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 2acs_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 0.000 174.614 174.600 0.023 0.000 1.055 2 S CA 0.000 58.221 58.200 0.035 0.000 1.107 2 S CB 0.000 63.113 63.200 -0.145 0.000 0.593 3 R N 0.500 120.996 120.500 -0.008 0.000 2.673 3 R HA 0.722 5.061 4.340 -0.000 0.000 0.281 3 R C -1.621 174.653 176.300 -0.044 0.000 0.991 3 R CA -0.625 55.454 56.100 -0.035 0.000 0.896 3 R CB 1.954 32.231 30.300 -0.039 0.000 1.201 3 R HN 0.197 nan 8.270 nan 0.000 0.457 4 L N 2.508 123.688 121.223 -0.071 0.000 2.334 4 L HA 0.482 4.822 4.340 -0.000 0.000 0.273 4 L C -0.282 176.551 176.870 -0.063 0.000 1.013 4 L CA -1.044 53.759 54.840 -0.063 0.000 0.816 4 L CB 1.641 43.658 42.059 -0.069 0.000 1.278 4 L HN 0.330 nan 8.230 nan 0.000 0.431 5 L N 3.653 124.853 121.223 -0.039 0.000 2.305 5 L HA 0.430 4.770 4.340 -0.000 0.000 0.281 5 L C -0.363 176.497 176.870 -0.017 0.000 1.085 5 L CA -0.260 54.567 54.840 -0.023 0.000 0.813 5 L CB 1.218 43.269 42.059 -0.014 0.000 1.157 5 L HN 0.537 nan 8.230 nan 0.000 0.436 6 L N 4.080 125.305 121.223 0.002 0.000 2.387 6 L HA 0.291 4.631 4.340 -0.000 0.000 0.266 6 L C 1.673 178.560 176.870 0.028 0.000 1.059 6 L CA -0.570 54.283 54.840 0.021 0.000 0.801 6 L CB 1.014 43.108 42.059 0.059 0.000 1.223 6 L HN 0.648 nan 8.230 nan 0.000 0.456 7 N N 0.606 119.328 118.700 0.036 0.000 2.635 7 N HA -0.183 4.557 4.740 -0.000 0.000 0.191 7 N C 0.503 176.044 175.510 0.053 0.000 1.155 7 N CA 1.069 54.144 53.050 0.041 0.000 0.927 7 N CB -0.422 38.094 38.487 0.049 0.000 0.976 7 N HN 0.790 nan 8.380 nan 0.000 0.448 8 N N -1.250 117.480 118.700 0.050 0.000 2.230 8 N HA 0.204 4.944 4.740 -0.000 0.000 0.202 8 N C 1.040 176.566 175.510 0.027 0.000 1.119 8 N CA 0.126 53.199 53.050 0.038 0.000 0.851 8 N CB 0.671 39.167 38.487 0.014 0.000 0.990 8 N HN 0.139 nan 8.380 nan 0.000 0.497 9 G N -0.442 108.375 108.800 0.029 0.000 2.199 9 G HA2 -0.308 3.651 3.960 -0.000 0.000 0.254 9 G HA3 -0.308 3.651 3.960 -0.000 0.000 0.254 9 G C 0.267 175.185 174.900 0.029 0.000 0.982 9 G CA 0.072 45.185 45.100 0.021 0.000 0.632 9 G HN 0.741 nan 8.290 nan 0.000 0.529 10 A N -0.192 122.658 122.820 0.050 0.000 2.304 10 A HA 0.753 5.073 4.320 -0.000 0.000 0.271 10 A C 0.294 177.925 177.584 0.079 0.000 1.091 10 A CA 0.169 52.257 52.037 0.085 0.000 0.812 10 A CB 0.608 19.694 19.000 0.143 0.000 1.056 10 A HN 0.366 nan 8.150 nan 0.000 0.489 11 K N 0.735 121.182 120.400 0.079 0.000 2.323 11 K HA 0.458 4.777 4.320 -0.000 0.000 0.259 11 K C -0.851 175.688 176.600 -0.102 0.000 0.947 11 K CA -0.042 56.243 56.287 -0.003 0.000 0.819 11 K CB 1.858 34.358 32.500 -0.001 0.000 1.109 11 K HN 0.769 nan 8.250 nan 0.000 0.429 12 M N 4.816 124.234 119.600 -0.302 0.000 2.205 12 M HA 0.376 4.856 4.480 -0.000 0.000 0.344 12 M C -2.479 173.572 176.300 -0.415 0.000 1.085 12 M CA -2.025 52.803 55.300 -0.788 0.000 1.001 12 M CB 1.357 33.393 32.600 -0.941 0.000 1.626 12 M HN 0.215 nan 8.290 nan 0.000 0.442 13 P HA 0.048 nan 4.420 nan 0.000 0.264 13 P C 0.136 177.478 177.300 0.070 0.000 1.193 13 P CA 0.348 63.429 63.100 -0.031 0.000 0.763 13 P CB 0.332 32.096 31.700 0.107 0.000 0.810 14 I N 2.035 122.651 120.570 0.076 0.000 2.614 14 I HA -0.122 4.048 4.170 -0.000 0.000 0.258 14 I C 1.047 177.219 176.117 0.092 0.000 1.189 14 I CA 0.976 62.318 61.300 0.070 0.000 1.462 14 I CB -0.139 37.890 38.000 0.048 0.000 1.092 14 I HN 0.282 nan 8.210 nan 0.000 0.442 15 L N 1.004 122.313 121.223 0.143 0.000 2.313 15 L HA 0.734 5.073 4.340 -0.000 0.000 0.283 15 L C -0.031 176.906 176.870 0.112 0.000 1.013 15 L CA -0.071 54.822 54.840 0.089 0.000 0.816 15 L CB 1.285 43.380 42.059 0.060 0.000 1.236 15 L HN -0.049 nan 8.230 nan 0.000 0.419 16 G N 3.875 112.650 108.800 -0.042 0.000 2.658 16 G HA2 0.555 4.515 3.960 -0.000 0.000 0.292 16 G HA3 0.555 4.515 3.960 -0.000 0.000 0.292 16 G C -2.070 172.877 174.900 0.079 0.000 1.320 16 G CA -0.778 44.191 45.100 -0.220 0.000 0.933 16 G HN 0.663 nan 8.290 nan 0.000 0.476 17 L N 1.222 122.503 121.223 0.097 0.000 2.282 17 L HA 0.741 5.081 4.340 -0.000 0.000 0.288 17 L C 0.750 177.637 176.870 0.029 0.000 1.033 17 L CA -0.194 54.670 54.840 0.041 0.000 0.807 17 L CB 1.117 43.080 42.059 -0.160 0.000 1.209 17 L HN 0.658 nan 8.230 nan 0.000 0.423 18 G N 1.679 110.509 108.800 0.050 0.000 2.476 18 G HA2 0.448 4.408 3.960 -0.000 0.000 0.286 18 G HA3 0.448 4.408 3.960 -0.000 0.000 0.286 18 G C 0.289 175.221 174.900 0.054 0.000 1.177 18 G CA 0.274 45.423 45.100 0.083 0.000 0.870 18 G HN 0.774 nan 8.290 nan 0.000 0.528 19 T N -2.969 111.635 114.554 0.083 0.000 3.209 19 T HA 0.069 4.419 4.350 -0.000 0.000 0.295 19 T C -0.031 174.598 174.700 -0.118 0.000 0.977 19 T CA -0.532 61.593 62.100 0.042 0.000 0.922 19 T CB -0.144 68.812 68.868 0.147 0.000 1.152 19 T HN 0.449 nan 8.240 nan 0.000 0.527 20 W N 3.689 124.605 121.300 -0.638 0.000 2.251 20 W HA 0.454 5.113 4.660 -0.001 0.000 0.327 20 W C 0.548 176.814 176.519 -0.422 0.000 1.361 20 W CA -0.443 56.281 57.345 -1.035 0.000 1.234 20 W CB 0.071 28.932 29.460 -0.998 0.000 1.212 20 W HN 0.416 nan 8.180 nan 0.000 0.557 21 K N 2.169 122.278 120.400 -0.486 0.000 3.512 21 K HA -0.181 4.139 4.320 -0.000 0.000 0.309 21 K C 0.121 176.572 176.600 -0.247 0.000 1.350 21 K CA 1.032 57.034 56.287 -0.475 0.000 0.960 21 K CB -1.794 30.238 32.500 -0.779 0.000 1.290 21 K HN 0.369 nan 8.250 nan 0.000 0.454 22 S N 2.255 117.862 115.700 -0.155 0.000 2.422 22 S HA 0.258 4.728 4.470 -0.000 0.000 0.283 22 S C -2.195 172.379 174.600 -0.043 0.000 1.163 22 S CA -1.002 57.146 58.200 -0.088 0.000 1.054 22 S CB 0.786 63.955 63.200 -0.052 0.000 0.967 22 S HN 0.000 nan 8.310 nan 0.000 0.499 23 P HA 0.184 nan 4.420 nan 0.000 0.271 23 P C -2.001 175.297 177.300 -0.003 0.000 1.218 23 P CA -1.406 61.680 63.100 -0.023 0.000 0.780 23 P CB 0.086 31.767 31.700 -0.033 0.000 0.901 24 P HA -0.138 nan 4.420 nan 0.000 0.216 24 P C 1.417 178.723 177.300 0.010 0.000 1.150 24 P CA 1.761 64.873 63.100 0.021 0.000 0.837 24 P CB -0.345 31.372 31.700 0.028 0.000 0.786 25 G N -1.109 107.693 108.800 0.003 0.000 2.848 25 G HA2 -0.151 3.808 3.960 -0.000 0.000 0.208 25 G HA3 -0.151 3.808 3.960 -0.000 0.000 0.208 25 G C 1.291 176.186 174.900 -0.007 0.000 1.152 25 G CA 0.298 45.397 45.100 -0.001 0.000 0.789 25 G HN 0.330 nan 8.290 nan 0.000 0.531 26 Q N -1.247 118.546 119.800 -0.012 0.000 2.210 26 Q HA 0.209 4.549 4.340 -0.000 0.000 0.252 26 Q C 2.062 178.050 176.000 -0.020 0.000 0.811 26 Q CA -0.139 55.653 55.803 -0.019 0.000 0.953 26 Q CB 0.746 29.467 28.738 -0.028 0.000 1.136 26 Q HN 0.253 nan 8.270 nan 0.000 0.491 27 V N 0.739 120.645 119.914 -0.013 0.000 2.809 27 V HA -0.162 3.958 4.120 -0.000 0.000 0.256 27 V C 1.768 177.856 176.094 -0.010 0.000 1.080 27 V CA 2.013 64.306 62.300 -0.011 0.000 1.102 27 V CB -0.056 31.771 31.823 0.007 0.000 0.705 27 V HN 0.372 nan 8.190 nan 0.000 0.475 28 T N -0.031 114.520 114.554 -0.005 0.000 2.708 28 T HA -0.183 4.167 4.350 -0.000 0.000 0.266 28 T C 1.804 176.495 174.700 -0.014 0.000 1.037 28 T CA 1.839 63.936 62.100 -0.005 0.000 1.146 28 T CB -0.188 68.680 68.868 -0.001 0.000 0.865 28 T HN 0.466 nan 8.240 nan 0.000 0.435 29 E N 1.241 121.431 120.200 -0.017 0.000 2.077 29 E HA 0.008 4.358 4.350 -0.000 0.000 0.193 29 E C 2.239 178.818 176.600 -0.034 0.000 0.989 29 E CA 1.197 57.584 56.400 -0.022 0.000 0.800 29 E CB -0.589 29.100 29.700 -0.019 0.000 0.746 29 E HN 0.431 nan 8.360 nan 0.000 0.452 30 A N -0.102 122.693 122.820 -0.041 0.000 1.883 30 A HA -0.176 4.143 4.320 -0.000 0.000 0.217 30 A C 2.497 180.027 177.584 -0.089 0.000 1.186 30 A CA 1.832 53.830 52.037 -0.065 0.000 0.624 30 A CB -0.813 18.148 19.000 -0.065 0.000 0.822 30 A HN 0.190 nan 8.150 nan 0.000 0.444 31 V N -0.106 119.769 119.914 -0.065 0.000 2.358 31 V HA -0.249 3.871 4.120 -0.000 0.000 0.246 31 V C 2.432 178.495 176.094 -0.051 0.000 1.047 31 V CA 2.304 64.566 62.300 -0.064 0.000 1.035 31 V CB -0.695 31.114 31.823 -0.024 0.000 0.658 31 V HN 0.542 nan 8.190 nan 0.000 0.452 32 K N -0.193 120.186 120.400 -0.034 0.000 2.032 32 K HA -0.165 4.155 4.320 -0.000 0.000 0.209 32 K C 2.089 178.670 176.600 -0.031 0.000 1.048 32 K CA 1.604 57.876 56.287 -0.024 0.000 0.927 32 K CB -0.509 31.981 32.500 -0.018 0.000 0.712 32 K HN 0.292 nan 8.250 nan 0.000 0.441 33 V N 1.284 121.172 119.914 -0.043 0.000 2.295 33 V HA -0.293 3.827 4.120 -0.000 0.000 0.246 33 V C 2.329 178.389 176.094 -0.057 0.000 1.049 33 V CA 2.073 64.346 62.300 -0.044 0.000 1.024 33 V CB -0.737 31.060 31.823 -0.043 0.000 0.648 33 V HN 0.415 nan 8.190 nan 0.000 0.447 34 A N -0.092 122.650 122.820 -0.132 0.000 1.892 34 A HA -0.243 4.077 4.320 -0.000 0.000 0.218 34 A C 2.169 179.773 177.584 0.032 0.000 1.188 34 A CA 2.297 54.203 52.037 -0.218 0.000 0.631 34 A CB -0.630 18.026 19.000 -0.573 0.000 0.822 34 A HN 0.530 nan 8.150 nan 0.000 0.447 35 I N -0.352 120.224 120.570 0.011 0.000 2.315 35 I HA -0.219 3.950 4.170 -0.000 0.000 0.248 35 I C 1.786 177.908 176.117 0.008 0.000 1.117 35 I CA 1.374 62.701 61.300 0.045 0.000 1.404 35 I CB -0.466 37.551 38.000 0.029 0.000 1.071 35 I HN 0.245 nan 8.210 nan 0.000 0.419 36 D N 0.477 120.869 120.400 -0.013 0.000 2.144 36 D HA -0.130 4.510 4.640 -0.000 0.000 0.199 36 D C 2.297 178.552 176.300 -0.074 0.000 0.984 36 D CA 1.094 55.074 54.000 -0.033 0.000 0.834 36 D CB -0.177 40.608 40.800 -0.026 0.000 0.955 36 D HN 0.127 nan 8.370 nan 0.000 0.465 37 V N -0.697 119.167 119.914 -0.083 0.000 2.667 37 V HA 0.079 4.199 4.120 -0.000 0.000 0.252 37 V C 1.849 177.606 176.094 -0.562 0.000 1.065 37 V CA 1.564 63.737 62.300 -0.211 0.000 1.083 37 V CB 0.211 31.999 31.823 -0.059 0.000 0.692 37 V HN 0.469 nan 8.190 nan 0.000 0.468 38 G N -2.461 106.129 108.800 -0.350 0.000 2.370 38 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.174 38 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.174 38 G C -0.110 174.747 174.900 -0.071 0.000 1.002 38 G CA -0.484 44.383 45.100 -0.389 0.000 0.730 38 G HN 0.330 nan 8.290 nan 0.000 0.497 39 Y N 1.180 121.440 120.300 -0.067 0.000 2.610 39 Y HA 0.463 5.013 4.550 -0.000 0.000 0.332 39 Y C 1.706 177.681 175.900 0.126 0.000 1.201 39 Y CA 0.353 58.543 58.100 0.150 0.000 1.465 39 Y CB 0.656 39.193 38.460 0.128 0.000 1.283 39 Y HN -0.011 nan 8.280 nan 0.000 0.563 40 R N 1.369 122.066 120.500 0.329 0.000 2.549 40 R HA 0.091 4.431 4.340 -0.000 0.000 0.344 40 R C -0.791 175.716 176.300 0.345 0.000 0.979 40 R CA -0.080 56.177 56.100 0.263 0.000 1.140 40 R CB 0.044 30.460 30.300 0.194 0.000 1.377 40 R HN 0.799 nan 8.270 nan 0.000 0.541 41 H N 0.245 119.472 119.070 0.261 0.000 2.840 41 H HA 0.399 4.955 4.556 -0.001 0.000 0.340 41 H C -1.087 174.394 175.328 0.255 0.000 1.004 41 H CA -0.630 55.583 56.048 0.274 0.000 1.288 41 H CB 1.282 31.169 29.762 0.209 0.000 1.607 41 H HN -0.185 nan 8.280 nan 0.000 0.522 42 I N 4.199 125.052 120.570 0.471 0.000 