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 2iq0_1_A DATA FIRST_RESID 2 DATA SEQUENCE SRLLLNNGAK MPILGLGTWK SPPGQVTEAV KVAIDVGYRH IDCAHVYQNE DATA SEQUENCE NEVGVAIQEK LREQVVKREE LFIVSKLWCT YHEKGLVKGA CQKTLSDLKL DATA SEQUENCE DYLDLYLIHW PTGFKPGKEF 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 HEEF 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 0.000 174.596 174.600 -0.007 0.000 1.055 2 S CA 0.000 58.186 58.200 -0.023 0.000 1.107 2 S CB 0.000 63.117 63.200 -0.138 0.000 0.593 3 R N 0.366 120.852 120.500 -0.024 0.000 2.698 3 R HA 0.714 5.054 4.340 -0.000 0.000 0.275 3 R C -1.808 174.460 176.300 -0.053 0.000 1.001 3 R CA -0.588 55.485 56.100 -0.046 0.000 0.896 3 R CB 2.019 32.290 30.300 -0.048 0.000 1.218 3 R HN 0.197 nan 8.270 nan 0.000 0.462 4 L N 2.779 123.954 121.223 -0.081 0.000 2.325 4 L HA 0.440 4.780 4.340 -0.000 0.000 0.278 4 L C -0.303 176.524 176.870 -0.071 0.000 1.023 4 L CA -1.015 53.782 54.840 -0.072 0.000 0.811 4 L CB 1.643 43.655 42.059 -0.078 0.000 1.249 4 L HN 0.334 nan 8.230 nan 0.000 0.431 5 L N 4.602 125.798 121.223 -0.045 0.000 2.313 5 L HA 0.376 4.715 4.340 -0.000 0.000 0.282 5 L C -0.348 176.510 176.870 -0.021 0.000 1.092 5 L CA -0.033 54.791 54.840 -0.027 0.000 0.831 5 L CB 0.875 42.924 42.059 -0.018 0.000 1.159 5 L HN 0.564 nan 8.230 nan 0.000 0.442 6 L N 4.814 126.035 121.223 -0.003 0.000 2.416 6 L HA 0.269 4.608 4.340 -0.000 0.000 0.262 6 L C 1.726 178.609 176.870 0.023 0.000 1.093 6 L CA -0.491 54.358 54.840 0.015 0.000 0.801 6 L CB 0.888 42.978 42.059 0.052 0.000 1.191 6 L HN 0.648 nan 8.230 nan 0.000 0.459 7 N N 0.531 119.249 118.700 0.030 0.000 2.609 7 N HA -0.162 4.578 4.740 -0.000 0.000 0.190 7 N C 0.505 176.042 175.510 0.046 0.000 1.157 7 N CA 0.906 53.977 53.050 0.035 0.000 0.918 7 N CB -0.381 38.130 38.487 0.039 0.000 0.978 7 N HN 0.777 nan 8.380 nan 0.000 0.448 8 N N -1.315 117.411 118.700 0.043 0.000 2.205 8 N HA 0.206 4.946 4.740 -0.000 0.000 0.201 8 N C 1.085 176.608 175.510 0.022 0.000 1.128 8 N CA 0.162 53.231 53.050 0.032 0.000 0.867 8 N CB 0.746 39.237 38.487 0.008 0.000 0.996 8 N HN 0.120 nan 8.380 nan 0.000 0.503 9 G N -0.363 108.452 108.800 0.025 0.000 2.217 9 G HA2 -0.280 3.679 3.960 -0.000 0.000 0.246 9 G HA3 -0.280 3.679 3.960 -0.000 0.000 0.246 9 G C 0.290 175.206 174.900 0.027 0.000 0.990 9 G CA -0.014 45.097 45.100 0.019 0.000 0.627 9 G HN 0.722 nan 8.290 nan 0.000 0.522 10 A N 0.208 123.057 122.820 0.048 0.000 2.332 10 A HA 0.647 4.967 4.320 -0.000 0.000 0.258 10 A C 0.397 178.025 177.584 0.073 0.000 1.087 10 A CA 0.114 52.203 52.037 0.086 0.000 0.802 10 A CB 0.481 19.575 19.000 0.158 0.000 1.042 10 A HN 0.202 nan 8.150 nan 0.000 0.489 11 K N 1.544 121.990 120.400 0.076 0.000 2.265 11 K HA 0.338 4.657 4.320 -0.000 0.000 0.267 11 K C -0.982 175.564 176.600 -0.090 0.000 0.994 11 K CA -0.024 56.263 56.287 -0.000 0.000 0.860 11 K CB 1.577 34.081 32.500 0.007 0.000 1.099 11 K HN 0.806 nan 8.250 nan 0.000 0.448 12 M N 4.894 124.325 119.600 -0.281 0.000 2.088 12 M HA 0.288 4.768 4.480 -0.000 0.000 0.346 12 M C -2.467 173.576 176.300 -0.428 0.000 1.111 12 M CA -1.803 53.059 55.300 -0.730 0.000 1.017 12 M CB 1.404 33.480 32.600 -0.872 0.000 1.568 12 M HN 0.066 nan 8.290 nan 0.000 0.445 13 P HA 0.000 nan 4.420 nan 0.000 0.263 13 P C 0.474 177.787 177.300 0.022 0.000 1.195 13 P CA 0.373 63.433 63.100 -0.067 0.000 0.762 13 P CB 0.381 32.123 31.700 0.069 0.000 0.799 14 I N 3.427 124.028 120.570 0.051 0.000 2.454 14 I HA -0.146 4.024 4.170 -0.000 0.000 0.254 14 I C 0.600 176.780 176.117 0.105 0.000 1.156 14 I CA 1.062 62.399 61.300 0.063 0.000 1.433 14 I CB 0.170 38.199 38.000 0.048 0.000 1.082 14 I HN 0.204 nan 8.210 nan 0.000 0.432 15 L N 0.486 121.803 121.223 0.157 0.000 2.322 15 L HA 0.735 5.075 4.340 -0.000 0.000 0.281 15 L C -0.155 176.813 176.870 0.164 0.000 1.014 15 L CA -0.120 54.784 54.840 0.107 0.000 0.815 15 L CB 1.397 43.476 42.059 0.033 0.000 1.247 15 L HN -0.048 nan 8.230 nan 0.000 0.421 16 G N 3.780 112.615 108.800 0.058 0.000 2.672 16 G HA2 0.533 4.493 3.960 -0.000 0.000 0.292 16 G HA3 0.533 4.493 3.960 -0.000 0.000 0.292 16 G C -2.165 172.813 174.900 0.131 0.000 1.375 16 G CA -0.781 44.252 45.100 -0.112 0.000 0.890 16 G HN 0.673 nan 8.290 nan 0.000 0.476 17 L N 1.577 122.877 121.223 0.129 0.000 2.264 17 L HA 0.721 5.061 4.340 -0.000 0.000 0.289 17 L C 0.806 177.689 176.870 0.022 0.000 1.044 17 L CA -0.172 54.690 54.840 0.036 0.000 0.807 17 L CB 0.923 42.879 42.059 -0.172 0.000 1.192 17 L HN 0.647 nan 8.230 nan 0.000 0.425 18 G N 1.877 110.706 108.800 0.049 0.000 2.476 18 G HA2 0.433 4.392 3.960 -0.000 0.000 0.269 18 G HA3 0.433 4.392 3.960 -0.000 0.000 0.269 18 G C 0.381 175.320 174.900 0.066 0.000 1.195 18 G CA 0.272 45.424 45.100 0.087 0.000 0.843 18 G HN 0.775 nan 8.290 nan 0.000 0.545 19 T N -2.747 111.876 114.554 0.114 0.000 3.111 19 T HA 0.069 4.419 4.350 -0.000 0.000 0.284 19 T C 0.073 174.740 174.700 -0.055 0.000 0.983 19 T CA -0.527 61.622 62.100 0.081 0.000 0.900 19 T CB -0.071 68.908 68.868 0.184 0.000 1.132 19 T HN 0.454 nan 8.240 nan 0.000 0.531 20 W N 3.551 124.511 121.300 -0.566 0.000 2.253 20 W HA 0.479 5.138 4.660 -0.000 0.000 0.322 20 W C 0.552 176.826 176.519 -0.409 0.000 1.342 20 W CA -0.602 56.150 57.345 -0.989 0.000 1.218 20 W CB 0.131 28.943 29.460 -1.080 0.000 1.205 20 W HN 0.387 nan 8.180 nan 0.000 0.551 21 K N 2.084 122.210 120.400 -0.458 0.000 3.548 21 K HA -0.174 4.146 4.320 -0.000 0.000 0.296 21 K C 0.182 176.642 176.600 -0.232 0.000 1.324 21 K CA 1.079 57.087 56.287 -0.465 0.000 0.976 21 K CB -1.742 30.294 32.500 -0.773 0.000 1.294 21 K HN 0.375 nan 8.250 nan 0.000 0.464 22 S N 2.417 118.031 115.700 -0.143 0.000 2.422 22 S HA 0.234 4.704 4.470 -0.000 0.000 0.283 22 S C -2.257 172.322 174.600 -0.034 0.000 1.163 22 S CA -0.919 57.234 58.200 -0.078 0.000 1.054 22 S CB 0.720 63.894 63.200 -0.043 0.000 0.967 22 S HN -0.001 nan 8.310 nan 0.000 0.499 23 P HA 0.074 nan 4.420 nan 0.000 0.266 23 P C -1.941 175.362 177.300 0.005 0.000 1.193 23 P CA -1.041 62.050 63.100 -0.015 0.000 0.770 23 P CB 0.050 31.735 31.700 -0.025 0.000 0.836 24 P HA -0.131 nan 4.420 nan 0.000 0.216 24 P C 1.332 178.641 177.300 0.015 0.000 1.150 24 P CA 1.789 64.905 63.100 0.027 0.000 0.837 24 P CB -0.251 31.469 31.700 0.033 0.000 0.786 25 G N -1.310 107.495 108.800 0.007 0.000 2.920 25 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.208 25 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.208 25 G C 1.197 176.094 174.900 -0.005 0.000 1.159 25 G CA 0.229 45.330 45.100 0.002 0.000 0.784 25 G HN 0.319 nan 8.290 nan 0.000 0.535 26 Q N -1.323 118.471 119.800 -0.009 0.000 2.313 26 Q HA 0.196 4.535 4.340 -0.000 0.000 0.263 26 Q C 2.156 178.145 176.000 -0.018 0.000 0.820 26 Q CA -0.136 55.657 55.803 -0.017 0.000 0.974 26 Q CB 0.544 29.267 28.738 -0.026 0.000 1.156 26 Q HN 0.218 nan 8.270 nan 0.000 0.517 27 V N 0.880 120.788 119.914 -0.010 0.000 2.515 27 V HA -0.222 3.898 4.120 -0.000 0.000 0.250 27 V C 1.825 177.914 176.094 -0.008 0.000 1.058 27 V CA 2.353 64.648 62.300 -0.008 0.000 1.064 27 V CB -0.192 31.638 31.823 0.012 0.000 0.675 27 V HN 0.412 nan 8.190 nan 0.000 0.461 28 T N -0.175 114.378 114.554 -0.002 0.000 2.708 28 T HA -0.212 4.138 4.350 -0.000 0.000 0.266 28 T C 1.807 176.498 174.700 -0.014 0.000 1.037 28 T CA 1.922 64.020 62.100 -0.003 0.000 1.146 28 T CB -0.232 68.637 68.868 0.001 0.000 0.865 28 T HN 0.507 nan 8.240 nan 0.000 0.435 29 E N 1.033 121.223 120.200 -0.017 0.000 2.150 29 E HA 0.057 4.407 4.350 -0.000 0.000 0.193 29 E C 2.182 178.761 176.600 -0.036 0.000 0.985 29 E CA 1.011 57.398 56.400 -0.022 0.000 0.814 29 E CB -0.478 29.210 29.700 -0.020 0.000 0.752 29 E HN 0.447 nan 8.360 nan 0.000 0.466 30 A N -0.171 122.624 122.820 -0.042 0.000 1.877 30 A HA -0.139 4.181 4.320 -0.000 0.000 0.216 30 A C 2.425 179.954 177.584 -0.091 0.000 1.186 30 A CA 1.630 53.627 52.037 -0.067 0.000 0.620 30 A CB -0.684 18.277 19.000 -0.065 0.000 0.822 30 A HN 0.185 nan 8.150 nan 0.000 0.443 31 V N -0.004 119.871 119.914 -0.065 0.000 2.515 31 V HA -0.228 3.892 4.120 -0.000 0.000 0.250 31 V C 2.391 178.453 176.094 -0.052 0.000 1.058 31 V CA 2.215 64.477 62.300 -0.064 0.000 1.064 31 V CB -0.653 31.156 31.823 -0.023 0.000 0.675 31 V HN 0.526 nan 8.190 nan 0.000 0.461 32 K N -0.226 120.151 120.400 -0.038 0.000 2.057 32 K HA -0.109 4.211 4.320 -0.000 0.000 0.206 32 K C 2.080 178.658 176.600 -0.036 0.000 1.050 32 K CA 1.287 57.557 56.287 -0.028 0.000 0.935 32 K CB -0.325 32.163 32.500 -0.020 0.000 0.715 32 K HN 0.310 nan 8.250 nan 0.000 0.439 33 V N 1.263 121.147 119.914 -0.050 0.000 2.358 33 V HA -0.232 3.887 4.120 -0.000 0.000 0.246 33 V C 2.303 178.354 176.094 -0.071 0.000 1.047 33 V CA 1.954 64.222 62.300 -0.052 0.000 1.035 33 V CB -0.596 31.196 31.823 -0.051 0.000 0.658 33 V HN 0.353 nan 8.190 nan 0.000 0.452 34 A N 0.107 122.845 122.820 -0.138 0.000 1.883 34 A HA -0.205 4.115 4.320 -0.000 0.000 0.217 34 A C 2.175 179.760 177.584 0.001 0.000 1.186 34 A CA 2.077 53.972 52.037 -0.236 0.000 0.624 34 A CB -0.567 18.128 19.000 -0.509 0.000 0.822 34 A HN 0.509 nan 8.150 nan 0.000 0.444 35 I N -0.345 120.225 120.570 -0.001 0.000 2.315 35 I HA -0.213 3.957 4.170 -0.000 0.000 0.248 35 I C 1.784 177.904 176.117 0.005 0.000 1.117 35 I CA 1.368 62.692 61.300 0.040 0.000 1.404 35 I CB -0.487 37.530 38.000 0.029 0.000 1.071 35 I HN 0.246 nan 8.210 nan 0.000 0.419 36 D N 0.592 120.980 120.400 -0.020 0.000 2.117 36 D HA -0.120 4.520 4.640 -0.000 0.000 0.198 36 D C 2.329 178.580 176.300 -0.081 0.000 0.982 36 D CA 1.087 55.065 54.000 -0.037 0.000 0.828 36 D CB -0.170 40.611 40.800 -0.031 0.000 0.967 36 D HN 0.119 nan 8.370 nan 0.000 0.464 37 V N -0.510 119.342 119.914 -0.104 0.000 2.626 37 V HA 0.026 4.146 4.120 -0.000 0.000 0.252 37 V C 1.903 177.631 176.094 -0.609 0.000 1.067 37 V CA 1.647 63.795 62.300 -0.252 0.000 1.081 37 V CB -0.049 31.698 31.823 -0.126 0.000 0.686 37 V HN 0.472 nan 8.190 nan 0.000 0.468 38 G N -2.542 106.039 108.800 -0.365 0.000 2.370 38 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.174 38 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.174 38 G C -0.062 174.836 174.900 -0.002 0.000 1.002 38 G CA -0.461 44.429 45.100 -0.350 0.000 0.730 38 G HN 0.398 nan 8.290 nan 0.000 0.497 39 Y N 1.012 121.287 120.300 -0.041 0.000 2.610 39 Y HA 0.461 5.011 4.550 -0.000 0.000 0.332 39 Y C 1.682 177.669 175.900 0.144 0.000 1.201 39 Y CA 0.108 58.313 58.100 0.175 0.000 1.465 39 Y CB 0.653 39.197 38.460 0.140 0.000 1.283 39 Y HN -0.045 nan 8.280 nan 0.000 0.563 40 R N 1.432 122.137 120.500 0.342 0.000 2.572 40 R HA 0.090 4.430 4.340 -0.000 0.000 0.370 40 R C -0.943 175.569 176.300 0.353 0.000 1.005 40 R CA -0.103 56.159 56.100 0.270 0.000 1.146 40 R CB 0.069 30.489 30.300 0.200 0.000 1.390 40 R HN 0.751 nan 8.270 nan 0.000 0.553 41 H N 0.323 119.555 119.070 0.271 0.000 2.840 41 H HA 0.408 4.964 4.556 -0.000 0.000 0.340 41 H C -1.047 174.441 175.328 0.267 0.000 1.004 41 H CA -0.614 55.602 56.048 0.280 0.000 1.288 41 H CB 1.278 31.170 29.762 0.216 0.000 1.607 41 H HN -0.173 nan 8.280 nan 0.000 0.522 42 I N 4.277 125.108 120.570 0.436 0.000 2.436 42 I HA 0.114 4.284 4.170 -0.000 0.000 0.289 42 I C -0.356 175.915 176.117 0.257 0.000 1.010 42 I CA -0.551 60.880 61.300 0.220 0.000 1.098 42 I CB 1.484 39.578 38.000 0.156 0.000 1.266 42 I HN 0.723 nan 8.210 nan 0.000 0.434 43 D N 5.151 125.642 120.400 0.153 0.000 2.274 43 D HA 0.525 5.165 4.640 -0.000 0.000 0.239 43 D C -0.743 175.688 176.300 0.219 0.000 1.104 43 D CA 0.124 54.245 54.000 0.201 0.000 0.840 43 D CB 0.994 41.893 40.800 0.165 0.000 1.100 43 D HN 0.516 nan 8.370 nan 0.000 0.477 44 C N 2.666 122.066 119.300 0.166 0.000 3.028 44 C HA 1.055 5.515 4.460 -0.000 0.000 0.338 44 C C -0.472 174.427 174.990 -0.152 0.000 1.366 44 C CA -0.587 58.502 59.018 0.119 0.000 1.610 44 C CB 0.995 28.787 27.740 0.087 0.000 2.063 44 C HN 0.810 nan 8.230 nan 0.000 0.463 45 A N -0.903 121.696 122.820 -0.368 0.000 2.583 45 A HA 0.549 4.869 4.320 -0.000 0.000 0.298 45 A C -0.143 177.234 177.584 -0.344 0.000 1.055 45 A CA -0.216 51.473 52.037 -0.581 0.000 0.714 45 A CB 0.052 18.251 19.000 -1.334 0.000 1.277 45 A HN 1.089 nan 8.150 nan 0.000 0.406 46 H N 1.636 120.582 119.070 -0.207 0.000 2.352 46 H HA -0.100 4.456 4.556 -0.000 0.000 0.299 46 H C 1.604 176.798 175.328 -0.223 0.000 1.097 46 H CA 3.113 59.089 56.048 -0.121 0.000 1.311 46 H CB 0.298 30.035 29.762 -0.043 0.000 1.377 46 H HN 0.549 nan 8.280 nan 0.000 0.504 47 V N 0.317 119.872 119.914 -0.599 0.000 3.078 47 V HA -0.196 3.924 4.120 -0.000 0.000 0.265 47 V C 1.163 177.120 176.094 -0.229 0.000 1.122 47 V CA 1.241 62.968 62.300 -0.955 0.000 1.141 47 V CB -0.862 30.099 31.823 -1.437 0.000 0.735 47 V HN 0.505 nan 8.190 nan 0.000 0.498 48 Y N 0.185 120.410 120.300 -0.125 0.000 2.561 48 Y HA 0.131 4.681 4.550 -0.000 0.000 0.291 48 Y C 1.750 177.690 175.900 0.066 0.000 1.141 48 Y CA -0.253 57.888 58.100 0.067 0.000 1.303 48 Y CB -0.973 37.569 38.460 0.137 0.000 1.015 48 Y HN 0.464 nan 8.280 nan 0.000 0.547 49 Q N 0.430 120.313 119.800 0.137 0.000 2.481 49 Q HA -0.298 4.042 4.340 -0.000 0.000 0.272 49 Q C 0.086 176.160 176.000 0.122 0.000 1.157 49 Q CA 1.016 56.887 55.803 0.113 0.000 0.935 49 Q CB -2.196 26.634 28.738 0.153 0.000 1.338 49 Q HN 0.896 nan 8.270 nan 0.000 0.494 50 N N -2.739 116.045 118.700 0.140 0.000 2.217 50 N HA 0.110 4.850 4.740 -0.000 0.000 0.239 50 N C 0.440 176.015 175.510 0.108 0.000 1.330 50 N CA -0.385 52.736 53.050 0.119 0.000 0.838 50 N CB 0.508 39.069 38.487 0.123 0.000 1.287 50 N HN 0.112 nan 8.380 nan 0.000 0.498 51 E N 1.161 121.425 120.200 0.107 0.000 2.153 51 E HA -0.195 4.155 4.350 -0.000 0.000 0.194 51 E C 1.226 177.863 176.600 0.063 0.000 0.988 51 E CA 0.998 57.450 56.400 0.087 0.000 0.811 51 E CB -0.059 29.694 29.700 0.087 0.000 0.746 51 E HN 0.370 nan 8.360 nan 0.000 0.466 52 N N 1.294 120.032 118.700 0.063 0.000 2.084 52 N HA -0.193 4.547 4.740 -0.000 0.000 0.190 52 N C 1.487 177.019 175.510 0.035 0.000 1.030 52 N CA 1.477 54.554 53.050 0.045 0.000 0.849 52 N CB 0.074 38.590 38.487 0.048 0.000 1.012 52 N HN 0.023 nan 8.380 nan 0.000 0.423 53 E N -0.671 119.553 120.200 0.041 0.000 2.150 53 E HA -0.034 4.316 4.350 -0.000 0.000 0.193 53 E C 2.004 178.621 176.600 0.028 0.000 0.985 53 E CA 0.498 56.917 56.400 0.032 0.000 0.814 53 E CB -0.146 29.574 29.700 0.034 0.000 0.752 53 E HN 0.148 nan 8.360 nan 0.000 0.466 54 V N 0.319 120.256 119.914 0.039 0.000 2.358 54 V HA -0.143 3.976 4.120 -0.000 0.000 0.246 54 V C 2.222 178.329 176.094 0.021 0.000 1.047 54 V CA 1.934 64.255 62.300 0.035 0.000 1.035 54 V CB -0.917 30.940 31.823 0.056 0.000 0.658 54 V HN 0.437 nan 8.190 nan 0.000 0.452 55 G N -0.299 108.511 108.800 0.018 0.000 2.432 55 G HA2 -0.190 3.769 3.960 -0.000 0.000 0.219 55 G HA3 -0.190 3.769 3.960 -0.000 0.000 0.219 55 G C 1.632 176.532 174.900 -0.000 0.000 1.135 55 G CA 1.181 46.282 45.100 0.002 0.000 0.767 55 G HN 0.395 nan 8.290 nan 0.000 0.550 56 V N 1.280 121.197 119.914 0.006 0.000 2.358 56 V HA -0.110 4.010 4.120 -0.000 0.000 0.246 56 V C 3.261 179.355 176.094 0.000 0.000 1.047 56 V CA 1.954 64.256 62.300 0.003 0.000 1.035 56 V CB -0.684 31.143 31.823 0.006 0.000 0.658 56 V HN 0.473 nan 8.190 nan 0.000 0.452 57 A N -0.009 122.812 122.820 0.001 0.000 1.873 57 A HA -0.126 4.193 4.320 -0.000 0.000 0.215 57 A C 2.172 179.755 177.584 -0.001 0.000 1.186 57 A CA 1.705 53.742 52.037 -0.001 0.000 0.616 57 A CB -0.504 18.495 19.000 -0.003 0.000 0.823 57 A HN 0.482 nan 8.150 nan 0.000 0.442 58 I N -0.595 119.974 120.570 -0.001 0.000 2.226 58 I HA -0.274 3.896 4.170 -0.000 0.000 0.245 58 I C 2.728 178.840 176.117 -0.010 0.000 1.100 58 I CA 1.175 62.473 61.300 -0.004 0.000 1.374 58 I CB -0.333 37.660 38.000 -0.011 0.000 1.057 58 I HN 0.328 nan 8.210 nan 0.000 0.413 59 Q N 0.652 120.444 119.800 -0.012 0.000 2.119 59 Q HA -0.201 4.139 4.340 -0.000 0.000 0.201 59 Q C 2.054 178.049 176.000 -0.008 0.000 0.972 59 Q CA 1.517 57.312 55.803 -0.013 0.000 0.847 59 Q CB -0.156 28.575 28.738 -0.012 0.000 0.903 59 Q HN 0.581 nan 8.270 nan 0.000 0.433 60 E N 0.040 120.237 120.200 -0.005 0.000 2.072 60 E HA -0.147 4.203 4.350 -0.000 0.000 0.191 60 E C 1.851 178.450 176.600 -0.002 0.000 0.985 60 E CA 0.718 57.116 56.400 -0.004 0.000 0.801 60 E CB 0.181 29.879 29.700 -0.003 0.000 0.750 60 E HN 0.099 nan 8.360 nan 0.000 0.452 61 K N 0.617 121.016 120.400 -0.001 0.000 2.148 61 K HA -0.066 4.254 4.320 -0.000 0.000 0.204 61 K C 2.145 178.746 176.600 0.003 0.000 1.050 61 K CA 0.689 56.976 56.287 0.001 0.000 0.942 61 K CB -0.331 32.172 32.500 0.005 0.000 0.724 61 K HN 0.201 nan 8.250 nan 0.000 0.446 62 L N 0.512 121.735 121.223 -0.000 0.000 2.109 62 L HA -0.030 4.310 4.340 -0.000 0.000 0.207 62 L C 2.778 179.648 176.870 -0.000 0.000 1.086 62 L CA 0.975 55.814 54.840 -0.001 0.000 0.760 62 L CB -0.303 41.752 42.059 -0.008 0.000 0.910 62 L HN 0.161 nan 8.230 nan 0.000 0.437 63 R N 0.558 121.056 120.500 -0.002 0.000 2.115 63 R HA -0.186 4.154 4.340 -0.000 0.000 0.230 63 R C 1.959 178.259 176.300 0.000 0.000 1.111 63 R CA 1.326 57.425 56.100 -0.001 0.000 0.976 63 R CB -0.022 30.277 30.300 -0.002 0.000 0.870 63 R HN 0.360 nan 8.270 nan 0.000 0.445 64 E N -0.081 120.120 120.200 0.000 0.000 2.482 64 E HA -0.120 4.230 4.350 -0.000 0.000 0.196 64 E C -0.082 176.519 176.600 0.002 0.000 1.047 64 E CA 0.271 56.671 56.400 0.001 0.000 0.869 64 E CB 0.388 30.088 29.700 0.000 0.000 0.836 64 E HN 0.231 nan 8.360 nan 0.000 0.520 65 Q N -1.937 117.865 119.800 0.004 0.000 2.424 65 Q HA -0.200 4.140 4.340 -0.000 0.000 0.234 65 Q C 1.286 177.290 176.000 0.007 0.000 0.748 65 Q CA 0.955 56.762 55.803 0.006 0.000 1.286 65 Q CB -2.265 26.476 28.738 0.005 0.000 1.494 65 Q HN 0.309 nan 8.270 nan 0.000 0.683 66 V N -0.266 119.652 119.914 0.007 0.000 2.407 66 V HA -0.124 3.995 4.120 -0.000 0.000 0.248 66 V C 1.335 177.437 176.094 0.013 0.000 1.055 66 V CA 1.923 64.228 62.300 0.007 0.000 1.049 66 V CB -0.133 31.693 31.823 0.005 0.000 0.662 66 V HN 0.347 nan 8.190 nan 0.000 0.455 67 V N -2.175 117.749 119.914 0.017 0.000 3.087 67 V HA 0.597 4.717 4.120 -0.000 0.000 0.306 67 V C -0.865 175.243 176.094 0.023 0.000 1.187 67 V CA -1.387 60.928 62.300 0.025 0.000 0.999 67 V CB 2.107 33.952 31.823 0.035 0.000 1.049 67 V HN 0.421 nan 8.190 nan 0.000 0.431 68 K N 1.123 121.540 120.400 0.028 0.000 2.166 68 K HA 0.653 4.973 4.320 -0.000 0.000 0.245 68 K C 0.641 177.261 176.600 0.034 0.000 0.967 68 K CA -0.885 55.418 56.287 0.027 0.000 0.863 68 K CB 2.238 34.755 32.500 0.028 0.000 1.107 68 K HN 0.580 nan 8.250 nan 0.000 0.436 69 R N 1.392 121.911 120.500 0.031 0.000 2.119 69 R HA -0.200 4.140 4.340 -0.000 0.000 0.246 69 R C 1.014 177.355 176.300 0.069 0.000 1.146 69 R CA 2.179 58.295 56.100 0.026 0.000 0.962 69 R CB -0.551 29.762 30.300 0.022 0.000 0.863 69 R HN 0.854 nan 8.270 nan 0.000 0.442 70 E N 0.103 120.360 120.200 0.094 0.000 2.333 70 E HA -0.139 4.211 4.350 -0.000 0.000 0.198 70 E C 1.579 178.240 176.600 0.101 0.000 1.007 70 E CA 1.400 57.867 56.400 0.111 0.000 0.845 70 E CB -0.044 29.703 29.700 0.079 0.000 0.766 70 E HN 0.568 nan 8.360 nan 0.000 0.507 71 E N -0.011 120.239 120.200 0.083 0.000 2.230 71 E HA 0.029 4.379 4.350 -0.000 0.000 0.192 71 E C 0.177 176.849 176.600 0.121 0.000 0.987 71 E CA 0.094 56.548 56.400 0.090 0.000 0.841 71 E CB 0.202 29.943 29.700 0.068 0.000 0.783 71 E HN 0.225 nan 8.360 nan 0.000 0.481 72 L N 0.795 122.083 121.223 0.108 0.000 2.375 72 L HA 0.283 4.623 4.340 -0.000 0.000 0.271 72 L C -0.461 176.506 176.870 0.162 0.000 1.107 72 L CA -0.497 54.421 54.840 0.131 0.000 0.806 72 L CB 0.668 42.768 42.059 0.068 0.000 1.146 72 L HN -0.021 nan 8.230 nan 0.000 0.447 73 F N 4.078 124.062 119.950 0.057 0.000 2.513 73 F HA 0.454 4.980 4.527 -0.000 0.000 0.358 73 F C -0.484 175.348 175.800 0.053 0.000 1.118 73 F CA -0.730 57.277 58.000 0.011 0.000 1.037 73 F CB 0.674 39.623 39.000 -0.086 0.000 1.276 73 F HN 0.115 nan 8.300 nan 0.000 0.446 74 I N 6.853 127.354 120.570 -0.114 0.000 2.331 74 I HA 0.383 4.553 4.170 -0.000 0.000 0.292 74 I C -0.399 175.689 176.117 -0.048 0.000 0.998 74 I CA -0.862 60.431 61.300 -0.012 0.000 1.267 74 I CB 1.163 39.110 38.000 -0.088 0.000 1.386 74 I HN 0.151 nan 8.210 nan 0.000 0.476 75 V N 5.183 125.177 119.914 0.133 0.000 2.555 75 V HA 0.647 4.767 4.120 -0.000 0.000 0.302 75 V C 0.098 176.260 176.094 0.112 0.000 1.038 75 V CA -0.405 61.980 62.300 0.141 0.000 0.887 75 V CB 1.964 33.960 31.823 0.289 0.000 0.991 75 V HN 0.886 nan 8.190 nan 0.000 0.434 76 S N 3.331 119.103 115.700 0.120 0.000 2.697 76 S HA 0.786 5.256 4.470 -0.000 0.000 0.289 76 S C -1.421 173.199 174.600 0.035 0.000 1.149 76 S CA -0.822 57.441 58.200 0.104 0.000 0.850 76 S CB 2.018 65.322 63.200 0.175 0.000 1.151 76 S HN 0.736 nan 8.310 nan 0.000 0.491 77 K N 1.139 121.478 120.400 -0.101 0.000 2.464 77 K HA 0.483 4.803 4.320 -0.000 0.000 0.253 77 K C -1.601 174.861 176.600 -0.229 0.000 0.933 77 K CA -0.830 55.250 56.287 -0.345 0.000 0.801 77 K CB 1.951 34.148 32.500 -0.506 0.000 1.271 77 K HN 0.432 nan 8.250 nan 0.000 0.430 78 L N 3.119 124.073 121.223 -0.448 0.000 2.315 78 L HA 0.238 4.578 4.340 -0.000 0.000 0.283 78 L C -0.303 176.715 176.870 0.246 0.000 1.089 78 L CA -0.048 54.730 54.840 -0.104 0.000 0.833 78 L CB 0.254 42.163 42.059 -0.250 0.000 1.170 78 L HN 0.651 nan 8.230 nan 0.000 0.442 79 W N 5.827 127.264 121.300 0.229 0.000 2.126 79 W HA 0.078 4.738 4.660 -0.000 0.000 0.346 79 W C 0.905 177.498 176.519 0.124 0.000 1.279 79 W CA -0.892 56.566 57.345 0.187 0.000 1.259 79 W CB 1.243 30.801 29.460 0.163 0.000 1.133 79 W HN 0.694 nan 8.180 nan 0.000 0.592 80 C N 1.351 119.724 119.300 -1.545 0.000 2.410 80 C HA -0.222 4.238 4.460 -0.000 0.000 0.281 80 C C 2.509 176.871 174.990 -1.046 0.000 1.318 80 C