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 1kez_1_B DATA FIRST_RESID 15 DATA SEQUENCE SSALRDGYRQ AGVSGRVRSY LDLLAGLSDF REHFDGSDGF SLDLVDMADG DATA SEQUENCE PGEVTVICCA GTAAISGPHE FTRLAGALRG IAPVRAVPQP GYEEGEPLPS DATA SEQUENCE SMAAVAAVQA DAVIRTQGDK PFVVAGHSAG ALMAYALATE LLDRGHPPRG DATA SEQUENCE VVLIDVYPPG HQDAMNAWLE ELTATLFDRE TVRMDDTRLT ALGAYDRLTG DATA SEQUENCE QWRPRETGLP TLLVSAGEPM GPWPDDSWKP TWPFEHDTVA VPGDHFTMVQ DATA SEQUENCE EHADAIARHI DAWLGGG 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 15 S HA 0.000 nan 4.470 nan 0.000 0.327 15 S C 0.000 174.605 174.600 0.009 0.000 1.055 15 S CA 0.000 58.206 58.200 0.011 0.000 1.107 15 S CB 0.000 63.209 63.200 0.015 0.000 0.593 16 S N -0.487 115.220 115.700 0.011 0.000 2.705 16 S HA 0.889 5.358 4.470 -0.002 0.000 0.280 16 S C 0.427 175.036 174.600 0.015 0.000 1.174 16 S CA -0.337 57.868 58.200 0.010 0.000 0.823 16 S CB 1.052 64.255 63.200 0.005 0.000 1.162 16 S HN 1.840 nan 8.310 nan 0.000 0.487 17 A N -0.434 122.396 122.820 0.018 0.000 2.035 17 A HA 0.417 4.736 4.320 -0.002 0.000 0.208 17 A C 1.569 179.181 177.584 0.046 0.000 1.206 17 A CA 0.237 52.290 52.037 0.026 0.000 0.773 17 A CB -0.733 18.281 19.000 0.023 0.000 0.878 17 A HN 0.555 nan 8.150 nan 0.000 0.469 18 L N -0.246 121.006 121.223 0.050 0.000 2.209 18 L HA 0.142 4.481 4.340 -0.002 0.000 0.207 18 L C 2.315 179.238 176.870 0.089 0.000 1.094 18 L CA 1.280 56.174 54.840 0.089 0.000 0.790 18 L CB -0.573 41.522 42.059 0.059 0.000 0.932 18 L HN 0.434 nan 8.230 nan 0.000 0.447 19 R N -0.084 120.431 120.500 0.024 0.000 2.200 19 R HA -0.219 4.119 4.340 -0.002 0.000 0.234 19 R C 1.711 178.024 176.300 0.022 0.000 1.127 19 R CA 1.584 57.673 56.100 -0.018 0.000 0.989 19 R CB -0.134 30.152 30.300 -0.023 0.000 0.869 19 R HN 0.417 nan 8.270 nan 0.000 0.459 20 D N -1.140 119.288 120.400 0.047 0.000 2.091 20 D HA -0.054 4.585 4.640 -0.002 0.000 0.199 20 D C 1.777 178.104 176.300 0.045 0.000 0.980 20 D CA 1.518 55.539 54.000 0.034 0.000 0.831 20 D CB -0.250 40.565 40.800 0.025 0.000 0.987 20 D HN 0.314 nan 8.370 nan 0.000 0.460 21 G N -1.269 107.586 108.800 0.092 0.000 2.471 21 G HA2 -0.271 3.687 3.960 -0.002 0.000 0.219 21 G HA3 -0.271 3.687 3.960 -0.002 0.000 0.219 21 G C 1.407 176.409 174.900 0.170 0.000 1.125 21 G CA 0.603 45.739 45.100 0.059 0.000 0.775 21 G HN 0.344 nan 8.290 nan 0.000 0.548 22 Y N 0.948 121.322 120.300 0.123 0.000 2.128 22 Y HA -0.133 4.416 4.550 -0.002 0.000 0.284 22 Y C 2.817 178.670 175.900 -0.078 0.000 1.154 22 Y CA 2.153 60.289 58.100 0.059 0.000 1.149 22 Y CB -0.014 38.378 38.460 -0.114 0.000 0.976 22 Y HN 0.155 nan 8.280 nan 0.000 0.505 23 R N -0.624 119.837 120.500 -0.064 0.000 2.210 23 R HA -0.073 4.265 4.340 -0.002 0.000 0.203 23 R C 1.998 178.229 176.300 -0.116 0.000 1.010 23 R CA 0.764 56.771 56.100 -0.156 0.000 1.008 23 R CB -0.024 30.186 30.300 -0.149 0.000 0.923 23 R HN 0.279 nan 8.270 nan 0.000 0.469 24 Q N -0.257 119.491 119.800 -0.086 0.000 2.435 24 Q HA 0.091 4.430 4.340 -0.002 0.000 0.207 24 Q C 1.247 177.176 176.000 -0.118 0.000 0.956 24 Q CA 1.154 56.903 55.803 -0.091 0.000 0.917 24 Q CB 0.317 29.006 28.738 -0.081 0.000 0.997 24 Q HN 0.373 nan 8.270 nan 0.000 0.497 25 A N -0.923 121.816 122.820 -0.136 0.000 1.911 25 A HA 0.193 4.512 4.320 -0.002 0.000 0.212 25 A C 2.159 179.666 177.584 -0.127 0.000 1.189 25 A CA 0.897 52.849 52.037 -0.140 0.000 0.639 25 A CB -0.967 17.969 19.000 -0.107 0.000 0.839 25 A HN 0.468 nan 8.150 nan 0.000 0.449 26 G N 0.183 108.887 108.800 -0.160 0.000 2.432 26 G HA2 -0.119 3.840 3.960 -0.002 0.000 0.219 26 G HA3 -0.119 3.840 3.960 -0.002 0.000 0.219 26 G C 1.541 176.364 174.900 -0.129 0.000 1.135 26 G CA 1.773 46.775 45.100 -0.164 0.000 0.767 26 G HN 0.882 nan 8.290 nan 0.000 0.550 27 V N -0.414 119.435 119.914 -0.109 0.000 2.515 27 V HA -0.084 4.035 4.120 -0.002 0.000 0.250 27 V C 2.679 178.730 176.094 -0.070 0.000 1.058 27 V CA 2.408 64.658 62.300 -0.084 0.000 1.064 27 V CB -0.448 31.334 31.823 -0.069 0.000 0.675 27 V HN 0.459 nan 8.190 nan 0.000 0.461 28 S N 0.566 116.223 115.700 -0.072 0.000 2.384 28 S HA 0.461 4.930 4.470 -0.002 0.000 0.217 28 S C 1.648 176.218 174.600 -0.051 0.000 1.041 28 S CA 1.266 59.432 58.200 -0.056 0.000 0.948 28 S CB 0.507 63.672 63.200 -0.058 0.000 0.872 28 S HN 1.730 nan 8.310 nan 0.000 0.512 29 G N 1.417 110.181 108.800 -0.060 0.000 2.363 29 G HA2 0.000 3.959 3.960 -0.002 0.000 0.213 29 G HA3 0.000 3.959 3.960 -0.002 0.000 0.213 29 G C -0.010 174.869 174.900 -0.036 0.000 1.028 29 G CA -0.211 44.861 45.100 -0.047 0.000 0.822 29 G HN 0.730 nan 8.290 nan 0.000 0.536 30 R N 0.421 120.891 120.500 -0.050 0.000 3.463 30 R HA 0.615 4.954 4.340 -0.002 0.000 0.303 30 R C 0.631 176.918 176.300 -0.021 0.000 1.370 30 R CA -0.477 55.600 56.100 -0.039 0.000 1.524 30 R CB 0.624 30.889 30.300 -0.058 0.000 1.389 30 R HN 0.076 nan 8.270 nan 0.000 0.640 31 V N 0.595 120.510 119.914 0.001 0.000 2.426 31 V HA -0.108 4.010 4.120 -0.002 0.000 0.242 31 V C 2.452 178.595 176.094 0.082 0.000 1.036 31 V CA 1.387 63.712 62.300 0.042 0.000 1.044 31 V CB -0.445 31.371 31.823 -0.011 0.000 0.688 31 V HN 0.477 nan 8.190 nan 0.000 0.462 32 R N 1.449 121.982 120.500 0.054 0.000 2.096 32 R HA -0.173 4.165 4.340 -0.002 0.000 0.240 32 R C 2.320 178.668 176.300 0.080 0.000 1.139 32 R CA 2.382 58.519 56.100 0.061 0.000 0.952 32 R CB -1.042 29.288 30.300 0.049 0.000 0.854 32 R HN 0.441 nan 8.270 nan 0.000 0.436 33 S N -0.420 115.324 115.700 0.073 0.000 2.419 33 S HA -0.115 4.354 4.470 -0.002 0.000 0.233 33 S C 1.357 176.046 174.600 0.148 0.000 1.016 33 S CA 0.904 59.151 58.200 0.079 0.000 0.974 33 S CB -0.460 62.763 63.200 0.038 0.000 0.786 33 S HN 0.375 nan 8.310 nan 0.000 0.492 34 Y N 2.139 122.440 120.300 0.003 0.000 2.263 34 Y HA 0.083 4.632 4.550 -0.002 0.000 0.292 34 Y C 1.750 177.666 175.900 0.026 0.000 1.130 34 Y CA 0.457 58.562 58.100 0.008 0.000 1.179 34 Y CB -0.647 37.808 38.460 -0.009 0.000 0.998 34 Y HN 0.204 nan 8.280 nan 0.000 0.532 35 L N -0.490 120.816 121.223 0.138 0.000 2.093 35 L HA -0.187 4.152 4.340 -0.002 0.000 0.208 35 L C 2.062 178.967 176.870 0.059 0.000 1.085 35 L CA 1.822 56.688 54.840 0.044 0.000 0.755 35 L CB -0.629 41.457 42.059 0.046 0.000 0.904 35 L HN 0.083 nan 8.230 nan 0.000 0.435 36 D N -0.094 120.356 120.400 0.083 0.000 2.263 36 D HA -0.193 4.446 4.640 -0.002 0.000 0.208 36 D C 2.172 178.521 176.300 0.080 0.000 0.971 36 D CA 0.614 54.658 54.000 0.073 0.000 0.867 36 D CB 0.254 41.096 40.800 0.069 0.000 0.929 36 D HN 0.099 nan 8.370 nan 0.000 0.492 37 L N 0.189 121.477 121.223 0.108 0.000 2.084 37 L HA -0.017 4.322 4.340 -0.002 0.000 0.202 37 L C 2.215 179.136 176.870 0.085 0.000 1.074 37 L CA 0.912 55.824 54.840 0.120 0.000 0.757 37 L CB -0.924 41.263 42.059 0.212 0.000 0.918 37 L HN 0.260 nan 8.230 nan 0.000 0.444 38 L N 0.299 121.546 121.223 0.039 0.000 1.951 38 L HA -0.277 4.061 4.340 -0.002 0.000 0.222 38 L C 2.665 179.564 176.870 0.047 0.000 1.078 38 L CA 1.862 56.708 54.840 0.009 0.000 0.778 38 L CB -1.071 40.954 42.059 -0.056 0.000 0.893 38 L HN 0.307 nan 8.230 nan 0.000 0.436 39 A N 0.205 123.055 122.820 0.049 0.000 2.194 39 A HA -0.156 4.163 4.320 -0.002 0.000 0.220 39 A C 2.232 179.852 177.584 0.060 0.000 1.162 39 A CA 1.577 53.649 52.037 0.057 0.000 0.674 39 A CB -1.156 17.875 19.000 0.052 0.000 0.789 39 A HN 0.594 nan 8.150 nan 0.000 0.470 40 G N -0.575 108.270 108.800 0.074 0.000 2.471 40 G HA2 -0.015 3.944 3.960 -0.002 0.000 0.219 40 G HA3 -0.015 3.944 3.960 -0.002 0.000 0.219 40 G C 1.240 176.230 174.900 0.151 0.000 1.125 40 G CA 0.850 46.005 45.100 0.092 0.000 0.775 40 G HN 0.507 nan 8.290 nan 0.000 0.548 41 L N 0.539 121.864 121.223 0.171 0.000 2.607 41 L HA 0.232 4.571 4.340 -0.002 0.000 0.228 41 L C 1.879 178.885 176.870 0.227 0.000 1.123 41 L CA -0.036 54.981 54.840 0.295 0.000 0.890 41 L CB 0.497 42.682 42.059 0.209 0.000 1.103 41 L HN 0.131 nan 8.230 nan 0.000 0.468 42 S N -0.071 115.684 115.700 0.091 0.000 3.122 42 S HA 0.041 4.510 4.470 -0.002 0.000 0.249 42 S C 0.724 175.274 174.600 -0.084 0.000 1.334 42 S CA -0.007 58.231 58.200 0.063 0.000 1.251 42 S CB -0.389 62.866 63.200 0.091 0.000 1.034 42 S HN 0.309 nan 8.310 nan 0.000 0.478 43 D N 0.011 120.221 120.400 -0.317 0.000 2.399 43 D HA 0.127 4.765 4.640 -0.002 0.000 0.269 43 D C -0.533 175.373 176.300 -0.657 0.000 1.105 43 D CA 0.210 53.844 54.000 -0.611 0.000 0.844 43 D CB 0.405 40.676 40.800 -0.882 0.000 1.372 43 D HN 0.479 nan 8.370 nan 0.000 0.517 44 F N 1.989 121.897 119.950 -0.069 0.000 2.560 44 F HA 0.383 4.908 4.527 -0.002 0.000 0.338 44 F C 1.099 176.878 175.800 -0.035 0.000 1.201 44 F CA -0.188 57.780 58.000 -0.053 0.000 1.291 44 F CB 0.172 39.158 39.000 -0.022 0.000 1.627 44 F HN -0.347 nan 8.300 nan 0.000 0.588 45 R N 0.196 120.711 120.500 0.025 0.000 3.591 45 R HA 0.363 4.702 4.340 -0.002 0.000 0.246 45 R C -0.909 175.418 176.300 0.046 0.000 1.222 45 R CA -0.855 55.295 56.100 0.082 0.000 0.940 45 R CB 0.629 31.049 30.300 0.200 0.000 1.529 45 R HN 0.246 nan 8.270 nan 0.000 0.441 46 E N 1.385 121.675 120.200 0.150 0.000 2.731 46 E HA 0.249 4.597 4.350 -0.002 0.000 0.248 46 E C -1.149 175.610 176.600 0.265 0.000 1.084 46 E CA -0.072 56.408 56.400 0.134 0.000 0.776 46 