2.436 42 I HA 0.117 4.287 4.170 -0.000 0.000 0.289 42 I C -0.321 175.981 176.117 0.308 0.000 1.010 42 I CA -0.579 60.877 61.300 0.260 0.000 1.098 42 I CB 1.456 39.556 38.000 0.166 0.000 1.266 42 I HN 0.731 nan 8.210 nan 0.000 0.434 43 D N 5.110 125.631 120.400 0.202 0.000 2.280 43 D HA 0.484 5.123 4.640 -0.000 0.000 0.243 43 D C -0.731 175.708 176.300 0.232 0.000 1.129 43 D CA 0.156 54.293 54.000 0.229 0.000 0.848 43 D CB 0.869 41.783 40.800 0.191 0.000 1.107 43 D HN 0.508 nan 8.370 nan 0.000 0.471 44 C N 2.753 122.163 119.300 0.183 0.000 2.822 44 C HA 1.049 5.509 4.460 -0.000 0.000 0.341 44 C C -0.322 174.611 174.990 -0.095 0.000 1.301 44 C CA -0.589 58.522 59.018 0.154 0.000 1.706 44 C CB 0.974 28.779 27.740 0.109 0.000 2.178 44 C HN 0.797 nan 8.230 nan 0.000 0.481 45 A N -0.907 121.734 122.820 -0.299 0.000 2.594 45 A HA 0.569 4.889 4.320 -0.000 0.000 0.296 45 A C -0.102 177.305 177.584 -0.296 0.000 1.056 45 A CA -0.223 51.507 52.037 -0.511 0.000 0.693 45 A CB 0.135 18.417 19.000 -1.197 0.000 1.278 45 A HN 1.067 nan 8.150 nan 0.000 0.408 46 H N 1.315 120.267 119.070 -0.197 0.000 2.353 46 H HA -0.102 4.454 4.556 -0.001 0.000 0.300 46 H C 1.622 176.824 175.328 -0.210 0.000 1.090 46 H CA 3.108 59.090 56.048 -0.109 0.000 1.327 46 H CB 0.255 29.992 29.762 -0.041 0.000 1.383 46 H HN 0.472 nan 8.280 nan 0.000 0.508 47 V N 0.305 119.877 119.914 -0.570 0.000 2.867 47 V HA -0.212 3.907 4.120 -0.000 0.000 0.260 47 V C 1.229 177.165 176.094 -0.264 0.000 1.099 47 V CA 1.329 63.040 62.300 -0.982 0.000 1.122 47 V CB -0.826 30.138 31.823 -1.432 0.000 0.708 47 V HN 0.519 nan 8.190 nan 0.000 0.490 48 Y N 0.139 120.373 120.300 -0.111 0.000 2.561 48 Y HA 0.106 4.656 4.550 -0.000 0.000 0.291 48 Y C 1.762 177.699 175.900 0.062 0.000 1.141 48 Y CA -0.238 57.906 58.100 0.072 0.000 1.303 48 Y CB -0.953 37.589 38.460 0.136 0.000 1.015 48 Y HN 0.469 nan 8.280 nan 0.000 0.547 49 Q N 0.343 120.220 119.800 0.129 0.000 2.461 49 Q HA -0.302 4.038 4.340 -0.000 0.000 0.273 49 Q C 0.102 176.169 176.000 0.112 0.000 1.163 49 Q CA 1.052 56.916 55.803 0.102 0.000 0.929 49 Q CB -2.217 26.609 28.738 0.147 0.000 1.334 49 Q HN 0.889 nan 8.270 nan 0.000 0.499 50 N N -2.593 116.187 118.700 0.132 0.000 2.232 50 N HA 0.125 4.865 4.740 -0.000 0.000 0.240 50 N C 0.456 176.027 175.510 0.102 0.000 1.307 50 N CA -0.407 52.710 53.050 0.111 0.000 0.859 50 N CB 0.523 39.078 38.487 0.114 0.000 1.260 50 N HN 0.113 nan 8.380 nan 0.000 0.501 51 E N 1.101 121.363 120.200 0.103 0.000 2.150 51 E HA -0.179 4.171 4.350 -0.000 0.000 0.193 51 E C 1.208 177.846 176.600 0.064 0.000 0.985 51 E CA 0.853 57.306 56.400 0.088 0.000 0.814 51 E CB -0.038 29.718 29.700 0.093 0.000 0.752 51 E HN 0.357 nan 8.360 nan 0.000 0.466 52 N N 1.295 120.033 118.700 0.063 0.000 2.069 52 N HA -0.202 4.538 4.740 -0.000 0.000 0.191 52 N C 1.467 176.998 175.510 0.035 0.000 1.031 52 N CA 1.513 54.590 53.050 0.045 0.000 0.852 52 N CB 0.073 38.588 38.487 0.047 0.000 1.018 52 N HN 0.050 nan 8.380 nan 0.000 0.423 53 E N -0.784 119.440 120.200 0.040 0.000 2.152 53 E HA -0.013 4.336 4.350 -0.000 0.000 0.192 53 E C 2.030 178.646 176.600 0.027 0.000 0.983 53 E CA 0.446 56.864 56.400 0.030 0.000 0.818 53 E CB -0.083 29.636 29.700 0.031 0.000 0.758 53 E HN 0.127 nan 8.360 nan 0.000 0.467 54 V N 0.516 120.453 119.914 0.038 0.000 2.295 54 V HA -0.215 3.904 4.120 -0.000 0.000 0.246 54 V C 2.270 178.377 176.094 0.021 0.000 1.049 54 V CA 2.056 64.377 62.300 0.035 0.000 1.024 54 V CB -1.077 30.779 31.823 0.056 0.000 0.648 54 V HN 0.446 nan 8.190 nan 0.000 0.447 55 G N -0.318 108.493 108.800 0.018 0.000 2.432 55 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.219 55 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.219 55 G C 1.652 176.552 174.900 0.000 0.000 1.135 55 G CA 1.154 46.256 45.100 0.003 0.000 0.767 55 G HN 0.391 nan 8.290 nan 0.000 0.550 56 V N 1.397 121.315 119.914 0.006 0.000 2.332 56 V HA -0.157 3.963 4.120 -0.000 0.000 0.248 56 V C 3.277 179.371 176.094 0.000 0.000 1.055 56 V CA 2.051 64.353 62.300 0.003 0.000 1.038 56 V CB -0.761 31.066 31.823 0.006 0.000 0.651 56 V HN 0.483 nan 8.190 nan 0.000 0.450 57 A N -0.195 122.626 122.820 0.002 0.000 1.897 57 A HA -0.105 4.215 4.320 -0.000 0.000 0.215 57 A C 2.168 179.752 177.584 -0.001 0.000 1.181 57 A CA 1.627 53.664 52.037 -0.001 0.000 0.620 57 A CB -0.469 18.530 19.000 -0.002 0.000 0.821 57 A HN 0.493 nan 8.150 nan 0.000 0.443 58 I N -0.639 119.930 120.570 -0.000 0.000 2.226 58 I HA -0.253 3.917 4.170 -0.000 0.000 0.245 58 I C 2.723 178.835 176.117 -0.008 0.000 1.100 58 I CA 1.051 62.349 61.300 -0.003 0.000 1.374 58 I CB -0.309 37.685 38.000 -0.010 0.000 1.057 58 I HN 0.301 nan 8.210 nan 0.000 0.413 59 Q N 0.766 120.559 119.800 -0.011 0.000 2.084 59 Q HA -0.216 4.123 4.340 -0.000 0.000 0.202 59 Q C 2.068 178.064 176.000 -0.006 0.000 0.978 59 Q CA 1.602 57.398 55.803 -0.011 0.000 0.844 59 Q CB -0.270 28.462 28.738 -0.011 0.000 0.898 59 Q HN 0.563 nan 8.270 nan 0.000 0.426 60 E N 0.067 120.265 120.200 -0.004 0.000 2.077 60 E HA -0.161 4.189 4.350 -0.000 0.000 0.193 60 E C 1.912 178.511 176.600 -0.002 0.000 0.989 60 E CA 0.763 57.161 56.400 -0.003 0.000 0.800 60 E CB 0.140 29.838 29.700 -0.003 0.000 0.746 60 E HN 0.132 nan 8.360 nan 0.000 0.452 61 K N 0.522 120.921 120.400 -0.001 0.000 2.155 61 K HA -0.048 4.272 4.320 -0.000 0.000 0.203 61 K C 2.223 178.825 176.600 0.003 0.000 1.052 61 K CA 0.542 56.830 56.287 0.002 0.000 0.948 61 K CB -0.209 32.294 32.500 0.005 0.000 0.728 61 K HN 0.200 nan 8.250 nan 0.000 0.448 62 L N 0.473 121.696 121.223 0.001 0.000 2.046 62 L HA -0.108 4.232 4.340 -0.000 0.000 0.208 62 L C 2.797 179.668 176.870 0.001 0.000 1.077 62 L CA 1.171 56.011 54.840 0.001 0.000 0.747 62 L CB -0.385 41.671 42.059 -0.005 0.000 0.896 62 L HN 0.166 nan 8.230 nan 0.000 0.432 63 R N 0.557 121.056 120.500 -0.001 0.000 2.092 63 R HA -0.205 4.134 4.340 -0.000 0.000 0.231 63 R C 2.100 178.400 176.300 0.000 0.000 1.119 63 R CA 1.567 57.667 56.100 -0.001 0.000 0.970 63 R CB -0.108 30.191 30.300 -0.002 0.000 0.864 63 R HN 0.342 nan 8.270 nan 0.000 0.440 64 E N 0.523 120.723 120.200 0.000 0.000 2.418 64 E HA -0.145 4.204 4.350 -0.000 0.000 0.197 64 E C -0.233 176.368 176.600 0.002 0.000 1.026 64 E CA 0.381 56.782 56.400 0.001 0.000 0.862 64 E CB 0.252 29.952 29.700 -0.000 0.000 0.799 64 E HN 0.343 nan 8.360 nan 0.000 0.518 65 Q N -1.280 118.522 119.800 0.003 0.000 2.481 65 Q HA -0.209 4.131 4.340 -0.000 0.000 0.272 65 Q C 0.891 176.894 176.000 0.006 0.000 1.157 65 Q CA 0.375 56.181 55.803 0.005 0.000 0.935 65 Q CB -1.925 26.815 28.738 0.005 0.000 1.338 65 Q HN 0.222 nan 8.270 nan 0.000 0.494 66 V N -0.947 118.970 119.914 0.005 0.000 2.548 66 V HA -0.103 4.016 4.120 -0.000 0.000 0.249 66 V C 1.063 177.163 176.094 0.010 0.000 1.055 66 V CA 1.756 64.059 62.300 0.005 0.000 1.065 66 V CB 0.201 32.026 31.823 0.003 0.000 0.681 66 V HN 0.418 nan 8.190 nan 0.000 0.462 67 V N -3.069 116.854 119.914 0.015 0.000 3.007 67 V HA 0.582 4.701 4.120 -0.000 0.000 0.311 67 V C -0.797 175.311 176.094 0.022 0.000 1.120 67 V CA -1.527 60.787 62.300 0.023 0.000 0.980 67 V CB 2.012 33.855 31.823 0.034 0.000 1.033 67 V HN 0.092 nan 8.190 nan 0.000 0.429 68 K N 0.671 121.088 120.400 0.028 0.000 2.087 68 K HA 0.511 4.831 4.320 -0.000 0.000 0.255 68 K C 0.855 177.478 176.600 0.037 0.000 0.988 68 K CA -0.779 55.526 56.287 0.030 0.000 0.915 68 K CB 1.397 33.916 32.500 0.032 0.000 1.043 68 K HN 0.745 nan 8.250 nan 0.000 0.457 69 R N 2.115 122.637 120.500 0.037 0.000 2.091 69 R HA -0.192 4.148 4.340 -0.000 0.000 0.238 69 R C 1.541 177.889 176.300 0.079 0.000 1.136 69 R CA 2.274 58.396 56.100 0.037 0.000 0.959 69 R CB -0.250 30.073 30.300 0.038 0.000 0.856 69 R HN 0.827 nan 8.270 nan 0.000 0.437 70 E N -0.133 120.125 120.200 0.097 0.000 2.333 70 E HA -0.202 4.147 4.350 -0.000 0.000 0.198 70 E C 1.124 177.785 176.600 0.101 0.000 1.007 70 E CA 1.438 57.903 56.400 0.109 0.000 0.845 70 E CB -0.152 29.591 29.700 0.073 0.000 0.766 70 E HN 0.572 nan 8.360 nan 0.000 0.507 71 E N 0.563 120.814 120.200 0.085 0.000 2.385 71 E HA 0.120 4.470 4.350 -0.000 0.000 0.194 71 E C 0.416 177.088 176.600 0.121 0.000 1.013 71 E CA -0.047 56.407 56.400 0.090 0.000 0.866 71 E CB 0.279 30.019 29.700 0.067 0.000 0.832 71 E HN 0.269 nan 8.360 nan 0.000 0.500 72 L N 0.976 122.266 121.223 0.111 0.000 2.375 72 L HA 0.288 4.628 4.340 -0.000 0.000 0.271 72 L C -0.537 176.435 176.870 0.169 0.000 1.107 72 L CA -0.557 54.362 54.840 0.131 0.000 0.806 72 L CB 0.689 42.788 42.059 0.067 0.000 1.146 72 L HN -0.021 nan 8.230 nan 0.000 0.447 73 F N 4.395 124.377 119.950 0.053 0.000 2.430 73 F HA 0.470 4.997 4.527 -0.000 0.000 0.362 73 F C -0.586 175.229 175.800 0.025 0.000 1.103 73 F CA -0.671 57.329 58.000 0.001 0.000 1.045 73 F CB 0.693 39.642 39.000 -0.085 0.000 1.276 73 F HN 0.091 nan 8.300 nan 0.000 0.444 74 I N 6.920 127.417 120.570 -0.121 0.000 2.354 74 I HA 0.409 4.579 4.170 -0.000 0.000 0.292 74 I C -0.547 175.536 176.117 -0.056 0.000 0.989 74 I CA -0.987 60.305 61.300 -0.015 0.000 1.188 74 I CB 1.315 39.259 38.000 -0.094 0.000 1.342 74 I HN 0.145 nan 8.210 nan 0.000 0.457 75 V N 5.272 125.255 119.914 0.115 0.000 2.495 75 V HA 0.620 4.739 4.120 -0.000 0.000 0.298 75 V C 0.154 176.313 176.094 0.108 0.000 1.031 75 V CA -0.350 62.025 62.300 0.125 0.000 0.871 75 V CB 1.841 33.819 31.823 0.258 0.000 0.988 75 V HN 0.888 nan 8.190 nan 0.000 0.432 76 S N 3.722 119.498 115.700 0.126 0.000 2.811 76 S HA 0.794 5.264 4.470 -0.000 0.000 0.311 76 S C -1.259 173.373 174.600 0.053 0.000 1.152 76 S CA -0.801 57.469 58.200 0.116 0.000 0.864 76 S CB 1.978 65.285 63.200 0.178 0.000 1.226 76 S HN 0.725 nan 8.310 nan 0.000 0.541 77 K N 0.954 121.296 120.400 -0.096 0.000 2.498 77 K HA 0.448 4.767 4.320 -0.000 0.000 0.254 77 K C -1.731 174.701 176.600 -0.280 0.000 0.933 77 K CA -0.734 55.337 56.287 -0.360 0.000 0.806 77 K CB 1.956 34.165 32.500 -0.484 0.000 1.301 77 K HN 0.426 nan 8.250 nan 0.000 0.432 78 L N 3.344 124.275 121.223 -0.486 0.000 2.315 78 L HA 0.259 4.598 4.340 -0.000 0.000 0.283 78 L C -0.359 176.633 176.870 0.203 0.000 1.089 78 L CA -0.043 54.700 54.840 -0.161 0.000 0.833 78 L CB 0.257 42.143 42.059 -0.288 0.000 1.170 78 L HN 0.639 nan 8.230 nan 0.000 0.442 79 W N 5.765 127.170 121.300 0.175 0.000 2.161 79 W HA 0.103 4.762 4.660 -0.001 0.000 0.344 79 W C 0.751 177.339 176.519 0.116 0.000 1.262 79 W CA -0.956 56.478 57.345 0.148 0.000 1.270 79 W CB 1.362 30.907 29.460 0.141 0.000 1.126 79 W HN 0.649 nan 8.180 nan 0.000 0.598 80 C N 1.323 119.685 119.300 -1.564 0.000 2.422 80 C HA -0.174 4.286 4.460 -0.000 0.000 0.286 80 C C 2.407 176.764 174.990 -1.055 0.000 1.412 80 C CA 1.654 59.684 59.018 -1.646 0.000 1.786 80 C CB -1.861 24.192 27.740 -2.812 0.000 1.835 80 C HN 0.724 nan 8.230 nan 0.000 0.533 81 T N -3.346 110.822 114.554 -0.643 0.000 3.148 