CA 1.885 59.901 59.018 -1.669 0.000 1.776 80 C CB -1.894 24.163 27.740 -2.804 0.000 1.942 80 C HN 0.754 nan 8.230 nan 0.000 0.508 81 T N -3.321 110.841 114.554 -0.653 0.000 3.148 81 T HA 0.003 4.353 4.350 -0.000 0.000 0.253 81 T C 0.553 174.986 174.700 -0.445 0.000 1.134 81 T CA 0.707 62.578 62.100 -0.381 0.000 1.051 81 T CB -0.562 68.169 68.868 -0.228 0.000 0.959 81 T HN 0.667 nan 8.240 nan 0.000 0.525 82 Y N -0.326 120.020 120.300 0.076 0.000 2.716 82 Y HA 0.420 4.970 4.550 -0.000 0.000 0.260 82 Y C 1.717 177.723 175.900 0.176 0.000 1.141 82 Y CA -1.074 57.107 58.100 0.136 0.000 1.168 82 Y CB -0.195 38.354 38.460 0.149 0.000 1.189 82 Y HN 0.380 nan 8.280 nan 0.000 0.549 83 H N 0.171 119.262 119.070 0.035 0.000 2.502 83 H HA -0.021 4.535 4.556 -0.000 0.000 0.283 83 H C 0.469 175.826 175.328 0.048 0.000 1.015 83 H CA 0.187 56.248 56.048 0.023 0.000 1.298 83 H CB 0.570 30.308 29.762 -0.040 0.000 1.411 83 H HN 0.408 nan 8.280 nan 0.000 0.556 84 E N 1.825 122.126 120.200 0.169 0.000 2.415 84 E HA -0.045 4.305 4.350 -0.000 0.000 0.262 84 E C 0.859 177.516 176.600 0.094 0.000 1.038 84 E CA -0.236 56.231 56.400 0.112 0.000 0.921 84 E CB 1.222 30.976 29.700 0.089 0.000 0.950 84 E HN 0.101 nan 8.360 nan 0.000 0.438 85 K N 2.167 122.608 120.400 0.068 0.000 2.032 85 K HA -0.187 4.133 4.320 -0.000 0.000 0.218 85 K C 1.864 178.493 176.600 0.048 0.000 1.054 85 K CA 2.046 58.362 56.287 0.048 0.000 0.941 85 K CB -1.061 31.462 32.500 0.038 0.000 0.720 85 K HN 0.799 nan 8.250 nan 0.000 0.449 86 G N 0.030 108.861 108.800 0.052 0.000 2.625 86 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.214 86 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.214 86 G C 1.232 176.172 174.900 0.066 0.000 1.132 86 G CA 0.215 45.344 45.100 0.049 0.000 0.782 86 G HN 0.109 nan 8.290 nan 0.000 0.538 87 L N -0.073 121.210 121.223 0.100 0.000 2.556 87 L HA 0.243 4.582 4.340 -0.000 0.000 0.226 87 L C 2.614 179.561 176.870 0.128 0.000 1.089 87 L CA 0.366 55.295 54.840 0.149 0.000 0.864 87 L CB 0.192 42.402 42.059 0.250 0.000 1.067 87 L HN 0.012 nan 8.230 nan 0.000 0.477 88 V N 0.090 120.063 119.914 0.098 0.000 2.287 88 V HA -0.331 3.788 4.120 -0.000 0.000 0.248 88 V C 2.610 178.719 176.094 0.025 0.000 1.053 88 V CA 2.004 64.352 62.300 0.079 0.000 1.027 88 V CB -0.539 31.317 31.823 0.054 0.000 0.646 88 V HN 0.475 nan 8.190 nan 0.000 0.447 89 K N 0.253 120.648 120.400 -0.008 0.000 2.057 89 K HA -0.143 4.176 4.320 -0.000 0.000 0.207 89 K C 2.169 178.720 176.600 -0.081 0.000 1.049 89 K CA 1.628 57.883 56.287 -0.054 0.000 0.931 89 K CB -0.601 31.872 32.500 -0.045 0.000 0.714 89 K HN 0.490 nan 8.250 nan 0.000 0.440 90 G N 0.325 109.091 108.800 -0.058 0.000 2.422 90 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.218 90 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.218 90 G C 1.541 176.334 174.900 -0.178 0.000 1.146 90 G CA 0.892 45.942 45.100 -0.083 0.000 0.769 90 G HN 0.440 nan 8.290 nan 0.000 0.547 91 A N -0.194 122.482 122.820 -0.241 0.000 1.898 91 A HA -0.070 4.249 4.320 -0.000 0.000 0.216 91 A C 2.567 179.984 177.584 -0.278 0.000 1.181 91 A CA 1.728 53.495 52.037 -0.451 0.000 0.620 91 A CB -1.157 17.517 19.000 -0.542 0.000 0.819 91 A HN 0.496 nan 8.150 nan 0.000 0.442 92 C N -0.476 118.701 119.300 -0.204 0.000 2.429 92 C HA -0.118 4.342 4.460 -0.000 0.000 0.277 92 C C 2.762 177.564 174.990 -0.312 0.000 1.262 92 C CA 1.577 60.356 59.018 -0.398 0.000 1.733 92 C CB -1.406 26.017 27.740 -0.529 0.000 2.010 92 C HN 0.679 nan 8.230 nan 0.000 0.483 93 Q N 0.076 119.744 119.800 -0.220 0.000 2.167 93 Q HA -0.192 4.148 4.340 -0.000 0.000 0.202 93 Q C 2.178 178.091 176.000 -0.145 0.000 0.970 93 Q CA 1.557 57.262 55.803 -0.165 0.000 0.855 93 Q CB -0.149 28.518 28.738 -0.119 0.000 0.911 93 Q HN 0.546 nan 8.270 nan 0.000 0.438 94 K N 0.399 120.698 120.400 -0.168 0.000 2.057 94 K HA -0.081 4.239 4.320 -0.000 0.000 0.206 94 K C 1.939 178.473 176.600 -0.110 0.000 1.050 94 K CA 1.663 57.864 56.287 -0.142 0.000 0.935 94 K CB -0.499 31.870 32.500 -0.218 0.000 0.715 94 K HN -0.008 nan 8.250 nan 0.000 0.439 95 T N 1.239 115.708 114.554 -0.142 0.000 2.746 95 T HA -0.061 4.289 4.350 -0.000 0.000 0.267 95 T C 1.643 176.290 174.700 -0.088 0.000 1.039 95 T CA 1.469 63.523 62.100 -0.077 0.000 1.142 95 T CB -0.190 68.637 68.868 -0.068 0.000 0.866 95 T HN 0.129 nan 8.240 nan 0.000 0.444 96 L N 1.349 122.490 121.223 -0.137 0.000 2.083 96 L HA -0.131 4.209 4.340 -0.000 0.000 0.209 96 L C 2.894 179.712 176.870 -0.087 0.000 1.083 96 L CA 1.555 56.318 54.840 -0.129 0.000 0.752 96 L CB -0.653 41.317 42.059 -0.149 0.000 0.899 96 L HN 0.393 nan 8.230 nan 0.000 0.433 97 S N -1.350 114.308 115.700 -0.070 0.000 2.387 97 S HA -0.154 4.316 4.470 -0.000 0.000 0.226 97 S C 1.582 176.167 174.600 -0.025 0.000 1.026 97 S CA 0.981 59.155 58.200 -0.044 0.000 0.972 97 S CB -0.322 62.856 63.200 -0.036 0.000 0.814 97 S HN 0.337 nan 8.310 nan 0.000 0.477 98 D N 1.997 122.390 120.400 -0.012 0.000 2.097 98 D HA 0.039 4.679 4.640 -0.000 0.000 0.197 98 D C 1.912 178.214 176.300 0.003 0.000 0.984 98 D CA 0.985 54.993 54.000 0.013 0.000 0.826 98 D CB -0.372 40.457 40.800 0.048 0.000 0.973 98 D HN 0.381 nan 8.370 nan 0.000 0.460 99 L N -0.082 121.132 121.223 -0.015 0.000 2.395 99 L HA 0.001 4.341 4.340 -0.000 0.000 0.218 99 L C 0.411 177.256 176.870 -0.043 0.000 1.130 99 L CA 0.359 55.183 54.840 -0.026 0.000 0.826 99 L CB -0.230 41.802 42.059 -0.045 0.000 0.941 99 L HN 0.004 nan 8.230 nan 0.000 0.451 100 K N 0.504 120.876 120.400 -0.047 0.000 3.162 100 K HA -0.156 4.164 4.320 -0.000 0.000 0.268 100 K C -0.747 175.809 176.600 -0.073 0.000 1.062 100 K CA 0.304 56.562 56.287 -0.049 0.000 0.769 100 K CB -1.713 30.767 32.500 -0.032 0.000 1.274 100 K HN 0.236 nan 8.250 nan 0.000 0.478 101 L N -0.433 120.728 121.223 -0.103 0.000 2.283 101 L HA 0.378 4.717 4.340 -0.000 0.000 0.259 101 L C 0.961 177.752 176.870 -0.131 0.000 1.027 101 L CA -0.840 53.908 54.840 -0.154 0.000 0.828 101 L CB 1.408 43.324 42.059 -0.239 0.000 1.380 101 L HN 0.136 nan 8.230 nan 0.000 0.425 102 D N -1.455 118.871 120.400 -0.123 0.000 2.398 102 D HA 0.095 4.735 4.640 -0.000 0.000 0.210 102 D C -0.493 175.830 176.300 0.038 0.000 1.094 102 D CA 0.220 54.203 54.000 -0.029 0.000 0.839 102 D CB 0.196 41.013 40.800 0.029 0.000 0.963 102 D HN 0.397 nan 8.370 nan 0.000 0.506 103 Y N -1.831 118.398 120.300 -0.119 0.000 2.604 103 Y HA 0.549 5.099 4.550 -0.000 0.000 0.331 103 Y C -2.101 173.700 175.900 -0.166 0.000 1.158 103 Y CA -1.546 56.464 58.100 -0.149 0.000 1.056 103 Y CB 0.792 39.170 38.460 -0.137 0.000 1.330 103 Y HN -0.216 nan 8.280 nan 0.000 0.457 104 L N 2.643 123.816 121.223 -0.084 0.000 2.331 104 L HA 0.457 4.797 4.340 -0.000 0.000 0.275 104 L C -0.206 176.618 176.870 -0.077 0.000 1.022 104 L CA -0.582 54.151 54.840 -0.178 0.000 0.812 104 L CB 1.854 43.809 42.059 -0.174 0.000 1.257 104 L HN 0.843 nan 8.230 nan 0.000 0.435 105 D N 0.932 121.162 120.400 -0.283 0.000 2.194 105 D HA 0.081 4.721 4.640 -0.000 0.000 0.204 105 D C -0.429 175.609 176.300 -0.437 0.000 0.964 105 D CA 0.978 54.684 54.000 -0.489 0.000 0.846 105 D CB 0.407 40.450 40.800 -1.262 0.000 0.962 105 D HN 0.056 nan 8.370 nan 0.000 0.490 106 L N -0.405 120.643 121.223 -0.292 0.000 2.493 106 L HA 0.410 4.750 4.340 -0.000 0.000 0.265 106 L C -2.224 174.698 176.870 0.088 0.000 0.954 106 L CA -1.059 53.755 54.840 -0.044 0.000 0.844 106 L CB 1.746 43.873 42.059 0.112 0.000 1.302 106 L HN -0.175 nan 8.230 nan 0.000 0.405 107 Y N 5.024 125.278 120.300 -0.077 0.000 2.338 107 Y HA 0.738 5.288 4.550 -0.000 0.000 0.333 107 Y C -1.435 174.430 175.900 -0.057 0.000 0.968 107 Y CA -1.085 56.966 58.100 -0.081 0.000 1.123 107 Y CB 1.459 39.852 38.460 -0.112 0.000 1.165 107 Y HN 0.556 nan 8.280 nan 0.000 0.452 108 L N 6.308 127.346 121.223 -0.309 0.000 2.330 108 L HA 0.559 4.898 4.340 -0.000 0.000 0.271 108 L C -0.451 176.200 176.870 -0.365 0.000 1.013 108 L CA -1.099 53.584 54.840 -0.263 0.000 0.816 108 L CB 2.165 44.118 42.059 -0.176 0.000 1.287 108 L HN 0.503 nan 8.230 nan 0.000 0.435 109 I N 1.443 121.895 120.570 -0.197 0.000 2.347 109 I HA 0.028 4.197 4.170 -0.000 0.000 0.294 109 I C 1.283 177.419 176.117 0.031 0.000 1.090 109 I CA -0.013 61.230 61.300 -0.095 0.000 1.314 109 I CB 0.653 38.669 38.000 0.026 0.000 1.423 109 I HN 0.712 nan 8.210 nan 0.000 0.503 110 H N 5.712 124.752 119.070 -0.050 0.000 2.289 110 H HA -0.153 4.403 4.556 -0.000 0.000 0.294 110 H C -0.338 174.843 175.328 -0.244 0.000 1.095 110 H CA 1.850 57.859 56.048 -0.064 0.000 1.256 110 H CB 0.363 30.222 29.762 0.161 0.000 1.359 110 H HN 0.520 nan 8.280 nan 0.000 0.487 111 W N -1.807 119.550 121.300 0.095 0.000 3.107 111 W HA 0.247 4.907 4.660 -0.000 0.000 0.331 111 W C -1.795 174.659 176.519 -0.107 0.000 1.204 111 W CA -1.915 55.380 57.345 -0.083 0.000 1.184 111 W CB 1.395 30.627 29.460 -0.380 0.000 1.421 111 W HN -0.128 nan 8.180 nan 0.000 0.544 112 P HA -0.046 nan 4.420 nan 0.000 0.233 112 P C 0.536 177.698 177.300 -0.231 0.000 1.167 112 P CA 0.908 63.750 63.100 -0.429 0.000 0.770 112 P CB 0.034 31.084 31.700 -1.084 0.000 0.837 113 T N -1.752 112.570 114.554 -0.388 0.000 2.780 113 T HA 0.559 4.909 4.350 -0.000 0.000 0.294 113 T C 0.593 174.732 174.700 -0.934 0.000 0.949 113 T CA -0.675 60.971 62.100 -0.756 0.000 1.074 113 T CB 1.345 69.624 68.868 -0.981 0.000 0.910 113 T HN 0.011 nan 8.240 nan 0.000 0.501 114 G N 2.771 111.234 108.800 -0.562 0.000 2.356 114 G HA2 0.594 4.554 3.960 -0.000 0.000 0.322 114 G HA3 0.594 4.554 3.960 -0.000 0.000 0.322 114 G C -0.995 173.829 174.900 -0.127 0.000 1.125 114 G CA -0.668 44.022 45.100 -0.684 0.000 0.885 114 G HN 0.571 nan 8.290 nan 0.000 0.467 115 F N 0.106 119.843 119.950 -0.354 0.000 2.541 115 F HA 0.525 5.051 4.527 -0.000 0.000 0.331 115 F C 0.739 176.453 175.800 -0.145 0.000 1.057 115 F CA -2.050 55.829 58.000 -0.201 0.000 0.975 115 F CB 1.725 40.569 39.000 -0.260 0.000 1.246 115 F HN 0.343 nan 8.300 nan 0.000 0.484 116 K N 4.123 124.600 120.400 0.128 0.000 2.447 116 K HA 0.114 4.434 4.320 -0.000 0.000 0.281 116 K C -2.432 174.186 176.600 0.030 0.000 1.031 116 K CA -1.177 55.141 56.287 0.051 0.000 1.019 116 K CB 0.186 32.704 32.500 0.030 0.000 0.918 116 K HN 0.208 nan 8.250 nan 0.000 0.476 117 P HA 0.088 nan 4.420 nan 0.000 0.266 117 P C -0.128 177.171 177.300 -0.003 0.000 1.195 117 P CA 0.040 63.120 63.100 -0.034 0.000 0.768 117 P CB 1.065 32.763 31.700 -0.004 0.000 0.838 118 G N 1.633 110.426 108.800 -0.011 0.000 2.323 118 G HA2 0.089 4.049 3.960 -0.000 0.000 0.291 118 G HA3 0.089 4.049 3.960 -0.000 0.000 0.291 118 G C -0.009 174.928 174.900 0.062 0.000 1.278 118 G CA -0.582 44.538 45.100 0.034 0.000 0.860 118 G HN 0.289 nan 8.290 nan 0.000 0.504 119 K N -0.031 120.404 120.400 0.058 0.000 2.314 119 K HA 0.157 4.477 4.320 -0.000 0.000 0.198 119 K C 0.183 176.761 176.600 -0.037 0.000 1.045 119 K CA 0.361 56.676 56.287 0.046 