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_C 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 0.000 174.627 174.600 0.044 0.000 1.055 15 S CA 0.000 58.226 58.200 0.044 0.000 1.107 15 S CB 0.000 63.218 63.200 0.030 0.000 0.593 16 S N 0.821 116.553 115.700 0.053 0.000 2.705 16 S HA 0.920 5.390 4.470 0.001 0.000 0.280 16 S C 0.600 175.231 174.600 0.052 0.000 1.174 16 S CA -0.318 57.913 58.200 0.052 0.000 0.823 16 S CB 1.292 64.531 63.200 0.064 0.000 1.162 16 S HN 1.046 nan 8.310 nan 0.000 0.487 17 A N -0.380 122.473 122.820 0.055 0.000 1.973 17 A HA 0.371 4.691 4.320 0.001 0.000 0.210 17 A C 1.559 179.196 177.584 0.087 0.000 1.200 17 A CA 0.375 52.446 52.037 0.057 0.000 0.707 17 A CB -0.812 18.218 19.000 0.050 0.000 0.862 17 A HN 0.546 nan 8.150 nan 0.000 0.461 18 L N -0.075 121.214 121.223 0.109 0.000 2.551 18 L HA 0.107 4.447 4.340 0.001 0.000 0.228 18 L C 2.270 179.256 176.870 0.194 0.000 1.153 18 L CA 1.030 55.972 54.840 0.171 0.000 0.851 18 L CB -0.516 41.621 42.059 0.130 0.000 0.959 18 L HN 0.430 nan 8.230 nan 0.000 0.451 19 R N -0.388 120.203 120.500 0.152 0.000 2.055 19 R HA -0.095 4.246 4.340 0.001 0.000 0.226 19 R C 1.705 178.059 176.300 0.090 0.000 1.135 19 R CA 1.352 57.572 56.100 0.199 0.000 0.959 19 R CB -0.041 30.360 30.300 0.169 0.000 0.854 19 R HN 0.292 nan 8.270 nan 0.000 0.431 20 D N -0.691 119.714 120.400 0.009 0.000 2.183 20 D HA -0.066 4.575 4.640 0.001 0.000 0.203 20 D C 1.570 177.818 176.300 -0.088 0.000 0.969 20 D CA 1.322 55.269 54.000 -0.089 0.000 0.842 20 D CB -0.015 40.748 40.800 -0.062 0.000 0.957 20 D HN 0.493 nan 8.370 nan 0.000 0.484 21 G N -0.536 108.258 108.800 -0.009 0.000 2.509 21 G HA2 -0.252 3.708 3.960 0.001 0.000 0.218 21 G HA3 -0.252 3.708 3.960 0.001 0.000 0.218 21 G C 1.355 176.141 174.900 -0.189 0.000 1.124 21 G CA 0.201 45.264 45.100 -0.061 0.000 0.776 21 G HN 0.240 nan 8.290 nan 0.000 0.547 22 Y N 0.689 120.887 120.300 -0.170 0.000 2.301 22 Y HA 0.197 4.747 4.550 0.001 0.000 0.295 22 Y C 2.707 178.501 175.900 -0.178 0.000 1.119 22 Y CA 0.908 58.941 58.100 -0.112 0.000 1.162 22 Y CB -0.138 38.434 38.460 0.188 0.000 1.046 22 Y HN 0.156 nan 8.280 nan 0.000 0.538 23 R N -0.277 120.032 120.500 -0.319 0.000 2.119 23 R HA -0.146 4.195 4.340 0.001 0.000 0.222 23 R C 2.147 178.244 176.300 -0.339 0.000 1.088 23 R CA 1.321 57.114 56.100 -0.511 0.000 0.984 23 R CB -0.126 29.656 30.300 -0.863 0.000 0.884 23 R HN 0.240 nan 8.270 nan 0.000 0.447 24 Q N 0.242 119.876 119.800 -0.277 0.000 2.167 24 Q HA 0.001 4.341 4.340 0.001 0.000 0.202 24 Q C 1.623 177.493 176.000 -0.216 0.000 0.970 24 Q CA 1.767 57.443 55.803 -0.213 0.000 0.855 24 Q CB -0.097 28.538 28.738 -0.171 0.000 0.911 24 Q HN 0.446 nan 8.270 nan 0.000 0.438 25 A N -0.826 121.822 122.820 -0.286 0.000 2.168 25 A HA 0.086 4.407 4.320 0.001 0.000 0.215 25 A C 1.993 179.455 177.584 -0.203 0.000 1.152 25 A CA 1.175 53.049 52.037 -0.271 0.000 0.716 25 A CB -0.701 18.049 19.000 -0.416 0.000 0.794 25 A HN 0.495 nan 8.150 nan 0.000 0.465 26 G N -0.051 108.616 108.800 -0.221 0.000 2.408 26 G HA2 -0.017 3.944 3.960 0.001 0.000 0.213 26 G HA3 -0.017 3.944 3.960 0.001 0.000 0.213 26 G C 1.542 176.359 174.900 -0.139 0.000 1.177 26 G CA 1.261 46.249 45.100 -0.186 0.000 0.802 26 G HN 0.715 nan 8.290 nan 0.000 0.533 27 V N 0.992 120.826 119.914 -0.133 0.000 2.392 27 V HA -0.182 3.939 4.120 0.001 0.000 0.249 27 V C 2.861 178.911 176.094 -0.073 0.000 1.059 27 V CA 2.542 64.783 62.300 -0.098 0.000 1.051 27 V CB -1.043 30.722 31.823 -0.096 0.000 0.658 27 V HN 0.490 nan 8.190 nan 0.000 0.455 28 S N 0.282 115.937 115.700 -0.075 0.000 2.356 28 S HA 0.434 4.905 4.470 0.001 0.000 0.219 28 S C 1.839 176.417 174.600 -0.037 0.000 1.036 28 S CA 1.288 59.457 58.200 -0.051 0.000 0.965 28 S CB 0.362 63.532 63.200 -0.050 0.000 0.864 28 S HN 1.453 nan 8.310 nan 0.000 0.471 29 G N 1.927 110.699 108.800 -0.046 0.000 3.006 29 G HA2 -0.121 3.839 3.960 0.001 0.000 0.195 29 G HA3 -0.121 3.839 3.960 0.001 0.000 0.195 29 G C 0.169 175.061 174.900 -0.013 0.000 1.034 29 G CA -0.364 44.721 45.100 -0.026 0.000 0.807 29 G HN 0.725 nan 8.290 nan 0.000 0.469 30 R N 1.549 122.043 120.500 -0.010 0.000 2.435 30 R HA 0.519 4.860 4.340 0.001 0.000 0.325 30 R C 0.565 176.880 176.300 0.025 0.000 1.149 30 R CA 0.243 56.353 56.100 0.017 0.000 0.995 30 R CB 0.920 31.234 30.300 0.024 0.000 1.008 30 R HN 0.159 nan 8.270 nan 0.000 0.470 31 V N 2.869 122.817 119.914 0.056 0.000 2.911 31 V HA -0.053 4.067 4.120 0.001 0.000 0.237 31 V C 2.324 178.524 176.094 0.176 0.000 1.156 31 V CA 0.799 63.163 62.300 0.107 0.000 1.180 31 V CB -0.343 31.516 31.823 0.061 0.000 0.932 31 V HN 0.680 nan 8.190 nan 0.000 0.483 32 R N 1.776 122.351 120.500 0.124 0.000 2.133 32 R HA -0.199 4.142 4.340 0.001 0.000 0.245 32 R C 2.169 178.543 176.300 0.124 0.000 1.137 32 R CA 2.639 58.810 56.100 0.117 0.000 0.947 32 R CB -1.116 29.237 30.300 0.089 0.000 0.865 32 R HN 0.428 nan 8.270 nan 0.000 0.437 33 S N -0.659 115.115 115.700 0.124 0.000 2.474 33 S HA -0.090 4.381 4.470 0.001 0.000 0.235 33 S C 1.266 175.964 174.600 0.164 0.000 0.997 33 S CA 0.806 59.076 58.200 0.117 0.000 0.949 33 S CB -0.416 62.843 63.200 0.098 0.000 0.766 33 S HN 0.489 nan 8.310 nan 0.000 0.517 34 Y N 1.988 122.327 120.300 0.066 0.000 2.373 34 Y HA 0.118 4.668 4.550 0.001 0.000 0.293 34 Y C 1.547 177.504 175.900 0.094 0.000 1.129 34 Y CA 0.723 58.872 58.100 0.081 0.000 1.226 34 Y CB -0.264 38.255 38.460 0.099 0.000 1.000 34 Y HN 0.175 nan 8.280 nan 0.000 0.549 35 L N -0.504 120.751 121.223 0.053 0.000 2.131 35 L HA -0.101 4.239 4.340 0.001 0.000 0.206 35 L C 2.016 178.864 176.870 -0.036 0.000 1.087 35 L CA 1.548 56.374 54.840 -0.024 0.000 0.767 35 L CB -0.514 41.590 42.059 0.075 0.000 0.917 35 L HN 0.094 nan 8.230 nan 0.000 0.441 36 D N 0.023 120.428 120.400 0.008 0.000 2.263 36 D HA -0.180 4.461 4.640 0.001 0.000 0.208 36 D C 2.086 178.380 176.300 -0.009 0.000 0.971 36 D CA 0.907 54.914 54.000 0.010 0.000 0.867 36 D CB 0.254 41.074 40.800 0.033 0.000 0.929 36 D HN 0.083 nan 8.370 nan 0.000 0.492 37 L N -0.131 121.067 121.223 -0.041 0.000 2.307 37 L HA 0.097 4.438 4.340 0.001 0.000 0.211 37 L C 2.135 178.942 176.870 -0.106 0.000 1.099 37 L CA 0.491 55.300 54.840 -0.052 0.000 0.816 37 L CB -0.546 41.493 42.059 -0.033 0.000 0.952 37 L HN 0.262 nan 8.230 nan 0.000 0.455 38 L N -0.285 120.821 121.223 -0.194 0.000 2.131 38 L HA -0.029 4.312 4.340 0.001 0.000 0.206 38 L C 2.463 179.289 176.870 -0.073 0.000 1.087 38 L CA 0.907 55.637 54.840 -0.183 0.000 0.767 38 L CB -0.421 41.480 42.059 -0.262 0.000 0.917 38 L HN 0.157 nan 8.230 nan 0.000 0.441 39 A N -0.210 122.579 122.820 -0.051 0.000 2.235 39 A HA 0.095 4.415 4.320 0.001 0.000 0.208 39 A C 2.107 179.684 177.584 -0.011 0.000 1.172 39 A CA 0.950 52.972 52.037 -0.026 0.000 0.786 39 A CB -0.632 18.354 19.000 -0.023 0.000 0.804 39 A HN 0.412 nan 8.150 nan 0.000 0.479 40 G N -0.719 108.086 108.800 0.009 0.000 2.683 40 G HA2 0.142 4.103 3.960 0.001 0.000 0.213 40 G HA3 0.142 4.103 3.960 0.001 0.000 0.213 40 G C 1.268 176.263 174.900 0.157 0.000 1.142 40 G CA 0.454 45.585 45.100 0.051 0.000 0.793 40 G HN 0.433 nan 8.290 nan 0.000 0.534 41 L N 1.251 122.550 121.223 0.126 0.000 2.354 41 L HA 0.072 4.412 4.340 0.001 0.000 0.212 41 L C 2.872 179.851 176.870 0.181 0.000 1.091 41 L CA 0.966 55.923 54.840 0.195 0.000 0.828 41 L CB 0.024 42.125 42.059 0.070 0.000 0.973 41 L HN 0.273 nan 8.230 nan 0.000 0.461 42 S N -1.517 114.224 115.700 0.069 0.000 2.489 42 S HA -0.163 4.308 4.470 0.001 0.000 0.228 42 S C 1.446 176.054 174.600 0.013 0.000 0.995 42 S CA 0.921 59.136 58.200 0.026 0.000 0.934 42 S CB -0.293 62.913 63.200 0.011 0.000 0.771 42 S HN 0.406 nan 8.310 nan 0.000 0.522 43 D N 0.949 121.323 120.400 -0.043 0.000 2.144 43 D HA -0.099 4.542 4.640 0.001 0.000 0.199 43 D C 1.135 177.225 176.300 -0.349 0.000 0.984 43 D CA 1.228 55.118 54.000 -0.183 0.000 0.834 43 D CB -0.228 40.296 40.800 -0.460 0.000 0.955 43 D HN 0.538 nan 8.370 nan 0.000 0.465 44 F N -0.011 119.885 119.950 -0.091 0.000 2.569 44 F HA 0.208 4.736 4.527 0.001 0.000 0.295 44 F C 1.428 177.081 175.800 -0.245 0.000 1.115 44 F CA -0.169 57.755 58.000 -0.128 0.000 1.450 44 F CB -0.251 38.701 39.000 -0.081 0.000 1.107 44 F HN -0.292 nan 8.300 nan 0.000 0.563 45 R N 2.164 122.568 120.500 -0.161 0.000 2.758 45 R HA -0.084 4.257 4.340 0.001 0.000 0.263 45 R C 0.330 176.324 176.300 -0.510 0.000 1.010 45 R CA 0.105 56.035 56.100 -0.283 0.000 1.114 45 R CB -0.043 30.111 30.300 -0.244 0.000 0.985 45 R HN 0.296 nan 8.270 nan 0.000 0.439 46 E N 2.178 122.216 120.200 -0.271 0.000 2.498 46 E HA -0.079 4.272 4.350 0.001 0.000 0.252 46 E C -0.593 175.905 176.600 -0.170 0.000 1.025 46 E CA 0.492 56.778 56.400 -0.190 0.000 0.938 46 E CB 0.161 29.798 29.700 -0.104 0.000 0.947 46 E HN 0.368 nan 8.360 nan 0.000 0.478 47 H N 2.817 121.869 119.070 -0.030 0.000 2.615 47 H HA 0.571 5.127 4.556 0.001 0.000 0.346 47 H C -0.780 174.577 175.328 0.050 0.000 1.200 47 H CA -1.005 55.015 56.048 -0.046 0.000 1.264 47 H CB 1.249 30.941 29.762 -0.117 0.000 1.699 47 H HN 0.473 nan 8.280 nan 0.000 0.567 48 F N -0.057 