81 T HA 0.025 4.375 4.350 -0.000 0.000 0.253 81 T C 0.518 174.930 174.700 -0.480 0.000 1.134 81 T CA 0.677 62.539 62.100 -0.397 0.000 1.051 81 T CB -0.485 68.256 68.868 -0.212 0.000 0.959 81 T HN 0.616 nan 8.240 nan 0.000 0.525 82 Y N -0.371 119.959 120.300 0.050 0.000 2.716 82 Y HA 0.419 4.968 4.550 -0.000 0.000 0.260 82 Y C 1.370 177.367 175.900 0.161 0.000 1.141 82 Y CA -1.108 57.061 58.100 0.115 0.000 1.168 82 Y CB -0.178 38.357 38.460 0.126 0.000 1.189 82 Y HN 0.213 nan 8.280 nan 0.000 0.549 83 H N -0.059 119.026 119.070 0.025 0.000 2.462 83 H HA 0.014 4.569 4.556 -0.000 0.000 0.292 83 H C 0.542 175.895 175.328 0.042 0.000 1.049 83 H CA 0.377 56.434 56.048 0.015 0.000 1.334 83 H CB 0.036 29.771 29.762 -0.046 0.000 1.404 83 H HN 0.236 nan 8.280 nan 0.000 0.544 84 E N 1.017 121.315 120.200 0.163 0.000 2.568 84 E HA -0.076 4.274 4.350 -0.000 0.000 0.262 84 E C 1.281 177.938 176.600 0.095 0.000 0.961 84 E CA 0.174 56.639 56.400 0.108 0.000 0.945 84 E CB 0.552 30.304 29.700 0.086 0.000 0.924 84 E HN 0.218 nan 8.360 nan 0.000 0.467 85 K N 2.154 122.596 120.400 0.069 0.000 2.089 85 K HA -0.190 4.130 4.320 -0.000 0.000 0.210 85 K C 1.794 178.424 176.600 0.050 0.000 1.048 85 K CA 1.541 57.858 56.287 0.050 0.000 0.926 85 K CB -0.218 32.305 32.500 0.038 0.000 0.714 85 K HN 0.694 nan 8.250 nan 0.000 0.448 86 G N 0.549 109.382 108.800 0.056 0.000 2.598 86 G HA2 -0.095 3.864 3.960 -0.000 0.000 0.215 86 G HA3 -0.095 3.864 3.960 -0.000 0.000 0.215 86 G C 1.347 176.290 174.900 0.071 0.000 1.131 86 G CA 0.123 45.255 45.100 0.053 0.000 0.785 86 G HN 0.130 nan 8.290 nan 0.000 0.539 87 L N -0.020 121.266 121.223 0.105 0.000 2.556 87 L HA 0.137 4.477 4.340 -0.000 0.000 0.226 87 L C 2.570 179.524 176.870 0.139 0.000 1.089 87 L CA -0.146 54.790 54.840 0.159 0.000 0.864 87 L CB 0.125 42.339 42.059 0.259 0.000 1.067 87 L HN -0.004 nan 8.230 nan 0.000 0.477 88 V N 0.759 120.737 119.914 0.106 0.000 2.287 88 V HA -0.332 3.788 4.120 -0.000 0.000 0.248 88 V C 2.610 178.724 176.094 0.034 0.000 1.053 88 V CA 2.090 64.440 62.300 0.084 0.000 1.027 88 V CB -0.488 31.368 31.823 0.055 0.000 0.646 88 V HN 0.442 nan 8.190 nan 0.000 0.447 89 K N 0.219 120.622 120.400 0.004 0.000 2.032 89 K HA -0.170 4.150 4.320 -0.000 0.000 0.209 89 K C 2.184 178.747 176.600 -0.062 0.000 1.048 89 K CA 1.764 58.028 56.287 -0.039 0.000 0.927 89 K CB -0.694 31.786 32.500 -0.033 0.000 0.712 89 K HN 0.491 nan 8.250 nan 0.000 0.441 90 G N 0.272 109.050 108.800 -0.037 0.000 2.442 90 G HA2 -0.274 3.685 3.960 -0.000 0.000 0.219 90 G HA3 -0.274 3.685 3.960 -0.000 0.000 0.219 90 G C 1.543 176.357 174.900 -0.144 0.000 1.141 90 G CA 0.989 46.054 45.100 -0.057 0.000 0.763 90 G HN 0.461 nan 8.290 nan 0.000 0.554 91 A N -0.100 122.592 122.820 -0.214 0.000 1.873 91 A HA -0.103 4.216 4.320 -0.000 0.000 0.215 91 A C 2.594 180.030 177.584 -0.246 0.000 1.186 91 A CA 1.787 53.567 52.037 -0.428 0.000 0.616 91 A CB -1.256 17.406 19.000 -0.564 0.000 0.823 91 A HN 0.508 nan 8.150 nan 0.000 0.442 92 C N -0.417 118.788 119.300 -0.159 0.000 2.413 92 C HA -0.165 4.295 4.460 -0.000 0.000 0.276 92 C C 2.807 177.631 174.990 -0.276 0.000 1.248 92 C CA 1.686 60.501 59.018 -0.338 0.000 1.742 92 C CB -1.486 25.973 27.740 -0.468 0.000 2.017 92 C HN 0.685 nan 8.230 nan 0.000 0.481 93 Q N -0.164 119.520 119.800 -0.194 0.000 2.167 93 Q HA -0.164 4.176 4.340 -0.000 0.000 0.202 93 Q C 2.348 178.275 176.000 -0.123 0.000 0.970 93 Q CA 1.143 56.860 55.803 -0.145 0.000 0.855 93 Q CB -0.215 28.462 28.738 -0.102 0.000 0.911 93 Q HN 0.507 nan 8.270 nan 0.000 0.438 94 K N 0.456 120.773 120.400 -0.138 0.000 2.025 94 K HA -0.087 4.233 4.320 -0.000 0.000 0.207 94 K C 2.016 178.572 176.600 -0.074 0.000 1.049 94 K CA 1.432 57.655 56.287 -0.106 0.000 0.933 94 K CB -0.469 31.923 32.500 -0.179 0.000 0.714 94 K HN 0.100 nan 8.250 nan 0.000 0.438 95 T N 2.127 116.619 114.554 -0.104 0.000 2.746 95 T HA -0.085 4.264 4.350 -0.000 0.000 0.267 95 T C 1.938 176.594 174.700 -0.073 0.000 1.039 95 T CA 1.246 63.317 62.100 -0.049 0.000 1.142 95 T CB -0.121 68.722 68.868 -0.041 0.000 0.866 95 T HN 0.148 nan 8.240 nan 0.000 0.444 96 L N 0.733 121.881 121.223 -0.125 0.000 2.083 96 L HA -0.124 4.216 4.340 -0.000 0.000 0.209 96 L C 2.827 179.649 176.870 -0.080 0.000 1.083 96 L CA 0.979 55.746 54.840 -0.123 0.000 0.752 96 L CB -0.539 41.434 42.059 -0.144 0.000 0.899 96 L HN 0.255 nan 8.230 nan 0.000 0.433 97 S N -0.298 115.366 115.700 -0.059 0.000 2.348 97 S HA -0.188 4.282 4.470 -0.000 0.000 0.221 97 S C 1.548 176.138 174.600 -0.016 0.000 1.033 97 S CA 1.428 59.608 58.200 -0.034 0.000 1.010 97 S CB -0.324 62.863 63.200 -0.022 0.000 0.891 97 S HN 0.431 nan 8.310 nan 0.000 0.442 98 D N 1.561 121.961 120.400 0.000 0.000 2.123 98 D HA -0.051 4.589 4.640 -0.000 0.000 0.196 98 D C 1.738 178.043 176.300 0.008 0.000 0.992 98 D CA 0.889 54.902 54.000 0.022 0.000 0.833 98 D CB -0.373 40.462 40.800 0.058 0.000 0.954 98 D HN 0.300 nan 8.370 nan 0.000 0.455 99 L N -0.162 121.055 121.223 -0.011 0.000 2.478 99 L HA 0.017 4.356 4.340 -0.000 0.000 0.223 99 L C 0.369 177.214 176.870 -0.041 0.000 1.140 99 L CA 0.252 55.078 54.840 -0.024 0.000 0.842 99 L CB -0.257 41.776 42.059 -0.043 0.000 0.953 99 L HN 0.012 nan 8.230 nan 0.000 0.452 100 K N 0.663 121.038 120.400 -0.042 0.000 3.150 100 K HA -0.169 4.151 4.320 -0.000 0.000 0.267 100 K C -0.629 175.929 176.600 -0.070 0.000 1.028 100 K CA 0.389 56.649 56.287 -0.045 0.000 0.753 100 K CB -1.680 30.803 32.500 -0.029 0.000 1.288 100 K HN 0.272 nan 8.250 nan 0.000 0.473 101 L N -0.248 120.915 121.223 -0.101 0.000 2.301 101 L HA 0.355 4.695 4.340 -0.000 0.000 0.264 101 L C 1.008 177.796 176.870 -0.136 0.000 1.016 101 L CA -0.746 54.000 54.840 -0.157 0.000 0.821 101 L CB 1.426 43.340 42.059 -0.241 0.000 1.346 101 L HN 0.173 nan 8.230 nan 0.000 0.429 102 D N -1.461 118.858 120.400 -0.135 0.000 2.433 102 D HA 0.085 4.725 4.640 -0.000 0.000 0.211 102 D C -0.480 175.834 176.300 0.023 0.000 1.114 102 D CA 0.203 54.177 54.000 -0.044 0.000 0.837 102 D CB 0.230 41.041 40.800 0.019 0.000 0.984 102 D HN 0.373 nan 8.370 nan 0.000 0.505 103 Y N -1.703 118.525 120.300 -0.120 0.000 2.624 103 Y HA 0.580 5.129 4.550 -0.001 0.000 0.334 103 Y C -1.791 174.006 175.900 -0.173 0.000 1.155 103 Y CA -1.631 56.377 58.100 -0.154 0.000 1.046 103 Y CB 0.845 39.218 38.460 -0.146 0.000 1.316 103 Y HN -0.225 nan 8.280 nan 0.000 0.457 104 L N 2.400 123.528 121.223 -0.158 0.000 2.334 104 L HA 0.417 4.756 4.340 -0.000 0.000 0.275 104 L C -0.066 176.743 176.870 -0.102 0.000 1.036 104 L CA -0.480 54.226 54.840 -0.222 0.000 0.807 104 L CB 1.578 43.511 42.059 -0.210 0.000 1.231 104 L HN 0.820 nan 8.230 nan 0.000 0.438 105 D N 1.063 121.285 120.400 -0.297 0.000 2.149 105 D HA 0.030 4.670 4.640 -0.000 0.000 0.201 105 D C -0.336 175.703 176.300 -0.436 0.000 0.972 105 D CA 1.136 54.838 54.000 -0.496 0.000 0.835 105 D CB 0.293 40.338 40.800 -1.258 0.000 0.966 105 D HN 0.078 nan 8.370 nan 0.000 0.476 106 L N -0.435 120.611 121.223 -0.295 0.000 2.505 106 L HA 0.400 4.740 4.340 -0.000 0.000 0.266 106 L C -2.208 174.710 176.870 0.079 0.000 0.954 106 L CA -1.067 53.742 54.840 -0.051 0.000 0.852 106 L CB 1.696 43.816 42.059 0.103 0.000 1.282 106 L HN -0.157 nan 8.230 nan 0.000 0.403 107 Y N 5.144 125.395 120.300 -0.082 0.000 2.350 107 Y HA 0.729 5.279 4.550 -0.001 0.000 0.338 107 Y C -1.418 174.447 175.900 -0.058 0.000 0.961 107 Y CA -0.997 57.053 58.100 -0.083 0.000 1.100 107 Y CB 1.500 39.892 38.460 -0.112 0.000 1.179 107 Y HN 0.567 nan 8.280 nan 0.000 0.454 108 L N 6.641 127.712 121.223 -0.254 0.000 2.325 108 L HA 0.527 4.867 4.340 -0.000 0.000 0.278 108 L C -0.381 176.284 176.870 -0.343 0.000 1.023 108 L CA -1.059 53.643 54.840 -0.229 0.000 0.811 108 L CB 1.948 43.904 42.059 -0.172 0.000 1.249 108 L HN 0.531 nan 8.230 nan 0.000 0.431 109 I N 2.668 123.126 120.570 -0.186 0.000 2.436 109 I HA -0.038 4.131 4.170 -0.000 0.000 0.289 109 I C 1.330 177.457 176.117 0.015 0.000 1.083 109 I CA -0.127 61.118 61.300 -0.092 0.000 1.372 109 I CB 0.527 38.543 38.000 0.027 0.000 1.408 109 I HN 0.662 nan 8.210 nan 0.000 0.516 110 H N 6.487 125.513 119.070 -0.073 0.000 2.326 110 H HA -0.025 4.531 4.556 -0.000 0.000 0.301 110 H C -0.527 174.597 175.328 -0.339 0.000 1.081 110 H CA 1.499 57.473 56.048 -0.124 0.000 1.334 110 H CB 0.275 30.090 29.762 0.088 0.000 1.385 110 H HN 0.531 nan 8.280 nan 0.000 0.504 111 W N -0.764 120.584 121.300 0.081 0.000 3.107 111 W HA 0.280 4.940 4.660 -0.000 0.000 0.331 111 W C -1.515 174.959 176.519 -0.076 0.000 1.204 111 W CA -1.909 55.389 57.345 -0.079 0.000 1.184 111 W CB 1.266 30.495 29.460 -0.384 0.000 1.421 111 W HN -0.136 nan 8.180 nan 0.000 0.544 112 P HA -0.062 nan 4.420 nan 0.000 0.226 112 P C 0.574 177.764 177.300 -0.183 0.000 1.153 112 P CA 1.056 63.930 63.100 -0.376 0.000 0.777 112 P CB -0.106 31.008 31.700 -0.978 0.000 0.794 113 T N -1.503 112.839 114.554 -0.354 0.000 2.779 113 T HA 0.514 4.863 4.350 -0.000 0.000 0.296 113 T C 0.710 174.892 174.700 -0.863 0.000 0.938 113 T CA -0.672 60.994 62.100 -0.723 0.000 1.119 113 T CB 1.068 69.349 68.868 -0.978 0.000 0.891 113 T HN 0.025 nan 8.240 nan 0.000 0.526 114 G N 2.659 111.157 108.800 -0.503 0.000 2.377 114 G HA2 0.575 4.535 3.960 -0.000 0.000 0.299 114 G HA3 0.575 4.535 3.960 -0.000 0.000 0.299 114 G C -0.932 173.915 174.900 -0.088 0.000 1.150 114 G CA -0.671 44.040 45.100 -0.648 0.000 0.847 114 G HN 0.579 nan 8.290 nan 0.000 0.501 115 F N -0.030 119.701 119.950 -0.365 0.000 2.541 115 F HA 0.511 5.038 4.527 -0.000 0.000 0.331 115 F C 0.727 176.433 175.800 -0.157 0.000 1.057 115 F CA -2.129 55.742 58.000 -0.215 0.000 0.975 115 F CB 1.689 40.524 39.000 -0.275 0.000 1.246 115 F HN 0.377 nan 8.300 nan 0.000 0.484 116 K N 3.549 124.020 120.400 0.119 0.000 2.511 116 K HA 0.068 4.388 4.320 -0.000 0.000 0.280 116 K C -2.468 174.145 176.600 0.021 0.000 1.008 116 K CA -0.992 55.321 56.287 0.044 0.000 1.050 116 K CB 0.137 32.653 32.500 0.026 0.000 0.889 116 K HN 0.172 nan 8.250 nan 0.000 0.484 117 P HA 0.155 nan 4.420 nan 0.000 0.271 117 P C -0.198 177.092 177.300 -0.015 0.000 1.216 117 P CA -0.080 62.988 63.100 -0.053 0.000 0.776 117 P CB 1.259 32.938 31.700 -0.034 0.000 0.881 118 G N 1.892 110.678 108.800 -0.023 0.000 2.336 118 G HA2 0.116 4.076 3.960 -0.000 0.000 0.286 118 G HA3 0.116 4.076 3.960 -0.000 0.000 0.286 118 G C -0.154 174.774 174.900 0.048 0.000 1.269 118 G CA -0.609 44.505 45.100 0.023 0.000 0.873 118 G HN 0.232 nan 8.290 nan 0.000 0.494 119 K N 0.252 120.677 120.400 0.043 0.000 2.314 119 K HA 0.228 4.548 4.320 -0.000 0.000 0.198 119 K C 0.508 177.073 176.600 -0.059 0.000 1.045 119 K CA 0.496 56.796 56.287 0.022 0.000 0.988 119 K CB 0.277 32.779 32.500 0.004 0.000 0.783 119 K HN 0.311 nan 8.250 nan 0.000 0.484 120 E N 0.559 120.758 120.200 -0.002 0.000 2.289 120 E HA 0.020 4.370 4.350 -0.000 0.000 0.278 