0.000 0.988 119 K CB 0.259 32.770 32.500 0.019 0.000 0.783 119 K HN 0.308 nan 8.250 nan 0.000 0.484 120 E N 0.823 121.024 120.200 0.002 0.000 2.289 120 E HA 0.020 4.370 4.350 -0.000 0.000 0.278 120 E C 0.502 177.217 176.600 0.192 0.000 1.032 120 E CA -0.048 56.352 56.400 -0.000 0.000 0.854 120 E CB 0.513 30.244 29.700 0.052 0.000 1.046 120 E HN 0.004 nan 8.360 nan 0.000 0.409 121 F N 0.898 120.957 119.950 0.182 0.000 2.234 121 F HA -0.017 4.510 4.527 -0.000 0.000 0.299 121 F C 1.021 177.002 175.800 0.301 0.000 1.087 121 F CA 0.583 58.729 58.000 0.243 0.000 1.340 121 F CB -0.139 38.847 39.000 -0.024 0.000 1.031 121 F HN 0.301 nan 8.300 nan 0.000 0.500 122 F N 1.775 121.973 119.950 0.414 0.000 2.564 122 F HA 0.340 4.866 4.527 -0.001 0.000 0.361 122 F C -2.202 173.595 175.800 -0.006 0.000 1.161 122 F CA -2.726 55.361 58.000 0.145 0.000 1.198 122 F CB 0.334 39.385 39.000 0.085 0.000 1.424 122 F HN -0.273 nan 8.300 nan 0.000 0.517 123 P HA 0.147 nan 4.420 nan 0.000 0.267 123 P C -0.732 176.552 177.300 -0.027 0.000 1.205 123 P CA 0.266 63.383 63.100 0.029 0.000 0.765 123 P CB 1.434 33.147 31.700 0.023 0.000 0.828 124 L N 2.619 123.837 121.223 -0.010 0.000 2.333 124 L HA 0.424 4.764 4.340 -0.000 0.000 0.269 124 L C 0.848 177.703 176.870 -0.026 0.000 1.010 124 L CA -1.011 53.812 54.840 -0.029 0.000 0.818 124 L CB 1.643 43.690 42.059 -0.020 0.000 1.306 124 L HN 0.363 nan 8.230 nan 0.000 0.430 125 D N -0.664 119.716 120.400 -0.033 0.000 2.539 125 D HA 0.060 4.700 4.640 -0.000 0.000 0.280 125 D C 0.666 176.952 176.300 -0.023 0.000 1.208 125 D CA -0.536 53.448 54.000 -0.027 0.000 1.088 125 D CB 0.308 41.089 40.800 -0.032 0.000 1.149 125 D HN 0.679 nan 8.370 nan 0.000 0.596 126 E N -0.850 119.338 120.200 -0.020 0.000 2.418 126 E HA -0.064 4.286 4.350 -0.000 0.000 0.197 126 E C 1.024 177.612 176.600 -0.020 0.000 1.026 126 E CA 0.693 57.083 56.400 -0.018 0.000 0.862 126 E CB -0.113 29.578 29.700 -0.015 0.000 0.799 126 E HN 0.191 nan 8.360 nan 0.000 0.518 127 S N -0.398 115.286 115.700 -0.025 0.000 2.503 127 S HA 0.235 4.704 4.470 -0.000 0.000 0.217 127 S C 1.482 176.063 174.600 -0.032 0.000 0.999 127 S CA 0.367 58.550 58.200 -0.028 0.000 0.914 127 S CB 0.607 63.788 63.200 -0.031 0.000 0.782 127 S HN 0.660 nan 8.310 nan 0.000 0.520 128 G N 2.642 111.421 108.800 -0.035 0.000 2.179 128 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.220 128 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.220 128 G C -0.162 174.705 174.900 -0.054 0.000 0.990 128 G CA -0.092 44.984 45.100 -0.040 0.000 0.646 128 G HN 0.590 nan 8.290 nan 0.000 0.517 129 N N 0.289 118.953 118.700 -0.060 0.000 2.489 129 N HA 0.513 5.253 4.740 -0.000 0.000 0.284 129 N C 0.200 175.654 175.510 -0.094 0.000 1.158 129 N CA -0.424 52.579 53.050 -0.077 0.000 0.965 129 N CB 2.022 40.466 38.487 -0.073 0.000 1.195 129 N HN 0.112 nan 8.380 nan 0.000 0.506 130 V N 0.983 120.818 119.914 -0.131 0.000 2.585 130 V HA 0.005 4.124 4.120 -0.000 0.000 0.296 130 V C 0.474 176.466 176.094 -0.171 0.000 1.035 130 V CA -0.459 61.713 62.300 -0.213 0.000 1.084 130 V CB 0.802 32.395 31.823 -0.383 0.000 0.953 130 V HN 0.396 nan 8.190 nan 0.000 0.483 131 V N 8.630 128.451 119.914 -0.155 0.000 2.432 131 V HA 0.272 4.392 4.120 -0.000 0.000 0.271 131 V C -1.639 174.430 176.094 -0.041 0.000 1.046 131 V CA -1.265 60.986 62.300 -0.083 0.000 0.945 131 V CB 1.159 32.953 31.823 -0.048 0.000 0.992 131 V HN 0.792 nan 8.190 nan 0.000 0.471 132 P HA 0.255 nan 4.420 nan 0.000 0.279 132 P C -0.549 176.769 177.300 0.029 0.000 1.252 132 P CA -0.370 62.747 63.100 0.028 0.000 0.811 132 P CB 1.569 33.126 31.700 -0.238 0.000 1.035 133 S N 0.091 115.839 115.700 0.080 0.000 2.565 133 S HA 0.257 4.727 4.470 -0.000 0.000 0.290 133 S C 0.736 175.349 174.600 0.021 0.000 1.150 133 S CA -0.574 57.652 58.200 0.043 0.000 1.058 133 S CB 0.184 63.409 63.200 0.042 0.000 1.032 133 S HN 0.468 nan 8.310 nan 0.000 0.510 134 D N 1.735 122.143 120.400 0.013 0.000 2.336 134 D HA 0.027 4.667 4.640 -0.000 0.000 0.229 134 D C 0.966 177.284 176.300 0.031 0.000 1.061 134 D CA 0.068 54.072 54.000 0.006 0.000 0.875 134 D CB -0.792 40.008 40.800 -0.001 0.000 0.904 134 D HN 0.508 nan 8.370 nan 0.000 0.525 135 T N -1.084 113.504 114.554 0.056 0.000 2.860 135 T HA 0.217 4.567 4.350 -0.000 0.000 0.299 135 T C 0.420 175.177 174.700 0.096 0.000 1.045 135 T CA -0.891 61.257 62.100 0.081 0.000 1.071 135 T CB 1.101 70.037 68.868 0.112 0.000 0.985 135 T HN 0.354 nan 8.240 nan 0.000 0.537 136 N N 1.269 120.025 118.700 0.094 0.000 2.545 136 N HA 0.309 5.049 4.740 -0.000 0.000 0.289 136 N C 0.891 176.468 175.510 0.110 0.000 1.279 136 N CA -1.035 52.069 53.050 0.090 0.000 0.824 136 N CB 1.580 40.102 38.487 0.058 0.000 1.395 136 N HN 0.524 nan 8.380 nan 0.000 0.526 137 I N 0.320 120.948 120.570 0.096 0.000 2.286 137 I HA -0.230 3.940 4.170 -0.000 0.000 0.248 137 I C 2.232 178.452 176.117 0.172 0.000 1.115 137 I CA 1.047 62.429 61.300 0.137 0.000 1.392 137 I CB -0.203 37.863 38.000 0.109 0.000 1.065 137 I HN 0.412 nan 8.210 nan 0.000 0.418 138 L N 0.080 121.380 121.223 0.128 0.000 2.046 138 L HA -0.219 4.121 4.340 -0.000 0.000 0.208 138 L C 2.102 179.073 176.870 0.168 0.000 1.077 138 L CA 1.257 56.186 54.840 0.148 0.000 0.747 138 L CB -0.735 41.377 42.059 0.090 0.000 0.896 138 L HN 0.272 nan 8.230 nan 0.000 0.432 139 D N -0.565 119.906 120.400 0.119 0.000 2.144 139 D HA -0.119 4.521 4.640 -0.000 0.000 0.200 139 D C 2.171 178.523 176.300 0.088 0.000 0.978 139 D CA 1.459 55.515 54.000 0.093 0.000 0.833 139 D CB -0.067 40.776 40.800 0.072 0.000 0.961 139 D HN 0.260 nan 8.370 nan 0.000 0.470 140 T N 0.124 114.734 114.554 0.093 0.000 2.821 140 T HA -0.137 4.213 4.350 -0.000 0.000 0.267 140 T C 1.651 176.389 174.700 0.063 0.000 1.046 140 T CA 0.471 62.589 62.100 0.030 0.000 1.139 140 T CB -0.178 68.637 68.868 -0.089 0.000 0.871 140 T HN 0.361 nan 8.240 nan 0.000 0.454 141 W N 1.899 123.185 121.300 -0.023 0.000 2.358 141 W HA -0.098 4.562 4.660 -0.000 0.000 0.303 141 W C 2.498 179.023 176.519 0.011 0.000 1.208 141 W CA 1.061 58.398 57.345 -0.013 0.000 1.274 141 W CB -0.307 29.155 29.460 0.003 0.000 1.138 141 W HN 0.289 nan 8.180 nan 0.000 0.515 142 A N 0.737 123.590 122.820 0.054 0.000 1.972 142 A HA -0.090 4.229 4.320 -0.000 0.000 0.219 142 A C 2.082 179.612 177.584 -0.090 0.000 1.169 142 A CA 2.325 54.350 52.037 -0.020 0.000 0.635 142 A CB -1.132 17.895 19.000 0.045 0.000 0.810 142 A HN 0.286 nan 8.150 nan 0.000 0.446 143 A N -1.104 121.670 122.820 -0.077 0.000 1.968 143 A HA 0.005 4.324 4.320 -0.000 0.000 0.217 143 A C 2.120 179.625 177.584 -0.130 0.000 1.169 143 A CA 1.568 53.562 52.037 -0.072 0.000 0.638 143 A CB -0.381 18.601 19.000 -0.029 0.000 0.812 143 A HN 0.423 nan 8.150 nan 0.000 0.446 144 M N -0.368 119.085 119.600 -0.245 0.000 2.254 144 M HA -0.076 4.404 4.480 -0.000 0.000 0.265 144 M C 1.775 177.851 176.300 -0.373 0.000 1.066 144 M CA 1.162 56.265 55.300 -0.329 0.000 1.123 144 M CB -1.238 31.017 32.600 -0.575 0.000 1.388 144 M HN 0.520 nan 8.290 nan 0.000 0.425 145 E N 0.691 120.643 120.200 -0.413 0.000 2.110 145 E HA -0.219 4.130 4.350 -0.000 0.000 0.193 145 E C 1.761 178.345 176.600 -0.027 0.000 0.988 145 E CA 1.420 57.720 56.400 -0.167 0.000 0.804 145 E CB -0.109 29.539 29.700 -0.086 0.000 0.745 145 E HN 0.681 nan 8.360 nan 0.000 0.458 146 E N 0.893 121.055 120.200 -0.065 0.000 2.358 146 E HA -0.119 4.231 4.350 -0.000 0.000 0.195 146 E C 1.945 178.508 176.600 -0.062 0.000 1.010 146 E CA 0.378 56.758 56.400 -0.032 0.000 0.856 146 E CB -0.174 29.507 29.700 -0.031 0.000 0.795 146 E HN 0.249 nan 8.360 nan 0.000 0.504 147 L N 0.878 122.040 121.223 -0.102 0.000 2.141 147 L HA -0.105 4.235 4.340 -0.000 0.000 0.209 147 L C 2.360 179.144 176.870 -0.143 0.000 1.094 147 L CA 0.512 55.279 54.840 -0.121 0.000 0.763 147 L CB -0.177 41.804 42.059 -0.129 0.000 0.908 147 L HN 0.108 nan 8.230 nan 0.000 0.437 148 V N -0.683 119.123 119.914 -0.181 0.000 2.379 148 V HA -0.221 3.899 4.120 -0.000 0.000 0.245 148 V C 1.908 177.910 176.094 -0.154 0.000 1.044 148 V CA 1.588 63.730 62.300 -0.264 0.000 1.036 148 V CB -0.438 31.028 31.823 -0.595 0.000 0.664 148 V HN 0.382 nan 8.190 nan 0.000 0.453 149 D N 0.050 120.425 120.400 -0.042 0.000 2.264 149 D HA -0.114 4.526 4.640 -0.000 0.000 0.208 149 D C 1.977 178.260 176.300 -0.029 0.000 0.966 149 D CA 0.923 54.930 54.000 0.012 0.000 0.864 149 D CB 0.002 40.837 40.800 0.058 0.000 0.933 149 D HN 0.567 nan 8.370 nan 0.000 0.499 150 E N -0.807 119.360 120.200 -0.055 0.000 2.474 150 E HA 0.220 4.570 4.350 -0.000 0.000 0.195 150 E C 1.116 177.673 176.600 -0.072 0.000 1.039 150 E CA 0.242 56.607 56.400 -0.058 0.000 0.881 150 E CB 0.741 30.407 29.700 -0.058 0.000 0.970 150 E HN 0.202 nan 8.360 nan 0.000 0.486 151 G N 1.311 110.055 108.800 -0.093 0.000 2.159 151 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.256 151 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.256 151 G C 0.874 175.719 174.900 -0.092 0.000 0.977 151 G CA 0.319 45.356 45.100 -0.105 0.000 0.652 151 G HN 0.256 nan 8.290 nan 0.000 0.531 152 L N -0.443 120.718 121.223 -0.102 0.000 2.179 152 L HA 0.255 4.595 4.340 -0.000 0.000 0.208 152 L C 1.451 178.257 176.870 -0.106 0.000 1.096 152 L CA 1.576 56.350 54.840 -0.109 0.000 0.779 152 L CB -0.296 41.666 42.059 -0.162 0.000 0.922 152 L HN 0.564 nan 8.230 nan 0.000 0.443 153 V N -5.158 114.680 119.914 -0.127 0.000 2.925 153 V HA 0.421 4.541 4.120 -0.000 0.000 0.311 153 V C 0.216 176.227 176.094 -0.138 0.000 1.104 153 V CA -0.935 61.300 62.300 -0.110 0.000 0.954 153 V CB 2.247 33.990 31.823 -0.134 0.000 1.022 153 V HN -0.162 nan 8.190 nan 0.000 0.427 154 K N 2.052 122.383 120.400 -0.115 0.000 2.186 154 K HA 0.650 4.970 4.320 -0.000 0.000 0.202 154 K C 0.623 177.125 176.600 -0.162 0.000 1.052 154 K CA 1.465 57.655 56.287 -0.161 0.000 0.965 154 K CB 0.160 32.574 32.500 -0.144 0.000 0.746 154 K HN 1.215 nan 8.250 nan 0.000 0.457 155 A N 0.399 123.146 122.820 -0.121 0.000 2.572 155 A HA 0.694 5.014 4.320 -0.000 0.000 0.295 155 A C -1.102 176.452 177.584 -0.049 0.000 1.072 155 A CA -0.914 51.073 52.037 -0.084 0.000 0.691 155 A CB 0.987 19.994 19.000 0.011 0.000 1.291 155 A HN 0.158 nan 8.150 nan 0.000 0.404 156 I N -0.946 119.604 120.570 -0.033 0.000 2.740 156 I HA 0.993 5.162 4.170 -0.000 0.000 0.303 156 I C 0.184 176.405 176.117 0.174 0.000 1.044 156 I CA -0.838 60.455 61.300 -0.012 0.000 1.064 156 I CB 2.260 40.097 38.000 -0.271 0.000 1.249 156 I HN 0.897 nan 8.210 nan 0.000 0.433 157 G N 3.752 112.657 108.800 0.174 0.000 2.749 157 G HA2 0.723 4.682 3.960 -0.000 0.000 0.300 157 G HA3 0.723 4.682 3.960 -0.000 0.000 0.300 157 G C -1.213 173.705 174.900 0.031 0.000 1.352 157 G CA -0.889 44.307 45.100 0.161 0.000 0.789 157 G HN 0.952 nan 8.290 nan 0.000 0.509 158 I N -2.800 117.647 120.570 -0.205 0.000 3.108 158 I HA 0.902 5.072 4.170 -0.000 0.000 0.312 158 I C -0.774 175.183 