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 2aja_1_A DATA FIRST_RESID 3 DATA SEQUENCE NLTIHNIENY ENDPQLRLIP WILWENLFQH FISANELSLX TLSYKEAIHI DATA SEQUENCE FLPGTKNXEQ VRQLLCLYYA HYNRNAKQLW SDAHKKGIKS EVICFVAAIT DATA SEQUENCE GCSSALDTLC LLXXSDEIVK XXQAENYQAF RLAAENGHLH VLNRLCELAP DATA SEQUENCE TEIXAXIQAE NYHAFRLAAE NGHLHVLNRL CELAPTEATA XIQAENYYAF DATA SEQUENCE RWAAVGRGHH NVINFLLDCP VXLAYAEIHE FEYGEKYVNP FIARHVNRLK DATA SEQUENCE EXHDAFKLSN PDGVFDLVTK SECLQGFYXL RNLIRRNDEV LLDDIRFLLS DATA SEQUENCE IPGIKALAPT ATIPGDANEL LRLALRLGNQ GACALLLSIP SVLALTK 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.627 175.510 0.195 0.000 1.280 3 N CA 0.000 53.156 53.050 0.177 0.000 0.885 3 N CB 0.000 38.632 38.487 0.242 0.000 1.341 4 L N 1.270 122.649 121.223 0.260 0.000 2.401 4 L HA 0.712 5.052 4.340 0.000 0.000 0.266 4 L C -1.329 175.777 176.870 0.394 0.000 0.991 4 L CA 0.073 55.082 54.840 0.282 0.000 0.818 4 L CB 2.000 44.208 42.059 0.248 0.000 1.321 4 L HN 0.816 nan 8.230 nan 0.000 0.413 5 T N 2.859 117.640 114.554 0.379 0.000 2.928 5 T HA 0.740 5.090 4.350 0.000 0.000 0.296 5 T C -0.905 174.088 174.700 0.488 0.000 1.000 5 T CA -0.578 61.787 62.100 0.442 0.000 0.989 5 T CB 1.021 70.092 68.868 0.338 0.000 1.005 5 T HN 0.388 nan 8.240 nan 0.000 0.442 6 I N 2.943 123.914 120.570 0.669 0.000 2.545 6 I HA 0.409 4.579 4.170 0.000 0.000 0.292 6 I C -0.068 176.422 176.117 0.623 0.000 1.040 6 I CA -0.759 60.928 61.300 0.646 0.000 1.068 6 I CB 2.073 40.466 38.000 0.656 0.000 1.251 6 I HN 0.892 nan 8.210 nan 0.000 0.424 7 H N 2.550 121.931 119.070 0.518 0.000 2.926 7 H HA 0.129 4.685 4.556 0.000 0.000 0.249 7 H C 0.061 175.700 175.328 0.519 0.000 0.963 7 H CA -0.038 56.310 56.048 0.501 0.000 1.158 7 H CB 0.465 30.348 29.762 0.202 0.000 1.445 7 H HN 0.546 nan 8.280 nan 0.000 0.452 8 N N 2.063 121.049 118.700 0.477 0.000 2.400 8 N HA 0.012 4.752 4.740 0.000 0.000 0.267 8 N C 0.978 176.613 175.510 0.209 0.000 1.208 8 N CA -0.082 53.140 53.050 0.286 0.000 0.951 8 N CB 0.772 39.381 38.487 0.202 0.000 1.227 8 N HN 0.182 nan 8.380 nan 0.000 0.488 9 I N 1.562 122.125 120.570 -0.012 0.000 2.185 9 I HA -0.340 3.830 4.170 0.000 0.000 0.246 9 I C 1.994 178.018 176.117 -0.155 0.000 1.088 9 I CA 1.671 62.716 61.300 -0.424 0.000 1.347 9 I CB -0.208 37.343 38.000 -0.748 0.000 1.041 9 I HN 0.622 nan 8.210 nan 0.000 0.415 10 E N -0.135 120.020 120.200 -0.074 0.000 2.153 10 E HA -0.215 4.135 4.350 0.000 0.000 0.194 10 E C 0.992 177.601 176.600 0.015 0.000 0.988 10 E CA 1.175 57.554 56.400 -0.035 0.000 0.811 10 E CB -1.076 28.612 29.700 -0.021 0.000 0.746 10 E HN 0.571 nan 8.360 nan 0.000 0.466 11 N N -0.343 118.399 118.700 0.071 0.000 2.322 11 N HA 0.021 4.761 4.740 0.000 0.000 0.216 11 N C 0.254 175.840 175.510 0.128 0.000 1.144 11 N CA 0.109 53.214 53.050 0.092 0.000 0.830 11 N CB 0.152 38.714 38.487 0.125 0.000 1.034 11 N HN 0.295 nan 8.380 nan 0.000 0.484 12 Y N 0.380 120.652 120.300 -0.047 0.000 2.652 12 Y HA 0.241 4.791 4.550 0.000 0.000 0.275 12 Y C 1.423 177.237 175.900 -0.143 0.000 1.133 12 Y CA 0.319 58.362 58.100 -0.094 0.000 1.246 12 Y CB 0.575 39.039 38.460 0.006 0.000 1.334 12 Y HN -0.103 nan 8.280 nan 0.000 0.493 13 E N 0.365 120.578 120.200 0.021 0.000 2.502 13 E HA 0.010 4.360 4.350 0.000 0.000 0.194 13 E C 0.848 177.391 176.600 -0.096 0.000 1.062 13 E CA 0.304 56.669 56.400 -0.059 0.000 0.867 13 E CB -0.088 29.592 29.700 -0.034 0.000 0.888 13 E HN 0.573 nan 8.360 nan 0.000 0.510 14 N N 0.468 119.112 118.700 -0.092 0.000 2.325 14 N HA -0.063 4.677 4.740 0.000 0.000 0.182 14 N C 0.028 175.472 175.510 -0.110 0.000 1.088 14 N CA -0.088 52.915 53.050 -0.077 0.000 0.879 14 N CB 0.472 38.934 38.487 -0.042 0.000 0.983 14 N HN -0.002 nan 8.380 nan 0.000 0.471 15 D N 1.366 121.654 120.400 -0.186 0.000 2.411 15 D HA 0.131 4.771 4.640 0.000 0.000 0.225 15 D C -1.823 174.340 176.300 -0.229 0.000 1.156 15 D CA -2.352 51.517 54.000 -0.219 0.000 0.874 15 D CB 1.347 41.949 40.800 -0.329 0.000 1.034 15 D HN -0.022 nan 8.370 nan 0.000 0.502 16 P HA -0.187 nan 4.420 nan 0.000 0.218 16 P C 0.670 177.874 177.300 -0.160 0.000 1.147 16 P CA 1.356 64.376 63.100 -0.133 0.000 0.827 16 P CB 0.480 32.127 31.700 -0.090 0.000 0.778 17 Q N -2.071 117.615 119.800 -0.189 0.000 2.263 17 Q HA 0.096 4.436 4.340 0.000 0.000 0.196 17 Q C 1.942 177.764 176.000 -0.297 0.000 0.965 17 Q CA 0.530 56.215 55.803 -0.196 0.000 0.851 17 Q CB -1.325 27.327 28.738 -0.144 0.000 0.948 17 Q HN 0.051 nan 8.270 nan 0.000 0.516 18 L N 1.692 122.654 121.223 -0.435 0.000 2.081 18 L HA -0.204 4.136 4.340 0.000 0.000 0.212 18 L C 2.198 178.533 176.870 -0.892 0.000 1.080 18 L CA 1.858 56.255 54.840 -0.738 0.000 0.754 18 L CB -0.497 40.936 42.059 -1.044 0.000 0.893 18 L HN 0.274 nan 8.230 nan 0.000 0.433 19 R N -0.702 119.353 120.500 -0.742 0.000 2.193 19 R HA -0.149 4.191 4.340 0.000 0.000 0.229 19 R C 1.858 178.035 176.300 -0.205 0.000 1.110 19 R CA 1.331 57.152 56.100 -0.464 0.000 0.988 19 R CB -0.843 29.292 30.300 -0.275 0.000 0.871 19 R HN 0.364 nan 8.270 nan 0.000 0.458 20 L N 1.028 122.119 121.223 -0.220 0.000 2.465 20 L HA 0.120 4.460 4.340 0.000 0.000 0.224 20 L C 0.939 177.689 176.870 -0.199 0.000 1.145 20 L CA 0.404 55.166 54.840 -0.130 0.000 0.834 20 L CB -0.195 41.813 42.059 -0.084 0.000 0.944 20 L HN 0.158 nan 8.230 nan 0.000 0.451 21 I N 0.564 120.978 120.570 -0.260 0.000 2.353 21 I HA 0.223 4.393 4.170 0.000 0.000 0.293 21 I C -2.052 173.929 176.117 -0.227 0.000 0.992 21 I CA -2.189 58.859 61.300 -0.421 0.000 1.268 21 I CB 1.171 38.968 38.000 -0.340 0.000 1.387 21 I HN -0.298 nan 8.210 nan 0.000 0.478 22 P HA -0.148 nan 4.420 nan 0.000 0.260 22 P C 0.629 177.947 177.300 0.030 0.000 1.185 22 P CA 0.223 63.269 63.100 -0.090 0.000 0.763 22 P CB 0.325 31.972 31.700 -0.088 0.000 0.776 23 W N 5.763 126.991 121.300 -0.120 0.000 2.305 23 W HA -0.291 4.369 4.660 0.000 0.000 0.308 23 W C 1.189 177.640 176.519 -0.114 0.000 1.226 23 W CA 1.668 58.868 57.345 -0.241 0.000 1.253 23 W CB -0.363 28.943 29.460 -0.256 0.000 1.146 23 W HN 0.284 nan 8.180 nan 0.000 0.507 24 I N 0.133 120.687 120.570 -0.026 0.000 2.208 24 I HA -0.326 3.844 4.170 0.000 0.000 0.245 24 I C 2.512 178.540 176.117 -0.150 0.000 1.097 24 I CA 1.838 63.072 61.300 -0.111 0.000 1.363 24 I CB -1.638 36.372 38.000 0.017 0.000 1.051 24 I HN -0.037 nan 8.210 nan 0.000 0.413 25 L N -0.465 120.728 121.223 -0.050 0.000 2.027 25 L HA -0.181 4.159 4.340 0.000 0.000 0.206 25 L C 2.583 179.482 176.870 0.049 0.000 1.074 25 L CA 1.712 56.576 54.840 0.040 0.000 0.745 25 L CB -0.929 41.212 42.059 0.137 0.000 0.898 25 L HN 0.606 nan 8.230 nan 0.000 0.433 26 W N 1.937 123.055 121.300 -0.303 0.000 2.359 26 W HA -0.204 4.456 4.660 0.000 0.000 0.275 26 W C 1.623 177.792 176.519 -0.584 0.000 1.217 26 W CA 1.660 58.755 57.345 -0.417 0.000 1.196 26 W CB 0.110 29.247 29.460 -0.539 0.000 1.129 26 W HN 0.354 nan 8.180 nan 0.000 0.566 27 E N -0.620 119.156 120.200 -0.706 0.000 2.251 27 E HA -0.068 4.282 4.350 0.000 0.000 0.194 27 E C 1.231 177.538 176.600 -0.487 0.000 0.964 27 E CA 0.575 56.382 56.400 -0.989 0.000 0.868 27 E CB -0.219 28.948 29.700 -0.888 0.000 0.828 27 E HN 0.239 nan 8.360 nan 0.000 0.481 28 N N -0.116 118.418 118.700 -0.275 0.000 2.299 28 N HA 0.152 4.893 4.740 0.000 0.000 0.187 28 N C 1.212 176.665 175.510 -0.095 0.000 1.099 28 N CA 0.343 53.308 53.050 -0.142 0.000 0.867 28 N CB 0.706 39.136 38.487 -0.095 0.000 0.974 28 N HN 0.030 nan 8.380 nan 0.000 0.477 29 L N -2.017 119.162 121.223 -0.073 0.000 2.678 29 L HA 0.289 4.629 4.340 0.000 0.000 0.211 29 L C 0.377 177.112 176.870 -0.225 0.000 1.043 29 L CA 0.215 55.004 54.840 -0.086 0.000 0.881 29 L CB 0.246 42.310 42.059 0.010 0.000 1.361 29 L HN -0.010 nan 8.230 nan 0.000 0.484 30 F N 0.724 120.472 119.950 -0.336 0.000 2.743 30 F HA 0.089 4.616 4.527 0.000 0.000 0.297 30 F C 0.808 176.215 175.800 -0.654 0.000 1.131 30 F CA -0.022 57.643 58.000 -0.558 0.000 1.426 30 F CB -0.249 38.368 39.000 -0.638 0.000 1.116 30 F HN 0.060 nan 8.300 nan 0.000 0.583 31 Q N 0.556 120.150 119.800 -0.344 0.000 2.453 31 Q HA -0.309 4.031 4.340 0.000 0.000 0.294 31 Q C -0.137 175.753 176.000 -0.183 0.000 1.295 31 Q CA 0.855 56.574 55.803 -0.139 0.000 0.853 31 Q CB -2.538 26.300 28.738 0.167 0.000 1.193 31 Q HN 0.666 nan 8.270 nan 0.000 0.461 32 H N -4.061 114.411 119.070 -0.997 0.000 3.141 32 H HA -0.233 4.323 4.556 0.000 0.000 0.260 32 H C -0.107 174.819 175.328 -0.669 0.000 1.132 32 H CA 1.576 56.927 56.048 -1.161 0.000 1.171 32 H CB -2.227 27.067 29.762 -0.781 0.000 1.274 32 H HN 0.589 nan 8.280 nan 0.000 0.329 33 F N -0.062 119.475 119.950 -0.689 0.000 2.565 33 F HA 0.668 5.196 4.527 0.000 0.000 0.313 33 F C -1.156 174.605 175.800 -0.065 0.000 1.091 33 F CA -1.751 56.136 58.000 -0.188 0.000 0.915 33 F CB 1.557 40.533 39.000 -0.040 0.000 1.208 33 F HN -0.110 nan 8.300 nan 0.000 0.453 34 I N 3.133 123.763 120.570 0.100 0.000 2.466 34 I HA 0.512 4.682 4.170 0.000 0.000 0.289 34 I C -0.330 175.918 176.117 0.218 0.000 1.026 34 I CA -0.259 61.117 61.300 0.126 0.000 1.078 34 I CB 1.740 40.023 38.000 0.471 0.000 1.249 34 I HN 0.844 nan 8.210 nan 0.000 0.429 35 S N 4.890 120.681 115.700 0.151 0.000 2.589 35 S HA 0.512 4.982 4.470 0.000 0.000 0.265 35 S C 1.368 176.082 174.600 0.190 0.000 1.342 35 S CA 0.341 58.678 58.200 0.230 0.000 1.005 35 S CB 1.044 64.360 63.200 0.193 0.000 0.909 35 S HN 0.878 nan 8.310 nan 0.000 0.555 36 A N 2.869 125.788 122.820 0.166 0.000 1.970 36 A HA 0.071 4.391 4.320 0.000 0.000 0.216 36 A C 1.565 179.223 177.584 0.124 0.000 1.170 36 A CA 1.137 53.255 52.037 0.135 0.000 0.645 36 A CB -0.838 18.230 19.000 0.113 0.000 0.816 36 A HN 0.870 nan 8.150 nan 0.000 0.447 37 N N -0.075 118.698 118.700 0.121 0.000 2.521 37 N HA 0.058 4.798 4.740 0.000 0.000 0.188 37 N C 1.064 176.666 175.510 0.153 0.000 1.146 37 N CA 0.889 54.008 53.050 0.115 0.000 0.893 37 N CB 0.171 38.709 38.487 0.086 0.000 0.975 37 N HN 0.681 nan 8.380 nan 0.000 0.451 38 E N -0.507 119.794 120.200 0.168 0.000 2.367 38 E HA 0.186 4.536 4.350 0.000 0.000 0.204 38 E C 1.388 178.104 176.600 0.193 0.000 0.840 38 E CA -0.157 56.366 56.400 0.205 0.000 1.051 38 E CB 0.169 29.999 29.700 0.217 0.000 1.051 38 E HN 0.125 nan 8.360 nan 0.000 0.509 39 L N 1.750 123.074 121.223 0.168 0.000 2.131 39 L HA -0.171 4.169 4.340 0.000 0.000 0.210 39 L C 2.314 179.253 176.870 0.115 0.000 1.092 39 L CA 1.442 56.362 54.840 0.133 0.000 0.759 39 L CB -0.205 41.927 42.059 0.121 0.000 0.903 39 L HN 0.191 nan 8.230 nan 0.000 0.435 40 S N 0.052 115.828 115.700 0.125 0.000 2.359 40 S HA -0.163 4.307 4.470 0.000 0.000 0.224 40 S C 1.133 175.816 174.600 0.140 0.000 1.035 40 S CA 0.572 58.843 58.200 0.118 0.000 1.018 40 S CB -0.956 62.314 63.200 0.116 0.000 0.876 40 S HN 0.348 nan 8.310 nan 0.000 0.448 44 L N 3.445 124.743 121.223 0.125 0.000 2.466 44 L HA 0.646 4.986 4.340 0.000 0.000 0.257 44 L C 1.377 178.333 176.870 0.143 0.000 1.189 44 L CA -0.549 54.356 54.840 0.107 0.000 0.813 44 L CB 0.770 42.881 42.059 0.085 0.000 1.118 44 L HN 0.538 nan 8.230 