120 E C 0.287 177.015 176.600 0.213 0.000 1.032 120 E CA -0.081 56.330 56.400 0.018 0.000 0.854 120 E CB 0.478 30.224 29.700 0.077 0.000 1.046 120 E HN 0.008 nan 8.360 nan 0.000 0.409 121 F N 0.856 120.955 119.950 0.248 0.000 2.234 121 F HA -0.021 4.505 4.527 -0.000 0.000 0.299 121 F C 1.044 177.114 175.800 0.450 0.000 1.087 121 F CA 0.589 58.804 58.000 0.358 0.000 1.340 121 F CB -0.130 38.920 39.000 0.083 0.000 1.031 121 F HN 0.304 nan 8.300 nan 0.000 0.500 122 F N 1.921 122.155 119.950 0.473 0.000 2.453 122 F HA 0.350 4.877 4.527 -0.001 0.000 0.358 122 F C -2.229 173.589 175.800 0.030 0.000 1.129 122 F CA -2.924 55.201 58.000 0.208 0.000 1.200 122 F CB 0.217 39.292 39.000 0.125 0.000 1.431 122 F HN -0.267 nan 8.300 nan 0.000 0.503 123 P HA 0.188 nan 4.420 nan 0.000 0.271 123 P C -0.713 176.580 177.300 -0.012 0.000 1.216 123 P CA 0.115 63.244 63.100 0.050 0.000 0.771 123 P CB 1.525 33.248 31.700 0.038 0.000 0.864 124 L N 2.662 123.887 121.223 0.002 0.000 2.342 124 L HA 0.378 4.717 4.340 -0.000 0.000 0.271 124 L C 0.938 177.795 176.870 -0.022 0.000 1.008 124 L CA -1.007 53.820 54.840 -0.020 0.000 0.818 124 L CB 1.570 43.624 42.059 -0.009 0.000 1.296 124 L HN 0.376 nan 8.230 nan 0.000 0.427 125 D N -0.035 120.346 120.400 -0.032 0.000 2.440 125 D HA 0.064 4.703 4.640 -0.000 0.000 0.269 125 D C 0.700 176.988 176.300 -0.021 0.000 1.249 125 D CA -0.411 53.573 54.000 -0.026 0.000 1.055 125 D CB 0.449 41.229 40.800 -0.033 0.000 1.104 125 D HN 0.589 nan 8.370 nan 0.000 0.561 126 E N -0.967 119.222 120.200 -0.019 0.000 2.274 126 E HA -0.054 4.296 4.350 -0.000 0.000 0.194 126 E C 1.263 177.852 176.600 -0.018 0.000 0.996 126 E CA 0.902 57.292 56.400 -0.016 0.000 0.840 126 E CB -0.574 29.118 29.700 -0.013 0.000 0.772 126 E HN 0.238 nan 8.360 nan 0.000 0.491 127 S N -0.018 115.668 115.700 -0.023 0.000 2.593 127 S HA 0.300 4.770 4.470 -0.000 0.000 0.217 127 S C 1.442 176.025 174.600 -0.029 0.000 0.966 127 S CA 0.248 58.433 58.200 -0.025 0.000 0.914 127 S CB 0.047 63.230 63.200 -0.028 0.000 0.776 127 S HN 0.628 nan 8.310 nan 0.000 0.523 128 G N 2.151 110.934 108.800 -0.029 0.000 2.143 128 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.248 128 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.248 128 G C -0.280 174.594 174.900 -0.044 0.000 0.991 128 G CA -0.275 44.806 45.100 -0.032 0.000 0.689 128 G HN 0.459 nan 8.290 nan 0.000 0.522 129 N N -0.606 118.063 118.700 -0.051 0.000 2.508 129 N HA 0.516 5.256 4.740 -0.000 0.000 0.285 129 N C 0.435 175.893 175.510 -0.085 0.000 1.144 129 N CA -0.527 52.483 53.050 -0.068 0.000 0.978 129 N CB 1.604 40.052 38.487 -0.065 0.000 1.180 129 N HN 0.050 nan 8.380 nan 0.000 0.484 130 V N 1.461 121.302 119.914 -0.122 0.000 2.521 130 V HA 0.045 4.165 4.120 -0.000 0.000 0.286 130 V C 0.233 176.216 176.094 -0.186 0.000 1.034 130 V CA -0.441 61.733 62.300 -0.209 0.000 1.045 130 V CB 0.785 32.381 31.823 -0.379 0.000 0.974 130 V HN 0.287 nan 8.190 nan 0.000 0.480 131 V N 9.272 129.088 119.914 -0.162 0.000 2.405 131 V HA 0.216 4.336 4.120 -0.000 0.000 0.264 131 V C -1.616 174.441 176.094 -0.061 0.000 1.048 131 V CA -1.232 61.012 62.300 -0.094 0.000 0.966 131 V CB 0.892 32.684 31.823 -0.052 0.000 1.015 131 V HN 0.778 nan 8.190 nan 0.000 0.477 132 P HA 0.206 nan 4.420 nan 0.000 0.276 132 P C -0.308 177.007 177.300 0.026 0.000 1.244 132 P CA -0.231 62.891 63.100 0.037 0.000 0.801 132 P CB 1.403 32.970 31.700 -0.222 0.000 1.006 133 S N 0.274 116.019 115.700 0.074 0.000 2.610 133 S HA 0.200 4.670 4.470 -0.000 0.000 0.273 133 S C 0.834 175.437 174.600 0.005 0.000 1.274 133 S CA -0.479 57.739 58.200 0.030 0.000 1.023 133 S CB 0.056 63.272 63.200 0.027 0.000 0.962 133 S HN 0.493 nan 8.310 nan 0.000 0.523 134 D N 1.091 121.492 120.400 0.001 0.000 2.340 134 D HA 0.041 4.681 4.640 -0.000 0.000 0.220 134 D C 0.965 177.278 176.300 0.022 0.000 1.039 134 D CA 0.083 54.079 54.000 -0.006 0.000 0.866 134 D CB -0.987 39.807 40.800 -0.010 0.000 0.913 134 D HN 0.534 nan 8.370 nan 0.000 0.523 135 T N -0.693 113.889 114.554 0.047 0.000 2.855 135 T HA 0.104 4.454 4.350 -0.000 0.000 0.322 135 T C 0.482 175.235 174.700 0.088 0.000 1.088 135 T CA -0.647 61.498 62.100 0.075 0.000 1.104 135 T CB 0.730 69.666 68.868 0.114 0.000 0.996 135 T HN 0.415 nan 8.240 nan 0.000 0.549 136 N N 1.022 119.775 118.700 0.090 0.000 2.545 136 N HA 0.316 5.056 4.740 -0.000 0.000 0.289 136 N C 0.838 176.413 175.510 0.108 0.000 1.279 136 N CA -1.069 52.033 53.050 0.086 0.000 0.824 136 N CB 1.655 40.175 38.487 0.054 0.000 1.395 136 N HN 0.500 nan 8.380 nan 0.000 0.526 137 I N 0.288 120.913 120.570 0.092 0.000 2.286 137 I HA -0.213 3.956 4.170 -0.000 0.000 0.248 137 I C 2.137 178.356 176.117 0.170 0.000 1.115 137 I CA 1.055 62.433 61.300 0.130 0.000 1.392 137 I CB -0.100 37.952 38.000 0.086 0.000 1.065 137 I HN 0.445 nan 8.210 nan 0.000 0.418 138 L N -0.155 121.145 121.223 0.129 0.000 2.109 138 L HA -0.165 4.175 4.340 -0.000 0.000 0.207 138 L C 1.987 178.958 176.870 0.168 0.000 1.086 138 L CA 0.998 55.929 54.840 0.152 0.000 0.760 138 L CB -0.595 41.520 42.059 0.094 0.000 0.910 138 L HN 0.243 nan 8.230 nan 0.000 0.437 139 D N -0.535 119.937 120.400 0.120 0.000 2.144 139 D HA -0.123 4.517 4.640 -0.000 0.000 0.200 139 D C 2.123 178.479 176.300 0.092 0.000 0.978 139 D CA 1.402 55.459 54.000 0.096 0.000 0.833 139 D CB -0.067 40.778 40.800 0.074 0.000 0.961 139 D HN 0.224 nan 8.370 nan 0.000 0.470 140 T N 0.128 114.742 114.554 0.099 0.000 2.821 140 T HA -0.135 4.215 4.350 -0.000 0.000 0.267 140 T C 1.640 176.390 174.700 0.083 0.000 1.046 140 T CA 0.459 62.584 62.100 0.041 0.000 1.139 140 T CB -0.171 68.648 68.868 -0.081 0.000 0.871 140 T HN 0.361 nan 8.240 nan 0.000 0.454 141 W N 1.851 123.141 121.300 -0.016 0.000 2.358 141 W HA -0.111 4.548 4.660 -0.001 0.000 0.303 141 W C 2.525 179.054 176.519 0.017 0.000 1.208 141 W CA 1.066 58.409 57.345 -0.004 0.000 1.274 141 W CB -0.299 29.168 29.460 0.012 0.000 1.138 141 W HN 0.290 nan 8.180 nan 0.000 0.515 142 A N 0.856 123.716 122.820 0.066 0.000 1.933 142 A HA -0.126 4.194 4.320 -0.000 0.000 0.218 142 A C 2.106 179.641 177.584 -0.082 0.000 1.175 142 A CA 2.532 54.558 52.037 -0.017 0.000 0.628 142 A CB -1.274 17.753 19.000 0.047 0.000 0.814 142 A HN 0.298 nan 8.150 nan 0.000 0.444 143 A N -0.724 122.061 122.820 -0.059 0.000 1.902 143 A HA -0.143 4.177 4.320 -0.000 0.000 0.217 143 A C 2.194 179.703 177.584 -0.125 0.000 1.181 143 A CA 1.968 53.967 52.037 -0.063 0.000 0.623 143 A CB -0.485 18.502 19.000 -0.021 0.000 0.818 143 A HN 0.452 nan 8.150 nan 0.000 0.443 144 M N -0.477 118.986 119.600 -0.228 0.000 2.117 144 M HA -0.141 4.339 4.480 -0.000 0.000 0.262 144 M C 1.903 177.976 176.300 -0.379 0.000 1.065 144 M CA 1.472 56.575 55.300 -0.327 0.000 1.114 144 M CB -1.501 30.762 32.600 -0.562 0.000 1.361 144 M HN 0.530 nan 8.290 nan 0.000 0.408 145 E N 0.452 120.382 120.200 -0.450 0.000 2.130 145 E HA -0.247 4.103 4.350 -0.000 0.000 0.196 145 E C 1.843 178.423 176.600 -0.033 0.000 0.998 145 E CA 1.605 57.902 56.400 -0.172 0.000 0.806 145 E CB -0.206 29.436 29.700 -0.096 0.000 0.738 145 E HN 0.663 nan 8.360 nan 0.000 0.459 146 E N 0.671 120.828 120.200 -0.071 0.000 2.358 146 E HA -0.153 4.197 4.350 -0.000 0.000 0.195 146 E C 1.853 178.413 176.600 -0.067 0.000 1.010 146 E CA 0.262 56.639 56.400 -0.037 0.000 0.856 146 E CB 0.071 29.751 29.700 -0.032 0.000 0.795 146 E HN 0.084 nan 8.360 nan 0.000 0.504 147 L N 0.961 122.121 121.223 -0.105 0.000 2.079 147 L HA -0.153 4.187 4.340 -0.000 0.000 0.210 147 L C 2.397 179.175 176.870 -0.153 0.000 1.081 147 L CA 1.060 55.824 54.840 -0.126 0.000 0.752 147 L CB -0.676 41.302 42.059 -0.135 0.000 0.896 147 L HN 0.139 nan 8.230 nan 0.000 0.433 148 V N -0.701 119.092 119.914 -0.201 0.000 2.307 148 V HA -0.233 3.887 4.120 -0.000 0.000 0.245 148 V C 2.048 178.030 176.094 -0.186 0.000 1.045 148 V CA 1.600 63.725 62.300 -0.292 0.000 1.024 148 V CB -0.563 30.875 31.823 -0.641 0.000 0.651 148 V HN 0.360 nan 8.190 nan 0.000 0.449 149 D N -0.239 120.117 120.400 -0.073 0.000 2.263 149 D HA -0.150 4.490 4.640 -0.000 0.000 0.208 149 D C 2.080 178.356 176.300 -0.040 0.000 0.971 149 D CA 0.945 54.941 54.000 -0.007 0.000 0.867 149 D CB -0.027 40.805 40.800 0.054 0.000 0.929 149 D HN 0.487 nan 8.370 nan 0.000 0.492 150 E N -0.789 119.374 120.200 -0.063 0.000 2.385 150 E HA 0.156 4.505 4.350 -0.000 0.000 0.194 150 E C 1.242 177.797 176.600 -0.076 0.000 1.013 150 E CA 0.548 56.911 56.400 -0.063 0.000 0.866 150 E CB 0.255 29.916 29.700 -0.066 0.000 0.832 150 E HN 0.237 nan 8.360 nan 0.000 0.500 151 G N 0.232 108.973 108.800 -0.100 0.000 2.143 151 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.249 151 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.249 151 G C 0.781 175.625 174.900 -0.093 0.000 0.981 151 G CA 0.466 45.500 45.100 -0.111 0.000 0.665 151 G HN 0.278 nan 8.290 nan 0.000 0.528 152 L N -0.568 120.594 121.223 -0.103 0.000 2.179 152 L HA 0.277 4.617 4.340 -0.000 0.000 0.208 152 L C 1.464 178.271 176.870 -0.105 0.000 1.096 152 L CA 1.540 56.317 54.840 -0.105 0.000 0.779 152 L CB -0.214 41.752 42.059 -0.154 0.000 0.922 152 L HN 0.575 nan 8.230 nan 0.000 0.443 153 V N -4.887 114.949 119.914 -0.130 0.000 3.007 153 V HA 0.401 4.521 4.120 -0.000 0.000 0.311 153 V C 0.383 176.393 176.094 -0.140 0.000 1.120 153 V CA -0.935 61.293 62.300 -0.119 0.000 0.980 153 V CB 2.374 34.102 31.823 -0.158 0.000 1.033 153 V HN -0.088 nan 8.190 nan 0.000 0.429 154 K N 1.973 122.304 120.400 -0.115 0.000 2.166 154 K HA 0.538 4.858 4.320 -0.000 0.000 0.201 154 K C 0.639 177.141 176.600 -0.163 0.000 1.052 154 K CA 1.484 57.675 56.287 -0.159 0.000 0.969 154 K CB 0.409 32.828 32.500 -0.136 0.000 0.761 154 K HN 1.143 nan 8.250 nan 0.000 0.459 155 A N 1.237 123.985 122.820 -0.121 0.000 2.539 155 A HA 0.695 5.015 4.320 -0.000 0.000 0.296 155 A C -0.846 176.711 177.584 -0.046 0.000 1.073 155 A CA -0.888 51.103 52.037 -0.076 0.000 0.700 155 A CB 1.227 20.237 19.000 0.017 0.000 1.296 155 A HN 0.194 nan 8.150 nan 0.000 0.405 156 I N -0.888 119.668 120.570 -0.024 0.000 2.689 156 I HA 0.979 5.149 4.170 -0.000 0.000 0.299 156 I C 0.178 176.410 176.117 0.192 0.000 1.059 156 I CA -0.763 60.538 61.300 0.002 0.000 1.055 156 I CB 2.274 40.119 38.000 -0.259 0.000 1.243 156 I HN 0.856 nan 8.210 nan 0.000 0.425 157 G N 4.202 113.113 108.800 0.186 0.000 2.782 157 G HA2 0.763 4.723 3.960 -0.000 0.000 0.304 157 G HA3 0.763 4.723 3.960 -0.000 0.000 0.304 157 G C -1.144 173.778 174.900 0.036 0.000 1.315 157 G CA -0.889 44.308 45.100 0.161 0.000 0.791 157 G HN 0.946 nan 8.290 nan 0.000 0.519 158 I N -2.846 117.607 120.570 -0.194 0.000 3.145 158 I HA 0.883 5.053 4.170 -0.000 0.000 0.313 158 I C -0.912 175.050 176.117 -0.258 0.000 1.122 158 I CA -1.085 59.932 61.300 -0.472 0.000 0.987 158 I CB 2.232 39.458 38.000 -1.290 0.000 1.236 158 I HN 0.565 nan 8.210 