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 1onz_1_A DATA FIRST_RESID 2 DATA SEQUENCE EMEKEFEQID KSGSWAAIYQ DIRHEASDFP CRVAKLPKNK NRNRYRDVSP DATA SEQUENCE FDHSRIKLHQ EDNDYINASL IKMEEAQRSY ILTQGPLPNT CGHFWEMVWE DATA SEQUENCE QKSRGVVMLN RVMEKGSLKC AQYWPQKEEK EMIFEDTNLK LTLISEDIKS DATA SEQUENCE YYTVRQLELE NLTTQETREI LHFHYTTWPD FGVPESPASF LNFLFKVRES DATA SEQUENCE GSLSPEHGPV VVHCSAGIGR SGTFCLADTC LLLMDKRKDP SSVDIKKVLL DATA SEQUENCE EMRKFRMGLI QTADQLRFSY LAVIEGAKFI MGD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.651 176.600 0.084 0.000 1.382 2 E CA 0.000 56.432 56.400 0.054 0.000 0.976 2 E CB 0.000 29.732 29.700 0.053 0.000 0.812 3 M N 2.470 122.124 119.600 0.090 0.000 2.388 3 M HA 0.250 4.729 4.480 -0.002 0.000 0.265 3 M C 1.434 177.884 176.300 0.250 0.000 1.088 3 M CA 1.170 56.563 55.300 0.156 0.000 1.134 3 M CB 0.116 32.761 32.600 0.075 0.000 1.384 3 M HN 0.511 nan 8.290 nan 0.000 0.447 4 E N 1.522 121.824 120.200 0.171 0.000 2.106 4 E HA -0.206 4.143 4.350 -0.002 0.000 0.192 4 E C 2.064 178.817 176.600 0.254 0.000 0.984 4 E CA 1.203 57.721 56.400 0.197 0.000 0.806 4 E CB 0.046 29.799 29.700 0.088 0.000 0.750 4 E HN 0.650 nan 8.360 nan 0.000 0.458 5 K N 0.723 121.224 120.400 0.168 0.000 2.057 5 K HA -0.198 4.121 4.320 -0.002 0.000 0.206 5 K C 2.190 178.869 176.600 0.132 0.000 1.050 5 K CA 1.539 57.904 56.287 0.130 0.000 0.935 5 K CB -0.056 32.494 32.500 0.083 0.000 0.715 5 K HN 0.105 nan 8.250 nan 0.000 0.439 6 E N -0.225 120.065 120.200 0.151 0.000 2.110 6 E HA -0.221 4.128 4.350 -0.002 0.000 0.193 6 E C 1.833 178.488 176.600 0.093 0.000 0.988 6 E CA 0.988 57.455 56.400 0.111 0.000 0.804 6 E CB -0.179 29.618 29.700 0.162 0.000 0.745 6 E HN 0.325 nan 8.360 nan 0.000 0.458 7 F N 2.087 122.099 119.950 0.103 0.000 2.043 7 F HA -0.214 4.313 4.527 -0.001 0.000 0.297 7 F C 1.962 177.781 175.800 0.031 0.000 1.121 7 F CA 2.249 60.317 58.000 0.113 0.000 1.199 7 F CB -0.224 38.942 39.000 0.278 0.000 0.968 7 F HN 0.020 nan 8.300 nan 0.000 0.478 8 E N -0.457 119.828 120.200 0.141 0.000 2.265 8 E HA -0.254 4.095 4.350 -0.002 0.000 0.196 8 E C 2.099 178.636 176.600 -0.106 0.000 0.996 8 E CA 1.294 57.702 56.400 0.014 0.000 0.832 8 E CB -0.233 29.544 29.700 0.129 0.000 0.756 8 E HN 0.661 nan 8.360 nan 0.000 0.491 9 Q N 0.195 119.922 119.800 -0.122 0.000 2.083 9 Q HA -0.085 4.254 4.340 -0.002 0.000 0.198 9 Q C 2.262 178.100 176.000 -0.271 0.000 0.969 9 Q CA 0.938 56.651 55.803 -0.150 0.000 0.838 9 Q CB -0.012 28.658 28.738 -0.113 0.000 0.900 9 Q HN 0.350 nan 8.270 nan 0.000 0.436 10 I N 0.824 121.116 120.570 -0.463 0.000 2.226 10 I HA -0.253 3.916 4.170 -0.002 0.000 0.245 10 I C 1.736 177.450 176.117 -0.670 0.000 1.100 10 I CA 1.041 61.889 61.300 -0.753 0.000 1.374 10 I CB -0.243 36.891 38.000 -1.442 0.000 1.057 10 I HN 0.130 nan 8.210 nan 0.000 0.413 11 D N 1.080 121.167 120.400 -0.520 0.000 2.084 11 D HA -0.203 4.436 4.640 -0.002 0.000 0.194 11 D C 2.135 178.363 176.300 -0.121 0.000 0.990 11 D CA 1.188 55.079 54.000 -0.182 0.000 0.826 11 D CB -0.115 40.578 40.800 -0.178 0.000 0.971 11 D HN 0.133 nan 8.370 nan 0.000 0.453 12 K N 0.308 120.630 120.400 -0.130 0.000 1.988 12 K HA -0.177 4.142 4.320 -0.002 0.000 0.221 12 K C 1.597 178.149 176.600 -0.080 0.000 1.053 12 K CA 2.156 58.396 56.287 -0.079 0.000 0.959 12 K CB -0.380 32.075 32.500 -0.075 0.000 0.728 12 K HN 0.204 nan 8.250 nan 0.000 0.447 13 S N -0.147 115.484 115.700 -0.116 0.000 2.754 13 S HA 0.143 4.612 4.470 -0.002 0.000 0.223 13 S C 0.828 175.366 174.600 -0.104 0.000 0.951 13 S CA 0.238 58.378 58.200 -0.100 0.000 0.954 13 S CB -0.233 62.901 63.200 -0.109 0.000 0.780 13 S HN 0.584 nan 8.310 nan 0.000 0.509 14 G N 2.158 110.897 108.800 -0.102 0.000 2.332 14 G HA2 -0.254 3.705 3.960 -0.002 0.000 0.277 14 G HA3 -0.254 3.705 3.960 -0.002 0.000 0.277 14 G C 0.361 175.221 174.900 -0.066 0.000 0.884 14 G CA 0.473 45.545 45.100 -0.047 0.000 1.251 14 G HN 1.186 nan 8.290 nan 0.000 0.462 15 S N -1.895 113.688 115.700 -0.195 0.000 2.651 15 S HA 0.223 4.692 4.470 -0.002 0.000 0.246 15 S C 1.282 175.788 174.600 -0.157 0.000 1.039 15 S CA 0.042 58.149 58.200 -0.154 0.000 1.013 15 S CB -0.083 63.010 63.200 -0.178 0.000 0.861 15 S HN 0.561 nan 8.310 nan 0.000 0.485 16 W N 2.031 123.290 