nan 0.000 0.471 45 S N 0.071 115.813 115.700 0.069 0.000 2.580 45 S HA -0.133 4.337 4.470 0.000 0.000 0.261 45 S C 0.897 175.413 174.600 -0.141 0.000 1.366 45 S CA 0.084 58.302 58.200 0.031 0.000 0.996 45 S CB 0.215 63.412 63.200 -0.005 0.000 0.902 45 S HN 0.549 nan 8.310 nan 0.000 0.566 46 Y N 1.524 121.549 120.300 -0.458 0.000 2.163 46 Y HA 0.005 4.556 4.550 0.000 0.000 0.288 46 Y C 2.490 178.186 175.900 -0.341 0.000 1.136 46 Y CA 2.129 59.778 58.100 -0.752 0.000 1.147 46 Y CB -0.572 37.526 38.460 -0.603 0.000 0.987 46 Y HN 0.825 nan 8.280 nan 0.000 0.509 47 K N 0.126 120.303 120.400 -0.371 0.000 2.211 47 K HA -0.161 4.159 4.320 0.000 0.000 0.203 47 K C 1.859 178.328 176.600 -0.220 0.000 1.050 47 K CA 1.553 57.632 56.287 -0.348 0.000 0.945 47 K CB -0.022 32.389 32.500 -0.149 0.000 0.732 47 K HN 0.512 nan 8.250 nan 0.000 0.451 48 E N -0.169 119.942 120.200 -0.148 0.000 2.046 48 E HA -0.132 4.218 4.350 0.000 0.000 0.190 48 E C 2.001 178.609 176.600 0.013 0.000 0.982 48 E CA 0.823 57.212 56.400 -0.019 0.000 0.800 48 E CB -0.077 29.621 29.700 -0.004 0.000 0.756 48 E HN 0.324 nan 8.360 nan 0.000 0.449 49 A N 1.660 124.430 122.820 -0.083 0.000 1.917 49 A HA -0.199 4.121 4.320 0.000 0.000 0.219 49 A C 2.121 179.679 177.584 -0.045 0.000 1.182 49 A CA 1.262 53.275 52.037 -0.040 0.000 0.633 49 A CB -0.455 18.508 19.000 -0.062 0.000 0.819 49 A HN 0.138 nan 8.150 nan 0.000 0.448 50 I N -0.851 119.595 120.570 -0.206 0.000 2.500 50 I HA -0.124 4.046 4.170 0.000 0.000 0.252 50 I C 2.194 178.324 176.117 0.021 0.000 1.142 50 I CA 1.694 62.918 61.300 -0.127 0.000 1.451 50 I CB -1.636 36.160 38.000 -0.341 0.000 1.093 50 I HN 0.625 nan 8.210 nan 0.000 0.430 51 H N 1.509 120.531 119.070 -0.080 0.000 2.422 51 H HA -0.094 4.462 4.556 0.000 0.000 0.298 51 H C 2.001 177.333 175.328 0.008 0.000 1.098 51 H CA 1.926 57.950 56.048 -0.039 0.000 1.315 51 H CB 0.036 29.766 29.762 -0.053 0.000 1.382 51 H HN 0.315 nan 8.280 nan 0.000 0.523 52 I N -1.322 119.175 120.570 -0.122 0.000 3.172 52 I HA -0.022 4.148 4.170 0.000 0.000 0.278 52 I C 0.237 176.356 176.117 0.004 0.000 1.174 52 I CA -0.216 61.004 61.300 -0.134 0.000 1.445 52 I CB -0.050 37.935 38.000 -0.025 0.000 1.175 52 I HN 0.076 nan 8.210 nan 0.000 0.447 53 F N 4.346 124.252 119.950 -0.074 0.000 2.190 53 F HA -0.148 4.379 4.527 0.000 0.000 0.405 53 F C 0.047 175.825 175.800 -0.036 0.000 0.957 53 F CA 0.622 58.600 58.000 -0.036 0.000 0.958 53 F CB -0.204 38.778 39.000 -0.029 0.000 0.790 53 F HN -0.051 nan 8.300 nan 0.000 0.499 54 L N 9.496 130.471 121.223 -0.413 0.000 2.280 54 L HA 0.450 4.790 4.340 0.000 0.000 0.287 54 L C -1.784 174.706 176.870 -0.635 0.000 1.023 54 L CA -2.037 52.548 54.840 -0.425 0.000 0.819 54 L CB 1.151 43.086 42.059 -0.207 0.000 1.212 54 L HN 0.424 nan 8.230 nan 0.000 0.420 55 P HA 0.182 nan 4.420 nan 0.000 0.280 55 P C -0.423 176.735 177.300 -0.237 0.000 1.278 55 P CA -0.248 62.545 63.100 -0.511 0.000 0.787 55 P CB 0.763 32.264 31.700 -0.332 0.000 1.163 56 G N -2.330 106.393 108.800 -0.128 0.000 2.685 56 G HA2 0.435 4.395 3.960 0.000 0.000 0.298 56 G HA3 0.435 4.395 3.960 0.000 0.000 0.298 56 G C 0.398 175.272 174.900 -0.042 0.000 1.277 56 G CA 0.064 45.126 45.100 -0.065 0.000 0.986 56 G HN 0.526 nan 8.290 nan 0.000 0.487 57 T N -1.285 113.254 114.554 -0.026 0.000 3.033 57 T HA 0.193 4.544 4.350 0.000 0.000 0.248 57 T C 0.831 175.530 174.700 -0.002 0.000 1.040 57 T CA 0.714 62.804 62.100 -0.017 0.000 1.133 57 T CB -0.244 68.614 68.868 -0.018 0.000 0.895 57 T HN 0.298 nan 8.240 nan 0.000 0.465 58 K N 2.714 123.116 120.400 0.004 0.000 2.258 58 K HA 0.329 4.649 4.320 0.000 0.000 0.284 58 K C 0.282 176.900 176.600 0.029 0.000 1.051 58 K CA -0.725 55.571 56.287 0.014 0.000 0.923 58 K CB 0.677 33.184 32.500 0.011 0.000 1.046 58 K HN 0.170 nan 8.250 nan 0.000 0.474 62 Q N 1.259 121.098 119.800 0.064 0.000 2.030 62 Q HA -0.127 4.213 4.340 0.000 0.000 0.204 62 Q C 2.251 178.337 176.000 0.144 0.000 0.986 62 Q CA 2.096 57.972 55.803 0.122 0.000 0.843 62 Q CB -0.111 28.694 28.738 0.112 0.000 0.904 62 Q HN 0.085 nan 8.270 nan 0.000 0.420 63 V N 1.435 121.415 119.914 0.111 0.000 2.231 63 V HA -0.348 3.773 4.120 0.000 0.000 0.250 63 V C 2.268 178.399 176.094 0.062 0.000 1.058 63 V CA 2.325 64.691 62.300 0.109 0.000 1.022 63 V CB -0.679 31.205 31.823 0.101 0.000 0.640 63 V HN 0.352 nan 8.190 nan 0.000 0.445 64 R N -0.563 119.891 120.500 -0.077 0.000 2.127 64 R HA -0.212 4.128 4.340 0.000 0.000 0.238 64 R C 2.370 178.713 176.300 0.072 0.000 1.134 64 R CA 1.680 57.620 56.100 -0.267 0.000 0.975 64 R CB -0.329 29.665 30.300 -0.510 0.000 0.865 64 R HN 0.664 nan 8.270 nan 0.000 0.447 65 Q N 0.196 120.088 119.800 0.153 0.000 2.008 65 Q HA -0.101 4.239 4.340 0.000 0.000 0.196 65 Q C 2.149 178.315 176.000 0.277 0.000 0.973 65 Q CA 0.838 56.808 55.803 0.278 0.000 0.826 65 Q CB -0.199 28.775 28.738 0.393 0.000 0.894 65 Q HN 0.150 nan 8.270 nan 0.000 0.439 66 L N 1.149 122.529 121.223 0.262 0.000 2.081 66 L HA -0.201 4.139 4.340 0.000 0.000 0.212 66 L C 1.935 178.946 176.870 0.236 0.000 1.080 66 L CA 1.630 56.604 54.840 0.224 0.000 0.754 66 L CB -0.433 41.778 42.059 0.252 0.000 0.893 66 L HN 0.203 nan 8.230 nan 0.000 0.433 67 L N -2.064 119.328 121.223 0.282 0.000 2.141 67 L HA -0.235 4.105 4.340 0.000 0.000 0.209 67 L C 2.513 179.648 176.870 0.443 0.000 1.094 67 L CA 1.056 56.110 54.840 0.357 0.000 0.763 67 L CB -0.695 41.677 42.059 0.522 0.000 0.908 67 L HN 0.355 nan 8.230 nan 0.000 0.437 68 C N -0.333 119.214 119.300 0.412 0.000 2.435 68 C HA -0.087 4.373 4.460 0.000 0.000 0.279 68 C C 2.697 177.810 174.990 0.205 0.000 1.321 68 C CA 0.310 59.523 59.018 0.325 0.000 1.752 68 C CB -0.711 27.215 27.740 0.310 0.000 1.959 68 C HN 0.436 nan 8.230 nan 0.000 0.500 69 L N -0.743 120.588 121.223 0.179 0.000 2.072 69 L HA -0.113 4.227 4.340 0.000 0.000 0.205 69 L C 2.509 179.445 176.870 0.111 0.000 1.079 69 L CA 1.542 56.478 54.840 0.160 0.000 0.752 69 L CB -0.777 41.315 42.059 0.054 0.000 0.906 69 L HN 0.357 nan 8.230 nan 0.000 0.436 70 Y N 0.267 120.529 120.300 -0.063 0.000 2.049 70 Y HA -0.334 4.216 4.550 0.000 0.000 0.277 70 Y C 2.298 178.121 175.900 -0.128 0.000 1.143 70 Y CA 1.675 59.663 58.100 -0.186 0.000 1.115 70 Y CB -0.646 37.630 38.460 -0.307 0.000 0.975 70 Y HN 0.034 nan 8.280 nan 0.000 0.487 71 Y N -0.070 120.296 120.300 0.111 0.000 2.716 71 Y HA -0.005 4.545 4.550 0.000 0.000 0.302 71 Y C 2.003 177.815 175.900 -0.147 0.000 1.160 71 Y CA 0.679 58.756 58.100 -0.037 0.000 1.362 71 Y CB -0.710 37.811 38.460 0.102 0.000 0.988 71 Y HN 0.342 nan 8.280 nan 0.000 0.546 72 A N -2.357 120.401 122.820 -0.102 0.000 2.226 72 A HA 0.179 4.499 4.320 0.000 0.000 0.207 72 A C 1.313 178.590 177.584 -0.511 0.000 1.293 72 A CA 0.218 52.059 52.037 -0.327 0.000 0.968 72 A CB 0.238 18.970 19.000 -0.447 0.000 1.044 72 A HN 0.388 nan 8.150 nan 0.000 0.493 73 H N -3.431 115.578 119.070 -0.101 0.000 3.400 73 H HA 0.116 4.672 4.556 0.000 0.000 0.251 73 H C 1.473 176.594 175.328 -0.344 0.000 1.040 73 H CA 0.403 56.332 56.048 -0.199 0.000 1.175 73 H CB -0.281 29.386 29.762 -0.158 0.000 1.487 73 H HN 0.508 nan 8.280 nan 0.000 0.505 74 Y N 3.110 123.183 120.300 -0.378 0.000 2.096 74 Y HA -0.357 4.193 4.550 0.000 0.000 0.278 74 Y C 1.710 177.397 175.900 -0.355 0.000 1.192 74 Y CA 2.257 60.070 58.100 -0.479 0.000 1.143 74 Y CB -0.047 37.991 38.460 -0.704 0.000 0.963 74 Y HN 0.087 nan 8.280 nan 0.000 0.505 75 N N -0.269 118.238 118.700 -0.321 0.000 2.142 75 N HA -0.106 4.634 4.740 0.000 0.000 0.186 75 N C 0.401 175.738 175.510 -0.289 0.000 1.023 75 N CA 0.815 53.685 53.050 -0.301 0.000 0.852 75 N CB -0.159 38.238 38.487 -0.150 0.000 0.998 75 N HN -0.013 nan 8.380 nan 0.000 0.424 76 R N 2.230 122.591 120.500 -0.232 0.000 3.247 76 R HA 0.081 4.421 4.340 0.000 0.000 0.212 76 R C -0.090 176.051 176.300 -0.266 0.000 1.604 76 R CA 0.033 56.023 56.100 -0.183 0.000 1.279 76 R CB -1.336 28.920 30.300 -0.072 0.000 1.277 76 R HN 0.317 nan 8.270 nan 0.000 0.669 77 N N -0.102 118.430 118.700 -0.280 0.000 2.853 77 N HA -0.264 4.476 4.740 0.000 0.000 0.239 77 N C 0.342 175.604 175.510 -0.414 0.000 0.967 77 N CA 1.611 54.491 53.050 -0.282 0.000 0.973 77 N CB -0.729 37.652 38.487 -0.176 0.000 1.104 77 N HN 0.496 nan 8.380 nan 0.000 0.602 78 A N 0.701 123.144 122.820 -0.627 0.000 2.324 78 A HA 0.032 4.352 4.320 0.000 0.000 0.240 78 A C 1.530 178.730 177.584 -0.640 0.000 1.347 78 A CA 0.144 51.642 52.037 -0.899 0.000 1.036 78 A CB -0.003 18.236 19.000 -1.269 0.000 0.917 78 A HN 0.093 nan 8.150 nan 0.000 0.519 79 K N -0.269 119.815 120.400 -0.527 0.000 2.519 79 K HA -0.110 4.210 4.320 0.000 0.000 0.196 79 K C 0.325 176.803 176.600 -0.205 0.000 1.041 79 K CA 0.932 56.944 56.287 -0.458 0.000 0.954 79 K CB -0.031 32.283 32.500 -0.309 0.000 0.774 79 K HN 0.634 nan 8.250 nan 0.000 0.480 80 Q N -0.186 119.495 119.800 -0.197 0.000 2.155 80 Q HA 0.163 4.503 4.340 0.000 0.000 0.220 80 Q C 1.186 177.156 176.000 -0.051 0.000 0.819 80 Q CA -0.113 55.658 55.803 -0.053 0.000 1.032 80 Q CB 0.410 29.149 28.738 0.001 0.000 1.151 80 Q HN 0.075 nan 8.270 nan 0.000 0.487 81 L N -0.873 120.201 121.223 -0.247 0.000 2.265 81 L HA -0.045 4.295 4.340 0.000 0.000 0.215 81 L C 0.996 177.784 176.870 -0.138 0.000 1.117 81 L CA 1.743 56.450 54.840 -0.221 0.000 0.782 81 L CB -0.055 41.714 42.059 -0.483 0.000 0.914 81 L HN 0.366 nan 8.230 nan 0.000 0.441 82 W N -1.517 119.874 121.300 0.151 0.000 2.476 82 W HA -0.040 4.620 4.660 0.000 0.000 0.281 82 W C 2.901 179.489 176.519 0.115 0.000 1.230 82 W CA 0.507 57.919 57.345 0.111 0.000 1.287 82 W CB -0.448 29.063 29.460 0.084 0.000 1.108 82 W HN 0.181 nan 8.180 nan 0.000 0.567 83 S N 0.496 116.372 115.700 0.293 0.000 2.345 83 S HA -0.174 4.296 4.470 0.000 0.000 0.219 83 S C 1.567 176.296 174.600 0.216 0.000 1.031 83 S CA 1.726 60.062 58.200 0.227 0.000 0.984 83 S CB -0.568 62.729 63.200 0.162 0.000 0.874 83 S HN 0.043 nan 8.310 nan 0.000 0.451 84 D N 1.861 122.361 120.400 0.166 0.000 2.123 84 D HA -0.073 4.567 4.640 0.000 0.000 0.196 84 D C 2.221 178.620 176.300 0.166 0.000 0.992 84 D CA 1.324 55.405 54.000 0.136 0.000 0.833 84 D CB -0.777 40.084 40.800 0.102 0.000 0.954 84 D HN 0.487 nan 8.370 nan 0.000 0.455 85 A N 0.910 123.846 122.820 0.193 0.000 1.859 85 A HA -0.302 4.018 4.320 0.000 0.000 0.217 85 A C 2.099 179.841 177.584 0.265 0.000 1.198 85 A CA 2.365 54.549 52.037 0.245 0.000 0.629 85 A CB -1.286 17.886 19.000 0.286 0.000 0.830 85 A HN 0.354 nan 8.150 nan 0.000 0.446 86 H N 0.174 119.344 119.070 0.168 0.000 2.357 86 H HA -0.154 4.402 4.556 0.000 0.000 0.296 86 H C 1.949 177.337 175.328 0.101 0.000 1.108 86 H CA 2.371 58.490 56.048 0.119 0.000 1.273 86 H CB -0.084 29.738 29.762 0.100 0.000 1.367 86 H HN 0.507 nan 8.280 nan 0.000 0.498 87 K N 0.194 120.626 120.400 0.054 0.000 1.964 87 K HA -0.144 4.176 4.320 0.000 0.000 0.218 87 K C 2.192 178.784 176.600 -0.014 0.000 1.043 87 K CA 1.335 57.611 56.287 -0.017 0.000 0.966 87 K CB -0.120 32.416 32.500 0.060 0.000 0.739 87 K HN 0.158 nan 8.250 nan 0.000 0.443 88 K N -0.591 119.856 120.400 0.079 0.000 2.066 88 K HA -0.216 4.104 4.320 0.000 0.000 0.221 88 K C 1.583 178.186 176.600 0.005 0.000 1.056 88 K CA 2.077 58.420 56.287 0.094 0.000 0.950 88 K CB -0.665 32.023 32.500 0.313 0.000 0.726 88 K HN 0.659 nan 8.250 nan 0.000 0.456 89 G N -0.443 108.373 108.800 0.027 0.000 3.977 89 G HA2 0.083 4.043 3.960 0.000 0.000 0.224 89 G HA3 0.083 4.043 3.960 0.000 0.000 0.224 89 G C -0.594 174.311 174.900 0.008 0.000 0.978 89 G CA -0.653 44.423 45.100 -0.039 0.000 1.222 89 G HN 0.007 nan 8.290 nan 0.000 0.696 90 I N 1.891 122.520 120.570 0.099 0.000 2.315 90 I HA 0.316 4.486 4.170 0.000 0.000 0.291 90 I C 0.748 176.920 176.117 0.092 0.000 1.006 90 I CA -0.910 60.473 61.300 0.139 0.000 1.265 90 I CB 1.152 39.302 38.000 0.249 0.000 1.387 90 I HN 0.044 nan 8.210 nan 0.000 0.475 91 K N 4.037 124.466 120.400 0.048 0.000 2.527 91 K HA 0.010 4.330 4.320 0.000 0.000 0.278 91 K C 1.130 177.740 176.600 0.016 0.000 0.981 91 K CA 0.032 56.329 56.287 0.018 0.000 1.009 91 K CB 0.572 33.062 32.500 -0.017 0.000 0.895 91 K HN 0.502 nan 8.250 nan 0.000 0.493 92 S N 1.943 117.664 115.700 0.034 0.000 2.442 92 S HA -0.167 4.303 4.470 0.000 0.000 0.236 92 S C 1.698 176.207 174.600 -0.150 0.000 1.007 92 S CA 1.614 59.816 58.200 0.003 0.000 0.965 92 S CB -0.097 63.110 63.200 0.013 0.000 0.773 92 S HN 0.709 nan 8.310 nan 0.000 0.504 93 E N 0.701 120.757 120.200 -0.240 0.000 2.122 93 E HA -0.001 4.349 4.350 0.000 0.000 0.190 93 E C 1.758 177.824 176.600 -0.889 0.000 0.977 93 E CA 0.731 56.813 56.400 -0.529 0.000 0.820 93 E CB -0.430 28.977 29.700 -0.487 0.000 0.770 93 E HN 0.289 nan 8.360 nan 0.000 0.462 94 V N 1.935 121.540 119.914 -0.516 0.000 2.469 94 V HA -0.250 3.870 4.120 0.000 0.000 0.251 94 V C 2.370 178.337 176.094 -0.212 0.000 1.064 94 V CA 1.573 63.681 62.300 -0.321 0.000 1.066 94 V CB -0.485 31.324 31.823 -0.023 0.000 0.667 94 V HN 0.325 nan 8.190 nan 0.000 0.461 95 I N -0.887 119.572 120.570 -0.185 0.000 2.439 95 I HA -0.228 3.942 4.170 0.000 0.000 0.251 95 I C 2.501 178.441 176.117 -0.294 0.000 1.139 95 I CA 1.250 62.455 61.300 -0.158 0.000 1.438 95 I CB -0.405 37.543 38.000 -0.086 0.000 1.085 95 I HN 0.416 nan 8.210 nan 0.000 0.427 96 C N 0.612 119.708 119.300 -0.340 0.000 2.448 96 C HA -0.109 4.351 4.460 0.000 0.000 0.280 96 C C 2.649 177.575 174.990 -0.107 0.000 1.398 96 C CA 0.403 59.254 59.018 -0.278 0.000 1.774 96 C CB -1.031 26.538 27.740 -0.284 0.000 1.888 96 C HN 0.397 nan 8.230 nan 0.000 0.519 97 F N 0.406 120.297 119.950 -0.097 0.000 2.219 97 F HA 0.096 4.623 4.527 0.000 0.000 0.294 97 F C 2.335 178.068 175.800 -0.112 0.000 1.086 97 F CA 0.950 58.904 58.000 -0.076 0.000 1.330 97 F CB -1.383 37.595 39.000 -0.037 0.000 1.047 97 F HN -0.021 nan 8.300 nan 0.000 0.495 98 V N -0.029 119.902 119.914 0.029 0.000 3.141 98 V HA -0.139 3.981 4.120 0.000 0.000 0.265 98 V C 2.322 178.224 176.094 -0.319 0.000 1.126 98 V CA 1.313 63.547 62.300 -0.110 0.000 1.141 98 V CB -1.275 30.494 31.823 -0.092 0.000 0.743 98 V HN 0.301 nan 8.190 nan 0.000 0.492 99 A N 0.052 122.673 122.820 -0.331 0.000 1.911 99 A HA 0.205 4.525 4.320 0.000 0.000 0.212 99 A C 2.314 179.732 177.584 -0.276 0.000 1.189 99 A CA 1.238 53.024 52.037 -0.419 0.000 0.639 99 A CB -0.422 18.330 19.000 -0.414 0.000 0.839 99 A HN 0.504 nan 8.150 nan 0.000 0.449 100 A N -0.608 122.133 122.820 -0.132 0.000 2.119 100 A HA 0.200 4.520 4.320 0.000 0.000 0.216 100 A C 1.907 179.533 177.584 0.070 0.000 1.152 100 A CA 1.060 53.070 52.037 -0.046 0.000 0.708 100 A CB -0.417 18.593 19.000 0.016 0.000 0.805 100 A HN 0.480 nan 8.150 nan 0.000 0.460 101 I N -0.811 119.776 120.570 0.029 0.000 2.685 101 I HA -0.096 4.074 4.170 0.000 0.000 0.251 101 I C 2.689 178.899 176.117 0.155 0.000 1.102 101 I CA 1.513 62.881 61.300 0.114 0.000 1.442 101 I CB -0.338 37.710 38.000 0.080 0.000 1.194 101 I HN 0.398 nan 8.210 nan 0.000 0.448 102 T N -1.594 112.902 114.554 -0.096 0.000 3.023 102 T HA 0.110 4.460 4.350 0.000 0.000 0.266 102 T C 1.683 176.179 174.700 -0.341 0.000 1.093 102 T CA 0.760 62.756 62.100 -0.172 0.000 1.129 102 T CB 0.014 68.469 68.868 -0.689 0.000 0.899 102 T HN 0.554 nan 8.240 nan 0.000 0.491 103 G N 0.273 108.715 108.800 -0.596 0.000 2.159 103 G HA2 -0.276 3.684 3.960 0.000 0.000 0.256 103 G HA3 -0.276 3.684 3.960 0.000 0.000 0.256 103 G C 0.347 175.130 174.900 -0.195 0.000 0.977 103 G CA -0.111 44.536 45.100 -0.755 0.000 0.652 103 G HN 0.873 nan 8.290 nan 0.000 0.531 104 C N 2.536 121.681 119.300 -0.259 0.000 2.624 104 C HA 0.574 5.034 4.460 0.000 0.000 0.397 104 C C 2.351 177.233 174.990 -0.179 0.000 1.331 104 C CA 0.649 59.573 59.018 -0.157 0.000 1.716 104 C CB -0.427 27.176 27.740 -0.229 0.000 2.452 104 C HN 0.909 nan 8.230 nan 0.000 0.586 105 S N 3.674 119.360 115.700 -0.024 0.000 2.371 105 S HA -0.142 4.328 4.470 0.000 0.000 0.224 105 S C 2.095 176.653 174.600 -0.071 0.000 1.029 105 S CA 1.443 59.627 58.200 -0.027 0.000 0.978 105 S CB -0.651 62.591 63.200 0.069 0.000 0.833 105 S HN 0.912 nan 8.310 nan 0.000 0.466 106 S N 2.416 118.140 115.700 0.040 0.000 2.400 106 S HA -0.216 4.254 4.470 0.000 0.000 0.234 106 S C 2.069 176.600 174.600 -0.116 0.000 1.049 106 S CA 1.626 59.913 58.200 0.145 0.000 1.039 106 S CB -1.049 62.467 63.200 0.526 0.000 0.856 106 S HN 0.810 nan 8.310 nan 0.000 0.465 107 A N 1.134 123.520 122.820 -0.724 0.000 1.858 107 A HA 0.012 4.332 4.320 0.000 0.000 0.216 107 A C 2.310 179.560 177.584 -0.557 0.000 1.190 107 A CA 1.589 52.813 52.037 -1.355 0.000 0.617 107 A CB -0.955 16.940 19.000 -1.842 0.000 0.827 107 A HN 0.579 nan 8.150 nan 0.000 0.443 108 L N -0.531 120.458 121.223 -0.390 0.000 2.083 108 L HA -0.191 4.149 4.340 0.000 0.000 0.209 108 L C 1.866 178.655 176.870 -0.134 0.000 1.083 108 L CA 1.418 56.123 54.840 -0.226 0.000 0.752 108 L CB -0.492 41.464 42.059 -0.172 0.000 0.899 108 L HN 0.368 nan 8.230 nan 0.000 0.433 109 D N -0.873 119.470 120.400 -0.094 0.000 2.221 109 D HA -0.159 4.481 4.640 0.000 0.000 0.204 109 D C 1.993 178.283 176.300 -0.017 0.000 0.982 109 D CA 1.619 55.602 54.000 -0.028 0.000 0.857 109 D CB 0.020 40.832 40.800 0.019 0.000 0.934 109 D HN 0.370 nan 8.370 nan 0.000 0.475 110 T N 0.745 115.284 114.554 -0.024 0.000 2.770 110 T HA 0.033 4.383 4.350 0.000 0.000 0.258 110 T C 2.104 176.766 174.700 -0.064 0.000 1.039 110 T CA 0.277 62.376 62.100 -0.002 0.000 1.143 110 T CB -0.184 68.726 68.868 0.070 0.000 0.866 110 T HN 0.130 nan 8.240 nan 0.000 0.428 111 L N 0.688 121.848 121.223 -0.105 0.000 2.633 111 L HA 0.074 4.414 4.340 0.000 0.000 0.235 111 L C 1.979 178.792 176.870 -0.095 0.000 1.163 111 L CA 0.203 54.964 54.840 -0.131 0.000 0.859 111 L CB -0.543 41.428 42.059 -0.145 0.000 0.973 111 L HN 0.373 nan 8.230 nan 0.000 0.451 112 C N 1.084 120.342 119.300 -0.070 0.000 2.589 112 C HA 0.340 4.800 4.460 0.000 0.000 0.307 112 C C 1.082 176.052 174.990 -0.033 0.000 1.328 112 C CA -0.383 58.606 59.018 -0.047 0.000 1.742 112 C CB -1.334 26.384 27.740 -0.038 0.000 2.037 112 C HN 0.547 nan 8.230 nan 0.000 0.592 113 L N -1.779 119.420 121.223 -0.040 0.000 3.313 113 L HA 0.720 5.060 4.340 0.000 0.000 0.339 113 L C -0.847 176.000 176.870 -0.038 0.000 1.309 113 L CA 0.082 54.906 54.840 -0.027 0.000 0.867 113 L CB -0.451 41.600 42.059 -0.013 0.000 1.316 113 L HN -0.085 nan 8.230 nan 0.000 0.604 118 D N 2.299 122.691 120.400 -0.013 0.000 2.340 118 D HA 0.031 4.671 4.640 0.000 0.000 0.220 118 D C 1.604 177.888 176.300 -0.026 0.000 1.039 118 D CA 0.662 54.653 54.000 -0.016 0.000 0.866 118 D CB 0.359 41.149 40.800 -0.015 0.000 0.913 118 D HN 0.723 nan 8.370 nan 0.000 0.523 119 E N 0.577 120.763 120.200 -0.023 0.000 2.290 119 E HA -0.047 4.303 4.350 0.000 0.000 0.197 119 E C 2.085 178.680 176.600 -0.008 0.000 0.948 119 E CA 0.096 56.480 56.400 -0.026 0.000 0.895 119 E CB -0.531 29.153 29.700 -0.027 0.000 0.865 119 E HN 0.337 nan 8.360 nan 0.000 0.486 120 I N -0.333 120.237 120.570 0.000 0.000 3.456 120 I HA 0.068 4.238 4.170 0.000 0.000 0.291 120 I C 1.716 177.841 176.117 0.013 0.000 1.307 120 I CA 0.220 61.530 61.300 0.015 0.000 1.333 120 I CB 0.478 38.487 38.000 0.015 0.000 1.032 120 I HN 0.009 nan 8.210 nan 0.000 0.506 121 V N 1.225 121.136 119.914 -0.004 0.000 3.359 121 V HA 0.121 4.241 4.120 0.000 0.000 0.245 121 V C 1.241 177.315 176.094 -0.033 0.000 1.247 121 V CA 0.270 62.558 62.300 -0.019 0.000 1.145 121 V CB 0.236 32.047 31.823 -0.020 0.000 0.906 121 V HN 0.540 nan 8.190 nan 0.000 0.464 126 A N 2.682 125.466 122.820 -0.060 0.000 2.580 126 A HA 0.058 4.378 4.320 0.000 0.000 0.244 126 A C 0.474 178.129 177.584 0.118 0.000 1.045 126 A CA 0.774 52.852 52.037 0.067 0.000 0.761 126 A CB -0.100 19.000 19.000 0.166 0.000 0.962 126 A HN 0.264 nan 8.150 nan 0.000 0.512 127 E N 1.773 121.996 120.200 0.039 0.000 2.246 127 E HA -0.242 4.108 4.350 0.000 0.000 0.211 127 E C 0.222 176.784 176.600 -0.064 0.000 1.278 127 E CA 0.907 57.297 56.400 -0.016 0.000 0.694 127 E CB -1.814 27.860 29.700 -0.044 0.000 1.166 127 E HN 0.995 nan 8.360 nan 0.000 0.370 128 N N 0.205 118.815 118.700 -0.149 0.000 2.699 128 N HA -0.292 4.449 4.740 0.000 0.000 0.256 128 N C -0.690 174.826 175.510 0.010 0.000 0.993 128 N CA 1.651 54.592 53.050 -0.181 0.000 0.759 128 N CB -1.213 37.265 38.487 -0.015 0.000 0.906 128 N HN 0.570 nan 8.380 nan 0.000 0.541 129 Y N -2.858 117.475 120.300 0.055 0.000 3.790 129 Y HA -0.320 4.230 4.550 0.000 0.000 0.226 129 Y C 1.575 177.551 175.900 0.127 0.000 1.257 129 Y CA 1.118 59.273 58.100 0.091 0.000 1.765 129 Y CB -2.222 36.255 38.460 0.029 0.000 1.552 129 Y HN 0.521 nan 8.280 nan 0.000 0.650 130 Q N 1.023 120.907 119.800 0.141 0.000 2.170 130 Q HA -0.162 4.178 4.340 0.000 0.000 0.203 130 Q C 2.267 178.282 176.000 0.025 0.000 0.976 130 Q CA 1.702 57.494 55.803 -0.018 0.000 0.858 130 Q CB -0.086 28.446 28.738 -0.343 0.000 0.907 130 Q HN 0.665 nan 8.270 nan 0.000 0.433 131 A N 0.125 123.074 122.820 0.216 0.000 1.902 131 A HA -0.169 4.151 4.320 0.000 0.000 0.217 131 A C 1.845 179.535 177.584 0.176 0.000 1.181 131 A CA 1.223 53.417 52.037 0.261 0.000 0.623 131 A CB -0.926 18.277 19.000 0.340 0.000 0.818 131 A HN 0.631 nan 8.150 nan 0.000 0.443 132 F N 0.460 120.466 119.950 0.094 0.000 2.186 132 F HA -0.111 4.416 4.527 0.000 0.000 0.299 132 F C 2.419 178.226 175.800 0.012 0.000 1.090 132 F CA 1.710 59.742 58.000 0.052 0.000 1.307 132 F CB -0.111 38.934 39.000 0.075 0.000 1.019 132 F HN 0.102 nan 8.300 nan 0.000 0.489 133 R N -0.040 120.555 120.500 0.159 0.000 2.073 133 R HA -0.085 4.255 4.340 0.000 0.000 0.229 133 R C 2.296 178.524 176.300 -0.120 0.000 1.120 133 R CA 1.522 57.626 56.100 0.007 0.000 0.967 133 R CB -0.617 29.726 30.300 0.072 0.000 0.862 133 R HN 0.345 nan 8.270 nan 0.000 0.436 134 L N 0.265 121.437 121.223 -0.085 0.000 2.083 134 L HA -0.186 4.154 4.340 0.000 0.000 0.209 134 L C 2.634 179.435 176.870 -0.114 0.000 1.083 134 L CA 1.254 56.038 54.840 -0.093 0.000 0.752 134 L CB -0.514 41.510 42.059 -0.058 0.000 0.899 134 L HN 0.269 nan 8.230 nan 0.000 0.433 135 A N -0.191 122.544 122.820 -0.142 0.000 1.902 135 A HA -0.164 4.156 4.320 0.000 0.000 0.217 135 A C 2.510 179.915 177.584 -0.298 0.000 1.181 135 A CA 1.669 53.594 52.037 -0.186 0.000 0.623 135 A CB -0.651 18.208 19.000 -0.235 0.000 0.818 135 A HN 0.413 nan 8.150 nan 0.000 0.443 136 A N -0.249 122.368 122.820 -0.338 0.000 1.902 136 A HA -0.183 4.137 4.320 0.000 0.000 0.217 136 A C 2.045 179.518 177.584 -0.185 0.000 1.181 136 A CA 1.801 53.651 52.037 -0.312 0.000 0.623 136 A CB -0.554 18.269 19.000 -0.294 0.000 0.818 136 A HN 0.685 nan 8.150 nan 0.000 0.443 137 E N -0.069 120.036 120.200 -0.157 0.000 2.153 137 E HA -0.175 4.175 4.350 0.000 0.000 0.194 137 E C 1.101 177.696 176.600 -0.008 0.000 0.988 137 E CA 1.223 57.584 56.400 -0.066 0.000 0.811 137 E CB -0.139 29.494 29.700 -0.111 0.000 0.746 137 E HN 0.601 nan 8.360 nan 0.000 0.466 138 N N -0.243 118.323 118.700 -0.224 0.000 2.336 138 N HA 0.013 4.754 4.740 0.000 0.000 0.189 138 N C 0.679 175.672 175.510 -0.863 0.000 1.113 138 N CA 0.810 53.598 53.050 -0.437 0.000 0.858 138 N CB 0.970 39.124 38.487 -0.555 0.000 0.970 138 N HN 0.313 nan 8.380 nan 0.000 0.471 139 G N 1.564 109.818 108.800 -0.909 0.000 2.225 139 G HA2 -0.250 3.710 3.960 0.000 0.000 0.267 139 G HA3 -0.250 3.710 3.960 0.000 0.000 0.267 139 G C -0.306 174.344 174.900 -0.416 0.000 1.024 139 G CA 0.043 44.522 45.100 -1.036 0.000 0.784 139 G HN 0.495 nan 8.290 nan 0.000 0.507 140 H N -0.191 118.745 119.070 -0.223 0.000 2.923 140 H HA 0.264 4.820 4.556 0.000 0.000 0.251 140 H C 1.652 176.857 175.328 -0.206 0.000 1.741 140 H CA -0.151 55.809 56.048 -0.146 0.000 1.387 140 H CB 0.537 30.130 29.762 -0.282 0.000 1.740 140 H HN 0.270 nan 8.280 nan 0.000 0.544 141 L N 3.282 124.559 121.223 0.090 0.000 2.079 141 L HA -0.222 4.118 4.340 0.000 0.000 0.210 141 L C 2.619 179.513 176.870 0.040 0.000 1.081 141 L CA 1.760 56.623 54.840 0.038 0.000 0.752 141 L CB -0.488 41.673 42.059 0.170 0.000 0.896 141 L HN 0.651 nan 8.230 nan 0.000 0.433 142 H N -2.262 116.824 119.070 0.026 0.000 2.387 142 H HA -0.049 4.507 4.556 0.000 0.000 0.299 142 H C 2.052 177.374 175.328 -0.010 0.000 1.090 142 H CA 1.776 57.828 56.048 0.008 0.000 1.332 142 H CB -1.202 28.561 29.762 0.002 0.000 1.386 142 H HN 0.310 nan 8.280 nan 0.000 0.516 143 V N 1.257 120.806 119.914 -0.608 0.000 2.323 143 V HA -0.180 3.940 4.120 0.000 0.000 0.244 143 V C 2.953 178.938 176.094 -0.182 0.000 1.041 143 V CA 1.184 63.257 62.300 -0.379 0.000 1.025 143 V CB -0.826 30.743 31.823 -0.424 0.000 0.656 143 V HN 0.189 nan 8.190 nan 0.000 0.451 144 L N 1.004 122.106 121.223 -0.201 0.000 1.997 144 L HA -0.245 4.095 4.340 0.000 0.000 0.216 144 L C 2.259 179.124 176.870 -0.008 0.000 1.074 144 L CA 2.176 56.909 54.840 -0.177 0.000 0.763 144 L CB -0.945 40.940 42.059 -0.290 0.000 0.890 144 L HN 0.345 nan 8.230 nan 0.000 0.434 145 N N -0.819 117.879 118.700 -0.003 0.000 2.166 145 N HA -0.142 4.599 4.740 0.000 0.000 0.186 145 N C 1.885 177.423 175.510 0.046 0.000 1.019 145 N CA 0.883 53.961 53.050 0.046 0.000 0.856 145 N CB -0.302 38.214 38.487 0.047 0.000 0.993 145 N HN 0.247 nan 8.380 nan 0.000 0.426 146 R N 0.688 121.199 120.500 0.019 0.000 2.127 146 R HA -0.000 4.340 4.340 0.000 0.000 0.238 146 R C 2.106 178.425 176.300 0.031 0.000 1.134 146 R CA 0.524 56.632 56.100 0.014 0.000 0.975 146 R CB -0.676 29.614 30.300 -0.017 0.000 0.865 146 R HN 0.353 nan 8.270 nan 0.000 0.447 147 L N -0.751 120.509 121.223 0.061 0.000 2.109 147 L HA -0.141 4.199 4.340 0.000 0.000 0.207 147 L C 2.400 179.333 176.870 0.106 0.000 1.086 147 L CA 0.816 55.720 54.840 0.107 0.000 0.760 147 L CB -0.369 41.818 42.059 0.214 0.000 0.910 147 L HN 0.147 nan 8.230 nan 0.000 0.437 148 C N -0.514 118.857 119.300 0.119 0.000 2.456 148 C HA -0.077 4.383 4.460 0.000 0.000 0.279 148 C C 2.557 177.577 174.990 0.050 0.000 1.427 148 C CA 0.374 59.443 59.018 0.085 0.000 1.778 148 C CB -0.667 27.140 27.740 0.111 0.000 1.842 148 C HN 0.490 nan 8.230 nan 0.000 0.531 149 E N 0.269 120.497 120.200 0.046 0.000 2.250 149 E HA 0.098 4.448 4.350 0.000 0.000 0.192 149 E C 1.082 177.696 176.600 0.023 0.000 0.986 149 E CA 0.518 56.937 56.400 0.031 0.000 0.849 149 E CB 0.186 29.903 29.700 0.029 0.000 0.797 149 E HN 0.596 nan 8.360 nan 0.000 0.482 150 L N -0.078 121.160 121.223 0.025 0.000 2.848 150 L HA 0.422 4.763 4.340 0.000 0.000 0.240 150 L C 0.148 177.030 176.870 0.021 0.000 1.232 150 L CA -0.218 54.632 54.840 0.017 0.000 1.031 150 L CB 0.803 42.867 42.059 0.009 0.000 1.338 150 L HN -0.002 nan 8.230 nan 0.000 0.509 151 A N -1.146 121.688 122.820 0.023 0.000 2.948 151 A HA 0.329 4.649 4.320 0.000 0.000 0.220 151 A C -2.221 175.367 177.584 0.006 0.000 1.392 151 A CA -0.353 51.696 52.037 0.021 0.000 1.430 151 A CB -0.219 18.803 19.000 0.037 0.000 1.161 151 A HN 0.058 nan 8.150 nan 0.000 0.840 152 P HA -0.133 nan 4.420 nan 0.000 0.214 152 P C 0.930 178.220 177.300 -0.016 0.000 1.169 152 P CA 1.773 64.872 63.100 -0.002 0.000 0.908 152 P CB -0.006 31.696 31.700 0.003 0.000 0.791 153 T N 0.055 114.603 114.554 -0.010 0.000 4.578 153 T HA 0.116 4.466 4.350 0.000 0.000 0.236 153 T C 0.557 175.245 174.700 -0.020 0.000 1.038 153 T CA 0.649 62.741 62.100 -0.014 0.000 1.067 153 T CB -0.669 68.196 68.868 -0.004 0.000 1.390 153 T HN 0.158 nan 8.240 nan 0.000 1.076 154 E N 0.036 120.203 120.200 -0.054 0.000 1.452 154 E HA 0.108 4.458 4.350 0.000 0.000 0.199 154 E C 0.448 176.914 176.600 -0.223 0.000 0.890 154 E CA -0.156 56.190 56.400 -0.091 0.000 1.031 154 E CB -0.195 29.500 29.700 -0.008 0.000 4.262 154 E HN 0.514 nan 8.360 nan 0.000 0.686 160 Q N 2.563 122.290 119.800 -0.121 0.000 2.403 160 Q HA 0.427 4.767 4.340 0.000 0.000 0.203 160 Q C 0.753 176.520 176.000 -0.389 0.000 0.932 160 Q CA 0.287 55.806 55.803 -0.473 0.000 0.945 160 Q CB 0.274 28.727 28.738 -0.474 0.000 1.045 160 Q HN 0.365 nan 8.270 nan 0.000 0.511 161 A N 1.765 124.456 122.820 -0.215 0.000 2.520 161 A HA 0.078 4.398 4.320 0.000 0.000 0.245 161 A C 0.023 177.587 177.584 -0.033 0.000 1.072 161 A CA 0.019 52.005 52.037 -0.086 0.000 0.761 161 A CB -0.167 18.837 19.000 0.007 0.000 1.004 161 A HN 0.493 nan 8.150 nan 0.000 0.499 162 E N 1.308 121.472 120.200 -0.060 0.000 2.320 162 E HA -0.204 4.147 4.350 0.000 0.000 0.234 162 E C 0.026 176.535 176.600 -0.152 0.000 1.183 162 E CA 1.308 57.642 56.400 -0.111 0.000 0.713 162 E CB -1.842 27.789 29.700 -0.114 0.000 1.226 162 E HN 0.836 nan 8.360 nan 0.000 0.382 163 N N 0.148 118.729 118.700 -0.199 0.000 2.726 163 N HA -0.245 4.495 4.740 0.000 0.000 0.253 163 N C -1.006 174.486 175.510 -0.030 0.000 1.059 163 N CA 1.076 54.015 53.050 -0.185 0.000 0.701 163 N CB -1.045 37.374 38.487 -0.114 0.000 0.899 163 N HN 0.456 nan 8.380 nan 0.000 0.548 164 Y N -2.097 118.220 120.300 0.029 0.000 3.152 164 Y HA -0.297 4.253 4.550 0.000 0.000 0.212 164 Y C 1.684 177.694 175.900 0.184 0.000 1.198 164 Y CA 1.283 59.435 58.100 0.087 0.000 1.220 164 Y CB -2.239 36.238 38.460 0.029 0.000 1.326 164 Y HN 0.571 nan 8.280 nan 0.000 0.562 165 H N -0.141 118.996 119.070 0.112 0.000 2.290 165 H HA -0.163 4.393 4.556 0.000 0.000 0.298 165 H C 2.069 177.470 175.328 0.122 0.000 1.087 165 H CA 2.075 58.155 56.048 0.055 0.000 1.291 165 H CB -0.335 29.433 29.762 0.010 0.000 1.369 165 H HN 0.519 nan 8.280 nan 0.000 0.492 166 A N 0.287 123.242 122.820 0.225 0.000 1.881 166 A HA -0.271 4.050 4.320 0.000 0.000 0.219 166 A C 2.520 180.184 177.584 0.133 0.000 1.215 166 A CA 2.040 54.159 52.037 0.136 0.000 0.648 166 A CB -1.561 17.639 19.000 0.333 0.000 0.832 166 A HN 0.529 nan 8.150 nan 0.000 0.455 167 F N 0.645 120.668 119.950 0.123 0.000 2.069 167 F HA -0.233 4.294 4.527 0.000 0.000 0.298 167 F C 2.546 178.408 175.800 0.104 0.000 1.113 167 F CA 2.274 60.335 58.000 0.102 0.000 1.214 167 F CB -0.274 38.801 39.000 0.125 0.000 0.978 167 F HN 0.154 nan 8.300 nan 0.000 0.474 168 R N 0.299 121.010 120.500 0.351 0.000 2.094 168 R HA -0.205 4.136 4.340 0.000 0.000 0.239 168 R C 2.294 178.697 176.300 0.172 0.000 1.137 168 R CA 2.075 58.364 56.100 0.315 0.000 0.943 168 R CB -1.055 29.392 30.300 0.246 0.000 0.850 168 R HN 0.376 nan 8.270 nan 0.000 0.433 169 L N 0.419 121.644 121.223 0.005 0.000 2.042 169 L HA -0.219 4.121 4.340 0.000 0.000 0.210 169 L C 2.782 179.601 176.870 -0.085 0.000 1.076 169 L CA 1.369 56.163 54.840 -0.076 0.000 0.749 169 L CB -0.653 41.249 42.059 -0.261 0.000 0.893 169 L HN 0.298 nan 8.230 nan 0.000 0.432 170 A N -0.086 122.657 122.820 -0.127 0.000 1.877 170 A HA -0.196 4.124 4.320 0.000 0.000 0.216 170 A C 2.529 179.956 177.584 -0.262 0.000 1.186 170 A CA 1.867 53.804 52.037 -0.167 0.000 0.620 170 A CB -0.761 18.091 19.000 -0.246 0.000 0.822 170 A HN 0.416 nan 8.150 nan 0.000 0.443 171 A N 0.740 123.389 122.820 -0.285 0.000 1.877 171 A HA -0.184 4.136 4.320 0.000 0.000 0.216 171 A C 1.984 179.517 177.584 -0.086 0.000 1.186 171 A CA 1.753 53.650 52.037 -0.233 0.000 0.620 171 A CB -0.722 18.153 19.000 -0.209 0.000 0.822 171 A HN 0.790 nan 8.150 nan 0.000 0.443 172 E N -0.680 119.535 120.200 0.025 0.000 2.333 172 E HA -0.153 4.197 4.350 0.000 0.000 0.198 172 E C 0.914 177.556 176.600 0.070 0.000 1.007 172 E CA 1.172 57.638 56.400 0.109 0.000 0.845 172 E CB -0.318 29.472 29.700 0.151 0.000 0.766 172 E HN 0.536 nan 8.360 nan 0.000 0.507 173 N N 0.197 118.777 118.700 -0.200 0.000 2.280 173 N HA 0.047 4.787 4.740 0.000 0.000 0.192 173 N C 0.860 175.767 175.510 -1.006 0.000 1.109 173 N CA 0.820 53.584 53.050 -0.477 0.000 0.855 173 N CB 1.241 39.330 38.487 -0.663 0.000 0.974 173 N HN 0.445 nan 8.380 nan 0.000 0.482 174 G N 1.082 109.350 108.800 -0.887 0.000 2.159 174 G HA2 -0.232 3.728 3.960 0.000 0.000 0.256 174 G HA3 -0.232 3.728 3.960 0.000 0.000 0.256 174 G C -0.246 174.395 174.900 -0.432 0.000 0.977 174 G CA -0.123 44.449 45.100 -0.880 0.000 0.652 174 G HN 0.463 nan 8.290 nan 0.000 0.531 175 H N 0.371 119.285 119.070 -0.261 0.000 3.330 175 H HA 0.280 4.836 4.556 0.000 0.000 0.260 175 H C 1.576 176.741 175.328 -0.271 0.000 1.439 175 H CA 0.216 56.142 56.048 -0.204 0.000 1.540 175 H CB 0.575 30.126 29.762 -0.352 0.000 1.698 175 H HN 0.268 nan 8.280 nan 0.000 0.516 176 L N 3.387 124.593 121.223 -0.028 0.000 2.156 176 L HA -0.100 4.240 4.340 0.000 0.000 0.208 176 L C 2.259 179.013 176.870 -0.194 0.000 1.095 176 L CA 1.559 56.281 54.840 -0.196 0.000 0.770 176 L CB -0.493 41.465 42.059 -0.169 0.000 0.914 176 L HN 0.715 nan 8.230 nan 0.000 0.439 177 H N -3.495 115.486 119.070 -0.149 0.000 2.387 177 H HA -0.052 4.504 4.556 0.000 0.000 0.299 177 H C 1.853 177.118 175.328 -0.107 0.000 1.090 177 H CA 1.315 57.294 56.048 -0.115 0.000 1.332 177 H CB -0.867 28.851 29.762 -0.073 0.000 1.386 177 H HN 0.158 nan 8.280 nan 0.000 0.516 178 V N 0.496 119.985 119.914 -0.708 0.000 2.667 178 V HA -0.135 3.985 4.120 0.000 0.000 0.252 178 V C 2.217 178.159 176.094 -0.253 0.000 1.065 178 V CA 0.873 62.885 62.300 -0.480 0.000 1.083 178 V CB -0.331 31.171 31.823 -0.535 0.000 0.692 178 V HN 0.266 nan 8.190 nan 0.000 0.468 179 L N 0.175 121.228 121.223 -0.283 0.000 2.023 179 L HA -0.072 4.268 4.340 0.000 0.000 0.205 179 L C 2.071 178.915 176.870 -0.044 0.000 1.073 179 L CA 1.927 56.646 54.840 -0.203 0.000 0.745 179 L CB -1.160 40.663 42.059 -0.393 0.000 0.900 179 L HN 0.352 nan 8.230 nan 0.000 0.435 180 N N -1.151 117.434 118.700 -0.192 0.000 2.021 180 N HA -0.270 4.470 4.740 0.000 0.000 0.198 180 N C 2.028 177.573 175.510 0.059 0.000 1.041 180 N CA 1.314 54.330 53.050 -0.056 0.000 0.862 180 N CB -0.156 38.281 38.487 -0.085 0.000 1.048 180 N HN 0.150 nan 8.380 nan 0.000 0.427 181 R N 1.069 121.584 120.500 0.025 0.000 2.094 181 R HA -0.140 4.200 4.340 0.000 0.000 0.239 181 R C 2.111 178.469 176.300 0.096 0.000 1.137 181 R CA 1.358 57.490 56.100 0.054 0.000 0.943 181 R CB -0.977 29.339 30.300 0.026 0.000 0.850 181 R HN 0.202 nan 8.270 nan 0.000 0.433 182 L N 0.329 121.623 121.223 0.117 0.000 2.051 182 L HA -0.259 4.081 4.340 0.000 0.000 0.214 182 L C 2.609 179.587 176.870 0.180 0.000 1.076 182 L CA 1.674 56.629 54.840 0.192 0.000 0.758 182 L CB -0.930 41.299 42.059 0.284 0.000 0.890 182 L HN 0.260 nan 8.230 nan 0.000 0.433 183 C N -1.262 118.158 119.300 0.201 0.000 2.456 183 C HA -0.057 4.403 4.460 0.000 0.000 0.279 183 C C 2.448 177.506 174.990 0.113 0.000 1.427 183 C CA 0.163 59.276 59.018 0.158 0.000 1.778 183 C CB -0.896 26.991 27.740 0.245 0.000 1.842 183 C HN 0.544 nan 8.230 nan 0.000 0.531 184 E N 0.666 120.933 120.200 0.112 0.000 2.170 184 E HA 0.008 4.358 4.350 0.000 0.000 0.191 184 E C 1.855 178.497 176.600 0.070 0.000 0.981 184 E CA 0.620 57.071 56.400 0.086 0.000 0.830 184 E CB -0.040 29.709 29.700 0.082 0.000 0.775 184 E HN 0.605 nan 8.360 nan 0.000 0.470 185 L N 0.009 121.280 121.223 0.080 0.000 2.362 185 L HA 0.026 4.367 4.340 0.000 0.000 0.219 185 L C 0.634 177.533 176.870 0.048 0.000 1.134 185 L CA 0.303 55.184 54.840 0.069 0.000 0.807 185 L CB 0.087 42.204 42.059 0.097 0.000 0.927 185 L HN 0.015 nan 8.230 nan 0.000 0.447 186 A N -0.945 121.903 122.820 0.046 0.000 2.392 186 A HA 0.289 4.609 4.320 0.000 0.000 0.289 186 A C -2.034 175.556 177.584 0.009 0.000 1.309 186 A CA -0.598 51.453 52.037 0.023 0.000 0.920 186 A CB -0.013 18.999 19.000 0.020 0.000 1.395 186 A HN -0.130 nan 8.150 nan 0.000 0.511 187 P HA -0.182 nan 4.420 nan 0.000 0.219 187 P C 1.403 178.685 177.300 -0.030 0.000 1.146 187 P CA 2.103 65.203 63.100 0.001 0.000 0.808 187 P CB -0.297 31.413 31.700 0.016 0.000 0.779 188 T N -3.962 110.577 114.554 -0.024 0.000 3.155 188 T HA -0.004 4.346 4.350 0.000 0.000 0.264 188 T C 1.300 175.963 174.700 -0.063 0.000 1.160 188 T CA 0.827 62.907 62.100 -0.034 0.000 1.075 188 T CB -0.415 68.444 68.868 -0.015 0.000 0.921 188 T HN -0.033 nan 8.240 nan 0.000 0.533 189 E N -0.430 119.709 120.200 -0.100 0.000 2.572 189 E HA 0.575 4.925 4.350 0.000 0.000 0.220 189 E C 1.914 178.299 176.600 -0.359 0.000 0.945 189 E CA 0.406 56.681 56.400 -0.209 0.000 1.070 189 E CB 0.058 29.672 29.700 -0.143 0.000 1.090 189 E HN 0.491 nan 8.360 nan 0.000 0.506 190 A N 0.212 122.888 122.820 -0.240 0.000 1.849 190 A HA -0.311 4.009 4.320 0.000 0.000 0.216 190 A C 2.337 179.720 177.584 -0.335 0.000 1.225 190 A CA 2.660 54.536 52.037 -0.267 0.000 0.653 190 A CB -1.491 17.434 19.000 -0.124 0.000 0.844 190 A HN 0.313 nan 8.150 nan 0.000 0.453 191 T N -0.335 114.090 114.554 -0.216 0.000 2.751 191 T HA -0.063 4.287 4.350 0.000 0.000 0.268 191 T C 0.973 175.521 174.700 -0.252 0.000 1.045 191 T CA 1.674 63.664 62.100 -0.183 0.000 1.142 191 T CB -0.969 67.832 68.868 -0.112 0.000 0.851 191 T HN 0.941 nan 8.240 nan 0.000 0.474 195 Q N 2.070 121.736 119.800 -0.222 0.000 2.331 195 Q HA 0.270 4.610 4.340 0.000 0.000 0.203 195 Q C 1.105 176.839 176.000 -0.443 0.000 0.944 195 Q CA 0.560 56.042 55.803 -0.535 0.000 0.892 195 Q CB 0.348 28.843 28.738 -0.404 0.000 0.983 195 Q HN 0.458 nan 8.270 nan 0.000 0.482 196 A N 2.234 124.944 122.820 -0.183 0.000 2.591 196 A HA -0.112 4.208 4.320 0.000 0.000 0.244 196 A C 0.326 177.906 177.584 -0.006 0.000 1.031 196 A CA 0.522 52.550 52.037 -0.015 0.000 0.767 196 A CB -0.244 18.854 19.000 0.163 0.000 0.942 196 A HN 0.447 nan 8.150 nan 0.000 0.514 197 E N 1.658 121.849 120.200 -0.016 0.000 2.320 197 E HA -0.284 4.066 4.350 0.000 0.000 0.234 197 E C 0.276 176.889 176.600 0.021 0.000 1.183 197 E CA 1.217 57.637 56.400 0.033 0.000 0.713 197 E CB -2.165 27.598 29.700 0.104 0.000 1.226 197 E HN 1.058 nan 8.360 nan 0.000 0.382 198 N N 0.834 119.440 118.700 -0.157 0.000 2.696 198 N HA -0.283 4.457 4.740 0.000 0.000 0.256 198 N C -1.091 174.292 175.510 -0.211 0.000 1.031 198 N CA 0.836 53.743 53.050 -0.239 0.000 0.730 198 N CB -1.057 37.410 38.487 -0.033 0.000 0.894 198 N HN 0.549 nan 8.380 nan 0.000 0.544 199 Y N -2.355 117.864 120.300 -0.135 0.000 2.988 199 Y HA -0.340 4.210 4.550 0.000 0.000 0.193 199 Y C 0.976 176.896 175.900 0.033 0.000 1.388 199 Y CA 0.960 58.975 58.100 -0.142 0.000 0.904 199 Y CB -2.347 35.804 38.460 -0.515 0.000 1.297 199 Y HN 0.515 nan 8.280 nan 0.000 0.432 200 Y N 0.795 121.167 120.300 0.120 0.000 2.109 200 Y HA -0.175 4.375 4.550 0.000 0.000 0.285 200 Y C 2.245 178.311 175.900 0.275 0.000 1.131 200 Y CA 1.989 60.223 58.100 0.224 0.000 1.121 200 Y CB -0.558 38.067 38.460 0.276 0.000 0.987 200 Y HN 0.479 nan 8.280 nan 0.000 0.495 201 A N 0.555 123.682 122.820 0.511 0.000 1.882 201 A HA -0.357 3.963 4.320 0.000 0.000 0.220 201 A C 2.192 179.894 177.584 0.197 0.000 1.253 201 A CA 2.340 54.600 52.037 0.372 0.000 0.664 201 A CB -1.796 17.488 19.000 0.472 0.000 0.838 201 A HN 0.643 nan 8.150 nan 0.000 0.460 202 F N 0.435 120.403 119.950 0.030 0.000 2.095 202 F HA -0.170 4.358 4.527 0.000 0.000 0.298 202 F C 2.533 178.193 175.800 -0.233 0.000 1.104 202 F CA 2.106 60.019 58.000 -0.145 0.000 1.232 202 F CB -0.319 38.559 39.000 -0.205 0.000 0.987 202 F HN 0.150 nan 8.300 nan 0.000 0.475 203 R N -1.242 119.308 120.500 0.084 0.000 2.105 203 R HA -0.229 4.111 4.340 0.000 0.000 0.239 203 R C 2.078 178.120 176.300 -0.429 0.000 1.135 203 R CA 2.169 58.161 56.100 -0.179 0.000 0.967 203 R CB -0.801 29.269 30.300 -0.382 0.000 0.861 203 R HN 0.433 nan 8.270 nan 0.000 0.442 204 W N -0.736 120.460 121.300 -0.174 0.000 2.863 204 W HA 0.168 4.828 4.660 0.000 0.000 0.258 204 W C 2.038 178.469 176.519 -0.146 0.000 1.298 204 W CA 0.149 57.376 57.345 -0.196 0.000 1.451 204 W CB 0.261 29.519 29.460 -0.337 0.000 1.107 204 W HN 0.104 nan 8.180 nan 0.000 0.641 205 A N 0.040 122.858 122.820 -0.004 0.000 2.169 205 A HA 0.258 4.578 4.320 0.000 0.000 0.212 205 A C 1.910 179.341 177.584 -0.255 0.000 1.153 205 A CA 1.321 53.319 52.037 -0.066 0.000 0.756 205 A CB -0.563 18.348 19.000 -0.149 0.000 0.813 205 A HN 0.128 nan 8.150 nan 0.000 0.471 206 A N -0.093 122.543 122.820 -0.307 0.000 2.095 206 A HA 0.398 4.718 4.320 0.000 0.000 0.212 206 A C 1.238 178.834 177.584 0.019 0.000 1.162 206 A CA 0.644 52.517 52.037 -0.273 0.000 0.753 206 A CB -0.924 17.897 19.000 -0.299 0.000 0.840 206 A HN 0.893 nan 8.150 nan 0.000 0.468 207 V N -2.579 117.342 119.914 0.012 0.000 3.237 207 V HA 0.552 4.672 4.120 0.000 0.000 0.305 207 V C 1.227 177.341 176.094 0.034 0.000 1.096 207 V CA -0.535 61.803 62.300 0.063 0.000 1.130 207 V CB -0.369 31.560 31.823 0.177 0.000 1.048 207 V HN 1.738 nan 8.190 nan 0.000 0.484 208 G N 2.635 111.462 108.800 0.045 0.000 2.594 208 G HA2 -0.288 3.672 3.960 0.000 0.000 0.297 208 G HA3 -0.288 3.672 3.960 0.000 0.000 0.297 208 G C 0.655 175.567 174.900 0.020 0.000 1.273 208 G CA 0.614 45.728 45.100 0.023 0.000 0.974 208 G HN 1.029 nan 8.290 nan 0.000 0.552 209 R N 2.059 122.565 120.500 0.011 0.000 2.293 209 R HA 0.204 4.544 4.340 0.000 0.000 0.219 209 R C 1.722 178.097 176.300 0.126 0.000 1.091 209 R CA 1.475 57.607 56.100 0.053 0.000 1.004 209 R CB -1.651 28.674 30.300 0.041 0.000 0.865 209 R HN 2.355 nan 8.270 nan 0.000 0.469 210 G N 0.848 109.655 108.800 0.013 0.000 2.801 210 G HA2 -0.277 3.683 3.960 0.000 0.000 0.686 210 G HA3 -0.277 3.683 3.960 0.000 0.000 0.686 210 G C -1.186 173.739 174.900 0.042 0.000 1.507 210 G CA -0.417 44.687 45.100 0.007 0.000 0.980 210 G HN 0.614 nan 8.290 nan 0.000 0.589 211 H N 1.318 120.438 119.070 0.083 0.000 2.702 211 H HA 0.391 4.947 4.556 0.000 0.000 0.252 211 H C 1.198 176.576 175.328 0.085 0.000 1.493 211 H CA -0.529 55.573 56.048 0.090 0.000 1.273 211 H CB 0.389 30.134 29.762 -0.028 0.000 1.537 211 H HN 0.645 nan 8.280 nan 0.000 0.547 212 H N 0.701 119.874 119.070 0.171 0.000 2.492 212 H HA -0.201 4.355 4.556 0.000 0.000 0.296 212 H C 1.946 177.341 175.328 0.112 0.000 1.095 212 H CA 1.516 57.664 56.048 0.167 0.000 1.281 212 H CB 0.183 30.064 29.762 0.200 0.000 1.374 212 H HN 0.683 nan 8.280 nan 0.000 0.545 213 N N 0.542 119.374 118.700 0.220 0.000 2.216 213 N HA -0.095 4.645 4.740 0.000 0.000 0.183 213 N C 1.729 177.304 175.510 0.108 0.000 1.017 213 N CA 1.312 54.450 53.050 0.145 0.000 0.861 213 N CB -0.773 37.767 38.487 0.087 0.000 0.986 213 N HN 0.274 nan 8.380 nan 0.000 0.428 214 V N 1.657 121.600 119.914 0.049 0.000 2.283 214 V HA -0.117 4.003 4.120 0.000 0.000 0.243 214 V C 2.623 178.721 176.094 0.007 0.000 1.039 214 V CA 0.834 63.146 62.300 0.020 0.000 1.016 214 V CB -0.416 31.370 31.823 -0.062 0.000 0.650 214 V HN 0.124 nan 8.190 nan 0.000 0.449 215 I N 1.127 121.566 120.570 -0.218 0.000 2.091 215 I HA -0.317 3.853 4.170 0.000 0.000 0.239 215 I C 2.540 178.555 176.117 -0.170 0.000 1.061 215 I CA 2.084 63.096 61.300 -0.479 0.000 1.317 215 I CB -1.630 35.833 38.000 -0.894 0.000 1.031 215 I HN 0.498 nan 8.210 nan 0.000 0.401 216 N N 0.763 119.477 118.700 0.023 0.000 2.094 216 N HA -0.274 4.466 4.740 0.000 0.000 0.191 216 N C 2.124 177.786 175.510 0.254 0.000 1.023 216 N CA 1.666 54.841 53.050 0.207 0.000 0.857 216 N CB -0.258 38.437 38.487 0.347 0.000 1.013 216 N HN 0.295 nan 8.380 nan 0.000 0.426 217 F N 1.737 121.742 119.950 0.092 0.000 2.084 217 F HA -0.039 4.488 4.527 0.000 0.000 0.296 217 F C 2.340 178.190 175.800 0.084 0.000 1.111 217 F CA 1.028 59.093 58.000 0.109 0.000 1.224 217 F CB -0.673 38.376 39.000 0.081 0.000 0.991 217 F HN -0.031 nan 8.300 nan 0.000 0.471 218 L N 0.247 121.486 121.223 0.028 0.000 2.081 218 L HA -0.263 4.077 4.340 0.000 0.000 0.212 218 L C 2.313 179.101 176.870 -0.136 0.000 1.080 218 L CA 1.165 55.975 54.840 -0.050 0.000 0.754 218 L CB -0.803 41.352 42.059 0.161 0.000 0.893 218 L HN 0.260 nan 8.230 nan 0.000 0.433 219 L N -0.567 120.534 121.223 -0.202 0.000 2.622 219 L HA -0.134 4.206 4.340 0.000 0.000 0.233 219 L C 1.224 177.942 176.870 -0.254 0.000 1.156 219 L CA 0.331 54.915 54.840 -0.427 0.000 0.866 219 L CB -0.469 40.888 42.059 -1.169 0.000 0.980 219 L HN 0.251 nan 8.230 nan 0.000 0.448 220 D N -0.764 119.566 120.400 -0.117 0.000 2.349 220 D HA -0.009 4.631 4.640 0.000 0.000 0.224 220 D C 0.367 176.630 176.300 -0.061 0.000 1.029 220 D CA 0.309 54.311 54.000 0.003 0.000 0.879 220 D CB 0.195 40.985 40.800 -0.017 0.000 0.906 220 D HN 0.221 nan 8.370 nan 0.000 0.528 221 C N 1.476 120.702 119.300 -0.123 0.000 2.251 221 C HA 0.308 4.768 4.460 0.000 0.000 0.323 221 C C -1.153 173.777 174.990 -0.099 0.000 1.241 221 C CA -2.171 56.784 59.018 -0.105 0.000 1.601 221 C CB 0.785 28.447 27.740 -0.129 0.000 2.251 221 C HN 0.037 nan 8.230 nan 0.000 0.488 222 P HA -0.162 nan 4.420 nan 0.000 0.217 222 P C 0.767 177.912 177.300 -0.259 0.000 1.158 222 P CA 1.665 64.756 63.100 -0.015 0.000 0.887 222 P CB -0.274 31.512 31.700 0.143 0.000 0.792 226 A N 0.165 122.676 122.820 -0.514 0.000 1.865 226 A HA -0.217 4.103 4.320 0.000 0.000 0.217 226 A C 2.088 179.465 177.584 -0.345 0.000 1.191 226 A CA 2.322 53.975 52.037 -0.641 0.000 0.623 226 A CB -1.214 17.124 19.000 -1.102 0.000 0.826 226 A HN 0.720 nan 8.150 nan 0.000 0.444 227 Y N 0.484 120.482 120.300 -0.502 0.000 2.163 227 Y HA -0.028 4.522 4.550 0.000 0.000 0.288 227 Y C 2.607 178.340 175.900 -0.278 0.000 1.136 227 Y CA 1.412 59.254 58.100 -0.430 0.000 1.147 227 Y CB -0.548 37.438 38.460 -0.791 0.000 0.987 227 Y HN 0.299 nan 8.280 nan 0.000 0.509 228 A N 0.916 123.481 122.820 -0.426 0.000 1.877 228 A HA -0.234 4.086 4.320 0.000 0.000 0.216 228 A C 1.989 179.504 177.584 -0.115 0.000 1.186 228 A CA 1.943 53.711 52.037 -0.448 0.000 0.620 228 A CB -0.955 17.509 19.000 -0.892 0.000 0.822 228 A HN 0.695 nan 8.150 nan 0.000 0.443 229 E N 0.133 120.241 120.200 -0.153 0.000 2.265 229 E HA -0.147 4.204 4.350 0.000 0.000 0.196 229 E C 1.581 178.132 176.600 -0.083 0.000 0.996 229 E CA 1.442 57.805 56.400 -0.062 0.000 0.832 229 E CB -0.589 29.080 29.700 -0.052 0.000 0.756 229 E HN 0.624 nan 8.360 nan 0.000 0.491 230 I N 0.195 120.650 120.570 -0.191 0.000 3.059 230 I HA -0.068 4.102 4.170 0.000 0.000 0.270 230 I C 0.439 176.350 176.117 -0.343 0.000 1.238 230 I CA 0.311 61.448 61.300 -0.272 0.000 1.478 230 I CB 0.070 37.847 38.000 -0.371 0.000 1.097 230 I HN 0.124 nan 8.210 nan 0.000 0.455 231 H N 2.020 120.980 119.070 -0.183 0.000 2.680 231 H HA 0.140 4.696 4.556 0.000 0.000 0.224 231 H C 0.828 176.079 175.328 -0.128 0.000 1.866 231 H CA 0.025 55.961 56.048 -0.187 0.000 1.302 231 H CB 0.126 29.726 29.762 -0.269 0.000 1.709 231 H HN 0.476 nan 8.280 nan 0.000 0.537 232 E N 0.704 120.902 120.200 -0.004 0.000 2.130 232 E HA -0.216 4.134 4.350 0.000 0.000 0.196 232 E C 1.509 178.123 176.600 0.024 0.000 0.998 232 E CA 1.081 57.494 56.400 0.022 0.000 0.806 232 E CB 0.048 29.758 29.700 0.017 0.000 0.738 232 E HN 0.475 nan 8.360 nan 0.000 0.459 233 F N 1.676 121.556 119.950 -0.116 0.000 2.084 233 F HA -0.165 4.362 4.527 0.000 0.000 0.296 233 F C 2.097 177.773 175.800 -0.207 0.000 1.111 233 F CA 1.432 59.355 58.000 -0.128 0.000 1.224 233 F CB 0.211 39.144 39.000 -0.111 0.000 0.991 233 F HN -0.147 nan 8.300 nan 0.000 0.471 234 E N -0.873 119.104 120.200 -0.372 0.000 2.072 234 E HA -0.088 4.262 4.350 0.000 0.000 0.191 234 E C -0.550 175.614 176.600 -0.728 0.000 0.985 234 E CA 1.314 57.245 56.400 -0.782 0.000 0.801 234 E CB -0.172 28.720 29.700 -1.347 0.000 0.750 234 E HN 0.427 nan 8.360 nan 0.000 0.452 235 Y N -2.660 117.686 120.300 0.076 0.000 2.662 235 Y HA 0.699 5.249 4.550 0.000 0.000 0.335 235 Y C 1.224 177.171 175.900 0.078 0.000 1.066 235 Y CA -0.712 57.486 58.100 0.162 0.000 1.116 235 Y CB 1.385 40.010 38.460 0.274 0.000 1.308 235 Y HN -0.000 nan 8.280 nan 0.000 0.502 236 G N -0.084 108.865 108.800 0.248 0.000 2.698 236 G HA2 -0.227 3.733 3.960 0.000 0.000 0.200 236 G HA3 -0.227 3.733 3.960 0.000 0.000 0.200 236 G C 1.001 175.940 174.900 0.065 0.000 2.083 236 G CA 0.095 45.273 45.100 0.130 0.000 1.629 236 G HN 0.434 nan 8.290 nan 0.000 0.565 237 E N 0.946 121.147 120.200 0.001 0.000 2.118 237 E HA -0.095 4.255 4.350 0.000 0.000 0.195 237 E C 2.180 178.742 176.600 -0.063 0.000 0.992 237 E CA 1.554 57.937 56.400 -0.028 0.000 0.804 237 E CB -0.062 29.602 29.700 -0.060 0.000 0.741 237 E HN 0.607 nan 8.360 nan 0.000 0.458 238 K N -1.064 119.252 120.400 -0.141 0.000 2.128 238 K HA -0.047 4.273 4.320 0.000 0.000 0.202 238 K C 1.301 177.649 176.600 -0.420 0.000 1.050 238 K CA 0.744 56.812 56.287 -0.363 0.000 0.966 238 K CB 0.261 32.381 32.500 -0.634 0.000 0.759 238 K HN 0.023 nan 8.250 nan 0.000 0.454 239 Y N -1.102 119.237 120.300 0.064 0.000 3.059 239 Y HA 0.055 4.605 4.550 0.000 0.000 0.212 239 Y C 2.024 177.997 175.900 0.123 0.000 0.947 239 Y CA -0.143 57.992 58.100 0.058 0.000 1.571 239 Y CB -0.473 37.977 38.460 -0.015 0.000 1.432 239 Y HN -0.317 nan 8.280 nan 0.000 0.450 240 V N 1.645 121.747 119.914 0.313 0.000 2.222 240 V HA -0.399 3.721 4.120 0.000 0.000 0.252 240 V C 1.925 178.162 176.094 0.239 0.000 1.060 240 V CA 2.472 64.903 62.300 0.219 0.000 1.027 240 V CB -0.937 30.988 31.823 0.169 0.000 0.644 240 V HN 0.451 nan 8.190 nan 0.000 0.448 241 N N 0.264 119.069 118.700 0.174 0.000 2.037 241 N HA -0.154 4.586 4.740 0.000 0.000 0.196 241 N C -0.194 175.413 175.510 0.163 0.000 1.034 241 N CA 2.270 55.405 53.050 0.141 0.000 0.861 241 N CB -1.998 36.542 38.487 0.089 0.000 1.039 241 N HN 0.409 nan 8.380 nan 0.000 0.427 242 P HA -0.075 nan 4.420 nan 0.000 0.218 242 P C 1.413 178.850 177.300 0.229 0.000 1.149 242 P CA 0.686 63.888 63.100 0.170 0.000 0.817 242 P CB -0.095 31.703 31.700 0.162 0.000 0.785 243 F N 0.015 120.043 119.950 0.130 0.000 2.146 243 F HA -0.146 4.381 4.527 0.000 0.000 0.298 243 F C 1.868 177.746 175.800 0.129 0.000 1.096 243 F CA 1.317 59.397 58.000 0.134 0.000 1.275 243 F CB -0.397 38.652 39.000 0.082 0.000 1.008 243 F HN -0.258 nan 8.300 nan 0.000 0.480 244 I N 0.766 121.502 120.570 0.276 0.000 2.252 244 I HA -0.197 3.973 4.170 0.000 0.000 0.245 244 I C 2.743 178.921 176.117 0.101 0.000 1.102 244 I CA 1.414 62.813 61.300 0.165 0.000 1.385 244 I CB -2.172 35.932 38.000 0.172 0.000 1.064 244 I HN 0.232 nan 8.210 nan 0.000 0.414 245 A N 0.487 123.367 122.820 0.101 0.000 1.972 245 A HA -0.202 4.119 4.320 0.000 0.000 0.219 245 A C 2.511 180.125 177.584 0.049 0.000 1.169 245 A CA 1.401 53.480 52.037 0.069 0.000 0.635 245 A CB -0.615 18.424 19.000 0.064 0.000 0.810 245 A HN 0.314 nan 8.150 nan 0.000 0.446 246 R N -2.001 118.530 120.500 0.051 0.000 2.148 246 R HA -0.078 4.262 4.340 0.000 0.000 0.223 246 R C 1.667 177.938 176.300 -0.048 0.000 1.088 246 R CA 1.203 57.311 56.100 0.014 0.000 0.985 246 R CB -0.152 30.172 30.300 0.041 0.000 0.880 246 R HN 0.663 nan 8.270 nan 0.000 0.451 247 H N -1.667 117.291 119.070 -0.186 0.000 2.520 247 H HA 0.092 4.648 4.556 0.000 0.000 0.279 247 H C 1.726 177.036 175.328 -0.029 0.000 0.990 247 H CA 0.823 56.772 56.048 -0.166 0.000 1.288 247 H CB 0.481 30.065 29.762 -0.298 0.000 1.446 247 H HN -0.081 nan 8.280 nan 0.000 0.538 248 V N 0.967 120.949 119.914 0.114 0.000 2.515 248 V HA -0.207 3.913 4.120 0.000 0.000 0.250 248 V C 2.306 178.453 176.094 0.089 0.000 1.058 248 V CA 1.770 64.161 62.300 0.151 0.000 1.064 248 V CB -0.294 31.608 31.823 0.132 0.000 0.675 248 V HN 0.573 nan 8.190 nan 0.000 0.461 249 N N 0.370 119.077 118.700 0.013 0.000 2.300 249 N HA -0.128 4.612 4.740 0.000 0.000 0.179 249 N C 2.073 177.563 175.510 -0.033 0.000 1.016 249 N CA 0.930 53.957 53.050 -0.039 0.000 0.876 249 N CB -0.034 38.431 38.487 -0.036 0.000 0.979 249 N HN 0.393 nan 8.380 nan 0.000 0.432 250 R N 0.506 120.981 120.500 -0.042 0.000 2.092 250 R HA 0.039 4.379 4.340 0.000 0.000 0.231 250 R C 2.235 178.548 176.300 0.021 0.000 1.119 250 R CA 0.588 56.654 56.100 -0.058 0.000 0.970 250 R CB -0.017 30.174 30.300 -0.182 0.000 0.864 250 R HN 0.238 nan 8.270 nan 0.000 0.440 251 L N 0.399 121.679 121.223 0.096 0.000 2.141 251 L HA -0.123 4.218 4.340 0.000 0.000 0.209 251 L C 1.997 179.062 176.870 0.326 0.000 1.094 251 L CA 1.288 56.265 54.840 0.228 0.000 0.763 251 L CB -0.255 42.002 42.059 0.331 0.000 0.908 251 L HN 0.101 nan 8.230 nan 0.000 0.437 252 K N -0.016 120.449 120.400 0.109 0.000 2.504 252 K HA -0.013 4.307 4.320 0.000 0.000 0.195 252 K C 0.319 176.957 176.600 0.062 0.000 1.036 252 K CA 0.501 56.721 56.287 -0.112 0.000 0.984 252 K CB 0.107 32.340 32.500 -0.445 0.000 0.788 252 K HN 0.447 nan 8.250 nan 0.000 0.488 256 D N 1.447 121.904 120.400 0.095 0.000 2.219 256 D HA 0.128 4.768 4.640 0.000 0.000 0.205 256 D C 1.035 177.345 176.300 0.016 0.000 0.970 256 D CA 1.268 55.242 54.000 -0.043 0.000 0.851 256 D CB -0.181 40.634 40.800 0.025 0.000 0.943 256 D HN 0.466 nan 8.370 nan 0.000 0.488 257 A N -0.882 121.993 122.820 0.093 0.000 3.197 257 A HA 0.332 4.652 4.320 0.000 0.000 0.263 257 A C 0.353 178.047 177.584 0.184 0.000 1.524 257 A CA -0.290 51.805 52.037 0.097 0.000 1.176 257 A CB -0.703 18.351 19.000 0.091 0.000 1.096 257 A HN 0.190 nan 8.150 nan 0.000 0.655 258 F N -1.246 118.689 119.950 -0.025 0.000 2.370 258 F HA 0.213 4.740 4.527 0.000 0.000 0.356 258 F C 0.633 176.398 175.800 -0.057 0.000 0.820 258 F CA 0.207 58.197 58.000 -0.018 0.000 1.018 258 F CB 0.561 39.574 39.000 0.021 0.000 1.050 258 F HN 0.013 nan 8.300 nan 0.000 0.646 259 K N 2.002 122.406 120.400 0.007 0.000 2.790 259 K HA 0.226 4.546 4.320 0.000 0.000 0.229 259 K C 0.784 177.322 176.600 -0.103 0.000 1.040 259 K CA 0.305 56.538 56.287 -0.090 0.000 1.211 259 K CB 0.326 32.747 32.500 -0.132 0.000 1.002 259 K HN 0.295 nan 8.250 nan 0.000 0.479 260 L N -1.133 120.021 121.223 -0.115 0.000 2.598 260 L HA 0.119 4.459 4.340 0.000 0.000 0.205 260 L C 1.257 178.056 176.870 -0.118 0.000 1.054 260 L CA 0.967 55.755 54.840 -0.087 0.000 0.934 260 L CB -0.137 41.895 42.059 -0.045 0.000 1.704 260 L HN -0.076 nan 8.230 nan 0.000 0.491 261 S N 0.473 116.078 115.700 -0.157 0.000 2.470 261 S HA 0.182 4.652 4.470 0.000 0.000 0.222 261 S C 0.766 175.198 174.600 -0.280 0.000 1.024 261 S CA 0.183 58.279 58.200 -0.174 0.000 0.931 261 S CB 0.216 63.342 63.200 -0.124 0.000 0.791 261 S HN 0.379 nan 8.310 nan 0.000 0.513 262 N N 1.632 120.041 118.700 -0.485 0.000 2.644 262 N HA 0.265 5.005 4.740 0.000 0.000 0.313 262 N C -3.134 172.107 175.510 -0.448 0.000 1.863 262 N CA -1.078 51.618 53.050 -0.590 0.000 0.918 262 N CB 0.837 38.613 38.487 -1.185 0.000 1.320 262 N HN 0.139 nan 8.380 nan 0.000 0.490 263 P HA -0.091 nan 4.420 nan 0.000 0.257 263 P C 0.145 177.364 177.300 -0.135 0.000 1.153 263 P CA 0.842 63.843 63.100 -0.165 0.000 0.762 263 P CB 0.217 31.848 31.700 -0.116 0.000 0.743 264 D N 2.357 122.693 120.400 -0.107 0.000 2.956 264 D HA -0.147 4.493 4.640 0.000 0.000 0.240 264 D C 0.787 177.036 176.300 -0.083 0.000 1.141 264 D CA 1.529 55.477 54.000 -0.087 0.000 0.820 264 D CB -1.044 39.716 40.800 -0.066 0.000 0.988 264 D HN 0.498 nan 8.370 nan 0.000 0.417 265 G N -0.713 108.052 108.800 -0.057 0.000 2.506 265 G HA2 0.495 4.455 3.960 0.000 0.000 0.188 265 G HA3 0.495 4.455 3.960 0.000 0.000 0.188 265 G C -0.127 174.783 174.900 0.017 0.000 1.780 265 G CA 0.533 45.644 45.100 0.017 0.000 0.727 265 G HN 0.530 nan 8.290 nan 0.000 0.784 266 V N 0.602 120.662 119.914 0.244 0.000 3.102 266 V HA 0.748 4.869 4.120 0.000 0.000 0.312 266 V C -1.693 174.349 176.094 -0.087 0.000 1.135 266 V CA -1.144 61.152 62.300 -0.006 0.000 1.022 266 V CB 2.106 33.967 31.823 0.064 0.000 1.056 266 V HN 0.510 nan 8.190 nan 0.000 0.436 267 F N 2.601 122.524 119.950 -0.046 0.000 2.660 267 F HA 0.661 5.188 4.527 0.000 0.000 0.352 267 F C -0.537 175.175 175.800 -0.147 0.000 1.257 267 F CA -0.953 57.003 58.000 -0.073 0.000 1.200 267 F CB 0.675 