nan 0.000 0.453 159 S N 1.531 117.143 115.700 -0.146 0.000 2.548 159 S HA 0.441 4.911 4.470 -0.000 0.000 0.276 159 S C -0.482 174.161 174.600 0.072 0.000 1.129 159 S CA -0.467 57.715 58.200 -0.029 0.000 0.931 159 S CB 0.749 63.877 63.200 -0.120 0.000 1.068 159 S HN 0.953 nan 8.310 nan 0.000 0.480 160 N N 1.094 119.826 118.700 0.052 0.000 2.725 160 N HA -0.164 4.576 4.740 -0.000 0.000 0.249 160 N C -1.284 174.320 175.510 0.157 0.000 1.103 160 N CA 0.696 53.771 53.050 0.042 0.000 0.707 160 N CB -1.326 36.868 38.487 -0.488 0.000 1.043 160 N HN 0.350 nan 8.380 nan 0.000 0.553 161 F N 1.792 121.707 119.950 -0.058 0.000 2.394 161 F HA 0.285 4.812 4.527 -0.000 0.000 0.340 161 F C 1.432 177.217 175.800 -0.023 0.000 1.105 161 F CA -1.565 56.392 58.000 -0.071 0.000 1.124 161 F CB 0.533 39.486 39.000 -0.078 0.000 1.145 161 F HN 0.090 nan 8.300 nan 0.000 0.505 162 N N 2.662 121.373 118.700 0.019 0.000 2.379 162 N HA 0.000 4.740 4.740 -0.000 0.000 0.260 162 N C 1.240 176.714 175.510 -0.060 0.000 1.254 162 N CA -0.405 52.654 53.050 0.015 0.000 0.958 162 N CB 0.460 38.919 38.487 -0.047 0.000 1.208 162 N HN 0.769 nan 8.380 nan 0.000 0.532 163 H N 0.176 119.057 119.070 -0.315 0.000 2.421 163 H HA -0.053 4.503 4.556 -0.000 0.000 0.298 163 H C 1.632 176.656 175.328 -0.507 0.000 1.087 163 H CA 1.091 56.778 56.048 -0.601 0.000 1.330 163 H CB -0.247 28.879 29.762 -1.059 0.000 1.388 163 H HN 0.554 nan 8.280 nan 0.000 0.526 164 L N 0.493 121.103 121.223 -1.020 0.000 2.109 164 L HA -0.141 4.198 4.340 -0.000 0.000 0.207 164 L C 2.934 179.615 176.870 -0.315 0.000 1.086 164 L CA 1.124 55.545 54.840 -0.699 0.000 0.760 164 L CB -0.331 41.364 42.059 -0.608 0.000 0.910 164 L HN 0.283 nan 8.230 nan 0.000 0.437 165 Q N -0.687 118.975 119.800 -0.230 0.000 2.119 165 Q HA -0.153 4.187 4.340 -0.000 0.000 0.201 165 Q C 2.341 178.389 176.000 0.080 0.000 0.972 165 Q CA 1.278 57.025 55.803 -0.094 0.000 0.847 165 Q CB -0.081 28.531 28.738 -0.209 0.000 0.903 165 Q HN 0.348 nan 8.270 nan 0.000 0.433 166 V N 1.218 121.188 119.914 0.093 0.000 2.295 166 V HA -0.237 3.883 4.120 -0.000 0.000 0.246 166 V C 2.192 178.312 176.094 0.044 0.000 1.049 166 V CA 1.630 63.986 62.300 0.092 0.000 1.024 166 V CB -0.534 31.428 31.823 0.233 0.000 0.648 166 V HN 0.320 nan 8.190 nan 0.000 0.447 167 E N -0.291 119.933 120.200 0.039 0.000 2.086 167 E HA -0.328 4.021 4.350 -0.000 0.000 0.200 167 E C 2.145 178.731 176.600 -0.024 0.000 1.012 167 E CA 2.164 58.586 56.400 0.036 0.000 0.812 167 E CB -0.380 29.281 29.700 -0.064 0.000 0.743 167 E HN 0.592 nan 8.360 nan 0.000 0.453 168 M N 0.178 119.743 119.600 -0.058 0.000 2.106 168 M HA -0.212 4.268 4.480 -0.000 0.000 0.259 168 M C 2.142 178.402 176.300 -0.067 0.000 1.068 168 M CA 1.516 56.783 55.300 -0.055 0.000 1.100 168 M CB -0.067 32.500 32.600 -0.054 0.000 1.351 168 M HN 0.043 nan 8.290 nan 0.000 0.404 169 I N -0.062 120.435 120.570 -0.122 0.000 2.286 169 I HA -0.279 3.891 4.170 -0.000 0.000 0.245 169 I C 2.083 178.083 176.117 -0.194 0.000 1.104 169 I CA 0.872 62.017 61.300 -0.258 0.000 1.397 169 I CB -0.341 37.307 38.000 -0.586 0.000 1.072 169 I HN 0.324 nan 8.210 nan 0.000 0.417 170 L N 0.679 121.823 121.223 -0.132 0.000 2.191 170 L HA -0.184 4.156 4.340 -0.000 0.000 0.212 170 L C 1.381 178.232 176.870 -0.032 0.000 1.103 170 L CA 1.061 55.860 54.840 -0.068 0.000 0.769 170 L CB -0.586 41.460 42.059 -0.021 0.000 0.908 170 L HN 0.365 nan 8.230 nan 0.000 0.438 171 N N -0.206 118.478 118.700 -0.027 0.000 2.230 171 N HA 0.011 4.750 4.740 -0.000 0.000 0.202 171 N C 0.383 175.888 175.510 -0.008 0.000 1.119 171 N CA 0.140 53.183 53.050 -0.011 0.000 0.851 171 N CB 0.261 38.744 38.487 -0.007 0.000 0.990 171 N HN 0.240 nan 8.380 nan 0.000 0.497 172 K N 3.121 123.514 120.400 -0.012 0.000 2.436 172 K HA 0.060 4.379 4.320 -0.000 0.000 0.282 172 K C -2.260 174.351 176.600 0.019 0.000 1.044 172 K CA -1.067 55.227 56.287 0.011 0.000 1.028 172 K CB 0.510 33.029 32.500 0.031 0.000 0.919 172 K HN -0.056 nan 8.250 nan 0.000 0.474 173 P HA -0.003 nan 4.420 nan 0.000 0.263 173 P C 0.310 177.621 177.300 0.019 0.000 1.195 173 P CA 0.624 63.733 63.100 0.014 0.000 0.762 173 P CB 0.560 32.267 31.700 0.012 0.000 0.799 174 G N 2.766 111.571 108.800 0.008 0.000 2.143 174 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.248 174 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.248 174 G C 0.083 174.986 174.900 0.005 0.000 0.991 174 G CA -0.407 44.693 45.100 0.001 0.000 0.689 174 G HN 0.604 nan 8.290 nan 0.000 0.522 175 L N 0.127 121.365 121.223 0.025 0.000 2.628 175 L HA 0.154 4.493 4.340 -0.000 0.000 0.274 175 L C 1.447 178.310 176.870 -0.013 0.000 1.209 175 L CA 1.560 56.435 54.840 0.058 0.000 0.930 175 L CB 0.796 42.887 42.059 0.053 0.000 1.183 175 L HN 0.443 nan 8.230 nan 0.000 0.492 176 K N 4.242 124.603 120.400 -0.065 0.000 2.240 176 K HA 0.054 4.373 4.320 -0.000 0.000 0.202 176 K C -0.578 175.704 176.600 -0.530 0.000 1.053 176 K CA 0.342 56.417 56.287 -0.353 0.000 0.973 176 K CB 0.353 32.548 32.500 -0.509 0.000 0.924 176 K HN 0.469 nan 8.250 nan 0.000 0.477 177 Y N 1.932 122.328 120.300 0.159 0.000 2.328 177 Y HA 0.340 4.890 4.550 -0.001 0.000 0.336 177 Y C -0.486 175.630 175.900 0.360 0.000 0.960 177 Y CA -1.096 57.114 58.100 0.183 0.000 1.134 177 Y CB 1.434 39.945 38.460 0.086 0.000 1.166 177 Y HN -0.210 nan 8.280 nan 0.000 0.464 178 K N 4.742 125.353 120.400 0.352 0.000 2.436 178 K HA 0.152 4.472 4.320 -0.000 0.000 0.275 178 K C -2.453 174.345 176.600 0.330 0.000 0.999 178 K CA -1.540 54.891 56.287 0.239 0.000 0.980 178 K CB 0.227 32.793 32.500 0.111 0.000 0.919 178 K HN 0.323 nan 8.250 nan 0.000 0.484 179 P HA -0.107 nan 4.420 nan 0.000 0.261 179 P C -0.470 176.883 177.300 0.089 0.000 1.183 179 P CA 0.356 63.518 63.100 0.104 0.000 0.761 179 P CB 0.784 32.336 31.700 -0.246 0.000 0.785 180 A N 3.600 126.497 122.820 0.128 0.000 1.975 180 A HA 0.147 4.467 4.320 -0.000 0.000 0.215 180 A C 0.656 178.268 177.584 0.047 0.000 1.170 180 A CA 1.224 53.312 52.037 0.084 0.000 0.656 180 A CB 0.098 19.160 19.000 0.103 0.000 0.821 180 A HN 0.430 nan 8.150 nan 0.000 0.449 181 V N 0.003 119.939 119.914 0.037 0.000 2.851 181 V HA 0.265 4.385 4.120 -0.000 0.000 0.307 181 V C -1.114 174.970 176.094 -0.018 0.000 1.129 181 V CA -0.864 61.449 62.300 0.021 0.000 0.932 181 V CB 1.910 33.766 31.823 0.055 0.000 1.024 181 V HN 0.496 nan 8.190 nan 0.000 0.426 182 N N 3.214 121.905 118.700 -0.015 0.000 2.479 182 N HA 0.363 5.103 4.740 -0.000 0.000 0.261 182 N C -0.723 174.800 175.510 0.021 0.000 0.979 182 N CA -0.438 52.598 53.050 -0.024 0.000 0.930 182 N CB 1.437 39.925 38.487 0.001 0.000 1.172 182 N HN 0.802 nan 8.380 nan 0.000 0.499 183 Q N 5.475 125.298 119.800 0.038 0.000 2.296 183 Q HA 0.400 4.740 4.340 -0.000 0.000 0.257 183 Q C -0.747 175.342 176.000 0.148 0.000 0.942 183 Q CA -0.447 55.420 55.803 0.107 0.000 0.939 183 Q CB 0.654 29.470 28.738 0.130 0.000 1.198 183 Q HN 0.670 nan 8.270 nan 0.000 0.429 184 I N -0.398 120.200 120.570 0.047 0.000 3.074 184 I HA 0.541 4.711 4.170 -0.000 0.000 0.310 184 I C -0.756 174.933 176.117 -0.713 0.000 1.153 184 I CA -1.252 59.940 61.300 -0.180 0.000 0.993 184 I CB 2.067 40.012 38.000 -0.091 0.000 1.237 184 I HN 0.516 nan 8.210 nan 0.000 0.443 185 E N 2.259 121.781 120.200 -1.129 0.000 2.360 185 E HA 0.346 4.696 4.350 -0.000 0.000 0.269 185 E C -1.553 174.743 176.600 -0.505 0.000 1.022 185 E CA -0.199 55.565 56.400 -1.060 0.000 0.887 185 E CB 1.114 30.402 29.700 -0.686 0.000 0.990 185 E HN 0.735 nan 8.360 nan 0.000 0.426 186 C N 6.646 125.732 119.300 -0.357 0.000 2.989 186 C HA 0.467 4.926 4.460 -0.000 0.000 0.397 186 C C -1.390 173.542 174.990 -0.098 0.000 1.022 186 C CA -0.342 58.505 59.018 -0.284 0.000 1.232 186 C CB 0.323 27.953 27.740 -0.183 0.000 1.638 186 C HN 1.002 nan 8.230 nan 0.000 0.534 187 H N 2.277 121.418 119.070 0.119 0.000 2.883 187 H HA 0.377 4.932 4.556 -0.001 0.000 0.277 187 H C -2.794 172.691 175.328 0.262 0.000 1.451 187 H CA -1.008 55.157 56.048 0.194 0.000 1.157 187 H CB 0.418 30.263 29.762 0.139 0.000 1.851 187 H HN 0.104 nan 8.280 nan 0.000 0.566 188 P HA -0.081 nan 4.420 nan 0.000 0.225 188 P C 0.621 178.175 177.300 0.424 0.000 1.148 188 P CA 1.294 64.540 63.100 0.243 0.000 0.779 188 P CB -0.081 31.605 31.700 -0.024 0.000 0.780 189 Y N -1.754 118.879 120.300 0.555 0.000 2.500 189 Y HA 0.318 4.867 4.550 -0.000 0.000 0.270 189 Y C 1.071 177.199 175.900 0.381 0.000 1.134 189 Y CA -0.474 57.914 58.100 0.480 0.000 1.293 189 Y CB -0.215 38.584 38.460 0.566 0.000 1.063 189 Y HN -0.132 nan 8.280 nan 0.000 0.534 190 L N 0.370 121.770 121.223 0.295 0.000 2.492 190 L HA 0.290 4.629 4.340 -0.000 0.000 0.259 190 L C 0.864 177.689 176.870 -0.075 0.000 1.229 190 L CA 0.055 54.902 54.840 0.010 0.000 0.903 190 L CB 0.339 42.268 42.059 -0.216 0.000 1.114 190 L HN 0.055 nan 8.230 nan 0.000 0.494 191 T N -1.897 112.685 114.554 0.048 0.000 3.043 191 T HA 0.015 4.365 4.350 -0.000 0.000 0.263 191 T C 0.651 175.335 174.700 -0.028 0.000 1.094 191 T CA 0.633 62.762 62.100 0.048 0.000 1.127 191 T CB -0.159 68.783 68.868 0.124 0.000 0.905 191 T HN 0.578 nan 8.240 nan 0.000 0.490 192 Q N 0.294 120.073 119.800 -0.035 0.000 2.487 192 Q HA -0.212 4.128 4.340 -0.000 0.000 0.279 192 Q C 0.571 176.539 176.000 -0.054 0.000 1.228 192 Q CA 0.996 56.771 55.803 -0.046 0.000 0.873 192 Q CB -2.031 26.665 28.738 -0.070 0.000 1.260 192 Q HN 0.777 nan 8.270 nan 0.000 0.471 193 E N 0.462 120.624 120.200 -0.063 0.000 2.150 193 E HA -0.143 4.207 4.350 -0.000 0.000 0.193 193 E C 1.662 178.186 176.600 -0.126 0.000 0.985 193 E CA 1.094 57.445 56.400 -0.082 0.000 0.814 193 E CB 0.077 29.736 29.700 -0.069 0.000 0.752 193 E HN 0.366 nan 8.360 nan 0.000 0.466 194 K N 0.299 120.575 120.400 -0.207 0.000 2.076 194 K HA -0.078 4.242 4.320 -0.000 0.000 0.204 194 K C 2.058 178.515 176.600 -0.239 0.000 1.051 194 K CA 0.461 56.489 56.287 -0.433 0.000 0.949 194 K CB -0.016 31.928 32.500 -0.925 0.000 0.726 194 K HN 0.001 nan 8.250 nan 0.000 0.443 195 L N 1.356 122.577 121.223 -0.003 0.000 2.156 195 L HA -0.034 4.306 4.340 -0.000 0.000 0.208 195 L C 1.732 178.705 176.870 0.172 0.000 1.095 195 L CA 1.423 56.405 54.840 0.238 0.000 0.770 195 L CB -0.136 42.060 42.059 0.229 0.000 0.914 195 L HN 0.146 nan 8.230 nan 0.000 0.439 196 I N -0.816 119.784 120.570 0.050 0.000 2.286 196 I HA -0.287 3.883 4.170 -0.000 0.000 0.245 196 I C 2.532 178.652 176.117 0.005 0.000 1.104 196 I CA 1.390 62.697 61.300 0.012 0.000 1.397 196 I CB -0.278 37.694 38.000 -0.046 0.000 1.072 196 I HN 0.458 nan 8.210 nan 0.000 0.417 197 Q N 0.677 120.470 119.800 -0.012 0.000 2.096 197 Q HA -0.298 4.042 4.340 -0.000 0.000 0.204 197 Q C 2.354 178.365 176.000 0.019 0.000 0.982 197 Q CA 2.012 57.803 55.803 -0.021 0.000 0.850 197 Q CB -0.407 28.300 28.738 -0.052 0.000 0.901 197 Q HN 0.558 nan 8.270 nan 0.000 0.422 198 Y N 0.619 