176.117 -0.267 0.000 1.095 158 I CA -1.118 59.880 61.300 -0.504 0.000 1.000 158 I CB 2.266 39.455 38.000 -1.352 0.000 1.229 158 I HN 0.586 nan 8.210 nan 0.000 0.454 159 S N 1.426 117.043 115.700 -0.137 0.000 2.546 159 S HA 0.431 4.900 4.470 -0.000 0.000 0.272 159 S C -0.531 174.129 174.600 0.099 0.000 1.140 159 S CA -0.477 57.717 58.200 -0.010 0.000 0.920 159 S CB 0.732 63.870 63.200 -0.103 0.000 1.083 159 S HN 0.958 nan 8.310 nan 0.000 0.476 160 N N 1.106 119.838 118.700 0.053 0.000 2.747 160 N HA -0.169 4.571 4.740 -0.000 0.000 0.249 160 N C -1.145 174.428 175.510 0.104 0.000 1.107 160 N CA 0.875 53.933 53.050 0.014 0.000 0.707 160 N CB -1.583 36.586 38.487 -0.529 0.000 1.054 160 N HN 0.502 nan 8.380 nan 0.000 0.555 161 F N 1.544 121.447 119.950 -0.080 0.000 2.410 161 F HA 0.246 4.772 4.527 -0.000 0.000 0.349 161 F C 1.412 177.180 175.800 -0.055 0.000 1.117 161 F CA -1.112 56.832 58.000 -0.094 0.000 1.104 161 F CB 0.642 39.585 39.000 -0.095 0.000 1.122 161 F HN 0.093 nan 8.300 nan 0.000 0.483 162 N N 2.959 121.652 118.700 -0.012 0.000 2.347 162 N HA -0.041 4.699 4.740 -0.000 0.000 0.253 162 N C 1.269 176.730 175.510 -0.082 0.000 1.274 162 N CA -0.543 52.494 53.050 -0.021 0.000 0.941 162 N CB 0.342 38.774 38.487 -0.092 0.000 1.200 162 N HN 0.789 nan 8.380 nan 0.000 0.514 163 H N 0.157 119.036 119.070 -0.317 0.000 2.421 163 H HA -0.068 4.487 4.556 -0.000 0.000 0.298 163 H C 1.573 176.620 175.328 -0.468 0.000 1.087 163 H CA 1.208 56.918 56.048 -0.563 0.000 1.330 163 H CB -0.168 28.955 29.762 -1.065 0.000 1.388 163 H HN 0.566 nan 8.280 nan 0.000 0.526 164 L N 0.430 121.043 121.223 -1.017 0.000 2.156 164 L HA -0.117 4.223 4.340 -0.000 0.000 0.208 164 L C 2.911 179.583 176.870 -0.329 0.000 1.095 164 L CA 0.952 55.357 54.840 -0.725 0.000 0.770 164 L CB -0.250 41.441 42.059 -0.613 0.000 0.914 164 L HN 0.290 nan 8.230 nan 0.000 0.439 165 Q N -0.722 118.935 119.800 -0.239 0.000 2.123 165 Q HA -0.140 4.200 4.340 -0.000 0.000 0.199 165 Q C 2.305 178.335 176.000 0.051 0.000 0.966 165 Q CA 1.216 56.960 55.803 -0.099 0.000 0.845 165 Q CB -0.027 28.597 28.738 -0.189 0.000 0.907 165 Q HN 0.346 nan 8.270 nan 0.000 0.439 166 V N 1.215 121.166 119.914 0.061 0.000 2.427 166 V HA -0.210 3.910 4.120 -0.000 0.000 0.248 166 V C 2.133 178.237 176.094 0.017 0.000 1.051 166 V CA 1.512 63.848 62.300 0.061 0.000 1.048 166 V CB -0.473 31.455 31.823 0.175 0.000 0.666 166 V HN 0.308 nan 8.190 nan 0.000 0.456 167 E N -0.147 120.055 120.200 0.003 0.000 2.058 167 E HA -0.225 4.125 4.350 -0.000 0.000 0.194 167 E C 2.253 178.832 176.600 -0.035 0.000 0.997 167 E CA 1.554 57.961 56.400 0.012 0.000 0.801 167 E CB -0.241 29.415 29.700 -0.074 0.000 0.746 167 E HN 0.541 nan 8.360 nan 0.000 0.450 168 M N 0.083 119.644 119.600 -0.064 0.000 2.108 168 M HA -0.188 4.292 4.480 -0.000 0.000 0.261 168 M C 2.363 178.621 176.300 -0.071 0.000 1.066 168 M CA 1.319 56.586 55.300 -0.057 0.000 1.107 168 M CB -0.301 32.269 32.600 -0.050 0.000 1.356 168 M HN 0.099 nan 8.290 nan 0.000 0.406 169 I N 0.008 120.501 120.570 -0.129 0.000 2.286 169 I HA -0.279 3.891 4.170 -0.000 0.000 0.245 169 I C 2.145 178.141 176.117 -0.202 0.000 1.104 169 I CA 1.106 62.245 61.300 -0.269 0.000 1.397 169 I CB -0.333 37.312 38.000 -0.591 0.000 1.072 169 I HN 0.282 nan 8.210 nan 0.000 0.417 170 L N 0.538 121.678 121.223 -0.139 0.000 2.201 170 L HA -0.147 4.193 4.340 -0.000 0.000 0.212 170 L C 1.401 178.250 176.870 -0.036 0.000 1.105 170 L CA 0.982 55.776 54.840 -0.076 0.000 0.775 170 L CB -0.525 41.513 42.059 -0.034 0.000 0.913 170 L HN 0.343 nan 8.230 nan 0.000 0.440 171 N N 0.040 118.723 118.700 -0.029 0.000 2.230 171 N HA 0.013 4.752 4.740 -0.000 0.000 0.202 171 N C 0.345 175.849 175.510 -0.009 0.000 1.119 171 N CA 0.114 53.157 53.050 -0.012 0.000 0.851 171 N CB 0.343 38.826 38.487 -0.007 0.000 0.990 171 N HN 0.278 nan 8.380 nan 0.000 0.497 172 K N 3.061 123.453 120.400 -0.013 0.000 2.416 172 K HA 0.099 4.419 4.320 -0.000 0.000 0.283 172 K C -2.274 174.337 176.600 0.018 0.000 1.037 172 K CA -1.062 55.231 56.287 0.009 0.000 0.995 172 K CB 0.624 33.140 32.500 0.027 0.000 0.938 172 K HN -0.070 nan 8.250 nan 0.000 0.475 173 P HA 0.045 nan 4.420 nan 0.000 0.267 173 P C 0.264 177.575 177.300 0.018 0.000 1.209 173 P CA 0.460 63.568 63.100 0.014 0.000 0.763 173 P CB 0.727 32.434 31.700 0.012 0.000 0.816 174 G N 2.010 110.815 108.800 0.008 0.000 2.136 174 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.242 174 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.242 174 G C -0.067 174.836 174.900 0.005 0.000 0.989 174 G CA -0.098 45.002 45.100 0.001 0.000 0.682 174 G HN 0.620 nan 8.290 nan 0.000 0.522 175 L N 0.401 121.638 121.223 0.024 0.000 2.628 175 L HA 0.424 4.764 4.340 -0.000 0.000 0.274 175 L C 1.449 178.311 176.870 -0.013 0.000 1.209 175 L CA 1.666 56.540 54.840 0.056 0.000 0.930 175 L CB 0.560 42.654 42.059 0.058 0.000 1.183 175 L HN 0.277 nan 8.230 nan 0.000 0.492 176 K N 3.795 124.157 120.400 -0.064 0.000 2.214 176 K HA 0.125 4.445 4.320 -0.000 0.000 0.201 176 K C -0.557 175.752 176.600 -0.485 0.000 1.049 176 K CA 0.331 56.411 56.287 -0.346 0.000 0.978 176 K CB 0.258 32.442 32.500 -0.526 0.000 0.842 176 K HN 0.632 nan 8.250 nan 0.000 0.474 177 Y N 1.326 121.724 120.300 0.164 0.000 2.338 177 Y HA 0.322 4.871 4.550 -0.000 0.000 0.333 177 Y C -0.628 175.483 175.900 0.352 0.000 0.968 177 Y CA -1.185 57.026 58.100 0.185 0.000 1.123 177 Y CB 1.803 40.321 38.460 0.096 0.000 1.165 177 Y HN -0.264 nan 8.280 nan 0.000 0.452 178 K N 4.316 124.932 120.400 0.360 0.000 2.237 178 K HA 0.254 4.574 4.320 -0.000 0.000 0.270 178 K C -2.572 174.196 176.600 0.280 0.000 1.015 178 K CA -1.681 54.740 56.287 0.224 0.000 0.949 178 K CB 0.471 33.030 32.500 0.098 0.000 0.976 178 K HN 0.277 nan 8.250 nan 0.000 0.472 179 P HA -0.047 nan 4.420 nan 0.000 0.267 179 P C -0.580 176.765 177.300 0.074 0.000 1.209 179 P CA 0.251 63.390 63.100 0.064 0.000 0.763 179 P CB 1.067 32.580 31.700 -0.312 0.000 0.816 180 A N 3.503 126.396 122.820 0.122 0.000 1.975 180 A HA 0.147 4.466 4.320 -0.000 0.000 0.215 180 A C 0.682 178.290 177.584 0.040 0.000 1.170 180 A CA 1.283 53.366 52.037 0.077 0.000 0.656 180 A CB 0.051 19.109 19.000 0.096 0.000 0.821 180 A HN 0.422 nan 8.150 nan 0.000 0.449 181 V N -0.275 119.659 119.914 0.034 0.000 2.971 181 V HA 0.318 4.438 4.120 -0.000 0.000 0.309 181 V C -1.005 175.075 176.094 -0.023 0.000 1.130 181 V CA -0.919 61.389 62.300 0.015 0.000 0.964 181 V CB 2.006 33.858 31.823 0.049 0.000 1.029 181 V HN 0.493 nan 8.190 nan 0.000 0.427 182 N N 2.422 121.111 118.700 -0.018 0.000 2.531 182 N HA 0.338 5.078 4.740 -0.000 0.000 0.268 182 N C -0.863 174.658 175.510 0.019 0.000 1.023 182 N CA -0.429 52.604 53.050 -0.028 0.000 0.896 182 N CB 1.440 39.924 38.487 -0.005 0.000 1.233 182 N HN 0.801 nan 8.380 nan 0.000 0.512 183 Q N 5.518 125.341 119.800 0.038 0.000 2.322 183 Q HA 0.378 4.717 4.340 -0.000 0.000 0.256 183 Q C -0.667 175.423 176.000 0.148 0.000 0.960 183 Q CA -0.439 55.431 55.803 0.111 0.000 0.934 183 Q CB 0.607 29.429 28.738 0.141 0.000 1.200 183 Q HN 0.667 nan 8.270 nan 0.000 0.435 184 I N -0.416 120.171 120.570 0.029 0.000 3.042 184 I HA 0.559 4.729 4.170 -0.000 0.000 0.310 184 I C -0.673 174.960 176.117 -0.806 0.000 1.117 184 I CA -1.267 59.907 61.300 -0.210 0.000 1.003 184 I CB 2.027 39.964 38.000 -0.106 0.000 1.228 184 I HN 0.482 nan 8.210 nan 0.000 0.443 185 E N 2.063 121.554 120.200 -1.183 0.000 2.344 185 E HA 0.340 4.690 4.350 -0.000 0.000 0.270 185 E C -1.605 174.683 176.600 -0.521 0.000 1.021 185 E CA -0.271 55.450 56.400 -1.131 0.000 0.887 185 E CB 1.108 30.416 29.700 -0.653 0.000 0.997 185 E HN 0.725 nan 8.360 nan 0.000 0.429 186 C N 6.948 126.033 119.300 -0.357 0.000 2.871 186 C HA 0.516 4.976 4.460 -0.000 0.000 0.378 186 C C -1.438 173.500 174.990 -0.086 0.000 1.052 186 C CA -0.312 58.542 59.018 -0.273 0.000 1.250 186 C CB 0.479 28.114 27.740 -0.175 0.000 1.689 186 C HN 1.000 nan 8.230 nan 0.000 0.506 187 H N 2.270 121.421 119.070 0.135 0.000 2.887 187 H HA 0.336 4.892 4.556 -0.000 0.000 0.290 187 H C -2.824 172.676 175.328 0.288 0.000 1.429 187 H CA -1.058 55.121 56.048 0.217 0.000 1.137 187 H CB 0.431 30.284 29.762 0.151 0.000 1.824 187 H HN 0.104 nan 8.280 nan 0.000 0.520 188 P HA -0.132 nan 4.420 nan 0.000 0.220 188 P C 0.631 178.210 177.300 0.465 0.000 1.144 188 P CA 1.467 64.734 63.100 0.277 0.000 0.800 188 P CB -0.072 31.629 31.700 0.002 0.000 0.772 189 Y N -2.079 118.558 120.300 0.561 0.000 2.482 189 Y HA 0.335 4.885 4.550 -0.000 0.000 0.270 189 Y C 1.057 177.181 175.900 0.374 0.000 1.152 189 Y CA -0.475 57.914 58.100 0.481 0.000 1.292 189 Y CB -0.195 38.599 38.460 0.557 0.000 1.070 189 Y HN -0.122 nan 8.280 nan 0.000 0.528 190 L N 0.382 121.776 121.223 0.285 0.000 2.457 190 L HA 0.248 4.587 4.340 -0.000 0.000 0.259 190 L C 1.056 177.891 176.870 -0.058 0.000 1.377 190 L CA 0.034 54.882 54.840 0.014 0.000 0.887 190 L CB 0.135 42.064 42.059 -0.217 0.000 1.085 190 L HN 0.064 nan 8.230 nan 0.000 0.509 191 T N -2.010 112.585 114.554 0.069 0.000 2.962 191 T HA -0.095 4.255 4.350 -0.000 0.000 0.270 191 T C 0.756 175.448 174.700 -0.014 0.000 1.088 191 T CA 0.869 63.008 62.100 0.065 0.000 1.127 191 T CB -0.257 68.689 68.868 0.129 0.000 0.883 191 T HN 0.590 nan 8.240 nan 0.000 0.493 192 Q N 0.468 120.256 119.800 -0.020 0.000 2.457 192 Q HA -0.243 4.097 4.340 -0.000 0.000 0.283 192 Q C 0.726 176.710 176.000 -0.028 0.000 1.234 192 Q CA 1.042 56.830 55.803 -0.024 0.000 0.877 192 Q CB -1.800 26.909 28.738 -0.049 0.000 1.250 192 Q HN 0.781 nan 8.270 nan 0.000 0.481 193 E N 0.594 120.772 120.200 -0.037 0.000 2.118 193 E HA -0.182 4.168 4.350 -0.000 0.000 0.195 193 E C 1.644 178.194 176.600 -0.083 0.000 0.992 193 E CA 1.206 57.573 56.400 -0.056 0.000 0.804 193 E CB 0.039 29.709 29.700 -0.051 0.000 0.741 193 E HN 0.426 nan 8.360 nan 0.000 0.458 194 K N 0.385 120.698 120.400 -0.146 0.000 2.031 194 K HA -0.111 4.209 4.320 -0.000 0.000 0.205 194 K C 2.228 178.795 176.600 -0.055 0.000 1.049 194 K CA 0.629 56.738 56.287 -0.296 0.000 0.939 194 K CB -0.177 31.853 32.500 -0.784 0.000 0.717 194 K HN 0.024 nan 8.250 nan 0.000 0.438 195 L N 1.751 123.047 121.223 0.122 0.000 2.093 195 L HA -0.101 4.238 4.340 -0.000 0.000 0.208 195 L C 1.920 178.913 176.870 0.206 0.000 1.085 195 L CA 1.425 56.439 54.840 0.290 0.000 0.755 195 L CB -0.229 41.974 42.059 0.241 0.000 0.904 195 L HN 0.142 nan 8.230 nan 0.000 0.435 196 I N -1.155 119.466 120.570 0.086 0.000 2.252 196 I HA -0.292 3.878 4.170 -0.000 0.000 0.245 196 I C 2.401 178.539 176.117 0.034 0.000 1.102 196 I CA 0.951 62.273 61.300 0.036 0.000 1.385 196 I CB -0.193 37.791 38.000 -0.027 0.000 1.064 196 I HN 0.308 nan 8.210 nan 0.000 0.414 197 Q N -0.160 119.657 119.800 0.029 0.000 2.119 197 Q HA -0.231 4.109 4.340 -0.000 0.000 0.201 197 Q C 1.954 177.988 176.000 0.056 0.000 0.972 197 Q CA 1.675 57.487 55.803 0.014 