119.889 119.950 -0.006 0.000 2.635 48 F HA 0.317 4.845 4.527 0.002 0.000 0.314 48 F C -1.451 174.332 175.800 -0.027 0.000 1.119 48 F CA -0.936 57.032 58.000 -0.052 0.000 1.000 48 F CB 1.318 40.227 39.000 -0.152 0.000 1.278 48 F HN 0.537 nan 8.300 nan 0.000 0.446 49 D N 1.755 122.166 120.400 0.019 0.000 2.636 49 D HA 0.368 5.008 4.640 0.001 0.000 0.236 49 D C 0.975 177.354 176.300 0.132 0.000 1.176 49 D CA -0.155 53.817 54.000 -0.047 0.000 1.081 49 D CB 0.764 41.532 40.800 -0.053 0.000 1.213 49 D HN 0.762 nan 8.370 nan 0.000 0.633 50 G N -0.397 108.457 108.800 0.089 0.000 2.464 50 G HA2 -0.128 3.833 3.960 0.001 0.000 0.217 50 G HA3 -0.128 3.833 3.960 0.001 0.000 0.217 50 G C 1.482 176.451 174.900 0.115 0.000 1.138 50 G CA 0.725 45.897 45.100 0.119 0.000 0.793 50 G HN 0.388 nan 8.290 nan 0.000 0.539 51 S N 0.119 115.873 115.700 0.089 0.000 2.357 51 S HA -0.011 4.460 4.470 0.001 0.000 0.221 51 S C 0.942 175.599 174.600 0.095 0.000 1.031 51 S CA 0.341 58.587 58.200 0.076 0.000 0.982 51 S CB -0.113 63.118 63.200 0.052 0.000 0.853 51 S HN 0.496 nan 8.310 nan 0.000 0.458 52 D N 1.045 121.519 120.400 0.123 0.000 2.424 52 D HA 0.399 5.040 4.640 0.001 0.000 0.244 52 D C 0.384 176.780 176.300 0.161 0.000 1.134 52 D CA 0.221 54.301 54.000 0.133 0.000 0.881 52 D CB 0.679 41.570 40.800 0.151 0.000 1.191 52 D HN 0.196 nan 8.370 nan 0.000 0.445 53 G N 2.815 111.686 108.800 0.117 0.000 2.442 53 G HA2 0.428 4.388 3.960 0.001 0.000 0.249 53 G HA3 0.428 4.388 3.960 0.001 0.000 0.249 53 G C -0.962 174.043 174.900 0.175 0.000 1.263 53 G CA -0.374 44.799 45.100 0.120 0.000 0.846 53 G HN 0.478 nan 8.290 nan 0.000 0.555 54 F N 0.987 120.884 119.950 -0.089 0.000 2.688 54 F HA 0.499 5.027 4.527 0.001 0.000 0.308 54 F C -0.584 175.126 175.800 -0.151 0.000 1.117 54 F CA -1.012 56.863 58.000 -0.208 0.000 0.976 54 F CB 1.887 40.583 39.000 -0.507 0.000 1.291 54 F HN 0.714 nan 8.300 nan 0.000 0.439 55 S N 5.446 120.737 115.700 -0.681 0.000 2.571 55 S HA 0.781 5.252 4.470 0.001 0.000 0.284 55 S C -1.399 172.741 174.600 -0.768 0.000 1.128 55 S CA -0.819 57.028 58.200 -0.588 0.000 0.970 55 S CB 1.775 64.829 63.200 -0.243 0.000 1.039 55 S HN 0.932 nan 8.310 nan 0.000 0.485 56 L N -0.426 120.471 121.223 -0.544 0.000 2.406 56 L HA 0.714 5.054 4.340 0.001 0.000 0.272 56 L C -1.405 175.347 176.870 -0.197 0.000 0.980 56 L CA -0.764 53.850 54.840 -0.377 0.000 0.831 56 L CB 1.653 43.495 42.059 -0.361 0.000 1.253 56 L HN 0.456 nan 8.230 nan 0.000 0.406 57 D N 4.293 124.614 120.400 -0.132 0.000 2.350 57 D HA 0.386 5.027 4.640 0.001 0.000 0.249 57 D C 0.109 176.369 176.300 -0.065 0.000 1.119 57 D CA 0.015 53.963 54.000 -0.086 0.000 0.886 57 D CB 2.479 43.244 40.800 -0.058 0.000 1.195 57 D HN 0.507 nan 8.370 nan 0.000 0.437 58 L N 1.349 122.534 121.223 -0.064 0.000 2.466 58 L HA 0.193 4.534 4.340 0.001 0.000 0.257 58 L C 0.253 177.102 176.870 -0.036 0.000 1.189 58 L CA -0.794 54.014 54.840 -0.054 0.000 0.813 58 L CB 0.846 42.864 42.059 -0.068 0.000 1.118 58 L HN 0.028 nan 8.230 nan 0.000 0.471 59 V N 0.813 120.710 119.914 -0.028 0.000 2.385 59 V HA 0.038 4.159 4.120 0.001 0.000 0.269 59 V C -0.104 175.983 176.094 -0.012 0.000 1.043 59 V CA -0.467 61.827 62.300 -0.010 0.000 0.906 59 V CB 1.217 33.045 31.823 0.009 0.000 0.995 59 V HN 0.670 nan 8.190 nan 0.000 0.467 60 D N 5.213 125.609 120.400 -0.006 0.000 2.371 60 D HA 0.186 4.827 4.640 0.001 0.000 0.256 60 D C 0.620 176.923 176.300 0.005 0.000 1.193 60 D CA 0.014 54.011 54.000 -0.006 0.000 0.881 60 D CB 0.823 41.620 40.800 -0.004 0.000 1.143 60 D HN 0.313 nan 8.370 nan 0.000 0.473 61 M N 2.564 122.165 119.600 0.003 0.000 3.112 61 M HA 0.429 4.910 4.480 0.001 0.000 0.229 61 M C 0.092 176.400 176.300 0.013 0.000 1.673 61 M CA 0.269 55.578 55.300 0.015 0.000 1.303 61 M CB -0.947 31.663 32.600 0.017 0.000 1.159 61 M HN 0.428 nan 8.290 nan 0.000 0.588 62 A N 1.419 124.243 122.820 0.007 0.000 2.565 62 A HA 0.454 4.774 4.320 0.001 0.000 0.298 62 A C -1.378 176.206 177.584 0.002 0.000 1.062 62 A CA -0.698 51.343 52.037 0.007 0.000 0.723 62 A CB 0.628 19.635 19.000 0.012 0.000 1.282 62 A HN 0.488 nan 8.150 nan 0.000 0.400 63 D N 2.234 122.634 120.400 0.000 0.000 3.110 63 D HA 0.344 4.984 4.640 0.001 0.000 0.254 63 D C 0.541 176.841 176.300 0.001 0.000 1.283 63 D CA 0.270 54.268 54.000 -0.002 0.000 0.944 63 D CB 0.436 41.233 40.800 -0.005 0.000 1.066 63 D HN 0.663 nan 8.370 nan 0.000 0.496 64 G N 1.162 109.964 108.800 0.004 0.000 2.547 64 G HA2 0.441 4.401 3.960 0.001 0.000 0.291 64 G HA3 0.441 4.401 3.960 0.001 0.000 0.291 64 G C -2.315 172.588 174.900 0.006 0.000 1.211 64 G CA -0.976 44.127 45.100 0.006 0.000 0.950 64 G HN 0.118 nan 8.290 nan 0.000 0.504 65 P HA 0.520 nan 4.420 nan 0.000 0.274 65 P C 0.412 177.717 177.300 0.009 0.000 1.260 65 P CA 0.459 63.563 63.100 0.006 0.000 0.793 65 P CB 0.974 32.677 31.700 0.006 0.000 1.048 66 G N -0.667 108.138 108.800 0.008 0.000 2.356 66 G HA2 0.151 4.112 3.960 0.001 0.000 0.300 66 G HA3 0.151 4.112 3.960 0.001 0.000 0.300 66 G C -0.708 174.197 174.900 0.009 0.000 1.331 66 G CA -0.444 44.663 45.100 0.011 0.000 0.905 66 G HN 0.408 nan 8.290 nan 0.000 0.587 67 E N -1.916 118.291 120.200 0.011 0.000 2.653 67 E HA 0.326 4.677 4.350 0.001 0.000 0.218 67 E C -0.607 176.002 176.600 0.016 0.000 0.911 67 E CA 0.288 56.693 56.400 0.009 0.000 1.355 67 E CB 2.045 31.744 29.700 -0.001 0.000 1.314 67 E HN 0.286 nan 8.360 nan 0.000 0.686 68 V N 2.334 122.261 119.914 0.022 0.000 2.577 68 V HA 0.144 4.265 4.120 0.001 0.000 0.294 68 V C 0.156 176.284 176.094 0.058 0.000 1.052 68 V CA -0.832 61.490 62.300 0.037 0.000 0.891 68 V CB 1.478 33.301 31.823 0.000 0.000 1.017 68 V HN 0.239 nan 8.190 nan 0.000 0.436 69 T N 2.002 116.608 114.554 0.086 0.000 2.766 69 T HA 0.541 4.892 4.350 0.001 0.000 0.295 69 T C -0.162 174.597 174.700 0.099 0.000 1.024 69 T CA -0.460 61.687 62.100 0.078 0.000 1.018 69 T CB 1.555 70.460 68.868 0.063 0.000 1.002 69 T HN 0.338 nan 8.240 nan 0.000 0.532 70 V N 2.873 122.826 119.914 0.064 0.000 2.304 70 V HA 0.266 4.386 4.120 0.001 0.000 0.278 70 V C 0.045 176.146 176.094 0.011 0.000 1.018 70 V CA -0.930 61.405 62.300 0.057 0.000 0.814 70 V CB 0.792 32.640 31.823 0.042 0.000 1.021 70 V HN 0.773 nan 8.190 nan 0.000 0.440 71 I N 3.774 124.372 120.570 0.047 0.000 2.270 71 I HA 0.122 4.292 4.170 0.001 0.000 0.300 71 I C 0.573 176.631 176.117 -0.098 0.000 1.186 71 I CA 0.173 61.468 61.300 -0.009 0.000 1.431 71 I CB -0.173 37.872 38.000 0.075 0.000 1.485 71 I HN 0.506 nan 8.210 nan 0.000 0.650 72 C N 4.759 123.915 119.300 -0.241 0.000 2.629 72 C HA 0.225 4.686 4.460 0.001 0.000 0.410 72 C C 1.638 176.338 174.990 -0.484 0.000 1.339 72 C CA -0.568 58.150 59.018 -0.500 0.000 1.810 72 C CB -0.258 26.891 27.740 -0.985 0.000 2.549 72 C HN 0.791 nan 8.230 nan 0.000 0.589 73 C N 2.328 121.427 119.300 -0.334 0.000 1.442 73 C HA 0.783 5.244 4.460 0.001 0.000 0.246 73 C C 0.948 175.866 174.990 -0.120 0.000 3.054 73 C CA -0.083 58.831 59.018 -0.173 0.000 1.811 73 C CB -0.436 27.265 27.740 -0.064 0.000 2.161 73 C HN 0.998 nan 8.230 nan 0.000 0.294 74 A N -0.786 122.035 122.820 0.002 0.000 2.539 74 A HA 0.699 5.019 4.320 0.001 0.000 0.296 74 A C -0.164 177.431 177.584 0.018 0.000 1.073 74 A CA 0.246 52.325 52.037 0.069 0.000 0.700 74 A CB 0.395 19.390 19.000 -0.009 0.000 1.296 74 A HN 1.120 nan 8.150 nan 0.000 0.405 75 G N -0.624 108.180 108.800 0.006 0.000 2.588 75 G HA2 0.444 4.404 3.960 0.001 0.000 0.278 75 G HA3 0.444 4.404 3.960 0.001 0.000 0.278 75 G C 0.696 175.529 174.900 -0.111 0.000 1.307 75 G CA 0.537 45.620 45.100 -0.029 0.000 1.016 75 G HN 1.420 nan 8.290 nan 0.000 0.503 76 T N -3.181 111.342 114.554 -0.052 0.000 3.084 76 T HA 0.597 4.948 4.350 0.001 0.000 0.270 76 T C 0.817 175.575 174.700 0.097 0.000 1.008 76 T CA 0.461 62.562 62.100 0.001 0.000 0.900 76 T CB 0.302 69.193 68.868 0.038 0.000 1.084 76 T HN 0.780 nan 8.240 nan 0.000 0.538 77 A N 0.983 123.827 122.820 0.040 0.000 2.272 77 A HA 0.847 5.168 4.320 0.001 0.000 0.275 77 A C 1.772 179.393 177.584 0.062 0.000 1.096 77 A CA -0.124 51.970 52.037 0.096 0.000 0.822 77 A CB -0.078 18.988 19.000 0.109 0.000 1.088 77 A HN 0.536 nan 8.150 nan 0.000 0.495 78 A N -0.319 122.573 122.820 0.121 0.000 2.209 78 A HA 0.201 4.522 4.320 0.001 0.000 0.212 78 A C 1.083 178.689 177.584 0.035 0.000 1.158 78 A CA 1.390 53.474 52.037 0.078 0.000 0.742 78 A CB -0.755 18.258 19.000 0.022 0.000 0.790 78 A HN 1.182 nan 8.150 nan 0.000 0.472 79 I N -4.710 115.880 120.570 0.033 0.000 3.621 79 I HA 0.327 4.497 4.170 0.001 0.000 0.325 79 I C 0.264 176.399 176.117 0.031 0.000 1.554 79 I CA -0.376 60.952 61.300 0.047 0.000 1.053 79 I CB 0.256 38.283 38.000 0.044 0.000 1.302 79 I HN -0.081 nan 8.210 nan 0.000 0.518 80 S N 1.408 117.044 115.700 -0.108 0.000 2.298 80 S HA 0.822 5.292 4.470 0.001 0.000 0.245 80 S C 0.631 174.968 174.600 -0.439 0.000 1.230 80 S CA 0.429 58.488 58.200 -0.235 0.000 1.009 80 S CB 0.199 63.272 63.200 -0.213 0.000 1.019 80 S HN 0.844 nan 8.310 nan 0.000 0.459 81 G N 0.661 109.223 108.800 -0.396 0.000 2.650 81 G HA2 -0.045 3.915 3.960 0.001 0.000 0.686 81 G HA3 -0.045 3.915 3.960 0.001 