120.918 120.300 -0.002 0.000 2.089 198 Y HA -0.274 4.276 4.550 -0.000 0.000 0.282 198 Y C 2.337 178.269 175.900 0.054 0.000 1.139 198 Y CA 1.895 60.035 58.100 0.067 0.000 1.123 198 Y CB -0.740 37.838 38.460 0.197 0.000 0.980 198 Y HN 0.306 nan 8.280 nan 0.000 0.493 199 C N 0.670 119.967 119.300 -0.004 0.000 2.429 199 C HA -0.199 4.261 4.460 -0.000 0.000 0.277 199 C C 2.614 177.521 174.990 -0.139 0.000 1.262 199 C CA 1.418 60.380 59.018 -0.094 0.000 1.733 199 C CB -1.229 26.545 27.740 0.055 0.000 2.010 199 C HN 0.638 nan 8.230 nan 0.000 0.483 200 Q N 0.950 120.697 119.800 -0.089 0.000 2.167 200 Q HA -0.154 4.185 4.340 -0.000 0.000 0.202 200 Q C 2.398 178.335 176.000 -0.106 0.000 0.970 200 Q CA 1.846 57.599 55.803 -0.083 0.000 0.855 200 Q CB -0.221 28.479 28.738 -0.063 0.000 0.911 200 Q HN 0.872 nan 8.270 nan 0.000 0.438 201 S N 0.275 115.892 115.700 -0.140 0.000 2.423 201 S HA -0.054 4.415 4.470 -0.000 0.000 0.231 201 S C 1.534 176.032 174.600 -0.171 0.000 1.014 201 S CA 0.692 58.807 58.200 -0.141 0.000 0.965 201 S CB 0.107 63.223 63.200 -0.140 0.000 0.785 201 S HN 0.101 nan 8.310 nan 0.000 0.495 202 K N 0.805 121.059 120.400 -0.242 0.000 2.374 202 K HA 0.304 4.624 4.320 -0.000 0.000 0.196 202 K C 1.288 177.813 176.600 -0.125 0.000 1.023 202 K CA 0.532 56.691 56.287 -0.214 0.000 1.103 202 K CB -0.236 32.068 32.500 -0.327 0.000 0.848 202 K HN 0.579 nan 8.250 nan 0.000 0.528 203 G N 1.950 110.689 108.800 -0.101 0.000 2.143 203 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.248 203 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.248 203 G C 0.063 174.934 174.900 -0.048 0.000 0.991 203 G CA -0.036 45.027 45.100 -0.061 0.000 0.689 203 G HN 0.308 nan 8.290 nan 0.000 0.522 204 I N 1.007 121.539 120.570 -0.063 0.000 2.325 204 I HA 0.324 4.494 4.170 -0.000 0.000 0.291 204 I C 0.950 177.048 176.117 -0.033 0.000 1.019 204 I CA -0.967 60.308 61.300 -0.041 0.000 1.302 204 I CB 1.559 39.530 38.000 -0.048 0.000 1.401 204 I HN -0.112 nan 8.210 nan 0.000 0.485 205 V N 7.631 127.533 119.914 -0.020 0.000 2.637 205 V HA 0.088 4.208 4.120 -0.000 0.000 0.296 205 V C 0.302 176.389 176.094 -0.011 0.000 1.046 205 V CA -0.306 61.981 62.300 -0.022 0.000 1.066 205 V CB 1.408 33.217 31.823 -0.023 0.000 0.968 205 V HN 0.369 nan 8.190 nan 0.000 0.483 206 V N 4.445 124.349 119.914 -0.017 0.000 2.394 206 V HA 0.369 4.488 4.120 -0.000 0.000 0.282 206 V C 0.325 176.418 176.094 -0.001 0.000 1.031 206 V CA -0.288 62.007 62.300 -0.008 0.000 0.881 206 V CB 1.895 33.704 31.823 -0.022 0.000 0.982 206 V HN 0.978 nan 8.190 nan 0.000 0.451 207 T N 4.478 119.049 114.554 0.029 0.000 2.771 207 T HA 0.586 4.935 4.350 -0.000 0.000 0.281 207 T C 0.140 174.873 174.700 0.055 0.000 0.982 207 T CA -0.241 61.896 62.100 0.061 0.000 0.978 207 T CB 1.417 70.360 68.868 0.124 0.000 0.930 207 T HN 0.858 nan 8.240 nan 0.000 0.447 208 A N 4.021 126.861 122.820 0.035 0.000 2.310 208 A HA 0.584 4.904 4.320 -0.000 0.000 0.300 208 A C -0.291 177.369 177.584 0.126 0.000 1.269 208 A CA -0.591 51.452 52.037 0.011 0.000 0.909 208 A CB -0.440 18.549 19.000 -0.018 0.000 1.144 208 A HN 0.824 nan 8.150 nan 0.000 0.540 209 Y N 0.873 121.224 120.300 0.085 0.000 2.488 209 Y HA 0.577 5.127 4.550 -0.000 0.000 0.325 209 Y C 0.591 176.602 175.900 0.186 0.000 1.204 209 Y CA -1.290 56.888 58.100 0.131 0.000 1.229 209 Y CB 0.519 39.059 38.460 0.133 0.000 1.274 209 Y HN 0.726 nan 8.280 nan 0.000 0.493 210 S N 1.479 117.530 115.700 0.585 0.000 3.631 210 S HA -0.131 4.339 4.470 -0.000 0.000 0.366 210 S C -1.701 173.108 174.600 0.348 0.000 0.993 210 S CA 0.634 59.110 58.200 0.461 0.000 1.167 210 S CB -1.292 62.256 63.200 0.580 0.000 0.909 210 S HN 0.856 nan 8.310 nan 0.000 0.478 211 P HA -0.042 nan 4.420 nan 0.000 0.220 211 P C 0.995 178.397 177.300 0.169 0.000 1.148 211 P CA 0.898 64.129 63.100 0.219 0.000 0.803 211 P CB -0.019 31.776 31.700 0.157 0.000 0.782 212 L N -2.074 119.224 121.223 0.125 0.000 2.607 212 L HA 0.373 4.712 4.340 -0.000 0.000 0.228 212 L C 1.551 178.432 176.870 0.018 0.000 1.123 212 L CA 0.552 55.427 54.840 0.058 0.000 0.890 212 L CB -0.732 41.361 42.059 0.056 0.000 1.103 212 L HN 0.074 nan 8.230 nan 0.000 0.468 213 G N -0.325 108.486 108.800 0.017 0.000 2.157 213 G HA2 -0.323 3.636 3.960 -0.000 0.000 0.239 213 G HA3 -0.323 3.636 3.960 -0.000 0.000 0.239 213 G C 0.499 175.476 174.900 0.129 0.000 0.982 213 G CA 0.231 45.328 45.100 -0.006 0.000 0.650 213 G HN 0.293 nan 8.290 nan 0.000 0.527 214 S N -0.145 115.627 115.700 0.120 0.000 3.572 214 S HA -0.128 4.341 4.470 -0.000 0.000 0.394 214 S C -0.026 174.570 174.600 -0.007 0.000 0.923 214 S CA 1.122 59.368 58.200 0.077 0.000 1.291 214 S CB -0.424 62.883 63.200 0.179 0.000 0.914 214 S HN 0.609 nan 8.310 nan 0.000 0.545 215 P HA -0.090 nan 4.420 nan 0.000 0.221 215 P C 0.886 178.124 177.300 -0.104 0.000 1.145 215 P CA 1.576 64.660 63.100 -0.025 0.000 0.795 215 P CB -0.148 31.542 31.700 -0.017 0.000 0.775 216 D N -0.397 119.894 120.400 -0.182 0.000 2.328 216 D HA -0.047 4.593 4.640 -0.000 0.000 0.221 216 D C 0.629 176.663 176.300 -0.443 0.000 1.072 216 D CA -0.269 53.569 54.000 -0.272 0.000 0.850 216 D CB -0.680 39.956 40.800 -0.274 0.000 0.922 216 D HN 0.238 nan 8.370 nan 0.000 0.516 217 R N 1.065 121.254 120.500 -0.519 0.000 2.583 217 R HA 0.085 4.425 4.340 -0.000 0.000 0.274 217 R C -1.559 174.288 176.300 -0.756 0.000 0.998 217 R CA -0.737 54.858 56.100 -0.843 0.000 1.081 217 R CB -0.368 29.365 30.300 -0.944 0.000 0.940 217 R HN -0.116 nan 8.270 nan 0.000 0.413 218 P HA -0.150 nan 4.420 nan 0.000 0.216 218 P C -0.077 177.142 177.300 -0.136 0.000 1.150 218 P CA 1.040 63.967 63.100 -0.288 0.000 0.837 218 P CB -0.147 31.514 31.700 -0.064 0.000 0.786 219 W N -0.705 120.648 121.300 0.088 0.000 2.129 219 W HA 0.636 5.296 4.660 -0.000 0.000 0.349 219 W C 1.320 177.893 176.519 0.091 0.000 1.279 219 W CA -0.389 57.007 57.345 0.086 0.000 1.306 219 W CB -0.587 28.934 29.460 0.101 0.000 1.140 219 W HN -0.118 nan 8.180 nan 0.000 0.613 220 A N 1.652 124.660 122.820 0.314 0.000 1.832 220 A HA -0.101 4.218 4.320 -0.000 0.000 0.214 220 A C 1.322 179.027 177.584 0.202 0.000 1.200 220 A CA 1.413 53.562 52.037 0.188 0.000 0.610 220 A CB -1.002 18.099 19.000 0.168 0.000 0.842 220 A HN 0.678 nan 8.150 nan 0.000 0.444 221 K N -0.963 119.611 120.400 0.289 0.000 3.264 221 K HA -0.169 4.151 4.320 -0.000 0.000 0.267 221 K C -1.904 174.802 176.600 0.177 0.000 0.886 221 K CA 0.796 57.252 56.287 0.282 0.000 0.665 221 K CB -1.465 31.282 32.500 0.412 0.000 1.447 221 K HN 0.385 nan 8.250 nan 0.000 0.464 222 P HA -0.286 nan 4.420 nan 0.000 0.219 222 P C 0.678 178.023 177.300 0.075 0.000 1.161 222 P CA 1.937 65.097 63.100 0.100 0.000 0.909 222 P CB 0.233 31.979 31.700 0.077 0.000 0.793 223 E N -1.116 119.121 120.200 0.061 0.000 3.122 223 E HA 0.109 4.458 4.350 -0.000 0.000 0.367 223 E C 0.782 177.411 176.600 0.048 0.000 0.496 223 E CA -0.182 56.243 56.400 0.041 0.000 1.980 223 E CB -1.410 28.303 29.700 0.022 0.000 2.034 223 E HN -0.031 nan 8.360 nan 0.000 0.508 224 D N 0.103 120.514 120.400 0.019 0.000 3.551 224 D HA -0.146 4.494 4.640 -0.000 0.000 0.248 224 D C -2.303 173.965 176.300 -0.054 0.000 1.937 224 D CA 1.536 55.525 54.000 -0.018 0.000 1.068 224 D CB -1.377 39.420 40.800 -0.005 0.000 0.837 224 D HN 0.343 nan 8.370 nan 0.000 0.985 225 P HA 0.274 nan 4.420 nan 0.000 0.271 225 P C -1.175 176.021 177.300 -0.173 0.000 1.216 225 P CA -0.035 62.877 63.100 -0.313 0.000 0.771 225 P CB 1.154 32.413 31.700 -0.735 0.000 0.864 226 S N 2.308 117.979 115.700 -0.049 0.000 2.659 226 S HA 0.316 4.785 4.470 -0.000 0.000 0.312 226 S C 1.022 175.647 174.600 0.041 0.000 1.114 226 S CA -0.748 57.464 58.200 0.020 0.000 1.063 226 S CB 0.245 63.446 63.200 0.002 0.000 0.996 226 S HN 0.331 nan 8.310 nan 0.000 0.478 227 L N 4.586 125.798 121.223 -0.018 0.000 2.046 227 L HA -0.049 4.290 4.340 -0.000 0.000 0.208 227 L C 2.059 178.876 176.870 -0.088 0.000 1.077 227 L CA 1.294 56.031 54.840 -0.173 0.000 0.747 227 L CB -0.313 41.575 42.059 -0.284 0.000 0.896 227 L HN 0.681 nan 8.230 nan 0.000 0.432 228 L N -0.698 120.499 121.223 -0.044 0.000 2.265 228 L HA -0.174 4.166 4.340 -0.000 0.000 0.215 228 L C 1.827 178.683 176.870 -0.023 0.000 1.117 228 L CA 0.733 55.557 54.840 -0.026 0.000 0.782 228 L CB -0.144 41.907 42.059 -0.012 0.000 0.914 228 L HN 0.210 nan 8.230 nan 0.000 0.441 229 E N -1.107 119.079 120.200 -0.024 0.000 2.526 229 E HA 0.019 4.369 4.350 -0.000 0.000 0.208 229 E C 0.026 176.608 176.600 -0.031 0.000 0.997 229 E CA -0.127 56.258 56.400 -0.023 0.000 0.961 229 E CB 0.132 29.820 29.700 -0.020 0.000 1.030 229 E HN 0.093 nan 8.360 nan 0.000 0.483 230 D N 1.096 121.475 120.400 -0.035 0.000 2.412 230 D HA -0.035 4.605 4.640 -0.000 0.000 0.257 230 D C -1.509 174.753 176.300 -0.062 0.000 1.217 230 D CA -1.443 52.526 54.000 -0.052 0.000 0.897 230 D CB 1.365 42.128 40.800 -0.061 0.000 1.132 230 D HN 0.022 nan 8.370 nan 0.000 0.493 231 P HA -0.106 nan 4.420 nan 0.000 0.220 231 P C 0.992 178.269 177.300 -0.039 0.000 1.148 231 P CA 0.797 63.869 63.100 -0.047 0.000 0.803 231 P CB 0.419 32.092 31.700 -0.046 0.000 0.782 232 R N -0.547 119.907 120.500 -0.075 0.000 2.115 232 R HA 0.090 4.430 4.340 -0.000 0.000 0.226 232 R C 2.473 178.809 176.300 0.061 0.000 1.100 232 R CA 0.932 57.018 56.100 -0.024 0.000 0.980 232 R CB -0.657 29.547 30.300 -0.162 0.000 0.875 232 R HN 0.248 nan 8.270 nan 0.000 0.445 233 I N 0.284 120.865 120.570 0.019 0.000 2.703 233 I HA -0.115 4.055 4.170 -0.000 0.000 0.259 233 I C 1.610 177.747 176.117 0.033 0.000 1.151 233 I CA 0.818 62.152 61.300 0.057 0.000 1.470 233 I CB -0.013 37.992 38.000 0.009 0.000 1.112 233 I HN 0.056 nan 8.210 nan 0.000 0.437 234 K N 1.279 121.684 120.400 0.009 0.000 2.147 234 K HA -0.106 4.214 4.320 -0.000 0.000 0.205 234 K C 2.260 178.871 176.600 0.018 0.000 1.049 234 K CA 1.409 57.701 56.287 0.008 0.000 0.936 234 K CB -0.204 32.292 32.500 -0.006 0.000 0.722 234 K HN 0.277 nan 8.250 nan 0.000 0.446 235 A N 1.571 124.406 122.820 0.025 0.000 1.877 235 A HA -0.149 4.170 4.320 -0.000 0.000 0.216 235 A C 2.121 179.732 177.584 0.044 0.000 1.186 235 A CA 1.286 53.339 52.037 0.027 0.000 0.620 235 A CB -0.586 18.432 19.000 0.030 0.000 0.822 235 A HN 0.172 nan 8.150 nan 0.000 0.443 236 I N -0.303 120.313 120.570 0.078 0.000 2.286 236 I HA -0.290 3.880 4.170 -0.000 0.000 0.248 236 I C 2.937 179.173 176.117 0.198 0.000 1.115 236 I CA 0.995 62.376 61.300 0.136 0.000 1.392 236 I CB -0.323 37.756 38.000 0.132 0.000 1.065 236 I HN 0.386 nan 8.210 nan 0.000 0.418 237 A N 0.798 123.687 122.820 0.114 0.000 1.855 237 A HA -0.131 4.189 4.320 -0.000 0.000 0.215 237 A C 2.592 180.202 177.584 0.043 0.000 1.191 237 A CA 1.699 53.784 52.037 0.080 0.000 0.613 237 A CB -0.905 18.113 19.000 0.029 0.000 0.829 237 A HN 0.401 nan 8.150 nan 0.000 0.442 238 A N -0.080 122.750 122.820 0.017 