E CB 0.327 30.087 29.700 0.099 0.000 1.404 46 E HN 0.411 nan 8.360 nan 0.000 0.395 47 H N 2.992 122.075 119.070 0.021 0.000 2.562 47 H HA 0.213 4.767 4.556 -0.002 0.000 0.352 47 H C 0.158 175.504 175.328 0.030 0.000 1.125 47 H CA -0.523 55.520 56.048 -0.007 0.000 1.379 47 H CB 0.757 30.457 29.762 -0.103 0.000 1.464 47 H HN 0.349 nan 8.280 nan 0.000 0.563 48 F N 0.306 120.277 119.950 0.035 0.000 2.461 48 F HA 0.489 5.014 4.527 -0.002 0.000 0.332 48 F C -0.438 175.369 175.800 0.012 0.000 1.073 48 F CA -1.041 56.962 58.000 0.006 0.000 1.017 48 F CB 1.038 40.010 39.000 -0.047 0.000 1.301 48 F HN 0.584 nan 8.300 nan 0.000 0.492 49 D N -1.873 118.645 120.400 0.197 0.000 2.677 49 D HA 0.404 5.043 4.640 -0.002 0.000 0.298 49 D C -0.321 176.101 176.300 0.204 0.000 1.250 49 D CA -1.040 53.014 54.000 0.089 0.000 0.888 49 D CB 1.083 41.895 40.800 0.021 0.000 1.397 49 D HN 0.860 nan 8.370 nan 0.000 0.461 50 G N -0.844 108.036 108.800 0.132 0.000 3.263 50 G HA2 0.305 4.264 3.960 -0.002 0.000 0.246 50 G HA3 0.305 4.264 3.960 -0.002 0.000 0.246 50 G C 0.323 175.282 174.900 0.097 0.000 0.982 50 G CA 0.306 45.483 45.100 0.127 0.000 1.897 50 G HN 0.324 nan 8.290 nan 0.000 0.624 51 S N -1.183 114.581 115.700 0.107 0.000 2.761 51 S HA 0.085 4.554 4.470 -0.002 0.000 0.273 51 S C 0.923 175.570 174.600 0.079 0.000 1.073 51 S CA 0.177 58.424 58.200 0.078 0.000 1.048 51 S CB 0.261 63.498 63.200 0.062 0.000 0.955 51 S HN 0.367 nan 8.310 nan 0.000 0.500 52 D N 0.779 121.241 120.400 0.102 0.000 2.279 52 D HA 0.519 5.158 4.640 -0.002 0.000 0.285 52 D C 0.340 176.691 176.300 0.085 0.000 1.167 52 D CA 0.936 54.990 54.000 0.090 0.000 1.064 52 D CB 0.667 41.530 40.800 0.104 0.000 1.108 52 D HN 0.432 nan 8.370 nan 0.000 0.428 53 G N -0.289 108.564 108.800 0.088 0.000 2.734 53 G HA2 0.477 4.436 3.960 -0.002 0.000 0.293 53 G HA3 0.477 4.436 3.960 -0.002 0.000 0.293 53 G C -1.773 173.198 174.900 0.118 0.000 1.422 53 G CA -0.543 44.604 45.100 0.079 0.000 1.177 53 G HN 0.301 nan 8.290 nan 0.000 0.565 54 F N 2.099 121.984 119.950 -0.108 0.000 2.675 54 F HA 0.825 5.351 4.527 -0.002 0.000 0.324 54 F C -0.445 175.283 175.800 -0.119 0.000 1.106 54 F CA -0.560 57.343 58.000 -0.162 0.000 0.970 54 F CB 2.512 41.311 39.000 -0.336 0.000 1.385 54 F HN 0.852 nan 8.300 nan 0.000 0.489 55 S N 3.096 118.035 115.700 -1.269 0.000 2.578 55 S HA 0.633 5.102 4.470 -0.002 0.000 0.285 55 S C -1.646 172.382 174.600 -0.953 0.000 1.126 55 S CA -0.989 56.654 58.200 -0.929 0.000 0.878 55 S CB 1.135 64.102 63.200 -0.388 0.000 1.091 55 S HN 1.044 nan 8.310 nan 0.000 0.450 56 L N -0.877 119.971 121.223 -0.625 0.000 2.283 56 L HA 0.972 5.311 4.340 -0.002 0.000 0.259 56 L C -1.584 175.172 176.870 -0.190 0.000 1.027 56 L CA -0.982 53.658 54.840 -0.333 0.000 0.828 56 L CB 1.655 43.579 42.059 -0.225 0.000 1.380 56 L HN 0.577 nan 8.230 nan 0.000 0.425 57 D N 1.288 121.620 120.400 -0.112 0.000 2.505 57 D HA 0.541 5.180 4.640 -0.002 0.000 0.250 57 D C -0.437 175.826 176.300 -0.061 0.000 1.164 57 D CA -0.330 53.621 54.000 -0.082 0.000 0.870 57 D CB 1.938 42.701 40.800 -0.062 0.000 1.160 57 D HN 0.425 nan 8.370 nan 0.000 0.549 58 L N 1.426 122.609 121.223 -0.065 0.000 2.503 58 L HA 0.107 4.445 4.340 -0.002 0.000 0.287 58 L C 0.132 176.975 176.870 -0.044 0.000 1.252 58 L CA -0.273 54.532 54.840 -0.058 0.000 0.835 58 L CB 0.200 42.220 42.059 -0.066 0.000 1.099 58 L HN 0.132 nan 8.230 nan 0.000 0.516 59 V N 0.343 120.231 119.914 -0.043 0.000 2.607 59 V HA 0.090 4.208 4.120 -0.002 0.000 0.289 59 V C 0.148 176.225 176.094 -0.028 0.000 1.053 59 V CA -0.548 61.733 62.300 -0.031 0.000 0.996 59 V CB 1.347 33.152 31.823 -0.030 0.000 0.995 59 V HN 0.662 nan 8.190 nan 0.000 0.476 60 D N 4.233 124.622 120.400 -0.018 0.000 2.347 60 D HA 0.323 4.961 4.640 -0.002 0.000 0.235 60 D C -0.104 176.191 176.300 -0.008 0.000 1.149 60 D CA -0.229 53.762 54.000 -0.014 0.000 0.850 60 D CB 1.221 42.015 40.800 -0.011 0.000 1.061 60 D HN 0.352 nan 8.370 nan 0.000 0.487 61 M N 1.761 121.356 119.600 -0.008 0.000 3.130 61 M HA 0.349 4.828 4.480 -0.002 0.000 0.164 61 M C -0.048 176.255 176.300 0.004 0.000 1.938 61 M CA 0.166 55.467 55.300 0.000 0.000 1.581 61 M CB -0.738 31.863 32.600 0.002 0.000 1.028 61 M HN 0.358 nan 8.290 nan 0.000 0.599 62 A N 1.339 124.162 122.820 0.004 0.000 2.337 62 A HA 0.572 4.890 4.320 -0.002 0.000 0.331 62 A C -0.476 177.111 177.584 0.005 0.000 1.137 62 A CA -0.313 51.728 52.037 0.008 0.000 0.807 62 A CB 0.532 19.541 19.000 0.015 0.000 1.250 62 A HN 0.670 nan 8.150 nan 0.000 0.468 63 D N 1.414 121.818 120.400 0.006 0.000 2.650 63 D HA 0.184 4.822 4.640 -0.002 0.000 0.265 63 D C 0.610 176.915 176.300 0.009 0.000 1.339 63 D CA 0.270 54.273 54.000 0.006 0.000 0.816 63 D CB -0.247 40.555 40.800 0.003 0.000 1.091 63 D HN 0.648 nan 8.370 nan 0.000 0.483 64 G N 1.599 110.406 108.800 0.012 0.000 2.690 64 G HA2 0.273 4.232 3.960 -0.002 0.000 0.239 64 G HA3 0.273 4.232 3.960 -0.002 0.000 0.239 64 G C -2.301 172.608 174.900 0.015 0.000 1.233 64 G CA -0.542 44.567 45.100 0.014 0.000 0.847 64 G HN 0.066 nan 8.290 nan 0.000 0.588 65 P HA 0.471 nan 4.420 nan 0.000 0.271 65 P C 0.465 177.776 177.300 0.018 0.000 1.244 65 P CA 0.881 63.989 63.100 0.014 0.000 0.793 65 P CB 0.857 32.565 31.700 0.013 0.000 0.984 66 G N -0.041 108.769 108.800 0.016 0.000 2.334 66 G HA2 -0.031 3.928 3.960 -0.002 0.000 0.566 66 G HA3 -0.031 3.928 3.960 -0.002 0.000 0.566 66 G C -0.387 174.522 174.900 0.016 0.000 1.413 66 G CA -0.565 44.546 45.100 0.018 0.000 0.993 66 G HN 0.415 nan 8.290 nan 0.000 0.642 67 E N -1.393 118.815 120.200 0.013 0.000 2.526 67 E HA 0.332 4.681 4.350 -0.002 0.000 0.208 67 E C 0.008 176.614 176.600 0.010 0.000 0.997 67 E CA 0.260 56.664 56.400 0.008 0.000 0.961 67 E CB 1.484 31.183 29.700 -0.001 0.000 1.030 67 E HN 0.294 nan 8.360 nan 0.000 0.483 68 V N 1.728 121.654 119.914 0.021 0.000 2.462 68 V HA 0.185 4.304 4.120 -0.002 0.000 0.288 68 V C -0.082 176.046 176.094 0.057 0.000 1.020 68 V CA -0.723 61.595 62.300 0.030 0.000 0.857 68 V CB 1.670 33.504 31.823 0.019 0.000 1.013 68 V HN 0.021 nan 8.190 nan 0.000 0.431 69 T N 3.776 118.378 114.554 0.080 0.000 2.899 69 T HA 0.664 5.013 4.350 -0.002 0.000 0.284 69 T C -0.101 174.671 174.700 0.119 0.000 1.004 69 T CA -0.386 61.768 62.100 0.089 0.000 1.043 69 T CB 1.999 70.917 68.868 0.083 0.000 1.013 69 T HN 0.352 nan 8.240 nan 0.000 0.518 70 V N 1.974 121.941 119.914 0.090 0.000 2.769 70 V HA 0.568 4.687 4.120 -0.002 0.000 0.312 70 V C -0.181 175.936 176.094 0.039 0.000 1.061 70 V CA -0.871 61.482 62.300 0.089 0.000 0.931 70 V CB 1.771 33.642 31.823 0.079 0.000 1.010 70 V HN 0.728 nan 8.190 nan 0.000 0.433 71 I N 1.462 122.045 120.570 0.022 0.000 3.023 71 I HA 0.788 4.956 4.170 -0.002 0.000 0.312 71 I C -0.656 175.412 176.117 -0.082 0.000 1.056 71 I CA -0.432 60.835 61.300 -0.055 0.000 1.033 71 I CB 2.194 40.139 38.000 -0.093 0.000 1.233 71 I HN 0.595 nan 8.210 nan 0.000 0.462 72 C N 1.068 120.264 119.300 -0.173 0.000 3.321 72 C HA 0.725 5.184 4.460 -0.002 0.000 0.329 72 C C -0.504 174.262 174.990 -0.374 0.000 1.394 72 C CA -0.639 58.211 59.018 -0.281 0.000 1.291 72 C CB 1.320 28.801 27.740 -0.431 0.000 1.606 72 C HN 0.974 nan 8.230 nan 0.000 0.463 73 C N 0.058 119.104 119.300 -0.423 0.000 3.251 73 C HA 0.973 5.431 4.460 -0.002 0.000 0.376 73 C C -0.433 174.411 174.990 -0.243 0.000 1.791 73 C CA -0.229 58.593 59.018 -0.327 0.000 1.163 73 C CB 1.028 28.672 27.740 -0.160 0.000 2.128 73 C HN 1.245 nan 8.230 nan 0.000 0.429 74 A N -0.106 122.648 122.820 -0.109 0.000 2.430 74 A HA 0.894 5.212 4.320 -0.002 0.000 0.300 74 A C 0.083 177.662 177.584 -0.008 0.000 1.124 74 A CA 0.376 52.417 52.037 0.008 0.000 0.766 74 A CB 0.784 19.770 19.000 -0.024 0.000 1.328 74 A HN 1.414 nan 8.150 nan 0.000 0.424 75 G N -0.892 107.921 108.800 0.022 0.000 2.666 75 G HA2 0.408 4.367 3.960 -0.002 0.000 0.207 75 G HA3 0.408 4.367 3.960 -0.002 0.000 0.207 75 G C 1.007 175.887 174.900 -0.034 0.000 1.481 75 G CA 0.827 45.927 45.100 -0.000 0.000 1.071 75 G HN 1.332 nan 8.290 nan 0.000 0.572 76 T N -2.952 111.599 114.554 -0.006 0.000 3.023 76 T HA 0.392 4.740 4.350 -0.002 0.000 0.249 76 T C 1.483 176.194 174.700 0.019 0.000 1.050 76 T CA 0.912 63.005 62.100 -0.013 0.000 1.088 76 T CB -0.258 68.630 68.868 0.034 0.000 0.946 76 T HN 0.933 nan 8.240 nan 0.000 0.480 77 A N 2.031 124.877 122.820 0.044 0.000 2.509 77 A HA 0.551 4.870 4.320 -0.002 0.000 0.282 77 A C 2.024 179.666 177.584 0.096 0.000 1.159 77 A CA 0.565 52.653 52.037 0.085 0.000 0.863 77 A CB -1.331 17.719 19.000 0.083 0.000 1.029 77 A HN 1.106 nan 8.150 nan 0.000 0.542 78 A N 3.711 126.601 122.820 0.117 0.000 1.698 78 A HA -0.363 3.955 4.320 -0.002 0.000 0.304 78 A C 1.951 179.602 177.584 0.112 0.000 3.354 78 A CA 2.665 54.774 52.037 0.119 0.000 0.884 78 A CB -1.751 17.316 19.000 0.112 0.000 0.798 78 A HN 1.870 nan 8.150 nan 0.000 0.543 79 I N -1.588 119.063 120.570 0.134 0.000 3.055 79 I HA -0.045 4.123 4.170 -0.002 0.000 0.277 79 I C 0.758 176.989 176.117 0.191 0.000 1.306 79 I CA 0.524 61.917 61.300 0.155 0.000 1.426 79 I CB -0.992 37.097 38.000 0.150 0.000 1.081 79 I HN 0.222 nan 8.210 nan 0.000 0.502 80 S N 1.165 116.904 115.700 0.066 0.000 2.587 80 S HA 0.592 5.061 4.470 -0.002 0.000 0.260 80 S C 0.471 174.976 174.600 -0.157 0.000 1.353 80 S CA 0.254 58.425 58.200 -0.049 0.000 0.995 80 S CB 0.969 64.077 63.200 -0.152 0.000 0.912 80 S HN 0.839 nan 8.310 nan 0.000 0.568 81 G N 0.670 109.268 108.800 -0.337 0.000 2.361 81 G HA2 0.276 4.235 3.960 -0.002 0.000 0.305 81 G HA3 0.276 4.235 3.960 -0.002 0.000 0.305 81 G C -3.250 171.364 174.900 -0.478 0.000 1.367 81 G CA -0.818 43.992 45.100 -0.484 0.000 0.951 81 G HN 0.414 nan 8.290 nan 0.000 0.615 82 P HA 0.196 nan 4.420 nan 0.000 0.243 82 P C 0.314 177.584 177.300 -0.051 0.000 1.672 82 P CA 0.343 63.375 63.100 -0.114 0.000 1.000 82 P CB -0.373 31.296 31.700 -0.051 0.000 1.562 83 H N -1.880 117.228 119.070 0.064 0.000 2.986 83 H HA 0.213 4.768 4.556 -0.002 0.000 0.267 83 H C 1.086 176.433 175.328 0.032 0.000 1.072 83 H CA -0.070 56.002 56.048 0.040 0.000 1.202 83 H CB -0.198 29.579 29.762 0.024 0.000 1.535 83 H HN 0.223 nan 8.280 nan 0.000 0.522 84 E N -0.731 119.504 120.200 0.058 0.000 2.541 84 E HA 0.108 4.457 4.350 -0.002 0.000 0.219 84 E C 0.336 176.889 176.600 -0.078 0.000 0.922 84 E CA -0.320 56.118 56.400 0.063 0.000 1.095 84 E CB -0.273 29.465 29.700 0.063 0.000 1.112 84 E HN 0.259 nan 8.360 nan 0.000 0.516 85 F N 1.946 121.859 119.950 -0.063 0.000 2.780 85 F HA 0.066 4.592 4.527 -0.002 0.000 0.299 85 F C 2.217 178.000 175.800 -0.029 0.000 1.146 85 F CA 0.882 58.852 58.000 -0.051 0.000 1.428 85 F CB 0.640 39.601 39.000 -0.066 0.000 1.115 85 F HN 0.051 nan 8.300 nan 0.000 0.583 86 T N -0.502 114.114 114.554 0.103 0.000 3.155 86 T HA -0.086 4.262 4.350 -0.002 0.000 0.264 86 T C 2.296 177.012 174.700 0.027 0.000 1.160 86 T CA 0.781 62.921 62.100 0.067 0.000 1.075 86 T CB -0.180 68.720 68.868 0.053 0.000 0.921 86 T HN 0.045 nan 8.240 nan 0.000 0.533 87 R N 0.559 121.050 120.500 -0.016 0.000 2.055 87 R HA 0.119 4.458 4.340 -0.002 0.000 0.228 87 R C 2.190 178.471 176.300 -0.032 0.000 1.143 87 R CA 0.831 56.901 56.100 -0.049 0.000 0.945 87 R CB -1.342 28.887 30.300 -0.117 0.000 0.841 87 R HN 0.368 nan 8.270 nan 0.000 0.429 88 L N 1.355 122.556 121.223 -0.036 0.000 2.376 88 L HA 0.082 4.421 4.340 -0.002 0.000 0.219 88 L C 2.024 178.928 176.870 0.057 0.000 1.133 88 L CA 1.258 56.106 54.840 0.014 0.000 0.816 88 L CB -0.665 41.420 42.059 0.044 0.000 0.933 88 L HN 0.155 nan 8.230 nan 0.000 0.449 89 A N -0.383 122.478 122.820 0.068 0.000 1.908 89 A HA -0.117 4.202 4.320 -0.002 0.000 0.218 89 A C 2.323 179.931 177.584 0.040 0.000 1.181 89 A CA 1.648 53.723 52.037 0.063 0.000 0.627 89 A CB -1.415 17.622 19.000 0.061 0.000 0.818 89 A HN 0.488 nan 8.150 nan 0.000 0.445 90 G N -1.079 107.738 108.800 0.028 0.000 2.421 90 G HA2 0.132 4.090 3.960 -0.002 0.000 0.217 90 G HA3 0.132 4.090 3.960 -0.002 0.000 0.217 90 G C 1.661 176.574 174.900 0.022 0.000 1.143 90 G CA 1.200 46.313 45.100 0.021 0.000 0.784 90 G HN 0.764 nan 8.290 nan 0.000 0.541 91 A N 0.591 123.426 122.820 0.024 0.000 1.898 91 A HA 0.194 4.513 4.320 -0.002 0.000 0.216 91 A C 2.326 179.931 177.584 0.034 0.000 1.181 91 A CA 0.888 52.941 52.037 0.027 0.000 0.620 91 A CB -0.335 18.681 19.000 0.027 0.000 0.819 91 A HN 0.326 nan 8.150 nan 0.000 0.442 92 L N -0.506 120.742 121.223 0.042 0.000 2.291 92 L HA -0.019 4.320 4.340 -0.002 0.000 0.214 92 L C 0.893 177.786 176.870 0.039 0.000 1.120 92 L CA 0.013 54.881 54.840 0.047 0.000 0.799 92 L CB -0.273 41.821 42.059 0.058 0.000 0.925 92 L HN 0.281 nan 8.230 nan 0.000 0.446 93 R N 0.087 120.606 120.500 0.033 0.000 2.640 93 R HA 0.121 4.459 4.340 -0.002 0.000 0.270 93 R C 1.177 177.491 176.300 0.024 0.000 1.024 93 R CA 0.845 56.961 56.100 0.027 0.000 1.085 93 R CB 0.106 30.419 30.300 0.022 0.000 0.963 93 R HN 0.328 nan 8.270 nan 0.000 0.426 94 G N 2.023 110.836 108.800 0.022 0.000 2.420 94 G HA2 -0.309 3.649 3.960 -0.002 0.000 0.221 94 G HA3 -0.309 3.649 3.960 -0.002 0.000 0.221 94 G C 0.860 175.774 174.900 0.022 0.000 1.117 94 G CA 0.215 45.327 45.100 0.020 0.000 0.657 94 G HN 0.550 nan 8.290 nan 0.000 0.512 95 I N 1.315 121.902 120.570 0.028 0.000 2.235 95 I HA 0.483 4.651 4.170 -0.002 0.000 0.241 95 I C 1.385 177.523 176.117 0.035 0.000 1.085 95 I CA 1.491 62.811 61.300 0.033 0.000 1.378 95 I CB -0.204 37.821 38.000 0.042 0.000 1.076 95 I HN 0.788 nan 8.210 nan 0.000 0.415 96 A N -0.519 122.324 122.820 0.038 0.000 2.586 96 A HA 0.625 4.943 4.320 -0.002 0.000 0.291 96 A C -2.752 174.854 177.584 0.037 0.000 1.062 96 A CA -0.975 51.085 52.037 0.039 0.000 0.666 96 A CB 0.287 19.316 19.000 0.049 0.000 1.281 96 A HN -0.170 nan 8.150 nan 0.000 0.421 97 P HA 0.491 nan 4.420 nan 0.000 0.275 97 P C -0.934 176.384 177.300 0.030 0.000 1.270 97 P CA -0.285 62.832 63.100 0.028 0.000 0.791 97 P CB 0.565 32.279 31.700 0.025 0.000 1.089 98 V N 0.745 120.670 119.914 0.018 0.000 2.653 98 V HA 0.270 4.389 4.120 -0.002 0.000 0.298 98 V C -0.316 175.768 176.094 -0.017 0.000 1.097 98 V CA -0.749 61.557 62.300 0.009 0.000 0.908 98 V CB 1.678 33.515 31.823 0.023 0.000 1.024 98 V HN 0.435 nan 8.190 nan 0.000 0.435 99 R N 2.707 123.183 120.500 -0.040 0.000 2.500 99 R HA 0.820 5.159 4.340 -0.002 0.000 0.275 99 R C 0.028 176.270 176.300 -0.097 0.000 1.051 99 R CA -0.513 55.546 56.100 -0.067 0.000 1.088 99 R CB 1.506 31.753 30.300 -0.090 0.000 1.063 99 R HN 0.795 nan 8.270 nan 0.000 0.511 100 A N 1.840 124.602 122.820 -0.098 0.000 2.431 100 A HA 0.388 4.707 4.320 -0.002 0.000 0.318 100 A C -0.571 176.940 177.584 -0.121 0.000 1.330 100 A CA -0.689 51.275 52.037 -0.122 0.000 0.804 100 A CB 0.753 19.701 19.000 -0.087 0.000 1.135 100 A HN 0.352 nan 8.150 nan 0.000 0.483 101 V N 6.127 125.953 119.914 -0.148 0.000 2.320 101 V HA 0.289 4.408 4.120 -0.002 0.000 0.265 101 V C -1.736 174.291 176.094 -0.111 0.000 1.048 101 V CA -1.057 61.171 62.300 -0.121 0.000 0.865 101 V CB 0.741 32.490 31.823 -0.124 0.000 1.043 101 V HN 0.832 nan 8.190 nan 0.000 0.474 102 P HA 0.243 nan 4.420 nan 0.000 0.277 102 P C -0.775 176.516 177.300 -0.015 0.000 1.240 102 P CA -0.584 62.484 63.100 -0.053 0.000 0.798 102 P CB 0.943 32.628 31.700 -0.024 0.000 0.979 103 Q N 2.096 121.890 119.800 -0.009 0.000 2.288 103 Q HA 0.225 4.564 4.340 -0.002 0.000 0.254 103 Q C -1.767 174.308 176.000 0.125 0.000 0.932 103 Q CA -1.531 54.298 55.803 0.043 0.000 0.902 103 Q CB 0.234 28.967 28.738 -0.009 0.000 1.203 103 Q HN 0.387 nan 8.270 nan 0.000 0.415 104 P HA 0.109 nan 4.420 nan 0.000 0.268 104 P C 0.237 177.606 177.300 0.116 0.000 1.485 104 P CA 0.370 63.573 63.100 0.172 0.000 1.102 104 P CB 0.154 31.968 31.700 0.190 0.000 1.501 105 G N 2.217 111.094 108.800 0.128 0.000 3.685 105 G HA2 -0.164 3.794 3.960 -0.002 0.000 0.215 105 G HA3 -0.164 3.794 3.960 -0.002 0.000 0.215 105 G C -0.106 174.781 174.900 -0.022 0.000 0.987 105 G CA -0.507 44.613 45.100 0.033 0.000 0.884 105 G HN 0.352 nan 8.290 nan 0.000 0.406 106 Y N 2.583 122.884 120.300 0.000 0.000 3.096 106 Y HA 0.512 5.060 4.550 -0.002 0.000 0.377 106 Y C 0.627 176.539 175.900 0.021 0.000 1.107 106 Y CA 1.119 59.224 58.100 0.008 0.000 2.045 106 Y CB -0.032 38.434 38.460 0.009 0.000 2.203 106 Y HN 0.309 nan 8.280 nan 0.000 0.408 107 E N 1.126 121.358 120.200 0.052 0.000 3.786 107 E HA -0.050 4.299 4.350 -0.002 0.000 0.367 107 E C -1.050 175.562 176.600 0.021 0.000 1.072 107 E CA -0.572 55.856 56.400 0.046 0.000 0.852 107 E CB 0.662 30.403 29.700 0.069 0.000 1.231 107 E HN 0.372 nan 8.360 nan 0.000 0.510 108 E N 2.809 123.014 120.200 0.009 0.000 3.495 108 E HA -0.135 4.213 4.350 -0.002 0.000 0.272 108 E C 0.394 177.003 176.600 0.015 0.000 0.845 108 E CA 2.208 58.611 56.400 0.005 0.000 0.974 108 E CB -0.147 29.557 29.700 0.007 0.000 0.919 108 E HN 0.901 nan 8.360 nan 0.000 0.556 109 G N 3.792 112.599 108.800 0.012 0.000 2.181 109 G HA2 -0.139 3.820 3.960 -0.002 0.000 0.152 109 G HA3 -0.139 3.820 3.960 -0.002 0.000 0.152 109 G C -0.568 174.350 174.900 0.029 0.000 1.026 109 G CA 0.016 45.129 45.100 0.023 0.000 0.699 109 G HN 0.516 nan 8.290 nan 0.000 0.497 110 E N 0.241 120.442 120.200 0.002 0.000 2.317 110 E HA 0.645 4.994 4.350 -0.002 0.000 0.270 110 E C -2.365 174.191 176.600 -0.074 0.000 0.885 110 E CA -1.375 55.004 56.400 -0.035 0.000 0.760 110 E CB 2.680 32.366 29.700 -0.024 0.000 1.227 110 E HN 0.270 nan 8.360 nan 0.000 0.434 111 P HA 0.523 nan 4.420 nan 0.000 0.285 111 P C -0.623 176.665 177.300 -0.020 0.000 1.280 111 P CA -0.655 62.407 63.100 -0.063 0.000 0.862 111 P CB 1.331 32.996 31.700 -0.058 0.000 1.153 112 L N 1.312 122.553 121.223 0.029 0.000 2.334 112 L HA 0.450 4.788 4.340 -0.002 0.000 0.272 112 L C -2.090 174.589 176.870 -0.318 0.000 1.020 112 L CA -2.389 52.386 54.840 -0.108 0.000 0.812 112 L CB 1.645 43.534 42.059 -0.284 0.000 1.264 112 L HN 0.232 nan 8.230 nan 0.000 0.439 113 P HA -0.008 nan 4.420 nan 0.000 0.273 113 P C -0.088 176.798 177.300 -0.691 0.000 1.252 113 P CA 0.083 62.729 63.100 -0.756 0.000 0.809 113 P CB 0.653 32.160 31.700 -0.322 0.000 1.017 114 S N -1.881 113.506 115.700 -0.522 0.000 2.891 114 S HA 0.222 4.690 4.470 -0.002 0.000 0.247 114 S C 0.183 174.696 174.600 -0.145 0.000 1.063 114 S CA 0.634 58.699 58.200 -0.225 0.000 0.857 114 S CB -0.191 62.874 63.200 -0.225 0.000 0.800 114 S HN 0.647 nan 8.310 nan 0.000 0.540 115 S N -0.297 115.296 115.700 -0.177 0.000 2.547 115 S HA 0.442 