0.000 0.686 81 G C -2.982 171.724 174.900 -0.324 0.000 1.205 81 G CA -0.889 43.999 45.100 -0.354 0.000 0.781 81 G HN 0.357 nan 8.290 nan 0.000 0.648 82 P HA -0.017 nan 4.420 nan 0.000 0.240 82 P C 1.169 178.517 177.300 0.081 0.000 1.186 82 P CA 1.572 64.724 63.100 0.086 0.000 0.755 82 P CB -0.305 31.428 31.700 0.055 0.000 0.870 83 H N -1.043 118.065 119.070 0.063 0.000 2.512 83 H HA -0.013 4.543 4.556 0.001 0.000 0.279 83 H C 1.667 176.994 175.328 -0.001 0.000 0.999 83 H CA 0.824 56.887 56.048 0.026 0.000 1.283 83 H CB -0.989 28.772 29.762 -0.001 0.000 1.421 83 H HN 0.264 nan 8.280 nan 0.000 0.554 84 E N 0.668 120.796 120.200 -0.119 0.000 2.072 84 E HA -0.144 4.207 4.350 0.001 0.000 0.190 84 E C 0.612 177.107 176.600 -0.175 0.000 0.982 84 E CA 0.530 56.843 56.400 -0.146 0.000 0.803 84 E CB -0.557 28.907 29.700 -0.393 0.000 0.755 84 E HN 0.443 nan 8.360 nan 0.000 0.453 85 F N 2.379 122.292 119.950 -0.062 0.000 2.729 85 F HA 0.025 4.553 4.527 0.001 0.000 0.299 85 F C 1.573 177.364 175.800 -0.015 0.000 1.292 85 F CA 0.750 58.725 58.000 -0.041 0.000 1.450 85 F CB -0.274 38.699 39.000 -0.045 0.000 1.109 85 F HN 0.006 nan 8.300 nan 0.000 0.561 86 T N -1.054 113.566 114.554 0.109 0.000 2.978 86 T HA -0.053 4.297 4.350 0.001 0.000 0.262 86 T C 2.247 176.980 174.700 0.055 0.000 1.063 86 T CA 0.719 62.868 62.100 0.081 0.000 1.140 86 T CB 0.082 68.988 68.868 0.064 0.000 0.886 86 T HN 0.112 nan 8.240 nan 0.000 0.470 87 R N 1.043 121.561 120.500 0.031 0.000 2.115 87 R HA 0.189 4.530 4.340 0.001 0.000 0.226 87 R C 2.188 178.509 176.300 0.036 0.000 1.100 87 R CA 0.491 56.601 56.100 0.017 0.000 0.980 87 R CB -1.265 29.027 30.300 -0.013 0.000 0.875 87 R HN 0.298 nan 8.270 nan 0.000 0.445 88 L N 1.023 122.284 121.223 0.064 0.000 2.093 88 L HA 0.062 4.402 4.340 0.001 0.000 0.208 88 L C 2.048 178.969 176.870 0.085 0.000 1.085 88 L CA 1.719 56.615 54.840 0.093 0.000 0.755 88 L CB -0.655 41.510 42.059 0.177 0.000 0.904 88 L HN 0.158 nan 8.230 nan 0.000 0.435 89 A N -0.880 121.992 122.820 0.087 0.000 2.067 89 A HA 0.039 4.360 4.320 0.001 0.000 0.219 89 A C 2.166 179.776 177.584 0.043 0.000 1.158 89 A CA 1.122 53.196 52.037 0.061 0.000 0.661 89 A CB -1.174 17.861 19.000 0.060 0.000 0.801 89 A HN 0.499 nan 8.150 nan 0.000 0.452 90 G N -1.578 107.246 108.800 0.041 0.000 2.813 90 G HA2 0.279 4.239 3.960 0.001 0.000 0.209 90 G HA3 0.279 4.239 3.960 0.001 0.000 0.209 90 G C 1.162 176.079 174.900 0.027 0.000 1.150 90 G CA 0.882 46.000 45.100 0.029 0.000 0.785 90 G HN 0.686 nan 8.290 nan 0.000 0.535 91 A N -0.213 122.627 122.820 0.034 0.000 2.197 91 A HA 0.501 4.822 4.320 0.001 0.000 0.210 91 A C 1.559 179.163 177.584 0.034 0.000 1.180 91 A CA -0.005 52.052 52.037 0.033 0.000 0.846 91 A CB 0.154 19.177 19.000 0.039 0.000 0.884 91 A HN 0.262 nan 8.150 nan 0.000 0.487 92 L N 0.157 121.402 121.223 0.037 0.000 2.928 92 L HA 0.220 4.561 4.340 0.001 0.000 0.246 92 L C 0.525 177.411 176.870 0.027 0.000 1.239 92 L CA -0.190 54.671 54.840 0.035 0.000 1.035 92 L CB 0.140 42.224 42.059 0.043 0.000 1.360 92 L HN 0.207 nan 8.230 nan 0.000 0.529 93 R N 0.636 121.150 120.500 0.023 0.000 4.860 93 R HA 0.172 4.513 4.340 0.001 0.000 0.191 93 R C 0.911 177.220 176.300 0.015 0.000 1.936 93 R CA 0.479 56.589 56.100 0.018 0.000 1.609 93 R CB -0.020 30.290 30.300 0.016 0.000 1.392 93 R HN 0.441 nan 8.270 nan 0.000 0.844 94 G N -0.401 108.409 108.800 0.016 0.000 4.137 94 G HA2 -0.102 3.858 3.960 0.001 0.000 0.194 94 G HA3 -0.102 3.858 3.960 0.001 0.000 0.194 94 G C 0.845 175.754 174.900 0.015 0.000 0.891 94 G CA -0.405 44.703 45.100 0.013 0.000 0.946 94 G HN 0.084 nan 8.290 nan 0.000 0.332 95 I N 2.030 122.611 120.570 0.020 0.000 2.146 95 I HA 0.416 4.587 4.170 0.001 0.000 0.231 95 I C 1.409 177.541 176.117 0.025 0.000 1.063 95 I CA 1.888 63.202 61.300 0.024 0.000 1.340 95 I CB -1.246 36.773 38.000 0.032 0.000 1.100 95 I HN 0.360 nan 8.210 nan 0.000 0.403 96 A N 1.688 124.527 122.820 0.031 0.000 2.459 96 A HA 0.631 4.952 4.320 0.001 0.000 0.296 96 A C -2.566 175.036 177.584 0.029 0.000 1.039 96 A CA -1.082 50.974 52.037 0.031 0.000 0.698 96 A CB 1.234 20.259 19.000 0.041 0.000 1.261 96 A HN 0.066 nan 8.150 nan 0.000 0.405 97 P HA 0.313 nan 4.420 nan 0.000 0.271 97 P C -0.503 176.804 177.300 0.012 0.000 1.244 97 P CA 0.042 63.151 63.100 0.015 0.000 0.793 97 P CB 0.804 32.508 31.700 0.007 0.000 0.984 98 V N 2.185 122.101 119.914 0.003 0.000 2.604 98 V HA 0.415 4.536 4.120 0.001 0.000 0.305 98 V C 0.642 176.712 176.094 -0.040 0.000 1.043 98 V CA -0.680 61.609 62.300 -0.017 0.000 0.888 98 V CB 1.784 33.604 31.823 -0.006 0.000 0.995 98 V HN 0.544 nan 8.190 nan 0.000 0.429 99 R N 2.316 122.773 120.500 -0.072 0.000 2.843 99 R HA 0.930 5.271 4.340 0.001 0.000 0.232 99 R C -0.500 175.718 176.300 -0.136 0.000 1.305 99 R CA -0.960 55.090 56.100 -0.084 0.000 1.096 99 R CB 1.587 31.837 30.300 -0.084 0.000 1.455 99 R HN 0.799 nan 8.270 nan 0.000 0.520 100 A N 0.492 123.240 122.820 -0.119 0.000 2.667 100 A HA 0.324 4.645 4.320 0.001 0.000 0.291 100 A C -1.001 176.527 177.584 -0.093 0.000 1.123 100 A CA -0.650 51.299 52.037 -0.146 0.000 0.832 100 A CB 0.689 19.634 19.000 -0.091 0.000 1.396 100 A HN 0.255 nan 8.150 nan 0.000 0.401 101 V N 4.614 124.469 119.914 -0.100 0.000 2.415 101 V HA 0.278 4.399 4.120 0.001 0.000 0.267 101 V C -1.825 174.254 176.094 -0.025 0.000 1.042 101 V CA -0.861 61.405 62.300 -0.056 0.000 1.000 101 V CB 0.613 32.407 31.823 -0.048 0.000 1.015 101 V HN 0.745 nan 8.190 nan 0.000 0.478 102 P HA 0.163 nan 4.420 nan 0.000 0.282 102 P C -0.596 176.769 177.300 0.109 0.000 1.262 102 P CA -0.486 62.642 63.100 0.047 0.000 0.773 102 P CB 0.865 32.598 31.700 0.055 0.000 0.879 103 Q N 4.784 124.666 119.800 0.137 0.000 2.263 103 Q HA 0.136 4.476 4.340 0.001 0.000 0.270 103 Q C -1.756 174.497 176.000 0.422 0.000 1.104 103 Q CA -1.268 54.669 55.803 0.223 0.000 0.909 103 Q CB 0.093 28.907 28.738 0.125 0.000 1.214 103 Q HN 0.407 nan 8.270 nan 0.000 0.400 104 P HA 0.041 nan 4.420 nan 0.000 0.271 104 P C 0.327 177.887 177.300 0.435 0.000 1.233 104 P CA 0.414 63.821 63.100 0.512 0.000 0.764 104 P CB 0.574 32.724 31.700 0.750 0.000 0.825 105 G N 2.412 111.370 108.800 0.264 0.000 2.161 105 G HA2 -0.171 3.790 3.960 0.001 0.000 0.140 105 G HA3 -0.171 3.790 3.960 0.001 0.000 0.140 105 G C -0.059 174.747 174.900 -0.157 0.000 1.040 105 G CA -0.402 44.721 45.100 0.038 0.000 0.735 105 G HN 0.442 nan 8.290 nan 0.000 0.496 106 Y N 0.069 120.480 120.300 0.185 0.000 2.638 106 Y HA 0.423 4.974 4.550 0.001 0.000 0.275 106 Y C 1.466 177.430 175.900 0.107 0.000 1.122 106 Y CA 0.404 58.587 58.100 0.138 0.000 1.266 106 Y CB 0.461 38.999 38.460 0.130 0.000 1.317 106 Y HN 0.330 nan 8.280 nan 0.000 0.501 107 E N 1.792 122.144 120.200 0.255 0.000 2.371 107 E HA 0.015 4.366 4.350 0.001 0.000 0.257 107 E C -0.141 176.531 176.600 0.119 0.000 1.134 107 E CA -0.407 56.093 56.400 0.167 0.000 0.919 107 E CB 0.454 30.243 29.700 0.148 0.000 1.025 107 E HN 0.142 nan 8.360 nan 0.000 0.438 108 E N 1.926 122.180 120.200 0.090 0.000 2.757 108 E HA -0.026 4.325 4.350 0.001 0.000 0.238 108 E C -0.265 176.371 176.600 0.060 0.000 1.057 108 E CA 0.841 57.279 56.400 0.064 0.000 0.952 108 E CB -0.854 28.877 29.700 0.051 0.000 0.934 108 E HN 0.779 nan 8.360 nan 0.000 0.518 109 G N 4.406 113.234 108.800 0.048 0.000 2.385 109 G HA2 -0.218 3.743 3.960 0.001 0.000 0.294 109 G HA3 -0.218 3.743 3.960 0.001 0.000 0.294 109 G C -0.593 174.337 174.900 0.049 0.000 1.070 109 G CA 0.104 45.225 45.100 0.035 0.000 1.172 109 G HN 0.537 nan 8.290 nan 0.000 0.516 110 E N 0.857 121.089 120.200 0.053 0.000 2.283 110 E HA 0.308 4.659 4.350 0.001 0.000 0.258 110 E C -2.159 174.434 176.600 -0.011 0.000 0.893 110 E CA -1.576 54.871 56.400 0.078 0.000 0.798 110 E CB 2.654 32.473 29.700 0.198 0.000 1.242 110 E HN 0.354 nan 8.360 nan 0.000 0.414 111 P HA 0.109 nan 4.420 nan 0.000 0.269 111 P C -0.161 177.245 177.300 0.177 0.000 1.217 111 P CA -0.157 62.878 63.100 -0.109 0.000 0.783 111 P CB 1.142 32.687 31.700 -0.259 0.000 0.898 112 L N 2.193 123.538 121.223 0.203 0.000 2.334 112 L HA 0.511 4.851 4.340 0.001 0.000 0.272 112 L C -1.952 174.783 176.870 -0.225 0.000 1.020 112 L CA -2.466 52.428 54.840 0.090 0.000 0.812 112 L CB 1.913 43.945 42.059 -0.045 0.000 1.264 112 L HN 0.268 nan 8.230 nan 0.000 0.439 113 P HA 0.125 nan 4.420 nan 0.000 0.281 113 P C -0.200 176.695 177.300 -0.675 0.000 1.249 113 P CA -0.400 62.144 63.100 -0.927 0.000 0.810 113 P CB 2.069 33.349 31.700 -0.701 0.000 1.008 114 S N 1.245 116.588 115.700 -0.595 0.000 2.317 114 S HA 0.043 4.514 4.470 0.001 0.000 0.212 114 S C 1.127 175.531 174.600 -0.326 0.000 1.030 114 S CA 0.877 58.778 58.200 -0.498 0.000 0.970 114 S CB -0.299 62.688 63.200 -0.356 0.000 0.928 114 S HN 0.570 nan 8.310 nan 0.000 0.451 115 S N 0.582 116.147 115.700 -0.225 0.000 2.718 115 S HA 0.399 4.870 4.470 0.001 0.000 0.292 115 S C 1.076 175.628 174.600 -0.080 0.000 1.125 115 S CA -0.645 57.486 58.200 -0.116 0.000 1.013 115 S CB 0.670 63.837 63.200 -0.056 0.000 1.192 115 S HN 0.275 nan 8.310 nan 0.000 0.535 116 M N 0.975 120.582 119.600 0.011 0.000 2.236 116 M HA 