0.000 0.847 197 Q CB -0.460 28.269 28.738 -0.015 0.000 0.903 197 Q HN 0.585 nan 8.270 nan 0.000 0.433 198 Y N -0.901 119.418 120.300 0.031 0.000 2.133 198 Y HA -0.268 4.282 4.550 -0.000 0.000 0.287 198 Y C 2.149 178.082 175.900 0.056 0.000 1.134 198 Y CA 1.638 59.784 58.100 0.077 0.000 1.133 198 Y CB -0.457 38.115 38.460 0.186 0.000 0.987 198 Y HN 0.126 nan 8.280 nan 0.000 0.502 199 C N 0.867 120.195 119.300 0.047 0.000 2.432 199 C HA -0.213 4.246 4.460 -0.000 0.000 0.277 199 C C 2.600 177.517 174.990 -0.121 0.000 1.249 199 C CA 1.547 60.529 59.018 -0.059 0.000 1.725 199 C CB -1.192 26.587 27.740 0.065 0.000 2.028 199 C HN 0.636 nan 8.230 nan 0.000 0.477 200 Q N 0.906 120.662 119.800 -0.073 0.000 2.226 200 Q HA -0.153 4.186 4.340 -0.000 0.000 0.204 200 Q C 2.335 178.277 176.000 -0.096 0.000 0.975 200 Q CA 1.860 57.619 55.803 -0.073 0.000 0.866 200 Q CB -0.248 28.457 28.738 -0.053 0.000 0.915 200 Q HN 0.879 nan 8.270 nan 0.000 0.440 201 S N 0.216 115.837 115.700 -0.131 0.000 2.428 201 S HA -0.006 4.464 4.470 -0.000 0.000 0.230 201 S C 1.559 176.062 174.600 -0.162 0.000 1.014 201 S CA 0.485 58.606 58.200 -0.131 0.000 0.957 201 S CB 0.146 63.271 63.200 -0.125 0.000 0.784 201 S HN 0.104 nan 8.310 nan 0.000 0.499 202 K N 0.990 121.249 120.400 -0.235 0.000 2.404 202 K HA 0.271 4.591 4.320 -0.000 0.000 0.194 202 K C 1.230 177.754 176.600 -0.126 0.000 1.023 202 K CA 0.563 56.722 56.287 -0.212 0.000 1.094 202 K CB -0.191 32.111 32.500 -0.329 0.000 0.841 202 K HN 0.592 nan 8.250 nan 0.000 0.523 203 G N 1.998 110.738 108.800 -0.101 0.000 2.147 203 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.244 203 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.244 203 G C 0.048 174.917 174.900 -0.052 0.000 1.005 203 G CA -0.095 44.967 45.100 -0.063 0.000 0.713 203 G HN 0.304 nan 8.290 nan 0.000 0.515 204 I N 0.949 121.479 120.570 -0.066 0.000 2.321 204 I HA 0.332 4.502 4.170 -0.000 0.000 0.291 204 I C 0.866 176.962 176.117 -0.035 0.000 0.998 204 I CA -1.068 60.205 61.300 -0.046 0.000 1.227 204 I CB 1.644 39.611 38.000 -0.055 0.000 1.368 204 I HN -0.127 nan 8.210 nan 0.000 0.466 205 V N 7.583 127.483 119.914 -0.023 0.000 2.637 205 V HA 0.099 4.219 4.120 -0.000 0.000 0.296 205 V C 0.316 176.402 176.094 -0.014 0.000 1.046 205 V CA -0.275 62.010 62.300 -0.025 0.000 1.066 205 V CB 1.444 33.250 31.823 -0.028 0.000 0.968 205 V HN 0.377 nan 8.190 nan 0.000 0.483 206 V N 4.374 124.277 119.914 -0.018 0.000 2.427 206 V HA 0.409 4.529 4.120 -0.000 0.000 0.286 206 V C 0.291 176.384 176.094 -0.002 0.000 1.034 206 V CA -0.305 61.989 62.300 -0.009 0.000 0.893 206 V CB 1.963 33.774 31.823 -0.020 0.000 0.982 206 V HN 0.965 nan 8.190 nan 0.000 0.452 207 T N 4.271 118.841 114.554 0.027 0.000 2.779 207 T HA 0.616 4.966 4.350 -0.000 0.000 0.280 207 T C 0.024 174.759 174.700 0.057 0.000 0.987 207 T CA -0.249 61.889 62.100 0.063 0.000 0.966 207 T CB 1.431 70.372 68.868 0.123 0.000 0.933 207 T HN 0.874 nan 8.240 nan 0.000 0.442 208 A N 3.930 126.775 122.820 0.041 0.000 2.269 208 A HA 0.640 4.960 4.320 -0.000 0.000 0.302 208 A C -0.463 177.202 177.584 0.135 0.000 1.266 208 A CA -0.612 51.434 52.037 0.016 0.000 0.894 208 A CB -0.247 18.743 19.000 -0.017 0.000 1.147 208 A HN 0.818 nan 8.150 nan 0.000 0.537 209 Y N 0.589 120.950 120.300 0.102 0.000 2.534 209 Y HA 0.608 5.158 4.550 -0.000 0.000 0.329 209 Y C 0.530 176.551 175.900 0.201 0.000 1.154 209 Y CA -1.476 56.713 58.100 0.148 0.000 1.192 209 Y CB 0.661 39.213 38.460 0.154 0.000 1.275 209 Y HN 0.755 nan 8.280 nan 0.000 0.491 210 S N 1.533 117.577 115.700 0.574 0.000 3.631 210 S HA -0.127 4.343 4.470 -0.000 0.000 0.366 210 S C -1.677 173.141 174.600 0.364 0.000 0.993 210 S CA 0.644 59.123 58.200 0.465 0.000 1.167 210 S CB -1.240 62.322 63.200 0.604 0.000 0.909 210 S HN 0.867 nan 8.310 nan 0.000 0.478 211 P HA -0.030 nan 4.420 nan 0.000 0.222 211 P C 0.933 178.336 177.300 0.172 0.000 1.147 211 P CA 0.842 64.082 63.100 0.233 0.000 0.790 211 P CB -0.010 31.792 31.700 0.170 0.000 0.780 212 L N -1.999 119.296 121.223 0.119 0.000 2.607 212 L HA 0.382 4.722 4.340 -0.000 0.000 0.228 212 L C 1.580 178.448 176.870 -0.004 0.000 1.123 212 L CA 0.528 55.395 54.840 0.046 0.000 0.890 212 L CB -0.644 41.441 42.059 0.043 0.000 1.103 212 L HN 0.066 nan 8.230 nan 0.000 0.468 213 G N -0.337 108.454 108.800 -0.015 0.000 2.175 213 G HA2 -0.333 3.626 3.960 -0.000 0.000 0.244 213 G HA3 -0.333 3.626 3.960 -0.000 0.000 0.244 213 G C 0.513 175.477 174.900 0.107 0.000 0.982 213 G CA 0.246 45.325 45.100 -0.035 0.000 0.641 213 G HN 0.312 nan 8.290 nan 0.000 0.527 214 S N 0.011 115.761 115.700 0.084 0.000 3.572 214 S HA -0.132 4.338 4.470 -0.000 0.000 0.394 214 S C -0.098 174.478 174.600 -0.041 0.000 0.923 214 S CA 1.188 59.404 58.200 0.026 0.000 1.291 214 S CB -0.418 62.839 63.200 0.096 0.000 0.914 214 S HN 0.720 nan 8.310 nan 0.000 0.545 215 P HA -0.044 nan 4.420 nan 0.000 0.228 215 P C 0.681 177.908 177.300 -0.122 0.000 1.151 215 P CA 1.296 64.369 63.100 -0.045 0.000 0.770 215 P CB -0.122 31.559 31.700 -0.031 0.000 0.786 216 D N -0.473 119.802 120.400 -0.208 0.000 2.368 216 D HA -0.026 4.613 4.640 -0.000 0.000 0.218 216 D C 0.615 176.645 176.300 -0.450 0.000 1.112 216 D CA -0.340 53.489 54.000 -0.284 0.000 0.834 216 D CB -0.543 40.091 40.800 -0.277 0.000 0.953 216 D HN 0.231 nan 8.370 nan 0.000 0.505 217 R N 1.281 121.456 120.500 -0.542 0.000 2.585 217 R HA 0.123 4.463 4.340 -0.000 0.000 0.275 217 R C -1.582 174.314 176.300 -0.673 0.000 1.018 217 R CA -0.788 54.787 56.100 -0.876 0.000 1.072 217 R CB -0.315 29.321 30.300 -1.108 0.000 0.953 217 R HN -0.119 nan 8.270 nan 0.000 0.419 218 P HA -0.137 nan 4.420 nan 0.000 0.225 218 P C 0.159 177.461 177.300 0.002 0.000 1.148 218 P CA 1.081 64.072 63.100 -0.183 0.000 0.779 218 P CB -0.072 31.621 31.700 -0.012 0.000 0.780 219 W N -0.705 120.637 121.300 0.071 0.000 3.330 219 W HA 0.668 5.328 4.660 -0.000 0.000 0.348 219 W C 0.129 176.701 176.519 0.089 0.000 1.205 219 W CA -0.866 56.525 57.345 0.077 0.000 1.841 219 W CB -1.120 28.393 29.460 0.089 0.000 1.084 219 W HN -0.125 nan 8.180 nan 0.000 0.665 220 A N 2.224 125.066 122.820 0.038 0.000 2.498 220 A HA 0.392 4.712 4.320 -0.000 0.000 0.239 220 A C 0.195 177.854 177.584 0.126 0.000 1.068 220 A CA 0.046 52.133 52.037 0.084 0.000 0.766 220 A CB 0.255 19.249 19.000 -0.011 0.000 1.003 220 A HN 0.391 nan 8.150 nan 0.000 0.497 221 K N 2.565 123.058 120.400 0.154 0.000 2.375 221 K HA 0.409 4.729 4.320 -0.000 0.000 0.249 221 K C -2.020 174.632 176.600 0.087 0.000 0.942 221 K CA -1.837 54.523 56.287 0.121 0.000 0.806 221 K CB 2.175 34.762 32.500 0.145 0.000 1.227 221 K HN 0.430 nan 8.250 nan 0.000 0.430 222 P HA -0.200 nan 4.420 nan 0.000 0.225 222 P C 0.387 177.701 177.300 0.022 0.000 1.148 222 P CA 1.278 64.397 63.100 0.031 0.000 0.779 222 P CB 0.383 32.096 31.700 0.022 0.000 0.780 223 E N -0.811 119.408 120.200 0.033 0.000 2.474 223 E HA 0.045 4.395 4.350 -0.000 0.000 0.195 223 E C -0.155 176.443 176.600 -0.003 0.000 1.039 223 E CA -0.033 56.374 56.400 0.011 0.000 0.881 223 E CB -0.379 29.330 29.700 0.016 0.000 0.970 223 E HN 0.148 nan 8.360 nan 0.000 0.486 224 D N 4.162 124.583 120.400 0.034 0.000 2.382 224 D HA 0.179 4.819 4.640 -0.000 0.000 0.245 224 D C -1.856 174.363 176.300 -0.135 0.000 1.120 224 D CA -1.285 52.724 54.000 0.016 0.000 0.890 224 D CB 1.002 41.943 40.800 0.234 0.000 1.201 224 D HN 0.109 nan 8.370 nan 0.000 0.433 225 P HA 0.027 nan 4.420 nan 0.000 0.269 225 P C -0.646 176.524 177.300 -0.216 0.000 1.209 225 P CA -0.306 62.569 63.100 -0.375 0.000 0.776 225 P CB 0.804 32.084 31.700 -0.699 0.000 0.876 226 S N 1.935 117.600 115.700 -0.058 0.000 2.530 226 S HA 0.283 4.753 4.470 -0.000 0.000 0.322 226 S C 1.194 175.781 174.600 -0.021 0.000 1.085 226 S CA -0.787 57.401 58.200 -0.020 0.000 1.096 226 S CB 0.156 63.342 63.200 -0.024 0.000 0.988 226 S HN 0.344 nan 8.310 nan 0.000 0.466 227 L N 4.695 125.852 121.223 -0.110 0.000 2.027 227 L HA -0.041 4.299 4.340 -0.000 0.000 0.206 227 L C 2.053 178.847 176.870 -0.128 0.000 1.074 227 L CA 1.263 55.953 54.840 -0.251 0.000 0.745 227 L CB -0.320 41.532 42.059 -0.344 0.000 0.898 227 L HN 0.686 nan 8.230 nan 0.000 0.433 228 L N -0.612 120.565 121.223 -0.076 0.000 2.191 228 L HA -0.160 4.180 4.340 -0.000 0.000 0.212 228 L C 1.882 178.728 176.870 -0.040 0.000 1.103 228 L CA 0.848 55.660 54.840 -0.047 0.000 0.769 228 L CB -0.289 41.752 42.059 -0.030 0.000 0.908 228 L HN 0.302 nan 8.230 nan 0.000 0.438 229 E N -1.006 119.169 120.200 -0.041 0.000 2.501 229 E HA 0.041 4.390 4.350 -0.000 0.000 0.201 229 E C -0.038 176.537 176.600 -0.042 0.000 1.016 229 E CA -0.025 56.353 56.400 -0.036 0.000 0.920 229 E CB 0.074 29.756 29.700 -0.031 0.000 1.023 229 E HN 0.243 nan 8.360 nan 0.000 0.474 230 D N 2.895 123.265 120.400 -0.050 0.000 2.382 230 D HA -0.003 4.637 4.640 -0.000 0.000 0.259 230 D C -1.303 174.956 176.300 -0.068 0.000 1.224 230 D CA -1.713 52.250 54.000 -0.062 0.000 0.894 230 D CB 1.528 42.283 40.800 -0.075 0.000 1.127 230 D HN -0.078 nan 8.370 nan 0.000 0.487 231 P HA -0.152 nan 4.420 nan 0.000 0.218 231 P C 1.073 178.345 177.300 -0.046 0.000 1.148 231 P CA 0.939 64.008 63.100 -0.051 0.000 0.822 231 P CB 0.389 32.059 31.700 -0.050 0.000 0.784 232 R N -0.497 119.952 120.500 -0.085 0.000 2.115 232 R HA 0.054 4.393 4.340 -0.000 0.000 0.230 232 R C 2.540 178.860 176.300 0.034 0.000 1.111 232 R CA 1.022 57.093 56.100 -0.050 0.000 0.976 232 R CB -0.583 29.587 30.300 -0.217 0.000 0.870 232 R HN 0.269 nan 8.270 nan 0.000 0.445 233 I N 0.528 121.096 120.570 -0.003 0.000 2.716 233 I HA -0.139 4.031 4.170 -0.000 0.000 0.259 233 I C 1.889 178.019 176.117 0.021 0.000 1.172 233 I CA 0.908 62.230 61.300 0.036 0.000 1.478 233 I CB -0.086 37.908 38.000 -0.010 0.000 1.104 233 I HN 0.062 nan 8.210 nan 0.000 0.439 234 K N 1.273 121.672 120.400 -0.001 0.000 2.097 234 K HA -0.098 4.222 4.320 -0.000 0.000 0.205 234 K C 2.296 178.902 176.600 0.011 0.000 1.050 234 K CA 1.417 57.703 56.287 -0.001 0.000 0.938 234 K CB -0.167 32.324 32.500 -0.014 0.000 0.718 234 K HN 0.284 nan 8.250 nan 0.000 0.442 235 A N 1.397 124.227 122.820 0.017 0.000 1.898 235 A HA -0.135 4.185 4.320 -0.000 0.000 0.216 235 A C 2.089 179.696 177.584 0.037 0.000 1.181 235 A CA 1.240 53.290 52.037 0.020 0.000 0.620 235 A CB -0.519 18.495 19.000 0.023 0.000 0.819 235 A HN 0.162 nan 8.150 nan 0.000 0.442 236 I N -0.276 120.336 120.570 0.070 0.000 2.252 236 I HA -0.257 3.913 4.170 -0.000 0.000 0.245 236 I C 2.960 179.181 176.117 0.173 0.000 1.102 236 I CA 0.972 62.346 61.300 0.122 0.000 1.385 236 I CB -0.323 37.757 38.000 0.135 0.000 1.064 236 I HN 0.355 nan 8.210 nan 0.000 0.414 237 A N 0.831 123.715 122.820 0.108 0.000 1.877 237 A HA -0.172 4.147 4.320 -0.000 0.000 0.216 237 A C 2.551 180.161 177.584 0.044 0.000 1.186 237 A CA 1.885 53.969 52.037 0.078 0.000 0.620 237 A CB -0.918 18.098 19.000 0.025 0.000 0.822 