121.300 -0.069 0.000 2.333 16 W HA -0.086 4.573 4.660 -0.002 0.000 0.316 16 W C 2.748 179.285 176.519 0.031 0.000 1.215 16 W CA 1.314 58.625 57.345 -0.058 0.000 1.278 16 W CB -0.438 28.971 29.460 -0.085 0.000 1.154 16 W HN 0.514 nan 8.180 nan 0.000 0.486 17 A N 0.362 123.351 122.820 0.281 0.000 1.908 17 A HA -0.165 4.154 4.320 -0.002 0.000 0.218 17 A C 2.012 179.712 177.584 0.193 0.000 1.181 17 A CA 2.576 54.755 52.037 0.236 0.000 0.627 17 A CB -1.390 17.704 19.000 0.157 0.000 0.818 17 A HN 0.247 nan 8.150 nan 0.000 0.445 18 A N -0.132 122.750 122.820 0.105 0.000 1.902 18 A HA -0.100 4.220 4.320 -0.002 0.000 0.217 18 A C 2.140 179.756 177.584 0.054 0.000 1.181 18 A CA 1.611 53.679 52.037 0.051 0.000 0.623 18 A CB -0.591 18.408 19.000 -0.001 0.000 0.818 18 A HN 0.516 nan 8.150 nan 0.000 0.443 19 I N -2.110 118.495 120.570 0.058 0.000 2.252 19 I HA -0.211 3.958 4.170 -0.002 0.000 0.245 19 I C 2.470 178.682 176.117 0.158 0.000 1.102 19 I CA 1.499 62.839 61.300 0.067 0.000 1.385 19 I CB -0.412 37.585 38.000 -0.005 0.000 1.064 19 I HN 0.531 nan 8.210 nan 0.000 0.414 20 Y N 1.860 122.242 120.300 0.136 0.000 2.224 20 Y HA -0.303 4.246 4.550 -0.002 0.000 0.289 20 Y C 2.544 178.514 175.900 0.117 0.000 1.146 20 Y CA 1.696 59.889 58.100 0.155 0.000 1.182 20 Y CB -0.317 38.243 38.460 0.167 0.000 0.983 20 Y HN 0.116 nan 8.280 nan 0.000 0.524 21 Q N 0.484 120.260 119.800 -0.041 0.000 2.119 21 Q HA -0.139 4.200 4.340 -0.002 0.000 0.201 21 Q C 1.798 177.751 176.000 -0.079 0.000 0.972 21 Q CA 1.864 57.597 55.803 -0.117 0.000 0.847 21 Q CB -0.252 28.484 28.738 -0.002 0.000 0.903 21 Q HN 0.523 nan 8.270 nan 0.000 0.433 22 D N -0.273 120.115 120.400 -0.020 0.000 2.097 22 D HA -0.154 4.485 4.640 -0.002 0.000 0.195 22 D C 1.863 178.175 176.300 0.021 0.000 0.989 22 D CA 1.084 55.097 54.000 0.021 0.000 0.827 22 D CB -0.138 40.679 40.800 0.029 0.000 0.966 22 D HN 0.315 nan 8.370 nan 0.000 0.456 23 I N 0.997 121.559 120.570 -0.013 0.000 2.163 23 I HA -0.285 3.884 4.170 -0.002 0.000 0.243 23 I C 2.668 178.743 176.117 -0.070 0.000 1.085 23 I CA 1.132 62.424 61.300 -0.013 0.000 1.347 23 I CB -0.150 37.865 38.000 0.026 0.000 1.044 23 I HN -0.061 nan 8.210 nan 0.000 0.408 24 R N -0.529 119.850 120.500 -0.201 0.000 2.091 24 R HA -0.256 4.083 4.340 -0.002 0.000 0.238 24 R C 2.384 178.661 176.300 -0.040 0.000 1.136 24 R CA 1.918 57.911 56.100 -0.178 0.000 0.959 24 R CB -0.630 29.494 30.300 -0.293 0.000 0.856 24 R HN 0.428 nan 8.270 nan 0.000 0.437 25 H N 0.919 119.931 119.070 -0.096 0.000 2.357 25 H HA -0.050 4.506 4.556 -0.001 0.000 0.301 25 H C 1.512 176.808 175.328 -0.052 0.000 1.082 25 H CA 1.748 57.759 56.048 -0.062 0.000 1.342 25 H CB 0.129 29.860 29.762 -0.051 0.000 1.389 25 H HN 0.243 nan 8.280 nan 0.000 0.511 26 E N 0.276 120.431 120.200 -0.075 0.000 2.274 26 E HA 0.062 4.411 4.350 -0.002 0.000 0.194 26 E C 0.843 177.377 176.600 -0.110 0.000 0.996 26 E CA 0.276 56.609 56.400 -0.111 0.000 0.840 26 E CB 0.010 29.699 29.700 -0.018 0.000 0.772 26 E HN 0.502 nan 8.360 nan 0.000 0.491 27 A N 1.623 124.399 122.820 -0.074 0.000 2.586 27 A HA 0.030 4.349 4.320 -0.002 0.000 0.231 27 A C 0.504 178.027 177.584 -0.102 0.000 1.055 27 A CA -0.010 52.005 52.037 -0.037 0.000 0.756 27 A CB 0.254 19.260 19.000 0.011 0.000 0.988 27 A HN 0.076 nan 8.150 nan 0.000 0.509 28 S N 0.418 116.063 115.700 -0.091 0.000 2.587 28 S HA 0.341 4.810 4.470 -0.002 0.000 0.260 28 S C -0.143 174.214 174.600 -0.405 0.000 1.353 28 S CA 0.033 58.049 58.200 -0.308 0.000 0.995 28 S CB 0.456 63.523 63.200 -0.223 0.000 0.912 28 S HN 0.764 nan 8.310 nan 0.000 0.568 29 D N -0.058 119.829 120.400 -0.856 0.000 2.763 29 D HA 0.527 5.166 4.640 -0.002 0.000 0.235 29 D C -1.658 174.023 176.300 -1.033 0.000 1.334 29 D CA -0.317 53.296 54.000 -0.645 0.000 0.950 29 D CB 0.485 41.082 40.800 -0.339 0.000 1.433 29 D HN 0.211 nan 8.370 nan 0.000 0.580 30 F N 1.930 121.515 119.950 -0.608 0.000 2.620 30 F HA 0.591 5.117 4.527 -0.001 0.000 0.320 30 F C -1.812 173.946 175.800 -0.071 0.000 1.069 30 F CA -1.991 55.739 58.000 -0.450 0.000 0.953 30 F CB 1.155 39.731 39.000 -0.706 0.000 1.322 30 F HN 0.053 nan 8.300 nan 0.000 0.479 31 P HA 0.154 nan 4.420 nan 0.000 0.269 31 P C -0.721 176.753 177.300 0.291 0.000 1.209 