0.096 4.577 4.480 0.001 0.000 0.266 116 M C 1.968 178.294 176.300 0.043 0.000 1.070 116 M CA 1.002 56.324 55.300 0.037 0.000 1.137 116 M CB -1.614 31.062 32.600 0.126 0.000 1.378 116 M HN 0.750 nan 8.290 nan 0.000 0.426 117 A N -0.533 122.325 122.820 0.063 0.000 2.206 117 A HA 0.284 4.605 4.320 0.001 0.000 0.211 117 A C 1.989 179.593 177.584 0.033 0.000 1.158 117 A CA 1.095 53.171 52.037 0.066 0.000 0.761 117 A CB -0.573 18.472 19.000 0.075 0.000 0.801 117 A HN 0.418 nan 8.150 nan 0.000 0.473 118 A N -1.240 121.565 122.820 -0.025 0.000 2.238 118 A HA 0.401 4.722 4.320 0.001 0.000 0.208 118 A C 1.502 179.031 177.584 -0.090 0.000 1.177 118 A CA 1.209 53.193 52.037 -0.090 0.000 0.804 118 A CB -0.128 18.742 19.000 -0.216 0.000 0.823 118 A HN 0.898 nan 8.150 nan 0.000 0.482 119 V N -2.845 117.081 119.914 0.020 0.000 3.221 119 V HA 0.303 4.424 4.120 0.001 0.000 0.254 119 V C 2.006 178.192 176.094 0.153 0.000 1.586 119 V CA 1.210 63.594 62.300 0.140 0.000 1.074 119 V CB 0.013 31.944 31.823 0.179 0.000 0.912 119 V HN 0.380 nan 8.190 nan 0.000 0.426 120 A N 0.407 123.286 122.820 0.097 0.000 1.968 120 A HA 0.212 4.533 4.320 0.001 0.000 0.217 120 A C 2.180 179.819 177.584 0.092 0.000 1.169 120 A CA 1.999 54.084 52.037 0.081 0.000 0.638 120 A CB -0.535 18.503 19.000 0.064 0.000 0.812 120 A HN 0.954 nan 8.150 nan 0.000 0.446 121 A N -0.681 122.199 122.820 0.100 0.000 1.975 121 A HA 0.195 4.516 4.320 0.001 0.000 0.215 121 A C 2.092 179.743 177.584 0.111 0.000 1.170 121 A CA 1.294 53.389 52.037 0.097 0.000 0.656 121 A CB -0.511 18.544 19.000 0.091 0.000 0.821 121 A HN 0.318 nan 8.150 nan 0.000 0.449 122 V N 0.069 120.080 119.914 0.162 0.000 2.379 122 V HA -0.254 3.866 4.120 0.001 0.000 0.245 122 V C 2.383 178.545 176.094 0.114 0.000 1.044 122 V CA 1.955 64.372 62.300 0.195 0.000 1.036 122 V CB -0.930 31.148 31.823 0.425 0.000 0.664 122 V HN 0.607 nan 8.190 nan 0.000 0.453 123 Q N -0.166 119.706 119.800 0.120 0.000 2.436 123 Q HA 0.035 4.376 4.340 0.001 0.000 0.209 123 Q C 2.170 178.186 176.000 0.026 0.000 0.965 123 Q CA 1.137 56.978 55.803 0.064 0.000 0.910 123 Q CB -0.177 28.608 28.738 0.078 0.000 0.980 123 Q HN 0.680 nan 8.270 nan 0.000 0.491 124 A N 0.728 123.573 122.820 0.041 0.000 2.132 124 A HA -0.095 4.226 4.320 0.001 0.000 0.213 124 A C 1.418 178.999 177.584 -0.005 0.000 1.154 124 A CA 0.550 52.603 52.037 0.026 0.000 0.753 124 A CB 0.118 19.153 19.000 0.058 0.000 0.826 124 A HN 0.180 nan 8.150 nan 0.000 0.469 125 D N 0.746 121.144 120.400 -0.004 0.000 2.097 125 D HA -0.123 4.518 4.640 0.001 0.000 0.195 125 D C 2.151 178.410 176.300 -0.069 0.000 0.989 125 D CA 1.638 55.623 54.000 -0.026 0.000 0.827 125 D CB -0.203 40.586 40.800 -0.019 0.000 0.966 125 D HN 0.436 nan 8.370 nan 0.000 0.456 126 A N 0.677 123.448 122.820 -0.081 0.000 2.014 126 A HA -0.056 4.265 4.320 0.001 0.000 0.218 126 A C 2.298 179.792 177.584 -0.149 0.000 1.163 126 A CA 0.569 52.541 52.037 -0.109 0.000 0.652 126 A CB -0.310 18.628 19.000 -0.104 0.000 0.808 126 A HN 0.140 nan 8.150 nan 0.000 0.449 127 V N 0.157 119.979 119.914 -0.154 0.000 3.444 127 V HA -0.084 4.037 4.120 0.001 0.000 0.271 127 V C 1.605 177.489 176.094 -0.350 0.000 1.188 127 V CA 0.992 63.139 62.300 -0.254 0.000 1.168 127 V CB -0.624 31.097 31.823 -0.171 0.000 0.810 127 V HN 0.531 nan 8.190 nan 0.000 0.500 128 I N -1.026 119.394 120.570 -0.250 0.000 4.338 128 I HA 0.147 4.317 4.170 0.001 0.000 0.315 128 I C 2.229 178.203 176.117 -0.237 0.000 1.262 128 I CA 0.521 61.645 61.300 -0.292 0.000 1.298 128 I CB -0.600 37.274 38.000 -0.210 0.000 1.257 128 I HN 0.215 nan 8.210 nan 0.000 0.444 129 R N 2.050 122.449 120.500 -0.169 0.000 2.109 129 R HA -0.165 4.176 4.340 0.001 0.000 0.227 129 R C 1.874 178.095 176.300 -0.131 0.000 1.132 129 R CA 2.841 58.864 56.100 -0.127 0.000 0.907 129 R CB -0.364 29.875 30.300 -0.102 0.000 0.825 129 R HN 0.352 nan 8.270 nan 0.000 0.432 130 T N -1.188 113.285 114.554 -0.136 0.000 3.252 130 T HA 0.018 4.369 4.350 0.001 0.000 0.250 130 T C 1.208 175.819 174.700 -0.148 0.000 1.123 130 T CA 0.130 62.156 62.100 -0.122 0.000 1.006 130 T CB 0.405 69.210 68.868 -0.104 0.000 0.992 130 T HN 0.231 nan 8.240 nan 0.000 0.547 131 Q N 1.885 121.563 119.800 -0.204 0.000 1.808 131 Q HA 0.501 4.841 4.340 0.001 0.000 0.286 131 Q C 1.277 177.184 176.000 -0.155 0.000 0.955 131 Q CA 1.802 57.460 55.803 -0.242 0.000 0.877 131 Q CB -0.631 27.855 28.738 -0.420 0.000 0.917 131 Q HN 0.666 nan 8.270 nan 0.000 0.436 132 G N -0.111 108.595 108.800 -0.157 0.000 2.428 132 G HA2 -0.215 3.746 3.960 0.001 0.000 0.202 132 G HA3 -0.215 3.746 3.960 0.001 0.000 0.202 132 G C -0.470 174.423 174.900 -0.012 0.000 1.247 132 G CA 0.075 45.130 45.100 -0.075 0.000 1.020 132 G HN 0.616 nan 8.290 nan 0.000 0.529 133 D N 0.611 121.025 120.400 0.023 0.000 2.352 133 D HA -0.003 4.638 4.640 0.001 0.000 0.232 133 D C 0.732 177.074 176.300 0.069 0.000 1.055 133 D CA 0.688 54.725 54.000 0.061 0.000 0.891 133 D CB 0.152 40.979 40.800 0.046 0.000 0.897 133 D HN 0.539 nan 8.370 nan 0.000 0.529 134 K N 1.449 121.887 120.400 0.062 0.000 2.234 134 K HA 0.297 4.618 4.320 0.001 0.000 0.282 134 K C -2.506 174.206 176.600 0.186 0.000 1.039 134 K CA -1.633 54.703 56.287 0.081 0.000 0.928 134 K CB 1.195 33.720 32.500 0.042 0.000 1.039 134 K HN -0.167 nan 8.250 nan 0.000 0.470 135 P HA 0.124 nan 4.420 nan 0.000 0.272 135 P C -1.285 176.182 177.300 0.279 0.000 1.240 135 P CA -0.078 63.115 63.100 0.154 0.000 0.791 135 P CB 0.301 32.012 31.700 0.019 0.000 0.978 136 F N -1.565 118.378 119.950 -0.012 0.000 2.688 136 F HA 0.583 5.111 4.527 0.001 0.000 0.308 136 F C -1.393 174.415 175.800 0.014 0.000 1.117 136 F CA -1.475 56.522 58.000 -0.005 0.000 0.976 136 F CB 0.569 39.561 39.000 -0.013 0.000 1.291 136 F HN 0.205 nan 8.300 nan 0.000 0.439 137 V N 0.151 120.119 119.914 0.090 0.000 2.769 137 V HA 0.895 5.016 4.120 0.001 0.000 0.312 137 V C -1.055 175.123 176.094 0.140 0.000 1.058 137 V CA -1.083 61.255 62.300 0.064 0.000 0.952 137 V CB 1.546 33.469 31.823 0.167 0.000 1.019 137 V HN 0.852 nan 8.190 nan 0.000 0.445 138 V N 3.419 123.401 119.914 0.112 0.000 2.305 138 V HA 0.754 4.875 4.120 0.001 0.000 0.275 138 V C 0.706 176.837 176.094 0.061 0.000 1.020 138 V CA 0.141 62.502 62.300 0.101 0.000 0.811 138 V CB 0.448 32.342 31.823 0.118 0.000 1.031 138 V HN 1.331 nan 8.190 nan 0.000 0.439 139 A N 3.329 126.162 122.820 0.021 0.000 2.271 139 A HA 0.973 5.294 4.320 0.001 0.000 0.288 139 A C 0.527 178.108 177.584 -0.006 0.000 1.094 139 A CA 0.209 52.245 52.037 -0.001 0.000 0.828 139 A CB 1.137 20.135 19.000 -0.004 0.000 1.091 139 A HN 1.252 nan 8.150 nan 0.000 0.493 140 G N -1.215 107.604 108.800 0.032 0.000 2.616 140 G HA2 0.479 4.440 3.960 0.001 0.000 0.294 140 G HA3 0.479 4.440 3.960 0.001 0.000 0.294 140 G C -1.841 173.131 174.900 0.120 0.000 1.489 140 G CA -0.633 44.519 45.100 0.087 0.000 0.836 140 G HN 1.122 nan 8.290 nan 0.000 0.527 141 H N 0.833 119.939 119.070 0.060 0.000 2.551 141 H HA 0.662 5.219 4.556 0.001 0.000 0.321 141 H C 1.006 176.323 175.328 -0.019 0.000 1.028 141 H CA 1.153 57.190 56.048 -0.019 0.000 1.215 141 H CB 1.400 31.133 29.762 -0.048 0.000 1.414 141 H HN 1.059 nan 8.280 nan 0.000 0.480 142 S N 3.338 118.736 115.700 -0.503 0.000 4.155 142 S HA -0.424 4.047 4.470 0.001 0.000 0.542 142 S C 1.969 176.532 174.600 -0.062 0.000 1.863 142 S CA 2.758 60.782 58.200 -0.293 0.000 4.239 142 S CB -1.674 61.307 63.200 -0.365 0.000 0.331 142 S HN 1.173 nan 8.310 nan 0.000 0.461 143 A N 1.088 123.895 122.820 -0.021 0.000 1.972 143 A HA 0.229 4.550 4.320 0.001 0.000 0.219 143 A C 2.484 180.068 177.584 -0.001 0.000 1.169 143 A CA 2.211 54.266 52.037 0.030 0.000 0.635 143 A CB -1.449 17.580 19.000 0.048 0.000 0.810 143 A HN 1.541 nan 8.150 nan 0.000 0.446 144 G N -0.916 107.881 108.800 -0.005 0.000 2.484 144 G HA2 0.143 4.104 3.960 0.001 0.000 0.218 144 G HA3 0.143 4.104 3.960 0.001 0.000 0.218 144 G C 1.517 176.416 174.900 -0.001 0.000 1.130 144 G CA 0.990 46.091 45.100 0.001 0.000 0.784 144 G HN 0.736 nan 8.290 nan 0.000 0.543 145 A N 0.376 123.195 122.820 -0.001 0.000 2.119 145 A HA 0.248 4.569 4.320 0.001 0.000 0.217 145 A C 2.226 179.839 177.584 0.049 0.000 1.153 145 A CA 0.590 52.629 52.037 0.004 0.000 0.692 145 A CB -0.190 18.774 19.000 -0.060 0.000 0.799 145 A HN 0.364 nan 8.150 nan 0.000 0.458 146 L N -1.204 120.021 121.223 0.003 0.000 2.341 146 L HA -0.046 4.295 4.340 0.001 0.000 0.214 146 L C 2.394 178.990 176.870 -0.457 0.000 1.115 146 L CA 0.335 55.095 54.840 -0.133 0.000 0.820 146 L CB -0.319 41.699 42.059 -0.069 0.000 0.944 146 L HN 0.316 nan 8.230 nan 0.000 0.452 147 M N -0.534 118.930 119.600 -0.227 0.000 2.325 147 M HA 0.081 4.561 4.480 0.001 0.000 0.265 147 M C 2.561 178.816 176.300 -0.076 0.000 1.094 147 M CA 1.292 56.468 55.300 -0.207 0.000 1.161 147 M CB -1.120 31.402 32.600 -0.130 0.000 1.358 147 M HN 0.178 nan 8.290 nan 0.000 0.446 148 A N -0.675 122.144 122.820 -0.003 0.000 2.019 148 A HA -0.198 4.123 4.320 0.001 0.000 0.219 148 A C 2.108 179.776 177.584 0.141 0.000 1.164 148 A CA 1.251 53.321 52.037 0.055 0.000 0.644 148 A CB -0.956 18.073 19.000 0.047 0.000 