.000 0.844 283 Q CB -0.248 28.501 28.738 0.018 0.000 0.898 283 Q HN 0.522 nan 8.270 nan 0.000 0.426 284 D N -0.004 120.412 120.400 0.027 0.000 2.104 284 D HA -0.189 4.471 4.640 0.034 0.000 0.194 284 D C 1.953 178.229 176.300 -0.039 0.000 0.994 284 D CA 1.214 55.225 54.000 0.018 0.000 0.830 284 D CB -0.123 40.732 40.800 0.092 0.000 0.959 284 D HN 0.326 nan 8.370 nan 0.000 0.452 285 M N 0.482 120.090 119.600 0.013 0.000 2.086 285 M HA -0.107 4.393 4.480 0.034 0.000 0.261 285 M C 2.282 178.604 176.300 0.036 0.000 1.067 285 M CA 1.260 56.607 55.300 0.079 0.000 1.116 285 M CB -1.409 31.254 32.600 0.105 0.000 1.348 285 M HN -0.038 nan 8.290 nan 0.000 0.407 286 T N 0.455 115.007 114.554 -0.002 0.000 2.788 286 T HA -0.102 4.269 4.350 0.034 0.000 0.268 286 T C 1.825 176.454 174.700 -0.119 0.000 1.044 286 T CA 1.850 63.934 62.100 -0.028 0.000 1.139 286 T CB -0.307 68.553 68.868 -0.013 0.000 0.867 286 T HN 0.417 nan 8.240 nan 0.000 0.454 287 T N 2.466 116.919 114.554 -0.168 0.000 2.708 287 T HA 0.029 4.399 4.350 0.034 0.000 0.266 287 T C 1.985 176.247 174.700 -0.729 0.000 1.037 287 T CA 0.901 62.811 62.100 -0.317 0.000 1.146 287 T CB -0.474 68.283 68.868 -0.184 0.000 0.865 287 T HN 0.248 nan 8.240 nan 0.000 0.435 288 L N 0.444 121.284 121.223 -0.639 0.000 2.042 288 L HA -0.066 4.295 4.340 0.034 0.000 0.210 288 L C 2.470 178.998 176.870 -0.571 0.000 1.076 288 L CA 1.109 55.434 54.840 -0.858 0.000 0.749 288 L CB -0.643 40.746 42.059 -1.116 0.000 0.893 288 L HN 0.243 nan 8.230 nan 0.000 0.432 289 L N -0.363 120.735 121.223 -0.208 0.000 2.127 289 L HA -0.212 4.148 4.340 0.034 0.000 0.211 289 L C 2.774 179.627 176.870 -0.030 0.000 1.089 289 L CA 1.477 56.342 54.840 0.042 0.000 0.757 289 L CB -0.608 41.514 42.059 0.106 0.000 0.899 289 L HN 0.422 nan 8.230 nan 0.000 0.434 290 S N -1.283 114.313 115.700 -0.173 0.000 2.507 290 S HA -0.161 4.329 4.470 0.034 0.000 0.235 290 S C 1.595 176.267 174.600 0.119 0.000 0.988 290 S CA 0.535 58.701 58.200 -0.057 0.000 0.944 290 S CB -0.467 62.687 63.200 -0.077 0.000 0.762 290 S HN 0.387 nan 8.310 nan 0.000 0.526 291 Y N 2.044 122.407 120.300 0.105 0.000 2.529 291 Y HA 0.370 4.941 4.550 0.034 0.000 0.290 291 Y C 0.951 177.005 175.900 0.256 0.000 1.177 291 Y CA -1.625 56.582 58.100 0.179 0.000 1.305 291 Y CB -1.659 36.937 38.460 0.226 0.000 1.047 291 Y HN 0.339 nan 8.280 nan 0.000 0.522 292 N N 0.816 119.711 118.700 0.325 0.000 2.357 292 N HA -0.053 4.707 4.740 0.034 0.000 0.257 292 N C 0.787 176.435 175.510 0.229 0.000 1.250 292 N CA 0.356 53.578 53.050 0.286 0.000 0.862 292 N CB 0.518 39.117 38.487 0.187 0.000 1.066 292 N HN -0.067 nan 8.380 nan 0.000 0.468 293 R N 1.679 122.326 120.500 0.246 0.000 2.549 293 R HA 0.243 4.604 