31 P CA -0.043 63.182 63.100 0.208 0.000 0.776 31 P CB 0.392 32.182 31.700 0.150 0.000 0.876 32 C N 2.776 122.210 119.300 0.224 0.000 2.955 32 C HA 0.250 4.709 4.460 -0.002 0.000 0.229 32 C C 1.827 176.874 174.990 0.095 0.000 1.842 32 C CA -0.257 58.879 59.018 0.196 0.000 1.539 32 C CB -1.160 26.697 27.740 0.196 0.000 2.869 32 C HN 0.712 nan 8.230 nan 0.000 0.503 33 R N 0.565 121.113 120.500 0.080 0.000 2.073 33 R HA -0.099 4.240 4.340 -0.002 0.000 0.234 33 R C 2.019 178.304 176.300 -0.024 0.000 1.134 33 R CA 1.595 57.713 56.100 0.029 0.000 0.952 33 R CB -0.236 30.086 30.300 0.036 0.000 0.850 33 R HN 0.462 nan 8.270 nan 0.000 0.433 34 V N 1.100 121.001 119.914 -0.021 0.000 2.332 34 V HA -0.263 3.856 4.120 -0.002 0.000 0.248 34 V C 2.418 178.309 176.094 -0.338 0.000 1.055 34 V CA 1.977 64.216 62.300 -0.101 0.000 1.038 34 V CB -0.872 30.950 31.823 -0.001 0.000 0.651 34 V HN 0.438 nan 8.190 nan 0.000 0.450 35 A N -0.602 122.032 122.820 -0.310 0.000 1.972 35 A HA -0.171 4.148 4.320 -0.002 0.000 0.219 35 A C 2.164 179.555 177.584 -0.321 0.000 1.169 35 A CA 1.477 53.214 52.037 -0.502 0.000 0.635 35 A CB -0.306 18.664 19.000 -0.050 0.000 0.810 35 A HN 0.411 nan 8.150 nan 0.000 0.446 36 K N -0.316 119.987 120.400 -0.162 0.000 2.426 36 K HA 0.240 4.559 4.320 -0.002 0.000 0.193 36 K C 0.224 176.764 176.600 -0.099 0.000 1.028 36 K CA -0.075 56.156 56.287 -0.094 0.000 1.047 36 K CB -0.342 32.139 32.500 -0.031 0.000 0.821 36 K HN 0.481 nan 8.250 nan 0.000 0.513 37 L N 2.329 123.469 121.223 -0.140 0.000 2.525 37 L HA -0.022 4.317 4.340 -0.002 0.000 0.278 37 L C -1.189 175.628 176.870 -0.089 0.000 1.218 37 L CA -1.028 53.751 54.840 -0.102 0.000 0.878 37 L CB 0.052 42.044 42.059 -0.111 0.000 1.127 37 L HN -0.116 nan 8.230 nan 0.000 0.492 38 P HA -0.239 nan 4.420 nan 0.000 0.216 38 P C 1.143 178.425 177.300 -0.030 0.000 1.154 38 P CA 1.553 64.633 63.100 -0.033 0.000 0.865 38 P CB 0.105 31.794 31.700 -0.018 0.000 0.789 39 K N -1.413 118.968 120.400 -0.032 0.000 2.211 39 K HA -0.090 4.229 4.320 -0.002 0.000 0.204 39 K C 1.224 177.817 176.600 -0.012 0.000 1.047 39 K CA 1.470 57.748 56.287 -0.015 0.000 0.935 39 K CB -0.702 31.791 32.500 -0.012 0.000 0.728 39 K HN 0.107 nan 8.250 nan 0.000 0.452 40 N N 0.584 119.247 118.700 -0.063 0.000 2.270 40 N HA 0.023 4.762 4.740 -0.002 0.000 0.198 40 N C 0.780 176.279 175.510 -0.018 0.000 1.117 40 N CA 0.051 53.066 53.050 -0.059 0.000 0.845 40 N CB 0.412 38.691 38.487 -0.346 0.000 0.980 40 N HN 0.119 nan 8.380 nan 0.000 0.486 41 K N 2.427 122.817 120.400 -0.017 0.000 2.015 41 K HA -0.158 4.161 4.320 -0.002 0.000 0.216 41 K C 1.186 177.801 176.600 0.025 0.000 1.052 41 K CA 1.529 57.816 56.287 -0.000 0.000 0.937 41 K CB -0.510 31.990 32.500 -0.000 0.000 0.719 41 K HN 0.470 nan 8.250 nan 0.000 0.446 42 N N -0.110 118.611 118.700 0.036 0.000 2.571 42 N HA -0.072 4.667 4.740 -0.002 0.000 0.189 42 N C 1.058 176.607 175.510 0.065 0.000 1.154 42 N CA 0.535 53.609 53.050 0.039 0.000 0.907 42 N CB 0.014 38.523 38.487 0.038 0.000 0.977 42 N HN 0.113 nan 8.380 nan 0.000 0.449 43 R N -0.754 119.815 120.500 0.116 0.000 2.334 43 R HA 0.203 4.542 4.340 -0.002 0.000 0.216 43 R C -0.487 175.906 176.300 0.156 0.000 0.905 43 R CA -0.104 56.102 56.100 0.176 0.000 1.064 43 R CB 0.050 30.544 30.300 0.323 0.000 1.046 43 R HN 0.285 nan 8.270 nan 0.000 0.508 44 N N 0.766 119.528 118.700 0.103 0.000 2.342 44 N HA 0.127 4.866 4.740 -0.002 0.000 0.293 44 N C 0.131 175.605 175.510 -0.059 0.000 1.026 44 N CA -0.271 52.815 53.050 0.060 0.000 0.857 44 N CB 2.337 40.881 38.487 0.095 0.000 1.256 44 N HN 0.002 nan 8.380 nan 0.000 0.484 45 R N 1.589 121.987 120.500 -0.171 0.000 2.080 45 R HA 0.045 4.384 4.340 -0.002 0.000 0.222 45 R C -0.357 175.586 176.300 -0.596 0.000 1.107 45 R CA 1.185 57.018 56.100 -0.445 0.000 0.980 45 R CB 0.207 30.122 30.300 -0.641 0.000 0.879 45 R HN 0.477 nan 8.270 nan 0.000 0.439 46 Y N -0.472 119.840 120.300 0.020 0.000 2.429 46 Y HA 0.346 4.895 4.550 -0.001 0.000 0.342 46 Y C 0.894 176.810 175.900 0.026 0.000 1.004 46 Y CA -1.139 56.973 58.100 0.020 0.000 1.075 46 Y CB 1.504 39.973 38.460 0.015 0.000 1.214 46 Y HN -0.166 nan 8.280 nan 0.000 0.455 47 R N 0.802 121.414 120.500 0.187 0.000 2.092 47 R HA -0.135 4.204 4.340 -0.002 0.000 0.231 47 R C 0.363 176.727 176.300 0.108 0.000 1.119 47 R CA 2.131 58.298 56.100 0.112 0.000 0.970 47 R CB -0.008 30.344 30.300 0.087 0.000 0.864 47 R HN 0.921 nan 8.270 nan 0.000 0.440 48 D N -0.939 119.533 120.400 0.119 0.000 2.340 48 D HA 0.007 4.646 4.640 -0.002 0.000 0.220 48 D C -0.153 176.196 176.300 0.082 0.000 1.039 48 D CA 0.039 54.089 54.000 0.085 0.000 0.866 48 D CB 0.461 41.296 40.800 0.059 0.000 0.913 48 D HN -0.066 nan 8.370 nan 0.000 0.523 49 V N 0.845 120.831 119.914 0.119 0.000 2.304 49 V HA 0.460 4.579 4.120 -0.002 0.000 0.278 49 V C -0.422 175.721 176.094 0.083 0.000 1.018 49 V CA -0.576 61.780 62.300 0.092 0.000 0.814 49 V CB 1.088 32.993 31.823 0.137 0.000 1.021 49 V HN 0.080 nan 8.190 nan 0.000 0.440 50 S N 6.214 121.934 115.700 0.033 0.000 2.570 50 S HA 0.677 5.146 4.470 -0.002 0.000 0.286 50 S C -2.925 171.644 174.600 -0.051 0.000 1.099 50 S CA -1.242 56.987 58.200 0.047 0.000 0.913 50 S CB 2.709 65.955 63.200 0.077 0.000 1.085 50 S HN 0.555 nan 8.310 nan 0.000 0.480 51 P HA 0.338 nan 4.420 nan 0.000 0.281 51 P C -0.900 176.400 177.300 -0.000 0.000 1.252 51 P CA -0.418 62.636 63.100 -0.078 0.000 0.778 51 P CB 0.144 31.852 31.700 0.013 0.000 0.895 52 F N 1.852 121.836 119.950 0.057 0.000 2.595 52 F HA -0.027 4.499 4.527 -0.002 0.000 0.359 52 F C 1.921 177.722 175.800 0.001 0.000 1.147 52 F CA 0.398 58.434 58.000 0.061 0.000 1.341 52 F CB -0.399 38.626 39.000 0.041 0.000 1.104 52 F HN 0.339 nan 8.300 nan 0.000 0.603 53 D N 0.351 120.910 120.400 0.265 0.000 2.144 53 D HA -0.208 4.431 4.640 -0.002 0.000 0.199 53 D C 2.005 178.375 176.300 0.115 0.000 0.984 53 D CA 1.996 56.094 54.000 0.163 0.000 0.834 53 D CB -0.426 40.464 40.800 0.149 0.000 0.955 53 D HN 0.798 nan 8.370 nan 0.000 0.465 54 H N 0.281 119.396 119.070 0.075 0.000 2.457 54 H HA 0.031 4.586 4.556 -0.002 0.000 0.294 54 H C 1.441 176.798 175.328 0.049 0.000 1.064 54 H CA 1.757 57.801 56.048 -0.006 0.000 1.330 54 H CB -0.132 29.521 29.762 -0.182 0.000 1.395 54 H HN 0.036 nan 8.280 nan 0.000 0.541 55 S N 0.389 115.823 115.700 -0.443 0.000 2.629 55 S HA 0.153 4.622 4.470 -0.002 0.000 0.236 55 S C 0.785 175.359 174.600 -0.044 0.000 1.010 55 S CA -0.796 57.292 58.200 -0.185 0.000 0.981 55 S CB 0.003 63.087 63.200 -0.194 0.000 0.919 55 S HN 0.625 nan 8.310 nan 0.000 0.514 56 R N 1.072 121.558 120.500 -0.023 0.000 2.738 56 R HA 0.349 4.688 4.340 -0.002 0.000 0.268 56 R C -0.418 175.876 176.300 -0.010 0.000 1.062 56 R CA -0.518 55.579 56.100 -0.005 0.000 1.158 56 R CB 0.187 30.516 30.300 0.050 0.000 1.046 56 R HN 0.124 nan 8.270 nan 0.000 0.493 57 I N 1.933 122.473 120.570 -0.050 0.000 2.365 57 I HA 0.204 4.373 4.170 -0.002 0.000 0.291 57 I C 0.214 176.302 176.117 -0.048 0.000 1.004 57 I CA -0.514 60.753 61.300 -0.054 0.000 1.311 57 I CB 1.298 39.234 38.000 -0.106 0.000 1.401 57 I HN 0.621 nan 8.210 nan 0.000 0.491 58 K N 6.723 127.130 120.400 0.012 0.000 2.265 58 K HA 0.518 4.837 4.320 -0.002 0.000 0.267 58 K C -0.622 176.028 176.600 0.084 0.000 0.994 58 K CA -0.710 55.603 56.287 0.043 0.000 0.860 58 K CB 1.783 34.328 32.500 0.075 0.000 1.099 58 K HN 0.415 nan 8.250 nan 0.000 0.448 59 L N 3.441 124.673 121.223 0.015 0.000 2.456 59 L HA 0.062 4.401 4.340 -0.002 0.000 0.272 59 L C 0.763 177.731 176.870 0.162 0.000 1.189 59 L CA -0.059 54.786 54.840 0.009 0.000 0.846 59 L CB 0.080 42.101 42.059 -0.064 0.000 1.111 59 L HN 0.601 nan 8.230 nan 0.000 0.475 60 H N 2.941 122.013 119.070 0.003 0.000 3.319 60 H HA 0.061 4.616 4.556 -0.002 0.000 0.213 60 H C -0.195 175.143 175.328 0.017 0.000 1.782 60 H CA -0.405 55.653 56.048 0.018 0.000 1.339 60 H CB -0.097 29.689 29.762 0.040 0.000 1.651 60 H HN 0.506 nan 8.280 nan 0.000 0.622 61 Q N -0.281 119.587 119.800 0.113 0.000 2.347 61 Q HA 0.229 4.568 4.340 -0.002 0.000 0.271 61 Q C -0.248 175.776 176.000 0.041 0.000 1.064 61 Q CA -0.866 54.976 55.803 0.065 0.000 0.800 61 Q CB 1.740 30.504 28.738 0.043 0.000 1.304 61 Q HN 0.289 nan 8.270 nan 0.000 0.438 62 E N 1.656 121.876 120.200 0.033 0.000 2.268 62 E HA -0.189 4.160 4.350 -0.002 0.000 0.195 62 E C 0.261 176.874 176.600 0.022 0.000 0.995 62 E CA 1.328 57.742 56.400 0.024 0.000 0.836 62 E CB 0.185 29.897 29.700 0.020 0.000 0.763 62 E HN 0.748 nan 8.360 