4.911 4.470 -0.002 0.000 0.270 115 S C 0.441 174.960 174.600 -0.134 0.000 1.150 115 S CA -0.335 57.790 58.200 -0.126 0.000 0.850 115 S CB 0.834 63.989 63.200 -0.075 0.000 1.118 115 S HN 0.132 nan 8.310 nan 0.000 0.461 116 M N 2.187 121.716 119.600 -0.119 0.000 2.513 116 M HA -0.196 4.283 4.480 -0.002 0.000 0.256 116 M C 1.606 177.858 176.300 -0.080 0.000 1.061 116 M CA 3.036 58.267 55.300 -0.114 0.000 1.065 116 M CB -1.046 31.526 32.600 -0.046 0.000 1.279 116 M HN 1.110 nan 8.290 nan 0.000 0.453 117 A N -1.549 121.251 122.820 -0.032 0.000 2.476 117 A HA 0.599 4.917 4.320 -0.002 0.000 0.263 117 A C 1.489 179.065 177.584 -0.014 0.000 1.342 117 A CA 0.644 52.676 52.037 -0.008 0.000 0.926 117 A CB -0.970 18.047 19.000 0.028 0.000 1.019 117 A HN 0.636 nan 8.150 nan 0.000 0.515 118 A N -1.152 121.641 122.820 -0.045 0.000 1.969 118 A HA 0.228 4.547 4.320 -0.002 0.000 0.205 118 A C 1.909 179.492 177.584 -0.003 0.000 1.364 118 A CA 0.963 52.975 52.037 -0.043 0.000 0.756 118 A CB -0.821 18.112 19.000 -0.110 0.000 0.988 118 A HN 0.802 nan 8.150 nan 0.000 0.490 119 V N 0.876 120.776 119.914 -0.025 0.000 2.317 119 V HA -0.274 3.844 4.120 -0.002 0.000 0.251 119 V C 2.551 178.726 176.094 0.137 0.000 1.065 119 V CA 2.620 64.979 62.300 0.098 0.000 1.049 119 V CB -0.843 31.026 31.823 0.077 0.000 0.651 119 V HN 0.609 nan 8.190 nan 0.000 0.450 120 A N -0.420 122.441 122.820 0.068 0.000 2.194 120 A HA 0.048 4.367 4.320 -0.002 0.000 0.220 120 A C 2.083 179.710 177.584 0.072 0.000 1.162 120 A CA 1.665 53.738 52.037 0.059 0.000 0.674 120 A CB -0.793 18.223 19.000 0.027 0.000 0.789 120 A HN 1.084 nan 8.150 nan 0.000 0.470 121 A N -0.966 121.911 122.820 0.096 0.000 2.302 121 A HA 0.444 4.763 4.320 -0.002 0.000 0.219 121 A C 1.471 179.120 177.584 0.110 0.000 1.243 121 A CA 0.754 52.846 52.037 0.092 0.000 0.856 121 A CB -0.201 18.854 19.000 0.091 0.000 0.893 121 A HN 0.278 nan 8.150 nan 0.000 0.491 122 V N -1.001 118.991 119.914 0.130 0.000 2.602 122 V HA -0.096 4.023 4.120 -0.002 0.000 0.235 122 V C 2.052 178.182 176.094 0.060 0.000 1.087 122 V CA 1.037 63.413 62.300 0.128 0.000 1.117 122 V CB -0.861 31.094 31.823 0.221 0.000 0.820 122 V HN 0.537 nan 8.190 nan 0.000 0.490 123 Q N 0.291 120.127 119.800 0.059 0.000 2.515 123 Q HA 0.093 4.432 4.340 -0.002 0.000 0.212 123 Q C 2.097 178.090 176.000 -0.011 0.000 0.970 123 Q CA 0.894 56.702 55.803 0.010 0.000 0.941 123 Q CB -0.121 28.625 28.738 0.013 0.000 0.998 123 Q HN 0.668 nan 8.270 nan 0.000 0.518 124 A N 1.158 123.984 122.820 0.010 0.000 1.872 124 A HA -0.211 4.108 4.320 -0.002 0.000 0.214 124 A C 1.632 179.215 177.584 -0.003 0.000 1.187 124 A CA 1.711 53.752 52.037 0.007 0.000 0.614 124 A CB -0.405 18.613 19.000 0.029 0.000 0.826 124 A HN 0.331 nan 8.150 nan 0.000 0.442 125 D N -0.637 119.764 120.400 0.001 0.000 2.178 125 D HA 0.042 4.681 4.640 -0.002 0.000 0.202 125 D C 2.032 178.313 176.300 -0.031 0.000 0.974 125 D CA 1.159 55.155 54.000 -0.007 0.000 0.841 125 D CB -0.087 40.712 40.800 -0.002 0.000 0.953 125 D HN 0.361 nan 8.370 nan 0.000 0.478 126 A N -0.184 122.607 122.820 -0.049 0.000 1.883 126 A HA -0.152 4.167 4.320 -0.002 0.000 0.217 126 A C 2.334 179.871 177.584 -0.078 0.000 1.186 126 A CA 1.589 53.583 52.037 -0.072 0.000 0.624 126 A CB -0.809 18.137 19.000 -0.089 0.000 0.822 126 A HN 0.217 nan 8.150 nan 0.000 0.444 127 V N 0.266 120.126 119.914 -0.090 0.000 2.667 127 V HA -0.136 3.982 4.120 -0.002 0.000 0.252 127 V C 1.931 177.966 176.094 -0.098 0.000 1.065 127 V CA 1.386 63.613 62.300 -0.123 0.000 1.083 127 V CB -0.716 30.992 31.823 -0.191 0.000 0.692 127 V HN 0.562 nan 8.190 nan 0.000 0.468 128 I N -0.251 120.283 120.570 -0.060 0.000 3.605 128 I HA -0.013 4.156 4.170 -0.002 0.000 0.301 128 I C 2.262 178.364 176.117 -0.024 0.000 1.267 128 I CA 0.850 62.131 61.300 -0.031 0.000 1.236 128 I CB -0.375 37.634 38.000 0.015 0.000 1.010 128 I HN 0.193 nan 8.210 nan 0.000 0.491 129 R N -0.525 119.951 120.500 -0.039 0.000 2.383 129 R HA 0.087 4.425 4.340 -0.002 0.000 0.205 129 R C 1.935 178.213 176.300 -0.037 0.000 0.875 129 R CA 0.456 56.537 56.100 -0.032 0.000 1.039 129 R CB 0.445 30.723 30.300 -0.036 0.000 1.267 129 R HN 0.070 nan 8.270 nan 0.000 0.635 130 T N 0.483 115.006 114.554 -0.051 0.000 2.983 130 T HA -0.021 4.327 4.350 -0.002 0.000 0.250 130 T C 1.148 175.820 174.700 -0.045 0.000 1.037 130 T CA 0.677 62.747 62.100 -0.050 0.000 1.142 130 T CB 0.216 69.048 68.868 -0.061 0.000 0.876 130 T HN 0.063 nan 8.240 nan 0.000 0.455 131 Q N 0.726 120.491 119.800 -0.058 0.000 1.715 131 Q HA 0.126 4.465 4.340 -0.002 0.000 0.372 131 Q C 1.755 177.747 176.000 -0.014 0.000 0.998 131 Q CA 2.534 58.313 55.803 -0.040 0.000 0.894 131 Q CB -0.876 27.831 28.738 -0.052 0.000 0.947 131 Q HN 0.535 nan 8.270 nan 0.000 0.407 132 G N -1.112 107.680 108.800 -0.013 0.000 3.151 132 G HA2 -0.162 3.797 3.960 -0.002 0.000 0.197 132 G HA3 -0.162 3.797 3.960 -0.002 0.000 0.197 132 G C -0.527 174.373 174.900 -0.001 0.000 1.682 132 G CA 0.391 45.488 45.100 -0.005 0.000 1.205 132 G HN 0.723 nan 8.290 nan 0.000 0.510 133 D N -0.455 119.952 120.400 0.012 0.000 3.941 133 D HA 0.207 4.846 4.640 -0.002 0.000 0.254 133 D C -0.367 175.942 176.300 0.015 0.000 1.536 133 D CA -0.301 53.705 54.000 0.009 0.000 0.788 133 D CB -0.120 40.687 40.800 0.012 0.000 1.432 133 D HN 0.459 nan 8.370 nan 0.000 0.733 134 K N 1.649 122.079 120.400 0.051 0.000 2.207 134 K HA 0.603 4.921 4.320 -0.002 0.000 0.255 134 K C -2.839 173.797 176.600 0.059 0.000 0.941 134 K CA -1.604 54.719 56.287 0.060 0.000 0.825 134 K CB 1.726 34.278 32.500 0.086 0.000 1.119 134 K HN -0.175 nan 8.250 nan 0.000 0.430 135 P HA 0.280 nan 4.420 nan 0.000 0.274 135 P C -1.196 176.063 177.300 -0.069 0.000 1.231 135 P CA -0.216 62.752 63.100 -0.219 0.000 0.790 135 P CB 0.370 31.985 31.700 -0.142 0.000 0.951 136 F N -0.242 119.707 119.950 -0.002 0.000 2.715 136 F HA 0.821 5.347 4.527 -0.002 0.000 0.318 136 F C -0.785 175.034 175.800 0.031 0.000 1.141 136 F CA -1.396 56.608 58.000 0.007 0.000 0.950 136 F CB 0.729 39.724 39.000 -0.009 0.000 1.374 136 F HN 0.276 nan 8.300 nan 0.000 0.477 137 V N -1.648 118.453 119.914 0.311 0.000 3.232 137 V HA 0.921 5.039 4.120 -0.002 0.000 0.303 137 V C -1.566 174.635 176.094 0.178 0.000 1.311 137 V CA -1.031 61.404 62.300 0.225 0.000 1.061 137 V CB 1.259 33.204 31.823 0.204 0.000 1.085 137 V HN 0.958 nan 8.190 nan 0.000 0.447 138 V N -0.165 119.826 119.914 0.129 0.000 3.103 138 V HA 1.020 5.138 4.120 -0.002 0.000 0.318 138 V C 0.371 176.487 176.094 0.037 0.000 1.114 138 V CA -0.150 62.189 62.300 0.064 0.000 1.020 138 V CB 1.700 33.554 31.823 0.052 0.000 1.085 138 V HN 1.994 nan 8.190 nan 0.000 0.446 139 A N 0.830 123.657 122.820 0.012 0.000 2.730 139 A HA 0.660 4.978 4.320 -0.002 0.000 0.280 139 A C -0.055 177.556 177.584 0.046 0.000 1.307 139 A CA 0.151 52.201 52.037 0.021 0.000 0.933 139 A CB -0.056 18.971 19.000 0.043 0.000 1.431 139 A HN 1.233 nan 8.150 nan 0.000 0.601 140 G N -0.106 108.719 108.800 0.042 0.000 2.525 140 G HA2 0.591 4.550 3.960 -0.002 0.000 0.287 140 G HA3 0.591 4.550 3.960 -0.002 0.000 0.287 140 G C -0.332 174.687 174.900 0.198 0.000 1.350 140 G CA -0.107 45.045 45.100 0.086 0.000 1.039 140 G HN 1.224 nan 8.290 nan 0.000 0.513 141 H N -2.481 116.634 119.070 0.075 0.000 3.014 141 H HA 0.499 5.054 4.556 -0.002 0.000 0.337 141 H C 0.264 175.611 175.328 0.033 0.000 1.320 141 H CA 0.602 56.683 56.048 0.054 0.000 1.128 141 H CB 1.347 31.167 29.762 0.097 0.000 1.862 141 H HN 1.111 nan 8.280 nan 0.000 0.536 142 S N -0.019 115.089 115.700 -0.987 0.000 3.245 142 S HA -0.295 4.174 4.470 -0.002 0.000 0.631 142 S C 1.606 176.078 174.600 -0.212 0.000 2.821 142 S CA 1.951 59.783 58.200 -0.614 0.000 3.266 142 S CB -1.599 61.397 63.200 -0.340 0.000 0.314 142 S HN 1.561 nan 8.310 nan 0.000 1.621 143 A N 0.518 123.287 122.820 -0.084 0.000 2.019 143 A HA 0.148 4.467 4.320 -0.002 0.000 0.219 143 A C 2.375 179.973 177.584 0.023 0.000 1.164 143 A CA 2.242 54.285 52.037 0.011 0.000 0.644 143 A CB -1.488 17.539 19.000 0.046 0.000 0.805 143 A HN 1.762 nan 8.150 nan 0.000 0.449 144 G N -0.797 108.003 108.800 0.001 0.000 2.586 144 G HA2 0.097 4.056 3.960 -0.002 0.000 0.215 144 G HA3 0.097 4.056 3.960 -0.002 0.000 0.215 144 G C 1.364 176.272 174.900 0.014 0.000 1.128 144 G CA 0.895 46.005 45.100 0.017 0.000 0.774 144 G HN 0.787 nan 8.290 nan 0.000 0.543 145 A N -0.040 122.782 122.820 0.005 0.000 2.225 145 A HA 0.210 4.529 4.320 -0.002 0.000 0.215 145 A C 2.209 179.818 177.584 0.041 0.000 1.164 145 A CA 0.669 52.710 52.037 0.007 0.000 0.710 145 A CB -0.175 18.812 19.000 -0.021 0.000 0.780 145 A HN 0.413 nan 8.150 nan 0.000 0.473 146 L N -1.486 119.770 121.223 0.055 0.000 2.102 146 L HA -0.075 4.264 4.340 -0.002 0.000 0.202 146 L C 2.626 179.451 176.870 -0.075 0.000 1.076 146 L CA 0.650 55.515 54.840 0.042 0.000 0.761 146 L CB -0.360 41.708 42.059 0.015 0.000 0.921 146 L HN 0.275 nan 8.230 nan 0.000 0.444 147 M N -0.305 119.252 119.600 -0.073 0.000 2.159 147 M HA -0.130 4.349 4.480 -0.002 0.000 0.263 147 M C 2.509 178.788 176.300 -0.035 0.000 1.063 147 M CA 1.726 56.973 55.300 -0.088 0.000 1.110 147 M CB -1.344 31.240 32.600 -0.027 0.000 1.374 147 M HN 0.280 nan 8.290 nan 0.000 0.411 148 