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 2jkt_1_U DATA FIRST_RESID 1 DATA SEQUENCE MIGGLFIYNH KGEVLISRVY RDDIGRNAVD AFRVNVIHAR QQVRSPVTNI DATA SEQUENCE ARTSFFHVKR SNIWLAAVTK QNVNAAMVFE FLYKMCDVMA AYFGKISEEN DATA SEQUENCE IKNNFVLIYE LLDEILDFGY PQNSETGALK TFITQQGIKS QXXXXXXXXX DATA SEQUENCE XXXXXXXXIG WRREGIKYRR NELFLDVLES VNLLMSPQGQ VLSAHVSGRV DATA SEQUENCE VMKSYLSGMP ECKFGMNDKI VIXXXXXXXX XETSKSGKQS IAIDDCTFHQ DATA SEQUENCE CVRLSKFDSE RSISFIPPDG EFELMRYRTT KDIILPFRVI PLVREVGRTK DATA SEQUENCE LEVKVVIKSN FKPSLLAQKI EVRIPTPLNT SGVQVICMKG KAKYKASENA DATA SEQUENCE IVWKIKRMAG MKESQISAEI ELLPTNDKKK WARPPISMNF EVPFAPSGLK DATA SEQUENCE VRYLKVFEPK LNYSDHDVIK WVRYIGRSGI YETRC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.115 176.300 -0.308 0.000 1.140 1 M CA 0.000 55.132 55.300 -0.280 0.000 0.988 1 M CB 0.000 32.375 32.600 -0.375 0.000 1.302 2 I N 2.732 123.060 120.570 -0.404 0.000 2.691 2 I HA -0.008 4.162 4.170 -0.000 0.000 0.288 2 I C 1.117 177.002 176.117 -0.386 0.000 1.143 2 I CA 0.620 61.644 61.300 -0.459 0.000 1.364 2 I CB -0.191 37.412 38.000 -0.661 0.000 1.435 2 I HN 0.823 nan 8.210 nan 0.000 0.551 3 G N 5.028 113.673 108.800 -0.258 0.000 2.683 3 G HA2 0.292 4.252 3.960 -0.000 0.000 0.213 3 G HA3 0.292 4.252 3.960 -0.000 0.000 0.213 3 G C 0.614 175.481 174.900 -0.055 0.000 1.142 3 G CA 0.460 45.468 45.100 -0.154 0.000 0.793 3 G HN 0.743 nan 8.290 nan 0.000 0.534 4 G N -1.199 107.521 108.800 -0.133 0.000 2.660 4 G HA2 0.524 4.484 3.960 -0.000 0.000 0.290 4 G HA3 0.524 4.484 3.960 -0.000 0.000 0.290 4 G C -2.476 172.174 174.900 -0.417 0.000 1.432 4 G CA -0.523 44.437 45.100 -0.235 0.000 0.807 4 G HN 0.319 nan 8.290 nan 0.000 0.485 5 L N -0.177 120.576 121.223 -0.784 0.000 2.543 5 L HA 0.824 5.164 4.340 -0.000 0.000 0.265 5 L C -1.852 174.566 176.870 -0.753 0.000 0.945 5 L CA -1.171 53.366 54.840 -0.506 0.000 0.869 5 L CB 1.461 43.436 42.059 -0.140 0.000 1.294 5 L HN 0.474 nan 8.230 nan 0.000 0.405 6 F N 4.972 124.913 119.950 -0.015 0.000 2.578 6 F HA 0.687 5.214 4.527 -0.000 0.000 0.311 6 F C -0.203 175.486 175.800 -0.185 0.000 1.094 6 F CA -0.738 57.174 58.000 -0.146 0.000 0.923 6 F CB 2.101 40.992 39.000 -0.180 0.000 1.230 6 F HN 0.121 nan 8.300 nan 0.000 0.450 7 I N 3.144 123.639 120.570 -0.124 0.000 2.478 7 I HA 0.367 4.537 4.170 -0.000 0.000 0.287 7 I C -1.445 174.603 176.117 -0.115 0.000 1.042 7 I CA -0.806 60.478 61.300 -0.026 0.000 1.067 7 I CB 1.816 39.838 38.000 0.036 0.000 1.233 7 I HN 0.503 nan 8.210 nan 0.000 0.431 8 Y N 4.017 124.506 120.300 0.316 0.000 2.528 8 Y HA 0.375 4.925 4.550 -0.000 0.000 0.335 8 Y C 0.659 176.743 175.900 0.306 0.000 1.093 8 Y CA -0.944 57.326 58.100 0.283 0.000 1.134 8 Y CB 1.135 39.743 38.460 0.248 0.000 1.253 8 Y HN 0.558 nan 8.280 nan 0.000 0.478 9 N N -0.241 118.703 118.700 0.407 0.000 2.413 9 N HA 0.073 4.813 4.740 -0.000 0.000 0.266 9 N C 0.788 176.544 175.510 0.409 0.000 1.238 9 N CA -0.236 53.030 53.050 0.361 0.000 0.972 9 N CB 0.744 39.410 38.487 0.299 0.000 1.210 9 N HN 1.000 nan 8.380 nan 0.000 0.547 10 H N -0.533 118.683 119.070 0.243 0.000 2.321 10 H HA -0.143 4.413 4.556 -0.000 0.000 0.295 10 H C 1.382 176.841 175.328 0.220 0.000 1.102 10 H CA 1.488 57.680 56.048 0.241 0.000 1.266 10 H CB -0.046 29.800 29.762 0.140 0.000 1.363 10 H HN 0.514 nan 8.280 nan 0.000 0.492 11 K N -0.070 120.009 120.400 -0.535 0.000 2.209 11 K HA -0.035 4.285 4.320 -0.000 0.000 0.204 11 K C 1.291 177.830 176.600 -0.102 0.000 1.048 11 K CA 0.906 56.968 56.287 -0.374 0.000 0.940 11 K CB 0.008 32.322 32.500 -0.309 0.000 0.729 11 K HN 0.740 nan 8.250 nan 0.000 0.451 12 G N 1.779 110.569 108.800 -0.016 0.000 2.148 12 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.203 12 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.203 12 G C -0.497 174.506 174.900 0.172 0.000 0.993 12 G CA -0.240 44.834 45.100 -0.045 0.000 0.661 12 G HN 0.343 nan 8.290 nan 0.000 0.518 13 E N 0.327 120.644 120.200 0.194 0.000 2.354 13 E HA 0.429 4.779 4.350 -0.000 0.000 0.269 13 E C 0.231 176.997 176.600 0.277 0.000 1.036 13 E CA -0.619 55.905 56.400 0.207 0.000 0.876 13 E CB 2.163 31.951 29.700 0.147 0.000 1.009 13 E HN 0.103 nan 8.360 nan 0.000 0.416 14 V N 4.530 124.575 119.914 0.218 0.000 2.427 14 V HA -0.018 4.102 4.120 -0.000 0.000 0.268 14 V C 1.324 177.489 176.094 0.119 0.000 1.046 14 V CA 0.161 62.520 62.300 0.099 0.000 0.970 14 V CB 0.295 32.157 31.823 0.066 0.000 1.001 14 V HN 0.664 nan 8.190 nan 0.000 0.476 15 L N 5.148 126.432 121.223 0.102 0.000 2.130 15 L HA 0.315 4.655 4.340 -0.000 0.000 0.200 15 L C 0.466 177.443 176.870 0.178 0.000 1.075 15 L CA 1.104 56.050 54.840 0.176 0.000 0.768 15 L CB 0.136 42.276 42.059 0.135 0.000 0.933 15 L HN 0.430 nan 8.230 nan 0.000 0.451 16 I N -1.024 119.577 120.570 0.051 0.000 2.647 16 I HA 0.283 4.453 4.170 -0.000 0.000 0.295 16 I C -0.689 175.442 176.117 0.025 0.000 1.078 16 I CA -0.243 61.030 61.300 -0.046 0.000 1.048 16 I CB 2.277 40.122 38.000 -0.258 0.000 1.239 16 I HN -0.115 nan 8.210 nan 0.000 0.421 17 S N 5.493 121.273 115.700 0.133 0.000 2.619 17 S HA 0.574 5.044 4.470 -0.000 0.000 0.280 17 S C -1.165 173.531 174.600 0.160 0.000 1.150 17 S CA -0.615 57.690 58.200 0.176 0.000 0.978 17 S CB 1.487 64.864 63.200 0.295 0.000 1.041 17 S HN 0.568 nan 8.310 nan 0.000 0.485 18 R N 3.682 124.130 120.500 -0.086 0.000 2.539 18 R HA 0.367 4.707 4.340 -0.000 0.000 0.295 18 R C -1.459 174.700 176.300 -0.236 0.000 1.138 18 R CA -0.348 55.684 56.100 -0.113 0.000 0.936 18 R CB 1.494 31.811 30.300 0.029 0.000 1.182 18 R HN 0.550 nan 8.270 nan 0.000 0.459 19 V N 3.609 123.375 119.914 -0.248 0.000 2.439 19 V HA 0.369 4.489 4.120 -0.000 0.000 0.282 19 V C 0.071 175.974 176.094 -0.319 0.000 1.039 19 V CA -0.493 61.709 62.300 -0.164 0.000 0.913 19 V CB 1.302 33.097 31.823 -0.046 0.000 0.983 19 V HN 0.672 nan 8.190 nan 0.000 0.460 20 Y N 2.560 122.763 120.300 -0.162 0.000 2.500 20 Y HA 0.546 5.096 4.550 -0.000 0.000 0.246 20 Y C 0.798 176.520 175.900 -0.296 0.000 1.146 20 Y CA -0.438 57.539 58.100 -0.206 0.000 1.230 20 Y CB 0.873 39.176 38.460 -0.261 0.000 1.214 20 Y HN 0.628 nan 8.280 nan 0.000 0.526 21 R N -0.267 120.176 120.500 -0.097 0.000 2.563 21 R HA 0.216 4.556 4.340 -0.000 0.000 0.262 21 R C -0.335 175.938 176.300 -0.046 0.000 1.128 21 R CA -0.204 55.821 56.100 -0.125 0.000 0.969 21 R CB 0.561 30.743 30.300 -0.196 0.000 1.251 21 R HN -0.141 nan 8.270 nan 0.000 0.442 22 D N 1.669 122.059 120.400 -0.017 0.000 2.271 22 D HA -0.152 4.488 4.640 -0.000 0.000 0.207 22 D C 0.401 176.705 176.300 0.006 0.000 0.983 22 D CA 1.360 55.362 54.000 0.003 0.000 0.878 22 D CB 0.249 41.057 40.800 0.015 0.000 0.920 22 D HN 0.558 nan 8.370 nan 0.000 0.479 23 D N 0.177 120.574 120.400 -0.005 0.000 2.239 23 D HA -0.168 4.472 4.640 -0.000 0.000 0.202 23 D C 1.798 178.106 176.300 0.014 0.000 0.993 23 D CA 0.558 54.557 54.000 -0.002 0.000 0.874 23 D CB 0.052 40.839 40.800 -0.021 0.000 0.922 23 D HN 0.281 nan 8.370 nan 0.000 0.464 24 I N 0.051 120.638 120.570 0.028 0.000 4.097 24 I HA 0.212 4.382 4.170 -0.000 0.000 0.198 24 I C 1.790 177.954 176.117 0.077 0.000 1.006 24 I CA 1.206 62.546 61.300 0.067 0.000 1.446 24 I CB -1.469 36.607 38.000 0.127 0.000 1.316 24 I HN 0.243 nan 8.210 nan 0.000 0.425 25 G N 0.252 109.113 108.800 0.102 0.000 2.685 25 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.387 25 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.387 25 G C 0.561 175.508 174.900 0.078 0.000 1.324 25 G CA 0.299 45.448 45.100 0.081 0.000 0.878 25 G HN 0.534 nan 8.290 nan 0.000 0.527 26 R N 0.745 121.278 120.500 0.056 0.000 2.226 26 R HA -0.136 4.204 4.340 -0.000 0.000 0.246 26 R C 2.266 178.587 176.300 0.036 0.000 1.161 26 R CA 2.651 58.775 56.100 0.040 0.000 0.997 26 R CB -0.568 29.752 30.300 0.032 0.000 0.870 26 R HN 0.575 nan 8.270 nan 0.000 0.465 27 N N 0.938 119.668 118.700 0.050 0.000 2.005 27 N HA -0.189 4.551 4.740 -0.000 0.000 0.194 27 N C 0.178 175.746 175.510 0.097 0.000 1.088 27 N CA 1.822 54.912 53.050 0.066 0.000 0.889 27 N CB -1.079 37.453 38.487 0.074 0.000 1.069 27 N HN 0.339 nan 8.380 nan 0.000 0.444 28 A N 0.448 123.354 122.820 0.144 0.000 2.897 28 A HA 0.345 4.665 4.320 -0.000 0.000 0.287 28 A C 0.889 178.537 177.584 0.107 0.000 1.748 28 A CA 0.342 52.561 52.037 0.304 0.000 1.397 28 A CB -0.425 18.677 19.000 0.169 0.000 1.049 28 A HN 0.394 nan 8.150 nan 0.000 0.592 29 V N 0.731 120.683 119.914 0.063 0.000 3.382 29 V HA -0.031 4.089 4.120 -0.000 0.000 0.214 29 V C 1.276 177.385 176.094 0.025 0.000 1.651 29 V CA 1.190 63.418 62.300 -0.120 0.000 0.975 29 V CB -0.705 30.851 31.823 -0.444 0.000 1.008 29 V HN 0.619 nan 8.190 nan 0.000 0.478 30 D N 1.193 121.593 120.400 -0.001 0.000 2.149 30 D HA 0.088 4.728 4.640 -0.000 0.000 0.201 30 D C 2.025 178.277 176.300 -0.080 0.000 0.972 30 D CA 1.866 55.848 54.000 -0.029 0.000 0.835 30 D CB 0.261 41.051 40.800 -0.018 0.000 0.966 30 D HN 0.666 nan 8.370 nan 0.000 0.476 31 A N 0.001 122.804 122.820 -0.029 0.000 1.884 31 A HA -0.214 4.106 4.320 -0.000 0.000 0.219 31 A C 2.231 179.625 177.584 -0.317 0.000 1.197 31 A CA 1.633 53.620 52.037 -0.084 0.000 0.637 31 A CB -1.258 17.811 19.000 0.115 0.000 0.827 31 A HN 0.414 nan 8.150 nan 0.000 0.450 32 F N 0.278 119.906 119.950 -0.538 0.000 2.163 32 F HA -0.051 4.476 4.527 -0.000 0.000 0.297 32 F C 2.359 177.767 175.800 -0.652 0.000 1.094 32 F CA 1.694 59.238 58.000 -0.761 0.000 1.290 32 F CB -0.287 38.411 39.000 -0.503 0.000 1.017 32 F HN 0.215 nan 8.300 nan 0.000 0.483 33 R N 0.110 120.253 120.500 -0.594 0.000 2.082 33 R HA -0.155 4.185 4.340 -0.000 0.000 0.234 33 R C 1.827 177.785 176.300 -0.571 0.000 1.136 33 R CA 2.050 57.709 56.100 -0.735 0.000 0.935 33 R CB -1.005 29.076 30.300 -0.364 0.000 0.842 33 R HN 0.290 nan 8.270 nan 0.000 0.430 34 V N 1.402 121.123 119.914 -0.322 0.000 3.620 34 V HA 0.062 4.182 4.120 -0.000 0.000 0.286 34 V C 0.730 176.670 176.094 -0.256 0.000 1.288 34 V CA 0.738 62.929 62.300 -0.182 0.000 1.178 34 V CB -0.258 31.489 31.823 -0.127 0.000 0.986 34 V HN 0.392 nan 8.190 nan 0.000 0.431 35 N N -1.935 116.513 118.700 -0.421 0.000 2.272 35 N HA 0.121 4.861 4.740 -0.000 0.000 0.228 35 N C 1.175 176.391 175.510 -0.491 0.000 1.206 35 N CA 0.744 53.565 53.050 -0.382 0.000 0.855 35 N CB 1.729 40.008 38.487 -0.346 0.000 1.248 35 N HN 0.329 nan 8.380 nan 0.000 0.476 36 V N 1.280 120.701 119.914 -0.822 0.000 2.854 36 V HA 0.174 4.294 4.120 -0.000 0.000 0.236 36 V C 2.140 177.592 176.094 -1.069 0.000 1.157 36 V CA 0.283 62.026 62.300 -0.929 0.000 1.187 36 V CB 0.273 31.333 31.823 -1.273 0.000 0.949 36 V HN 0.051 nan 8.190 nan 0.000 0.488 37 I N 0.158 119.815 120.570 -1.522 0.000 2.179 37 I HA -0.178 3.992 4.170 -0.000 0.000 0.242 37 I C 1.409 176.997 176.117 -0.881 0.000 1.088 37 I CA 1.402 61.803 61.300 -1.499 0.000 1.357 37 I CB -0.368 36.593 38.000 -1.732 0.000 1.051 37 I HN 0.388 nan 8.210 nan 0.000 0.409 38 H N 1.654 120.406 119.070 -0.530 0.000 2.638 38 H HA 0.451 5.007 4.556 -0.000 0.000 0.293 38 H C 0.233 175.407 175.328 -0.258 0.000 1.316 38 H CA -0.295 55.565 56.048 -0.313 0.000 1.099 38 H CB -0.403 29.198 29.762 -0.267 0.000 1.515 38 H HN 0.175 nan 8.280 nan 0.000 0.505 39 A N 0.884 123.592 122.820 -0.187 0.000 2.388 39 A HA 0.325 4.645 4.320 -0.000 0.000 0.257 39 A C 1.041 178.583 177.584 -0.070 0.000 1.095 39 A CA -0.313 51.640 52.037 -0.140 0.000 0.791 39 A CB 1.067 19.974 19.000 -0.155 0.000 1.029 39 A HN 0.493 nan 8.150 nan 0.000 0.489 40 R N 0.307 120.769 120.500 -0.064 0.000 1.835 40 R HA 0.087 4.427 4.340 -0.000 0.000 0.162 40 R C 1.703 177.969 176.300 -0.057 0.000 1.911 40 R CA 0.437 56.511 56.100 -0.043 0.000 1.491 40 R CB -0.266 30.009 30.300 -0.041 0.000 1.166 40 R HN 0.866 nan 8.270 nan 0.000 0.478 41 Q N 0.797 120.549 119.800 -0.080 0.000 2.389 41 Q HA -0.016 4.324 4.340 -0.000 0.000 0.204 41 Q C 0.178 176.125 176.000 -0.089 0.000 0.944 41 Q CA 0.240 55.980 55.803 -0.106 0.000 0.908 41 Q CB 0.324 28.982 28.738 -0.133 0.000 1.002 41 Q HN 0.073 nan 8.270 nan 0.000 0.493 42 Q N 1.726 121.480 119.800 -0.077 0.000 2.297 42 Q HA 0.101 4.441 4.340 -0.000 0.000 0.267 42 Q C -0.812 175.161 176.000 -0.046 0.000 1.006 42 Q CA -0.185 55.579 55.803 -0.065 0.000 0.896 42 Q CB 0.993 29.686 28.738 -0.075 0.000 1.186 42 Q HN 0.086 nan 8.270 nan 0.000 0.392 43 V N 3.292 123.188 119.914 -0.030 0.000 2.387 43 V HA 0.391 4.511 4.120 -0.000 0.000 0.260 43 V C 0.107 176.209 176.094 0.015 0.000 1.054 43 V CA -0.677 61.619 62.300 -0.007 0.000 0.967 43 V CB -0.034 31.787 31.823 -0.004 0.000 1.036 43 V HN 0.723 nan 8.190 nan 0.000 0.481 44 R N 3.365 123.887 120.500 0.037 0.000 2.679 44 R HA 0.488 4.828 4.340 -0.000 0.000 0.268 44 R C 0.226 176.593 176.300 0.112 0.000 1.044 44 R CA 0.185 56.336 56.100 0.084 0.000 1.105 44 R CB 0.370 30.759 30.300 0.147 0.000 0.989 44 R HN 0.801 nan 8.270 nan 0.000 0.447 45 S N 1.382 117.169 115.700 0.145 0.000 2.595 45 S HA 0.299 4.769 4.470 -0.000 0.000 0.281 45 S C -1.914 172.792 174.600 0.176 0.000 1.117 45 S CA -1.279 56.994 58.200 0.121 0.000 0.873 45 S CB 2.084 65.327 63.200 0.072 0.000 1.108 45 S HN 0.435 nan 8.310 nan 0.000 0.477 46 P HA -0.058 nan 4.420 nan 0.000 0.215 46 P C 0.267 177.694 177.300 0.212 0.000 1.157 46 P CA 0.796 63.894 63.100 -0.004 0.000 0.868 46 P CB 0.128 31.752 31.700 -0.126 0.000 0.788 47 V N -0.343 119.673 119.914 0.171 0.000 2.417 47 V HA 0.595 4.715 4.120 -0.000 0.000 0.291 47 V C -0.978 175.146 176.094 0.050 0.000 1.024 47 V CA -0.372 61.935 62.300 0.012 0.000 0.861 47 V CB 1.400 33.045 31.823 -0.297 0.000 0.985 47 V HN 0.136 nan 8.190 nan 0.000 0.436 48 T N 3.598 118.221 114.554 0.114 0.000 2.881 48 T HA 0.457 4.807 4.350 -0.000 0.000 0.290 48 T C -0.648 174.149 174.700 0.163 0.000 1.000 48 T CA -0.636 61.538 62.100 0.123 0.000 0.978 48 T CB 1.346 70.291 68.868 0.129 0.000 0.997 48 T HN 0.761 nan 8.240 nan 0.000 0.443 49 N N 2.582 121.346 118.700 0.108 0.000 2.479 49 N HA 0.443 5.183 4.740 -0.000 0.000 0.285 49 N C -1.054 174.538 175.510 0.136 0.000 1.075 49 N CA -0.571 52.564 53.050 0.143 0.000 0.967 49 N CB 0.793 39.325 38.487 0.075 0.000 1.137 49 N HN 0.709 nan 8.380 nan 0.000 0.472 50 I N 2.603 123.303 120.570 0.217 0.000 2.595 50 I HA 0.235 4.405 