nan 0.000 0.491 63 D N 0.930 121.344 120.400 0.023 0.000 1.971 63 D HA -0.115 4.524 4.640 -0.002 0.000 0.253 63 D C 0.376 176.687 176.300 0.017 0.000 1.019 63 D CA 0.897 54.910 54.000 0.021 0.000 0.947 63 D CB 0.171 40.986 40.800 0.025 0.000 1.256 63 D HN -0.098 nan 8.370 nan 0.000 0.493 64 N N -0.130 118.575 118.700 0.007 0.000 2.479 64 N HA 0.103 4.842 4.740 -0.002 0.000 0.261 64 N C -1.141 174.360 175.510 -0.014 0.000 0.979 64 N CA -0.413 52.642 53.050 0.007 0.000 0.930 64 N CB 1.314 39.804 38.487 0.005 0.000 1.172 64 N HN 0.235 nan 8.380 nan 0.000 0.499 65 D N 2.473 122.887 120.400 0.023 0.000 2.325 65 D HA -0.067 4.572 4.640 -0.002 0.000 0.234 65 D C -0.184 176.129 176.300 0.022 0.000 1.122 65 D CA -0.165 53.845 54.000 0.016 0.000 0.850 65 D CB -0.556 40.271 40.800 0.044 0.000 0.921 65 D HN 0.377 nan 8.370 nan 0.000 0.513 66 Y N 0.953 121.197 120.300 -0.094 0.000 2.304 66 Y HA 0.497 5.046 4.550 -0.002 0.000 0.328 66 Y C -0.529 175.302 175.900 -0.116 0.000 1.123 66 Y CA -0.970 57.081 58.100 -0.082 0.000 1.218 66 Y CB 0.699 39.127 38.460 -0.053 0.000 1.207 66 Y HN 0.021 nan 8.280 nan 0.000 0.495 67 I N 5.839 125.738 120.570 -1.119 0.000 2.743 67 I HA 0.214 4.383 4.170 -0.002 0.000 0.292 67 I C -1.379 174.116 176.117 -1.037 0.000 1.343 67 I CA -0.765 60.039 61.300 -0.826 0.000 1.038 67 I CB 1.596 39.365 38.000 -0.385 0.000 1.311 67 I HN 0.652 nan 8.210 nan 0.000 0.426 68 N N 6.487 124.797 118.700 -0.649 0.000 2.819 68 N HA 0.437 5.176 4.740 -0.002 0.000 0.284 68 N C -1.140 174.255 175.510 -0.191 0.000 1.196 68 N CA 0.282 53.145 53.050 -0.312 0.000 1.114 68 N CB 0.208 38.658 38.487 -0.061 0.000 1.437 68 N HN 0.643 nan 8.380 nan 0.000 0.518 69 A N 1.287 123.986 122.820 -0.202 0.000 2.520 69 A HA 0.662 4.981 4.320 -0.002 0.000 0.298 69 A C -0.891 176.636 177.584 -0.095 0.000 1.051 69 A CA -0.631 51.327 52.037 -0.131 0.000 0.690 69 A CB 1.291 20.196 19.000 -0.159 0.000 1.281 69 A HN 0.334 nan 8.150 nan 0.000 0.402 70 S N 0.536 116.201 115.700 -0.058 0.000 2.513 70 S HA 0.620 5.089 4.470 -0.002 0.000 0.299 70 S C -0.958 173.641 174.600 -0.002 0.000 1.087 70 S CA -0.517 57.666 58.200 -0.027 0.000 1.012 70 S CB 1.564 64.751 63.200 -0.022 0.000 1.044 70 S HN 1.001 nan 8.310 nan 0.000 0.485 71 L N 3.240 124.470 121.223 0.011 0.000 2.255 71 L HA 0.557 4.896 4.340 -0.002 0.000 0.289 71 L C -1.395 175.443 176.870 -0.054 0.000 1.046 71 L CA -0.305 54.527 54.840 -0.012 0.000 0.816 71 L CB -0.077 41.970 42.059 -0.019 0.000 1.197 71 L HN 0.518 nan 8.230 nan 0.000 0.427 72 I N 5.666 126.183 120.570 -0.088 0.000 2.287 72 I HA 0.266 4.435 4.170 -0.002 0.000 0.290 72 I C 0.091 175.965 176.117 -0.405 0.000 1.069 72 I CA 0.038 61.166 61.300 -0.287 0.000 1.237 72 I CB 0.501 38.503 38.000 0.003 0.000 1.418 72 I HN 0.470 nan 8.210 nan 0.000 0.481 73 K N 6.883 126.757 120.400 -0.878 0.000 2.268 73 K HA 0.438 4.757 4.320 -0.002 0.000 0.276 73 K C -0.659 175.717 176.600 -0.373 0.000 1.080 73 K CA -0.566 55.421 56.287 -0.500 0.000 0.910 73 K CB 0.831 33.120 32.500 -0.352 0.000 1.163 73 K HN 0.329 nan 8.250 nan 0.000 0.465 74 M N 3.305 122.807 119.600 -0.163 0.000 2.261 74 M HA 0.073 4.552 4.480 -0.002 0.000 0.349 74 M C 1.203 177.479 176.300 -0.039 0.000 1.305 74 M CA 0.011 55.284 55.300 -0.045 0.000 1.240 74 M CB 0.268 32.891 32.600 0.037 0.000 1.394 74 M HN 0.624 nan 8.290 nan 0.000 0.438 75 E N 2.679 122.874 120.200 -0.008 0.000 2.038 75 E HA -0.240 4.109 4.350 -0.002 0.000 0.195 75 E C 1.478 178.076 176.600 -0.003 0.000 1.000 75 E CA 1.891 58.291 56.400 -0.001 0.000 0.803 75 E CB 0.248 29.969 29.700 0.035 0.000 0.750 75 E HN 0.759 nan 8.360 nan 0.000 0.448 76 E N -0.502 119.706 120.200 0.013 0.000 2.077 76 E HA -0.188 4.161 4.350 -0.002 0.000 0.193 76 E C 1.819 178.414 176.600 -0.008 0.000 0.989 76 E CA 1.000 57.404 56.400 0.007 0.000 0.800 76 E CB -0.123 29.588 29.700 0.018 0.000 0.746 76 E HN 0.341 nan 8.360 nan 0.000 0.452 77 A N 0.111 122.925 122.820 -0.009 0.000 2.119 77 A HA -0.065 4.254 4.320 -0.002 0.000 0.216 77 A C 0.834 178.386 177.584 -0.054 0.000 1.152 77 A CA 0.703 52.725 52.037 -0.025 0.000 0.708 77 A CB -0.087 18.907 19.000 -0.009 0.000 0.805 77 A HN 0.401 nan 8.150 nan 0.000 0.460 78 Q N -1.964 117.799 119.800 -0.061 0.000 2.459 78 Q