39.721 39.000 0.076 0.000 1.473 267 F HN 0.506 nan 8.300 nan 0.000 0.561 268 D N 1.358 121.739 120.400 -0.031 0.000 2.493 268 D HA 0.507 5.147 4.640 0.000 0.000 0.239 268 D C -1.230 175.021 176.300 -0.083 0.000 1.049 268 D CA -0.721 53.247 54.000 -0.053 0.000 1.008 268 D CB 2.279 43.056 40.800 -0.039 0.000 1.398 268 D HN 0.193 nan 8.370 nan 0.000 0.513 269 L N 1.696 122.886 121.223 -0.055 0.000 2.333 269 L HA 0.230 4.570 4.340 0.000 0.000 0.280 269 L C 1.481 178.337 176.870 -0.022 0.000 1.004 269 L CA -0.789 54.030 54.840 -0.035 0.000 0.820 269 L CB 1.644 43.687 42.059 -0.027 0.000 1.247 269 L HN 0.441 nan 8.230 nan 0.000 0.416 270 V N 2.002 121.909 119.914 -0.012 0.000 2.214 270 V HA -0.198 3.922 4.120 0.000 0.000 0.247 270 V C 1.328 177.425 176.094 0.004 0.000 1.051 270 V CA 2.137 64.437 62.300 -0.001 0.000 1.003 270 V CB -0.780 31.049 31.823 0.011 0.000 0.635 270 V HN 0.919 nan 8.190 nan 0.000 0.447 271 T N -1.045 113.515 114.554 0.010 0.000 2.909 271 T HA 0.280 4.630 4.350 0.000 0.000 0.286 271 T C 1.035 175.741 174.700 0.009 0.000 1.002 271 T CA -0.604 61.503 62.100 0.012 0.000 1.074 271 T CB 1.532 70.412 68.868 0.019 0.000 0.984 271 T HN 0.400 nan 8.240 nan 0.000 0.495 272 K N 1.195 121.598 120.400 0.004 0.000 2.189 272 K HA -0.193 4.127 4.320 0.000 0.000 0.207 272 K C 2.069 178.677 176.600 0.013 0.000 1.046 272 K CA 1.903 58.189 56.287 -0.001 0.000 0.928 272 K CB -1.387 31.110 32.500 -0.005 0.000 0.720 272 K HN 0.531 nan 8.250 nan 0.000 0.458 273 S N 1.246 116.961 115.700 0.024 0.000 2.368 273 S HA -0.112 4.358 4.470 0.000 0.000 0.224 273 S C 1.741 176.377 174.600 0.059 0.000 1.029 273 S CA 1.183 59.408 58.200 0.040 0.000 0.988 273 S CB -0.068 63.153 63.200 0.036 0.000 0.838 273 S HN 0.538 nan 8.310 nan 0.000 0.462 274 E N -0.135 120.097 120.200 0.053 0.000 2.204 274 E HA -0.094 4.256 4.350 0.000 0.000 0.194 274 E C 2.255 178.889 176.600 0.057 0.000 0.989 274 E CA 1.107 57.547 56.400 0.066 0.000 0.824 274 E CB -0.251 29.480 29.700 0.052 0.000 0.756 274 E HN 0.539 nan 8.360 nan 0.000 0.477 275 C N 0.839 120.158 119.300 0.032 0.000 2.466 275 C HA -0.047 4.413 4.460 0.000 0.000 0.278 275 C C 2.533 177.546 174.990 0.039 0.000 1.288 275 C CA 0.329 59.355 59.018 0.012 0.000 1.722 275 C CB -0.825 26.904 27.740 -0.019 0.000 2.017 275 C HN 0.410 nan 8.230 nan 0.000 0.488 276 L N 0.484 121.742 121.223 0.058 0.000 2.083 276 L HA -0.221 4.119 4.340 0.000 0.000 0.209 276 L C 2.733 179.747 176.870 0.241 0.000 1.083 276 L CA 1.506 56.412 54.840 0.111 0.000 0.752 276 L CB -1.028 41.119 42.059 0.146 0.000 0.899 276 L HN 0.489 nan 8.230 nan 0.000 0.433 277 Q N 0.477 120.402 119.800 0.207 0.000 2.096 277 Q HA -0.183 4.157 4.340 0.000 0.000 0.204 277 Q C 2.215 178.330 176.000 0.192 0.000 0.982 277 Q CA 1.805 57.745 55.803 0.228 0.000 0.850 277 Q CB -0.225 28.615 28.738 0.170 0.000 0.901 277 Q HN 0.542 nan 8.270 nan 0.000 0.422 278 G N 0.138 109.013 108.800 0.125 0.000 2.422 278 G HA2 -0.288 3.672 3.960 0.000 0.000 0.218 278 G HA3 -0.288 3.672 3.960 0.000 0.000 0.218 278 G C 1.115 176.050 174.900 0.057 0.000 1.146 278 G CA 0.648 45.790 45.100 0.069 0.000 0.769 278 G HN 0.433 nan 8.290 nan 0.000 0.547 279 F N 1.086 120.972 119.950 -0.106 0.000 2.026 279 F HA 0.083 4.611 4.527 0.000 0.000 0.296 279 F C 1.457 177.128 175.800 -0.216 0.000 1.133 279 F CA -0.118 57.746 58.000 -0.227 0.000 1.188 279 F CB -0.637 38.125 39.000 -0.396 0.000 0.968 279 F HN 0.121 nan 8.300 nan 0.000 0.476 283 R N 0.449 120.781 120.500 -0.279 0.000 2.081 283 R HA -0.172 4.168 4.340 0.000 0.000 0.235 283 R C 1.807 178.031 176.300 -0.127 0.000 1.131 283 R CA 2.249 58.187 56.100 -0.270 0.000 0.960 283 R CB -0.241 29.851 30.300 -0.348 0.000 0.856 283 R HN 0.623 nan 8.270 nan 0.000 0.436 284 N N 0.201 118.858 118.700 -0.071 0.000 2.084 284 N HA -0.137 4.603 4.740 0.000 0.000 0.190 284 N C 1.817 177.313 175.510 -0.023 0.000 1.030 284 N CA 1.326 54.358 53.050 -0.029 0.000 0.849 284 N CB -0.144 38.350 38.487 0.011 0.000 1.012 284 N HN 0.182 nan 8.380 nan 0.000 0.423 285 L N 0.186 121.397 121.223 -0.020 0.000 2.043 285 L HA -0.181 4.159 4.340 0.000 0.000 0.212 285 L C 2.112 178.967 176.870 -0.025 0.000 1.075 285 L CA 1.071 55.905 54.840 -0.010 0.000 0.752 285 L CB -0.445 41.612 42.059 -0.004 0.000 0.891 285 L HN 0.313 nan 8.230 nan 0.000 0.432 286 I N -0.797 119.744 120.570 -0.049 0.000 2.286 286 I HA -0.234 3.936 4.170 0.000 0.000 0.245 286 I C 2.717 178.807 176.117 -0.045 0.000 1.104 286 I CA 0.727 61.996 61.300 -0.050 0.000 1.397 286 I CB -0.299 37.657 38.000 -0.072 0.000 1.072 286 I HN 0.183 nan 8.210 nan 0.000 0.417 287 R N 1.675 122.144 120.500 -0.052 0.000 2.139 287 R HA -0.156 4.184 4.340 0.000 0.000 0.243 287 R C 2.215 178.496 176.300 -0.031 0.000 1.145 287 R CA 1.583 57.655 56.100 -0.047 0.000 0.976 287 R CB -0.300 29.968 30.300 -0.054 0.000 0.866 287 R HN 0.258 nan 8.270 nan 0.000 0.449 288 R N -0.142 120.346 120.500 -0.021 0.000 2.193 288 R HA -0.002 4.339 4.340 0.000 0.000 0.213 288 R C 0.126 176.420 176.300 -0.010 0.000 1.055 288 R CA 0.634 56.727 56.100 -0.010 0.000 0.995 288 R CB -0.476 29.824 30.300 0.001 0.000 0.893 288 R HN 0.301 nan 8.270 nan 0.000 0.459 289 N N 1.564 120.255 118.700 -0.014 0.000 2.556 289 N HA -0.193 4.547 4.740 0.000 0.000 0.288 289 N C -1.791 173.715 175.510 -0.007 0.000 1.226 289 N CA 0.771 53.813 53.050 -0.013 0.000 0.719 289 N CB -0.434 38.045 38.487 -0.015 0.000 0.923 289 N HN 0.241 nan 8.380 nan 0.000 0.544 290 D N 0.773 121.171 120.400 -0.004 0.000 2.753 290 D HA 0.186 4.827 4.640 0.000 0.000 0.224 290 D C 0.510 176.811 176.300 0.001 0.000 1.213 290 D CA -0.442 53.558 54.000 -0.000 0.000 0.833 290 D CB 1.218 42.020 40.800 0.003 0.000 1.607 290 D HN 0.259 nan 8.370 nan 0.000 0.463 291 E N 1.044 121.245 120.200 0.002 0.000 2.031 291 E HA -0.093 4.257 4.350 0.000 0.000 0.193 291 E C 2.025 178.628 176.600 0.006 0.000 0.994 291 E CA 1.426 57.828 56.400 0.003 0.000 0.800 291 E CB -0.327 29.375 29.700 0.003 0.000 0.752 291 E HN 0.485 nan 8.360 nan 0.000 0.447 292 V N -0.651 119.266 119.914 0.006 0.000 2.982 292 V HA -0.163 3.957 4.120 0.000 0.000 0.265 292 V C 1.856 177.956 176.094 0.011 0.000 1.122 292 V CA 1.260 63.565 62.300 0.008 0.000 1.143 292 V CB -0.575 31.253 31.823 0.008 0.000 0.726 292 V HN 0.012 nan 8.190 nan 0.000 0.507 293 L N -0.711 120.519 121.223 0.012 0.000 2.607 293 L HA 0.307 4.647 4.340 0.000 0.000 0.228 293 L C 2.083 178.963 176.870 0.017 0.000 1.123 293 L CA 0.604 55.454 54.840 0.016 0.000 0.890 293 L CB -0.171 41.897 42.059 0.014 0.000 1.103 293 L HN 0.215 nan 8.230 nan 0.000 0.468 294 L N 0.039 121.270 121.223 0.013 0.000 2.079 294 L HA -0.243 4.097 4.340 0.000 0.000 0.210 294 L C 1.613 178.498 176.870 0.025 0.000 1.081 294 L CA 1.909 56.757 54.840 0.013 0.000 0.752 294 L CB -0.697 41.368 42.059 0.010 0.000 0.896 294 L HN 0.372 nan 8.230 nan 0.000 0.433 295 D N -0.668 119.749 120.400 0.029 0.000 2.144 295 D HA -0.174 4.466 4.640 0.000 0.000 0.200 295 D C 1.681 178.029 176.300 0.079 0.000 0.978 295 D CA 0.996 55.021 54.000 0.042 0.000 0.833 295 D CB -0.048 40.766 40.800 0.022 0.000 0.961 295 D HN 0.296 nan 8.370 nan 0.000 0.470 296 D N 0.007 120.452 120.400 0.075 0.000 2.234 296 D HA -0.004 4.636 4.640 0.000 0.000 0.205 296 D C 2.138 178.506 176.300 0.112 0.000 0.962 296 D CA 0.340 54.416 54.000 0.127 0.000 0.855 296 D CB 0.064 40.919 40.800 0.091 0.000 0.951 296 D HN 0.288 nan 8.370 nan 0.000 0.500 297 I N 1.058 121.659 120.570 0.052 0.000 2.163 297 I HA -0.218 3.952 4.170 0.000 0.000 0.240 297 I C 2.534 178.649 176.117 -0.003 0.000 1.081 297 I CA 0.899 62.204 61.300 0.009 0.000 1.353 297 I CB -0.142 37.854 38.000 -0.007 0.000 1.054 297 I HN -0.124 nan 8.210 nan 0.000 0.407 298 R N 0.317 120.829 120.500 0.020 0.000 2.096 298 R HA -0.240 4.100 4.340 0.000 0.000 0.240 298 R C 2.382 178.677 176.300 -0.008 0.000 1.139 298 R CA 1.903 58.008 56.100 0.008 0.000 0.952 298 R CB -0.884 29.439 30.300 0.038 0.000 0.854 298 R HN 0.283 nan 8.270 nan 0.000 0.436 299 F N 1.729 121.631 119.950 -0.080 0.000 2.216 299 F HA -0.100 4.427 4.527 0.000 0.000 0.300 299 F C 1.863 177.573 175.800 -0.151 0.000 1.085 299 F CA 1.226 59.154 58.000 -0.120 0.000 1.326 299 F CB -0.138 38.805 39.000 -0.095 0.000 1.027 299 F HN -0.098 nan 8.300 nan 0.000 0.497 300 L N -0.571 120.447 121.223 -0.342 0.000 2.131 300 L HA -0.135 4.205 4.340 0.000 0.000 0.206 300 L C 2.275 178.941 176.870 -0.339 0.000 1.087 300 L CA 0.736 55.343 54.840 -0.389 0.000 0.767 300 L CB -0.574 41.387 42.059 -0.164 0.000 0.917 300 L HN 0.138 nan 8.230 nan 0.000 0.441 301 L N -0.355 120.720 121.223 -0.245 0.000 2.376 301 L HA -0.094 4.246 4.340 0.000 0.000 0.219 301 L C 2.539 179.229 176.870 -0.300 0.000 1.133 301 L CA 0.834 55.548 54.840 -0.210 0.000 0.816 301 L CB -0.396 41.584 42.059 -0.130 0.000 0.933 301 L HN 0.334 nan 8.230 nan 0.000 0.449 302 S N -0.614 114.836 115.700 -0.416 0.000 2.603 302 S HA 0.057 4.527 4.470 0.000 0.000 0.229 302 S C 0.808 174.863 174.600 -0.909 0.000 0.972 302 S CA 0.001 57.841 58.200 -0.601 0.000 0.935 302 S CB -0.296 62.588 63.200 -0.526 0.000 0.769 302 S HN 0.115 nan 8.310 nan 0.000 0.536 303 I N 2.236 122.429 120.570 -0.628 0.000 2.336 303 I HA 0.377 4.547 4.170 0.000 0.000 0.292 303 I C -2.167 173.762 176.117 -0.314 0.000 0.991 303 I CA -2.856 58.142 61.300 -0.505 0.000 1.227 303 I CB 0.904 38.677 38.000 -0.379 0.000 1.366 303 I HN -0.091 nan 8.210 nan 0.000 0.466 304 P HA -0.041 nan 4.420 nan 0.000 0.231 304 P C 1.345 178.598 177.300 -0.078 0.000 1.158 304 P CA 0.685 63.728 63.100 -0.096 0.000 0.763 304 P CB 0.404 32.113 31.700 0.015 0.000 0.805 305 G N -1.908 106.835 108.800 -0.094 0.000 3.088 305 G HA2 0.077 4.037 3.960 0.000 0.000 0.217 305 G HA3 0.077 4.037 3.960 0.000 0.000 0.217 305 G C 1.076 175.928 174.900 -0.080 0.000 1.159 305 G CA 0.137 45.194 45.100 -0.072 0.000 0.760 305 G HN 0.249 nan 8.290 nan 0.000 0.550 306 I N -1.223 119.284 120.570 -0.104 0.000 4.228 306 I HA 0.190 4.360 4.170 0.000 0.000 0.298 306 I C 2.142 178.214 176.117 -0.076 0.000 1.206 306 I CA 0.061 61.313 61.300 -0.080 0.000 1.322 306 I CB 0.357 38.292 38.000 -0.107 0.000 1.411 306 I HN -0.013 nan 8.210 nan 0.000 0.454 307 K N 2.253 122.583 120.400 -0.116 0.000 2.097 307 K HA -0.036 4.284 4.320 0.000 0.000 0.206 307 K C 1.571 178.127 176.600 -0.072 0.000 1.049 307 K CA 1.517 57.744 56.287 -0.099 0.000 0.933 307 K CB 0.017 32.435 32.500 -0.135 0.000 0.717 307 K HN 0.286 nan 8.250 nan 0.000 0.442 308 A N 0.337 123.112 122.820 -0.076 0.000 2.412 308 A HA 0.175 4.495 4.320 0.000 0.000 0.253 308 A C 0.715 178.242 177.584 -0.095 0.000 1.334 308 A CA 0.171 52.166 52.037 -0.070 0.000 0.929 308 A CB 0.011 18.977 19.000 -0.058 0.000 0.983 308 A HN 0.322 nan 8.150 nan 0.000 0.508 309 L N -2.767 118.393 121.223 -0.106 0.000 3.635 309 L HA 0.373 4.713 4.340 0.000 0.000 0.338 309 L C 1.761 178.544 176.870 -0.146 0.000 1.275 309 L CA 0.928 55.650 54.840 -0.197 0.000 1.092 309 L CB 0.104 42.024 42.059 -0.232 0.000 1.465 309 L HN 0.242 nan 8.230 nan 0.000 0.625 310 A