4.340 0.034 0.000 0.361 293 R C -0.285 176.136 176.300 0.201 0.000 0.969 293 R CA -0.258 55.939 56.100 0.162 0.000 1.158 293 R CB -1.262 29.065 30.300 0.045 0.000 1.456 293 R HN 0.878 nan 8.270 nan 0.000 0.540 294 N N -0.008 118.819 118.700 0.212 0.000 2.727 294 N HA -0.206 4.555 4.740 0.034 0.000 0.249 294 N C -0.853 174.803 175.510 0.243 0.000 1.048 294 N CA 1.143 54.296 53.050 0.171 0.000 0.714 294 N CB -1.193 37.362 38.487 0.115 0.000 0.959 294 N HN 0.585 nan 8.380 nan 0.000 0.544 295 W N 1.761 123.149 121.300 0.147 0.000 2.308 295 W HA 0.378 5.060 4.660 0.036 0.000 0.311 295 W C 0.365 177.032 176.519 0.247 0.000 1.088 295 W CA -0.859 56.595 57.345 0.181 0.000 1.309 295 W CB 0.479 30.053 29.460 0.189 0.000 1.229 295 W HN 0.019 nan 8.180 nan 0.000 0.427 296 R N 5.532 125.871 120.500 -0.268 0.000 2.265 296 R HA 0.281 4.641 4.340 0.034 0.000 0.328 296 R C 0.813 176.856 176.300 -0.429 0.000 0.969 296 R CA -0.141 55.783 56.100 -0.293 0.000 0.832 296 R CB 1.363 31.512 30.300 -0.251 0.000 1.139 296 R HN 0.582 nan 8.270 nan 0.000 0.457 297 V N 1.542 121.251 119.914 -0.341 0.000 2.951 297 V HA 0.109 4.249 4.120 0.034 0.000 0.255 297 V C 0.570 176.908 176.094 0.407 0.000 1.088 297 V CA 0.333 62.572 62.300 -0.102 0.000 1.109 297 V CB 0.174 31.900 31.823 -0.161 0.000 0.724 297 V HN 0.645 nan 8.190 nan 0.000 0.471 298 C N 2.333 121.865 119.300 0.388 0.000 2.225 298 C HA 0.881 5.361 4.460 0.034 0.000 0.323 298 C C 0.342 175.593 174.990 0.434 0.000 1.164 298 C CA 0.221 59.594 59.018 0.593 0.000 1.565 298 C CB -1.176 27.042 27.740 0.796 0.000 2.124 298 C HN 0.932 nan 8.230 nan 0.000 0.461 299 A N 4.816 127.774 122.820 0.231 0.000 2.610 299 A HA 0.878 5.219 4.320 0.034 0.000 0.291 299 A C -1.944 175.608 177.584 -0.053 0.000 1.086 299 A CA -0.493 51.695 52.037 0.251 0.000 0.677 299 A CB 1.298 20.426 19.000 0.213 0.000 1.278 299 A HN 1.038 nan 8.150 nan 0.000 0.414 300 L N 0.975 122.229 121.223 0.051 0.000 2.737 300 L HA 0.418 4.779 4.340 0.034 0.000 0.261 300 L C 0.100 176.877 176.870 -0.155 0.000 0.949 300 L CA -0.443 54.294 54.840 -0.171 0.000 0.952 300 L CB 1.634 43.572 42.059 -0.203 0.000 1.337 300 L HN 0.840 nan 8.230 nan 0.000 0.430 301 L N 2.980 124.085 121.223 -0.196 0.000 2.079 301 L HA -0.102 4.258 4.340 0.034 0.000 0.210 301 L C 2.227 178.968 176.870 -0.216 0.000 1.081 301 L CA 2.505 57.226 54.840 -0.199 0.000 0.752 301 L CB -0.241 41.729 42.059 -0.148 0.000 0.896 301 L HN 0.911 nan 8.230 nan 0.000 0.433 302 S N -2.807 112.776 115.700 -0.195 0.000 2.469 302 S HA -0.176 4.315 4.470 0.034 0.000 0.238 302 S C 1.725 176.221 174.600 -0.174 0.000 0.998 302 S CA 1.061 59.158 58.200 -0.171 0.000 0.957 302 S CB -1.264 61.834 63.200 -0.169 0.000 0.764 