HA -0.185 4.154 4.340 -0.002 0.000 0.322 78 Q C -0.332 175.587 176.000 -0.135 0.000 1.427 78 Q CA 0.885 56.637 55.803 -0.086 0.000 0.861 78 Q CB -1.044 27.651 28.738 -0.071 0.000 1.137 78 Q HN 0.615 nan 8.270 nan 0.000 0.394 79 R N -0.135 120.259 120.500 -0.177 0.000 2.548 79 R HA 0.681 5.020 4.340 -0.002 0.000 0.280 79 R C -1.488 174.558 176.300 -0.422 0.000 1.061 79 R CA -0.308 55.594 56.100 -0.330 0.000 0.915 79 R CB 1.972 32.079 30.300 -0.322 0.000 1.210 79 R HN 0.111 nan 8.270 nan 0.000 0.442 80 S N 2.491 117.862 115.700 -0.547 0.000 2.566 80 S HA 0.728 5.197 4.470 -0.002 0.000 0.298 80 S C -1.646 172.610 174.600 -0.573 0.000 1.083 80 S CA -0.548 57.400 58.200 -0.420 0.000 0.978 80 S CB 1.047 64.103 63.200 -0.240 0.000 1.073 80 S HN 0.433 nan 8.310 nan 0.000 0.491 81 Y N 0.184 120.429 120.300 -0.093 0.000 2.534 81 Y HA 0.567 5.116 4.550 -0.001 0.000 0.345 81 Y C -0.550 175.312 175.900 -0.064 0.000 1.031 81 Y CA -0.922 57.147 58.100 -0.053 0.000 1.022 81 Y CB 1.014 39.470 38.460 -0.005 0.000 1.292 81 Y HN 0.442 nan 8.280 nan 0.000 0.459 82 I N 3.891 124.520 120.570 0.098 0.000 2.355 82 I HA 0.292 4.461 4.170 -0.002 0.000 0.288 82 I C -1.244 174.890 176.117 0.029 0.000 0.999 82 I CA -0.597 60.712 61.300 0.015 0.000 1.163 82 I CB 0.975 38.936 38.000 -0.065 0.000 1.316 82 I HN 0.325 nan 8.210 nan 0.000 0.454 83 L N 6.285 127.523 121.223 0.025 0.000 2.282 83 L HA 0.585 4.924 4.340 -0.002 0.000 0.288 83 L C 0.182 177.053 176.870 0.002 0.000 1.033 83 L CA 0.243 55.098 54.840 0.024 0.000 0.807 83 L CB 1.694 43.767 42.059 0.023 0.000 1.209 83 L HN 0.517 nan 8.230 nan 0.000 0.423 84 T N 1.623 116.192 114.554 0.025 0.000 2.841 84 T HA 0.509 4.859 4.350 -0.002 0.000 0.296 84 T C -0.965 173.749 174.700 0.024 0.000 1.166 84 T CA -0.670 61.430 62.100 -0.000 0.000 1.007 84 T CB 1.301 70.156 68.868 -0.023 0.000 1.253 84 T HN 0.631 nan 8.240 nan 0.000 0.511 85 Q N 0.769 120.555 119.800 -0.024 0.000 2.318 85 Q HA 0.600 4.939 4.340 -0.002 0.000 0.222 85 Q C 0.554 176.444 176.000 -0.184 0.000 1.003 85 Q CA -0.970 54.814 55.803 -0.031 0.000 0.936 85 Q CB 0.147 28.863 28.738 -0.036 0.000 1.204 85 Q HN 0.730 nan 8.270 nan 0.000 0.524 86 G N 2.090 110.776 108.800 -0.191 0.000 2.334 86 G HA2 0.260 4.219 3.960 -0.002 0.000 0.261 86 G HA3 0.260 4.219 3.960 -0.002 0.000 0.261 86 G C -2.142 172.499 174.900 -0.431 0.000 1.257 86 G CA -0.955 43.869 45.100 -0.461 0.000 0.935 86 G HN 0.535 nan 8.290 nan 0.000 0.480 87 P HA -0.006 nan 4.420 nan 0.000 0.267 87 P C -0.024 177.128 177.300 -0.247 0.000 1.195 87 P CA 0.187 63.010 63.100 -0.461 0.000 0.773 87 P CB 1.105 32.358 31.700 -0.745 0.000 0.837 88 L N 3.398 124.523 121.223 -0.164 0.000 2.358 88 L HA 0.318 4.657 4.340 -0.002 0.000 0.268 88 L C -1.150 175.681 176.870 -0.065 0.000 1.032 88 L CA -2.325 52.453 54.840 -0.103 0.000 0.805 88 L CB 0.906 42.914 42.059 -0.086 0.000 1.253 88 L HN 0.167 nan 8.230 nan 0.000 0.452 89 P HA -0.166 nan 4.420 nan 0.000 0.217 89 P C 0.606 177.897 177.300 -0.015 0.000 1.148 89 P CA 1.374 64.466 63.100 -0.014 0.000 0.834 89 P CB 0.166 31.855 31.700 -0.017 0.000 0.783 90 N N -2.423 116.253 118.700 -0.039 0.000 2.236 90 N HA 0.030 4.769 4.740 -0.002 0.000 0.196 90 N C 0.778 176.174 175.510 -0.191 0.000 1.114 90 N CA 0.865 53.876 53.050 -0.065 0.000 0.859 90 N CB 0.105 38.578 38.487 -0.024 0.000 0.982 90 N HN 0.241 nan 8.380 nan 0.000 0.493 91 T N -3.637 110.812 114.554 -0.176 0.000 3.182 91 T HA 0.179 4.528 4.350 -0.002 0.000 0.277 91 T C 1.673 176.246 174.700 -0.212 0.000 1.013 91 T CA -0.306 61.630 62.100 -0.273 0.000 0.900 91 T CB -0.808 68.051 68.868 -0.015 0.000 1.098 91 T HN -0.013 nan 8.240 nan 0.000 0.543 92 C N 1.261 120.476 119.300 -0.143 0.000 2.440 92 C HA 0.215 4.674 4.460 -0.002 0.000 0.278 92 C C 3.009 177.830 174.990 -0.281 0.000 1.295 92 C CA 0.831 59.789 59.018 -0.100 0.000 1.738 92 C CB -1.247 26.618 27.740 0.208 0.000 1.987 92 C HN 0.782 nan 8.230 nan 0.000 0.492 93 G N -0.868 107.791 108.800 -0.234 0.000 2.448 93 G HA2 -0.139 3.820 3.960 -0.002 0.000 0.218 93 G HA3 -0.139 3.820 3.960 -0.002 0.000 0.218 93 G C 1.146 176.022 174.900 -0.040 0.000 1.135 93 G CA 0.507 45.484 45.100 -0.205 0.000 0.784 93 G HN 0.727 nan 8.290 nan 0.000 0.543 94 H N -1.322 117.720 