A N -1.060 121.764 122.820 0.007 0.000 2.019 148 A HA -0.203 4.116 4.320 -0.002 0.000 0.219 148 A C 2.091 179.717 177.584 0.069 0.000 1.164 148 A CA 1.239 53.289 52.037 0.023 0.000 0.644 148 A CB -0.893 18.119 19.000 0.020 0.000 0.805 148 A HN 0.514 nan 8.150 nan 0.000 0.449 149 Y N 0.024 120.290 120.300 -0.056 0.000 2.269 149 Y HA 0.186 4.735 4.550 -0.002 0.000 0.294 149 Y C 2.568 178.478 175.900 0.017 0.000 1.120 149 Y CA 0.697 58.788 58.100 -0.016 0.000 1.159 149 Y CB -0.462 38.006 38.460 0.014 0.000 1.024 149 Y HN 0.270 nan 8.280 nan 0.000 0.532 150 A N -0.055 122.748 122.820 -0.028 0.000 1.972 150 A HA -0.163 4.156 4.320 -0.002 0.000 0.219 150 A C 2.112 179.649 177.584 -0.079 0.000 1.169 150 A CA 1.646 53.619 52.037 -0.106 0.000 0.635 150 A CB -1.100 17.747 19.000 -0.256 0.000 0.810 150 A HN 0.502 nan 8.150 nan 0.000 0.446 151 L N -0.267 120.921 121.223 -0.058 0.000 2.046 151 L HA -0.041 4.297 4.340 -0.002 0.000 0.208 151 L C 2.647 179.503 176.870 -0.023 0.000 1.077 151 L CA 2.016 56.837 54.840 -0.031 0.000 0.747 151 L CB -0.679 41.367 42.059 -0.022 0.000 0.896 151 L HN 0.337 nan 8.230 nan 0.000 0.432 152 A N -2.161 120.632 122.820 -0.044 0.000 2.121 152 A HA -0.133 4.186 4.320 -0.002 0.000 0.218 152 A C 2.170 179.719 177.584 -0.059 0.000 1.154 152 A CA 1.886 53.902 52.037 -0.034 0.000 0.679 152 A CB -0.862 18.107 19.000 -0.050 0.000 0.795 152 A HN 0.506 nan 8.150 nan 0.000 0.458 153 T N -0.650 113.849 114.554 -0.092 0.000 2.770 153 T HA -0.078 4.271 4.350 -0.002 0.000 0.258 153 T C 1.893 176.588 174.700 -0.008 0.000 1.039 153 T CA 1.551 63.612 62.100 -0.063 0.000 1.143 153 T CB -0.185 68.654 68.868 -0.048 0.000 0.866 153 T HN 0.567 nan 8.240 nan 0.000 0.428 154 E N 0.689 120.892 120.200 0.006 0.000 2.204 154 E HA -0.022 4.327 4.350 -0.002 0.000 0.195 154 E C 1.894 178.515 176.600 0.034 0.000 0.990 154 E CA 0.470 56.884 56.400 0.023 0.000 0.821 154 E CB -0.390 29.326 29.700 0.026 0.000 0.750 154 E HN 0.194 nan 8.360 nan 0.000 0.477 155 L N 0.149 121.396 121.223 0.040 0.000 2.156 155 L HA -0.068 4.271 4.340 -0.002 0.000 0.208 155 L C 2.121 179.038 176.870 0.077 0.000 1.095 155 L CA 0.942 55.828 54.840 0.076 0.000 0.770 155 L CB -0.848 41.271 42.059 0.100 0.000 0.914 155 L HN 0.331 nan 8.230 nan 0.000 0.439 156 L N 0.704 121.952 121.223 0.043 0.000 2.017 156 L HA -0.201 4.138 4.340 -0.002 0.000 0.208 156 L C 2.148 179.030 176.870 0.019 0.000 1.073 156 L CA 2.121 56.978 54.840 0.029 0.000 0.745 156 L CB -0.497 41.565 42.059 0.006 0.000 0.894 156 L HN 0.450 nan 8.230 nan 0.000 0.432 157 D N -1.595 118.814 120.400 0.016 0.000 2.389 157 D HA -0.144 4.495 4.640 -0.002 0.000 0.206 157 D C 2.095 178.398 176.300 0.004 0.000 1.055 157 D CA 0.228 54.232 54.000 0.006 0.000 0.856 157 D CB -0.147 40.656 40.800 0.005 0.000 0.957 157 D HN 0.350 nan 8.370 nan 0.000 0.509 158 R N 1.262 121.773 120.500 0.019 0.000 2.091 158 R HA -0.079 4.260 4.340 -0.002 0.000 0.238 158 R C 1.269 177.562 176.300 -0.011 0.000 1.136 158 R CA 2.424 58.536 56.100 0.019 0.000 0.959 158 R CB -0.248 30.080 30.300 0.047 0.000 0.856 158 R HN 0.241 nan 8.270 nan 0.000 0.437 159 G N -1.305 107.479 108.800 -0.027 0.000 2.507 159 G HA2 -0.044 3.914 3.960 -0.002 0.000 0.225 159 G HA3 -0.044 3.914 3.960 -0.002 0.000 0.225 159 G C -1.067 173.653 174.900 -0.302 0.000 1.078 159 G CA -0.199 44.813 45.100 -0.147 0.000 0.939 159 G HN 0.489 nan 8.290 nan 0.000 0.538 160 H N -0.085 119.003 119.070 0.030 0.000 3.022 160 H HA 0.275 4.830 4.556 -0.002 0.000 0.307 160 H C -2.921 172.432 175.328 0.040 0.000 1.490 160 H CA -0.997 55.076 56.048 0.041 0.000 1.584 160 H CB 1.880 31.693 29.762 0.085 0.000 2.045 160 H HN 0.189 nan 8.280 nan 0.000 0.672 161 P HA 0.084 nan 4.420 nan 0.000 0.275 161 P C -2.008 175.282 177.300 -0.017 0.000 1.227 161 P CA -0.921 62.207 63.100 0.047 0.000 0.781 161 P CB 0.830 32.536 31.700 0.011 0.000 0.906 162 P HA 0.216 nan 4.420 nan 0.000 0.321 162 P C 0.803 178.022 177.300 -0.135 0.000 1.338 162 P CA 0.043 63.098 63.100 -0.076 0.000 0.764 162 P CB 0.539 32.284 31.700 0.075 0.000 1.641 163 R N -2.317 118.138 120.500 -0.075 0.000 2.635 163 R HA 0.394 4.733 4.340 -0.002 0.000 0.241 163 R C 0.085 176.405 176.300 0.034 0.000 0.941 163 R CA 0.535 56.598 56.100 -0.062 0.000 1.014 163 R CB 0.539 30.771 30.300 -0.113 0.000 1.517 163 R HN 0.674 nan 8.270 nan 0.000 0.594 164 G N 1.281 110.167 108.800 0.143 0.000 2.046 164 G HA2 0.159 4.118 3.960 -0.002 0.000 0.245 164 G HA3 0.159 4.118 3.960 -0.002 0.000 0.245 164 G C -0.750 174.367 174.900 0.361 0.000 1.723 164 G CA -0.357 44.946 45.100 0.339 0.000 0.909 164 G HN 0.080 nan 8.290 nan 0.000 0.737 165 V N -0.332 119.719 119.914 0.229 0.000 2.997 165 V HA 0.909 5.027 4.120 -0.002 0.000 0.311 165 V C 0.008 176.006 176.094 -0.159 0.000 1.066 165 V CA -0.926 61.412 62.300 0.062 0.000 1.039 165 V CB 1.885 33.734 31.823 0.043 0.000 1.081 165 V HN 1.124 nan 8.190 nan 0.000 0.467 166 V N 4.206 124.005 119.914 -0.191 0.000 2.568 166 V HA 0.365 4.483 4.120 -0.002 0.000 0.276 166 V C -0.180 175.793 176.094 -0.201 0.000 1.002 166 V CA -0.230 61.873 62.300 -0.329 0.000 0.879 166 V CB 0.904 32.522 31.823 -0.342 0.000 1.040 166 V HN 0.859 nan 8.190 nan 0.000 0.457 167 L N 4.856 125.943 121.223 -0.227 0.000 2.453 167 L HA 0.542 4.881 4.340 -0.002 0.000 0.261 167 L C -0.227 176.557 176.870 -0.144 0.000 1.179 167 L CA -0.091 54.642 54.840 -0.177 0.000 0.813 167 L CB 0.814 42.721 42.059 -0.253 0.000 1.110 167 L HN 0.462 nan 8.230 nan 0.000 0.466 168 I N 0.922 121.447 120.570 -0.074 0.000 2.560 168 I HA 0.264 4.433 4.170 -0.002 0.000 0.278 168 I C -1.478 174.625 176.117 -0.023 0.000 1.089 168 I CA -0.670 60.615 61.300 -0.025 0.000 1.086 168 I CB 1.339 39.383 38.000 0.073 0.000 1.202 168 I HN 0.609 nan 8.210 nan 0.000 0.471 169 D N 2.869 123.216 120.400 -0.087 0.000 7.535 169 D HA -0.090 4.549 4.640 -0.002 0.000 0.259 169 D C -0.867 175.349 176.300 -0.139 0.000 2.071 169 D CA 0.827 54.752 54.000 -0.125 0.000 1.897 169 D CB 0.230 40.951 40.800 -0.133 0.000 0.821 169 D HN 0.304 nan 8.370 nan 0.000 0.521 170 V N 2.640 122.451 119.914 -0.171 0.000 3.216 170 V HA 0.748 4.867 4.120 -0.002 0.000 0.302 170 V C -1.660 174.300 176.094 -0.223 0.000 1.286 170 V CA -0.630 61.624 62.300 -0.075 0.000 1.048 170 V CB 2.298 34.143 31.823 0.035 0.000 1.081 170 V HN 0.606 nan 8.190 nan 0.000 0.442 171 Y N 3.910 124.247 120.300 0.063 0.000 2.532 171 Y HA 0.385 4.934 4.550 -0.002 0.000 0.318 171 Y C -2.204 173.713 175.900 0.028 0.000 1.138 171 Y CA -1.152 56.967 58.100 0.032 0.000 1.306 171 Y CB 1.302 39.781 38.460 0.032 0.000 1.106 171 Y HN 0.543 nan 8.280 nan 0.000 0.588 172 P HA 0.260 nan 4.420 nan 0.000 0.274 172 P C -2.616 174.672 177.300 -0.021 0.000 1.231 172 P CA -1.180 61.899 63.100 -0.035 0.000 0.790 172 P CB 0.978 32.378 31.700 -0.501 0.000 0.951 173 P HA 0.128 nan 4.420 nan 0.000 0.271 173 P C 0.481 177.730 177.300 -0.086 0.000 1.244 173 P CA 0.659 63.760 63.100 0.001 0.000 0.793 173 P CB -0.079 31.643 31.700 0.036 0.000 0.984 174 G N -0.124 108.639 108.800 -0.061 0.000 2.333 174 G HA2 -0.236 3.723 3.960 -0.002 0.000 0.296 174 G HA3 -0.236 3.723 3.960 -0.002 0.000 0.296 174 G C 0.254 175.068 174.900 -0.143 0.000 1.059 174 G CA 0.551 45.582 45.100 -0.115 0.000 1.050 174 G HN 0.714 nan 8.290 nan 0.000 0.508 175 H N -1.051 117.965 119.070 -0.088 0.000 5.185 175 H HA 0.224 4.779 4.556 -0.002 0.000 0.090 175 H C 0.177 175.491 175.328 -0.023 0.000 1.301 175 H CA 0.524 56.524 56.048 -0.080 0.000 0.627 175 H CB 0.055 29.744 29.762 -0.121 0.000 1.516 175 H HN 0.219 nan 8.280 nan 0.000 0.102 176 Q N 2.554 122.452 119.800 0.164 0.000 2.456 176 Q HA 0.217 4.556 4.340 -0.002 0.000 0.234 176 Q C -0.048 175.998 176.000 0.077 0.000 1.061 176 Q CA -0.033 55.825 55.803 0.091 0.000 0.896 176 Q CB 0.610 29.401 28.738 0.088 0.000 1.233 176 Q HN 0.354 nan 8.270 nan 0.000 0.506 177 D N 1.192 121.629 120.400 0.061 0.000 2.371 177 D HA -0.059 4.580 4.640 -0.002 0.000 0.221 177 D C 0.739 177.066 176.300 0.046 0.000 0.986 177 D CA 0.622 54.652 54.000 0.049 0.000 0.899 177 D CB 0.667 41.492 40.800 0.041 0.000 0.902 177 D HN 0.548 nan 8.370 nan 0.000 0.530 178 A N 0.605 123.449 122.820 0.040 0.000 1.919 178 A HA -0.002 4.317 4.320 -0.002 0.000 0.211 178 A C 2.094 179.695 177.584 0.029 0.000 1.310 178 A CA 0.198 52.256 52.037 0.035 0.000 0.651 178 A CB -0.201 18.810 19.000 0.020 0.000 0.996 178 A HN -0.035 nan 8.150 nan 0.000 0.479 179 M N 1.043 120.628 119.600 -0.025 0.000 2.089 179 M HA -0.230 4.249 4.480 -0.002 0.000 0.257 179 M C 1.933 178.187 176.300 -0.076 0.000 1.071 179 M CA 1.890 57.130 55.300 -0.100 0.000 1.096 179 M CB -1.992 30.455 32.600 -0.255 0.000 1.330 179 M HN 0.727 nan 8.290 nan 0.000 0.403 180 N N 0.307 118.928 118.700 -0.132 0.000 2.048 180 N HA -0.215 4.524 4.740 -0.002 0.000 0.197 180 N C 1.526 177.049 175.510 0.021 0.000 1.048 180 N CA 2.486 55.487 53.050 -0.081 0.000 0.887 180 N CB -0.133 38.349 38.487 -0.009 0.000 1.081 180 N HN 0.335 nan 8.380 nan 0.000 0.512 181 A N -0.733 122.125 122.820 0.063 0.000 2.186 181 A HA -0.161 4.158 4.320 -0.002 0.000 0.219 181 A C 1.811 179.458 177.584 0.104 0.000 1.159 181 A CA 1.077 53.158 52.037 0.073 0.000 0.680 181 A CB -1.169 17.876 19.000 0.074 