237 A HN 0.419 nan 8.150 nan 0.000 0.443 238 A N -0.605 122.225 122.820 0.017 0.000 1.972 238 A HA -0.166 4.154 4.320 -0.000 0.000 0.219 238 A C 2.125 179.691 177.584 -0.029 0.000 1.169 238 A CA 1.864 53.895 52.037 -0.010 0.000 0.635 238 A CB -0.410 18.583 19.000 -0.012 0.000 0.810 238 A HN 0.445 nan 8.150 nan 0.000 0.446 239 K N -1.111 119.263 120.400 -0.043 0.000 2.283 239 K HA -0.133 4.187 4.320 -0.000 0.000 0.202 239 K C 0.861 177.306 176.600 -0.258 0.000 1.048 239 K CA 1.067 57.268 56.287 -0.144 0.000 0.948 239 K CB -0.179 32.214 32.500 -0.177 0.000 0.742 239 K HN 0.677 nan 8.250 nan 0.000 0.458 240 H N -0.025 119.029 119.070 -0.027 0.000 2.652 240 H HA 0.142 4.698 4.556 -0.000 0.000 0.274 240 H C -0.097 175.147 175.328 -0.139 0.000 1.021 240 H CA -0.023 55.991 56.048 -0.057 0.000 1.187 240 H CB 0.588 30.320 29.762 -0.050 0.000 1.505 240 H HN 0.210 nan 8.280 nan 0.000 0.530 241 N N 1.444 120.126 118.700 -0.030 0.000 2.754 241 N HA -0.146 4.593 4.740 -0.000 0.000 0.248 241 N C -0.400 175.036 175.510 -0.124 0.000 1.093 241 N CA 0.756 53.767 53.050 -0.064 0.000 0.699 241 N CB -0.491 37.965 38.487 -0.052 0.000 1.016 241 N HN 0.330 nan 8.380 nan 0.000 0.552 242 K N 0.009 120.318 120.400 -0.152 0.000 2.395 242 K HA 0.514 4.833 4.320 -0.000 0.000 0.245 242 K C 0.796 177.328 176.600 -0.114 0.000 1.017 242 K CA -0.373 55.777 56.287 -0.228 0.000 0.852 242 K CB 1.174 33.370 32.500 -0.506 0.000 1.311 242 K HN 0.185 nan 8.250 nan 0.000 0.452 243 T N -2.376 112.123 114.554 -0.092 0.000 2.874 243 T HA 0.159 4.509 4.350 -0.000 0.000 0.281 243 T C 1.183 175.871 174.700 -0.021 0.000 0.994 243 T CA -0.251 61.825 62.100 -0.040 0.000 1.015 243 T CB 0.693 69.548 68.868 -0.022 0.000 1.028 243 T HN 0.415 nan 8.240 nan 0.000 0.523 244 T N 1.183 115.732 114.554 -0.008 0.000 2.833 244 T HA -0.010 4.339 4.350 -0.000 0.000 0.269 244 T C 2.346 177.054 174.700 0.014 0.000 1.054 244 T CA 1.278 63.379 62.100 0.002 0.000 1.135 244 T CB -0.755 68.108 68.868 -0.010 0.000 0.869 244 T HN 0.795 nan 8.240 nan 0.000 0.466 245 A N 1.363 124.192 122.820 0.015 0.000 1.898 245 A HA -0.147 4.173 4.320 -0.000 0.000 0.216 245 A C 2.274 179.889 177.584 0.051 0.000 1.181 245 A CA 1.408 53.465 52.037 0.032 0.000 0.620 245 A CB -0.604 18.415 19.000 0.032 0.000 0.819 245 A HN 0.513 nan 8.150 nan 0.000 0.442 246 Q N -0.604 119.223 119.800 0.045 0.000 2.124 246 Q HA -0.102 4.238 4.340 -0.000 0.000 0.202 246 Q C 2.090 178.196 176.000 0.176 0.000 0.977 246 Q CA 1.539 57.390 55.803 0.079 0.000 0.850 246 Q CB -0.272 28.467 28.738 0.002 0.000 0.901 246 Q HN 0.500 nan 8.270 nan 0.000 0.429 247 V N 0.824 120.822 119.914 0.139 0.000 2.358 247 V HA -0.224 3.895 4.120 -0.000 0.000 0.246 247 V C 2.050 178.221 176.094 0.128 0.000 1.047 247 V CA 1.400 63.802 62.300 0.170 0.000 1.035 247 V CB -0.356 31.527 31.823 0.100 0.000 0.658 247 V HN 0.367 nan 8.190 nan 0.000 0.452 248 L N -0.813 120.466 121.223 0.094 0.000 2.275 248 L HA -0.109 4.231 4.340 -0.000 0.000 0.215 248 L C 2.165 179.126 176.870 0.152 0.000 1.119 248 L CA 1.354 56.266 54.840 0.121 0.000 0.790 248 L CB -0.360 41.742 42.059 0.073 0.000 0.919 248 L HN 0.311 nan 8.230 nan 0.000 0.443 249 I N -0.942 119.686 120.570 0.097 0.000 2.585 249 I HA -0.142 4.028 4.170 -0.000 0.000 0.254 249 I C 2.642 178.747 176.117 -0.021 0.000 1.129 249 I CA 0.369 61.694 61.300 0.041 0.000 1.455 249 I CB -0.053 37.954 38.000 0.011 0.000 1.111 249 I HN 0.109 nan 8.210 nan 0.000 0.433 250 R N 1.220 121.708 120.500 -0.020 0.000 2.115 250 R HA -0.154 4.185 4.340 -0.000 0.000 0.230 250 R C 2.129 178.389 176.300 -0.067 0.000 1.111 250 R CA 1.351 57.359 56.100 -0.153 0.000 0.976 250 R CB -0.848 29.278 30.300 -0.289 0.000 0.870 250 R HN 0.318 nan 8.270 nan 0.000 0.445 251 F N 2.133 122.018 119.950 -0.109 0.000 2.043 251 F HA -0.159 4.368 4.527 -0.000 0.000 0.297 251 F C -0.749 175.003 175.800 -0.079 0.000 1.121 251 F CA 1.542 59.493 58.000 -0.081 0.000 1.199 251 F CB -0.530 38.452 39.000 -0.029 0.000 0.968 251 F HN 0.118 nan 8.300 nan 0.000 0.478 252 P HA -0.183 nan 4.420 nan 0.000 0.219 252 P C 1.693 178.851 177.300 -0.237 0.000 1.150 252 P CA 1.850 64.743 63.100 -0.345 0.000 0.814 252 P CB -0.332 31.263 31.700 -0.174 0.000 0.787 253 M N -0.484 119.008 119.600 -0.180 0.000 2.149 253 M HA -0.172 4.308 4.480 -0.000 0.000 0.261 253 M C 2.218 178.419 176.300 -0.165 0.000 1.064 253 M CA 1.832 57.032 55.300 -0.166 0.000 1.102 253 M CB -0.879 31.596 32.600 -0.208 0.000 1.369 253 M HN -0.005 nan 8.290 nan 0.000 0.408 254 Q N -0.239 119.452 119.800 -0.181 0.000 2.472 254 Q HA -0.016 4.324 4.340 -0.000 0.000 0.208 254 Q C 1.205 177.113 176.000 -0.152 0.000 0.958 254 Q CA 0.499 56.210 55.803 -0.153 0.000 0.932 254 Q CB 0.155 28.813 28.738 -0.134 0.000 1.007 254 Q HN 0.504 nan 8.270 nan 0.000 0.508 255 R N 0.380 120.760 120.500 -0.201 0.000 2.393 255 R HA 0.116 4.456 4.340 -0.000 0.000 0.244 255 R C -0.210 176.004 176.300 -0.145 0.000 0.920 255 R CA -0.124 55.858 56.100 -0.196 0.000 1.076 255 R CB 0.425 30.545 30.300 -0.300 0.000 1.119 255 R HN 0.150 nan 8.270 nan 0.000 0.524 256 N N 0.937 119.562 118.700 -0.125 0.000 2.780 256 N HA -0.159 4.581 4.740 -0.000 0.000 0.248 256 N C -0.928 174.529 175.510 -0.089 0.000 1.102 256 N CA 0.930 53.924 53.050 -0.094 0.000 0.697 256 N CB -1.290 37.151 38.487 -0.077 0.000 1.028 256 N HN 0.260 nan 8.380 nan 0.000 0.554 257 L N -0.206 120.955 121.223 -0.103 0.000 2.334 257 L HA 0.593 4.932 4.340 -0.000 0.000 0.273 257 L C 0.779 177.616 176.870 -0.056 0.000 1.013 257 L CA -1.114 53.677 54.840 -0.083 0.000 0.816 257 L CB 1.795 43.788 42.059 -0.109 0.000 1.278 257 L HN -0.257 nan 8.230 nan 0.000 0.431 258 V N 2.463 122.365 119.914 -0.020 0.000 2.546 258 V HA 0.294 4.414 4.120 -0.000 0.000 0.284 258 V C -0.020 176.099 176.094 0.040 0.000 1.050 258 V CA -0.366 61.947 62.300 0.022 0.000 0.981 258 V CB 1.990 33.847 31.823 0.056 0.000 0.990 258 V HN 0.473 nan 8.190 nan 0.000 0.474 259 V N 6.999 126.938 119.914 0.042 0.000 2.604 259 V HA 0.622 4.742 4.120 -0.000 0.000 0.305 259 V C -0.276 175.857 176.094 0.066 0.000 1.043 259 V CA -0.586 61.744 62.300 0.050 0.000 0.888 259 V CB 1.860 33.691 31.823 0.013 0.000 0.995 259 V HN 0.789 nan 8.190 nan 0.000 0.429 260 I N 5.017 125.644 120.570 0.095 0.000 2.833 260 I HA 0.553 4.723 4.170 -0.000 0.000 0.286 260 I C -2.606 173.587 176.117 0.127 0.000 1.287 260 I CA -1.837 59.512 61.300 0.081 0.000 1.046 260 I CB 1.319 39.350 38.000 0.052 0.000 1.612 260 I HN 0.374 nan 8.210 nan 0.000 0.585 261 P HA 0.065 nan 4.420 nan 0.000 0.271 261 P C -0.671 176.694 177.300 0.108 0.000 1.216 261 P CA -0.029 63.150 63.100 0.131 0.000 0.771 261 P CB 1.398 33.177 31.700 0.133 0.000 0.864 262 K N 2.043 122.488 120.400 0.074 0.000 2.130 262 K HA 0.498 4.818 4.320 -0.000 0.000 0.268 262 K C -0.883 175.713 176.600 -0.007 0.000 0.983 262 K CA -0.378 55.923 56.287 0.023 0.000 0.893 262 K CB 0.874 33.373 32.500 -0.001 0.000 1.066 262 K HN 0.513 nan 8.250 nan 0.000 0.450 263 S N 2.050 117.729 115.700 -0.034 0.000 2.556 263 S HA 0.274 4.744 4.470 -0.000 0.000 0.280 263 S C -0.450 174.112 174.600 -0.063 0.000 1.141 263 S CA -0.382 57.792 58.200 -0.043 0.000 0.883 263 S CB 0.853 64.045 63.200 -0.013 0.000 1.103 263 S HN 0.430 nan 8.310 nan 0.000 0.453 264 V N 0.787 120.665 119.914 -0.059 0.000 3.380 264 V HA 0.472 4.592 4.120 -0.000 0.000 0.307 264 V C 0.264 176.331 176.094 -0.046 0.000 1.434 264 V CA 0.053 62.319 62.300 -0.058 0.000 1.075 264 V CB 0.206 31.994 31.823 -0.057 0.000 0.954 264 V HN 0.698 nan 8.190 nan 0.000 0.444 265 T N 3.271 117.803 114.554 -0.038 0.000 2.733 265 T HA 0.396 4.746 4.350 -0.000 0.000 0.294 265 T C -1.765 172.925 174.700 -0.017 0.000 0.956 265 T CA -0.797 61.288 62.100 -0.025 0.000 0.987 265 T CB 1.696 70.552 68.868 -0.018 0.000 0.920 265 T HN 0.143 nan 8.240 nan 0.000 0.470 266 P HA -0.220 nan 4.420 nan 0.000 0.216 266 P C 1.755 179.064 177.300 0.014 0.000 1.157 266 P CA 1.050 64.145 63.100 -0.008 0.000 0.880 266 P CB 0.215 31.910 31.700 -0.009 0.000 0.791 267 E N 0.051 120.260 120.200 0.016 0.000 2.150 267 E HA -0.175 4.174 4.350 -0.000 0.000 0.193 267 E C 1.950 178.578 176.600 0.047 0.000 0.985 267 E CA 1.127 57.545 56.400 0.030 0.000 0.814 267 E CB -0.717 28.995 29.700 0.020 0.000 0.752 267 E HN 0.295 nan 8.360 nan 0.000 0.466 268 R N 0.370 120.893 120.500 0.039 0.000 2.093 268 R HA 0.135 4.475 4.340 -0.000 0.000 0.224 268 R C 2.632 178.990 176.300 0.097 0.000 1.101 268 R CA 0.932 57.065 56.100 0.054 0.000 0.979 268 R CB -0.238 30.080 30.300 0.030 0.000 0.877 268 R HN 0.176 nan 8.270 nan 0.000 0.441 269 I N 0.673 121.290 120.570 0.078 0.000 2.286 269 I HA -0.269 3.900 4.170 -0.000 0.000 0.248 269 I C 2.520 178.801 176.117 0.274 0.000 1.115 269 I CA 1.238 62.605 61.300 0.112 0.000 1.392 269 I CB -0.303 37.674 38.000 -0.039 0.000 1.065 269 I HN 0.202 nan 8.210 nan 0.000 0.418 270 A N 0.231 123.162 122.820 0.185 0.000 1.873 270 A HA -0.246 4.074 4.320 -0.000 0.000 0.215 270 A C 2.320 180.047 177.584 0.239 0.000 1.186 270 A CA 1.731 53.892 52.037 0.205 0.000 0.616 270 A CB -0.621 18.448 19.000 0.114 0.000 0.823 270 A HN 0.481 nan 8.150 nan 0.000 0.442 271 E N 0.106 120.406 120.200 0.168 0.000 2.085 271 E HA -0.247 4.102 4.350 -0.000 0.000 0.194 271 E C 1.370 178.064 176.600 0.156 0.000 0.994 271 E CA 1.473 57.953 56.400 0.134 0.000 0.801 271 E CB -0.197 29.552 29.700 0.083 0.000 0.743 271 E HN 0.524 nan 8.360 nan 0.000 0.453 272 N N -0.215 118.603 118.700 0.198 0.000 2.453 272 N HA -0.129 4.611 4.740 -0.000 0.000 0.183 272 N C 1.194 176.812 175.510 0.181 0.000 1.041 272 N CA 0.624 53.790 53.050 0.193 0.000 0.900 272 N CB -0.279 38.361 38.487 0.255 0.000 0.961 272 N HN 0.251 nan 8.380 nan 0.000 0.443 273 F N 1.279 121.290 119.950 0.101 0.000 2.473 273 F HA 0.155 4.681 4.527 -0.000 0.000 0.294 273 F C 0.711 176.576 175.800 0.107 0.000 1.103 273 F CA 0.412 58.430 58.000 0.031 0.000 1.442 273 F CB 0.252 39.291 39.000 0.065 0.000 1.097 273 F HN -0.218 nan 8.300 nan 0.000 0.547 274 K N 1.413 121.907 120.400 0.157 0.000 2.715 274 K HA 0.132 4.452 4.320 -0.000 0.000 0.248 274 K C 0.434 177.064 176.600 0.050 0.000 1.276 274 K CA 0.187 56.541 56.287 0.113 0.000 1.209 274 K CB -0.054 32.529 32.500 0.138 0.000 1.509 274 K HN 0.238 nan 8.250 nan 0.000 0.261 275 V N -2.885 116.952 119.914 -0.128 0.000 3.346 275 V HA 0.181 4.301 4.120 -0.000 0.000 0.309 275 V C 0.665 176.528 176.094 -0.386 0.000 1.457 275 V CA -0.124 62.088 62.300 -0.146 0.000 1.069 275 V CB -0.606 31.007 31.823 -0.350 0.000 0.944 275 V HN 0.287 nan 8.190 nan 0.000 0.449 276 F N 2.229 122.126 119.950 -0.089 0.000 2.721 276 F HA 0.272 4.799 4.527 -0.000 0.000 0.301 276 F C 1.646 177.424 175.800 -0.037 0.000 1.096 276 F CA 0.410 58.335 58.000 -0.125 0.000 1.308 276 F CB 0.263 39.150 39.000 -0.187 0.000 1.086 276 F HN 0.357 nan 8.300 nan 0.000 0.587 277 D N 0.095 120.630 120.400 0.225 0.000 2.342 