119.070 -0.048 0.000 2.363 94 H HA 0.023 4.578 4.556 -0.002 0.000 0.301 94 H C 2.178 177.429 175.328 -0.128 0.000 1.074 94 H CA 0.869 56.877 56.048 -0.066 0.000 1.354 94 H CB -0.066 29.657 29.762 -0.065 0.000 1.397 94 H HN 0.351 nan 8.280 nan 0.000 0.516 95 F N 0.482 120.298 119.950 -0.223 0.000 2.095 95 F HA -0.253 4.273 4.527 -0.002 0.000 0.298 95 F C 1.496 176.993 175.800 -0.505 0.000 1.104 95 F CA 1.468 59.193 58.000 -0.460 0.000 1.232 95 F CB -0.335 38.237 39.000 -0.713 0.000 0.987 95 F HN 0.111 nan 8.300 nan 0.000 0.475 96 W N 0.779 122.007 121.300 -0.120 0.000 2.584 96 W HA -0.022 4.637 4.660 -0.001 0.000 0.264 96 W C 2.484 178.953 176.519 -0.083 0.000 1.264 96 W CA 0.971 58.234 57.345 -0.136 0.000 1.306 96 W CB -0.437 28.916 29.460 -0.177 0.000 1.110 96 W HN 0.158 nan 8.180 nan 0.000 0.606 97 E N 0.814 121.064 120.200 0.083 0.000 2.106 97 E HA -0.270 4.079 4.350 -0.002 0.000 0.192 97 E C 2.118 178.723 176.600 0.009 0.000 0.984 97 E CA 1.482 57.932 56.400 0.084 0.000 0.806 97 E CB -0.312 29.420 29.700 0.053 0.000 0.750 97 E HN 0.309 nan 8.360 nan 0.000 0.458 98 M N 0.363 119.877 119.600 -0.142 0.000 2.067 98 M HA -0.154 4.325 4.480 -0.002 0.000 0.260 98 M C 2.146 178.311 176.300 -0.224 0.000 1.069 98 M CA 1.420 56.580 55.300 -0.234 0.000 1.117 98 M CB -0.049 32.345 32.600 -0.344 0.000 1.334 98 M HN 0.090 nan 8.290 nan 0.000 0.407 99 V N 0.321 120.061 119.914 -0.289 0.000 2.282 99 V HA -0.335 3.784 4.120 -0.002 0.000 0.249 99 V C 2.154 178.232 176.094 -0.027 0.000 1.057 99 V CA 2.372 64.559 62.300 -0.188 0.000 1.032 99 V CB -1.036 30.706 31.823 -0.135 0.000 0.645 99 V HN 0.782 nan 8.190 nan 0.000 0.447 100 W N 0.964 122.242 121.300 -0.037 0.000 2.378 100 W HA -0.164 4.495 4.660 -0.002 0.000 0.313 100 W C 2.362 178.837 176.519 -0.074 0.000 1.197 100 W CA 2.017 59.356 57.345 -0.011 0.000 1.304 100 W CB -0.315 29.158 29.460 0.022 0.000 1.148 100 W HN 0.343 nan 8.180 nan 0.000 0.494 101 E N -0.295 119.935 120.200 0.050 0.000 2.118 101 E HA -0.253 4.096 4.350 -0.002 0.000 0.195 101 E C 2.017 178.485 176.600 -0.220 0.000 0.992 101 E CA 1.268 57.569 56.400 -0.165 0.000 0.804 101 E CB -0.138 29.274 29.700 -0.480 0.000 0.741 101 E HN 0.180 nan 8.360 nan 0.000 0.458 102 Q N 0.063 119.747 119.800 -0.193 0.000 2.403 102 Q HA 0.035 4.374 4.340 -0.002 0.000 0.203 102 Q C -0.080 175.833 176.000 -0.146 0.000 0.932 102 Q CA 0.301 56.015 55.803 -0.148 0.000 0.945 102 Q CB 0.389 29.040 28.738 -0.145 0.000 1.045 102 Q HN 0.201 nan 8.270 nan 0.000 0.511 103 K N 0.353 120.626 120.400 -0.211 0.000 3.117 103 K HA -0.100 4.219 4.320 -0.002 0.000 0.269 103 K C -0.571 175.948 176.600 -0.135 0.000 1.098 103 K CA 0.278 56.430 56.287 -0.225 0.000 0.785 103 K CB -1.982 30.417 32.500 -0.168 0.000 1.242 103 K HN 0.033 nan 8.250 nan 0.000 0.491 104 S N 0.170 115.793 115.700 -0.128 0.000 2.564 104 S HA 0.195 4.664 4.470 -0.002 0.000 0.278 104 S C 1.279 175.830 174.600 -0.081 0.000 1.333 104 S CA -0.526 57.621 58.200 -0.087 0.000 1.048 104 S CB 1.635 64.778 63.200 -0.096 0.000 0.900 104 S HN 0.417 nan 8.310 nan 0.000 0.505 105 R N 2.386 122.818 120.500 -0.112 0.000 2.146 105 R HA 0.258 4.597 4.340 -0.002 0.000 0.206 105 R C 0.737 177.013 176.300 -0.041 0.000 1.049 105 R CA 0.874 56.852 56.100 -0.203 0.000 1.029 105 R CB -0.400 29.543 30.300 -0.595 0.000 0.949 105 R HN 0.660 nan 8.270 nan 0.000 0.471 106 G N -0.635 108.173 108.800 0.013 0.000 2.533 106 G HA2 0.585 4.544 3.960 -0.002 0.000 0.304 106 G HA3 0.585 4.544 3.960 -0.002 0.000 0.304 106 G C -1.700 173.284 174.900 0.140 0.000 1.263 106 G CA -0.518 44.667 45.100 0.142 0.000 0.964 106 G HN 0.014 nan 8.290 nan 0.000 0.479 107 V N 0.889 120.945 119.914 0.236 0.000 2.483 107 V HA 0.424 4.543 4.120 -0.002 0.000 0.297 107 V C -0.463 175.719 176.094 0.147 0.000 1.027 107 V CA -0.638 61.798 62.300 0.226 0.000 0.855 107 V CB 1.744 33.832 31.823 0.442 0.000 0.995 107 V HN 0.555 nan 8.190 nan 0.000 0.424 108 V N 6.253 126.165 119.914 -0.003 0.000 2.347 108 V HA 0.481 4.600 4.120 -0.002 0.000 0.280 108 V C -0.057 175.855 176.094 -0.302 0.000 1.021 108 V CA -0.305 61.905 62.300 -0.150 0.000 0.847 108 V CB 1.454 32.990 31.823 -0.479 0.000 0.990 108 V HN 0.896 nan 8.190 nan 0.000 0.444 109 M N 5.438 124.832 119.600 -0.345 