302 S HN 0.531 nan 8.310 nan 0.000 0.514 303 C N 2.224 121.410 119.300 -0.190 0.000 3.038 303 C HA 0.293 4.773 4.460 0.034 0.000 0.279 303 C C 2.710 177.470 174.990 -0.384 0.000 1.276 303 C CA 0.157 59.092 59.018 -0.139 0.000 1.697 303 C CB -1.173 26.610 27.740 0.072 0.000 2.032 303 C HN 0.837 nan 8.230 nan 0.000 0.636 304 T N -2.084 112.067 114.554 -0.672 0.000 3.007 304 T HA -0.079 4.292 4.350 0.034 0.000 0.270 304 T C 1.446 175.905 174.700 -0.402 0.000 1.107 304 T CA 1.537 63.042 62.100 -0.991 0.000 1.118 304 T CB -0.253 68.213 68.868 -0.671 0.000 0.889 304 T HN 0.373 nan 8.240 nan 0.000 0.506 305 S N 0.110 115.684 115.700 -0.211 0.000 2.556 305 S HA 0.120 4.611 4.470 0.034 0.000 0.216 305 S C 0.510 175.097 174.600 -0.022 0.000 0.970 305 S CA -0.577 57.566 58.200 -0.096 0.000 0.912 305 S CB -0.386 62.757 63.200 -0.094 0.000 0.790 305 S HN 0.658 nan 8.310 nan 0.000 0.504 306 H N 2.424 121.454 119.070 -0.066 0.000 2.928 306 H HA 0.190 4.764 4.556 0.029 0.000 0.338 306 H C 1.455 176.800 175.328 0.028 0.000 1.047 306 H CA 1.114 57.163 56.048 0.002 0.000 1.435 306 H CB 0.781 30.581 29.762 0.063 0.000 1.428 306 H HN 0.196 nan 8.280 nan 0.000 0.590 307 K N 3.860 124.265 120.400 0.008 0.000 2.152 307 K HA -0.129 4.212 4.320 0.034 0.000 0.206 307 K C 1.055 177.772 176.600 0.194 0.000 1.048 307 K CA 1.992 58.321 56.287 0.071 0.000 0.933 307 K CB -0.003 32.477 32.500 -0.033 0.000 0.721 307 K HN 0.720 nan 8.250 nan 0.000 0.447 308 D N -1.844 118.817 120.400 0.435 0.000 2.368 308 D HA 0.096 4.756 4.640 0.034 0.000 0.218 308 D C -0.414 175.888 176.300 0.003 0.000 1.112 308 D CA -0.463 53.612 54.000 0.126 0.000 0.834 308 D CB -0.314 40.510 40.800 0.039 0.000 0.953 308 D HN 0.527 nan 8.370 nan 0.000 0.505 309 Y N 3.572 123.856 120.300 -0.026 0.000 2.721 309 Y HA 0.020 4.589 4.550 0.030 0.000 0.329 309 Y C -1.239 174.540 175.900 -0.201 0.000 1.211 309 Y CA -1.011 57.006 58.100 -0.138 0.000 1.512 309 Y CB 1.014 39.441 38.460 -0.056 0.000 1.249 309 Y HN -0.080 nan 8.280 nan 0.000 0.549 310 P HA 0.004 nan 4.420 nan 0.000 0.240 310 P C -0.766 176.270 177.300 -0.441 0.000 1.190 310 P CA 0.706 63.415 63.100 -0.651 0.000 0.781 310 P CB 0.297 31.504 31.700 -0.821 0.000 0.931 311 F N -0.069 119.742 119.950 -0.231 0.000 2.541 311 F HA 0.705 5.256 4.527 0.040 0.000 0.331 311 F C 1.381 177.281 175.800 0.166 0.000 1.057 311 F CA -0.791 57.204 58.000 -0.008 0.000 0.975 311 F CB -0.010 38.993 39.000 0.005 0.000 1.246 311 F HN 0.037 nan 8.300 nan 0.000 0.484 312 H N 0.000 119.277 119.070 0.345 0.000 2.539 312 H HA 0.000 4.576 4.556 0.034 0.000 0.296 312 H CA 0.000 nan 56.048 nan 0.000 1.023 312 H CB 0.000 nan 29.762 nan 0.000 1.292 312 H HN 0.000 nan 8.280 nan 0.000 0.496