4.170 -0.000 0.000 0.276 50 I C -0.082 176.135 176.117 0.167 0.000 1.109 50 I CA -0.483 60.905 61.300 0.147 0.000 1.084 50 I CB 1.261 39.315 38.000 0.090 0.000 1.206 50 I HN 0.685 nan 8.210 nan 0.000 0.486 51 A N 4.542 127.420 122.820 0.095 0.000 2.971 51 A HA -0.173 4.147 4.320 -0.000 0.000 0.283 51 A C 1.048 178.679 177.584 0.078 0.000 1.410 51 A CA 0.650 52.734 52.037 0.078 0.000 0.735 51 A CB -1.525 17.525 19.000 0.083 0.000 1.056 51 A HN 0.955 nan 8.150 nan 0.000 0.465 52 R N -2.013 118.525 120.500 0.064 0.000 3.826 52 R HA -0.206 4.134 4.340 -0.000 0.000 0.295 52 R C -0.034 176.295 176.300 0.047 0.000 1.200 52 R CA 1.778 57.907 56.100 0.048 0.000 0.818 52 R CB -2.024 28.295 30.300 0.032 0.000 1.216 52 R HN 1.032 nan 8.270 nan 0.000 0.513 53 T N -0.480 114.122 114.554 0.081 0.000 2.812 53 T HA 0.451 4.801 4.350 -0.000 0.000 0.282 53 T C -0.259 174.479 174.700 0.064 0.000 0.990 53 T CA -0.688 61.432 62.100 0.034 0.000 0.960 53 T CB 2.022 70.916 68.868 0.044 0.000 0.948 53 T HN -0.002 nan 8.240 nan 0.000 0.438 54 S N 2.266 117.947 115.700 -0.032 0.000 2.554 54 S HA 0.650 5.119 4.470 -0.000 0.000 0.278 54 S C -0.879 173.685 174.600 -0.060 0.000 1.242 54 S CA -0.649 57.567 58.200 0.026 0.000 1.051 54 S CB 0.289 63.496 63.200 0.012 0.000 0.986 54 S HN 0.543 nan 8.310 nan 0.000 0.502 55 F N 2.389 122.360 119.950 0.035 0.000 2.513 55 F HA 0.437 4.964 4.527 -0.000 0.000 0.358 55 F C -0.759 175.091 175.800 0.082 0.000 1.118 55 F CA -0.914 57.156 58.000 0.116 0.000 1.037 55 F CB 0.504 39.612 39.000 0.181 0.000 1.276 55 F HN 0.413 nan 8.300 nan 0.000 0.446 56 F N 3.764 123.766 119.950 0.086 0.000 2.438 56 F HA 0.318 4.844 4.527 -0.000 0.000 0.356 56 F C 0.779 176.690 175.800 0.184 0.000 1.099 56 F CA -0.529 57.459 58.000 -0.019 0.000 1.185 56 F CB 0.320 39.006 39.000 -0.524 0.000 1.115 56 F HN 0.454 nan 8.300 nan 0.000 0.526 57 H N 1.264 120.631 119.070 0.494 0.000 2.980 57 H HA 0.818 5.374 4.556 -0.000 0.000 0.367 57 H C -1.766 173.867 175.328 0.509 0.000 1.206 57 H CA -1.246 55.073 56.048 0.451 0.000 1.126 57 H CB 1.582 31.649 29.762 0.508 0.000 1.838 57 H HN 0.553 nan 8.280 nan 0.000 0.552 58 V N -0.223 119.953 119.914 0.437 0.000 2.888 58 V HA 0.518 4.637 4.120 -0.000 0.000 0.309 58 V C -0.916 175.347 176.094 0.283 0.000 1.114 58 V CA -1.060 61.394 62.300 0.256 0.000 0.940 58 V CB 2.181 34.113 31.823 0.182 0.000 1.021 58 V HN 0.722 nan 8.190 nan 0.000 0.426 59 K N 2.310 122.772 120.400 0.104 0.000 2.118 59 K HA 0.587 4.907 4.320 -0.000 0.000 0.267 59 K C -0.152 176.418 176.600 -0.050 0.000 0.991 59 K CA -0.544 55.678 56.287 -0.108 0.000 0.916 59 K CB 2.385 34.651 32.500 -0.390 0.000 1.041 59 K HN 0.837 nan 8.250 nan 0.000 0.455 60 R N 0.396 120.864 120.500 -0.055 0.000 2.207 60 R HA 0.208 4.548 4.340 -0.000 0.000 0.184 60 R C 1.068 177.330 176.300 -0.064 0.000 1.280 60 R CA 0.740 56.823 56.100 -0.029 0.000 1.166 60 R CB -0.175 30.134 30.300 0.015 0.000 1.116 60 R HN 0.553 nan 8.270 nan 0.000 0.494 61 S N 0.229 115.895 115.700 -0.056 0.000 3.161 61 S HA 0.193 4.662 4.470 -0.000 0.000 0.214 61 S C 0.316 174.840 174.600 -0.126 0.000 1.105 61 S CA -0.345 57.814 58.200 -0.068 0.000 1.369 61 S CB -0.059 63.129 63.200 -0.021 0.000 0.959 61 S HN 0.244 nan 8.310 nan 0.000 0.572 62 N N 1.020 119.666 118.700 -0.091 0.000 2.375 62 N HA 0.302 5.042 4.740 -0.000 0.000 0.220 62 N C -1.270 174.227 175.510 -0.020 0.000 1.170 62 N CA 0.197 53.189 53.050 -0.095 0.000 0.833 62 N CB -0.441 38.010 38.487 -0.059 0.000 1.069 62 N HN 0.162 nan 8.380 nan 0.000 0.479 63 I N 0.247 120.790 120.570 -0.045 0.000 2.389 63 I HA 0.274 4.444 4.170 -0.000 0.000 0.288 63 I C -0.468 175.684 176.117 0.059 0.000 0.999 63 I CA -0.923 60.425 61.300 0.080 0.000 1.129 63 I CB 0.805 38.875 38.000 0.117 0.000 1.288 63 I HN 0.000 nan 8.210 nan 0.000 0.444 64 W N 7.966 129.413 121.300 0.245 0.000 2.261 64 W HA 0.638 5.298 4.660 -0.000 0.000 0.323 64 W C -0.433 176.306 176.519 0.367 0.000 1.243 64 W CA -0.472 57.075 57.345 0.338 0.000 1.210 64 W CB 0.712 30.421 29.460 0.415 0.000 1.149 64 W HN 0.287 nan 8.180 nan 0.000 0.562 65 L N 1.149 122.727 121.223 0.590 0.000 2.526 65 L HA 0.975 5.315 4.340 -0.000 0.000 0.263 65 L C -0.983 176.104 176.870 0.362 0.000 0.943 65 L CA -1.155 53.937 54.840 0.419 0.000 0.859 65 L CB 1.641 43.843 42.059 0.238 0.000 1.313 65 L HN 0.451 nan 8.230 nan 0.000 0.406 66 A N 2.403 125.382 122.820 0.266 0.000 2.422 66 A HA 0.955 5.275 4.320 -0.000 0.000 0.302 66 A C -0.482 177.182 177.584 0.135 0.000 1.041 66 A CA -0.123 52.006 52.037 0.153 0.000 0.708 66 A CB 1.806 20.611 19.000 -0.326 0.000 1.257 66 A HN 1.270 nan 8.150 nan 0.000 0.414 67 A N 1.429 124.307 122.820 0.096 0.000 2.306 67 A HA 0.713 5.033 4.320 -0.000 0.000 0.314 67 A C -0.449 177.143 177.584 0.014 0.000 1.164 67 A CA -0.401 51.628 52.037 -0.014 0.000 0.822 67 A CB 0.733 19.644 19.000 -0.148 0.000 1.130 67 A HN 1.225 nan 8.150 nan 0.000 0.496 68 V N 1.221 121.096 119.914 -0.065 0.000 2.628 68 V HA 0.780 4.900 4.120 -0.000 0.000 0.306 68 V C 0.270 176.262 176.094 -0.171 0.000 1.045 68 V CA -0.259 61.934 62.300 -0.179 0.000 0.905 68 V CB 1.867 33.588 31.823 -0.170 0.000 0.997 68 V HN 1.057 nan 8.190 nan 0.000 0.436 69 T N 2.617 117.075 114.554 -0.160 0.000 2.900 69 T HA 0.426 4.776 4.350 -0.000 0.000 0.303 69 T C 0.066 174.708 174.700 -0.097 0.000 1.142 69 T CA -0.505 61.522 62.100 -0.123 0.000 1.007 69 T CB 2.018 70.828 68.868 -0.097 0.000 1.156 69 T HN 0.705 nan 8.240 nan 0.000 0.490 70 K N 1.150 121.503 120.400 -0.079 0.000 2.358 70 K HA 0.304 4.624 4.320 -0.000 0.000 0.197 70 K C 0.379 176.961 176.600 -0.030 0.000 1.025 70 K CA 0.072 56.331 56.287 -0.048 0.000 1.104 70 K CB 0.405 32.882 32.500 -0.038 0.000 0.855 70 K HN 0.487 nan 8.250 nan 0.000 0.531 71 Q N -0.154 119.622 119.800 -0.040 0.000 2.169 71 Q HA 0.162 4.502 4.340 -0.000 0.000 0.234 71 Q C -0.393 175.602 176.000 -0.009 0.000 0.980 71 Q CA -0.498 55.286 55.803 -0.031 0.000 0.941 71 Q CB 0.785 29.489 28.738 -0.058 0.000 1.199 71 Q HN 0.036 nan 8.270 nan 0.000 0.496 72 N N 1.277 119.972 118.700 -0.009 0.000 3.298 72 N HA 0.098 4.838 4.740 -0.000 0.000 0.292 72 N C -0.565 174.942 175.510 -0.005 0.000 1.271 72 N CA -0.231 52.824 53.050 0.008 0.000 1.184 72 N CB 0.231 38.721 38.487 0.005 0.000 1.452 72 N HN 0.432 nan 8.380 nan 0.000 0.534 73 V N 0.968 120.879 119.914 -0.005 0.000 3.185 73 V HA 0.167 4.287 4.120 -0.000 0.000 0.305 73 V C 0.705 176.783 176.094 -0.026 0.000 1.090 73 V CA -0.805 61.455 62.300 -0.067 0.000 1.107 73 V CB 1.004 32.724 31.823 -0.171 0.000 1.061 73 V HN 0.430 nan 8.190 nan 0.000 0.480 74 N N 2.214 120.865 118.700 -0.082 0.000 2.400 74 N HA 0.158 4.898 4.740 -0.000 0.000 0.267 74 N C 1.018 176.516 175.510 -0.020 0.000 1.208 74 N CA 0.670 53.696 53.050 -0.040 0.000 0.951 74 N CB 1.245 39.693 38.487 -0.066 0.000 1.227 74 N HN 0.983 nan 8.380 nan 0.000 0.488 75 A N 4.898 127.787 122.820 0.114 0.000 1.865 75 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 75 A C 2.202 179.915 177.584 0.216 0.000 1.191 75 A CA 1.994 54.213 52.037 0.303 0.000 0.623 75 A CB -0.997 18.195 19.000 0.319 0.000 0.826 75 A HN 0.764 nan 8.150 nan 0.000 0.444 76 A N -0.652 122.278 122.820 0.184 0.000 1.903 76 A HA -0.281 4.039 4.320 -0.000 0.000 0.219 76 A C 2.307 179.964 177.584 0.122 0.000 1.191 76 A CA 2.313 54.471 52.037 0.201 0.000 0.638 76 A CB -0.651 18.433 19.000 0.139 0.000 0.823 76 A HN 0.639 nan 8.150 nan 0.000 0.451 77 M N -0.332 119.273 119.600 0.008 0.000 2.080 77 M HA -0.155 4.325 4.480 -0.000 0.000 0.260 77 M C 1.959 178.181 176.300 -0.129 0.000 1.068 77 M CA 2.157 57.426 55.300 -0.052 0.000 1.109 77 M CB -0.292 32.244 32.600 -0.108 0.000 1.342 77 M HN 0.247 nan 8.290 nan 0.000 0.405 78 V N 0.315 120.014 119.914 -0.358 0.000 2.594 78 V HA -0.269 3.851 4.120 -0.000 0.000 0.253 78 V C 1.986 177.841 176.094 -0.399 0.000 1.069 78 V CA 1.733 63.695 62.300 -0.562 0.000 1.082 78 V CB -0.914 30.100 31.823 -1.349 0.000 0.680 78 V HN 0.428 nan 8.190 nan 0.000 0.469 79 F N -0.303 119.541 119.950 -0.177 0.000 2.163 79 F HA -0.070 4.457 4.527 -0.000 0.000 0.297 79 F C 2.608 178.084 175.800 -0.541 0.000 1.094 79 F CA 1.024 58.781 58.000 -0.406 0.000 1.290 79 F CB -0.166 38.649 39.000 -0.309 0.000 1.017 79 F HN 0.070 nan 8.300 nan 0.000 0.483 80 E N 0.198 120.424 120.200 0.045 0.000 2.118 80 E HA -0.246 4.104 4.350 -0.000 0.000 0.195 80 E C 1.972 178.630 176.600 0.097 0.000 0.992 80 E CA 1.254 57.763 56.400 0.182 0.000 0.804 80 E CB -0.717 29.079 29.700 0.161 0.000 0.741 80 E HN 0.461 nan 8.360 nan 0.000 0.458 81 F N 0.987 120.879 119.950 -0.097 0.000 2.113 81 F HA -0.093 4.434 4.527 -0.000 0.000 0.297 81 F C 2.185 177.921 175.800 -0.108 0.000 1.103 81 F CA 0.969 58.902 58.000 -0.112 0.000 1.248 81 F CB -0.353 38.537 39.000 -0.183 0.000 0.999 81 F HN -0.092 nan 8.300 nan 0.000 0.475 82 L N -0.671 120.402 121.223 -0.251 0.000 2.127 82 L HA -0.261 4.079 4.340 -0.000 0.000 0.211 82 L C 2.330 179.053 176.870 -0.245 0.000 1.089 82 L CA 1.032 55.679 54.840 -0.321 0.000 0.757 82 L CB -0.715 41.266 42.059 -0.130 0.000 0.899 82 L HN 0.216 nan 8.230 nan 0.000 0.434 83 Y N -0.088 120.163 120.300 -0.081 0.000 2.109 83 Y HA -0.281 4.269 4.550 -0.000 0.000 0.285 83 Y C 2.622 178.434 175.900 -0.148 0.000 1.131 83 Y CA 1.279 59.336 58.100 -0.071 0.000 1.121 83 Y CB -0.811 37.637 38.460 -0.019 0.000 0.987 83 Y HN 0.059 nan 8.280 nan 0.000 0.495 84 K N 0.765 121.151 120.400 -0.025 0.000 2.044 84 K HA -0.286 4.033 4.320 -0.000 0.000 0.210 84 K C 2.154 178.623 176.600 -0.218 0.000 1.049 84 K CA 2.321 58.539 56.287 -0.115 0.000 0.927 84 K CB -0.397 32.026 32.500 -0.129 0.000 0.713 84 K HN 0.433 nan 8.250 nan 0.000 0.443 85 M N -0.503 118.839 119.600 -0.430 0.000 2.446 85 M HA -0.117 4.363 4.480 -0.000 0.000 0.263 85 M C 1.520 177.679 176.300 -0.236 0.000 1.066 85 M CA 1.527 56.572 55.300 -0.424 0.000 1.087 85 M CB -0.118 32.064 32.600 -0.696 0.000 1.406 85 M HN 0.144 nan 8.290 nan 0.000 0.459 86 C N 0.719 119.922 119.300 -0.162 0.000 2.527 86 C HA 0.058 4.518 4.460 -0.000 0.000 0.280 86 C C 2.115 177.041 174.990 -0.105 0.000 1.353 86 C CA 0.205 59.164 59.018 -0.099 0.000 1.749 86 C CB -0.600 27.125 27.740 -0.025 0.000 2.088 86 C HN 0.595 nan 8.230 nan 0.000 0.508 87 D N 1.210 121.558 120.400 -0.087 0.000 2.097 87 D HA -0.097 4.543 4.640 -0.000 0.000 0.197 87 D C 2.197 178.449 176.300 -0.080 0.000 0.984 87 D CA 1.193 55.150 54.000 -0.073 0.000 0.826 87 D CB -0.520 40.251 40.800 -0.049 0.000 0.973 87 D HN 0.250 nan 8.370 nan 0.000 0.460 88 V N 1.254 121.118 119.914 -0.085 0.000 2.287 88 V HA -0.267 3.853 4.120 -0.000 0.000 0.248 88 V C 2.553 178.577 176.094 -0.118 0.000 1.053 88 V CA 1.545 63.814 62.300 -0.052 0.000 1.027 88 V CB -0.486 31.274 31.823 -0.105 0.000 0.646 88 V HN 0.178 nan 8.190 nan 0.000 0.447 89 M N -0.271 119.183 119.600 -0.243 0.000 2.213 89 M HA -0.108 4.372 4.480 -0.000 0.000 0.263 89 M C 1.925 177.778 176.300 -0.745 0.000 1.062 89 M CA 1.873 56.892 55.300 -0.469 0.000 1.105 89 M CB -0.180 32.239 32.600 -0.302 0.000 1.385 89 M HN 0.385 nan 8.290 nan 0.000 0.417 90 A N -0.881 121.710 122.820 -0.381 0.000 2.178 90 A HA 0.303 4.623 4.320 -0.000 0.000 0.211 90 A C 2.026 179.497 177.584 -0.189 0.000 1.157 90 A CA 0.906 52.763 52.037 -0.301 0.000 0.780 90 A CB -0.517 18.392 19.000 -0.152 0.000 0.828 90 A HN 0.527 nan 8.150 nan 0.000 0.476 91 A N -1.547 121.209 122.820 -0.106 0.000 2.067 91 A HA 0.117 4.436 4.320 -0.000 0.000 0.217 91 A C 1.747 179.304 177.584 -0.045 0.000 1.156 91 A CA 0.984 53.001 52.037 -0.033 0.000 0.683 91 A CB -0.466 18.560 19.000 0.044 0.000 0.808 91 A HN 0.515 nan 8.150 nan 0.000 0.455 92 Y N -1.558 118.593 120.300 -0.249 0.000 2.509 92 Y HA 0.221 4.770 4.550 -0.000 0.000 0.270 92 Y C 0.481 176.415 175.900 0.055 0.000 1.103 92 Y CA 0.104 58.150 58.100 -0.090 0.000 1.278 92 Y CB 0.312 38.772 38.460 -0.001 0.000 1.087 92 Y HN 0.440 nan 8.280 nan 0.000 0.542 93 F N -3.198 116.826 119.950 0.124 0.000 2.455 93 F HA 0.609 5.136 4.527 -0.000 0.000 0.365 93 F C 0.750 176.568 175.800 0.031 0.000 1.365 93 F CA -0.794 57.240 58.000 0.058 0.000 1.038 93 F CB -0.197 38.833 39.000 0.050 0.000 1.408 93 F HN 0.036 nan 8.300 nan 0.000 0.498 94 G N 2.010 110.805 108.800 -0.009 0.000 2.660 94 G HA2 -0.417 3.543 3.960 -0.000 0.000 0.321 94 G HA3 -0.417 3.543 3.960 -0.000 0.000 0.321 94 G C 0.120 175.027 174.900 0.012 0.000 1.246 94 G CA 0.644 45.745 45.100 0.001 0.000 1.000 94 G HN 0.702 nan 8.290 nan 0.000 0.550 95 K N 1.901 122.335 120.400 0.057 0.000 2.524 95 K HA 0.190 4.510 4.320 -0.000 0.000 0.279 95 K C 1.410 178.080 176.600 0.118 0.000 0.993 95 K CA 0.569 56.890 56.287 0.057 0.000 1.030 95 K CB 0.077 32.607 32.500 0.050 0.000 0.891 95 K HN 0.570 nan 8.250 nan 0.000 0.488 96 I N 2.721 123.342 120.570 0.084 0.000 3.585 96 I HA 0.084 4.254 4.170 -0.000 0.000 0.325 96 I C 0.162 176.354 176.117 0.125 0.000 1.370 96 I CA -0.393 60.990 61.300 0.138 0.000 1.298 96 I CB -1.878 36.163 38.000 0.067 0.000 1.387 96 I HN 0.440 nan 8.210 nan 0.000 0.466 97 S N 0.125 115.892 115.700 0.111 0.000 2.624 97 S HA 0.149 4.619 4.470 -0.000 0.000 0.263 97 S C 1.052 175.682 174.600 0.050 0.000 1.287 97 S CA -0.350 57.889 58.200 0.064 0.000 0.990 97 S CB 2.046 65.272 63.200 0.044 0.000 0.950 97 S HN 0.511 nan 8.310 nan 0.000 0.561 98 E N -0.126 120.102 120.200 0.046 0.000 2.268 98 E HA -0.179 4.170 4.350 -0.000 0.000 0.195 98 E C 1.526 178.120 176.600 -0.010 0.000 0.995 98 E CA 0.992 57.419 56.400 0.044 0.000 0.836 98 E CB -0.043 29.714 29.700 0.095 0.000 0.763 98 E HN 0.736 nan 8.360 nan 0.000 0.491 99 E N 1.016 121.207 120.200 -0.016 0.000 2.016 99 E HA -0.121 4.229 4.350 -0.000 0.000 0.190 99 E C 1.451 177.973 176.600 -0.130 0.000 0.985 99 E CA 1.731 58.101 56.400 -0.049 0.000 0.802 99 E CB -0.196 29.490 29.700 -0.023 0.000 0.762 99 E HN 0.340 nan 8.360 nan 0.000 0.448 100 N N -0.457 118.165 118.700 -0.130 0.000 2.364 100 N HA -0.097 4.643 4.740 -0.000 0.000 0.183 100 N C 1.641 176.805 175.510 -0.577 0.000 1.022 100 N CA 0.855 53.725 53.050 -0.299 0.000 0.883 100 N CB -0.018 38.403 38.487 -0.111 0.000 0.965 100 N HN 0.204 nan 8.380 nan 0.000 0.438 101 I N 0.853 121.201 120.570 -0.370 0.000 2.585 101 I HA -0.103 4.067 4.170 -0.000 0.000 0.254 101 I C 2.036 177.759 176.117 -0.657 0.000 1.129 101 I CA 0.662 61.705 61.300 -0.428 0.000 1.455 101 I CB -0.009 37.882 38.000 -0.181 0.000 1.111 101 I HN -0.025 nan 8.210 nan 0.000 0.433 102 K N 0.869 120.947 120.400 -0.536 0.000 2.281 102 K HA -0.134 4.186 4.320 -0.000 0.000 0.203 102 K C 1.005 177.164 176.600 -0.734 0.000 1.046 102 K CA 1.055 56.923 56.287 -0.698 0.000 0.938 102 K CB -0.125 32.264 32.500 -0.185 0.000 0.737 102 K HN 0.234 nan 8.250 nan 0.000 0.458 103 N N 0.295 118.688 118.700 -0.511 0.000 2.280 103 N HA 0.018 4.758 4.740 -0.000 0.000 0.192 103 N C -0.423 174.894 175.510 -0.322 0.000 1.109 103 N CA 0.418 53.274 53.050 -0.324 0.000 0.855 103 N CB 0.557 38.895 38.487 -0.248 0.000 0.974 103 N HN 0.182 nan 8.380 nan 0.000 0.482 104 N N -1.483 116.941 118.700 -0.459 0.000 2.286 104 N HA 0.168 4.908 4.740 -0.000 0.000 0.245 104 N C -0.002 175.431 175.510 -0.128 0.000 1.363 104 N CA -0.128 52.751 53.050 -0.284 0.000 0.822 104 N CB 0.418 38.622 38.487 -0.471 0.000 1.345 104 N HN -0.110 nan 8.380 nan 0.000 0.494 105 F N 1.082 121.029 119.950 -0.006 0.000 2.063 105 F HA -0.349 4.178 4.527 -0.000 0.000 0.297 105 F C 2.372 178.283 175.800 0.186 0.000 1.099 105 F CA 1.782 59.839 58.000 0.095 0.000 1.220 105 F CB -0.964 38.132 39.000 0.160 0.000 0.972 105 F HN -0.041 nan 8.300 nan 0.000 0.487 106 V N -0.625 119.487 119.914 0.330 0.000 2.223 106 V HA -0.272 3.848 4.120 -0.000 0.000 0.244 106 V C 2.286 178.490 176.094 0.184 0.000 1.045 106 V CA 1.585 64.029 62.300 0.241 0.000 1.000 106 V CB -1.497 30.424 31.823 0.162 0.000 0.635 106 V HN 0.345 nan 8.190 nan 0.000 0.445 107 L N 0.626 121.926 121.223 0.129 0.000 2.034 107 L HA -0.223 4.117 4.340 -0.000 0.000 0.217 107 L C 2.306 179.222 176.870 0.077 0.000 1.077 107 L CA 2.098 57.003 54.840 0.108 0.000 0.769 107 L CB -0.727 41.411 42.059 0.132 0.000 0.890 107 L HN 0.346 nan 8.230 nan 0.000 0.435 108 I N -2.171 118.442 120.570 0.073 0.000 2.133 108 I HA -0.315 3.855 4.170 -0.000 0.000 0.238 108 I C 2.354 178.494 176.117 0.040 0.000 1.074 108 I CA 1.461 62.775 61.300 0.023 0.000 1.342 108 I CB -0.764 37.213 38.000 -0.038 0.000 1.053 108 I HN 0.185 nan 8.210 nan 0.000 0.404 109 Y N 1.187 121.535 120.300 0.080 0.000 2.241 109 Y HA -0.290 4.260 4.550 -0.000 0.000 0.286 109 Y C 2.678 178.610 175.900 0.053 0.000 1.166 109 Y CA 1.996 60.137 58.100 0.068 0.000 1.203 109 Y CB -0.393 38.108 38.460 0.068 0.000 0.977 109 Y HN 0.326 nan 8.280 nan 0.000 0.529 110 E N -0.773 119.549 120.200 0.203 0.000 2.170 110 E HA -0.129 4.221 4.350 -0.000 0.000 0.191 110 E C 2.118 178.775 176.600 0.095 0.000 0.981 110 E CA 0.362 56.844 56.400 0.136 0.000 0.830 110 E CB -0.197 29.575 29.700 0.120 0.000 0.775 110 E HN 0.266 nan 8.360 nan 0.000 0.470 111 L N 1.218 122.471 121.223 0.050 0.000 2.083 111 L HA -0.120 4.220 4.340 -0.000 0.000 0.209 111 L C 2.184 179.073 176.870 0.031 0.000 1.083 111 L CA 1.376 56.205 54.840 -0.017 0.000 0.752 111 L CB -0.840 41.145 42.059 -0.125 0.000 0.899 111 L HN 0.360 nan 8.230 nan 0.000 0.433 112 L N -0.368 120.901 121.223 0.077 0.000 1.976 112 L HA -0.211 4.129 4.340 -0.000 0.000 0.209 112 L C 1.072 178.050 176.870 0.180 0.000 1.071 112 L CA 1.193 56.117 54.840 0.140 0.000 0.746 112 L CB -0.503 41.661 42.059 0.174 0.000 0.890 112 L HN 0.202 nan 8.230 nan 0.000 0.432 113 D N -0.151 120.353 120.400 0.173 0.000 2.813 113 D HA -0.069 4.571 4.640 -0.000 0.000 0.248 113 D C 0.930 177.296 176.300 0.109 0.000 1.254 113 D CA 0.638 54.734 54.000 0.160 0.000 0.921 113 D CB 0.365 41.233 40.800 0.113 0.000 1.118 113 D HN 0.321 nan 8.370 nan 0.000 0.450 114 E N -0.698 119.554 120.200 0.087 0.000 2.521 114 E HA 0.010 4.360 4.350 -0.000 0.000 0.199 114 E C 0.799 177.400 176.600 0.002 0.000 1.006 114 E CA -0.177 56.238 56.400 0.026 0.000 1.630 114 E CB -0.192 29.523 29.700 0.025 0.000 2.725 114 E HN 0.095 nan 8.360 nan 0.000 1.103 115 I N 1.024 121.628 120.570 0.057 0.000 3.812 115 I HA 0.438 4.608 4.170 -0.000 0.000 0.320 115 I C -0.854 175.355 176.117 0.154 0.000 1.276 115 I CA 0.095 61.459 61.300 0.107 0.000 1.164 115 I CB 0.371 38.445 38.000 0.123 0.000 1.009 115 I HN 0.080 nan 8.210 nan 0.000 0.431 116 L N 0.616 121.869 121.223 0.051 0.000 2.949 116 L HA 0.415 4.755 4.340 -0.000 0.000 0.258 116 L C -2.002 174.859 176.870 -0.015 0.000 0.941 116 L CA -0.291 54.486 54.840 -0.105 0.000 1.053 116 L CB 0.972 42.836 42.059 -0.325 0.000 1.550 116 L HN -0.072 nan 8.230 nan 0.000 0.493 117 D N 4.466 124.862 120.400 -0.008 0.000 2.381 117 D HA 0.405 5.045 4.640 -0.000 0.000 0.235 117 D C 0.222 176.574 176.300 0.086 0.000 1.068 117 D CA 0.139 54.179 54.000 0.066 0.000 0.832 117 D CB 0.774 41.575 40.800 0.002 0.000 1.101 117 D HN 0.508 nan 8.370 nan 0.000 0.515 118 F N 3.433 123.411 119.950 0.046 0.000 2.988 118 F HA -0.266 4.261 4.527 -0.000 0.000 0.287 118 F C 1.098 176.936 175.800 0.064 0.000 0.781 118 F CA 1.877 59.891 58.000 0.023 0.000 1.221 118 F CB -0.997 37.853 39.000 -0.250 0.000 1.392 118 F HN 0.667 nan 8.300 nan 0.000 0.425 119 G N -1.003 107.678 108.800 -0.199 0.000 2.175 119 G HA2 -0.343 3.616 3.960 -0.000 0.000 0.244 119 G HA3 -0.343 3.616 3.960 -0.000 0.000 0.244 119 G C 0.185 174.983 174.900 -0.170 0.000 0.982 119 G CA -0.033 44.833 45.100 -0.391 0.000 0.641 119 G HN 0.775 nan 8.290 nan 0.000 0.527 120 Y N 2.268 122.407 120.300 -0.267 0.000 2.365 120 Y HA 0.408 4.958 4.550 -0.000 0.000 0.340 120 Y C -1.599 174.141 175.900 -0.267 0.000 1.016 120 Y CA -2.397 55.575 58.100 -0.212 0.000 1.196 120 Y CB 1.181 39.600 38.460 -0.068 0.000 1.167 120 Y HN 0.022 nan 8.280 nan 0.000 0.509 121 P HA -0.038 nan 4.420 nan 0.000 0.269 121 P C -0.545 176.756 177.300 0.001 0.000 1.209 121 P CA -0.167 62.853 63.100 -0.134 0.000 0.776 121 P CB 1.255 32.904 31.700 -0.086 0.000 0.876 122 Q N 1.541 121.362 119.800 0.036 0.000 2.115 122 Q HA 0.105 4.445 4.340 -0.000 0.000 0.249 122 Q C -0.508 175.492 176.000 -0.000 0.000 0.830 122 Q CA -0.204 55.606 55.803 0.013 0.000 1.104 122 Q CB -0.691 28.042 28.738 -0.008 0.000 1.207 122 Q HN 0.527 nan 8.270 nan 0.000 0.464 123 N N -1.705 117.010 118.700 0.025 0.000 2.470 123 N HA -0.228 4.512 4.740 -0.000 0.000 0.292 123 N C -0.438 175.065 175.510 -0.011 0.000 1.531 123 N CA 0.723 53.780 53.050 0.010 0.000 0.780 123 N CB -0.869 37.616 38.487 -0.003 0.000 0.975 123 N HN 0.202 nan 8.380 nan 0.000 0.466 124 S N 2.156 117.855 115.700 -0.001 0.000 2.790 124 S HA 0.105 4.575 4.470 -0.000 0.000 0.162 124 S C 0.189 174.787 174.600 -0.003 0.000 0.792 124 S CA 1.301 59.492 58.200 -0.014 0.000 1.089 124 S CB -0.142 63.042 63.200 -0.026 0.000 0.666 124 S HN 0.785 nan 8.310 nan 0.000 0.521 125 E N -0.179 120.021 120.200 0.001 0.000 3.181 125 E HA -0.145 4.205 4.350 -0.000 0.000 0.293 125 E C 0.028 176.644 176.600 0.027 0.000 0.936 125 E CA 0.605 57.010 56.400 0.009 0.000 0.975 125 E CB -2.470 27.234 29.700 0.008 0.000 1.496 125 E HN 0.633 nan 8.360 nan 0.000 0.429 126 T N -2.784 111.800 114.554 0.051 0.000 6.478 126 T HA -0.272 4.078 4.350 -0.000 0.000 0.314 126 T C 0.799 175.548 174.700 0.080 0.000 1.477 126 T CA 0.909 63.066 62.100 0.095 0.000 2.503 126 T CB -1.526 67.397 68.868 0.092 0.000 2.322 126 T HN 0.773 nan 8.240 nan 0.000 1.095 127 G N 0.116 108.950 108.800 0.056 0.000 2.367 127 G HA2 0.503 4.463 3.960 -0.000 0.000 0.280 127 G HA3 0.503 4.463 3.960 -0.000 0.000 0.280 127 G C 0.924 175.883 174.900 0.098 0.000 1.175 127 G CA 0.002 45.138 45.100 0.058 0.000 1.001 127 G HN 1.651 nan 8.290 nan 0.000 0.437 128 A N 2.385 125.282 122.820 0.129 0.000 2.790 128 A HA -0.188 4.132 4.320 -0.000 0.000 0.277 128 A C 1.757 179.555 177.584 0.356 0.000 1.435 128 A CA 1.303 53.466 52.037 0.209 0.000 0.877 128 A CB -1.668 17.476 19.000 0.240 0.000 1.007 128 A HN 0.774 nan 8.150 nan 0.000 0.613 129 L N -1.011 120.376 121.223 0.274 0.000 2.465 129 L HA -0.147 4.193 4.340 -0.000 0.000 0.224 129 L C 2.449 179.544 176.870 0.375 0.000 1.145 129 L CA 1.759 56.807 54.840 0.347 0.000 0.834 129 L CB -0.375 41.825 42.059 0.235 0.000 0.944 129 L HN 0.799 nan 8.230 nan 0.000 0.451 130 K N 0.920 121.472 120.400 0.254 0.000 2.032 130 K HA -0.185 4.135 4.320 -0.000 0.000 0.209 130 K C 1.418 178.087 176.600 0.116 0.000 1.048 130 K CA 1.954 58.341 56.287 0.167 0.000 0.927 130 K CB -0.255 32.294 32.500 0.083 0.000 0.712 130 K HN 0.282 nan 8.250 nan 0.000 0.441 131 T N -1.499 113.085 114.554 0.049 0.000 3.509 131 T HA 0.105 4.455 4.350 -0.000 0.000 0.250 131 T C 0.404 174.686 174.700 -0.697 0.000 1.076 131 T CA 0.018 61.947 62.100 -0.284 0.000 0.966 131 T CB -0.392 68.234 68.868 -0.403 0.000 1.046 131 T HN 0.292 nan 8.240 nan 0.000 0.591 132 F N -1.060 118.927 119.950 0.063 0.000 2.885 132 F HA 0.377 4.904 4.527 -0.000 0.000 0.389 132 F C 0.266 176.108 175.800 0.069 0.000 0.904 132 F CA -0.871 57.164 58.000 0.058 0.000 1.047 132 F CB 0.534 39.567 39.000 0.055 0.000 1.113 132 F HN 0.089 nan 8.300 nan 0.000 0.579 133 I N 2.760 123.492 120.570 0.269 0.000 2.224 133 I HA 0.110 4.280 4.170 -0.000 0.000 0.293 133 I C 1.060 177.275 176.117 0.164 0.000 1.155 133 I CA 0.034 61.462 61.300 0.215 0.000 1.297 133 I CB -0.914 37.260 38.000 0.291 0.000 1.487 133 I HN 0.148 nan 8.210 nan 0.000 0.564 134 T N 1.140 115.766 114.554 0.119 0.000 3.565 134 T HA 0.190 4.540 4.350 -0.000 0.000 0.248 134 T C 0.467 175.221 174.700 0.090 0.000 1.033 134 T CA -0.156 61.993 62.100 0.083 0.000 0.952 134 T CB -0.060 68.841 68.868 0.056 0.000 1.072 134 T HN 0.396 nan 8.240 nan 0.000 0.609 135 Q N 0.050 119.922 119.800 0.120 0.000 2.495 135 Q HA 0.385 4.725 4.340 -0.000 0.000 0.287 135 Q C 0.550 176.635 176.000 0.142 0.000 1.078 135 Q CA -0.916 54.958 55.803 0.118 0.000 0.793 135 Q CB 1.642 30.451 28.738 0.118 0.000 1.459 135 Q HN 0.098 nan 8.270 nan 0.000 0.422 136 Q N 0.651 120.522 119.800 0.119 0.000 1.596 136 Q HA 0.237 4.577 4.340 -0.000 0.000 0.476 136 Q C -0.124 175.970 176.000 0.156 0.000 0.959 136 Q CA 1.246 57.115 55.803 0.110 0.000 0.901 136 Q CB -0.645 28.141 28.738 0.079 0.000 0.932 136 Q HN 0.943 nan 8.270 nan 0.000 0.389 137 G N 0.806 109.698 108.800 0.154 0.000 2.421 137 G HA2 0.019 3.979 3.960 -0.000 0.000 0.360 137 G HA3 0.019 3.979 3.960 -0.000 0.000 0.360 137 G C -0.723 174.260 174.900 0.139 0.000 1.219 137 G CA -0.689 44.541 45.100 0.217 0.000 1.257 137 G HN 0.201 nan 8.290 nan 0.000 0.609 138 I N 3.721 124.338 120.570 0.078 0.000 2.260 138 I HA 0.173 4.343 4.170 -0.000 0.000 0.297 138 I C 1.140 177.283 176.117 0.043 0.000 1.143 138 I CA -0.734 60.585 61.300 0.032 0.000 1.271 138 I CB 0.299 38.285 38.000 -0.023 0.000 1.461 138 I HN 0.299 nan 8.210 nan 0.000 0.530 139 K N 4.015 124.472 120.400 0.095 0.000 2.132 139 K HA 0.597 4.917 4.320 -0.000 0.000 0.240 139 K C -0.068 176.575 176.600 0.071 0.000 1.036 139 K CA -0.516 55.849 56.287 0.129 0.000 0.888 139 K CB 1.478 34.050 32.500 0.120 0.000 1.071 139 K HN 0.413 nan 8.250 nan 0.000 0.502 140 S N -0.889 114.860 115.700 0.082 0.000 2.714 140 S HA 0.184 4.654 4.470 -0.000 0.000 0.297 140 S C -1.866 172.768 174.600 0.056 0.000 0.993 140 S CA -0.633 57.597 58.200 0.049 0.000 0.844 140 S CB 1.006 64.220 63.200 0.023 0.000 1.043 140 S HN 0.745 nan 8.310 nan 0.000 0.457 160 G N 1.537 109.920 108.800 -0.695 0.000 2.261 160 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.220 160 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.220 160 G C -0.770 173.949 174.900 -0.301 0.000 0.572 160 G CA 0.158 45.032 45.100 -0.376 0.000 1.011 160 G HN 0.448 nan 8.290 nan 0.000 0.328 161 W N 0.908 122.220 121.300 0.020 0.000 2.129 161 W HA 0.636 5.296 4.660 -0.000 0.000 0.349 161 W C 1.122 177.660 176.519 0.031 0.000 1.279 161 W CA -0.649 56.709 57.345 0.022 0.000 1.306 161 W CB 0.895 30.365 29.460 0.016 0.000 1.140 161 W HN 0.645 nan 8.180 nan 0.000 0.613 162 R N 2.299 123.123 120.500 0.541 0.000 2.518 162 R HA 0.215 4.555 4.340 -0.000 0.000 0.287 162 R C -0.536 175.900 176.300 0.227 0.000 1.135 162 R CA -0.873 55.413 56.100 0.310 0.000 0.967 162 R CB 0.691 31.160 30.300 0.281 0.000 1.212 162 R HN 0.422 nan 8.270 nan 0.000 0.422 163 R N 2.210 122.791 120.500 0.136 0.000 2.619 163 R HA -0.085 4.255 4.340 -0.000 0.000 0.268 163 R C 0.008 176.337 176.300 0.050 0.000 0.990 163 R CA 0.291 56.426 56.100 0.058 0.000 1.092 163 R CB 0.272 30.597 30.300 0.041 0.000 0.935 163 R HN 0.631 nan 8.270 nan 0.000 0.415 164 E N 0.233 120.435 120.200 0.004 0.000 2.398 164 E HA 0.176 4.526 4.350 -0.000 0.000 0.263 164 E C 0.456 177.063 176.600 0.011 0.000 1.046 164 E CA 1.067 57.472 56.400 0.008 0.000 0.908 164 E CB 0.419 30.104 29.700 -0.025 0.000 0.963 164 E HN 0.689 nan 8.360 nan 0.000 0.431 165 G N 4.655 113.468 108.800 0.022 0.000 2.338 165 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.296 165 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.296 165 G C 0.306 175.197 174.900 -0.015 0.000 1.040 165 G CA 0.296 45.402 45.100 0.010 0.000 1.004 165 G HN 0.536 nan 8.290 nan 0.000 0.509 166 I N -2.330 118.235 120.570 -0.008 0.000 2.634 166 I HA 0.622 4.792 4.170 -0.000 0.000 0.284 166 I C 0.209 176.249 176.117 -0.128 0.000 1.124 166 I CA -0.027 61.221 61.300 -0.087 0.000 1.417 166 I CB 0.843 38.819 38.000 -0.040 0.000 1.396 166 I HN 0.116 nan 8.210 nan 0.000 0.571 167 K N 5.471 125.698 120.400 -0.287 0.000 2.422 167 K HA 0.604 4.924 4.320 -0.000 0.000 0.251 167 K C -1.712 174.644 176.600 -0.406 0.000 0.933 167 K CA -0.617 55.539 56.287 -0.217 0.000 0.798 167 K CB 2.641 35.073 32.500 -0.114 0.000 1.238 167 K HN 0.578 nan 8.250 nan 0.000 0.428 168 Y N 0.916 121.220 120.300 0.008 0.000 2.553 168 Y HA 0.201 4.751 4.550 -0.000 0.000 0.347 168 Y C 1.444 177.331 175.900 -0.022 0.000 1.019 168 Y CA -1.088 57.012 58.100 -0.000 0.000 1.032 168 Y CB 1.850 40.323 38.460 0.022 0.000 1.284 168 Y HN 0.550 nan 8.280 nan 0.000 0.466 169 R N 1.496 122.125 120.500 0.215 0.000 2.177 169 R HA -0.058 4.282 4.340 -0.000 0.000 0.221 169 R C -0.262 176.070 176.300 0.053 0.000 1.110 169 R CA 0.985 57.147 56.100 0.103 0.000 0.875 169 R CB -0.471 29.888 30.300 0.099 0.000 0.810 169 R HN 0.575 nan 8.270 nan 0.000 0.437 170 R N 0.512 121.035 120.500 0.038 0.000 2.782 170 R HA 0.342 4.681 4.340 -0.000 0.000 0.258 170 R C -0.606 175.661 176.300 -0.055 0.000 1.055 170 R CA -0.917 55.168 56.100 -0.026 0.000 1.065 170 R CB 0.612 30.895 30.300 -0.028 0.000 1.172 170 R HN 0.214 nan 8.270 nan 0.000 0.510 171 N N 2.293 120.908 118.700 -0.142 0.000 2.546 171 N HA 0.108 4.848 4.740 -0.000 0.000 0.238 171 N C -1.086 174.317 175.510 -0.179 0.000 0.984 171 N CA -0.270 52.673 53.050 -0.177 0.000 0.935 171 N CB 1.211 39.489 38.487 -0.349 0.000 1.122 171 N HN 0.545 nan 8.380 nan 0.000 0.510 172 E N 0.997 121.099 120.200 -0.163 0.000 2.281 172 E HA 0.748 5.098 4.350 -0.000 0.000 0.262 172 E C -0.689 175.749 176.600 -0.269 0.000 0.933 172 E CA -1.112 55.115 56.400 -0.288 0.000 0.809 172 E CB 1.797 31.323 29.700 -0.290 0.000 1.242 172 E HN 0.233 nan 8.360 nan 0.000 0.418 173 L N -1.936 119.024 121.223 -0.438 0.000 2.505 173 L HA 0.630 4.970 4.340 -0.000 0.000 0.259 173 L C -1.594 175.070 176.870 -0.343 0.000 0.952 173 L CA -0.867 53.820 54.840 -0.256 0.000 0.840 173 L CB 0.927 42.930 42.059 -0.093 0.000 1.358 173 L HN 0.507 nan 8.230 nan 0.000 0.409 174 F N 2.459 122.380 119.950 -0.048 0.000 2.507 174 F HA 0.827 5.354 4.527 -0.000 0.000 0.327 174 F C -0.199 175.543 175.800 -0.096 0.000 1.068 174 F CA -1.026 57.000 58.000 0.044 0.000 0.965 174 F CB 1.966 40.961 39.000 -0.009 0.000 1.192 174 F HN 0.388 nan 8.300 nan 0.000 0.476 175 L N 2.462 123.739 121.223 0.090 0.000 2.529 175 L HA 0.341 4.681 4.340 -0.000 0.000 0.260 175 L C -1.582 175.216 176.870 -0.119 0.000 0.997 175 L CA -0.534 54.258 54.840 -0.080 0.000 0.885 175 L CB 1.367 43.360 42.059 -0.110 0.000 1.185 175 L HN 0.538 nan 8.230 nan 0.000 0.442 176 D N 2.238 122.555 120.400 -0.138 0.000 2.313 176 D HA 0.278 4.918 4.640 -0.000 0.000 0.239 176 D C -0.266 175.945 176.300 -0.148 0.000 1.142 176 D CA 0.010 53.925 54.000 -0.142 0.000 0.847 176 D CB 2.150 42.873 40.800 -0.129 0.000 1.082 176 D HN -0.000 nan 8.370 nan 0.000 0.480 177 V N 4.425 124.247 119.914 -0.153 0.000 2.304 177 V HA 0.230 4.350 4.120 -0.000 0.000 0.269 177 V C -0.031 176.071 176.094 0.013 0.000 1.036 177 V CA -0.649 61.627 62.300 -0.041 0.000 0.840 177 V CB -0.004 31.831 31.823 0.021 0.000 1.036 177 V HN 0.370 nan 8.190 nan 0.000 0.466 178 L N 4.987 126.191 121.223 -0.032 0.000 2.265 178 L HA 0.650 4.990 4.340 -0.000 0.000 0.289 178 L C 0.069 176.900 176.870 -0.066 0.000 1.033 178 L CA -0.231 54.576 54.840 -0.055 0.000 0.814 178 L CB 0.945 42.949 42.059 -0.092 0.000 1.203 178 L HN 0.544 nan 8.230 nan 0.000 0.423 179 E N 1.987 122.164 120.200 -0.039 0.000 2.248 179 E HA 0.355 4.705 4.350 -0.000 0.000 0.267 179 E C -1.130 175.434 176.600 -0.059 0.000 0.877 179 E CA -0.560 55.817 56.400 -0.038 0.000 0.759 179 E CB 2.791 32.521 29.700 0.049 0.000 1.182 179 E HN 0.393 nan 8.360 nan 0.000 0.418 180 S N 2.353 118.012 115.700 -0.069 0.000 2.532 180 S HA 0.241 4.710 4.470 -0.000 0.000 0.318 180 S C -0.796 173.759 174.600 -0.075 0.000 1.083 180 S CA -0.545 57.603 58.200 -0.087 0.000 1.131 180 S CB 0.823 63.968 63.200 -0.092 0.000 0.973 180 S HN 0.341 nan 8.310 nan 0.000 0.468 181 V N 5.866 125.762 119.914 -0.029 0.000 2.465 181 V HA 0.569 4.689 4.120 -0.000 0.000 0.279 181 V C -0.509 175.602 176.094 0.028 0.000 1.045 181 V CA -0.215 62.102 62.300 0.029 0.000 0.938 181 V CB 1.135 33.088 31.823 0.216 0.000 0.986 181 V HN 0.920 nan 8.190 nan 0.000 0.467 182 N N 5.015 123.605 118.700 -0.184 0.000 2.402 182 N HA 0.907 5.647 4.740 -0.000 0.000 0.294 182 N C -1.278 174.114 175.510 -0.197 0.000 1.203 182 N CA -0.533 52.399 53.050 -0.197 0.000 0.838 182 N CB 1.984 40.240 38.487 -0.386 0.000 1.306 182 N HN 0.763 nan 8.380 nan 0.000 0.510 183 L N 0.376 121.458 121.223 -0.236 0.000 2.643 183 L HA 0.581 4.921 4.340 -0.000 0.000 0.256 183 L C -2.370 174.363 176.870 -0.227 0.000 0.931 183 L CA -0.698 53.959 54.840 -0.306 0.000 0.895 183 L CB 1.636 43.290 42.059 -0.676 0.000 1.430 183 L HN 0.476 nan 8.230 nan 0.000 0.419 184 L N 4.624 125.761 121.223 -0.143 0.000 2.388 184 L HA 0.691 5.031 4.340 -0.000 0.000 0.267 184 L C -1.198 175.622 176.870 -0.084 0.000 0.995 184 L CA -0.143 54.639 54.840 -0.096 0.000 0.864 184 L CB 1.314 43.342 42.059 -0.052 0.000 1.216 184 L HN 0.851 nan 8.230 nan 0.000 0.430 185 M N 2.631 122.181 119.600 -0.083 0.000 2.423 185 M HA 0.495 4.975 4.480 -0.000 0.000 0.335 185 M C 0.088 176.372 176.300 -0.027 0.000 1.177 185 M CA -0.343 54.926 55.300 -0.052 0.000 1.038 185 M CB 1.973 34.547 32.600 -0.044 0.000 1.641 185 M HN 0.736 nan 8.290 nan 0.000 0.455 186 S N 3.063 118.752 115.700 -0.018 0.000 2.584 186 S HA 0.377 4.847 4.470 -0.000 0.000 0.273 186 S C -2.014 172.586 174.600 -0.000 0.000 1.311 186 S CA -1.407 56.786 58.200 -0.011 0.000 1.034 186 S CB 0.902 64.095 63.200 -0.011 0.000 0.939 186 S HN 0.524 nan 8.310 nan 0.000 0.513 187 P HA -0.113 nan 4.420 nan 0.000 0.216 187 P C 0.776 178.086 177.300 0.016 0.000 1.150 187 P CA 1.355 64.463 63.100 0.013 0.000 0.843 187 P CB 0.043 31.750 31.700 0.011 0.000 0.787 188 Q N -2.048 117.757 119.800 0.009 0.000 2.472 188 Q HA 0.259 4.599 4.340 -0.000 0.000 0.208 188 Q C 1.360 177.364 176.000 0.007 0.000 0.958 188 Q CA 1.010 56.818 55.803 0.008 0.000 0.932 188 Q CB -0.473 28.267 28.738 0.004 0.000 1.007 188 Q HN 0.264 nan 8.270 nan 0.000 0.508 189 G N -0.855 107.950 108.800 0.008 0.000 2.148 189 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.203 189 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.203 189 G C -0.196 174.702 174.900 -0.003 0.000 0.993 189 G CA -0.570 44.534 45.100 0.008 0.000 0.661 189 G HN 0.128 nan 8.290 nan 0.000 0.518 190 Q N 0.449 120.244 119.800 -0.008 0.000 2.297 190 Q HA 0.360 4.700 4.340 -0.000 0.000 0.267 190 Q C 0.604 176.592 176.000 -0.020 0.000 1.006 190 Q CA -0.016 55.779 55.803 -0.014 0.000 0.896 190 Q CB 1.647 30.377 28.738 -0.014 0.000 1.186 190 Q HN 0.258 nan 8.270 nan 0.000 0.392 191 V N 6.411 126.312 119.914 -0.023 0.000 2.370 191 V HA -0.016 4.104 4.120 -0.000 0.000 0.257 191 V C 1.529 177.607 176.094 -0.027 0.000 1.064 191 V CA 0.250 62.532 62.300 -0.029 0.000 0.975 191 V CB 0.019 31.826 31.823 -0.027 0.000 1.067 191 V HN 0.707 nan 8.190 nan 0.000 0.485 192 L N 3.796 125.002 121.223 -0.028 0.000 2.313 192 L HA 0.135 4.475 4.340 -0.000 0.000 0.214 192 L C 0.912 177.774 176.870 -0.014 0.000 1.119 192 L CA 0.837 55.664 54.840 -0.021 0.000 0.809 192 L CB 0.008 42.054 42.059 -0.023 0.000 0.933 192 L HN 0.841 nan 8.230 nan 0.000 0.449 193 S N -1.340 114.351 115.700 -0.016 0.000 2.614 193 S HA 0.750 5.220 4.470 -0.000 0.000 0.280 193 S C -1.181 173.421 174.600 0.005 0.000 1.111 193 S CA -0.294 57.910 58.200 0.006 0.000 0.847 193 S CB 1.619 64.829 63.200 0.016 0.000 1.079 193 S HN 0.222 nan 8.310 nan 0.000 0.452 194 A N 1.978 124.828 122.820 0.050 0.000 2.585 194 A HA 0.750 5.070 4.320 -0.000 0.000 0.299 194 A C -1.167 176.498 177.584 0.135 0.000 1.047 194 A CA -0.438 51.622 52.037 0.038 0.000 0.723 194 A CB 0.766 19.760 19.000 -0.010 0.000 1.275 194 A HN 2.274 nan 8.150 nan 0.000 0.408 195 H N -0.347 118.745 119.070 0.038 0.000 3.064 195 H HA 0.701 5.257 4.556 -0.000 0.000 0.352 195 H C -2.074 173.303 175.328 0.081 0.000 1.260 195 H CA -0.791 55.293 56.048 0.060 0.000 1.160 195 H CB 1.049 30.839 29.762 0.046 0.000 1.879 195 H HN 0.612 nan 8.280 nan 0.000 0.544 196 V N 2.131 122.128 119.914 0.139 0.000 2.394 196 V HA 0.232 4.352 4.120 -0.000 0.000 0.282 196 V C 0.364 176.569 176.094 0.185 0.000 1.031 196 V CA -0.480 61.882 62.300 0.104 0.000 0.881 196 V CB 1.370 33.300 31.823 0.178 0.000 0.982 196 V HN 0.795 nan 8.190 nan 0.000 0.451 197 S N 3.317 119.072 115.700 0.093 0.000 2.499 197 S HA 0.665 5.135 4.470 -0.000 0.000 0.279 197 S C 0.478 174.975 174.600 -0.172 0.000 1.219 197 S CA -0.252 57.963 58.200 0.025 0.000 1.062 197 S CB 1.410 64.631 63.200 0.034 0.000 0.978 197 S HN 1.014 nan 8.310 nan 0.000 0.489 198 G N 1.265 109.762 108.800 -0.506 0.000 2.601 198 G HA2 0.804 4.764 3.960 -0.000 0.000 0.317 198 G HA3 0.804 4.764 3.960 -0.000 0.000 0.317 198 G C -0.740 173.664 174.900 -0.827 0.000 1.246 198 G CA -0.837 43.578 45.100 -1.142 0.000 1.012 198 G HN 0.649 nan 8.290 nan 0.000 0.494 199 R N -1.166 118.924 120.500 -0.683 0.000 5.523 199 R HA 0.168 4.508 4.340 -0.000 0.000 0.269 199 R C -2.289 173.930 176.300 -0.136 0.000 0.936 199 R CA -0.404 55.511 56.100 -0.309 0.000 1.517 199 R CB 0.476 30.637 30.300 -0.233 0.000 1.223 199 R HN 0.475 nan 8.270 nan 0.000 0.672 200 V N 5.629 125.496 119.914 -0.079 0.000 2.275 200 V HA 0.349 4.469 4.120 -0.000 0.000 0.272 200 V C 0.049 176.009 176.094 -0.224 0.000 1.028 200 V CA -0.596 61.648 62.300 -0.093 0.000 0.810 200 V CB 1.499 33.309 31.823 -0.020 0.000 1.043 200 V HN 0.464 nan 8.190 nan 0.000 0.453 201 V N 6.071 125.838 119.914 -0.245 0.000 2.567 201 V HA 0.482 4.602 4.120 -0.000 0.000 0.289 201 V C 0.071 175.910 176.094 -0.424 0.000 1.049 201 V CA -0.375 61.719 62.300 -0.343 0.000 0.969 201 V CB 1.664 33.329 31.823 -0.262 0.000 0.995 201 V HN 0.867 nan 8.190 nan 0.000 0.471 202 M N 4.663 123.856 119.600 -0.677 0.000 2.197 202 M HA 0.508 4.988 4.480 -0.000 0.000 0.301 202 M C -0.863 175.106 176.300 -0.552 0.000 0.987 202 M CA -0.592 54.329 55.300 -0.631 0.000 0.921 202 M CB 1.205 33.319 32.600 -0.809 0.000 1.569 202 M HN 0.551 nan 8.290 nan 0.000 0.431 203 K N 2.860 123.103 120.400 -0.262 0.000 2.263 203 K HA 0.381 4.701 4.320 -0.000 0.000 0.272 203 K C -0.923 175.603 176.600 -0.124 0.000 1.033 203 K CA -0.230 55.913 56.287 -0.241 0.000 0.884 203 K CB 1.124 33.389 32.500 -0.392 0.000 1.107 203 K HN 0.647 nan 8.250 nan 0.000 0.460 204 S N 4.703 120.335 115.700 -0.113 0.000 2.667 204 S HA 0.302 4.772 4.470 -0.000 0.000 0.304 204 S C -0.964 173.679 174.600 0.071 0.000 1.135 204 S CA -0.706 57.502 58.200 0.014 0.000 1.125 204 S CB 0.170 63.499 63.200 0.215 0.000 0.996 204 S HN 0.557 nan 8.310 nan 0.000 0.474 205 Y N 5.929 126.237 120.300 0.014 0.000 2.907 205 Y HA 0.470 5.020 4.550 -0.000 0.000 0.332 205 Y C 0.237 175.916 175.900 -0.369 0.000 1.211 205 Y CA -1.066 56.783 58.100 -0.419 0.000 1.387 205 Y CB 0.240 38.311 38.460 -0.648 0.000 1.396 205 Y HN 0.683 nan 8.280 nan 0.000 0.519 206 L N -0.456 120.876 121.223 0.183 0.000 2.393 206 L HA 0.877 5.217 4.340 -0.000 0.000 0.260 206 L C -0.486 176.643 176.870 0.431 0.000 1.002 206 L CA -0.995 53.988 54.840 0.239 0.000 0.818 206 L CB 2.355 44.498 42.059 0.141 0.000 1.369 206 L HN 0.224 nan 8.230 nan 0.000 0.412 207 S N 0.726 116.609 115.700 0.306 0.000 2.651 207 S HA 0.985 5.455 4.470 -0.000 0.000 0.291 207 S C 0.272 175.055 174.600 0.305 0.000 1.141 207 S CA 0.202 58.558 58.200 0.259 0.000 1.027 207 S CB 1.325 64.609 63.200 0.140 0.000 1.043 207 S HN 2.112 nan 8.310 nan 0.000 0.530 208 G N 0.856 109.788 108.800 0.219 0.000 2.548 208 G HA2 0.002 3.962 3.960 -0.000 0.000 0.208 208 G HA3 0.002 3.962 3.960 -0.000 0.000 0.208 208 G C -0.691 174.315 174.900 0.177 0.000 1.308 208 G CA -0.101 45.122 45.100 0.204 0.000 0.924 208 G HN 1.052 nan 8.290 nan 0.000 0.540 209 M N 2.495 122.181 119.600 0.144 0.000 2.561 209 M HA 0.480 4.960 4.480 -0.000 0.000 0.266 209 M C -2.397 173.967 176.300 0.106 0.000 1.080 209 M CA -2.414 52.965 55.300 0.131 0.000 0.993 209 M CB 1.198 33.864 32.600 0.111 0.000 1.303 209 M HN 0.328 nan 8.290 nan 0.000 0.462 210 P HA 0.308 nan 4.420 nan 0.000 0.297 210 P C -1.103 176.218 177.300 0.035 0.000 1.331 210 P CA -0.353 62.802 63.100 0.093 0.000 0.803 210 P CB 0.837 32.635 31.700 0.163 0.000 0.929 211 E N 2.700 122.893 120.200 -0.010 0.000 2.089 211 E HA 0.319 4.669 4.350 -0.000 0.000 0.284 211 E C -0.697 175.846 176.600 -0.094 0.000 1.023 211 E CA -0.597 55.750 56.400 -0.087 0.000 0.819 211 E CB 0.016 29.645 29.700 -0.118 0.000 1.076 211 E HN 0.513 nan 8.360 nan 0.000 0.396 212 C N 3.392 122.540 119.300 -0.253 0.000 2.376 212 C HA 0.610 5.070 4.460 -0.000 0.000 0.335 212 C C -0.006 174.788 174.990 -0.327 0.000 1.229 212 C CA -1.277 57.599 59.018 -0.238 0.000 1.867 212 C CB 0.534 28.150 27.740 -0.206 0.000 2.319 212 C HN 0.741 nan 8.230 nan 0.000 0.515 213 K N 1.224 121.617 120.400 -0.012 0.000 2.130 213 K HA 0.575 4.895 4.320 -0.000 0.000 0.268 213 K C -1.462 175.385 176.600 0.412 0.000 0.983 213 K CA -0.456 55.935 56.287 0.174 0.000 0.893 213 K CB 0.908 33.539 32.500 0.218 0.000 1.066 213 K HN 0.838 nan 8.250 nan 0.000 0.450 214 F N 3.379 123.496 119.950 0.279 0.000 2.691 214 F HA 0.391 4.918 4.527 -0.000 0.000 0.371 214 F C -0.233 175.558 175.800 -0.016 0.000 1.159 214 F CA -0.749 57.387 58.000 0.227 0.000 1.174 214 F CB 0.926 40.178 39.000 0.419 0.000 1.419 214 F HN 0.634 nan 8.300 nan 0.000 0.514 215 G N 6.821 115.073 108.800 -0.913 0.000 2.390 215 G HA2 0.489 4.449 3.960 -0.000 0.000 0.270 215 G HA3 0.489 4.449 3.960 -0.000 0.000 0.270 215 G C -0.680 173.581 174.900 -1.065 0.000 1.211 215 G CA -0.622 43.674 45.100 -1.341 0.000 0.842 215 G HN 0.750 nan 8.290 nan 0.000 0.519 216 M N 1.436 120.633 119.600 -0.672 0.000 2.719 216 M HA 0.558 5.038 4.480 -0.000 0.000 0.291 216 M C -0.221 175.953 176.300 -0.210 0.000 1.264 216 M CA -1.336 53.711 55.300 -0.421 0.000 0.811 216 M CB 1.877 34.248 32.600 -0.383 0.000 1.756 216 M HN 0.464 nan 8.290 nan 0.000 0.464 217 N N 0.325 118.964 118.700 -0.101 0.000 2.328 217 N HA 0.135 4.875 4.740 -0.000 0.000 0.277 217 N C -0.343 175.136 175.510 -0.051 0.000 1.286 217 N CA -0.023 52.995 53.050 -0.053 0.000 0.949 217 N CB 0.005 38.487 38.487 -0.008 0.000 1.136 217 N HN 0.800 nan 8.380 nan 0.000 0.550 218 D N -0.407 119.976 120.400 -0.029 0.000 1.509 218 D HA -0.062 4.578 4.640 -0.000 0.000 0.326 218 D C 0.383 176.687 176.300 0.007 0.000 1.143 218 D CA 1.044 55.025 54.000 -0.032 0.000 0.938 218 D CB -0.139 40.675 40.800 0.022 0.000 1.641 218 D HN 0.592 nan 8.370 nan 0.000 0.550 219 K N -1.911 118.513 120.400 0.040 0.000 3.577 219 K HA -0.173 4.147 4.320 -0.000 0.000 0.300 219 K C -0.480 176.148 176.600 0.046 0.000 1.235 219 K CA 1.101 57.417 56.287 0.048 0.000 1.028 219 K CB -1.064 31.460 32.500 0.039 0.000 1.306 219 K HN 0.364 nan 8.250 nan 0.000 0.432 220 I N -0.334 120.279 120.570 0.072 0.000 2.730 220 I HA 0.524 4.693 4.170 -0.000 0.000 0.298 220 I C -0.411 175.844 176.117 0.230 0.000 1.089 220 I CA -1.406 59.973 61.300 0.131 0.000 1.041 220 I CB 2.470 40.528 38.000 0.098 0.000 1.235 220 I HN -0.273 