0.000 1.892 238 A HA -0.260 4.059 4.320 -0.000 0.000 0.218 238 A C 2.146 179.710 177.584 -0.034 0.000 1.188 238 A CA 2.270 54.300 52.037 -0.011 0.000 0.631 238 A CB -0.573 18.419 19.000 -0.013 0.000 0.822 238 A HN 0.560 nan 8.150 nan 0.000 0.447 239 K N -1.401 118.968 120.400 -0.051 0.000 2.152 239 K HA -0.197 4.123 4.320 -0.000 0.000 0.206 239 K C 1.344 177.790 176.600 -0.258 0.000 1.048 239 K CA 1.559 57.753 56.287 -0.154 0.000 0.933 239 K CB -0.211 32.172 32.500 -0.194 0.000 0.721 239 K HN 0.704 nan 8.250 nan 0.000 0.447 240 H N 0.258 119.307 119.070 -0.035 0.000 2.551 240 H HA 0.107 4.663 4.556 -0.000 0.000 0.271 240 H C -0.131 175.110 175.328 -0.145 0.000 0.984 240 H CA 0.109 56.114 56.048 -0.072 0.000 1.164 240 H CB 0.319 30.034 29.762 -0.077 0.000 1.437 240 H HN 0.248 nan 8.280 nan 0.000 0.550 241 N N 1.985 120.661 118.700 -0.039 0.000 2.714 241 N HA -0.163 4.577 4.740 -0.000 0.000 0.252 241 N C -0.368 175.067 175.510 -0.125 0.000 1.014 241 N CA 0.886 53.896 53.050 -0.067 0.000 0.735 241 N CB -0.481 37.972 38.487 -0.057 0.000 0.924 241 N HN 0.386 nan 8.380 nan 0.000 0.540 242 K N -0.443 119.867 120.400 -0.150 0.000 2.378 242 K HA 0.523 4.843 4.320 -0.000 0.000 0.244 242 K C 0.832 177.367 176.600 -0.109 0.000 1.039 242 K CA -0.476 55.678 56.287 -0.222 0.000 0.863 242 K CB 0.690 32.898 32.500 -0.488 0.000 1.326 242 K HN 0.199 nan 8.250 nan 0.000 0.460 243 T N -2.647 111.856 114.554 -0.084 0.000 2.899 243 T HA 0.086 4.435 4.350 -0.000 0.000 0.284 243 T C 1.426 176.119 174.700 -0.012 0.000 1.004 243 T CA 0.069 62.149 62.100 -0.033 0.000 1.043 243 T CB 0.814 69.673 68.868 -0.015 0.000 1.013 243 T HN 0.646 nan 8.240 nan 0.000 0.518 244 T N -0.734 113.821 114.554 0.001 0.000 2.915 244 T HA -0.035 4.315 4.350 -0.000 0.000 0.269 244 T C 2.250 176.963 174.700 0.022 0.000 1.071 244 T CA 0.984 63.091 62.100 0.011 0.000 1.132 244 T CB -0.892 67.976 68.868 0.000 0.000 0.878 244 T HN 0.831 nan 8.240 nan 0.000 0.479 245 A N 1.502 124.336 122.820 0.022 0.000 1.902 245 A HA -0.101 4.218 4.320 -0.000 0.000 0.217 245 A C 2.460 180.078 177.584 0.056 0.000 1.181 245 A CA 1.673 53.732 52.037 0.038 0.000 0.623 245 A CB -0.866 18.156 19.000 0.037 0.000 0.818 245 A HN 0.654 nan 8.150 nan 0.000 0.443 246 Q N -0.595 119.237 119.800 0.053 0.000 2.170 246 Q HA -0.094 4.246 4.340 -0.000 0.000 0.203 246 Q C 2.093 178.214 176.000 0.202 0.000 0.976 246 Q CA 1.469 57.328 55.803 0.093 0.000 0.858 246 Q CB -0.278 28.477 28.738 0.028 0.000 0.907 246 Q HN 0.506 nan 8.270 nan 0.000 0.433 247 V N 0.896 120.910 119.914 0.167 0.000 2.358 247 V HA -0.248 3.872 4.120 -0.000 0.000 0.246 247 V C 2.086 178.253 176.094 0.121 0.000 1.047 247 V CA 1.485 63.895 62.300 0.183 0.000 1.035 247 V CB -0.410 31.477 31.823 0.106 0.000 0.658 247 V HN 0.374 nan 8.190 nan 0.000 0.452 248 L N -0.873 120.405 121.223 0.091 0.000 2.201 248 L HA -0.132 4.208 4.340 -0.000 0.000 0.212 248 L C 2.204 179.156 176.870 0.137 0.000 1.105 248 L CA 1.433 56.340 54.840 0.112 0.000 0.775 248 L CB -0.353 41.749 42.059 0.071 0.000 0.913 248 L HN 0.307 nan 8.230 nan 0.000 0.440 249 I N -1.019 119.602 120.570 0.084 0.000 2.585 249 I HA -0.153 4.017 4.170 -0.000 0.000 0.254 249 I C 2.651 178.742 176.117 -0.042 0.000 1.129 249 I CA 0.385 61.701 61.300 0.027 0.000 1.455 249 I CB -0.061 37.941 38.000 0.002 0.000 1.111 249 I HN 0.106 nan 8.210 nan 0.000 0.433 250 R N 1.053 121.523 120.500 -0.051 0.000 2.092 250 R HA -0.189 4.151 4.340 -0.000 0.000 0.231 250 R C 2.153 178.389 176.300 -0.107 0.000 1.119 250 R CA 1.430 57.410 56.100 -0.199 0.000 0.970 250 R CB -0.787 29.275 30.300 -0.397 0.000 0.864 250 R HN 0.223 nan 8.270 nan 0.000 0.440 251 F N 2.442 122.307 119.950 -0.142 0.000 2.043 251 F HA -0.136 4.390 4.527 -0.001 0.000 0.297 251 F C -0.988 174.754 175.800 -0.097 0.000 1.118 251 F CA 1.558 59.494 58.000 -0.106 0.000 1.202 251 F CB -1.240 37.728 39.000 -0.052 0.000 0.965 251 F HN 0.101 nan 8.300 nan 0.000 0.482 252 P HA -0.193 nan 4.420 nan 0.000 0.218 252 P C 2.031 179.184 177.300 -0.245 0.000 1.149 252 P CA 1.985 64.876 63.100 -0.349 0.000 0.817 252 P CB -0.393 31.199 31.700 -0.180 0.000 0.785 253 M N -0.607 118.878 119.600 -0.192 0.000 2.159 253 M HA -0.161 4.318 4.480 -0.000 0.000 0.263 253 M C 2.222 178.417 176.300 -0.175 0.000 1.063 253 M CA 1.810 57.003 55.300 -0.179 0.000 1.110 253 M CB -0.850 31.616 32.600 -0.224 0.000 1.374 253 M HN -0.023 nan 8.290 nan 0.000 0.411 254 Q N -0.292 119.394 119.800 -0.189 0.000 2.472 254 Q HA -0.002 4.338 4.340 -0.000 0.000 0.208 254 Q C 1.185 177.092 176.000 -0.155 0.000 0.958 254 Q CA 0.443 56.151 55.803 -0.158 0.000 0.932 254 Q CB 0.178 28.833 28.738 -0.139 0.000 1.007 254 Q HN 0.424 nan 8.270 nan 0.000 0.508 255 R N 0.567 120.942 120.500 -0.208 0.000 2.427 255 R HA 0.106 4.446 4.340 -0.000 0.000 0.262 255 R C -0.242 175.967 176.300 -0.151 0.000 0.943 255 R CA -0.083 55.898 56.100 -0.199 0.000 1.081 255 R CB 0.363 30.482 30.300 -0.301 0.000 1.166 255 R HN 0.235 nan 8.270 nan 0.000 0.534 256 N N 1.034 119.656 118.700 -0.130 0.000 2.754 256 N HA -0.173 4.567 4.740 -0.000 0.000 0.248 256 N C -0.687 174.766 175.510 -0.094 0.000 1.093 256 N CA 0.914 53.905 53.050 -0.099 0.000 0.699 256 N CB -1.394 37.045 38.487 -0.081 0.000 1.016 256 N HN 0.276 nan 8.380 nan 0.000 0.552 257 L N -0.203 120.953 121.223 -0.111 0.000 2.344 257 L HA 0.567 4.907 4.340 -0.000 0.000 0.272 257 L C 0.928 177.761 176.870 -0.062 0.000 1.035 257 L CA -1.084 53.703 54.840 -0.088 0.000 0.807 257 L CB 1.490 43.481 42.059 -0.114 0.000 1.237 257 L HN -0.258 nan 8.230 nan 0.000 0.442 258 V N 2.320 122.219 119.914 -0.024 0.000 2.649 258 V HA 0.332 4.451 4.120 -0.000 0.000 0.292 258 V C 0.022 176.133 176.094 0.028 0.000 1.055 258 V CA -0.328 61.983 62.300 0.017 0.000 1.023 258 V CB 1.952 33.813 31.823 0.062 0.000 0.992 258 V HN 0.492 nan 8.190 nan 0.000 0.480 259 V N 6.435 126.366 119.914 0.029 0.000 2.789 259 V HA 0.648 4.768 4.120 -0.000 0.000 0.311 259 V C -0.505 175.612 176.094 0.039 0.000 1.073 259 V CA -0.595 61.725 62.300 0.034 0.000 0.921 259 V CB 2.046 33.870 31.823 0.002 0.000 1.009 259 V HN 0.797 nan 8.190 nan 0.000 0.426 260 I N 4.108 124.722 120.570 0.073 0.000 2.925 260 I HA 0.531 4.701 4.170 -0.000 0.000 0.296 260 I C -2.590 173.596 176.117 0.116 0.000 1.413 260 I CA -1.759 59.578 61.300 0.061 0.000 0.932 260 I CB 1.315 39.336 38.000 0.035 0.000 1.873 260 I HN 0.383 nan 8.210 nan 0.000 0.619 261 P HA -0.037 nan 4.420 nan 0.000 0.265 261 P C -0.576 176.786 177.300 0.104 0.000 1.193 261 P CA 0.189 63.365 63.100 0.126 0.000 0.765 261 P CB 1.102 32.880 31.700 0.130 0.000 0.823 262 K N 2.261 122.706 120.400 0.076 0.000 2.183 262 K HA 0.440 4.759 4.320 -0.000 0.000 0.274 262 K C -0.889 175.711 176.600 -0.000 0.000 1.009 262 K CA -0.359 55.944 56.287 0.026 0.000 0.888 262 K CB 0.847 33.350 32.500 0.005 0.000 1.078 262 K HN 0.481 nan 8.250 nan 0.000 0.459 263 S N 2.349 118.033 115.700 -0.026 0.000 2.533 263 S HA 0.325 4.794 4.470 -0.000 0.000 0.271 263 S C -0.258 174.306 174.600 -0.060 0.000 1.143 263 S CA -0.580 57.598 58.200 -0.036 0.000 0.891 263 S CB 1.165 64.360 63.200 -0.007 0.000 1.105 263 S HN 0.415 nan 8.310 nan 0.000 0.468 264 V N 1.037 120.916 119.914 -0.057 0.000 3.319 264 V HA 0.470 4.590 4.120 -0.000 0.000 0.317 264 V C 0.180 176.248 176.094 -0.043 0.000 1.411 264 V CA -0.055 62.211 62.300 -0.056 0.000 1.112 264 V CB -0.020 31.769 31.823 -0.057 0.000 1.031 264 V HN 0.687 nan 8.190 nan 0.000 0.448 265 T N 3.059 117.593 114.554 -0.034 0.000 2.756 265 T HA 0.430 4.780 4.350 -0.000 0.000 0.290 265 T C -1.881 172.812 174.700 -0.011 0.000 0.985 265 T CA -0.875 61.212 62.100 -0.021 0.000 0.955 265 T CB 1.851 70.710 68.868 -0.014 0.000 0.930 265 T HN 0.122 nan 8.240 nan 0.000 0.451 266 P HA -0.173 nan 4.420 nan 0.000 0.216 266 P C 1.729 179.042 177.300 0.021 0.000 1.150 266 P CA 0.882 63.981 63.100 -0.001 0.000 0.837 266 P CB 0.261 31.958 31.700 -0.004 0.000 0.786 267 E N 0.233 120.446 120.200 0.022 0.000 2.152 267 E HA -0.158 4.192 4.350 -0.000 0.000 0.192 267 E C 1.884 178.516 176.600 0.053 0.000 0.983 267 E CA 1.080 57.502 56.400 0.035 0.000 0.818 267 E CB -0.680 29.034 29.700 0.024 0.000 0.758 267 E HN 0.270 nan 8.360 nan 0.000 0.467 268 R N 0.451 120.979 120.500 0.046 0.000 2.075 268 R HA 0.138 4.478 4.340 -0.000 0.000 0.226 268 R C 2.702 179.066 176.300 0.107 0.000 1.114 268 R CA 1.048 57.185 56.100 0.062 0.000 0.972 268 R CB -0.343 29.980 30.300 0.038 0.000 0.869 268 R HN 0.147 nan 8.270 nan 0.000 0.437 269 I N 0.968 121.591 120.570 0.087 0.000 2.194 269 I HA -0.337 3.832 4.170 -0.000 0.000 0.246 269 I C 2.589 178.887 176.117 0.301 0.000 1.093 269 I CA 1.536 62.916 61.300 0.132 0.000 1.355 269 I CB -0.394 37.593 38.000 -0.021 0.000 1.046 269 I HN 0.227 nan 8.210 nan 0.000 0.413 270 A N 0.083 123.024 122.820 0.202 0.000 1.873 270 A HA -0.263 4.057 4.320 -0.000 0.000 0.215 270 A C 2.328 180.056 177.584 0.241 0.000 1.186 270 A CA 1.854 54.023 52.037 0.220 0.000 0.616 270 A CB -0.687 18.389 19.000 0.126 0.000 0.823 270 A HN 0.503 nan 8.150 nan 0.000 0.442 271 E N 0.106 120.407 120.200 0.169 0.000 2.058 271 E HA -0.262 4.088 4.350 -0.000 0.000 0.194 271 E C 1.467 178.161 176.600 0.155 0.000 0.997 271 E CA 1.561 58.041 56.400 0.135 0.000 0.801 271 E CB -0.202 29.550 29.700 0.086 0.000 0.746 271 E HN 0.551 nan 8.360 nan 0.000 0.450 272 N N -0.103 118.714 118.700 0.195 0.000 2.443 272 N HA -0.147 4.593 4.740 -0.000 0.000 0.184 272 N C 1.308 176.914 175.510 0.160 0.000 1.037 272 N CA 0.662 53.823 53.050 0.186 0.000 0.896 272 N CB -0.365 38.270 38.487 0.247 0.000 0.959 272 N HN 0.243 nan 8.380 nan 0.000 0.442 273 F N 1.426 121.427 119.950 0.084 0.000 2.456 273 F HA 0.097 4.624 4.527 -0.001 0.000 0.298 273 F C 0.580 176.444 175.800 0.107 0.000 1.104 273 F CA 0.538 58.541 58.000 0.005 0.000 1.435 273 F CB 0.216 39.224 39.000 0.012 0.000 1.078 273 F HN -0.193 nan 8.300 nan 0.000 0.546 274 K N 1.223 121.688 120.400 0.109 0.000 2.502 274 K HA 0.190 4.510 4.320 -0.000 0.000 0.244 274 K C 0.271 176.889 176.600 0.029 0.000 1.249 274 K CA 0.161 56.499 56.287 0.087 0.000 1.193 274 K CB 0.182 32.761 32.500 0.131 0.000 1.674 274 K HN 0.213 nan 8.250 nan 0.000 0.302 275 V N -2.811 117.007 119.914 -0.160 0.000 3.276 275 V HA 0.205 4.325 4.120 -0.000 0.000 0.319 275 V C 0.525 176.343 176.094 -0.461 0.000 1.476 275 V CA -0.190 62.007 62.300 -0.173 0.000 1.097 275 V CB -0.658 30.964 31.823 -0.335 0.000 0.988 275 V HN 0.283 nan 8.190 nan 0.000 0.473 276 F N 2.264 122.145 119.950 -0.115 0.000 2.746 276 F HA 0.284 4.810 4.527 -0.000 0.000 0.297 276 F C 1.797 177.568 175.800 -0.047 0.000 1.113 276 F CA 0.585 58.500 58.000 -0.141 0.000 1.367 276 F CB 0.288 39.168 39.000 -0.199 0.000 1.111 276 F HN 0.375 nan 8.300 nan 0.000 0.590 277 D N -0.055 120.461 120.400 0.193 0.000 2.340 277 D HA 0.047 4.687 4.640 -0.000 0.000 