0.805 148 A HN 0.475 nan 8.150 nan 0.000 0.449 149 Y N 0.377 120.712 120.300 0.058 0.000 2.220 149 Y HA 0.042 4.593 4.550 0.001 0.000 0.291 149 Y C 2.614 178.662 175.900 0.246 0.000 1.129 149 Y CA 0.860 59.079 58.100 0.198 0.000 1.161 149 Y CB -0.506 38.201 38.460 0.412 0.000 0.997 149 Y HN 0.290 nan 8.280 nan 0.000 0.522 150 A N -0.359 122.600 122.820 0.232 0.000 2.019 150 A HA -0.155 4.166 4.320 0.001 0.000 0.219 150 A C 2.144 179.780 177.584 0.087 0.000 1.164 150 A CA 1.584 53.742 52.037 0.201 0.000 0.644 150 A CB -1.052 17.995 19.000 0.079 0.000 0.805 150 A HN 0.532 nan 8.150 nan 0.000 0.449 151 L N -0.684 120.576 121.223 0.061 0.000 2.109 151 L HA 0.042 4.383 4.340 0.001 0.000 0.207 151 L C 2.615 179.525 176.870 0.067 0.000 1.086 151 L CA 1.847 56.727 54.840 0.066 0.000 0.760 151 L CB -0.434 41.665 42.059 0.067 0.000 0.910 151 L HN 0.304 nan 8.230 nan 0.000 0.437 152 A N -1.803 121.037 122.820 0.033 0.000 1.968 152 A HA -0.115 4.205 4.320 0.001 0.000 0.217 152 A C 2.201 179.754 177.584 -0.052 0.000 1.169 152 A CA 1.938 53.974 52.037 -0.002 0.000 0.638 152 A CB -0.869 18.117 19.000 -0.024 0.000 0.812 152 A HN 0.470 nan 8.150 nan 0.000 0.446 153 T N -0.826 113.667 114.554 -0.102 0.000 2.978 153 T HA -0.022 4.329 4.350 0.001 0.000 0.262 153 T C 1.789 176.481 174.700 -0.014 0.000 1.063 153 T CA 1.363 63.403 62.100 -0.101 0.000 1.140 153 T CB -0.061 68.713 68.868 -0.157 0.000 0.886 153 T HN 0.532 nan 8.240 nan 0.000 0.470 154 E N 0.727 120.945 120.200 0.029 0.000 2.204 154 E HA -0.015 4.335 4.350 0.001 0.000 0.194 154 E C 1.250 177.887 176.600 0.062 0.000 0.989 154 E CA 0.595 57.028 56.400 0.056 0.000 0.824 154 E CB -0.196 29.550 29.700 0.076 0.000 0.756 154 E HN 0.206 nan 8.360 nan 0.000 0.477 155 L N 0.152 121.418 121.223 0.071 0.000 2.591 155 L HA 0.112 4.453 4.340 0.001 0.000 0.228 155 L C 1.383 178.289 176.870 0.061 0.000 1.133 155 L CA 0.338 55.243 54.840 0.107 0.000 0.880 155 L CB -0.428 41.739 42.059 0.179 0.000 1.033 155 L HN 0.217 nan 8.230 nan 0.000 0.450 156 L N 0.822 122.054 121.223 0.014 0.000 1.899 156 L HA -0.175 4.166 4.340 0.001 0.000 0.220 156 L C 1.955 178.816 176.870 -0.015 0.000 1.091 156 L CA 2.091 56.921 54.840 -0.016 0.000 0.781 156 L CB -0.724 41.311 42.059 -0.040 0.000 0.886 156 L HN 0.539 nan 8.230 nan 0.000 0.430 157 D N -1.183 119.207 120.400 -0.016 0.000 2.338 157 D HA -0.147 4.493 4.640 0.001 0.000 0.239 157 D C 1.870 178.161 176.300 -0.015 0.000 1.095 157 D CA 0.191 54.179 54.000 -0.020 0.000 0.888 157 D CB -0.061 40.728 40.800 -0.019 0.000 0.899 157 D HN 0.328 nan 8.370 nan 0.000 0.525 158 R N 0.965 121.465 120.500 0.000 0.000 2.056 158 R HA 0.017 4.357 4.340 0.001 0.000 0.227 158 R C 1.737 178.010 176.300 -0.045 0.000 1.149 158 R CA 2.548 58.654 56.100 0.011 0.000 0.937 158 R CB -0.367 29.973 30.300 0.066 0.000 0.835 158 R HN 0.239 nan 8.270 nan 0.000 0.430 159 G N -2.807 105.936 108.800 -0.094 0.000 3.990 159 G HA2 -0.038 3.922 3.960 0.001 0.000 0.213 159 G HA3 -0.038 3.922 3.960 0.001 0.000 0.213 159 G C -0.692 173.939 174.900 -0.450 0.000 0.849 159 G CA 0.022 44.936 45.100 -0.309 0.000 0.857 159 G HN 0.428 nan 8.290 nan 0.000 0.484 160 H N 1.981 121.092 119.070 0.069 0.000 2.379 160 H HA 0.397 4.954 4.556 0.001 0.000 0.229 160 H C -2.626 172.767 175.328 0.108 0.000 1.423 160 H CA -1.515 54.602 56.048 0.116 0.000 1.375 160 H CB 1.278 31.154 29.762 0.190 0.000 1.592 160 H HN 0.178 nan 8.280 nan 0.000 0.507 161 P HA 0.046 nan 4.420 nan 0.000 0.267 161 P C -2.405 174.779 177.300 -0.193 0.000 1.205 161 P CA -1.044 62.041 63.100 -0.026 0.000 0.765 161 P CB 1.378 33.050 31.700 -0.047 0.000 0.828 162 P HA 0.156 nan 4.420 nan 0.000 0.273 162 P C 0.992 178.061 177.300 -0.384 0.000 1.250 162 P CA -0.297 62.367 63.100 -0.728 0.000 0.793 162 P CB 0.952 32.254 31.700 -0.665 0.000 1.011 163 R N 0.099 120.368 120.500 -0.385 0.000 2.062 163 R HA 0.139 4.480 4.340 0.001 0.000 0.231 163 R C 1.367 177.563 176.300 -0.174 0.000 1.136 163 R CA 1.437 57.386 56.100 -0.251 0.000 0.948 163 R CB -1.180 28.964 30.300 -0.260 0.000 0.845 163 R HN 0.753 nan 8.270 nan 0.000 0.430 164 G N -1.233 107.526 108.800 -0.068 0.000 2.606 164 G HA2 0.457 4.418 3.960 0.001 0.000 0.300 164 G HA3 0.457 4.418 3.960 0.001 0.000 0.300 164 G C -1.591 173.520 174.900 0.352 0.000 1.360 164 G CA -0.163 45.090 45.100 0.254 0.000 0.783 164 G HN 0.071 nan 8.290 nan 0.000 0.484 165 V N -2.140 118.023 119.914 0.416 0.000 2.567 165 V HA 0.632 4.753 4.120 0.001 0.000 0.298 165 V C -0.556 175.486 176.094 -0.086 0.000 1.047 165 V CA -0.932 61.460 62.300 0.153 0.000 0.880 165 V CB 1.254 33.162 31.823 0.141 0.000 1.009 165 V HN 0.726 nan 8.190 nan 0.000 0.429 166 V N 6.277 126.108 119.914 -0.139 0.000 2.276 166 V HA 0.277 4.397 4.120 0.001 0.000 0.249 166 V C 0.445 176.421 176.094 -0.197 0.000 1.160 166 V CA -0.098 62.028 62.300 -0.289 0.000 1.042 166 V CB 0.380 32.076 31.823 -0.211 0.000 1.224 166 V HN 0.780 nan 8.190 nan 0.000 0.496 167 L N 5.822 126.882 121.223 -0.272 0.000 2.401 167 L HA 0.396 4.737 4.340 0.001 0.000 0.283 167 L C 0.204 176.917 176.870 -0.262 0.000 1.151 167 L CA -0.005 54.673 54.840 -0.269 0.000 0.942 167 L CB 0.076 41.859 42.059 -0.459 0.000 1.283 167 L HN 0.457 nan 8.230 nan 0.000 0.442 168 I N 3.049 123.534 120.570 -0.141 0.000 2.588 168 I HA -0.056 4.115 4.170 0.001 0.000 0.283 168 I C 0.980 177.011 176.117 -0.144 0.000 1.119 168 I CA 0.012 61.256 61.300 -0.094 0.000 1.419 168 I CB 0.266 38.307 38.000 0.069 0.000 1.394 168 I HN 0.587 nan 8.210 nan 0.000 0.562 169 D N 4.472 124.758 120.400 -0.189 0.000 2.779 169 D HA -0.191 4.450 4.640 0.001 0.000 0.223 169 D C -0.580 175.561 176.300 -0.265 0.000 1.227 169 D CA 0.449 54.299 54.000 -0.250 0.000 0.653 169 D CB -0.350 40.306 40.800 -0.239 0.000 0.973 169 D HN 0.204 nan 8.370 nan 0.000 0.402 170 V N 2.093 121.853 119.914 -0.257 0.000 2.498 170 V HA 0.302 4.423 4.120 0.001 0.000 0.279 170 V C -0.448 175.588 176.094 -0.097 0.000 1.048 170 V CA -0.512 61.709 62.300 -0.131 0.000 0.967 170 V CB 0.854 32.589 31.823 -0.146 0.000 0.988 170 V HN 0.189 nan 8.190 nan 0.000 0.473 171 Y N 7.209 127.556 120.300 0.079 0.000 2.491 171 Y HA 0.447 4.998 4.550 0.001 0.000 0.334 171 Y C -2.010 173.980 175.900 0.150 0.000 0.969 171 Y CA -2.320 55.840 58.100 0.100 0.000 1.241 171 Y CB 1.535 40.036 38.460 0.069 0.000 1.105 171 Y HN 0.597 nan 8.280 nan 0.000 0.503 172 P HA 0.061 nan 4.420 nan 0.000 0.265 172 P C -2.515 174.897 177.300 0.187 0.000 1.222 172 P CA -0.914 62.310 63.100 0.206 0.000 0.767 172 P CB 0.387 32.156 31.700 0.116 0.000 0.801 173 P HA 0.086 nan 4.420 nan 0.000 0.269 173 P C 0.848 178.203 177.300 0.092 0.000 1.209 173 P CA 0.699 63.886 63.100 0.144 0.000 0.776 173 P CB 0.399 32.205 31.700 0.177 0.000 0.876 174 G N 1.020 109.873 108.800 0.088 0.000 2.249 174 G HA2 -0.279 3.682 3.960 0.001 0.000 0.273 174 G HA3 -0.279 3.682 3.960 0.001 0.000 0.273 174 G C 0.545 175.506 174.900 0.102 0.000 1.036 174 G CA 0.992 46.130 45.100 0.063 0.000 0.824 174 G HN 0.785 nan 8.290 nan 0.000 0.504 175 H N -1.336 117.733 119.070 -0.002 0.000 3.049 175 H HA 0.238 4.795 4.556 0.001 0.000 0.212 175 H C 0.996 176.347 175.328 0.038 0.000 0.894 175 H CA 1.164 57.204 56.048 -0.013 0.000 0.968 175 H CB 0.444 30.170 29.762 -0.059 0.000 1.271 175 H HN 0.393 nan 8.280 nan 0.000 0.531 176 Q N 1.473 121.239 119.800 -0.057 0.000 3.075 176 Q HA 0.200 4.540 4.340 0.001 0.000 0.318 176 Q C -0.296 175.725 176.000 0.035 0.000 0.907 176 Q CA -0.246 55.517 55.803 -0.065 0.000 0.882 176 Q CB 1.281 30.005 28.738 -0.024 0.000 1.386 176 Q HN 0.372 nan 8.270 nan 0.000 0.408 177 D N 0.950 121.375 120.400 0.042 0.000 2.218 177 D HA -0.169 4.472 4.640 0.001 0.000 0.204 177 D C 1.495 177.829 176.300 0.057 0.000 0.976 177 D CA 1.204 55.237 54.000 0.054 0.000 0.853 177 D CB 0.414 41.245 40.800 0.052 0.000 0.939 177 D HN 0.506 nan 8.370 nan 0.000 0.481 178 A N 0.748 123.599 122.820 0.052 0.000 1.898 178 A HA -0.071 4.250 4.320 0.001 0.000 0.214 178 A C 2.170 179.800 177.584 0.078 0.000 1.183 178 A CA 0.844 52.917 52.037 0.060 0.000 0.622 178 A CB -0.120 18.903 19.000 0.037 0.000 0.824 178 A HN 0.027 nan 8.150 nan 0.000 0.444 179 M N -0.360 119.268 119.600 0.046 0.000 2.248 179 M HA -0.013 4.468 4.480 0.001 0.000 0.265 179 M C 1.916 178.081 176.300 -0.227 0.000 1.079 179 M CA 1.200 56.475 55.300 -0.042 0.000 1.150 179 M CB -1.499 31.090 32.600 -0.018 0.000 1.366 179 M HN 0.542 nan 8.290 nan 0.000 0.433 180 N N 1.288 119.850 118.700 -0.231 0.000 2.025 180 N HA -0.100 4.641 4.740 0.001 0.000 0.194 180 N C 1.533 177.000 175.510 -0.071 0.000 1.044 180 N CA 2.406 55.325 53.050 -0.219 0.000 0.851 180 N CB -0.229 38.250 38.487 -0.014 0.000 1.036 180 N HN 0.273 nan 8.380 nan 0.000 0.422 181 A N -1.468 121.371 122.820 0.032 0.000 2.121 181 A HA -0.065 4.255 4.320 0.001 0.000 0.218 181 A C 1.980 179.633 177.584 0.115 0.000 1.154 181 A CA 0.865 52.946 52.037 0.074 0.000 0.679 181 A CB -1.181 17.875 19.000 0.092 0.000 0.795 181 A HN 0.668 nan 8.150 nan 0.000 0.458 182 W N 0.376 121.637 121.300 -0.064 0.000 2.584 182 W HA 0.029 4.689 4.660 0.001 0.000 0.264 182 W C 1.466 177.945 176.519 -0.067 0.000 1.264 182 W CA 1.172 58.495 57.345 -0.037 0.000 1.306 182 W CB -0.021 29.440 29.460 0.002 0.000 1.110 182 W HN 0.253 nan 8.180 nan 0.000 0.606 183 L N -0.018 121.168 121.223 -0.062 0.000 2.131 183 L HA -0.093 4.248 4.340 0.001 0.000 0.206 183 L C 2.261 179.038 176.870 -0.155 0.000 1.087 183 L CA 1.462 56.173 54.840 -0.215 0.000 0.767 183 L CB -0.971 40.898 42.059 -0.318 0.000 0.917 183 L HN -0.100 nan 8.230 nan 0.000 0.441 184 E N 1.046 121.200 120.200 -0.078 0.000 2.204 184 E HA -0.208 4.143 4.350 0.001 0.000 0.194 184 E C 1.851 178.419 176.600 -0.055 0.000 0.989 184 E CA 1.129 57.526 56.400 -0.005 0.000 0.824 184 E CB 0.049 29.782 29.700 0.054 0.000 0.756 184 E HN 0.435 nan 8.360 nan 0.000 0.477 185 E N -0.424 119.696 120.200 -0.134 0.000 2.347 185 E HA -0.085 4.265 4.350 0.001 0.000 0.196 185 E C 1.538 177.981 176.600 -0.262 0.000 1.008 185 E CA 0.174 56.463 56.400 -0.185 0.000 0.852 185 E CB 0.116 29.692 29.700 -0.207 0.000 0.783 185 E HN 0.240 nan 8.360 nan 0.000 0.505 186 L N 0.432 121.475 121.223 -0.301 0.000 2.202 186 L HA -0.008 4.333 4.340 0.001 0.000 0.205 186 L C 1.998 178.776 176.870 -0.153 0.000 1.083 186 L CA 1.351 56.022 54.840 -0.281 0.000 0.790 186 L CB -0.638 41.221 42.059 -0.333 0.000 0.942 186 L HN 0.092 nan 8.230 nan 0.000 0.452 187 T N 0.496 115.035 114.554 -0.026 0.000 2.849 187 T HA -0.164 4.186 4.350 0.001 0.000 0.270 187 T C 1.850 176.490 174.700 -0.100 0.000 1.066 187 T CA 1.264 63.373 62.100 0.014 0.000 1.130 187 T CB -0.072 68.898 68.868 0.169 0.000 0.864 187 T HN 0.437 nan 8.240 nan 0.000 0.481 188 A N 1.526 124.236 122.820 -0.182 0.000 1.929 188 A HA -0.060 4.260 4.320 0.001 0.000 0.216 188 A C 2.622 180.143 177.584 -0.105 0.000 1.176 188 A CA 1.881 53.779 52.037 -0.231 0.000 0.628 188 A CB -0.972 17.834 19.000 -0.323 0.000 0.816 188 A HN 0.616 nan 8.150 nan 0.000 0.444 189 T N -2.486 111.988 114.554 -0.133 0.000 2.904 189 T HA 0.049 4.399 4.350 0.001 0.000 0.267 189 T C 0.702 175.354 174.700 -0.080 0.000 1.059 189 T CA 0.795 62.827 62.100 -0.114 0.000 1.137 189 T CB -0.380 68.404 68.868 -0.139 0.000 0.879 189 T HN 0.161 nan 8.240 nan 0.000 0.467 190 L N 1.438 122.580 121.223 -0.134 0.000 2.356 190 L HA 0.512 4.853 4.340 0.001 0.000 0.282 190 L C -0.987 175.849 176.870 -0.056 0.000 1.132 190 L CA -0.748 53.981 54.840 -0.185 0.000 0.923 190 L CB -0.481 41.296 42.059 -0.469 0.000 1.278 190 L HN 0.335 nan 8.230 nan 0.000 0.436 191 F N 3.857 123.723 119.950 -0.141 0.000 2.566 191 F HA 0.285 4.812 4.527 0.001 0.000 0.352 191 F C -0.148 175.615 175.800 -0.062 0.000 1.534 191 F CA -0.620 57.331 58.000 -0.082 0.000 1.097 191 F CB 0.581 39.538 39.000 -0.072 0.000 1.488 191 F HN 0.557 nan 8.300 nan 0.000 0.562 192 D N 1.768 122.187 120.400 0.032 0.000 2.736 192 D HA 0.208 4.849 4.640 0.001 0.000 0.293 192 D C -0.225 176.063 176.300 -0.021 0.000 1.241 192 D CA -0.357 53.655 54.000 0.020 0.000 0.965 192 D CB 0.436 41.230 40.800 -0.010 0.000 0.992 192 D HN 0.103 nan 8.370 nan 0.000 0.510 193 R N 2.014 122.505 120.500 -0.016 0.000 1.761 193 R HA -0.112 4.229 4.340 0.001 0.000 0.392 193 R C -0.082 176.167 176.300 -0.085 0.000 1.218 193 R CA 0.414 56.490 56.100 -0.039 0.000 0.940 193 R CB -0.704 29.584 30.300 -0.020 0.000 2.917 193 R HN 0.680 nan 8.270 nan 0.000 0.491 194 E N 1.198 121.326 120.200 -0.119 0.000 2.280 194 E HA 0.240 4.591 4.350 0.001 0.000 0.261 194 E C 1.068 177.612 176.600 -0.093 0.000 1.088 194 E CA 0.070 56.400 56.400 -0.117 0.000 0.915 194 E CB 0.421 30.029 29.700 -0.154 0.000 1.141 194 E HN 0.534 nan 8.360 nan 0.000 0.433 195 T N -1.886 112.609 114.554 -0.098 0.000 2.833 195 T HA -0.007 4.344 4.350 0.001 0.000 0.269 195 T C 0.881 175.469 174.700 -0.186 0.000 1.054 195 T CA 0.701 62.714 62.100 -0.145 0.000 1.135 195 T CB -0.163 68.590 68.868 -0.192 0.000 0.869 195 T HN 0.252 nan 8.240 nan 0.000 0.466 196 V N 1.195 121.002 119.914 -0.179 0.000 2.686 196 V HA 0.450 4.570 4.120 0.001 0.000 0.306 196 V C 0.013 176.067 176.094 -0.067 0.000 1.065 196 V CA -1.449 60.768 62.300 -0.138 0.000 0.894 196 V CB 1.975 33.686 31.823 -0.187 0.000 1.004 196 V HN 0.236 nan 8.190 nan 0.000 0.424 197 R N 3.310 123.790 120.500 -0.034 0.000 2.583 197 R HA 0.160 4.501 4.340 0.001 0.000 0.274 197 R C -0.258 176.053 176.300 0.020 0.000 0.998 197 R CA 0.285 56.386 56.100 0.003 0.000 1.081 197 R CB 0.314 30.625 30.300 0.019 0.000 0.940 197 R HN 0.654 nan 8.270 nan 0.000 0.413 198 M N 4.662 124.286 119.600 0.040 0.000 2.435 198 M HA 0.067 4.548 4.480 0.001 0.000 0.344 198 M C -0.468 175.876 176.300 0.074 0.000 1.329 198 M CA -0.115 55.218 55.300 0.054 0.000 1.320 198 M CB 0.465 33.101 32.600 0.059 0.000 1.309 198 M HN 0.463 nan 8.290 nan 0.000 0.451 199 D N 0.733 121.171 120.400 0.063 0.000 2.393 199 D HA -0.035 4.606 4.640 0.001 0.000 0.246 199 D C 1.132 177.464 176.300 0.054 0.000 1.275 199 D CA -0.301 53.735 54.000 0.060 0.000 0.979 199 D CB 0.751 41.585 40.800 0.057 0.000 1.101 199 D HN 0.544 nan 8.370 nan 0.000 0.505 200 D N -0.550 119.878 120.400 0.048 0.000 2.219 200 D HA -0.178 4.462 4.640 0.001 0.000 0.205 200 D C 1.528 177.848 176.300 0.033 0.000 0.970 200 D CA 1.409 55.431 54.000 0.037 0.000 0.851 200 D CB -0.596 40.224 40.800 0.033 0.000 0.943 200 D HN 0.495 nan 8.370 nan 0.000 0.488 201 T N -0.244 114.338 114.554 0.047 0.000 2.746 201 T HA -0.128 4.223 4.350 0.001 0.000 0.267 201 T C 2.031 176.785 174.700 0.089 0.000 1.039 201 T CA 0.747 62.880 62.100 0.055 0.000 1.142 201 T CB -0.451 68.456 68.868 0.064 0.000 0.866 201 T HN 0.160 nan 8.240 nan 0.000 0.444 202 R N 0.581 121.167 120.500 0.144 0.000 2.313 202 R HA 0.356 4.697 4.340 0.001 0.000 0.199 202 R C 1.774 178.173 176.300 0.165 0.000 0.958 202 R CA 0.144 56.407 56.100 0.273 0.000 1.047 202 R CB -0.241 30.218 30.300 0.266 0.000 0.955 202 R HN 0.422 nan 8.270 nan 0.000 0.481 203 L N -0.652 120.599 121.223 0.047 0.000 2.425 203 L HA 0.017 4.358 4.340 0.001 0.000 0.215 203 L C 2.284 179.139 176.870 -0.026 0.000 1.065 203 L CA 0.884 55.698 54.840 -0.043 0.000 0.842 203 L CB -0.007 41.986 42.059 -0.110 0.000 1.033 203 L HN 0.184 nan 8.230 nan 0.000 0.474 204 T N -3.032 111.514 114.554 -0.012 0.000 3.014 204 T HA 0.082 4.433 4.350 0.001 0.000 0.263 204 T C 1.825 176.515 174.700 -0.017 0.000 1.078 204 T CA 0.688 62.772 62.100 -0.026 0.000 1.135 204 T CB 0.042 68.897 68.868 -0.021 0.000 0.895 204 T HN 0.187 nan 8.240 nan 0.000 0.480 205 A N 1.342 124.156 122.820 -0.010 0.000 2.014 205 A HA 0.262 4.583 4.320 0.001 0.000 0.218 205 A C 2.210 179.860 177.584 0.111 0.000 1.163 205 A CA 1.083 53.083 52.037 -0.062 0.000 0.652 205 A CB -0.721 18.115 19.000 -0.273 0.000 0.808 205 A HN 0.469 nan 8.150 nan 0.000 0.449 206 L N 0.157 121.491 121.223 0.184 0.000 1.994 206 L HA -0.002 4.338 4.340 0.001 0.000 0.208 206 L C 2.298 179.275 176.870 0.178 0.000 1.071 206 L CA 2.530 57.519 54.840 0.249 0.000 0.745 206 L CB -1.087 41.079 42.059 0.177 0.000 0.892 206 L HN 0.248 nan 8.230 nan 0.000 0.431 207 G N -1.364 107.486 108.800 0.083 0.000 2.471 207 G HA2 -0.133 3.828 3.960 0.001 0.000 0.219 207 G HA3 -0.133 3.828 3.960 0.001 0.000 0.219 207 G C 1.527 176.444 174.900 0.028 0.000 1.125 207 G CA 0.703 45.832 45.100 0.048 0.000 0.775 207 G HN 0.669 nan 8.290 nan 0.000 0.548 208 A N 0.120 122.935 122.820 -0.007 0.000 1.872 208 A HA 0.104 4.425 4.320 0.001 0.000 0.214 208 A C 2.144 179.653 177.584 -0.126 0.000 1.187 208 A CA 1.081 53.055 52.037 -0.106 0.000 0.614 208 A CB -0.544 18.336 19.000 -0.200 0.000 0.826 208 A HN 0.399 nan 8.150 nan 0.000 0.442 209 Y N -0.304 120.002 120.300 0.010 0.000 2.373 209 Y HA -0.155 4.396 4.550 0.001 0.000 0.293 209 Y C 2.242 178.167 175.900 0.042 0.000 1.129 209 Y CA 1.262 59.379 58.100 0.027 0.000 1.226 209 Y CB -0.122 38.386 38.460 0.081 0.000 1.000 209 Y HN 0.536 nan 8.280 nan 0.000 0.549 210 D N 0.166 120.685 120.400 0.197 0.000 2.144 210 D HA -0.208 4.432 4.640 0.001 0.000 0.199 210 D C 2.217 178.585 176.300 0.113 0.000 0.984 210 D CA 1.138 55.228 54.000 0.149 0.000 0.834 210 D CB 0.039 40.917 40.800 0.131 0.000 0.955 210 D HN 0.040 nan 8.370 nan 0.000 0.465 211 R N -0.190 120.353 120.500 0.072 0.000 2.092 211 R HA 0.008 4.348 4.340 0.001 0.000 0.231 211 R C 2.242 178.579 176.300 0.062 0.000 1.119 211 R CA 1.003 57.132 56.100 0.048 0.000 0.970 211 R CB -0.365 29.934 30.300 -0.000 0.000 0.864 211 R HN 0.263 nan 8.270 nan 0.000 0.440 212 L N -0.198 121.058 121.223 0.055 0.000 1.994 212 L HA -0.152 4.189 4.340 0.001 0.000 0.208 212 L C 2.514 179.476 176.870 0.152 0.000 1.071 212 L CA 2.032 56.916 54.840 0.073 0.000 0.745 212 L CB -1.070 41.017 42.059 0.047 0.000 0.892 212 L HN 0.443 nan 8.230 nan 0.000 0.431 213 T N -2.937 111.707 114.554 0.150 0.000 2.995 213 T HA -0.034 4.317 4.350 0.001 0.000 0.269 213 T C 1.832 176.703 174.700 0.285 0.000 1.091 213 T CA 0.774 62.988 62.100 0.190 0.000 1.128 213 T CB -0.540 68.395 68.868 0.112 0.000 0.891 213 T HN 0.385 nan 8.240 nan 0.000 0.492 214 G N 1.365 110.287 108.800 0.203 0.000 2.484 214 G HA2 -0.149 3.812 3.960 0.001 0.000 0.215 214 G HA3 -0.149 3.812 3.960 0.001 0.000 0.215 214 G C 1.542 176.548 174.900 0.176 0.000 1.219 