277 D HA 0.069 4.708 4.640 -0.000 0.000 0.221 277 D C 0.012 176.479 176.300 0.277 0.000 1.101 277 D CA 0.067 54.192 54.000 0.208 0.000 0.837 277 D CB -0.679 40.226 40.800 0.175 0.000 0.938 277 D HN 0.237 nan 8.370 nan 0.000 0.508 278 F N -1.547 118.391 119.950 -0.019 0.000 2.711 278 F HA 0.729 5.256 4.527 -0.000 0.000 0.313 278 F C -1.423 174.333 175.800 -0.073 0.000 1.141 278 F CA -1.370 56.611 58.000 -0.031 0.000 0.941 278 F CB 1.194 40.171 39.000 -0.038 0.000 1.349 278 F HN -0.255 nan 8.300 nan 0.000 0.464 279 E N 1.616 121.687 120.200 -0.216 0.000 2.293 279 E HA 0.547 4.897 4.350 -0.000 0.000 0.270 279 E C -1.606 174.844 176.600 -0.251 0.000 0.879 279 E CA -0.956 55.248 56.400 -0.327 0.000 0.756 279 E CB 2.946 32.575 29.700 -0.118 0.000 1.208 279 E HN 0.657 nan 8.360 nan 0.000 0.428 280 L N 2.382 123.433 121.223 -0.288 0.000 2.312 280 L HA 0.268 4.608 4.340 -0.000 0.000 0.281 280 L C 0.648 177.518 176.870 0.000 0.000 1.070 280 L CA -0.423 54.333 54.840 -0.140 0.000 0.805 280 L CB 1.222 43.219 42.059 -0.103 0.000 1.174 280 L HN 0.583 nan 8.230 nan 0.000 0.434 281 S N 0.616 116.378 115.700 0.103 0.000 2.596 281 S HA 0.029 4.499 4.470 -0.000 0.000 0.260 281 S C 1.261 175.887 174.600 0.043 0.000 1.336 281 S CA -0.166 58.079 58.200 0.074 0.000 0.993 281 S CB 1.225 64.482 63.200 0.094 0.000 0.923 281 S HN 0.737 nan 8.310 nan 0.000 0.567 282 S N 0.019 115.734 115.700 0.026 0.000 2.419 282 S HA -0.223 4.247 4.470 -0.000 0.000 0.233 282 S C 1.824 176.435 174.600 0.018 0.000 1.016 282 S CA 1.116 59.326 58.200 0.017 0.000 0.974 282 S CB -0.740 62.465 63.200 0.007 0.000 0.786 282 S HN 0.842 nan 8.310 nan 0.000 0.492 283 Q N 1.146 120.959 119.800 0.022 0.000 2.079 283 Q HA -0.158 4.182 4.340 -0.000 0.000 0.200 283 Q C 1.302 177.306 176.000 0.006 0.000 0.974 283 Q CA 1.658 57.468 55.803 0.012 0.000 0.840 283 Q CB -0.190 28.559 28.738 0.018 0.000 0.898 283 Q HN 0.495 nan 8.270 nan 0.000 0.430 284 D N 0.020 120.441 120.400 0.035 0.000 2.117 284 D HA -0.167 4.473 4.640 -0.000 0.000 0.197 284 D C 1.955 178.244 176.300 -0.018 0.000 0.987 284 D CA 1.116 55.135 54.000 0.031 0.000 0.829 284 D CB -0.056 40.809 40.800 0.108 0.000 0.961 284 D HN 0.318 nan 8.370 nan 0.000 0.460 285 M N 0.439 120.058 119.600 0.033 0.000 2.086 285 M HA -0.102 4.377 4.480 -0.000 0.000 0.261 285 M C 2.255 178.591 176.300 0.059 0.000 1.067 285 M CA 1.238 56.601 55.300 0.104 0.000 1.116 285 M CB -1.399 31.265 32.600 0.106 0.000 1.348 285 M HN -0.052 nan 8.290 nan 0.000 0.407 286 T N 0.460 115.017 114.554 0.004 0.000 2.833 286 T HA -0.096 4.253 4.350 -0.000 0.000 0.269 286 T C 1.820 176.453 174.700 -0.113 0.000 1.054 286 T CA 1.801 63.884 62.100 -0.027 0.000 1.135 286 T CB -0.271 68.584 68.868 -0.021 0.000 0.869 286 T HN 0.419 nan 8.240 nan 0.000 0.466 287 T N 2.285 116.738 114.554 -0.167 0.000 2.737 287 T HA 0.093 4.442 4.350 -0.000 0.000 0.265 287 T C 1.975 176.236 174.700 -0.731 0.000 1.038 287 T CA 0.770 62.675 62.100 -0.326 0.000 1.144 287 T CB -0.387 68.357 68.868 -0.206 0.000 0.866 287 T HN 0.246 nan 8.240 nan 0.000 0.434 288 L N 0.444 121.312 121.223 -0.591 0.000 2.131 288 L HA -0.013 4.327 4.340 -0.000 0.000 0.210 288 L C 2.363 178.943 176.870 -0.483 0.000 1.092 288 L CA 0.964 55.349 54.840 -0.759 0.000 0.759 288 L CB -0.528 40.967 42.059 -0.940 0.000 0.903 288 L HN 0.246 nan 8.230 nan 0.000 0.435 289 L N -0.623 120.499 121.223 -0.168 0.000 2.201 289 L HA -0.150 4.190 4.340 -0.000 0.000 0.212 289 L C 2.673 179.536 176.870 -0.012 0.000 1.105 289 L CA 1.257 56.130 54.840 0.055 0.000 0.775 289 L CB -0.446 41.672 42.059 0.098 0.000 0.913 289 L HN 0.369 nan 8.230 nan 0.000 0.440 290 S N -1.562 114.050 115.700 -0.147 0.000 2.555 290 S HA -0.114 4.356 4.470 -0.000 0.000 0.230 290 S C 1.500 176.164 174.600 0.107 0.000 0.978 290 S CA 0.301 58.470 58.200 -0.051 0.000 0.934 290 S CB -0.401 62.749 63.200 -0.083 0.000 0.766 290 S HN 0.352 nan 8.310 nan 0.000 0.533 291 Y N 2.161 122.515 120.300 0.089 0.000 2.529 291 Y HA 0.363 4.913 4.550 -0.000 0.000 0.290 291 Y C 0.929 176.958 175.900 0.216 0.000 1.177 291 Y CA -1.696 56.490 58.100 0.144 0.000 1.305 291 Y CB -1.573 36.994 38.460 0.179 0.000 1.047 291 Y HN 0.349 nan 8.280 nan 0.000 0.522 292 N N 1.539 120.423 118.700 0.307 0.000 2.412 292 N HA -0.047 4.693 4.740 -0.000 0.000 0.258 292 N C 0.767 176.397 175.510 0.201 0.000 1.236 292 N CA 0.491 53.701 53.050 0.267 0.000 0.882 292 N CB 0.467 39.059 38.487 0.175 0.000 1.066 292 N HN 0.210 nan 8.380 nan 0.000 0.465 293 R N 1.828 122.456 120.500 0.213 0.000 2.521 293 R HA 0.226 4.566 4.340 -0.000 0.000 0.289 293 R C -0.413 175.996 176.300 0.181 0.000 0.936 293 R CA -0.437 55.739 56.100 0.127 0.000 1.089 293 R CB 0.086 30.386 30.300 -0.001 0.000 1.348 293 R HN 0.600 nan 8.270 nan 0.000 0.536 294 N N 0.465 119.296 118.700 0.218 0.000 2.758 294 N HA -0.202 4.538 4.740 -0.000 0.000 0.248 294 N C -1.220 174.442 175.510 0.252 0.000 1.076 294 N CA 0.984 54.144 53.050 0.184 0.000 0.696 294 N CB -1.235 37.328 38.487 0.127 0.000 0.979 294 N HN 0.344 nan 8.380 nan 0.000 0.550 295 W N 2.145 123.533 121.300 0.146 0.000 2.316 295 W HA 0.351 5.011 4.660 -0.000 0.000 0.308 295 W C 0.142 176.804 176.519 0.239 0.000 1.106 295 W CA -0.643 56.811 57.345 0.181 0.000 1.262 295 W CB 0.612 30.192 29.460 0.200 0.000 1.233 295 W HN -0.033 nan 8.180 nan 0.000 0.447 296 R N 5.024 125.363 120.500 -0.268 0.000 2.474 296 R HA 0.402 4.742 4.340 -0.000 0.000 0.295 296 R C 0.264 176.239 176.300 -0.542 0.000 0.980 296 R CA -0.796 55.112 56.100 -0.319 0.000 0.934 296 R CB 1.881 32.037 30.300 -0.240 0.000 1.101 296 R HN 0.462 nan 8.270 nan 0.000 0.469 297 V N 0.708 120.459 119.914 -0.271 0.000 2.500 297 V HA -0.058 4.062 4.120 -0.000 0.000 0.243 297 V C 0.545 176.904 176.094 0.441 0.000 1.039 297 V CA 1.078 63.376 62.300 -0.003 0.000 1.053 297 V CB 0.374 32.302 31.823 0.175 0.000 0.695 297 V HN 0.789 nan 8.190 nan 0.000 0.463 298 C N 1.197 120.747 119.300 0.417 0.000 2.250 298 C HA 0.716 5.176 4.460 -0.000 0.000 0.319 298 C C 1.223 176.441 174.990 0.379 0.000 1.124 298 C CA -0.307 59.021 59.018 0.518 0.000 1.527 298 C CB -0.124 28.073 27.740 0.761 0.000 2.001 298 C HN 0.506 nan 8.230 nan 0.000 0.435 299 A N 2.497 125.433 122.820 0.193 0.000 2.431 299 A HA 0.389 4.709 4.320 -0.000 0.000 0.239 299 A C 0.915 178.717 177.584 0.364 0.000 1.230 299 A CA -0.120 52.092 52.037 0.291 0.000 0.928 299 A CB -0.171 18.908 19.000 0.131 0.000 1.006 299 A HN 1.021 nan 8.150 nan 0.000 0.520 300 L N -0.373 120.887 121.223 0.062 0.000 3.879 300 L HA -0.212 4.128 4.340 -0.000 0.000 0.481 300 L C 0.796 177.657 176.870 -0.016 0.000 1.232 300 L CA 0.321 55.069 54.840 -0.153 0.000 0.736 300 L CB -1.444 40.310 42.059 -0.508 0.000 1.511 300 L HN 0.507 nan 8.230 nan 0.000 0.830 301 L N -0.298 120.859 121.223 -0.111 0.000 2.353 301 L HA -0.177 4.163 4.340 -0.000 0.000 0.220 301 L C 2.234 179.004 176.870 -0.167 0.000 1.133 301 L CA 1.444 56.207 54.840 -0.129 0.000 0.798 301 L CB -0.445 41.522 42.059 -0.154 0.000 0.922 301 L HN 0.894 nan 8.230 nan 0.000 0.445 302 S N -1.942 113.653 115.700 -0.176 0.000 2.522 302 S HA -0.079 4.391 4.470 -0.000 0.000 0.227 302 S C 1.338 175.864 174.600 -0.125 0.000 0.986 302 S CA 0.268 58.370 58.200 -0.162 0.000 0.929 302 S CB -0.443 62.633 63.200 -0.207 0.000 0.769 302 S HN 0.464 nan 8.310 nan 0.000 0.529 303 C N 1.574 120.810 119.300 -0.106 0.000 2.760 303 C HA 0.429 4.889 4.460 -0.000 0.000 0.293 303 C C 2.225 177.080 174.990 -0.226 0.000 1.383 303 C CA -0.147 58.840 59.018 -0.053 0.000 1.771 303 C CB -1.571 26.214 27.740 0.074 0.000 2.353 303 C HN 0.677 nan 8.230 nan 0.000 0.578 304 T N 0.605 114.876 114.554 -0.472 0.000 2.869 304 T HA -0.130 4.219 4.350 -0.000 0.000 0.270 304 T C 1.685 176.187 174.700 -0.329 0.000 1.082 304 T CA 2.183 63.796 62.100 -0.811 0.000 1.123 304 T CB -0.059 68.534 68.868 -0.458 0.000 0.856 304 T HN 0.562 nan 8.240 nan 0.000 0.499 305 S N -0.349 115.272 115.700 -0.131 0.000 2.540 305 S HA 0.146 4.616 4.470 -0.000 0.000 0.218 305 S C 0.422 175.046 174.600 0.041 0.000 0.977 305 S CA -0.539 57.649 58.200 -0.019 0.000 0.918 305 S CB -0.083 63.090 63.200 -0.044 0.000 0.806 305 S HN 0.610 nan 8.310 nan 0.000 0.496 306 H N 3.376 122.432 119.070 -0.023 0.000 2.897 306 H HA 0.050 4.606 4.556 -0.000 0.000 0.347 306 H C 1.324 176.681 175.328 0.048 0.000 1.068 306 H CA 0.730 56.790 56.048 0.019 0.000 1.426 306 H CB 0.760 30.553 29.762 0.051 0.000 1.410 306 H HN 0.268 nan 8.280 nan 0.000 0.597 307 K N 2.898 123.310 120.400 0.020 0.000 2.281 307 K HA -0.118 4.202 4.320 -0.000 0.000 0.203 307 K C -0.025 176.683 176.600 0.179 0.000 1.046 307 K CA 1.732 58.066 56.287 0.079 0.000 0.938 307 K CB 0.348 32.826 32.500 -0.037 0.000 0.737 307 K HN 0.422 nan 8.250 nan 0.000 0.458 308 D N 0.116 120.739 120.400 0.373 0.000 2.501 308 D HA -0.001 4.639 4.640 -0.000 0.000 0.226 308 D C -0.781 175.475 176.300 -0.073 0.000 1.198 308 D CA -0.395 53.653 54.000 0.081 0.000 0.830 308 D CB -0.086 40.713 40.800 -0.001 0.000 1.014 308 D HN 0.157 nan 8.370 nan 0.000 0.496 309 Y N 3.751 123.985 120.300 -0.110 0.000 2.729 309 Y HA 0.023 4.572 4.550 -0.000 0.000 0.331 309 Y C -1.204 174.469 175.900 -0.378 0.000 1.208 309 Y CA -1.300 56.627 58.100 -0.288 0.000 1.521 309 Y CB 0.967 39.254 38.460 -0.288 0.000 1.233 309 Y HN -0.040 nan 8.280 nan 0.000 0.539 310 P HA -0.085 nan 4.420 nan 0.000 0.231 310 P C 0.122 176.975 177.300 -0.745 0.000 1.168 310 P CA 1.016 63.580 63.100 -0.893 0.000 0.779 310 P CB 0.132 31.265 31.700 -0.945 0.000 0.844 311 F N -1.141 118.329 119.950 -0.801 0.000 2.713 311 F HA 0.268 4.795 4.527 -0.000 0.000 0.294 311 F C 1.843 177.639 175.800 -0.006 0.000 1.152 311 F CA -0.508 57.288 58.000 -0.340 0.000 1.385 311 F CB -1.329 37.511 39.000 -0.267 0.000 0.981 311 F HN 0.069 nan 8.300 nan 0.000 0.514 312 H N -1.480 117.724 119.070 0.222 0.000 2.486 312 H HA 0.104 4.659 4.556 -0.000 0.000 0.287 312 H C 0.963 176.376 175.328 0.141 0.000 1.010 312 H CA 0.057 56.240 56.048 0.224 0.000 1.324 312 H CB 0.528 30.410 29.762 0.201 0.000 1.446 312 H HN -0.007 nan 8.280 nan 0.000 0.537 313 E N 1.119 121.444 120.200 0.207 0.000 2.392 313 E HA -0.067 4.283 4.350 -0.000 0.000 0.259 313 E C 0.862 177.566 176.600 0.174 0.000 1.108 313 E CA 0.116 56.593 56.400 0.128 0.000 0.916 313 E CB 1.121 30.828 29.700 0.012 0.000 0.989 313 E HN 0.454 nan 8.360 nan 0.000 0.432 314 E N 1.019 121.339 120.200 0.201 0.000 2.077 314 E HA -0.128 4.222 4.350 -0.000 0.000 0.193 314 E C 0.211 177.047 176.600 0.394 0.000 0.989 314 E CA 1.118 57.693 56.400 0.292 0.000 0.800 314 E CB 0.191 30.104 29.700 0.354 0.000 0.746 314 E HN 0.402 nan 8.360 nan 0.000 0.452 315 F N 0.000 120.008 119.950 0.097 0.000 2.286 315 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 315 F CA 0.000 58.050 58.000 0.084 0.000 1.383 315 F CB 0.000 38.992 39.000 -0.013 0.000 1.145 315 F HN 0.000 nan 8.300 nan 0.000 0.574