0.000 0.787 181 A HN 0.799 nan 8.150 nan 0.000 0.467 182 W N -0.116 121.154 121.300 -0.051 0.000 2.467 182 W HA 0.009 4.668 4.660 -0.001 0.000 0.275 182 W C 1.565 178.047 176.519 -0.061 0.000 1.239 182 W CA 1.348 58.663 57.345 -0.050 0.000 1.266 182 W CB -0.034 29.393 29.460 -0.055 0.000 1.112 182 W HN 0.254 nan 8.180 nan 0.000 0.576 183 L N 0.046 121.285 121.223 0.026 0.000 2.209 183 L HA -0.075 4.264 4.340 -0.002 0.000 0.207 183 L C 2.335 179.155 176.870 -0.083 0.000 1.094 183 L CA 1.217 56.009 54.840 -0.080 0.000 0.790 183 L CB -0.666 41.399 42.059 0.011 0.000 0.932 183 L HN -0.135 nan 8.230 nan 0.000 0.447 184 E N 0.945 121.115 120.200 -0.050 0.000 2.153 184 E HA -0.235 4.114 4.350 -0.002 0.000 0.194 184 E C 1.858 178.398 176.600 -0.101 0.000 0.988 184 E CA 1.324 57.701 56.400 -0.038 0.000 0.811 184 E CB 0.051 29.743 29.700 -0.013 0.000 0.746 184 E HN 0.418 nan 8.360 nan 0.000 0.466 185 E N -0.215 119.889 120.200 -0.160 0.000 2.153 185 E HA -0.150 4.198 4.350 -0.002 0.000 0.194 185 E C 1.837 178.288 176.600 -0.247 0.000 0.988 185 E CA 0.674 56.948 56.400 -0.210 0.000 0.811 185 E CB -0.115 29.428 29.700 -0.262 0.000 0.746 185 E HN 0.242 nan 8.360 nan 0.000 0.466 186 L N 0.909 121.967 121.223 -0.275 0.000 2.179 186 L HA -0.063 4.276 4.340 -0.002 0.000 0.208 186 L C 1.901 178.669 176.870 -0.170 0.000 1.096 186 L CA 1.533 56.213 54.840 -0.266 0.000 0.779 186 L CB -0.738 41.138 42.059 -0.305 0.000 0.922 186 L HN 0.128 nan 8.230 nan 0.000 0.443 187 T N 0.366 114.924 114.554 0.007 0.000 2.849 187 T HA -0.118 4.231 4.350 -0.002 0.000 0.270 187 T C 1.759 176.477 174.700 0.030 0.000 1.066 187 T CA 1.242 63.434 62.100 0.154 0.000 1.130 187 T CB -0.077 68.920 68.868 0.215 0.000 0.864 187 T HN 0.492 nan 8.240 nan 0.000 0.481 188 A N 1.210 123.929 122.820 -0.170 0.000 2.030 188 A HA 0.048 4.366 4.320 -0.002 0.000 0.215 188 A C 2.542 180.029 177.584 -0.161 0.000 1.164 188 A CA 1.443 53.290 52.037 -0.318 0.000 0.697 188 A CB -0.616 18.077 19.000 -0.511 0.000 0.827 188 A HN 0.579 nan 8.150 nan 0.000 0.457 189 T N -2.475 111.990 114.554 -0.149 0.000 2.937 189 T HA 0.150 4.499 4.350 -0.002 0.000 0.260 189 T C 0.859 175.508 174.700 -0.085 0.000 1.051 189 T CA 0.541 62.569 62.100 -0.120 0.000 1.141 189 T CB -0.386 68.386 68.868 -0.160 0.000 0.879 189 T HN 0.171 nan 8.240 nan 0.000 0.459 190 L N 1.712 122.839 121.223 -0.159 0.000 2.387 190 L HA 0.433 4.772 4.340 -0.002 0.000 0.267 190 L C -0.724 176.149 176.870 0.005 0.000 1.197 190 L CA -0.789 53.930 54.840 -0.202 0.000 1.070 190 L CB -0.083 41.636 42.059 -0.566 0.000 1.349 190 L HN 0.273 nan 8.230 nan 0.000 0.422 191 F N 2.961 122.861 119.950 -0.083 0.000 2.664 191 F HA 0.337 4.862 4.527 -0.002 0.000 0.322 191 F C 0.173 175.965 175.800 -0.014 0.000 1.324 191 F CA -1.266 56.733 58.000 -0.002 0.000 1.154 191 F CB 0.009 39.044 39.000 0.058 0.000 1.236 191 F HN 0.336 nan 8.300 nan 0.000 0.532 192 D N 1.914 122.209 120.400 -0.175 0.000 2.313 192 D HA 0.127 4.766 4.640 -0.002 0.000 0.247 192 D C 0.498 176.595 176.300 -0.338 0.000 1.094 192 D CA -0.483 53.390 54.000 -0.212 0.000 0.925 192 D CB 0.958 41.683 40.800 -0.126 0.000 1.188 192 D HN 0.085 nan 8.370 nan 0.000 0.430 193 R N 1.397 121.719 120.500 -0.296 0.000 2.740 193 R HA -0.050 4.289 4.340 -0.002 0.000 0.263 193 R C 0.524 176.692 176.300 -0.220 0.000 0.997 193 R CA 0.507 56.435 56.100 -0.286 0.000 1.108 193 R CB 0.318 30.508 30.300 -0.184 0.000 0.969 193 R HN 0.610 nan 8.270 nan 0.000 0.431 194 E N 0.172 120.243 120.200 -0.214 0.000 2.320 194 E HA 0.122 4.470 4.350 -0.002 0.000 0.264 194 E C 0.515 177.007 176.600 -0.180 0.000 0.923 194 E CA -0.565 55.733 56.400 -0.169 0.000 0.796 194 E CB 0.930 30.536 29.700 -0.156 0.000 1.262 194 E HN 0.585 nan 8.360 nan 0.000 0.428 195 T N -1.391 113.033 114.554 -0.217 0.000 3.025 195 T HA 0.010 4.359 4.350 -0.002 0.000 0.270 195 T C 0.620 175.184 174.700 -0.227 0.000 1.126 195 T CA 0.627 62.599 62.100 -0.214 0.000 1.105 195 T CB -0.186 68.562 68.868 -0.199 0.000 0.884 195 T HN 0.217 nan 8.240 nan 0.000 0.522 196 V N 1.305 121.057 119.914 -0.269 0.000 2.823 196 V HA 0.486 4.605 4.120 -0.002 0.000 0.312 196 V C -0.012 176.018 176.094 -0.106 0.000 1.072 196 V CA -1.426 60.769 62.300 -0.174 0.000 0.937 196 V CB 2.249 33.962 31.823 -0.182 0.000 1.013 196 V HN 0.329 nan 8.190 nan 0.000 0.430 197 R N 3.326 123.791 120.500 -0.058 0.000 2.641 197 R HA 0.431 4.769 4.340 -0.002 0.000 0.269 197 R C -0.542 175.755 176.300 -0.005 0.000 1.074 197 R CA -0.189 55.893 56.100 -0.030 0.000 1.133 197 R CB 0.421 30.711 30.300 -0.016 0.000 1.029 197 R HN 0.576 nan 8.270 nan 0.000 0.488 198 M N 3.418 123.026 119.600 0.013 0.000 2.901 198 M HA 0.123 4.602 4.480 -0.002 0.000 0.294 198 M C -0.409 175.896 176.300 0.008 0.000 1.255 198 M CA -0.357 54.956 55.300 0.022 0.000 1.274 198 M CB 0.339 32.969 32.600 0.049 0.000 1.173 198 M HN 0.577 nan 8.290 nan 0.000 0.525 199 D N 1.106 121.508 120.400 0.003 0.000 2.451 199 D HA 0.051 4.690 4.640 -0.002 0.000 0.259 199 D C -0.038 176.250 176.300 -0.020 0.000 1.201 199 D CA -0.487 53.509 54.000 -0.006 0.000 1.028 199 D CB 0.798 41.596 40.800 -0.003 0.000 1.095 199 D HN 0.517 nan 8.370 nan 0.000 0.539 200 D N -0.793 119.595 120.400 -0.020 0.000 2.789 200 D HA -0.069 4.570 4.640 -0.002 0.000 0.249 200 D C 0.085 176.360 176.300 -0.042 0.000 1.290 200 D CA 0.230 54.214 54.000 -0.027 0.000 0.989 200 D CB -0.261 40.529 40.800 -0.017 0.000 1.145 200 D HN 0.243 nan 8.370 nan 0.000 0.449 201 T N -0.331 114.185 114.554 -0.063 0.000 3.304 201 T HA 0.057 4.406 4.350 -0.002 0.000 0.269 201 T C 1.554 176.144 174.700 -0.184 0.000 0.895 201 T CA -0.352 61.680 62.100 -0.113 0.000 0.948 201 T CB 0.404 69.201 68.868 -0.119 0.000 1.242 201 T HN 0.127 nan 8.240 nan 0.000 0.522 202 R N 0.904 121.332 120.500 -0.119 0.000 2.323 202 R HA 0.343 4.681 4.340 -0.002 0.000 0.198 202 R C 1.561 177.865 176.300 0.007 0.000 0.988 202 R CA 0.436 56.503 56.100 -0.054 0.000 1.041 202 R CB -0.010 30.378 30.300 0.146 0.000 0.926 202 R HN 0.317 nan 8.270 nan 0.000 0.476 203 L N -0.303 120.891 121.223 -0.048 0.000 2.362 203 L HA -0.019 4.320 4.340 -0.002 0.000 0.204 203 L C 2.128 178.978 176.870 -0.033 0.000 1.060 203 L CA 0.912 55.728 54.840 -0.041 0.000 0.827 203 L CB -0.104 41.912 42.059 -0.073 0.000 1.027 203 L HN 0.203 nan 8.230 nan 0.000 0.474 204 T N -2.385 112.142 114.554 -0.046 0.000 3.077 204 T HA -0.068 4.280 4.350 -0.002 0.000 0.269 204 T C 1.504 176.194 174.700 -0.017 0.000 1.146 204 T CA 0.929 63.015 62.100 -0.024 0.000 1.091 204 T CB -0.110 68.749 68.868 -0.015 0.000 0.892 204 T HN 0.299 nan 8.240 nan 0.000 0.533 205 A N 0.788 123.579 122.820 -0.048 0.000 1.997 205 A HA 0.431 4.750 4.320 -0.002 0.000 0.212 205 A C 2.072 179.643 177.584 -0.021 0.000 1.178 205 A CA 0.414 52.417 52.037 -0.057 0.000 0.698 205 A CB -0.516 18.404 19.000 -0.134 0.000 0.842 205 A HN 0.417 nan 8.150 nan 0.000 0.458 206 L N 0.449 121.686 121.223 0.024 0.000 2.017 206 L HA 0.012 4.351 4.340 -0.002 0.000 0.208 206 L C 2.150 179.059 176.870 0.065 0.000 1.073 206 L CA 2.476 57.345 54.840 0.048 0.000 0.745 206 L CB -0.967 41.136 42.059 0.074 0.000 0.894 206 L HN 0.259 nan 8.230 nan 0.000 0.432 207 G N -1.836 106.991 108.800 0.045 0.000 2.848 207 G HA2 0.081 4.040 3.960 -0.002 0.000 0.208 207 G HA3 0.081 4.040 3.960 -0.002 0.000 0.208 207 G C 1.362 176.311 174.900 0.082 0.000 1.152 207 G CA 0.567 45.693 45.100 0.043 0.000 0.789 207 G HN 0.637 nan 8.290 nan 0.000 0.531 208 A N 0.038 122.931 122.820 0.122 0.000 1.911 208 A HA 0.241 4.559 4.320 -0.002 0.000 0.212 208 A C 1.904 179.657 177.584 0.281 0.000 1.189 208 A CA 0.547 52.694 52.037 0.182 0.000 0.639 208 A CB -0.258 18.860 19.000 0.197 0.000 0.839 208 A HN 0.270 nan 8.150 nan 0.000 0.449 209 Y N 0.501 120.820 120.300 0.031 0.000 2.583 209 Y HA -0.020 4.529 4.550 -0.002 0.000 0.293 209 Y C 1.834 177.756 175.900 0.036 0.000 1.157 209 Y CA 0.212 58.330 58.100 0.029 0.000 1.315 209 Y CB -0.726 37.753 38.460 0.032 0.000 1.021 209 Y HN 0.590 nan 8.280 nan 0.000 0.536 210 D N 0.128 120.633 120.400 0.175 0.000 2.117 210 D HA -0.209 4.429 4.640 -0.002 0.000 0.197 210 D C 2.352 178.703 176.300 0.085 0.000 0.987 210 D CA 1.126 55.195 54.000 0.115 0.000 0.829 210 D CB 0.209 41.063 40.800 0.090 0.000 0.961 210 D HN -0.013 nan 8.370 nan 0.000 0.460 211 R N 0.122 120.664 120.500 0.070 0.000 2.115 211 R HA 0.026 4.364 4.340 -0.002 0.000 0.230 211 R C 2.033 178.352 176.300 0.032 0.000 1.111 211 R CA 1.074 57.202 56.100 0.047 0.000 0.976 211 R CB -0.616 29.706 30.300 0.037 0.000 0.870 211 R HN 0.320 nan 8.270 nan 0.000 0.445 212 L N -0.108 121.118 121.223 0.006 0.000 2.023 212 L HA -0.071 4.268 4.340 -0.002 0.000 0.205 212 L C 2.161 179.049 176.870 0.030 0.000 1.073 212 L CA 1.812 56.629 54.840 -0.038 0.000 0.745 212 L CB -0.878 41.061 42.059 -0.200 0.000 0.900 212 L HN 0.355 nan 8.230 nan 0.000 0.435 213 T N -3.135 111.453 114.554 0.057 0.000 3.155 213 T HA -0.040 4.309 4.350 -0.002 0.000 0.264 213 T C 1.533 176.320 174.700 0.145 0.000 1.160 213 T CA 0.776 62.946 62.100 0.117 0.000 1.075 213 T CB -0.381 68.559 68.868 0.120 0.000 0.921 213 T HN 0.410 nan 8.240 nan 0.000 0.533 214 G N 0.045 108.910 108.800 0.109 0.000 2.986 214 G HA2 0.117 