214 G CA 0.418 45.622 45.100 0.173 0.000 0.791 214 G HN 0.578 nan 8.290 nan 0.000 0.550 215 Q N -0.966 118.929 119.800 0.158 0.000 2.482 215 Q HA 0.020 4.360 4.340 0.001 0.000 0.209 215 Q C 0.098 176.195 176.000 0.162 0.000 0.961 215 Q CA -0.398 55.480 55.803 0.124 0.000 0.945 215 Q CB 0.162 28.951 28.738 0.085 0.000 1.012 215 Q HN 0.542 nan 8.270 nan 0.000 0.515 216 W N 2.642 123.974 121.300 0.052 0.000 2.437 216 W HA 0.108 4.769 4.660 0.001 0.000 0.312 216 W C -0.520 176.037 176.519 0.063 0.000 1.242 216 W CA -0.427 56.958 57.345 0.067 0.000 1.340 216 W CB 0.530 30.047 29.460 0.095 0.000 1.327 216 W HN -0.204 nan 8.180 nan 0.000 0.476 217 R N 7.928 128.098 120.500 -0.552 0.000 2.343 217 R HA 0.362 4.703 4.340 0.001 0.000 0.320 217 R C -2.137 173.637 176.300 -0.877 0.000 0.956 217 R CA -2.103 53.646 56.100 -0.585 0.000 0.836 217 R CB 0.610 30.732 30.300 -0.296 0.000 1.151 217 R HN 0.450 nan 8.270 nan 0.000 0.450 218 P HA 0.178 nan 4.420 nan 0.000 0.269 218 P C -0.424 176.864 177.300 -0.020 0.000 1.215 218 P CA -0.323 62.501 63.100 -0.461 0.000 0.780 218 P CB 1.270 32.873 31.700 -0.161 0.000 0.898 219 R N 0.626 121.191 120.500 0.109 0.000 2.902 219 R HA 0.282 4.622 4.340 0.001 0.000 0.258 219 R C -0.017 176.235 176.300 -0.080 0.000 1.071 219 R CA -0.755 55.393 56.100 0.081 0.000 1.024 219 R CB 1.156 31.450 30.300 -0.011 0.000 1.184 219 R HN 0.417 nan 8.270 nan 0.000 0.492 220 E N 0.725 120.824 120.200 -0.170 0.000 2.392 220 E HA 0.083 4.433 4.350 0.001 0.000 0.264 220 E C -0.496 175.929 176.600 -0.292 0.000 1.024 220 E CA 0.382 56.537 56.400 -0.410 0.000 0.903 220 E CB 1.361 30.953 29.700 -0.181 0.000 0.963 220 E HN 0.475 nan 8.360 nan 0.000 0.432 221 T N -0.064 114.291 114.554 -0.332 0.000 2.754 221 T HA 0.559 4.909 4.350 0.001 0.000 0.296 221 T C -0.449 174.177 174.700 -0.123 0.000 1.205 221 T CA -0.215 61.774 62.100 -0.185 0.000 1.009 221 T CB 1.585 70.344 68.868 -0.181 0.000 1.368 221 T HN 0.453 nan 8.240 nan 0.000 0.509 222 G N 1.630 110.387 108.800 -0.072 0.000 4.637 222 G HA2 0.533 4.494 3.960 0.001 0.000 0.294 222 G HA3 0.533 4.494 3.960 0.001 0.000 0.294 222 G C -0.611 174.283 174.900 -0.011 0.000 1.215 222 G CA -0.208 44.872 45.100 -0.034 0.000 0.943 222 G HN 0.555 nan 8.290 nan 0.000 0.572 223 L N 0.560 121.790 121.223 0.012 0.000 2.346 223 L HA 0.497 4.837 4.340 0.001 0.000 0.274 223 L C -2.317 174.631 176.870 0.130 0.000 1.007 223 L CA -2.101 52.764 54.840 0.042 0.000 0.818 223 L CB 2.556 44.625 42.059 0.015 0.000 1.284 223 L HN -0.048 nan 8.230 nan 0.000 0.424 224 P HA 0.293 nan 4.420 nan 0.000 0.277 224 P C -1.056 176.452 177.300 0.347 0.000 1.240 224 P CA -0.322 62.961 63.100 0.305 0.000 0.798 224 P CB 0.880 32.824 31.700 0.406 0.000 0.979 225 T N 2.300 116.982 114.554 0.212 0.000 2.930 225 T HA 0.250 4.601 4.350 0.001 0.000 0.313 225 T C -0.441 174.113 174.700 -0.243 0.000 1.019 225 T CA -0.292 61.775 62.100 -0.055 0.000 1.004 225 T CB 0.322 69.064 68.868 -0.210 0.000 0.987 225 T HN 0.165 nan 8.240 nan 0.000 0.456 226 L N 5.105 125.949 121.223 -0.633 0.000 2.480 226 L HA 0.461 4.802 4.340 0.001 0.000 0.243 226 L C -0.144 176.419 176.870 -0.511 0.000 1.315 226 L CA -0.290 54.081 54.840 -0.783 0.000 1.231 226 L CB -0.455 40.664 42.059 -1.566 0.000 1.444 226 L HN 0.626 nan 8.230 nan 0.000 0.409 227 L N 2.920 123.930 121.223 -0.355 0.000 2.477 227 L HA 0.214 4.555 4.340 0.001 0.000 0.272 227 L C -0.174 176.532 176.870 -0.273 0.000 1.157 227 L CA -0.190 54.441 54.840 -0.348 0.000 0.889 227 L CB 0.654 42.475 42.059 -0.396 0.000 1.158 227 L HN 0.206 nan 8.230 nan 0.000 0.473 228 V N 3.991 123.737 119.914 -0.281 0.000 2.953 228 V HA 0.274 4.395 4.120 0.001 0.000 0.304 228 V C 0.353 176.300 176.094 -0.246 0.000 1.073 228 V CA -0.319 61.822 62.300 -0.264 0.000 1.064 228 V CB 1.481 33.168 31.823 -0.227 0.000 1.047 228 V HN 0.831 nan 8.190 nan 0.000 0.478 229 S N 1.396 116.947 115.700 -0.248 0.000 2.526 229 S HA 0.746 5.216 4.470 0.001 0.000 0.293 229 S C -0.242 174.228 174.600 -0.216 0.000 1.092 229 S CA -0.273 57.769 58.200 -0.264 0.000 0.980 229 S CB 1.439 64.469 63.200 -0.283 0.000 1.048 229 S HN 1.211 nan 8.310 nan 0.000 0.483 230 A N 3.165 125.864 122.820 -0.201 0.000 2.440 230 A HA 0.570 4.890 4.320 0.001 0.000 0.251 230 A C 1.249 178.870 177.584 0.060 0.000 1.089 230 A CA 0.149 52.177 52.037 -0.015 0.000 0.779 230 A CB -0.069 19.048 19.000 0.195 0.000 1.022 230 A HN 1.084 nan 8.150 nan 0.000 0.492 231 G N 1.010 109.886 108.800 0.127 0.000 2.518 231 G HA2 0.074 4.035 3.960 0.001 0.000 0.213 231 G HA3 0.074 4.035 3.960 0.001 0.000 0.213 231 G C 0.453 175.555 174.900 0.336 0.000 1.226 231 G CA 0.067 45.270 45.100 0.171 0.000 0.822 231 G HN 0.764 nan 8.290 nan 0.000 0.546 232 E N 1.394 121.720 120.200 0.210 0.000 2.259 232 E HA 0.266 4.616 4.350 0.001 0.000 0.281 232 E C -2.140 174.509 176.600 0.083 0.000 1.027 232 E CA -1.564 54.914 56.400 0.130 0.000 0.838 232 E CB 1.836 31.584 29.700 0.079 0.000 1.066 232 E HN 0.151 nan 8.360 nan 0.000 0.401 233 P HA 0.096 nan 4.420 nan 0.000 0.297 233 P C 0.467 177.673 177.300 -0.156 0.000 1.303 233 P CA -0.464 62.324 63.100 -0.520 0.000 0.753 233 P CB 0.540 31.648 31.700 -0.987 0.000 1.281 234 M N -1.101 118.424 119.600 -0.124 0.000 2.193 234 M HA 0.188 4.669 4.480 0.001 0.000 0.265 234 M C 0.838 177.180 176.300 0.070 0.000 1.071 234 M CA 1.874 57.215 55.300 0.068 0.000 1.140 234 M CB -0.867 31.879 32.600 0.244 0.000 1.369 234 M HN 0.521 nan 8.290 nan 0.000 0.423 235 G N -2.141 106.688 108.800 0.048 0.000 2.565 235 G HA2 0.364 4.325 3.960 0.001 0.000 0.142 235 G HA3 0.364 4.325 3.960 0.001 0.000 0.142 235 G C -2.660 172.278 174.900 0.064 0.000 1.181 235 G CA -0.815 44.325 45.100 0.067 0.000 1.066 235 G HN 0.105 nan 8.290 nan 0.000 0.530 236 P HA 0.348 nan 4.420 nan 0.000 0.267 236 P C -1.205 176.188 177.300 0.155 0.000 1.205 236 P CA 0.180 63.324 63.100 0.073 0.000 0.765 236 P CB 0.543 32.266 31.700 0.039 0.000 0.828 237 W N 3.917 125.114 121.300 -0.173 0.000 3.615 237 W HA 0.191 4.851 4.660 0.001 0.000 0.319 237 W C -2.167 174.274 176.519 -0.129 0.000 1.172 237 W CA -1.279 55.937 57.345 -0.215 0.000 1.240 237 W CB 1.693 30.901 29.460 -0.419 0.000 1.313 237 W HN 0.420 nan 8.180 nan 0.000 0.487 238 P HA -0.066 nan 4.420 nan 0.000 0.211 238 P C 0.323 177.649 177.300 0.043 0.000 1.158 238 P CA 1.023 64.046 63.100 -0.128 0.000 0.704 238 P CB 0.126 31.677 31.700 -0.247 0.000 0.618 239 D N -0.526 119.899 120.400 0.041 0.000 2.507 239 D HA 0.004 4.644 4.640 0.001 0.000 0.280 239 D C -0.418 176.048 176.300 0.276 0.000 1.219 239 D CA -0.421 53.660 54.000 0.135 0.000 1.085 239 D CB -0.028 40.810 40.800 0.063 0.000 1.134 239 D HN 0.092 nan 8.370 nan 0.000 0.583 240 D N 0.068 120.596 120.400 0.214 0.000 2.422 240 D HA 0.020 4.660 4.640 0.001 0.000 0.263 240 D C -0.020 176.423 176.300 0.237 0.000 1.334 240 D CA 0.404 54.532 54.000 0.214 0.000 1.105 240 D CB 0.534 41.395 40.800 0.102 0.000 1.107 240 D HN 0.266 nan 8.370 nan 0.000 0.522 241 S N 2.293 118.252 115.700 0.432 0.000 2.818 241 S HA 0.053 4.523 4.470 0.001 0.000 0.251 241 S C 0.798 175.693 174.600 0.491 0.000 1.083 241 S CA -0.592 57.865 58.200 0.428 0.000 0.871 241 S CB 0.350 63.835 63.200 0.475 0.000 0.831 241 S HN 0.585 nan 8.310 nan 0.000 0.470 242 W N 2.483 123.944 121.300 0.269 0.000 1.763 242 W HA 0.594 5.255 4.660 0.001 0.000 0.619 242 W C -0.133 176.394 176.519 0.013 0.000 1.755 242 W CA -0.079 57.267 57.345 0.002 0.000 1.933 242 W CB -1.240 27.927 29.460 -0.489 0.000 3.002 242 W HN 0.240 nan 8.180 nan 0.000 0.782 243 K N 1.679 121.792 120.400 -0.479 0.000 7.314 243 K HA -0.167 4.153 4.320 0.001 0.000 0.694 243 K C -2.564 173.735 176.600 -0.501 0.000 2.568 243 K CA 0.156 55.975 56.287 -0.781 0.000 1.889 243 K CB -0.712 31.205 32.500 -0.972 0.000 2.060 243 K HN 0.250 nan 8.250 nan 0.000 0.284 244 P HA 0.007 nan 4.420 nan 0.000 0.271 244 P C -0.176 176.957 177.300 -0.278 0.000 1.220 244 P CA 0.032 62.767 63.100 -0.609 0.000 0.768 244 P CB 1.207 32.578 31.700 -0.549 0.000 0.848 245 T N 0.625 115.100 114.554 -0.133 0.000 2.804 245 T HA 0.611 4.961 4.350 0.001 0.000 0.272 245 T C -1.233 173.615 174.700 0.248 0.000 0.986 245 T CA -0.824 61.324 62.100 0.080 0.000 0.999 245 T CB 1.693 70.643 68.868 0.137 0.000 1.307 245 T HN 0.561 nan 8.240 nan 0.000 0.586 246 W N 0.774 122.027 121.300 -0.078 0.000 3.573 246 W HA 0.303 4.964 4.660 0.002 0.000 0.306 246 W C -2.209 174.179 176.519 -0.219 0.000 1.227 246 W CA -1.946 55.249 57.345 -0.249 0.000 1.212 246 W CB 2.144 31.224 29.460 -0.632 0.000 1.331 246 W HN 0.638 nan 8.180 nan 0.000 0.524 247 P HA -0.048 nan 4.420 nan 0.000 0.221 247 P C 0.324 177.234 177.300 -0.650 0.000 1.150 247 P CA 1.202 63.791 63.100 -0.851 0.000 0.800 247 P CB 0.440 31.360 31.700 -1.302 0.000 0.787 248 F N 0.307 120.150 119.950 -0.178 0.000 2.403 248 F HA 0.409 4.937 4.527 0.001 0.000 0.326 248 F C 1.220 177.219 175.800 0.332 0.000 1.099 248 F CA -1.723 56.338 58.000 0.101 0.000 1.036 248 F CB -0.108 39.002 39.000 0.183 0.000 1.336 248 F HN -0.266 nan 8.300 nan 0.000 0.497 249 E N 0.627 121.127 120.200 0.501 0.000 2.331 249 E HA 0.272 4.623 4.350 0.001 