nan 8.210 nan 0.000 0.423 221 V N 4.571 124.638 119.914 0.254 0.000 3.007 221 V HA 0.457 4.577 4.120 -0.000 0.000 0.311 221 V C -0.063 176.198 176.094 0.279 0.000 1.120 221 V CA -0.616 61.853 62.300 0.283 0.000 0.980 221 V CB 2.510 34.474 31.823 0.235 0.000 1.033 221 V HN 0.483 nan 8.190 nan 0.000 0.429 233 T N -1.498 113.049 114.554 -0.012 0.000 2.921 233 T HA 0.415 4.765 4.350 -0.000 0.000 0.297 233 T C -0.338 174.349 174.700 -0.022 0.000 1.013 233 T CA -0.532 61.558 62.100 -0.016 0.000 0.990 233 T CB 1.157 70.014 68.868 -0.020 0.000 1.023 233 T HN 0.382 nan 8.240 nan 0.000 0.447 234 S N 3.487 119.175 115.700 -0.020 0.000 2.670 234 S HA 0.150 4.620 4.470 -0.000 0.000 0.328 234 S C 0.443 175.030 174.600 -0.022 0.000 1.179 234 S CA -0.702 57.484 58.200 -0.024 0.000 1.194 234 S CB -0.413 62.775 63.200 -0.021 0.000 1.359 234 S HN 0.975 nan 8.310 nan 0.000 0.555 235 K N 2.546 122.932 120.400 -0.022 0.000 3.097 235 K HA -0.192 4.128 4.320 -0.000 0.000 0.267 235 K C -0.685 175.914 176.600 -0.002 0.000 1.030 235 K CA 0.707 56.991 56.287 -0.005 0.000 1.087 235 K CB -0.961 31.541 32.500 0.003 0.000 1.217 235 K HN 0.774 nan 8.250 nan 0.000 0.483 236 S N 0.926 116.621 115.700 -0.008 0.000 2.720 236 S HA 0.888 5.358 4.470 -0.000 0.000 0.287 236 S C -0.347 174.245 174.600 -0.012 0.000 1.168 236 S CA -0.422 57.773 58.200 -0.008 0.000 0.832 236 S CB 2.201 65.393 63.200 -0.013 0.000 1.166 236 S HN 1.022 nan 8.310 nan 0.000 0.493 237 G N 0.469 109.264 108.800 -0.008 0.000 2.539 237 G HA2 0.312 4.272 3.960 -0.000 0.000 0.686 237 G HA3 0.312 4.272 3.960 -0.000 0.000 0.686 237 G C -1.484 173.417 174.900 0.003 0.000 1.258 237 G CA -0.725 44.369 45.100 -0.011 0.000 0.846 237 G HN 0.697 nan 8.290 nan 0.000 0.647 238 K N 0.508 120.908 120.400 -0.001 0.000 2.578 238 K HA 0.449 4.769 4.320 -0.000 0.000 0.263 238 K C 0.166 176.765 176.600 -0.002 0.000 0.973 238 K CA -0.251 56.039 56.287 0.004 0.000 0.909 238 K CB 0.787 33.288 32.500 0.002 0.000 1.326 238 K HN 1.039 nan 8.250 nan 0.000 0.440 239 Q N 0.444 120.244 119.800 -0.000 0.000 2.468 239 Q HA -0.198 4.141 4.340 -0.000 0.000 0.289 239 Q C -1.379 174.616 176.000 -0.007 0.000 1.299 239 Q CA 1.385 57.186 55.803 -0.004 0.000 0.838 239 Q CB -1.467 27.267 28.738 -0.005 0.000 1.195 239 Q HN 0.579 nan 8.270 nan 0.000 0.456 240 S N -1.210 114.484 115.700 -0.010 0.000 2.546 240 S HA 0.743 5.213 4.470 -0.000 0.000 0.272 240 S C -0.640 173.939 174.600 -0.035 0.000 1.140 240 S CA -1.068 57.120 58.200 -0.020 0.000 0.920 240 S CB 1.543 64.730 63.200 -0.022 0.000 1.083 240 S HN 0.168 nan 8.310 nan 0.000 0.476 241 I N 2.968 123.516 120.570 -0.036 0.000 2.352 241 I HA 0.494 4.664 4.170 -0.000 0.000 0.290 241 I C 0.805 176.876 176.117 -0.077 0.000 1.036 241 I CA -0.116 61.159 61.300 -0.041 0.000 1.336 241 I CB 1.013 39.001 38.000 -0.020 0.000 1.407 241 I HN 0.912 nan 8.210 nan 0.000 0.497 242 A N 7.994 130.741 122.820 -0.121 0.000 2.396 242 A HA 0.553 4.872 4.320 -0.000 0.000 0.279 242 A C -0.137 177.400 177.584 -0.078 0.000 1.165 242 A CA -0.309 51.605 52.037 -0.204 0.000 0.824 242 A CB -0.622 18.112 19.000 -0.443 0.000 1.100 242 A HN 0.646 nan 8.150 nan 0.000 0.516 243 I N 0.193 120.731 120.570 -0.052 0.000 2.377 243 I HA 0.532 4.702 4.170 -0.000 0.000 0.293 243 I C -0.526 175.611 176.117 0.033 0.000 0.987 243 I CA -0.860 60.442 61.300 0.004 0.000 1.185 243 I CB 1.100 39.106 38.000 0.011 0.000 1.341 243 I HN 0.486 nan 8.210 nan 0.000 0.455 244 D N 4.173 124.614 120.400 0.068 0.000 2.443 244 D HA 0.245 4.885 4.640 -0.000 0.000 0.234 244 D C -0.257 176.104 176.300 0.101 0.000 1.172 244 D CA 0.961 55.023 54.000 0.103 0.000 0.878 244 D CB 0.420 41.295 40.800 0.125 0.000 1.204 244 D HN 0.755 nan 8.370 nan 0.000 0.453 245 D N -1.105 119.370 120.400 0.124 0.000 2.970 245 D HA 0.525 5.165 4.640 -0.000 0.000 0.344 245 D C -1.765 174.617 176.300 0.137 0.000 1.365 245 D CA -0.364 53.704 54.000 0.115 0.000 0.910 245 D CB 1.483 42.331 40.800 0.080 0.000 1.445 245 D HN 0.422 nan 8.370 nan 0.000 0.532 246 C N 0.047 119.414 119.300 0.111 0.000 3.244 246 C HA 0.578 5.038 4.460 -0.000 0.000 0.442 246 C C -1.765 173.255 174.990 0.050 0.000 0.949 246 C CA -0.136 58.924 59.018 0.070 0.000 1.132 246 C CB 0.437 28.223 27.740 0.076 0.000 1.561 246 C HN 0.529 nan 8.230 nan 0.000 0.639 247 T N 4.927 119.436 114.554 -0.075 0.000 2.916 247 T HA 0.726 5.076 4.350 -0.000 0.000 0.298 247 T C -0.982 173.633 174.700 -0.143 0.000 1.031 247 T CA -0.140 61.965 62.100 0.009 0.000 0.993 247 T CB 0.946 69.820 68.868 0.010 0.000 1.045 247 T HN 0.404 nan 8.240 nan 0.000 0.454 248 F N 0.877 120.825 119.950 -0.004 0.000 2.585 248 F HA 0.487 5.014 4.527 -0.000 0.000 0.350 248 F C 0.999 176.819 175.800 0.034 0.000 1.074 248 F CA -1.088 56.914 58.000 0.004 0.000 1.032 248 F CB 0.777 39.754 39.000 -0.039 0.000 1.330 248 F HN 0.517 nan 8.300 nan 0.000 0.495 249 H N 0.789 119.943 119.070 0.140 0.000 2.544 249 H HA 0.092 4.648 4.556 -0.000 0.000 0.365 249 H C 0.448 175.775 175.328 -0.002 0.000 1.268 249 H CA -0.476 55.592 56.048 0.034 0.000 1.400 249 H CB 1.444 31.201 29.762 -0.009 0.000 1.538 249 H HN 0.530 nan 8.280 nan 0.000 0.597 250 Q N 1.635 121.019 119.800 -0.693 0.000 2.096 250 Q HA -0.132 4.208 4.340 -0.000 0.000 0.204 250 Q C 2.474 178.319 176.000 -0.258 0.000 0.982 250 Q CA 1.650 57.189 55.803 -0.439 0.000 0.850 250 Q CB -1.225 27.199 28.738 -0.523 0.000 0.901 250 Q HN 0.679 nan 8.270 nan 0.000 0.422 251 C N -0.540 118.660 119.300 -0.165 0.000 2.511 251 C HA 0.279 4.739 4.460 -0.000 0.000 0.277 251 C C 1.085 176.121 174.990 0.078 0.000 1.451 251 C CA -0.973 58.014 59.018 -0.051 0.000 1.735 251 C CB -1.197 26.549 27.740 0.010 0.000 1.704 251 C HN 0.017 nan 8.230 nan 0.000 0.571 252 V N 2.845 122.806 119.914 0.077 0.000 2.455 252 V HA 0.274 4.394 4.120 -0.000 0.000 0.273 252 V C 0.552 176.665 176.094 0.030 0.000 1.045 252 V CA 0.200 62.577 62.300 0.129 0.000 0.976 252 V CB 0.326 32.237 31.823 0.147 0.000 0.993 252 V HN 0.402 nan 8.190 nan 0.000 0.475 253 R N 4.611 125.151 120.500 0.068 0.000 2.204 253 R HA 0.354 4.694 4.340 -0.000 0.000 0.341 253 R C 0.529 176.800 176.300 -0.047 0.000 1.035 253 R CA -0.247 55.851 56.100 -0.003 0.000 0.887 253 R CB 0.894 31.206 30.300 0.019 0.000 1.114 253 R HN 0.710 nan 8.270 nan 0.000 0.473 254 L N 1.615 122.750 121.223 -0.147 0.000 2.599 254 L HA -0.081 4.259 4.340 -0.000 0.000 0.230 254 L C 2.262 179.086 176.870 -0.077 0.000 1.141 254 L CA 0.278 54.981 54.840 -0.227 0.000 0.877 254 L CB -0.183 41.642 42.059 -0.390 0.000 1.009 254 L HN 0.634 nan 8.230 nan 0.000 0.447 255 S N 1.279 116.955 115.700 -0.039 0.000 2.451 255 S HA -0.314 4.156 4.470 -0.000 0.000 0.272 255 S C 1.533 176.145 174.600 0.020 0.000 1.136 255 S CA 1.943 60.139 58.200 -0.008 0.000 1.209 255 S CB -0.050 63.149 63.200 -0.002 0.000 1.130 255 S HN 0.487 nan 8.310 nan 0.000 0.440 256 K N -0.621 119.808 120.400 0.050 0.000 2.699 256 K HA 0.217 4.537 4.320 -0.000 0.000 0.210 256 K C 0.354 177.022 176.600 0.112 0.000 1.076 256 K CA -0.267 56.058 56.287 0.063 0.000 1.109 256 K CB 0.093 32.627 32.500 0.056 0.000 0.862 256 K HN 0.378 nan 8.250 nan 0.000 0.470 257 F N 1.988 121.906 119.950 -0.054 0.000 2.604 257 F HA -0.064 4.463 4.527 -0.000 0.000 0.298 257 F C 0.724 176.498 175.800 -0.043 0.000 1.131 257 F CA 1.064 59.034 58.000 -0.050 0.000 1.457 257 F CB 0.326 39.279 39.000 -0.077 0.000 1.095 257 F HN 0.069 nan 8.300 nan 0.000 0.574 258 D N -1.191 119.159 120.400 -0.084 0.000 2.328 258 D HA 0.047 4.687 4.640 -0.000 0.000 0.221 258 D C 0.660 176.876 176.300 -0.140 0.000 1.072 258 D CA 0.347 54.249 54.000 -0.163 0.000 0.850 258 D CB 0.163 40.912 40.800 -0.084 0.000 0.922 258 D HN 0.034 nan 8.370 nan 0.000 0.516 259 S N 0.781 116.421 115.700 -0.100 0.000 2.497 259 S HA 0.140 4.610 4.470 -0.000 0.000 0.176 259 S C 0.484 175.034 174.600 -0.083 0.000 1.445 259 S CA -0.410 57.746 58.200 -0.073 0.000 1.092 259 S CB -0.165 63.022 63.200 -0.021 0.000 1.216 259 S HN -0.030 nan 8.310 nan 0.000 0.486 260 E N 0.731 120.836 120.200 -0.160 0.000 4.072 260 E HA -0.345 4.005 4.350 -0.000 0.000 0.199 260 E C 1.430 177.895 176.600 -0.224 0.000 1.247 260 E CA 2.691 58.984 56.400 -0.178 0.000 2.229 260 E CB -1.115 28.535 29.700 -0.082 0.000 1.859 260 E HN 0.675 nan 8.360 nan 0.000 0.321 261 R N -0.976 119.483 120.500 -0.069 0.000 4.379 261 R HA 0.321 4.661 4.340 -0.000 0.000 0.112 261 R C 1.168 177.580 176.300 0.187 0.000 0.659 261 R CA 1.216 57.371 56.100 0.092 0.000 1.167 261 R CB -0.484 29.752 30.300 -0.107 0.000 1.572 261 R HN 0.392 nan 8.270 nan 0.000 0.426 262 S N 1.220 116.982 115.700 0.104 0.000 3.262 262 S HA -0.133 4.337 4.470 -0.000 0.000 0.367 262 S C 0.085 174.809 174.600 0.207 0.000 0.914 262 S CA 0.735 59.042 58.200 0.180 0.000 1.249 262 S CB -1.562 61.732 63.200 0.156 0.000 0.872 262 S HN 0.473 nan 8.310 nan 0.000 0.467 263 I N 2.614 123.340 120.570 0.261 0.000 2.576 263 I HA 0.046 4.216 4.170 -0.000 0.000 0.288 263 I C 0.652 177.023 176.117 0.423 0.000 1.126 263 I CA 0.164 61.661 61.300 0.327 0.000 1.362 263 I CB -0.117 38.161 38.000 0.464 0.000 1.419 263 I HN 0.153 nan 8.210 nan 0.000 0.533 264 S N 8.130 123.996 115.700 0.277 0.000 2.429 264 S HA 0.756 5.226 4.470 -0.000 0.000 0.302 264 S C -0.388 174.345 174.600 0.222 0.000 1.115 264 S CA -0.511 57.795 58.200 0.177 0.000 1.095 264 S CB 0.669 63.913 63.200 0.073 0.000 0.987 264 S HN 0.406 nan 8.310 nan 0.000 0.474 265 F N 0.079 120.085 119.950 0.093 0.000 2.715 265 F HA 0.863 5.390 4.527 -0.000 0.000 0.318 265 F C -1.794 174.027 175.800 0.036 0.000 1.141 265 F CA -1.678 56.353 58.000 0.051 0.000 0.950 265 F CB 0.771 39.825 39.000 0.089 0.000 1.374 265 F HN 0.229 nan 8.300 nan 0.000 0.477 266 I N 1.453 122.132 120.570 0.181 0.000 2.448 266 I HA 0.451 4.621 4.170 -0.000 0.000 0.281 266 I C -2.822 173.377 176.117 0.137 0.000 1.027 266 I CA -2.294 59.048 61.300 0.071 0.000 1.111 266 I CB 1.238 39.243 38.000 0.009 0.000 1.236 266 I HN 0.280 nan 8.210 nan 0.000 0.452 267 P HA 0.343 nan 4.420 nan 0.000 0.281 267 P C -2.515 174.787 177.300 0.002 0.000 1.252 267 P CA -1.433 61.768 63.100 0.167 0.000 0.778 267 P CB 0.083 32.039 31.700 0.426 0.000 0.895 268 P HA -0.004 nan 4.420 nan 0.000 0.272 268 P C -0.321 177.054 177.300 0.125 0.000 1.243 268 P CA 0.249 63.304 63.100 -0.075 0.000 0.803 268 P CB 0.276 31.842 31.700 -0.224 0.000 0.974 269 D N -1.317 119.203 120.400 0.199 0.000 2.264 269 D HA 0.459 5.099 4.640 -0.000 0.000 0.249 269 D C 0.921 177.417 176.300 0.327 0.000 1.070 269 D CA 1.000 55.175 54.000 0.292 0.000 0.912 269 D CB 0.348 41.316 40.800 0.279 0.000 1.193 269 D HN 0.602 nan 8.370 nan 0.000 0.427 270 G N 2.636 111.672 108.800 0.394 0.000 2.527 270 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.268 270 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.268 270 G C -0.141 174.885 174.900 0.209 0.000 1.175 270 G CA 0.186 45.510 45.100 0.373 0.000 0.962 270 G HN 0.756 nan 8.290 nan 0.000 0.560 271 E N 0.491 120.773 120.200 0.138 0.000 2.283 271 E HA 0.616 4.965 4.350 -0.000 0.000 0.278 271 E C -0.161 176.494 176.600 0.092 0.000 1.027 271 E CA -0.602 55.795 56.400 -0.005 0.000 0.843 271 E CB 0.490 30.155 29.700 -0.058 0.000 1.062 271 E HN 1.220 nan 8.360 nan 0.000 0.401 272 F N 0.443 120.315 119.950 -0.131 0.000 2.741 272 F HA 0.387 4.914 4.527 -0.000 0.000 0.313 272 F C -1.218 174.437 175.800 -0.242 0.000 1.153 272 F CA -1.142 56.737 58.000 -0.201 0.000 0.931 272 F CB 1.275 40.081 39.000 -0.323 0.000 1.335 272 F HN 0.343 nan 8.300 nan 0.000 0.460 273 E N 2.286 122.476 120.200 -0.017 0.000 2.079 273 E HA 0.202 4.552 4.350 -0.000 0.000 0.252 273 E C 0.456 177.047 176.600 -0.016 0.000 0.992 273 E CA -0.442 55.899 56.400 -0.098 0.000 0.829 273 E CB 1.023 30.707 29.700 -0.028 0.000 1.158 273 E HN 0.795 nan 8.360 nan 0.000 0.435 274 L N 4.973 126.099 121.223 -0.161 0.000 2.127 274 L HA -0.071 4.269 4.340 -0.000 0.000 0.211 274 L C 0.504 177.348 176.870 -0.044 0.000 1.089 274 L CA 1.746 56.559 54.840 -0.045 0.000 0.757 274 L CB -0.145 41.726 42.059 -0.313 0.000 0.899 274 L HN 0.584 nan 8.230 nan 0.000 0.434 275 M N -1.645 117.889 119.600 -0.110 0.000 2.389 275 M HA 0.380 4.860 4.480 -0.000 0.000 0.291 275 M C -0.674 175.557 176.300 -0.114 0.000 1.128 275 M CA -0.768 54.417 55.300 -0.193 0.000 0.942 275 M CB 1.652 33.999 32.600 -0.423 0.000 1.783 275 M HN -0.074 nan 8.290 nan 0.000 0.501 276 R N 2.870 123.294 120.500 -0.127 0.000 2.439 276 R HA 0.799 5.139 4.340 -0.000 0.000 0.310 276 R C -1.926 174.335 176.300 -0.065 0.000 0.955 276 R CA -0.295 55.724 56.100 -0.135 0.000 0.853 276 R CB 1.283 31.520 30.300 -0.105 0.000 1.171 276 R HN 0.834 nan 8.270 nan 0.000 0.449 277 Y N 0.686 120.933 120.300 -0.088 0.000 2.876 277 Y HA 0.670 5.220 4.550 -0.000 0.000 0.317 277 Y C -1.377 174.526 175.900 0.006 0.000 1.369 277 Y CA -1.549 56.518 58.100 -0.054 0.000 1.101 277 Y CB 1.158 39.579 38.460 -0.065 0.000 1.346 277 Y HN 0.607 nan 8.280 nan 0.000 0.505 278 R N 0.281 120.981 120.500 0.333 0.000 2.725 278 R HA 0.412 4.752 4.340 -0.000 0.000 0.276 278 R C -1.982 174.484 176.300 0.278 0.000 1.189 278 R CA -0.447 55.819 56.100 0.278 0.000 1.083 278 R CB 1.198 31.582 30.300 0.139 0.000 1.262 278 R HN 0.968 nan 8.270 nan 0.000 0.415 279 T N 0.789 115.529 114.554 0.309 0.000 2.922 279 T HA 0.349 4.699 4.350 -0.000 0.000 0.285 279 T C 0.859 175.678 174.700 0.199 0.000 1.005 279 T CA 0.477 62.709 62.100 0.219 0.000 1.061 279 T CB 1.362 70.349 68.868 0.197 0.000 1.007 279 T HN 0.779 nan 8.240 nan 0.000 0.502 280 T N 0.438 115.085 114.554 0.155 0.000 3.087 280 T HA 0.379 4.729 4.350 -0.000 0.000 0.283 280 T C 0.956 175.714 174.700 0.097 0.000 0.956 280 T CA -0.388 61.795 62.100 0.139 0.000 0.894 280 T CB 0.176 69.112 68.868 0.113 0.000 1.160 280 T HN 0.550 nan 8.240 nan 0.000 0.532 281 K N 1.427 121.884 120.400 0.094 0.000 3.134 281 K HA 0.221 4.541 4.320 -0.000 0.000 0.164 281 K C -0.024 176.610 176.600 0.056 0.000 1.133 281 K CA -0.102 56.222 56.287 0.062 0.000 1.402 281 K CB -0.071 32.481 32.500 0.086 0.000 1.945 281 K HN 0.030 nan 8.250 nan 0.000 0.482 282 D N 2.219 122.662 120.400 0.072 0.000 2.745 282 D HA 0.084 4.724 4.640 -0.000 0.000 0.229 282 D C -0.370 175.968 176.300 0.064 