0.217 277 D C 0.133 176.582 176.300 0.249 0.000 1.081 277 D CA 0.079 54.191 54.000 0.188 0.000 0.842 277 D CB -0.631 40.268 40.800 0.165 0.000 0.934 277 D HN 0.248 nan 8.370 nan 0.000 0.511 278 F N -0.787 119.145 119.950 -0.031 0.000 2.692 278 F HA 0.768 5.295 4.527 -0.000 0.000 0.320 278 F C -1.387 174.369 175.800 -0.073 0.000 1.123 278 F CA -1.598 56.380 58.000 -0.037 0.000 0.961 278 F CB 1.456 40.431 39.000 -0.042 0.000 1.383 278 F HN -0.198 nan 8.300 nan 0.000 0.483 279 E N 1.803 121.928 120.200 -0.125 0.000 2.263 279 E HA 0.491 4.841 4.350 -0.000 0.000 0.268 279 E C -1.812 174.661 176.600 -0.212 0.000 0.884 279 E CA -0.737 55.509 56.400 -0.257 0.000 0.766 279 E CB 1.819 31.478 29.700 -0.069 0.000 1.196 279 E HN 0.822 nan 8.360 nan 0.000 0.416 280 L N 3.294 124.327 121.223 -0.317 0.000 2.380 280 L HA 0.249 4.588 4.340 -0.000 0.000 0.273 280 L C 0.783 177.644 176.870 -0.015 0.000 1.138 280 L CA -0.384 54.356 54.840 -0.167 0.000 0.832 280 L CB 0.998 42.974 42.059 -0.138 0.000 1.124 280 L HN 0.624 nan 8.230 nan 0.000 0.454 281 S N 0.728 116.482 115.700 0.089 0.000 2.596 281 S HA 0.046 4.516 4.470 -0.000 0.000 0.260 281 S C 1.223 175.844 174.600 0.034 0.000 1.336 281 S CA -0.188 58.052 58.200 0.067 0.000 0.993 281 S CB 1.191 64.446 63.200 0.091 0.000 0.923 281 S HN 0.729 nan 8.310 nan 0.000 0.567 282 S N -0.072 115.641 115.700 0.021 0.000 2.402 282 S HA -0.192 4.277 4.470 -0.000 0.000 0.229 282 S C 1.895 176.501 174.600 0.010 0.000 1.021 282 S CA 0.958 59.165 58.200 0.011 0.000 0.974 282 S CB -0.836 62.366 63.200 0.004 0.000 0.800 282 S HN 0.825 nan 8.310 nan 0.000 0.484 283 Q N 1.424 121.232 119.800 0.014 0.000 2.061 283 Q HA -0.227 4.113 4.340 -0.000 0.000 0.204 283 Q C 1.371 177.368 176.000 -0.005 0.000 0.984 283 Q CA 2.045 57.851 55.803 0.006 0.000 0.846 283 Q CB -0.312 28.435 28.738 0.014 0.000 0.902 283 Q HN 0.516 nan 8.270 nan 0.000 0.421 284 D N -0.113 120.299 120.400 0.020 0.000 2.104 284 D HA -0.197 4.443 4.640 -0.000 0.000 0.194 284 D C 1.954 178.224 176.300 -0.050 0.000 0.994 284 D CA 1.278 55.282 54.000 0.008 0.000 0.830 284 D CB -0.165 40.681 40.800 0.077 0.000 0.959 284 D HN 0.333 nan 8.370 nan 0.000 0.452 285 M N 0.519 120.122 119.600 0.005 0.000 2.080 285 M HA -0.109 4.371 4.480 -0.000 0.000 0.260 285 M C 2.292 178.607 176.300 0.026 0.000 1.068 285 M CA 1.245 56.589 55.300 0.073 0.000 1.109 285 M CB -1.411 31.247 32.600 0.097 0.000 1.342 285 M HN -0.029 nan 8.290 nan 0.000 0.405 286 T N 0.517 115.062 114.554 -0.016 0.000 2.746 286 T HA -0.113 4.237 4.350 -0.000 0.000 0.267 286 T C 1.837 176.461 174.700 -0.126 0.000 1.039 286 T CA 1.972 64.047 62.100 -0.040 0.000 1.142 286 T CB -0.360 68.491 68.868 -0.029 0.000 0.866 286 T HN 0.414 nan 8.240 nan 0.000 0.444 287 T N 2.568 117.016 114.554 -0.178 0.000 2.652 287 T HA -0.022 4.327 4.350 -0.000 0.000 0.267 287 T C 1.984 176.249 174.700 -0.725 0.000 1.039 287 T CA 1.045 62.943 62.100 -0.337 0.000 1.153 287 T CB -0.542 68.186 68.868 -0.232 0.000 0.863 287 T HN 0.248 nan 8.240 nan 0.000 0.428 288 L N 0.352 121.193 121.223 -0.637 0.000 2.083 288 L HA -0.068 4.271 4.340 -0.000 0.000 0.209 288 L C 2.382 178.946 176.870 -0.511 0.000 1.083 288 L CA 0.560 54.906 54.840 -0.823 0.000 0.752 288 L CB -0.518 40.913 42.059 -1.045 0.000 0.899 288 L HN 0.209 nan 8.230 nan 0.000 0.433 289 L N -0.137 120.971 121.223 -0.191 0.000 2.131 289 L HA -0.159 4.181 4.340 -0.000 0.000 0.210 289 L C 2.815 179.677 176.870 -0.013 0.000 1.092 289 L CA 2.068 56.937 54.840 0.049 0.000 0.759 289 L CB -1.277 40.837 42.059 0.093 0.000 0.903 289 L HN 0.406 nan 8.230 nan 0.000 0.435 290 S N -1.917 113.700 115.700 -0.137 0.000 2.515 290 S HA -0.143 4.327 4.470 -0.000 0.000 0.231 290 S C 1.630 176.290 174.600 0.101 0.000 0.987 290 S CA 0.263 58.435 58.200 -0.046 0.000 0.936 290 S CB -0.482 62.670 63.200 -0.080 0.000 0.766 290 S HN 0.382 nan 8.310 nan 0.000 0.528 291 Y N 2.205 122.554 120.300 0.082 0.000 2.529 291 Y HA 0.361 4.910 4.550 -0.000 0.000 0.290 291 Y C 0.920 176.957 175.900 0.228 0.000 1.177 291 Y CA -1.561 56.628 58.100 0.147 0.000 1.305 291 Y CB -1.572 36.995 38.460 0.177 0.000 1.047 291 Y HN 0.377 nan 8.280 nan 0.000 0.522 292 N N 2.219 121.103 118.700 0.307 0.000 2.412 292 N HA -0.041 4.699 4.740 -0.000 0.000 0.258 292 N C 0.680 176.323 175.510 0.220 0.000 1.236 292 N CA 0.153 53.370 53.050 0.278 0.000 0.882 292 N CB 0.389 38.984 38.487 0.181 0.000 1.066 292 N HN 0.380 nan 8.380 nan 0.000 0.465 293 R N 1.721 122.363 120.500 0.238 0.000 2.616 293 R HA 0.291 4.630 4.340 -0.000 0.000 0.427 293 R C -0.397 176.020 176.300 0.195 0.000 1.030 293 R CA -0.630 55.558 56.100 0.147 0.000 1.133 293 R CB -0.473 29.833 30.300 0.010 0.000 1.444 293 R HN 0.412 nan 8.270 nan 0.000 0.578 294 N N 0.859 119.686 118.700 0.212 0.000 2.716 294 N HA -0.220 4.519 4.740 -0.000 0.000 0.250 294 N C -1.374 174.286 175.510 0.251 0.000 1.033 294 N CA 1.388 54.547 53.050 0.182 0.000 0.727 294 N CB -0.907 37.655 38.487 0.125 0.000 0.950 294 N HN 0.559 nan 8.380 nan 0.000 0.541 295 W N 1.718 123.102 121.300 0.139 0.000 2.291 295 W HA 0.350 5.010 4.660 -0.000 0.000 0.312 295 W C 0.154 176.813 176.519 0.233 0.000 1.061 295 W CA -0.701 56.748 57.345 0.173 0.000 1.296 295 W CB 0.566 30.136 29.460 0.184 0.000 1.223 295 W HN -0.054 nan 8.180 nan 0.000 0.421 296 R N 4.557 124.912 120.500 -0.241 0.000 2.368 296 R HA 0.327 4.667 4.340 -0.000 0.000 0.302 296 R C 0.478 176.451 176.300 -0.544 0.000 1.002 296 R CA -0.616 55.294 56.100 -0.317 0.000 0.929 296 R CB 1.970 32.132 30.300 -0.230 0.000 1.073 296 R HN 0.496 nan 8.270 nan 0.000 0.464 297 V N 1.018 120.753 119.914 -0.298 0.000 2.599 297 V HA -0.063 4.057 4.120 -0.000 0.000 0.245 297 V C 0.419 176.766 176.094 0.421 0.000 1.046 297 V CA 1.109 63.415 62.300 0.009 0.000 1.065 297 V CB 0.524 32.431 31.823 0.139 0.000 0.703 297 V HN 0.761 nan 8.190 nan 0.000 0.464 298 C N 0.872 120.378 119.300 0.343 0.000 2.317 298 C HA 0.705 5.165 4.460 -0.000 0.000 0.306 298 C C 1.200 176.407 174.990 0.361 0.000 1.087 298 C CA -0.303 58.980 59.018 0.442 0.000 1.529 298 C CB -0.058 28.098 27.740 0.694 0.000 1.880 298 C HN 0.493 nan 8.230 nan 0.000 0.417 299 A N 2.749 125.670 122.820 0.169 0.000 2.431 299 A HA 0.346 4.666 4.320 -0.000 0.000 0.239 299 A C 1.083 178.875 177.584 0.345 0.000 1.230 299 A CA 0.003 52.227 52.037 0.311 0.000 0.928 299 A CB -0.073 19.018 19.000 0.152 0.000 1.006 299 A HN 0.896 nan 8.150 nan 0.000 0.520 300 L N 0.157 121.403 121.223 0.038 0.000 3.762 300 L HA -0.184 4.156 4.340 -0.000 0.000 0.460 300 L C 0.431 177.291 176.870 -0.016 0.000 1.255 300 L CA -0.270 54.469 54.840 -0.169 0.000 0.783 300 L CB -0.887 40.840 42.059 -0.552 0.000 1.600 300 L HN 0.317 nan 8.230 nan 0.000 0.862 301 L N 0.113 121.277 121.223 -0.098 0.000 2.362 301 L HA -0.107 4.233 4.340 -0.000 0.000 0.219 301 L C 2.542 179.332 176.870 -0.134 0.000 1.134 301 L CA 2.241 57.022 54.840 -0.098 0.000 0.807 301 L CB -0.890 41.093 42.059 -0.127 0.000 0.927 301 L HN 0.774 nan 8.230 nan 0.000 0.447 302 S N -3.098 112.522 115.700 -0.133 0.000 2.522 302 S HA -0.079 4.391 4.470 -0.000 0.000 0.227 302 S C 1.479 176.015 174.600 -0.106 0.000 0.986 302 S CA 0.294 58.422 58.200 -0.120 0.000 0.929 302 S CB -0.599 62.523 63.200 -0.131 0.000 0.769 302 S HN 0.421 nan 8.310 nan 0.000 0.529 303 C N 1.514 120.754 119.300 -0.099 0.000 2.881 303 C HA 0.417 4.877 4.460 -0.000 0.000 0.290 303 C C 2.251 177.110 174.990 -0.219 0.000 1.362 303 C CA -0.068 58.911 59.018 -0.065 0.000 1.757 303 C CB -1.515 26.244 27.740 0.031 0.000 2.265 303 C HN 0.689 nan 8.230 nan 0.000 0.600 304 T N 1.192 115.465 114.554 -0.467 0.000 2.977 304 T HA -0.121 4.228 4.350 -0.000 0.000 0.271 304 T C 1.738 176.235 174.700 -0.339 0.000 1.105 304 T CA 2.189 63.761 62.100 -0.879 0.000 1.116 304 T CB -0.113 68.423 68.868 -0.553 0.000 0.878 304 T HN 0.691 nan 8.240 nan 0.000 0.509 305 S N -0.569 115.049 115.700 -0.136 0.000 2.554 305 S HA 0.176 4.646 4.470 -0.000 0.000 0.226 305 S C 0.504 175.128 174.600 0.039 0.000 0.980 305 S CA -0.704 57.486 58.200 -0.017 0.000 0.939 305 S CB -0.388 62.784 63.200 -0.047 0.000 0.832 305 S HN 0.607 nan 8.310 nan 0.000 0.486 306 H N 3.461 122.513 119.070 -0.031 0.000 2.972 306 H HA 0.078 4.634 4.556 -0.000 0.000 0.343 306 H C 1.467 176.818 175.328 0.039 0.000 1.054 306 H CA 1.183 57.235 56.048 0.008 0.000 1.412 306 H CB 1.003 30.786 29.762 0.035 0.000 1.385 306 H HN 0.505 nan 8.280 nan 0.000 0.600 307 K N 2.982 123.374 120.400 -0.014 0.000 2.281 307 K HA -0.136 4.184 4.320 -0.000 0.000 0.203 307 K C 0.020 176.717 176.600 0.162 0.000 1.046 307 K CA 1.845 58.163 56.287 0.051 0.000 0.938 307 K CB 0.327 32.792 32.500 -0.059 0.000 0.737 307 K HN 0.431 nan 8.250 nan 0.000 0.458 308 D N -0.130 120.488 120.400 0.364 0.000 2.440 308 D HA 0.008 4.648 4.640 -0.000 0.000 0.216 308 D C -0.691 175.573 176.300 -0.060 0.000 1.150 308 D CA -0.403 53.653 54.000 0.092 0.000 0.832 308 D CB -0.074 40.738 40.800 0.022 0.000 0.992 308 D HN 0.159 nan 8.370 nan 0.000 0.502 309 Y N 3.550 123.781 120.300 -0.116 0.000 2.717 309 Y HA 0.003 4.553 4.550 -0.000 0.000 0.330 309 Y C -1.284 174.370 175.900 -0.410 0.000 1.217 309 Y CA -0.857 57.059 58.100 -0.307 0.000 1.506 309 Y CB 0.993 39.273 38.460 -0.300 0.000 1.268 309 Y HN -0.057 nan 8.280 nan 0.000 0.561 310 P HA -0.020 nan 4.420 nan 0.000 0.245 310 P C 0.042 176.975 177.300 -0.612 0.000 1.203 310 P CA 0.853 63.440 63.100 -0.856 0.000 0.792 310 P CB 0.286 31.419 31.700 -0.944 0.000 0.997 311 F N -1.241 118.299 119.950 -0.683 0.000 2.684 311 F HA 0.279 4.806 4.527 -0.000 0.000 0.298 311 F C 1.791 177.592 175.800 0.002 0.000 1.120 311 F CA -0.689 57.136 58.000 -0.292 0.000 1.332 311 F CB -1.196 37.637 39.000 -0.277 0.000 0.986 311 F HN 0.050 nan 8.300 nan 0.000 0.524 312 H N -1.433 117.798 119.070 0.268 0.000 2.465 312 H HA 0.074 4.629 4.556 -0.001 0.000 0.289 312 H C 0.863 176.272 175.328 0.135 0.000 1.022 312 H CA 0.135 56.315 56.048 0.221 0.000 1.340 312 H CB 0.444 30.316 29.762 0.183 0.000 1.437 312 H HN -0.064 nan 8.280 nan 0.000 0.539 313 E N 1.784 122.101 120.200 0.195 0.000 2.398 313 E HA -0.048 4.302 4.350 -0.000 0.000 0.263 313 E C 0.058 176.746 176.600 0.146 0.000 1.046 313 E CA 0.068 56.533 56.400 0.109 0.000 0.908 313 E CB 0.642 30.342 29.700 0.000 0.000 0.963 313 E HN 0.411 nan 8.360 nan 0.000 0.431 314 E N 3.055 123.344 120.200 0.148 0.000 2.265 314 E HA 0.084 4.433 4.350 -0.000 0.000 0.272 314 E C -0.063 176.717 176.600 0.300 0.000 1.067 314 E CA -0.166 56.378 56.400 0.240 0.000 0.900 314 E CB -0.146 29.719 29.700 0.275 0.000 1.017 314 E HN 0.418 nan 8.360 nan 0.000 0.431 315 F N 0.000 119.991 119.950 0.069 0.000 2.286 315 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 315 F CA 0.000 58.035 58.000 0.058 0.000 1.383 315 F CB 0.000 38.973 39.000 -0.044 0.000 1.145 315 F HN 0.000 nan 8.300 nan 0.000 0.574