N 0.669 123.476 122.820 -0.021 0.000 1.930 310 A HA 0.182 4.502 4.320 0.000 0.000 0.215 310 A C -0.618 177.003 177.584 0.060 0.000 1.176 310 A CA 1.319 53.404 52.037 0.079 0.000 0.632 310 A CB -1.088 17.928 19.000 0.027 0.000 0.819 310 A HN 0.353 nan 8.150 nan 0.000 0.445 311 P HA 0.007 nan 4.420 nan 0.000 0.240 311 P C 0.852 178.132 177.300 -0.034 0.000 1.190 311 P CA 1.301 64.393 63.100 -0.012 0.000 0.781 311 P CB -0.441 31.243 31.700 -0.026 0.000 0.931 312 T N -1.310 113.180 114.554 -0.106 0.000 2.652 312 T HA 0.508 4.858 4.350 0.000 0.000 0.319 312 T C 0.203 174.847 174.700 -0.095 0.000 1.029 312 T CA -0.321 61.680 62.100 -0.164 0.000 0.990 312 T CB 0.467 69.135 68.868 -0.334 0.000 1.098 312 T HN 0.181 nan 8.240 nan 0.000 0.520 313 A N -0.583 122.177 122.820 -0.101 0.000 2.589 313 A HA 0.606 4.926 4.320 0.000 0.000 0.296 313 A C 0.953 178.550 177.584 0.021 0.000 1.062 313 A CA -0.417 51.637 52.037 0.027 0.000 0.686 313 A CB 0.806 19.833 19.000 0.044 0.000 1.282 313 A HN 0.779 nan 8.150 nan 0.000 0.404 314 T N 1.121 115.758 114.554 0.139 0.000 2.821 314 T HA 0.025 4.376 4.350 0.000 0.000 0.267 314 T C 0.817 175.579 174.700 0.104 0.000 1.046 314 T CA 1.369 63.575 62.100 0.176 0.000 1.139 314 T CB -0.450 68.603 68.868 0.307 0.000 0.871 314 T HN 0.480 nan 8.240 nan 0.000 0.454 315 I N 4.317 124.937 120.570 0.083 0.000 2.347 315 I HA 0.179 4.349 4.170 0.000 0.000 0.294 315 I C -2.077 174.059 176.117 0.031 0.000 1.090 315 I CA -2.355 58.978 61.300 0.055 0.000 1.314 315 I CB 0.584 38.613 38.000 0.049 0.000 1.423 315 I HN 0.011 nan 8.210 nan 0.000 0.503 316 P HA 0.041 nan 4.420 nan 0.000 0.265 316 P C 0.797 178.101 177.300 0.007 0.000 1.193 316 P CA 0.626 63.731 63.100 0.008 0.000 0.765 316 P CB 1.153 32.857 31.700 0.006 0.000 0.823 317 G N 1.743 110.544 108.800 0.001 0.000 2.279 317 G HA2 -0.191 3.769 3.960 0.000 0.000 0.223 317 G HA3 -0.191 3.769 3.960 0.000 0.000 0.223 317 G C 0.171 175.073 174.900 0.002 0.000 1.015 317 G CA 0.254 45.355 45.100 0.001 0.000 0.621 317 G HN 0.685 nan 8.290 nan 0.000 0.506 318 D N 0.622 121.026 120.400 0.007 0.000 2.423 318 D HA 0.831 5.471 4.640 0.000 0.000 0.255 318 D C 0.870 177.172 176.300 0.005 0.000 1.174 318 D CA 0.747 54.752 54.000 0.010 0.000 1.008 318 D CB 1.317 42.129 40.800 0.020 0.000 1.101 318 D HN 0.752 nan 8.370 nan 0.000 0.516 319 A N 0.471 123.296 122.820 0.007 0.000 3.671 319 A HA 0.341 4.661 4.320 0.000 0.000 0.178 319 A C -0.184 177.410 177.584 0.016 0.000 0.921 319 A CA -0.484 51.555 52.037 0.003 0.000 1.117 319 A CB -0.502 18.497 19.000 -0.001 0.000 1.632 319 A HN 0.673 nan 8.150 nan 0.000 0.722 320 N N 1.077 119.785 118.700 0.014 0.000 2.278 320 N HA -0.069 4.671 4.740 0.000 0.000 0.287 320 N C 0.830 176.363 175.510 0.038 0.000 1.374 320 N CA 0.602 53.667 53.050 0.026 0.000 1.007 320 N CB 0.208 38.703 38.487 0.013 0.000 1.428 320 N HN 0.673 nan 8.380 nan 0.000 0.489 321 E N 3.475 123.719 120.200 0.073 0.000 2.042 321 E HA -0.111 4.239 4.350 0.000 0.000 0.189 321 E C 1.470 178.084 176.600 0.024 0.000 0.974 321 E CA 0.480 56.922 56.400 0.070 0.000 0.806 321 E CB 0.169 29.955 29.700 0.144 0.000 0.769 321 E HN 0.554 nan 8.360 nan 0.000 0.451 322 L N 1.074 122.308 121.223 0.019 0.000 2.012 322 L HA -0.207 4.134 4.340 0.000 0.000 0.210 322 L C 2.814 179.665 176.870 -0.031 0.000 1.073 322 L CA 1.057 55.865 54.840 -0.052 0.000 0.748 322 L CB -0.534 41.486 42.059 -0.064 0.000 0.891 322 L HN 0.303 nan 8.230 nan 0.000 0.431 323 L N -0.334 120.884 121.223 -0.008 0.000 2.046 323 L HA -0.239 4.102 4.340 0.000 0.000 0.208 323 L C 3.009 179.872 176.870 -0.011 0.000 1.077 323 L CA 1.260 56.094 54.840 -0.010 0.000 0.747 323 L CB -0.278 41.780 42.059 -0.002 0.000 0.896 323 L HN 0.255 nan 8.230 nan 0.000 0.432 324 R N -0.318 120.178 120.500 -0.006 0.000 2.066 324 R HA -0.207 4.133 4.340 0.000 0.000 0.232 324 R C 2.280 178.571 176.300 -0.015 0.000 1.131 324 R CA 1.694 57.790 56.100 -0.007 0.000 0.955 324 R CB -0.400 29.901 30.300 0.001 0.000 0.851 324 R HN 0.307 nan 8.270 nan 0.000 0.432 325 L N 0.945 122.154 121.223 -0.023 0.000 2.083 325 L HA -0.089 4.251 4.340 0.000 0.000 0.209 325 L C 2.251 179.101 176.870 -0.034 0.000 1.083 325 L CA 2.098 56.918 54.840 -0.034 0.000 0.752 325 L CB -0.710 41.317 42.059 -0.053 0.000 0.899 325 L HN 0.213 nan 8.230 nan 0.000 0.433 326 A N -0.278 122.522 122.820 -0.033 0.000 1.858 326 A HA -0.177 4.143 4.320 0.000 0.000 0.216 326 A C 2.203 179.774 177.584 -0.022 0.000 1.190 326 A CA 2.114 54.133 52.037 -0.029 0.000 0.617 326 A CB -0.957 18.027 19.000 -0.028 0.000 0.827 326 A HN 0.517 nan 8.150 nan 0.000 0.443 327 L N -1.199 120.013 121.223 -0.018 0.000 2.093 327 L HA -0.140 4.200 4.340 0.000 0.000 0.208 327 L C 2.738 179.599 176.870 -0.015 0.000 1.085 327 L CA 1.580 56.411 54.840 -0.014 0.000 0.755 327 L CB -0.711 41.341 42.059 -0.011 0.000 0.904 327 L HN 0.429 nan 8.230 nan 0.000 0.435 328 R N 1.138 121.628 120.500 -0.017 0.000 2.103 328 R HA -0.177 4.163 4.340 0.000 0.000 0.242 328 R C 2.173 178.461 176.300 -0.020 0.000 1.142 328 R CA 1.706 57.795 56.100 -0.018 0.000 0.960 328 R CB -0.207 30.081 30.300 -0.020 0.000 0.858 328 R HN 0.367 nan 8.270 nan 0.000 0.439 329 L N -1.431 119.778 121.223 -0.022 0.000 2.307 329 L HA 0.211 4.551 4.340 0.000 0.000 0.211 329 L C 1.239 178.098 176.870 -0.018 0.000 1.099 329 L CA 0.636 55.463 54.840 -0.022 0.000 0.816 329 L CB 0.247 42.291 42.059 -0.026 0.000 0.952 329 L HN 0.531 nan 8.230 nan 0.000 0.455 330 G N 0.666 109.456 108.800 -0.017 0.000 2.164 330 G HA2 -0.293 3.667 3.960 0.000 0.000 0.212 330 G HA3 -0.293 3.667 3.960 0.000 0.000 0.212 330 G C 0.071 174.963 174.900 -0.013 0.000 1.031 330 G CA -0.042 45.050 45.100 -0.014 0.000 0.730 330 G HN 0.460 nan 8.290 nan 0.000 0.501 331 N N 1.183 119.873 118.700 -0.016 0.000 3.254 331 N HA 0.107 4.847 4.740 0.000 0.000 0.308 331 N C 1.113 176.615 175.510 -0.014 0.000 1.281 331 N CA -0.221 52.819 53.050 -0.016 0.000 1.212 331 N CB 0.055 38.529 38.487 -0.021 0.000 1.478 331 N HN 0.645 nan 8.380 nan 0.000 0.548 332 Q N 0.474 120.267 119.800 -0.011 0.000 2.330 332 Q HA 0.107 4.447 4.340 0.000 0.000 0.279 332 Q C 0.742 176.737 176.000 -0.007 0.000 1.024 332 Q CA 0.884 56.682 55.803 -0.008 0.000 0.900 332 Q CB 1.271 30.005 28.738 -0.006 0.000 1.221 332 Q HN 0.529 nan 8.270 nan 0.000 0.396 333 G N 2.134 110.930 108.800 -0.007 0.000 2.339 333 G HA2 -0.289 3.671 3.960 0.000 0.000 0.209 333 G HA3 -0.289 3.671 3.960 0.000 0.000 0.209 333 G C 0.787 175.682 174.900 -0.009 0.000 1.015 333 G CA 0.331 45.428 45.100 -0.006 0.000 0.635 333 G HN 1.018 nan 8.290 nan 0.000 0.499 334 A N -0.144 122.668 122.820 -0.013 0.000 2.030 334 A HA 0.388 4.708 4.320 0.000 0.000 0.215 334 A C 2.468 180.041 177.584 -0.019 0.000 1.164 334 A CA 2.228 54.254 52.037 -0.019 0.000 0.697 334 A CB -0.685 18.300 19.000 -0.025 0.000 0.827 334 A HN 0.989 nan 8.150 nan 0.000 0.457 335 C N -0.736 118.554 119.300 -0.016 0.000 2.508 335 C HA 0.118 4.579 4.460 0.000 0.000 0.280 335 C C 3.249 178.232 174.990 -0.011 0.000 1.262 335 C CA 0.754 59.763 59.018 -0.014 0.000 1.706 335 C CB -1.302 26.431 27.740 -0.011 0.000 2.078 335 C HN 0.685 nan 8.230 nan 0.000 0.480 336 A N 0.305 123.120 122.820 -0.009 0.000 1.948 336 A HA -0.179 4.141 4.320 0.000 0.000 0.220 336 A C 2.149 179.728 177.584 -0.007 0.000 1.177 336 A CA 1.678 53.712 52.037 -0.006 0.000 0.636 336 A CB -0.730 18.268 19.000 -0.004 0.000 0.815 336 A HN 0.650 nan 8.150 nan 0.000 0.449 337 L N -1.146 120.071 121.223 -0.010 0.000 2.141 337 L HA -0.104 4.236 4.340 0.000 0.000 0.209 337 L C 2.499 179.358 176.870 -0.019 0.000 1.094 337 L CA 0.735 55.567 54.840 -0.014 0.000 0.763 337 L CB -0.202 41.847 42.059 -0.016 0.000 0.908 337 L HN 0.409 nan 8.230 nan 0.000 0.437 338 L N -1.318 119.894 121.223 -0.018 0.000 2.049 338 L HA -0.164 4.176 4.340 0.000 0.000 0.203 338 L C 2.076 178.938 176.870 -0.014 0.000 1.074 338 L CA 0.596 55.425 54.840 -0.018 0.000 0.749 338 L CB -0.211 41.838 42.059 -0.017 0.000 0.907 338 L HN 0.159 nan 8.230 nan 0.000 0.439 339 L N -0.505 120.712 121.223 -0.010 0.000 2.651 339 L HA -0.144 4.196 4.340 0.000 0.000 0.236 339 L C 2.465 179.331 176.870 -0.007 0.000 1.173 339 L CA 1.069 55.905 54.840 -0.008 0.000 0.843 339 L CB -0.867 41.189 42.059 -0.006 0.000 0.964 339 L HN 0.139 nan 8.230 nan 0.000 0.454 340 S N -0.803 114.891 115.700 -0.009 0.000 2.522 340 S HA 0.080 4.550 4.470 0.000 0.000 0.227 340 S C 0.983 175.577 174.600 -0.010 0.000 0.986 340 S CA -0.116 58.080 58.200 -0.007 0.000 0.929 340 S CB -0.107 63.089 63.200 -0.008 0.000 0.769 340 S HN 0.120 nan 8.310 nan 0.000 0.529 341 I N 3.551 124.113 120.570 -0.014 0.000 2.342 341 I HA 0.277 4.447 4.170 0.000 0.000 0.291 341 I C -1.234 174.877 176.117 -0.011 0.000 1.010 341 I CA -2.425 58.865 61.300 -0.017 0.000 1.308 341 I CB 0.756 38.742 38.000 -0.023 0.000 1.400 341 I HN 0.067 nan 8.210 nan 0.000 0.488 342 P HA -0.203 nan 4.420 nan 0.000 0.215 342 P C 1.566 178.861 177.300 -0.008 0.000 1.157 342 P CA 1.892 64.988 63.100 -0.006 0.000 0.874 342 P CB 0.145 31.843 31.700 -0.003 0.000 0.790 343 S N -0.081 115.611 115.700 -0.012 0.000 2.374 343 S HA -0.126 4.344 4.470 0.000 0.000 0.227 343 S C 2.083 176.675 174.600 -0.013 0.000 1.037 343 S CA 1.896 60.087 58.200 -0.015 0.000 1.024 343 S CB -1.879 61.307 63.200 -0.022 0.000 0.861 343 S HN 0.040 nan 8.310 nan 0.000 0.456 344 V N 1.242 121.149 119.914 -0.012 0.000 3.217 344 V HA 0.121 4.241 4.120 0.000 0.000 0.264 344 V C 2.200 178.290 176.094 -0.007 0.000 1.135 344 V CA 1.102 63.397 62.300 -0.008 0.000 1.142 344 V CB -0.637 31.182 31.823 -0.007 0.000 0.754 344 V HN 0.436 nan 8.190 nan 0.000 0.484 345 L N 0.389 121.608 121.223 -0.007 0.000 2.307 345 L HA 0.265 4.606 4.340 0.000 0.000 0.211 345 L C 2.303 179.170 176.870 -0.004 0.000 1.099 345 L CA 1.768 56.605 54.840 -0.005 0.000 0.816 345 L CB -0.526 41.531 42.059 -0.004 0.000 0.952 345 L HN 0.171 nan 8.230 nan 0.000 0.455 346 A N -0.288 122.529 122.820 -0.005 0.000 1.826 346 A HA -0.098 4.222 4.320 0.000 0.000 0.214 346 A C 2.059 179.640 177.584 -0.005 0.000 1.212 346 A CA 1.638 53.672 52.037 -0.005 0.000 0.605 346 A CB -1.011 17.985 19.000 -0.007 0.000 0.861 346 A HN 0.347 nan 8.150 nan 0.000 0.447 347 L N 0.452 121.672 121.223 -0.006 0.000 2.349 347 L HA -0.081 4.260 4.340 0.000 0.000 0.220 347 L C 1.614 178.482 176.870 -0.004 0.000 1.130 347 L CA 0.897 55.733 54.840 -0.006 0.000 0.791 347 L CB -0.927 41.127 42.059 -0.007 0.000 0.918 347 L HN 0.387 nan 8.230 nan 0.000 0.444 348 T N 0.199 114.750 114.554 -0.004 0.000 2.939 348 T HA -0.022 4.328 4.350 0.000 0.000 0.319 348 T C 0.786 175.484 174.700 -0.003 0.000 1.082 348 T CA -0.184 61.914 62.100 -0.003 0.000 1.133 348 T CB 0.327 69.193 68.868 -0.003 0.000 1.019 348 T HN 0.137 nan 8.240 nan 0.000 0.548 349 K N 0.000 120.399 120.400 -0.002 0.000 2.780 349 K HA 0.000 4.320 4.320 0.000 0.000 0.191 349 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 349 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 349 K HN 0.000 nan 8.250 nan 0.000 0.543