0.000 1.088 282 D CA 0.478 54.510 54.000 0.054 0.000 1.054 282 D CB -0.799 40.041 40.800 0.067 0.000 1.132 282 D HN 0.184 nan 8.370 nan 0.000 0.464 283 I N 1.388 122.001 120.570 0.072 0.000 2.588 283 I HA -0.022 4.148 4.170 -0.000 0.000 0.283 283 I C 1.247 177.423 176.117 0.098 0.000 1.119 283 I CA -0.246 61.116 61.300 0.103 0.000 1.419 283 I CB 1.093 39.160 38.000 0.111 0.000 1.394 283 I HN 0.027 nan 8.210 nan 0.000 0.562 284 I N 7.519 128.172 120.570 0.137 0.000 2.781 284 I HA 0.145 4.315 4.170 -0.000 0.000 0.303 284 I C 0.239 176.492 176.117 0.227 0.000 1.161 284 I CA -0.251 61.127 61.300 0.130 0.000 1.341 284 I CB -0.987 37.065 38.000 0.086 0.000 1.585 284 I HN 0.466 nan 8.210 nan 0.000 0.567 285 L N 5.079 126.433 121.223 0.217 0.000 2.841 285 L HA -0.098 4.242 4.340 -0.000 0.000 0.282 285 L C -0.923 176.125 176.870 0.296 0.000 1.130 285 L CA -0.338 54.694 54.840 0.320 0.000 0.996 285 L CB -0.117 42.089 42.059 0.246 0.000 1.364 285 L HN 0.187 nan 8.230 nan 0.000 0.466 286 P HA -0.028 nan 4.420 nan 0.000 0.229 286 P C -0.331 176.815 177.300 -0.256 0.000 1.160 286 P CA 1.081 64.266 63.100 0.141 0.000 0.777 286 P CB 0.265 31.945 31.700 -0.034 0.000 0.814 287 F N -1.027 118.936 119.950 0.020 0.000 2.561 287 F HA 0.415 4.942 4.527 -0.000 0.000 0.313 287 F C 0.566 176.467 175.800 0.167 0.000 1.126 287 F CA -1.113 56.883 58.000 -0.006 0.000 0.918 287 F CB 2.036 40.917 39.000 -0.198 0.000 1.199 287 F HN -0.458 nan 8.300 nan 0.000 0.444 288 R N 2.389 123.042 120.500 0.254 0.000 2.368 288 R HA 0.791 5.131 4.340 -0.000 0.000 0.302 288 R C -1.835 174.592 176.300 0.212 0.000 1.002 288 R CA -0.464 55.758 56.100 0.204 0.000 0.929 288 R CB 1.471 31.831 30.300 0.100 0.000 1.073 288 R HN 0.530 nan 8.270 nan 0.000 0.464 289 V N 6.852 126.878 119.914 0.188 0.000 2.384 289 V HA 0.342 4.462 4.120 -0.000 0.000 0.287 289 V C -0.104 176.059 176.094 0.115 0.000 1.020 289 V CA -0.595 61.802 62.300 0.162 0.000 0.850 289 V CB 1.500 33.425 31.823 0.170 0.000 0.987 289 V HN 0.695 nan 8.190 nan 0.000 0.436 290 I N 7.958 128.593 120.570 0.107 0.000 2.347 290 I HA 0.347 4.517 4.170 -0.000 0.000 0.283 290 I C -2.474 173.689 176.117 0.076 0.000 1.058 290 I CA -1.720 59.627 61.300 0.079 0.000 1.202 290 I CB 1.570 39.611 38.000 0.068 0.000 1.386 290 I HN 0.432 nan 8.210 nan 0.000 0.475 291 P HA 0.321 nan 4.420 nan 0.000 0.294 291 P C -0.647 176.686 177.300 0.054 0.000 1.389 291 P CA -0.300 62.839 63.100 0.066 0.000 0.875 291 P CB 0.716 32.452 31.700 0.061 0.000 1.018 292 L N 4.132 125.385 121.223 0.050 0.000 2.352 292 L HA 0.302 4.642 4.340 -0.000 0.000 0.272 292 L C 1.067 177.964 176.870 0.045 0.000 1.109 292 L CA -0.737 54.127 54.840 0.041 0.000 0.952 292 L CB 0.723 42.800 42.059 0.031 0.000 1.314 292 L HN 0.174 nan 8.230 nan 0.000 0.427 293 V N 3.586 123.535 119.914 0.059 0.000 3.857 293 V HA 0.292 4.412 4.120 -0.000 0.000 0.275 293 V C 0.294 176.419 176.094 0.052 0.000 0.992 293 V CA 0.041 62.386 62.300 0.074 0.000 0.998 293 V CB 1.294 33.186 31.823 0.115 0.000 1.234 293 V HN 0.955 nan 8.190 nan 0.000 0.438 294 R N 1.064 121.595 120.500 0.052 0.000 2.904 294 R HA 0.122 4.462 4.340 -0.000 0.000 0.288 294 R C -1.133 175.179 176.300 0.020 0.000 0.841 294 R CA 0.070 56.188 56.100 0.030 0.000 0.888 294 R CB -0.442 29.868 30.300 0.016 0.000 1.448 294 R HN 0.753 nan 8.270 nan 0.000 0.352 295 E N 2.820 123.035 120.200 0.025 0.000 1.865 295 E HA 0.092 4.442 4.350 -0.000 0.000 0.269 295 E C -0.319 176.276 176.600 -0.007 0.000 1.177 295 E CA -0.185 56.219 56.400 0.007 0.000 0.932 295 E CB 1.128 30.842 29.700 0.023 0.000 1.066 295 E HN 0.320 nan 8.360 nan 0.000 0.405 296 V N 4.987 124.889 119.914 -0.020 0.000 2.326 296 V HA 0.379 4.499 4.120 -0.000 0.000 0.249 296 V C 0.543 176.619 176.094 -0.029 0.000 1.114 296 V CA 0.756 63.042 62.300 -0.022 0.000 1.028 296 V CB -0.960 30.848 31.823 -0.025 0.000 1.170 296 V HN 0.828 nan 8.190 nan 0.000 0.494 297 G N 6.660 115.447 108.800 -0.022 0.000 2.740 297 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.250 297 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.250 297 G C 0.447 175.325 174.900 -0.038 0.000 1.358 297 G CA 0.472 45.557 45.100 -0.025 0.000 0.897 297 G HN 0.798 nan 8.290 nan 0.000 0.567 298 R N -0.444 120.032 120.500 -0.040 0.000 2.299 298 R HA 0.093 4.433 4.340 -0.000 0.000 0.197 298 R C 2.802 179.059 176.300 -0.072 0.000 0.971 298 R CA 1.120 57.186 56.100 -0.057 0.000 1.030 298 R CB -0.244 30.029 30.300 -0.046 0.000 0.932 298 R HN 0.703 nan 8.270 nan 0.000 0.477 299 T N 1.250 115.768 114.554 -0.060 0.000 2.542 299 T HA -0.154 4.196 4.350 -0.000 0.000 0.257 299 T C 0.915 175.567 174.700 -0.080 0.000 1.111 299 T CA 1.171 63.233 62.100 -0.063 0.000 1.203 299 T CB 0.111 68.950 68.868 -0.049 0.000 0.866 299 T HN 0.293 nan 8.240 nan 0.000 0.399 300 K N -0.061 120.295 120.400 -0.074 0.000 2.393 300 K HA 0.671 4.991 4.320 -0.000 0.000 0.241 300 K C -1.436 175.110 176.600 -0.089 0.000 1.055 300 K CA -1.142 55.093 56.287 -0.086 0.000 0.951 300 K CB 1.326 33.783 32.500 -0.072 0.000 1.285 300 K HN 0.357 nan 8.250 nan 0.000 0.500 301 L N 0.941 122.109 121.223 -0.091 0.000 2.676 301 L HA 0.223 4.563 4.340 -0.000 0.000 0.262 301 L C -1.758 175.079 176.870 -0.055 0.000 0.965 301 L CA -0.141 54.649 54.840 -0.082 0.000 0.920 301 L CB 1.808 43.781 42.059 -0.144 0.000 1.260 301 L HN 0.832 nan 8.230 nan 0.000 0.422 302 E N 4.770 124.953 120.200 -0.030 0.000 2.055 302 E HA 0.546 4.896 4.350 -0.000 0.000 0.274 302 E C -1.189 175.411 176.600 -0.001 0.000 0.949 302 E CA -0.835 55.551 56.400 -0.023 0.000 0.775 302 E CB 1.811 31.496 29.700 -0.024 0.000 1.097 302 E HN 0.354 nan 8.360 nan 0.000 0.404 303 V N 3.492 123.407 119.914 0.001 0.000 2.532 303 V HA 0.379 4.499 4.120 -0.000 0.000 0.295 303 V C -0.023 176.069 176.094 -0.004 0.000 1.041 303 V CA -0.672 61.641 62.300 0.022 0.000 0.926 303 V CB 1.499 33.352 31.823 0.048 0.000 0.992 303 V HN 0.697 nan 8.190 nan 0.000 0.457 304 K N 2.932 123.336 120.400 0.007 0.000 2.427 304 K HA 0.802 5.122 4.320 -0.000 0.000 0.252 304 K C -1.917 174.694 176.600 0.019 0.000 0.931 304 K CA -0.480 55.803 56.287 -0.008 0.000 0.793 304 K CB 2.215 34.713 32.500 -0.004 0.000 1.211 304 K HN 0.462 nan 8.250 nan 0.000 0.426 305 V N 3.752 123.674 119.914 0.014 0.000 2.709 305 V HA 0.453 4.573 4.120 -0.000 0.000 0.308 305 V C -0.732 175.437 176.094 0.126 0.000 1.062 305 V CA -0.931 61.417 62.300 0.080 0.000 0.901 305 V CB 1.905 33.800 31.823 0.119 0.000 1.003 305 V HN 0.590 nan 8.190 nan 0.000 0.425 306 V N 5.179 125.183 119.914 0.151 0.000 2.732 306 V HA 0.615 4.735 4.120 -0.000 0.000 0.310 306 V C -0.336 175.887 176.094 0.214 0.000 1.053 306 V CA -0.645 61.760 62.300 0.175 0.000 0.957 306 V CB 2.043 33.934 31.823 0.113 0.000 1.018 306 V HN 0.823 nan 8.190 nan 0.000 0.452 307 I N 0.547 121.250 120.570 0.220 0.000 2.468 307 I HA 0.606 4.776 4.170 -0.000 0.000 0.285 307 I C -0.688 175.534 176.117 0.175 0.000 1.039 307 I CA -0.661 60.754 61.300 0.191 0.000 1.074 307 I CB 1.364 39.435 38.000 0.117 0.000 1.228 307 I HN 0.512 nan 8.210 nan 0.000 0.436 308 K N 5.379 125.869 120.400 0.150 0.000 2.253 308 K HA 0.387 4.707 4.320 -0.000 0.000 0.277 308 K C 0.110 176.680 176.600 -0.050 0.000 1.053 308 K CA -0.336 55.974 56.287 0.037 0.000 0.892 308 K CB 1.140 33.643 32.500 0.005 0.000 1.102 308 K HN 0.881 nan 8.250 nan 0.000 0.469 309 S N 3.042 118.600 115.700 -0.237 0.000 2.565 309 S HA 0.220 4.690 4.470 -0.000 0.000 0.274 309 S C -0.063 174.077 174.600 -0.766 0.000 1.309 309 S CA -0.594 57.131 58.200 -0.792 0.000 1.043 309 S CB 0.706 63.371 63.200 -0.892 0.000 0.939 309 S HN 0.785 nan 8.310 nan 0.000 0.504 310 N N 0.271 118.408 118.700 -0.938 0.000 2.577 310 N HA 0.223 4.963 4.740 -0.000 0.000 0.285 310 N C -0.769 174.471 175.510 -0.450 0.000 1.658 310 N CA -0.727 51.986 53.050 -0.561 0.000 0.865 310 N CB -0.768 37.550 38.487 -0.283 0.000 1.419 310 N HN 0.566 nan 8.380 nan 0.000 0.495 311 F N -0.651 119.128 119.950 -0.286 0.000 2.355 311 F HA 0.672 5.199 4.527 -0.000 0.000 0.340 311 F C 1.155 176.796 175.800 -0.264 0.000 1.067 311 F CA -1.588 56.201 58.000 -0.352 0.000 1.116 311 F CB 0.164 38.922 39.000 -0.404 0.000 1.582 311 F HN -0.271 nan 8.300 nan 0.000 0.512 312 K N 0.735 121.121 120.400 -0.023 0.000 2.336 312 K HA 0.167 4.487 4.320 -0.000 0.000 0.262 312 K C -2.032 174.583 176.600 0.026 0.000 0.992 312 K CA -1.155 55.108 56.287 -0.041 0.000 0.927 312 K CB 0.279 32.745 32.500 -0.057 0.000 0.956 312 K HN 0.212 nan 8.250 nan 0.000 0.495 313 P HA 0.017 nan 4.420 nan 0.000 0.227 313 P C -0.199 177.126 177.300 0.042 0.000 1.161 313 P CA 0.673 63.769 63.100 -0.007 0.000 0.788 313 P CB 0.416 32.096 31.700 -0.033 0.000 0.822 314 S N -0.226 115.497 115.700 0.038 0.000 2.727 314 S HA 0.112 4.582 4.470 -0.000 0.000 0.226 314 S C 0.516 175.155 174.600 0.066 0.000 0.963 314 S CA 0.382 58.606 58.200 0.041 0.000 0.950 314 S CB -1.106 62.108 63.200 0.023 0.000 0.779 314 S HN 0.040 nan 8.310 nan 0.000 0.532 315 L N -2.076 119.215 121.223 0.114 0.000 2.540 315 L HA 0.623 4.963 4.340 -0.000 0.000 0.256 315 L C -1.008 175.961 176.870 0.166 0.000 1.001 315 L CA -0.886 54.025 54.840 0.117 0.000 0.843 315 L CB 0.806 42.922 42.059 0.096 0.000 1.436 315 L HN -0.175 nan 8.230 nan 0.000 0.410 316 L N 1.688 122.966 121.223 0.091 0.000 2.307 316 L HA 0.889 5.228 4.340 -0.000 0.000 0.284 316 L C 0.293 177.176 176.870 0.021 0.000 1.023 316 L CA -0.756 54.143 54.840 0.099 0.000 0.810 316 L CB 1.852 43.950 42.059 0.065 0.000 1.231 316 L HN 1.022 nan 8.230 nan 0.000 0.423 317 A N 3.974 126.849 122.820 0.093 0.000 2.302 317 A HA 0.659 4.979 4.320 -0.000 0.000 0.285 317 A C -0.469 177.161 177.584 0.077 0.000 1.105 317 A CA -0.293 51.782 52.037 0.062 0.000 0.816 317 A CB 1.146 20.321 19.000 0.292 0.000 1.067 317 A HN 0.802 nan 8.150 nan 0.000 0.489 318 Q N -0.394 119.433 119.800 0.045 0.000 2.544 318 Q HA 0.427 4.767 4.340 -0.000 0.000 0.291 318 Q C -1.084 174.914 176.000 -0.003 0.000 1.068 318 Q CA -1.069 54.742 55.803 0.014 0.000 0.785 318 Q CB 1.850 30.586 28.738 -0.003 0.000 1.481 318 Q HN 0.727 nan 8.270 nan 0.000 0.430 319 K N 0.914 121.297 120.400 -0.028 0.000 3.278 319 K HA -0.200 4.120 4.320 -0.000 0.000 0.270 319 K C -0.742 175.819 176.600 -0.066 0.000 0.955 319 K CA 0.338 56.597 56.287 -0.047 0.000 0.723 319 K CB -1.473 30.998 32.500 -0.047 0.000 1.382 319 K HN 0.421 nan 8.250 nan 0.000 0.461 320 I N 1.037 121.548 120.570 -0.099 0.000 2.428 320 I HA 0.136 4.306 4.170 -0.000 0.000 0.289 320 I C 0.655 176.655 176.117 -0.195 0.000 1.019 320 I CA 0.007 61.205 61.300 -0.172 0.000 1.351 320 I CB 1.021 38.857 38.000 -0.272 0.000 1.412 320 I HN 0.149 nan 8.210 nan 0.000 0.513 321 E N 4.647 124.739 120.200 -0.180 0.000 2.314 321 E HA 0.579 4.929 4.350 -0.000 0.000 0.272 321 E C -1.600 174.938 176.600 -0.103 0.000 0.884 321 E CA -0.664 55.661 56.400 -0.124 0.000 0.753 321 E CB 3.242 32.899 29.700 -0.071 0.000 1.213 321 E HN 0.219 nan 8.360 nan 0.000 0.432 322 V N 2.862 122.766 119.914 -0.016 0.000 2.569 322 V HA 0.356 4.476 4.120 -0.000 0.000 0.301 322 V C -0.494 175.691 176.094 0.152 0.000 1.044 322 V CA -0.661 61.684 62.300 0.076 0.000 0.874 322 V CB 1.861 33.779 31.823 0.160 0.000 1.002 322 V HN 0.525 nan 8.190 nan 0.000 0.424 323 R N 4.723 125.290 120.500 0.112 0.000 2.346 323 R HA 0.553 4.893 4.340 -0.000 0.000 0.309 323 R C -1.033 175.337 176.300 0.116 0.000 1.119 323 R CA -0.589 55.574 56.100 0.105 0.000 1.112 323 R CB 0.457 30.794 30.300 0.062 0.000 1.132 323 R HN 0.641 nan 8.270 nan 0.000 0.538 324 I N 6.871 127.528 120.570 0.144 0.000 2.452 324 I HA 0.170 4.340 4.170 -0.000 0.000 0.287 324 I C -1.731 174.485 176.117 0.165 0.000 1.079 324 I CA -2.029 59.358 61.300 0.145 0.000 1.387 324 I CB 1.011 39.098 38.000 0.145 0.000 1.404 324 I HN 0.410 nan 8.210 nan 0.000 0.522 325 P HA 0.111 nan 4.420 nan 0.000 0.276 325 P C -0.538 176.998 177.300 0.394 0.000 1.235 325 P CA -0.329 62.901 63.100 0.217 0.000 0.772 325 P CB 0.519 32.286 31.700 0.112 0.000 0.871 326 T N 1.226 116.006 114.554 0.378 0.000 2.929 326 T HA 0.539 4.889 4.350 -0.000 0.000 0.284 326 T C -2.534 172.389 174.700 0.372 0.000 1.014 326 T CA -2.604 59.706 62.100 0.352 0.000 1.051 326 T CB 0.548 69.606 68.868 0.318 0.000 1.028 326 T HN 0.136 nan 8.240 nan 0.000 0.485 327 P HA 0.154 nan 4.420 nan 0.000 0.272 327 P C 0.820 178.114 177.300 -0.010 0.000 1.254 327 P CA -0.641 62.275 63.100 -0.307 0.000 0.795 327 P CB 0.404 31.651 31.700 -0.755 0.000 1.022 328 L N 0.695 121.920 121.223 0.003 0.000 2.209 328 L HA -0.019 4.321 4.340 -0.000 0.000 0.207 328 L C 1.294 178.166 176.870 0.002 0.000 1.094 328 L CA 1.649 56.518 54.840 0.047 0.000 0.790 328 L CB -1.471 40.630 42.059 0.069 0.000 0.932 328 L HN 0.494 nan 8.230 nan 0.000 0.447 329 N N -0.138 118.527 118.700 -0.058 0.000 2.484 329 N HA -0.038 4.702 4.740 -0.000 0.000 0.245 329 N C 0.036 175.495 175.510 -0.084 0.000 1.184 329 N CA -0.073 52.940 53.050 -0.061 0.000 0.884 329 N CB -0.693 37.750 38.487 -0.073 0.000 1.182 329 N HN 0.011 nan 8.380 nan 0.000 0.493 330 T N 0.236 114.749 114.554 -0.068 0.000 2.926 330 T HA 0.153 4.503 4.350 -0.000 0.000 0.307 330 T C 1.266 175.917 174.700 -0.082 0.000 1.059 330 T CA 0.065 62.106 62.100 -0.098 0.000 1.122 330 T CB 1.204 70.025 68.868 -0.078 0.000 0.972 330 T HN 0.506 nan 8.240 nan 0.000 0.545 331 S N 0.415 116.045 115.700 -0.117 0.000 2.648 331 S HA 0.442 4.912 4.470 -0.000 0.000 0.270 331 S C 0.512 175.040 174.600 -0.119 0.000 1.082 331 S CA 0.115 58.261 58.200 -0.089 0.000 1.116 331 S CB 0.609 63.767 63.200 -0.069 0.000 1.040 331 S HN 1.023 nan 8.310 nan 0.000 0.572 332 G N 0.451 109.149 108.800 -0.168 0.000 2.733 332 G HA2 0.605 4.565 3.960 -0.000 0.000 0.297 332 G HA3 0.605 4.565 3.960 -0.000 0.000 0.297 332 G C -1.958 172.801 174.900 -0.235 0.000 1.422 332 G CA -0.523 44.472 45.100 -0.176 0.000 0.942 332 G HN 0.581 nan 8.290 nan 0.000 0.510 333 V N 2.023 121.791 119.914 -0.243 0.000 2.777 333 V HA 0.700 4.820 4.120 -0.000 0.000 0.306 333 V C -0.781 175.225 176.094 -0.148 0.000 1.112 333 V CA -0.779 61.374 62.300 -0.244 0.000 0.917 333 V CB 1.746 33.322 31.823 -0.412 0.000 1.018 333 V HN 1.052 nan 8.190 nan 0.000 0.426 334 Q N 4.208 123.940 119.800 -0.113 0.000 2.345 334 Q HA 0.858 5.198 4.340 -0.000 0.000 0.275 334 Q C -1.538 174.412 176.000 -0.084 0.000 1.063 334 Q CA -0.656 55.097 55.803 -0.083 0.000 0.819 334 Q CB 2.822 31.520 28.738 -0.068 0.000 1.356 334 Q HN 0.821 nan 8.270 nan 0.000 0.418 335 V N -0.932 118.932 119.914 -0.083 0.000 3.164 335 V HA 0.830 4.950 4.120 -0.000 0.000 0.313 335 V C -0.873 175.155 176.094 -0.109 0.000 1.188 335 V CA -1.000 61.232 62.300 -0.113 0.000 1.058 335 V CB 1.960 33.698 31.823 -0.140 0.000 1.110 335 V HN 0.785 nan 8.190 nan 0.000 0.453 336 I N 0.588 121.069 120.570 -0.147 0.000 2.642 336 I HA 0.373 4.543 4.170 -0.000 0.000 0.273 336 I C -0.501 175.519 176.117 -0.163 0.000 1.208 336 I CA 0.211 61.441 61.300 -0.118 0.000 1.037 336 I CB 1.028 38.976 38.000 -0.086 0.000 1.253 336 I HN 0.682 nan 8.210 nan 0.000 0.504 337 C N 5.393 124.598 119.300 -0.158 0.000 2.527 337 C HA 0.391 4.851 4.460 -0.000 0.000 0.396 337 C C 1.817 176.809 174.990 0.003 0.000 1.289 337 C CA -0.535 58.382 59.018 -0.168 0.000 2.047 337 C CB 0.548 28.227 27.740 -0.102 0.000 2.568 337 C HN 0.668 nan 8.230 nan 0.000 0.573 338 M N 2.054 121.701 119.600 0.079 0.000 2.112 338 M HA 0.105 4.585 4.480 -0.000 0.000 0.246 338 M C 1.123 177.526 176.300 0.173 0.000 1.140 338 M CA 1.376 56.748 55.300 0.120 0.000 1.133 338 M CB -1.253 31.426 32.600 0.133 0.000 1.222 338 M HN 0.560 nan 8.290 nan 0.000 0.434 339 K N 0.214 120.766 120.400 0.252 0.000 2.138 339 K HA 0.418 4.738 4.320 -0.000 0.000 0.251 339 K C 0.449 177.242 176.600 0.322 0.000 1.015 339 K CA 0.414 56.828 56.287 0.212 0.000 0.917 339 K CB 0.144 32.728 32.500 0.141 0.000 1.021 339 K HN 0.545 nan 8.250 nan 0.000 0.485 340 G N 1.084 110.009 108.800 0.207 0.000 2.752 340 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.234 340 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.234 340 G C -0.877 174.194 174.900 0.286 0.000 1.367 340 G CA -0.147 45.088 45.100 0.224 0.000 0.879 340 G HN 0.564 nan 8.290 nan 0.000 0.563 341 K N -0.814 119.752 120.400 0.276 0.000 2.502 341 K HA 0.742 5.062 4.320 -0.000 0.000 0.257 341 K C -0.236 176.521 176.600 0.262 0.000 0.938 341 K CA -0.073 56.345 56.287 0.217 0.000 0.819 341 K CB 1.828 34.401 32.500 0.121 0.000 1.333 341 K HN 1.619 nan 8.250 nan 0.000 0.434 342 A N 2.847 125.770 122.820 0.172 0.000 2.401 342 A HA 0.711 5.031 4.320 -0.000 0.000 0.310 342 A C -1.595 176.049 177.584 0.101 0.000 1.075 342 A CA -0.858 51.275 52.037 0.159 0.000 0.746 342 A CB 1.148 20.194 19.000 0.076 0.000 1.277 342 A HN 0.713 nan 8.150 nan 0.000 0.425 343 K N 0.823 121.290 120.400 0.111 0.000 2.426 343 K HA 0.543 4.863 4.320 -0.000 0.000 0.251 343 K C -1.745 174.940 176.600 0.141 0.000 0.941 343 K CA -0.646 55.703 56.287 0.103 0.000 0.808 343 K CB 1.988 34.531 32.500 0.072 0.000 1.265 343 K HN 0.587 nan 8.250 nan 0.000 0.432 344 Y N 1.745 122.058 120.300 0.021 0.000 2.308 344 Y HA 0.281 4.831 4.550 -0.000 0.000 0.329 344 Y C -0.871 175.042 175.900 0.022 0.000 1.111 344 Y CA -0.281 57.831 58.100 0.021 0.000 1.179 344 Y CB 1.357 39.823 38.460 0.010 0.000 1.201 344 Y HN 0.572 nan 8.280 nan 0.000 0.483 345 K N 5.718 125.735 120.400 -0.639 0.000 2.592 345 K HA 0.454 4.774 4.320 -0.000 0.000 0.212 345 K C 0.302 176.479 176.600 -0.706 0.000 1.013 345 K CA -0.143 55.851 56.287 -0.489 0.000 1.034 345 K CB 1.144 33.510 32.500 -0.223 0.000 1.292 345 K HN 0.825 nan 8.250 nan 0.000 0.521 346 A N 1.194 123.545 122.820 -0.781 0.000 2.070 346 A HA -0.141 4.179 4.320 -0.000 0.000 0.220 346 A C 1.797 179.269 177.584 -0.187 0.000 1.159 346 A CA 1.547 53.340 52.037 -0.407 0.000 0.656 346 A CB -0.302 18.664 19.000 -0.056 0.000 0.800 346 A HN 0.608 nan 8.150 nan 0.000 0.453 347 S N 0.375 115.975 115.700 -0.166 0.000 2.434 347 S HA -0.236 4.234 4.470 -0.000 0.000 0.243 347 S C 1.269 175.820 174.600 -0.082 0.000 1.045 347 S CA 1.738 59.881 58.200 -0.095 0.000 1.019 347 S CB -0.291 62.858 63.200 -0.085 0.000 0.811 347 S HN 0.964 nan 8.310 nan 0.000 0.485 348 E N -0.590 119.542 120.200 -0.114 0.000 2.933 348 E HA 0.135 4.485 4.350 -0.000 0.000 0.175 348 E C -0.675 175.887 176.600 -0.063 0.000 0.932 348 E CA -0.474 55.884 56.400 -0.070 0.000 1.340 348 E CB -0.553 29.113 29.700 -0.057 0.000 1.025 348 E HN 0.147 nan 8.360 nan 0.000 0.461 349 N N 0.912 119.554 118.700 -0.097 0.000 2.641 349 N HA -0.184 4.556 4.740 -0.000 0.000 0.267 349 N C -1.036 174.501 175.510 0.045 0.000 1.087 349 N CA 1.384 54.428 53.050 -0.010 0.000 0.731 349 N CB -0.916 37.615 38.487 0.073 0.000 0.886 349 N HN 0.699 nan 8.380 nan 0.000 0.547 350 A N 0.578 123.383 122.820 -0.024 0.000 2.586 350 A HA 0.436 4.756 4.320 -0.000 0.000 0.298 350 A C -0.308 177.340 177.584 0.108 0.000 1.013 350 A CA -0.734 51.366 52.037 0.105 0.000 0.707 350 A CB 0.683 19.731 19.000 0.080 0.000 1.276 350 A HN 0.185 nan 8.150 nan 0.000 0.414 351 I N 1.252 121.958 120.570 0.228 0.000 2.588 351 I HA 0.326 4.496 4.170 -0.000 0.000 0.283 351 I C -0.349 175.858 176.117 0.150 0.000 1.119 351 I CA -0.257 61.169 61.300 0.209 0.000 1.419 351 I CB 1.245 39.352 38.000 0.178 0.000 1.394 351 I HN 0.316 nan 8.210 nan 0.000 0.562 352 V N 6.389 126.387 119.914 0.141 0.000 2.305 352 V HA 0.171 4.291 4.120 -0.000 0.000 0.275 352 V C -0.574 175.652 176.094 0.220 0.000 1.020 352 V CA -0.551 61.834 62.300 0.143 0.000 0.811 352 V CB 0.940 32.811 31.823 0.079 0.000 1.031 352 V HN 0.604 nan 8.190 nan 0.000 0.439 353 W N 5.833 127.146 121.300 0.021 0.000 2.315 353 W HA 0.572 5.232 4.660 0.000 0.000 0.316 353 W C -0.181 176.339 176.519 0.001 0.000 1.211 353 W CA -1.408 55.946 57.345 0.015 0.000 1.201 353 W CB 0.977 30.447 29.460 0.017 0.000 1.184 353 W HN 0.370 nan 8.180 nan 0.000 0.544 354 K N 7.777 128.238 120.400 0.101 0.000 2.507 354 K HA 0.416 4.736 4.320 -0.000 0.000 0.252 354 K C -0.775 175.696 176.600 -0.214 0.000 0.943 354 K CA -0.795 55.428 56.287 -0.107 0.000 0.808 354 K CB 1.927 34.422 32.500 -0.009 0.000 1.142 354 K HN 0.243 nan 8.250 nan 0.000 0.426 355 I N 2.668 123.032 120.570 -0.343 0.000 2.412 355 I HA 0.182 4.352 4.170 -0.000 0.000 0.296 355 I C 1.086 177.123 176.117 -0.133 0.000 0.987 355 I CA -0.685 60.459 61.300 -0.261 0.000 1.180 355 I CB 1.729 39.506 38.000 -0.372 0.000 1.340 355 I HN 0.531 nan 8.210 nan 0.000 0.455 356 K N 5.359 125.720 120.400 -0.065 0.000 2.167 356 K HA 0.063 4.383 4.320 -0.000 0.000 0.203 356 K C 0.223 176.810 176.600 -0.022 0.000 1.052 356 K CA 1.235 57.501 56.287 -0.034 0.000 0.956 356 K CB 0.372 32.865 32.500 -0.011 0.000 0.735 356 K HN 0.795 nan 8.250 nan 0.000 0.451 357 R N -0.867 119.626 120.500 -0.012 0.000 2.728 357 R HA 0.340 4.680 4.340 -0.000 0.000 0.259 357 R C -1.420 174.905 176.300 0.041 0.000 1.057 357 R CA -0.790 55.323 56.100 0.021 0.000 0.908 357 R CB 0.372 30.688 30.300 0.027 0.000 1.259 357 R HN 0.078 nan 8.270 nan 0.000 0.472 358 M N 0.719 120.376 119.600 0.095 0.000 2.365 358 M HA 0.749 5.229 4.480 -0.000 0.000 0.288 358 M C -1.381 175.019 176.300 0.167 0.000 1.152 358 M CA -0.686 54.679 55.300 0.108 0.000 0.948 358 M CB 2.443 35.101 32.600 0.097 0.000 1.729 358 M HN 0.822 nan 8.290 nan 0.000 0.487 359 A N 1.823 124.709 122.820 0.110 0.000 2.267 359 A HA 0.802 5.122 4.320 -0.000 0.000 0.271 359 A C 0.540 178.150 177.584 0.043 0.000 1.131 359 A CA -0.043 52.073 52.037 0.131 0.000 0.818 359 A CB -0.249 18.790 19.000 0.065 0.000 1.118 359 A HN 1.190 nan 8.150 nan 0.000 0.501 360 G N -1.414 107.402 108.800 0.027 0.000 2.442 360 G HA2 0.463 4.423 3.960 -0.000 0.000 0.249 360 G HA3 0.463 4.423 3.960 -0.000 0.000 0.249 360 G C 0.418 175.116 174.900 -0.336 0.000 1.263 360 G CA 0.073 44.935 45.100 -0.397 0.000 0.846 360 G HN 0.935 nan 8.290 nan 0.000 0.555 361 M N -0.782 118.530 119.600 -0.479 0.000 2.939 361 M HA -0.133 4.347 4.480 -0.000 0.000 0.202 361 M C 0.448 176.635 176.300 -0.188 0.000 0.592 361 M CA 1.184 56.311 55.300 -0.289 0.000 0.749 361 M CB -2.088 30.395 32.600 -0.195 0.000 2.692 361 M HN 0.669 nan 8.290 nan 0.000 0.382 362 K N 0.401 120.691 120.400 -0.183 0.000 2.267 362 K HA 0.670 4.990 4.320 -0.000 0.000 0.236 362 K C 0.107 176.662 176.600 -0.075 0.000 1.030 362 K CA -0.430 55.802 56.287 -0.092 0.000 0.930 362 K CB 1.620 34.091 32.500 -0.048 0.000 1.182 362 K HN 0.249 nan 8.250 nan 0.000 0.474 363 E N -0.606 119.587 120.200 -0.012 0.000 2.458 363 E HA 0.410 4.760 4.350 -0.000 0.000 0.278 363 E C -1.564 175.083 176.600 0.078 0.000 1.004 363 E CA -0.868 55.551 56.400 0.031 0.000 0.823 363 E CB 2.331 32.048 29.700 0.028 0.000 1.396 363 E HN 0.349 nan 8.360 nan 0.000 0.463 364 S N -0.192 115.589 115.700 0.135 0.000 2.611 364 S HA 0.346 4.816 4.470 -0.000 0.000 0.268 364 S C -1.897 172.894 174.600 0.318 0.000 1.156 364 S CA -0.699 57.630 58.200 0.215 0.000 0.817 364 S CB 1.993 65.340 63.200 0.245 0.000 1.122 364 S HN 0.479 nan 8.310 nan 0.000 0.466 365 Q N 1.004 120.997 119.800 0.322 0.000 2.456 365 Q HA 0.833 5.173 4.340 -0.000 0.000 0.284 365 Q C -1.888 174.064 176.000 -0.080 0.000 1.061 365 Q CA -0.711 55.189 55.803 0.161 0.000 0.799 365 Q CB 2.175 30.956 28.738 0.071 0.000 1.445 365 Q HN 0.768 nan 8.270 nan 0.000 0.411 366 I N 0.657 121.059 120.570 -0.279 0.000 2.841 366 I HA 0.492 4.662 4.170 -0.000 0.000 0.298 366 I C -1.916 174.028 176.117 -0.288 0.000 1.304 366 I CA -0.336 60.641 61.300 -0.538 0.000 1.019 366 I CB 2.512 39.761 38.000 -1.252 0.000 1.282 366 I HN 0.687 nan 8.210 nan 0.000 0.432 367 S N 5.837 121.396 115.700 -0.236 0.000 2.736 367 S HA 0.807 5.277 4.470 -0.000 0.000 0.285 367 S C -0.664 173.864 174.600 -0.121 0.000 1.163 367 S CA -0.578 57.541 58.200 -0.135 0.000 1.025 367 S CB 1.567 64.712 63.200 -0.092 0.000 1.030 367 S HN 0.825 nan 8.310 nan 0.000 0.486 368 A N 2.624 125.388 122.820 -0.094 0.000 2.325 368 A HA 0.788 5.108 4.320 -0.000 0.000 0.333 368 A C -0.234 177.311 177.584 -0.066 0.000 1.155 368 A CA -0.686 51.303 52.037 -0.081 0.000 0.814 368 A CB 0.800 19.762 19.000 -0.064 0.000 1.206 368 A HN 0.731 nan 8.150 nan 0.000 0.482 369 E N 0.957 121.113 120.200 -0.074 0.000 2.199 369 E HA 0.533 4.883 4.350 -0.000 0.000 0.269 369 E C -1.350 175.193 176.600 -0.095 0.000 0.899 369 E CA -0.375 55.981 56.400 -0.073 0.000 0.772 369 E CB 1.965 31.625 29.700 -0.067 0.000 1.155 369 E HN 0.554 nan 8.360 nan 0.000 0.408 370 I N 2.788 123.296 120.570 -0.102 0.000 2.563 370 I HA 0.155 4.325 4.170 -0.000 0.000 0.276 370 I C -0.467 175.566 176.117 -0.140 0.000 1.074 370 I CA -0.635 60.583 61.300 -0.136 0.000 1.124 370 I CB 1.292 39.211 38.000 -0.135 0.000 1.225 370 I HN 0.304 nan 8.210 nan 0.000 0.482 371 E N 5.402 125.521 120.200 -0.135 0.000 2.414 371 E HA 0.287 4.637 4.350 -0.000 0.000 0.263 371 E C -0.856 175.666 176.600 -0.129 0.000 1.000 371 E CA 0.551 56.881 56.400 -0.117 0.000 0.914 371 E CB 0.687 30.327 29.700 -0.101 0.000 0.948 371 E HN 0.413 nan 8.360 nan 0.000 0.444 372 L N 4.240 125.393 121.223 -0.117 0.000 2.376 372 L HA 0.341 4.681 4.340 -0.000 0.000 0.275 372 L C -0.380 176.436 176.870 -0.091 0.000 0.987 372 L CA -0.893 53.873 54.840 -0.122 0.000 0.828 372 L CB 1.037 43.005 42.059 -0.152 0.000 1.249 372 L HN 0.375 nan 8.230 nan 0.000 0.409 373 L N 4.765 125.941 121.223 -0.077 0.000 2.543 373 L HA -0.046 4.294 4.340 -0.000 0.000 0.285 373 L C -1.125 175.712 176.870 -0.055 0.000 1.236 373 L CA -1.003 53.803 54.840 -0.056 0.000 0.871 373 L CB 0.145 42.178 42.059 -0.043 0.000 1.121 373 L HN 0.417 nan 8.230 nan 0.000 0.501 374 P HA -0.204 nan 4.420 nan 0.000 0.214 374 P C 0.447 177.724 177.300 -0.038 0.000 1.172 374 P CA 1.281 64.358 63.100 -0.039 0.000 0.925 374 P CB 0.021 31.703 31.700 -0.030 0.000 0.793 375 T N -3.255 111.281 114.554 -0.030 0.000 0.541 375 T HA -0.193 4.157 4.350 -0.000 0.000 0.774 375 T C 0.889 175.577 174.700 -0.020 0.000 0.992 375 T CA 0.613 62.698 62.100 -0.025 0.000 4.077 375 T CB -0.998 67.852 68.868 -0.031 0.000 2.303 375 T HN 0.125 nan 8.240 nan 0.000 0.398 376 N N 1.940 120.632 118.700 -0.013 0.000 2.402 376 N HA 0.145 4.885 4.740 -0.000 0.000 0.174 376 N C 0.680 176.186 175.510 -0.007 0.000 1.027 376 N CA 2.030 55.075 53.050 -0.009 0.000 0.891 376 N CB 0.110 38.594 38.487 -0.005 0.000 1.016 376 N HN 0.881 nan 8.380 nan 0.000 0.439 377 D N -2.949 117.448 120.400 -0.006 0.000 5.300 377 D HA -0.053 4.587 4.640 -0.000 0.000 0.374 377 D C -0.456 175.848 176.300 0.007 0.000 1.838 377 D CA -0.247 53.753 54.000 0.000 0.000 1.058 377 D CB -0.001 40.802 40.800 0.005 0.000 1.481 377 D HN -0.182 nan 8.370 nan 0.000 0.678 378 K N -0.242 120.167 120.400 0.016 0.000 3.572 378 K HA -0.249 4.071 4.320 -0.000 0.000 0.306 378 K C 1.288 177.911 176.600 0.038 0.000 1.286 378 K CA 1.896 58.198 56.287 0.024 0.000 1.010 378 K CB -1.565 30.946 32.500 0.019 0.000 1.268 378 K HN 0.619 nan 8.250 nan 0.000 0.438 379 K N 1.146 121.570 120.400 0.039 0.000 1.973 379 K HA -0.163 4.157 4.320 -0.000 0.000 0.212 379 K C 1.194 177.865 176.600 0.118 0.000 1.047 379 K CA 2.484 58.811 56.287 0.066 0.000 0.937 379 K CB 0.008 32.527 32.500 0.032 0.000 0.721 379 K HN 0.246 nan 8.250 nan 0.000 0.440 380 K N -3.419 117.050 120.400 0.115 0.000 3.528 380 K HA -0.336 3.984 4.320 -0.000 0.000 0.287 380 K C 0.636 177.369 176.600 0.223 0.000 0.947 380 K CA 1.498 57.862 56.287 0.129 0.000 1.184 380 K CB -1.391 31.161 32.500 0.087 0.000 1.474 380 K HN 0.501 nan 8.250 nan 0.000 0.435 381 W N -1.267 120.039 121.300 0.010 0.000 1.356 381 W HA -0.497 4.163 4.660 -0.000 0.000 0.279 381 W C 1.352 177.879 176.519 0.013 0.000 1.564 381 W CA 4.250 61.603 57.345 0.013 0.000 1.996 381 W CB -1.807 27.661 29.460 0.013 0.000 1.218 381 W HN 1.027 nan 8.180 nan 0.000 0.465 382 A N 0.085 122.913 122.820 0.013 0.000 3.132 382 A HA -0.334 3.986 4.320 -0.000 0.000 0.266 382 A C 0.759 178.125 177.584 -0.364 0.000 1.216 382 A CA 2.931 54.890 52.037 -0.130 0.000 0.985 382 A CB -2.579 16.375 19.000 -0.077 0.000 1.102 382 A HN 1.398 nan 8.150 nan 0.000 0.833 383 R N -1.337 118.675 120.500 -0.814 0.000 3.599 383 R HA -0.090 4.250 4.340 -0.000 0.000 0.144 383 R C -1.751 174.160 176.300 -0.650 0.000 0.500 383 R CA 0.523 55.828 56.100 -1.326 0.000 0.719 383 R CB -1.510 27.954 30.300 -1.393 0.000 1.491 383 R HN 0.519 nan 8.270 nan 0.000 0.404 384 P HA 0.047 nan 4.420 nan 0.000 0.271 384 P C -2.267 174.913 177.300 -0.200 0.000 1.233 384 P CA -0.949 62.002 63.100 -0.248 0.000 0.795 384 P CB -0.036 31.566 31.700 -0.164 0.000 0.936 385 P HA 0.272 nan 4.420 nan 0.000 0.276 385 P C -0.197 177.088 177.300 -0.025 0.000 1.261 385 P CA -0.224 62.836 63.100 -0.066 0.000 0.800 385 P CB 0.319 31.995 31.700 -0.040 0.000 1.066 386 I N 0.538 121.116 120.570 0.013 0.000 2.308 386 I HA 0.097 4.267 4.170 -0.000 0.000 0.293 386 I C 0.464 176.625 176.117 0.074 0.000 1.078 386 I CA -0.114 61.220 61.300 0.056 0.000 1.292 386 I CB -0.010 38.042 38.000 0.086 0.000 1.423 386 I HN 0.264 nan 8.210 nan 0.000 0.493 387 S N 7.073 122.812 115.700 0.065 0.000 2.562 387 S HA 0.647 5.117 4.470 -0.000 0.000 0.275 387 S C -0.280 174.371 174.600 0.085 0.000 1.281 387 S CA -0.866 57.379 58.200 0.075 0.000 1.045 387 S CB 1.923 65.147 63.200 0.039 0.000 0.962 387 S HN 0.505 nan 8.310 nan 0.000 0.503 388 M N 2.126 121.797 119.600 0.118 0.000 2.664 388 M HA 0.429 4.909 4.480 -0.000 0.000 0.314 388 M C -1.135 175.135 176.300 -0.049 0.000 1.200 388 M CA -0.564 54.772 55.300 0.060 0.000 0.916 388 M CB 1.966 34.648 32.600 0.138 0.000 1.717 388 M HN 0.779 nan 8.290 nan 0.000 0.470 389 N N 1.736 120.367 118.700 -0.115 0.000 2.500 389 N HA 0.662 5.402 4.740 -0.000 0.000 0.291 389 N C -1.625 173.774 175.510 -0.186 0.000 1.092 389 N CA -0.446 52.466 53.050 -0.230 0.000 0.890 389 N CB 1.813 40.209 38.487 -0.151 0.000 1.466 389 N HN 0.499 nan 8.380 nan 0.000 0.507 390 F N -0.770 119.047 119.950 -0.222 0.000 2.831 390 F HA 0.696 5.223 4.527 -0.000 0.000 0.318 390 F C -1.322 174.376 175.800 -0.170 0.000 1.174 390 F CA -0.952 56.916 58.000 -0.221 0.000 0.918 390 F CB 1.565 40.385 39.000 -0.300 0.000 1.364 390 F HN 0.221 nan 8.300 nan 0.000 0.475 391 E N 0.809 121.175 120.200 0.276 0.000 2.352 391 E HA 0.671 5.021 4.350 -0.000 0.000 0.280 391 E C -2.051 174.557 176.600 0.012 0.000 0.930 391 E CA -0.993 55.454 56.400 0.077 0.000 0.765 391 E CB 3.057 32.739 29.700 -0.029 0.000 1.219 391 E HN 0.938 nan 8.360 nan 0.000 0.434 392 V N 0.679 120.503 119.914 -0.151 0.000 2.932 392 V HA 0.483 4.603 4.120 -0.000 0.000 0.307 392 V C -2.674 173.188 176.094 -0.387 0.000 1.147 392 V CA -2.051 60.010 62.300 -0.399 0.000 0.951 392 V CB 1.595 32.883 31.823 -0.891 0.000 1.031 392 V HN 0.563 nan 8.190 nan 0.000 0.426 393 P HA 0.214 nan 4.420 nan 0.000 0.279 393 P C -0.643 176.675 177.300 0.030 0.000 1.451 393 P CA 0.649 63.727 63.100 -0.038 0.000 0.783 393 P CB -0.757 30.955 31.700 0.021 0.000 1.490 394 F N -3.550 116.333 119.950 -0.112 0.000 2.789 394 F HA 0.807 5.334 4.527 -0.000 0.000 0.319 394 F C -1.467 174.296 175.800 -0.062 0.000 1.168 394 F CA -2.302 55.560 58.000 -0.230 0.000 0.934 394 F CB 0.649 39.486 39.000 -0.271 0.000 1.375 394 F HN -0.309 nan 8.300 nan 0.000 0.480 395 A N 1.446 124.402 122.820 0.227 0.000 2.256 395 A HA 0.663 4.983 4.320 -0.000 0.000 0.317 395 A C -2.325 175.469 177.584 0.350 0.000 1.318 395 A CA -1.786 50.398 52.037 0.244 0.000 0.894 395 A CB 0.348 19.531 19.000 0.305 0.000 1.165 395 A HN 0.570 nan 8.150 nan 0.000 0.525 396 P HA -0.203 nan 4.420 nan 0.000 0.224 396 P C 1.629 179.075 177.300 0.242 0.000 1.142 396 P CA 1.946 65.245 63.100 0.332 0.000 0.778 396 P CB 0.196 32.047 31.700 0.252 0.000 0.764 397 S N -1.954 113.886 115.700 0.233 0.000 2.428 397 S HA 0.069 4.539 4.470 -0.000 0.000 0.230 397 S C 1.840 176.532 174.600 0.152 0.000 1.014 397 S CA 1.067 59.392 58.200 0.209 0.000 0.957 397 S CB -1.220 62.146 63.200 0.276 0.000 0.784 397 S HN 0.280 nan 8.310 nan 0.000 0.499 398 G N 0.256 109.147 108.800 0.152 0.000 2.176 398 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.232 398 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.232 398 G C -0.100 174.848 174.900 0.081 0.000 0.986 398 G CA 0.031 45.183 45.100 0.088 0.000 0.643 398 G HN 0.642 nan 8.290 nan 0.000 0.522 399 L N 0.706 122.003 121.223 0.124 0.000 2.499 399 L HA 0.647 4.987 4.340 -0.000 0.000 0.281 399 L C 0.342 177.310 176.870 0.163 0.000 1.234 399 L CA 0.697 55.616 54.840 0.131 0.000 0.839 399 L CB 0.545 42.708 42.059 0.175 0.000 1.104 399 L HN 0.240 nan 8.230 nan 0.000 0.500 400 K N 2.632 123.132 120.400 0.168 0.000 2.588 400 K HA 0.382 4.702 4.320 -0.000 0.000 0.250 400 K C -1.483 175.247 176.600 0.217 0.000 0.972 400 K CA -0.643 55.771 56.287 0.212 0.000 0.821 400 K CB 1.978 34.526 32.500 0.079 0.000 1.249 400 K HN 0.298 nan 8.250 nan 0.000 0.442 401 V N 5.299 125.425 119.914 0.354 0.000 2.381 401 V HA 0.059 4.179 4.120 -0.000 0.000 0.257 401 V C 1.166 177.345 176.094 0.142 0.000 1.057 401 V CA 0.095 62.540 62.300 0.243 0.000 1.013 401 V CB 0.395 32.402 31.823 0.306 0.000 1.069 401 V HN 0.637 nan 8.190 nan 0.000 0.484 402 R N 3.775 124.255 120.500 -0.033 0.000 2.200 402 R HA 0.127 4.467 4.340 -0.000 0.000 0.208 402 R C -0.056 176.300 176.300 0.092 0.000 1.033 402 R CA 0.647 56.740 56.100 -0.012 0.000 1.000 402 R CB 0.162 30.409 30.300 -0.088 0.000 0.906 402 R HN 0.831 nan 8.270 nan 0.000 0.462 403 Y N -3.066 117.297 120.300 0.105 0.000 2.717 403 Y HA 0.480 5.030 4.550 -0.000 0.000 0.345 403 Y C -1.957 174.077 175.900 0.222 0.000 1.187 403 Y CA -2.351 55.827 58.100 0.130 0.000 1.128 403 Y CB 0.500 39.010 38.460 0.084 0.000 1.360 403 Y HN -0.211 nan 8.280 nan 0.000 0.467 404 L N 2.725 124.261 121.223 0.522 0.000 2.568 404 L HA 0.574 4.914 4.340 -0.000 0.000 0.262 404 L C -1.480 175.568 176.870 0.297 0.000 0.980 404 L CA -0.914 54.212 54.840 0.475 0.000 0.882 404 L CB 1.602 43.887 42.059 0.377 0.000 1.198 404 L HN 0.824 nan 8.230 nan 0.000 0.425 405 K N 3.787 124.348 120.400 0.269 0.000 2.185 405 K HA 0.721 5.041 4.320 -0.000 0.000 0.269 405 K C -1.389 175.255 176.600 0.074 0.000 0.987 405 K CA -0.651 55.699 56.287 0.104 0.000 0.865 405 K CB 1.600 34.108 32.500 0.013 0.000 1.090 405 K HN 0.514 nan 8.250 nan 0.000 0.450 406 V N 5.652 125.590 119.914 0.040 0.000 2.394 406 V HA 0.354 4.473 4.120 -0.000 0.000 0.282 406 V C -0.887 175.219 176.094 0.019 0.000 1.031 406 V CA -0.676 61.654 62.300 0.050 0.000 0.881 406 V CB 0.847 32.729 31.823 0.099 0.000 0.982 406 V HN 0.616 nan 8.190 nan 0.000 0.451 407 F N 4.938 124.821 119.950 -0.111 0.000 2.449 407 F HA 0.732 5.259 4.527 -0.000 0.000 0.342 407 F C -0.240 175.447 175.800 -0.189 0.000 1.127 407 F CA -1.137 56.770 58.000 -0.155 0.000 0.975 407 F CB 1.725 40.654 39.000 -0.119 0.000 1.146 407 F HN 0.581 nan 8.300 nan 0.000 0.444 408 E N 8.081 128.358 120.200 0.128 0.000 2.302 408 E HA 0.489 4.839 4.350 -0.000 0.000 0.263 408 E C -2.754 173.843 176.600 -0.005 0.000 0.897 408 E CA -1.997 54.382 56.400 -0.035 0.000 0.809 408 E CB 2.027 31.468 29.700 -0.431 0.000 1.270 408 E HN 0.251 nan 8.360 nan 0.000 0.410 409 P HA 0.119 nan 4.420 nan 0.000 0.224 409 P C 0.422 177.751 177.300 0.048 0.000 1.159 409 P CA 0.478 63.673 63.100 0.158 0.000 0.824 409 P CB 0.507 32.282 31.700 0.125 0.000 0.833 410 K N 0.261 120.679 120.400 0.030 0.000 1.991 410 K HA 0.055 4.375 4.320 -0.000 0.000 0.207 410 K C 1.960 178.578 176.600 0.029 0.000 1.045 410 K CA 1.275 57.581 56.287 0.030 0.000 0.937 410 K CB -1.241 31.283 32.500 0.041 0.000 0.720 410 K HN 0.083 nan 8.250 nan 0.000 0.438 411 L N 1.802 123.046 121.223 0.034 0.000 2.492 411 L HA 0.026 4.366 4.340 -0.000 0.000 0.223 411 L C -0.132 176.750 176.870 0.021 0.000 1.132 411 L CA 0.038 54.927 54.840 0.082 0.000 0.850 411 L CB -1.014 41.192 42.059 0.246 0.000 0.966 411 L HN 0.407 nan 8.230 nan 0.000 0.454 412 N N 0.484 119.121 118.700 -0.105 0.000 2.693 412 N HA -0.302 4.438 4.740 -0.000 0.000 0.255 412 N C -0.349 175.069 175.510 -0.152 0.000 0.975 412 N CA 0.953 53.896 53.050 -0.178 0.000 0.792 412 N CB -2.435 35.992 38.487 -0.100 0.000 0.931 412 N HN 0.581 nan 8.380 nan 0.000 0.541 413 Y N -2.783 117.496 120.300 -0.036 0.000 2.379 413 Y HA 0.471 5.021 4.550 -0.000 0.000 0.337 413 Y C 1.136 176.982 175.900 -0.089 0.000 1.238 413 Y CA -1.169 56.905 58.100 -0.044 0.000 1.405 413 Y CB 0.299 38.751 38.460 -0.014 0.000 1.310 413 Y HN 0.153 nan 8.280 nan 0.000 0.569 414 S N 1.169 116.928 115.700 0.099 0.000 2.533 414 S HA -0.053 4.417 4.470 -0.000 0.000 0.282 414 S C 1.054 175.643 174.600 -0.018 0.000 1.304 414 S CA -0.169 58.010 58.200 -0.034 0.000 1.063 414 S CB 0.022 63.219 63.200 -0.005 0.000 0.881 414 S HN 0.909 nan 8.310 nan 0.000 0.493 415 D N 3.050 123.339 120.400 -0.186 0.000 2.228 415 D HA -0.198 4.442 4.640 -0.000 0.000 0.203 415 D C 1.242 177.521 176.300 -0.035 0.000 0.988 415 D CA 1.740 55.656 54.000 -0.141 0.000 0.864 415 D CB -0.022 40.617 40.800 -0.269 0.000 0.928 415 D HN 0.729 nan 8.370 nan 0.000 0.469 416 H N -0.546 118.506 119.070 -0.030 0.000 2.535 416 H HA 0.086 4.642 4.556 -0.000 0.000 0.273 416 H C 0.810 176.111 175.328 -0.044 0.000 0.983 416 H CA 0.897 56.921 56.048 -0.040 0.000 1.238 416 H CB 0.134 29.871 29.762 -0.042 0.000 1.412 416 H HN 0.278 nan 8.280 nan 0.000 0.562 417 D N 0.501 120.953 120.400 0.088 0.000 2.340 417 D HA 0.051 4.691 4.640 -0.000 0.000 0.217 417 D C 0.045 176.323 176.300 -0.038 0.000 1.081 417 D CA 0.102 54.115 54.000 0.021 0.000 0.842 417 D CB 0.840 41.660 40.800 0.033 0.000 0.934 417 D HN 0.015 nan 8.370 nan 0.000 0.511 418 V N 2.809 122.707 119.914 -0.028 0.000 2.406 418 V HA 0.101 4.221 4.120 -0.000 0.000 0.272 418 V C 0.512 176.481 176.094 -0.208 0.000 1.043 418 V CA -0.761 61.484 62.300 -0.093 0.000 0.915 418 V CB 1.299 33.114 31.823 -0.013 0.000 0.988 418 V HN -0.035 nan 8.190 nan 0.000 0.466 419 I N 5.312 125.682 120.570 -0.334 0.000 2.533 419 I HA 0.292 4.462 4.170 -0.000 0.000 0.284 419 I C 0.394 176.037 176.117 -0.790 0.000 1.109 419 I CA 0.040 60.974 61.300 -0.609 0.000 1.412 419 I CB -0.205 37.362 38.000 -0.721 0.000 1.396 419 I HN 0.630 nan 8.210 nan 0.000 0.543 420 K N 6.852 126.758 120.400 -0.824 0.000 2.578 420 K HA 0.448 4.768 4.320 -0.000 0.000 0.250 420 K C -1.637 174.648 176.600 -0.526 0.000 0.955 420 K CA -0.531 55.380 56.287 -0.626 0.000 0.825 420 K CB 1.911 34.253 32.500 -0.263 0.000 1.151 420 K HN 0.521 nan 8.250 nan 0.000 0.432 421 W N 1.407 122.591 121.300 -0.193 0.000 2.950 421 W HA 0.722 5.382 4.660 -0.000 0.000 0.340 421 W C -0.862 175.607 176.519 -0.084 0.000 1.139 421 W CA -1.330 55.948 57.345 -0.111 0.000 1.188 421 W CB 0.643 30.044 29.460 -0.098 0.000 1.426 421 W HN 0.166 nan 8.180 nan 0.000 0.531 422 V N 2.703 122.732 119.914 0.192 0.000 2.851 422 V HA 0.825 4.945 4.120 -0.000 0.000 0.307 422 V C -1.049 175.033 176.094 -0.020 0.000 1.129 422 V CA -1.220 61.097 62.300 0.029 0.000 0.932 422 V CB 1.826 33.611 31.823 -0.062 0.000 1.024 422 V HN 0.884 nan 8.190 nan 0.000 0.426 423 R N 4.537 124.976 120.500 -0.101 0.000 2.621 423 R HA 0.635 4.975 4.340 -0.000 0.000 0.284 423 R C -2.079 174.137 176.300 -0.140 0.000 0.998 423 R CA -0.699 55.371 56.100 -0.051 0.000 0.895 423 R CB 1.719 32.021 30.300 0.004 0.000 1.195 423 R HN 0.661 nan 8.270 nan 0.000 0.450 424 Y N 2.418 122.735 120.300 0.029 0.000 2.320 424 Y HA 0.480 5.030 4.550 -0.000 0.000 0.324 424 Y C 0.338 176.211 175.900 -0.044 0.000 1.190 424 Y CA -1.194 56.913 58.100 0.011 0.000 1.215 424 Y CB 1.330 39.818 38.460 0.046 0.000 1.221 424 Y HN 0.383 nan 8.280 nan 0.000 0.486 425 I N 2.444 123.058 120.570 0.073 0.000 2.649 425 I HA 0.214 4.383 4.170 -0.000 0.000 0.275 425 I C 0.169 176.248 176.117 -0.064 0.000 1.153 425 I CA -0.665 60.620 61.300 -0.025 0.000 1.069 425 I CB 0.917 38.889 38.000 -0.046 0.000 1.227 425 I HN 0.802 nan 8.210 nan 0.000 0.505 426 G N 5.798 114.520 108.800 -0.130 0.000 2.391 426 G HA2 0.543 4.503 3.960 -0.000 0.000 0.305 426 G HA3 0.543 4.503 3.960 -0.000 0.000 0.305 426 G C 0.146 174.971 174.900 -0.126 0.000 1.072 426 G CA -0.415 44.597 45.100 -0.146 0.000 1.016 426 G HN 0.406 nan 8.290 nan 0.000 0.418 427 R N 1.280 121.688 120.500 -0.153 0.000 2.573 427 R HA 0.529 4.869 4.340 -0.000 0.000 0.272 427 R C 0.539 176.579 176.300 -0.434 0.000 1.009 427 R CA -0.607 55.337 56.100 -0.259 0.000 1.059 427 R CB 1.315 31.494 30.300 -0.201 0.000 1.112 427 R HN 0.568 nan 8.270 nan 0.000 0.517 428 S N 0.037 115.280 115.700 -0.762 0.000 2.523 428 S HA 0.335 4.805 4.470 -0.000 0.000 0.275 428 S C 0.685 175.075 174.600 -0.350 0.000 1.281 428 S CA -0.544 57.148 58.200 -0.847 0.000 1.050 428 S CB 1.509 63.922 63.200 -1.312 0.000 0.937 428 S HN 0.721 nan 8.310 nan 0.000 0.492 429 G N 2.344 111.039 108.800 -0.175 0.000 3.107 429 G HA2 0.267 4.227 3.960 -0.000 0.000 0.155 429 G HA3 0.267 4.227 3.960 -0.000 0.000 0.155 429 G C 0.335 175.201 174.900 -0.057 0.000 1.875 429 G CA -0.230 44.811 45.100 -0.098 0.000 1.004 429 G HN 1.187 nan 8.290 nan 0.000 0.480 430 I N -1.421 119.140 120.570 -0.016 0.000 2.287 430 I HA 0.521 4.691 4.170 -0.000 0.000 0.290 430 I C -1.387 174.760 176.117 0.050 0.000 1.069 430 I CA -0.725 60.580 61.300 0.009 0.000 1.237 430 I CB 0.837 38.837 38.000 0.001 0.000 1.418 430 I HN 0.284 nan 8.210 nan 0.000 0.481 431 Y N 6.845 127.119 120.300 -0.043 0.000 2.931 431 Y HA 0.408 4.958 4.550 -0.000 0.000 0.330 431 Y C -0.336 175.589 175.900 0.041 0.000 1.115 431 Y CA -0.469 57.645 58.100 0.023 0.000 1.283 431 Y CB 0.517 39.023 38.460 0.077 0.000 1.215 431 Y HN 0.620 nan 8.280 nan 0.000 0.534 432 E N 2.244 122.442 120.200 -0.003 0.000 2.175 432 E HA 0.332 4.682 4.350 -0.000 0.000 0.278 432 E C -0.577 176.013 176.600 -0.016 0.000 0.969 432 E CA -0.699 55.709 56.400 0.013 0.000 0.796 432 E CB 1.594 31.286 29.700 -0.013 0.000 1.104 432 E HN 0.295 nan 8.360 nan 0.000 0.395 433 T N 2.567 117.141 114.554 0.033 0.000 2.824 433 T HA 0.277 4.626 4.350 -0.000 0.000 0.280 433 T C 0.020 174.724 174.700 0.005 0.000 0.995 433 T CA -0.673 61.440 62.100 0.022 0.000 1.009 433 T CB 0.881 69.790 68.868 0.068 0.000 0.955 433 T HN 0.238 nan 8.240 nan 0.000 0.452 434 R N 1.375 121.867 120.500 -0.012 0.000 2.442 434 R HA 0.330 4.670 4.340 -0.000 0.000 0.291 434 R C 0.565 176.854 176.300 -0.018 0.000 1.069 434 R CA -0.470 55.612 56.100 -0.030 0.000 1.022 434 R CB 0.091 30.370 30.300 -0.035 0.000 0.976 434 R HN 0.803 nan 8.270 nan 0.000 0.443 435 C N 0.000 119.276 119.300 -0.040 0.000 2.653 435 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 435 C CA 0.000 59.010 59.018 -0.013 0.000 1.963 435 C CB 0.000 27.728 27.740 -0.020 0.000 2.134 435 C HN 0.000 nan 8.230 nan 0.000 0.568