0.000 0.272 249 E C -0.868 176.028 176.600 0.493 0.000 1.036 249 E CA -0.188 56.456 56.400 0.406 0.000 0.864 249 E CB 0.485 30.321 29.700 0.227 0.000 1.035 249 E HN 0.711 nan 8.360 nan 0.000 0.408 250 H N 1.279 120.435 119.070 0.142 0.000 2.863 250 H HA 0.310 4.867 4.556 0.001 0.000 0.274 250 H C -1.696 173.647 175.328 0.026 0.000 1.457 250 H CA -1.149 54.945 56.048 0.077 0.000 1.151 250 H CB 0.739 30.509 29.762 0.014 0.000 1.844 250 H HN 0.493 nan 8.280 nan 0.000 0.562 251 D N 1.094 121.453 120.400 -0.068 0.000 2.505 251 D HA 0.313 4.953 4.640 0.001 0.000 0.250 251 D C -0.695 175.512 176.300 -0.154 0.000 1.164 251 D CA -0.208 53.706 54.000 -0.144 0.000 0.870 251 D CB 1.292 42.076 40.800 -0.028 0.000 1.160 251 D HN 0.700 nan 8.370 nan 0.000 0.549 252 T N 0.608 115.036 114.554 -0.210 0.000 2.832 252 T HA 0.484 4.835 4.350 0.001 0.000 0.296 252 T C 0.369 174.966 174.700 -0.173 0.000 0.968 252 T CA -0.794 61.208 62.100 -0.162 0.000 1.107 252 T CB 1.198 69.973 68.868 -0.155 0.000 0.916 252 T HN 0.297 nan 8.240 nan 0.000 0.517 253 V N -0.217 119.562 119.914 -0.226 0.000 2.482 253 V HA 0.877 4.998 4.120 0.001 0.000 0.295 253 V C 0.100 175.959 176.094 -0.391 0.000 1.026 253 V CA -1.447 60.685 62.300 -0.281 0.000 0.856 253 V CB 0.703 32.349 31.823 -0.296 0.000 1.001 253 V HN 1.262 nan 8.190 nan 0.000 0.424 254 A N 4.228 126.866 122.820 -0.303 0.000 2.366 254 A HA 0.803 5.124 4.320 0.001 0.000 0.249 254 A C -0.144 177.269 177.584 -0.285 0.000 1.084 254 A CA -0.389 51.493 52.037 -0.258 0.000 0.794 254 A CB 1.089 20.003 19.000 -0.145 0.000 1.034 254 A HN 1.521 nan 8.150 nan 0.000 0.491 255 V N 3.385 123.195 119.914 -0.173 0.000 2.686 255 V HA 0.356 4.477 4.120 0.001 0.000 0.306 255 V C -2.301 173.749 176.094 -0.073 0.000 1.065 255 V CA -1.214 61.032 62.300 -0.090 0.000 0.894 255 V CB 1.967 33.739 31.823 -0.083 0.000 1.004 255 V HN 0.851 nan 8.190 nan 0.000 0.424 256 P HA 0.387 nan 4.420 nan 0.000 0.272 256 P C 0.206 177.364 177.300 -0.236 0.000 1.254 256 P CA 0.984 63.992 63.100 -0.152 0.000 0.795 256 P CB 0.371 31.941 31.700 -0.217 0.000 1.022 257 G N 0.166 108.860 108.800 -0.176 0.000 2.728 257 G HA2 -0.087 3.874 3.960 0.001 0.000 0.686 257 G HA3 -0.087 3.874 3.960 0.001 0.000 0.686 257 G C -0.561 174.406 174.900 0.111 0.000 1.337 257 G CA -0.382 44.709 45.100 -0.014 0.000 0.861 257 G HN 0.788 nan 8.290 nan 0.000 0.597 258 D N 0.447 120.951 120.400 0.174 0.000 2.362 258 D HA 0.059 4.700 4.640 0.001 0.000 0.238 258 D C 1.229 177.679 176.300 0.250 0.000 1.212 258 D CA 0.341 54.472 54.000 0.217 0.000 0.902 258 D CB 0.743 41.680 40.800 0.228 0.000 1.180 258 D HN 0.693 nan 8.370 nan 0.000 0.445 259 H N 0.495 119.665 119.070 0.166 0.000 2.297 259 H HA -0.267 4.290 4.556 0.001 0.000 0.289 259 H C 1.447 176.781 175.328 0.010 0.000 1.105 259 H CA 2.535 58.632 56.048 0.080 0.000 1.219 259 H CB -0.101 29.628 29.762 -0.056 0.000 1.351 259 H HN 0.465 nan 8.280 nan 0.000 0.481 260 F N -0.397 119.721 119.950 0.281 0.000 2.022 260 F HA -0.132 4.396 4.527 0.001 0.000 0.293 260 F C 2.908 178.722 175.800 0.022 0.000 1.142 260 F CA 1.596 59.684 58.000 0.147 0.000 1.177 260 F CB -0.975 38.088 39.000 0.104 0.000 0.982 260 F HN 0.267 nan 8.300 nan 0.000 0.473 261 T N -0.878 113.832 114.554 0.260 0.000 3.227 261 T HA -0.080 4.271 4.350 0.001 0.000 0.257 261 T C 1.389 176.172 174.700 0.138 0.000 1.162 261 T CA 0.690 62.865 62.100 0.126 0.000 1.051 261 T CB -0.914 68.005 68.868 0.086 0.000 0.953 261 T HN 0.464 nan 8.240 nan 0.000 0.535 262 M N -0.598 119.076 119.600 0.124 0.000 2.558 262 M HA 0.219 4.699 4.480 0.001 0.000 0.255 262 M C 1.253 177.550 176.300 -0.004 0.000 1.113 262 M CA 0.597 55.970 55.300 0.123 0.000 1.097 262 M CB -0.292 32.330 32.600 0.037 0.000 1.426 262 M HN 0.114 nan 8.290 nan 0.000 0.488 263 V N 0.049 119.887 119.914 -0.127 0.000 2.690 263 V HA -0.002 4.118 4.120 0.001 0.000 0.240 263 V C 2.503 178.506 176.094 -0.152 0.000 1.078 263 V CA 0.730 62.892 62.300 -0.229 0.000 1.102 263 V CB -0.424 31.121 31.823 -0.463 0.000 0.800 263 V HN 0.363 nan 8.190 nan 0.000 0.479 264 Q N 0.973 120.699 119.800 -0.122 0.000 1.941 264 Q HA -0.109 4.232 4.340 0.001 0.000 0.201 264 Q C 1.771 177.712 176.000 -0.098 0.000 0.982 264 Q CA 1.472 57.216 55.803 -0.099 0.000 0.839 264 Q CB -0.308 28.389 28.738 -0.069 0.000 0.904 264 Q HN 0.657 nan 8.270 nan 0.000 0.427 265 E N -0.143 119.971 120.200 -0.143 0.000 2.403 265 E HA 0.020 4.371 4.350 0.001 0.000 0.187 265 E C -0.374 175.953 176.600 -0.456 0.000 1.073 265 E CA 0.040 56.274 56.400 -0.277 0.000 0.888 265 E CB 0.079 29.577 29.700 -0.337 0.000 1.035 265 E HN 0.398 nan 8.360 nan 0.000 0.471 266 H N -1.415 117.643 119.070 -0.020 0.000 3.229 266 H HA 0.238 4.795 4.556 0.001 0.000 0.211 266 H C 0.494 175.811 175.328 -0.018 0.000 1.364 266 H CA -0.202 55.840 56.048 -0.010 0.000 1.270 266 H CB 0.926 30.687 29.762 -0.001 0.000 2.309 266 H HN 0.139 nan 8.280 nan 0.000 0.520 267 A N -0.188 122.672 122.820 0.067 0.000 2.081 267 A HA -0.064 4.257 4.320 0.001 0.000 0.214 267 A C 1.807 179.425 177.584 0.057 0.000 1.158 267 A CA 0.831 52.892 52.037 0.040 0.000 0.724 267 A CB 0.162 19.169 19.000 0.011 0.000 0.826 267 A HN 0.406 nan 8.150 nan 0.000 0.463 268 D N 0.731 121.169 120.400 0.063 0.000 2.097 268 D HA -0.116 4.524 4.640 0.001 0.000 0.195 268 D C 2.261 178.593 176.300 0.055 0.000 0.989 268 D CA 1.521 55.553 54.000 0.053 0.000 0.827 268 D CB -0.303 40.525 40.800 0.048 0.000 0.966 268 D HN 0.403 nan 8.370 nan 0.000 0.456 269 A N 1.269 124.133 122.820 0.072 0.000 1.948 269 A HA -0.195 4.126 4.320 0.001 0.000 0.220 269 A C 2.340 180.014 177.584 0.150 0.000 1.177 269 A CA 1.153 53.239 52.037 0.081 0.000 0.636 269 A CB -0.797 18.260 19.000 0.096 0.000 0.815 269 A HN 0.243 nan 8.150 nan 0.000 0.449 270 I N -0.569 120.078 120.570 0.129 0.000 2.353 270 I HA -0.188 3.983 4.170 0.001 0.000 0.248 270 I C 2.845 179.031 176.117 0.114 0.000 1.119 270 I CA 0.912 62.292 61.300 0.134 0.000 1.417 270 I CB -0.485 37.556 38.000 0.069 0.000 1.078 270 I HN 0.313 nan 8.210 nan 0.000 0.421 271 A N 0.880 123.748 122.820 0.080 0.000 2.076 271 A HA -0.214 4.107 4.320 0.001 0.000 0.220 271 A C 2.494 180.108 177.584 0.051 0.000 1.160 271 A CA 1.489 53.566 52.037 0.067 0.000 0.653 271 A CB -0.604 18.428 19.000 0.054 0.000 0.801 271 A HN 0.381 nan 8.150 nan 0.000 0.455 272 R N -1.521 118.988 120.500 0.015 0.000 2.090 272 R HA -0.043 4.297 4.340 0.001 0.000 0.219 272 R C 1.831 178.107 176.300 -0.040 0.000 1.100 272 R CA 1.178 57.252 56.100 -0.043 0.000 0.991 272 R CB -0.362 29.860 30.300 -0.130 0.000 0.893 272 R HN 0.670 nan 8.270 nan 0.000 0.443 273 H N 0.878 119.961 119.070 0.022 0.000 2.422 273 H HA -0.116 4.441 4.556 0.001 0.000 0.298 273 H C 2.005 177.362 175.328 0.047 0.000 1.098 273 H CA 2.103 58.157 56.048 0.010 0.000 1.315 273 H CB -0.070 29.669 29.762 -0.037 0.000 1.382 273 H HN 0.386 nan 8.280 nan 0.000 0.523 274 I N -1.971 118.706 120.570 0.178 0.000 2.716 274 I HA -0.049 4.122 4.170 0.001 0.000 0.259 274 I C 1.796 178.072 176.117 0.264 0.000 1.172 274 I CA 1.400 62.843 61.300 0.239 0.000 1.478 274 I CB -0.017 38.103 38.000 0.200 0.000 1.104 274 I HN 0.042 nan 8.210 nan 0.000 0.439 275 D N 2.176 122.668 120.400 0.154 0.000 2.117 275 D HA -0.123 4.518 4.640 0.001 0.000 0.198 275 D C 2.173 178.541 176.300 0.112 0.000 0.982 275 D CA 1.612 55.676 54.000 0.106 0.000 0.828 275 D CB 0.087 40.920 40.800 0.054 0.000 0.967 275 D HN 0.427 nan 8.370 nan 0.000 0.464 276 A N -1.059 121.835 122.820 0.122 0.000 2.239 276 A HA -0.000 4.321 4.320 0.001 0.000 0.209 276 A C 1.619 179.325 177.584 0.203 0.000 1.171 276 A CA 0.506 52.614 52.037 0.119 0.000 0.768 276 A CB -0.877 18.176 19.000 0.088 0.000 0.790 276 A HN 0.586 nan 8.150 nan 0.000 0.478 277 W N -0.277 121.035 121.300 0.019 0.000 2.630 277 W HA 0.183 4.844 4.660 0.001 0.000 0.275 277 W C 1.286 177.809 176.519 0.006 0.000 1.192 277 W CA 0.814 58.168 57.345 0.016 0.000 1.410 277 W CB -0.197 29.275 29.460 0.021 0.000 1.075 277 W HN 0.154 nan 8.180 nan 0.000 0.581 278 L N 1.009 122.235 121.223 0.006 0.000 2.551 278 L HA 0.107 4.447 4.340 0.001 0.000 0.228 278 L C 2.387 179.186 176.870 -0.118 0.000 1.153 278 L CA 0.896 55.630 54.840 -0.177 0.000 0.851 278 L CB -1.159 40.864 42.059 -0.060 0.000 0.959 278 L HN 0.173 nan 8.230 nan 0.000 0.451 279 G N -0.298 108.474 108.800 -0.046 0.000 2.498 279 G HA2 0.032 3.993 3.960 0.001 0.000 0.219 279 G HA3 0.032 3.993 3.960 0.001 0.000 0.219 279 G C 1.161 176.028 174.900 -0.055 0.000 1.119 279 G CA 0.870 45.952 45.100 -0.031 0.000 0.766 279 G HN 0.518 nan 8.290 nan 0.000 0.552 280 G N -1.747 106.996 108.800 -0.095 0.000 3.584 280 G HA2 0.526 4.487 3.960 0.001 0.000 0.152 280 G HA3 0.526 4.487 3.960 0.001 0.000 0.152 280 G C 0.549 175.365 174.900 -0.140 0.000 1.298 280 G CA 0.912 45.957 45.100 -0.091 0.000 0.935 280 G HN 1.554 nan 8.290 nan 0.000 0.516 281 G N 0.000 108.705 108.800 -0.158 0.000 5.446 281 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 281 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 281 G CA 0.000 44.987 45.100 -0.188 0.000 0.502 281 G HN 0.000 nan 8.290 nan 0.000 0.925