4.076 3.960 -0.002 0.000 0.213 214 G HA3 0.117 4.076 3.960 -0.002 0.000 0.213 214 G C 1.491 176.444 174.900 0.089 0.000 1.156 214 G CA -0.227 44.929 45.100 0.093 0.000 0.763 214 G HN 0.441 nan 8.290 nan 0.000 0.547 215 Q N -1.137 118.730 119.800 0.113 0.000 2.280 215 Q HA 0.098 4.437 4.340 -0.002 0.000 0.228 215 Q C 0.072 176.162 176.000 0.149 0.000 0.857 215 Q CA -0.610 55.253 55.803 0.099 0.000 0.939 215 Q CB 0.801 29.585 28.738 0.077 0.000 1.114 215 Q HN 0.493 nan 8.270 nan 0.000 0.514 216 W N 2.573 123.883 121.300 0.017 0.000 2.202 216 W HA 0.237 4.896 4.660 -0.002 0.000 0.332 216 W C -0.240 176.301 176.519 0.035 0.000 1.263 216 W CA 0.211 57.578 57.345 0.036 0.000 1.223 216 W CB 0.666 30.160 29.460 0.056 0.000 1.128 216 W HN -0.249 nan 8.180 nan 0.000 0.573 217 R N 6.165 126.161 120.500 -0.840 0.000 2.512 217 R HA 0.255 4.594 4.340 -0.002 0.000 0.291 217 R C -2.413 173.171 176.300 -1.194 0.000 1.097 217 R CA -1.914 53.706 56.100 -0.799 0.000 0.940 217 R CB 1.072 31.147 30.300 -0.375 0.000 1.198 217 R HN 0.415 nan 8.270 nan 0.000 0.429 218 P HA 0.105 nan 4.420 nan 0.000 0.267 218 P C -0.363 176.964 177.300 0.044 0.000 1.201 218 P CA -0.295 62.496 63.100 -0.516 0.000 0.775 218 P CB 1.013 32.684 31.700 -0.048 0.000 0.854 219 R N 0.525 121.221 120.500 0.328 0.000 2.828 219 R HA 0.317 4.655 4.340 -0.002 0.000 0.264 219 R C -0.114 176.294 176.300 0.181 0.000 1.022 219 R CA -0.596 55.641 56.100 0.227 0.000 1.021 219 R CB 1.038 31.436 30.300 0.163 0.000 1.163 219 R HN 0.419 nan 8.270 nan 0.000 0.494 220 E N 0.825 120.958 120.200 -0.113 0.000 2.081 220 E HA 0.171 4.519 4.350 -0.002 0.000 0.281 220 E C -0.574 175.886 176.600 -0.233 0.000 0.986 220 E CA -0.206 55.905 56.400 -0.482 0.000 0.796 220 E CB 1.730 31.157 29.700 -0.455 0.000 1.085 220 E HN 0.440 nan 8.360 nan 0.000 0.398 221 T N 0.974 115.414 114.554 -0.190 0.000 2.819 221 T HA 0.665 5.014 4.350 -0.002 0.000 0.271 221 T C -0.013 174.653 174.700 -0.057 0.000 0.986 221 T CA -0.529 61.530 62.100 -0.067 0.000 0.989 221 T CB 1.306 70.168 68.868 -0.010 0.000 1.396 221 T HN 0.495 nan 8.240 nan 0.000 0.597 222 G N 1.686 110.480 108.800 -0.009 0.000 4.412 222 G HA2 0.555 4.514 3.960 -0.002 0.000 0.262 222 G HA3 0.555 4.514 3.960 -0.002 0.000 0.262 222 G C -1.099 173.823 174.900 0.036 0.000 1.142 222 G CA -0.298 44.808 45.100 0.010 0.000 0.783 222 G HN 0.560 nan 8.290 nan 0.000 0.533 223 L N 0.907 122.171 121.223 0.068 0.000 2.333 223 L HA 0.599 4.938 4.340 -0.002 0.000 0.263 223 L C -1.884 175.067 176.870 0.135 0.000 1.014 223 L CA -2.313 52.578 54.840 0.085 0.000 0.820 223 L CB 2.786 44.892 42.059 0.078 0.000 1.352 223 L HN 0.093 nan 8.230 nan 0.000 0.421 224 P HA 0.087 nan 4.420 nan 0.000 0.264 224 P C -0.677 176.825 177.300 0.335 0.000 1.229 224 P CA -0.030 63.239 63.100 0.282 0.000 0.780 224 P CB 0.223 32.100 31.700 0.295 0.000 0.808 225 T N 1.458 116.140 114.554 0.214 0.000 2.944 225 T HA 0.687 5.035 4.350 -0.002 0.000 0.284 225 T C -0.380 174.258 174.700 -0.104 0.000 1.010 225 T CA -0.951 61.158 62.100 0.015 0.000 1.025 225 T CB 1.715 70.537 68.868 -0.077 0.000 1.079 225 T HN 0.324 nan 8.240 nan 0.000 0.516 226 L N 1.215 122.225 121.223 -0.354 0.000 2.710 226 L HA 0.490 4.829 4.340 -0.002 0.000 0.262 226 L C -1.525 175.101 176.870 -0.407 0.000 0.940 226 L CA -0.533 54.035 54.840 -0.453 0.000 0.944 226 L CB 1.203 42.675 42.059 -0.979 0.000 1.348 226 L HN 0.765 nan 8.230 nan 0.000 0.425 227 L N 4.526 125.561 121.223 -0.315 0.000 2.416 227 L HA 0.751 5.090 4.340 -0.002 0.000 0.262 227 L C -0.468 176.269 176.870 -0.221 0.000 1.093 227 L CA -1.079 53.597 54.840 -0.273 0.000 0.801 227 L CB 1.762 43.669 42.059 -0.253 0.000 1.191 227 L HN 0.391 nan 8.230 nan 0.000 0.459 228 V N -0.039 119.758 119.914 -0.194 0.000 2.564 228 V HA 0.117 4.236 4.120 -0.002 0.000 0.259 228 V C 0.219 176.226 176.094 -0.146 0.000 0.936 228 V CA -0.683 61.495 62.300 -0.202 0.000 0.867 228 V CB 0.663 32.358 31.823 -0.214 0.000 1.076 228 V HN 0.900 nan 8.190 nan 0.000 0.476 229 S N 2.641 118.269 115.700 -0.120 0.000 2.592 229 S HA 0.643 5.112 4.470 -0.002 0.000 0.256 229 S C 0.616 175.209 174.600 -0.011 0.000 1.369 229 S CA 0.380 58.545 58.200 -0.059 0.000 0.984 229 S CB 1.294 64.459 63.200 -0.058 0.000 0.919 229 S HN 1.262 nan 8.310 nan 0.000 0.576 230 A N 0.770 123.644 122.820 0.090 0.000 2.450 230 A HA 0.830 5.149 4.320 -0.002 0.000 0.281 230 A C 0.959 178.631 177.584 0.148 0.000 1.372 230 A CA -0.215 51.889 52.037 0.113 0.000 0.886 230 A CB -0.230 18.863 19.000 0.155 0.000 1.462 230 A HN 1.217 nan 8.150 nan 0.000 0.514 231 G N -1.446 107.418 108.800 0.106 0.000 2.667 231 G HA2 0.367 4.326 3.960 -0.002 0.000 0.209 231 G HA3 0.367 4.326 3.960 -0.002 0.000 0.209 231 G C -0.170 174.764 174.900 0.055 0.000 1.963 231 G CA 0.207 45.362 45.100 0.091 0.000 0.728 231 G HN 0.760 nan 8.290 nan 0.000 0.807 232 E N 1.911 122.118 120.200 0.012 0.000 2.257 232 E HA 0.340 4.689 4.350 -0.002 0.000 0.278 232 E C -2.121 174.424 176.600 -0.092 0.000 1.049 232 E CA -1.444 54.941 56.400 -0.024 0.000 0.876 232 E CB 0.828 30.530 29.700 0.004 0.000 1.035 232 E HN -0.009 nan 8.360 nan 0.000 0.419 233 P HA -0.089 nan 4.420 nan 0.000 0.268 233 P C 0.333 177.554 177.300 -0.132 0.000 1.208 233 P CA -0.176 62.742 63.100 -0.303 0.000 0.777 233 P CB 0.499 31.963 31.700 -0.394 0.000 0.875 234 M N 1.470 121.002 119.600 -0.113 0.000 2.108 234 M HA 0.014 4.493 4.480 -0.002 0.000 0.261 234 M C 0.892 177.192 176.300 0.001 0.000 1.066 234 M CA 1.937 57.221 55.300 -0.027 0.000 1.107 234 M CB -0.931 31.670 32.600 0.002 0.000 1.356 234 M HN 0.479 nan 8.290 nan 0.000 0.406 235 G N -1.736 107.078 108.800 0.023 0.000 3.222 235 G HA2 0.560 4.519 3.960 -0.002 0.000 0.263 235 G HA3 0.560 4.519 3.960 -0.002 0.000 0.263 235 G C -2.556 172.413 174.900 0.115 0.000 1.312 235 G CA -0.533 44.620 45.100 0.088 0.000 0.934 235 G HN 0.192 nan 8.290 nan 0.000 0.577 236 P HA 0.112 nan 4.420 nan 0.000 0.220 236 P C -0.155 177.254 177.300 0.182 0.000 1.778 236 P CA -0.362 62.813 63.100 0.125 0.000 0.912 236 P CB -0.076 31.677 31.700 0.089 0.000 1.861 237 W N 2.075 123.347 121.300 -0.048 0.000 2.257 237 W HA -0.013 4.647 4.660 0.000 0.000 0.337 237 W C -1.439 175.058 176.519 -0.036 0.000 1.321 237 W CA -1.148 56.154 57.345 -0.071 0.000 1.267 237 W CB 0.267 29.632 29.460 -0.158 0.000 1.187 237 W HN 0.229 nan 8.180 nan 0.000 0.565 238 P HA -0.222 nan 4.420 nan 0.000 0.213 238 P C 0.195 177.401 177.300 -0.156 0.000 1.090 238 P CA 1.371 64.276 63.100 -0.324 0.000 0.875 238 P CB 0.199 31.577 31.700 -0.536 0.000 0.553 239 D N -1.241 119.062 120.400 -0.162 0.000 2.482 239 D HA 0.079 4.718 4.640 -0.002 0.000 0.223 239 D C -0.446 175.926 176.300 0.121 0.000 1.262 239 D CA -0.319 53.682 54.000 0.001 0.000 1.125 239 D CB -0.671 40.115 40.800 -0.023 0.000 1.196 239 D HN 0.041 nan 8.370 nan 0.000 0.594 240 D N 0.327 120.788 120.400 0.100 0.000 2.489 240 D HA 0.212 4.851 4.640 -0.002 0.000 0.237 240 D C -0.228 176.156 176.300 0.141 0.000 1.212 240 D CA 0.304 54.378 54.000 0.124 0.000 1.058 240 D CB 0.337 41.148 40.800 0.018 0.000 1.098 240 D HN 0.098 nan 8.370 nan 0.000 0.509 241 S N 1.438 117.360 115.700 0.370 0.000 2.846 241 S HA 0.138 4.607 4.470 -0.002 0.000 0.249 241 S C 0.147 175.129 174.600 0.637 0.000 1.028 241 S CA -0.858 57.577 58.200 0.392 0.000 1.043 241 S CB 0.922 64.261 63.200 0.232 0.000 0.990 241 S HN 0.553 nan 8.310 nan 0.000 0.564 242 W N 1.153 122.620 121.300 0.278 0.000 3.898 242 W HA 0.647 5.306 4.660 -0.003 0.000 0.387 242 W C -1.088 175.514 176.519 0.137 0.000 1.146 242 W CA -0.912 56.568 57.345 0.225 0.000 1.065 242 W CB -0.502 29.061 29.460 0.171 0.000 1.660 242 W HN 0.005 nan 8.180 nan 0.000 0.627 243 K N 1.636 121.932 120.400 -0.174 0.000 7.314 243 K HA -0.176 4.143 4.320 -0.002 0.000 0.694 243 K C -2.703 173.696 176.600 -0.335 0.000 2.568 243 K CA 0.125 56.108 56.287 -0.507 0.000 1.889 243 K CB -0.702 31.218 32.500 -0.968 0.000 2.060 243 K HN 0.168 nan 8.250 nan 0.000 0.284 244 P HA 0.058 nan 4.420 nan 0.000 0.269 244 P C -0.822 176.354 177.300 -0.207 0.000 1.209 244 P CA -0.012 62.852 63.100 -0.393 0.000 0.776 244 P CB 1.091 32.578 31.700 -0.356 0.000 0.876 245 T N 2.781 117.236 114.554 -0.165 0.000 3.422 245 T HA 0.145 4.494 4.350 -0.002 0.000 0.327 245 T C -1.226 173.515 174.700 0.068 0.000 0.840 245 T CA -0.632 61.440 62.100 -0.046 0.000 1.126 245 T CB -0.306 68.479 68.868 -0.139 0.000 1.008 245 T HN 0.290 nan 8.240 nan 0.000 0.485 246 W N 4.729 126.045 121.300 0.027 0.000 2.137 246 W HA 0.279 4.938 4.660 -0.002 0.000 0.344 246 W C -1.997 174.479 176.519 -0.071 0.000 1.286 246 W CA -1.677 55.640 57.345 -0.047 0.000 1.240 246 W CB 1.434 30.849 29.460 -0.074 0.000 1.141 246 W HN 0.536 nan 8.180 nan 0.000 0.579 247 P HA -0.069 nan 4.420 nan 0.000 0.242 247 P C 0.391 177.751 177.300 0.100 0.000 1.197 247 P CA 1.035 63.988 63.100 -0.244 0.000 0.765 247 P CB 0.073 31.465 31.700 -0.513 0.000 0.936 248 F N -0.228 119.944 119.950 0.369 0.000 2.705 248 F HA 0.448 4.973 4.527 -0.002 0.000 0.163 248 F C 0.933 176.828 175.800 0.157 0.000 1.132 248 F CA -1.054 57.111 58.000 0.275 0.000 0.927 248 F CB -0.780 38.429 39.000 0.349 0.000 2.137 248 F HN -0.296 nan 8.300 nan 0.000 0.649 249 E N -0.328 120.106 120.200 0.391 0.000 2.321 249 E HA 0.326 4.674 4.350 -0.002 0.000 0.278 249 E C -1.504 175.200 176.600 0.173 0.000 0.902 249 E CA -0.435 56.051 56.400 0.143 0.000 0.758 249 E CB 1.979 31.748 29.700 0.115 0.000 1.213 249 E HN 0.710 nan 8.360 nan 0.000 0.426 250 H N 1.338 120.464 119.070 0.093 0.000 2.863 250 H HA 0.396 4.951 4.556 -0.002 0.000 0.274 250 H C -1.481 173.876 175.328 0.048 0.000 1.457 250 H CA -0.921 55.165 56.048 0.063 0.000 1.151 250 H CB 1.182 30.955 29.762 0.018 0.000 1.844 250 H HN 0.372 nan 8.280 nan 0.000 0.562 251 D N 1.309 121.869 120.400 0.266 0.000 2.481 251 D HA 0.370 5.009 4.640 -0.002 0.000 0.244 251 D C -0.177 176.219 176.300 0.161 0.000 1.057 251 D CA -0.214 53.888 54.000 0.171 0.000 0.848 251 D CB 2.974 43.874 40.800 0.166 0.000 1.388 251 D HN 0.654 nan 8.370 nan 0.000 0.475 252 T N -2.300 112.316 114.554 0.103 0.000 2.916 252 T HA 0.748 5.097 4.350 -0.002 0.000 0.292 252 T C -0.324 174.379 174.700 0.005 0.000 1.064 252 T CA -0.808 61.315 62.100 0.038 0.000 1.011 252 T CB 1.714 70.610 68.868 0.047 0.000 1.152 252 T HN 0.272 nan 8.240 nan 0.000 0.510 253 V N -1.566 118.318 119.914 -0.050 0.000 2.891 253 V HA 0.919 5.037 4.120 -0.002 0.000 0.304 253 V C 0.072 176.063 176.094 -0.172 0.000 1.171 253 V CA -0.988 61.279 62.300 -0.056 0.000 0.943 253 V CB 0.824 32.648 31.823 0.002 0.000 1.037 253 V HN 1.460 nan 8.190 nan 0.000 0.427 254 A N 3.382 126.120 122.820 -0.137 0.000 2.336 254 A HA 1.000 5.319 4.320 -0.002 0.000 0.278 254 A C -0.095 177.318 177.584 -0.286 0.000 1.371 254 A CA -0.592 51.353 52.037 -0.152 0.000 0.842 254 A CB 1.219 20.199 19.000 -0.034 0.000 1.363 254 A HN 1.873 nan 8.150 nan 0.000 0.517 255 V N -0.480 119.352 119.914 -0.138 0.000 3.108 255 V HA 0.390 4.509 4.120 -0.002 0.000 0.287 255 V C -2.924 173.125 176.094 -0.076 0.000 1.436 255 V CA -0.806 61.424 62.300 -0.117 0.000 1.001 255 V CB 2.504 34.234 31.823 -0.154 0.000 1.141 255 V HN 0.792 nan 8.190 nan 0.000 0.443 256 P HA 0.749 nan 4.420 nan 0.000 0.300 256 P C -0.038 177.088 177.300 -0.292 0.000 1.356 256 P CA 0.102 63.119 63.100 -0.139 0.000 0.823 256 P CB 1.455 33.089 31.700 -0.109 0.000 0.934 257 G N 2.465 111.184 108.800 -0.135 0.000 2.404 257 G HA2 0.386 4.344 3.960 -0.002 0.000 0.253 257 G HA3 0.386 4.344 3.960 -0.002 0.000 0.253 257 G C -2.230 172.690 174.900 0.033 0.000 1.253 257 G CA -0.580 44.474 45.100 -0.078 0.000 0.917 257 G HN 0.575 nan 8.290 nan 0.000 0.480 258 D N -2.177 118.280 120.400 0.095 0.000 2.583 258 D HA 0.351 4.990 4.640 -0.002 0.000 0.248 258 D C 0.604 177.032 176.300 0.214 0.000 1.209 258 D CA -0.524 53.559 54.000 0.140 0.000 0.848 258 D CB 1.257 42.142 40.800 0.142 0.000 1.431 258 D HN 0.334 nan 8.370 nan 0.000 0.436 259 H N 1.125 120.269 119.070 0.122 0.000 2.955 259 H HA -0.240 4.314 4.556 -0.002 0.000 0.295 259 H C 1.417 176.789 175.328 0.074 0.000 1.029 259 H CA 2.079 58.167 56.048 0.068 0.000 1.066 259 H CB -0.777 28.961 29.762 -0.039 0.000 1.562 259 H HN 0.497 nan 8.280 nan 0.000 0.834 260 F N 0.168 120.329 119.950 0.351 0.000 2.257 260 F HA -0.248 4.278 4.527 -0.003 0.000 0.302 260 F C 2.651 178.539 175.800 0.147 0.000 1.056 260 F CA 1.848 59.955 58.000 0.179 0.000 1.353 260 F CB -0.533 38.462 39.000 -0.009 0.000 1.064 260 F HN 0.268 nan 8.300 nan 0.000 0.520 261 T N -1.198 113.524 114.554 0.281 0.000 3.286 261 T HA 0.111 4.459 4.350 -0.002 0.000 0.237 261 T C 1.549 176.303 174.700 0.090 0.000 0.969 261 T CA 0.599 62.791 62.100 0.153 0.000 1.298 261 T CB -0.326 68.615 68.868 0.122 0.000 1.053 261 T HN 0.218 nan 8.240 nan 0.000 0.402 262 M N 1.150 120.832 119.600 0.137 0.000 7.287 262 M HA -0.345 4.134 4.480 -0.002 0.000 0.300 262 M C 1.679 178.007 176.300 0.048 0.000 0.479 262 M CA 2.316 57.687 55.300 0.119 0.000 1.306 262 M CB -2.305 30.319 32.600 0.039 0.000 0.463 262 M HN 0.078 nan 8.290 nan 0.000 0.629 263 V N 1.417 121.262 119.914 -0.116 0.000 2.313 263 V HA -0.325 3.794 4.120 -0.002 0.000 0.253 263 V C 2.850 178.858 176.094 -0.143 0.000 1.070 263 V CA 2.724 64.912 62.300 -0.186 0.000 1.057 263 V CB -1.035 30.541 31.823 -0.412 0.000 0.653 263 V HN 0.540 nan 8.190 nan 0.000 0.450 264 Q N 0.171 119.893 119.800 -0.129 0.000 1.803 264 Q HA -0.234 4.104 4.340 -0.002 0.000 0.284 264 Q C 2.025 177.964 176.000 -0.102 0.000 1.004 264 Q CA 1.996 57.734 55.803 -0.108 0.000 0.889 264 Q CB -0.512 28.184 28.738 -0.070 0.000 0.949 264 Q HN 0.715 nan 8.270 nan 0.000 0.418 265 E N -0.296 119.826 120.200 -0.131 0.000 2.485 265 E HA -0.049 4.300 4.350 -0.002 0.000 0.194 265 E C -0.122 176.235 176.600 -0.405 0.000 1.098 265 E CA 0.107 56.359 56.400 -0.247 0.000 0.878 265 E CB -0.047 29.473 29.700 -0.299 0.000 0.939 265 E HN 0.394 nan 8.360 nan 0.000 0.503 266 H N -1.491 117.559 119.070 -0.033 0.000 3.038 266 H HA 0.271 4.826 4.556 -0.002 0.000 0.223 266 H C 0.633 175.942 175.328 -0.032 0.000 1.400 266 H CA -0.174 55.862 56.048 -0.021 0.000 1.153 266 H CB 0.999 30.754 29.762 -0.012 0.000 2.234 266 H HN 0.133 nan 8.280 nan 0.000 0.541 267 A N -0.170 122.675 122.820 0.042 0.000 2.081 267 A HA -0.096 4.223 4.320 -0.002 0.000 0.214 267 A C 1.939 179.546 177.584 0.037 0.000 1.158 267 A CA 1.005 53.048 52.037 0.010 0.000 0.724 267 A CB 0.157 19.137 19.000 -0.033 0.000 0.826 267 A HN 0.363 nan 8.150 nan 0.000 0.463 268 D N 0.500 120.930 120.400 0.051 0.000 2.117 268 D HA -0.034 4.605 4.640 -0.002 0.000 0.198 268 D C 2.173 178.517 176.300 0.073 0.000 0.982 268 D CA 1.316 55.347 54.000 0.053 0.000 0.828 268 D CB -0.132 40.697 40.800 0.047 0.000 0.967 268 D HN 0.306 nan 8.370 nan 0.000 0.464 269 A N 1.096 123.977 122.820 0.102 0.000 1.849 269 A HA -0.200 4.119 4.320 -0.002 0.000 0.217 269 A C 2.528 180.229 177.584 0.195 0.000 1.202 269 A CA 1.719 53.838 52.037 0.136 0.000 0.629 269 A CB -1.053 18.028 19.000 0.135 0.000 0.834 269 A HN 0.332 nan 8.150 nan 0.000 0.447 270 I N -0.135 120.521 120.570 0.144 0.000 2.208 270 I HA -0.319 3.849 4.170 -0.002 0.000 0.245 270 I C 2.894 179.087 176.117 0.127 0.000 1.097 270 I CA 1.158 62.533 61.300 0.125 0.000 1.363 270 I CB -0.502 37.517 38.000 0.031 0.000 1.051 270 I HN 0.385 nan 8.210 nan 0.000 0.413 271 A N 0.575 123.450 122.820 0.091 0.000 2.076 271 A HA -0.241 4.078 4.320 -0.002 0.000 0.220 271 A C 2.467 180.097 177.584 0.078 0.000 1.160 271 A CA 1.724 53.808 52.037 0.078 0.000 0.653 271 A CB -0.644 18.393 19.000 0.060 0.000 0.801 271 A HN 0.438 nan 8.150 nan 0.000 0.455 272 R N -1.898 118.645 120.500 0.072 0.000 2.189 272 R HA -0.007 4.332 4.340 -0.002 0.000 0.203 272 R C 1.613 177.921 176.300 0.013 0.000 1.012 272 R CA 0.875 56.989 56.100 0.022 0.000 1.015 272 R CB -0.242 30.039 30.300 -0.031 0.000 0.938 272 R HN 0.650 nan 8.270 nan 0.000 0.472 273 H N 0.082 119.174 119.070 0.036 0.000 2.521 273 H HA -0.047 4.508 4.556 -0.002 0.000 0.286 273 H C 1.667 177.030 175.328 0.058 0.000 1.034 273 H CA 1.679 57.747 56.048 0.034 0.000 1.278 273 H CB 0.201 29.963 29.762 0.001 0.000 1.386 273 H HN 0.366 nan 8.280 nan 0.000 0.567 274 I N -3.015 117.662 120.570 0.177 0.000 3.462 274 I HA 0.086 4.254 4.170 -0.002 0.000 0.290 274 I C 1.667 177.912 176.117 0.213 0.000 1.236 274 I CA 0.753 62.166 61.300 0.189 0.000 1.418 274 I CB 0.221 38.305 38.000 0.139 0.000 1.102 274 I HN -0.081 nan 8.210 nan 0.000 0.441 275 D N 1.832 122.316 120.400 0.140 0.000 2.144 275 D HA -0.095 4.544 4.640 -0.002 0.000 0.200 275 D C 2.228 178.592 176.300 0.107 0.000 0.978 275 D CA 1.479 55.542 54.000 0.105 0.000 0.833 275 D CB 0.129 40.966 40.800 0.061 0.000 0.961 275 D HN 0.430 nan 8.370 nan 0.000 0.470 276 A N -0.839 122.053 122.820 0.119 0.000 2.067 276 A HA -0.020 4.298 4.320 -0.002 0.000 0.217 276 A C 1.851 179.541 177.584 0.176 0.000 1.156 276 A CA 0.645 52.750 52.037 0.112 0.000 0.683 276 A CB -0.962 18.092 19.000 0.089 0.000 0.808 276 A HN 0.537 nan 8.150 nan 0.000 0.455 277 W N 0.474 121.792 121.300 0.030 0.000 2.452 277 W HA 0.004 4.663 4.660 -0.002 0.000 0.313 277 W C 1.592 178.123 176.519 0.021 0.000 1.176 277 W CA 1.430 58.793 57.345 0.031 0.000 1.350 277 W CB -0.531 28.952 29.460 0.039 0.000 1.148 277 W HN 0.190 nan 8.180 nan 0.000 0.498 278 L N 0.867 122.142 121.223 0.087 0.000 2.450 278 L HA -0.116 4.222 4.340 -0.002 0.000 0.225 278 L C 2.002 178.789 176.870 -0.138 0.000 1.145 278 L CA 1.158 55.936 54.840 -0.104 0.000 0.801 278 L CB -1.224 40.861 42.059 0.043 0.000 0.924 278 L HN 0.242 nan 8.230 nan 0.000 0.447 279 G N -1.143 107.606 108.800 -0.085 0.000 3.440 279 G HA2 0.415 4.374 3.960 -0.002 0.000 0.263 279 G HA3 0.415 4.374 3.960 -0.002 0.000 0.263 279 G C 0.636 175.474 174.900 -0.103 0.000 1.236 279 G CA 0.488 45.544 45.100 -0.074 0.000 0.927 279 G HN 0.468 nan 8.290 nan 0.000 0.530 280 G N -1.303 107.386 108.800 -0.185 0.000 3.141 280 G HA2 0.556 4.515 3.960 -0.002 0.000 0.140 280 G HA3 0.556 4.515 3.960 -0.002 0.000 0.140 280 G C 0.491 175.232 174.900 -0.264 0.000 1.162 280 G CA 0.827 45.823 45.100 -0.174 0.000 1.485 280 G HN 1.592 nan 8.290 nan 0.000 0.713 281 G N 0.000 108.628 108.800 -0.286 0.000 5.446 281 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 281 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 281 G CA 0.000 44.917 45.100 -0.305 0.000 0.502 281 G HN 0.000 nan 8.290 nan 0.000 0.925