0.000 2.205 109 M HA 0.522 5.001 4.480 -0.002 0.000 0.344 109 M C -0.250 175.881 176.300 -0.282 0.000 1.085 109 M CA -0.280 54.659 55.300 -0.602 0.000 1.001 109 M CB 1.203 33.419 32.600 -0.641 0.000 1.626 109 M HN 0.551 nan 8.290 nan 0.000 0.442 110 L N 5.081 126.127 121.223 -0.295 0.000 3.066 110 L HA 0.358 4.697 4.340 -0.002 0.000 0.265 110 L C -0.206 176.629 176.870 -0.058 0.000 1.232 110 L CA -0.434 54.333 54.840 -0.123 0.000 1.031 110 L CB -0.666 41.254 42.059 -0.231 0.000 1.379 110 L HN 0.725 nan 8.230 nan 0.000 0.563 111 N N -0.645 118.067 118.700 0.021 0.000 3.039 111 N HA 0.411 5.150 4.740 -0.002 0.000 0.257 111 N C -0.940 174.726 175.510 0.261 0.000 1.497 111 N CA -0.882 52.225 53.050 0.095 0.000 0.861 111 N CB 1.570 40.072 38.487 0.024 0.000 1.479 111 N HN -0.105 nan 8.380 nan 0.000 0.547 112 R N -0.385 120.257 120.500 0.236 0.000 2.720 112 R HA 0.503 4.842 4.340 -0.002 0.000 0.272 112 R C 1.185 177.618 176.300 0.221 0.000 0.991 112 R CA -0.909 55.365 56.100 0.291 0.000 1.010 112 R CB 1.674 32.089 30.300 0.191 0.000 1.141 112 R HN 0.316 nan 8.270 nan 0.000 0.494 113 V N 1.180 121.236 119.914 0.237 0.000 2.332 113 V HA -0.182 3.937 4.120 -0.002 0.000 0.248 113 V C 1.031 177.184 176.094 0.098 0.000 1.055 113 V CA 1.668 64.064 62.300 0.160 0.000 1.038 113 V CB -0.263 31.621 31.823 0.100 0.000 0.651 113 V HN 0.637 nan 8.190 nan 0.000 0.450 114 M N -0.162 119.489 119.600 0.086 0.000 2.321 114 M HA 0.496 4.975 4.480 -0.002 0.000 0.315 114 M C -1.178 175.152 176.300 0.050 0.000 1.052 114 M CA -0.201 55.132 55.300 0.054 0.000 0.936 114 M CB 2.096 34.718 32.600 0.036 0.000 1.639 114 M HN 0.130 nan 8.290 nan 0.000 0.433 115 E N 3.078 123.296 120.200 0.029 0.000 2.331 115 E HA 0.344 4.693 4.350 -0.002 0.000 0.275 115 E C -1.054 175.528 176.600 -0.030 0.000 0.895 115 E CA -0.731 55.669 56.400 -0.001 0.000 0.753 115 E CB 1.978 31.673 29.700 -0.009 0.000 1.216 115 E HN 0.731 nan 8.360 nan 0.000 0.434 116 K N 0.855 121.222 120.400 -0.055 0.000 3.016 116 K HA -0.282 4.037 4.320 -0.002 0.000 0.262 116 K C 0.596 177.202 176.600 0.010 0.000 1.043 116 K CA 0.640 56.899 56.287 -0.046 0.000 0.761 116 K CB -1.514 30.911 32.500 -0.126 0.000 1.230 116 K HN 1.061 nan 8.250 nan 0.000 0.485 117 G N -0.439 108.372 108.800 0.018 0.000 2.155 117 G HA2 -0.368 3.591 3.960 -0.002 0.000 0.257 117 G HA3 -0.368 3.591 3.960 -0.002 0.000 0.257 117 G C -0.063 174.850 174.900 0.023 0.000 0.983 117 G CA 0.565 45.680 45.100 0.025 0.000 0.676 117 G HN 0.915 nan 8.290 nan 0.000 0.528 118 S N -0.774 114.939 115.700 0.021 0.000 2.569 118 S HA 0.778 5.247 4.470 -0.002 0.000 0.280 118 S C -0.491 174.126 174.600 0.027 0.000 1.111 118 S CA -1.272 56.942 58.200 0.024 0.000 0.887 118 S CB 2.219 65.437 63.200 0.030 0.000 1.095 118 S HN 0.499 nan 8.310 nan 0.000 0.476 119 L N 2.494 123.731 121.223 0.023 0.000 2.477 119 L HA 0.329 4.668 4.340 -0.002 0.000 0.272 119 L C 1.205 178.095 176.870 0.034 0.000 1.157 119 L CA 0.644 55.498 54.840 0.023 0.000 0.889 119 L CB -0.278 41.786 42.059 0.007 0.000 1.158 119 L HN 0.813 nan 8.230 nan 0.000 0.473 120 K N 1.612 122.042 120.400 0.050 0.000 2.374 120 K HA 0.224 4.543 4.320 -0.002 0.000 0.202 120 K C -0.272 176.366 176.600 0.063 0.000 1.040 120 K CA 0.162 56.491 56.287 0.070 0.000 1.085 120 K CB 0.587 33.136 32.500 0.081 0.000 0.873 120 K HN 0.630 nan 8.250 nan 0.000 0.539 121 C N 0.007 119.339 119.300 0.053 0.000 3.276 121 C HA 0.566 5.025 4.460 -0.002 0.000 0.394 121 C C -1.091 173.936 174.990 0.061 0.000 1.065 121 C CA -0.975 58.074 59.018 0.052 0.000 1.159 121 C CB 0.616 28.446 27.740 0.150 0.000 1.527 121 C HN 0.422 nan 8.230 nan 0.000 0.571 122 A N 3.323 126.166 122.820 0.038 0.000 2.371 122 A HA 0.557 4.876 4.320 -0.002 0.000 0.257 122 A C 0.069 177.711 177.584 0.097 0.000 1.089 122 A CA 0.079 52.143 52.037 0.044 0.000 0.794 122 A CB 0.371 19.384 19.000 0.022 0.000 1.029 122 A HN 1.067 nan 8.150 nan 0.000 0.488 123 Q N 1.461 121.229 119.800 -0.053 0.000 2.409 123 Q HA 0.185 4.524 4.340 -0.002 0.000 0.240 123 Q C -0.202 175.721 176.000 -0.130 0.000 1.226 123 Q CA 0.617 56.238 55.803 -0.303 0.000 0.895 123 Q CB -0.503 28.016 28.738 -0.365 0.000 1.491 123 Q HN 0.720 nan 8.270 nan 0.000 0.509 124 Y N 1.793 122.110 120.300 0.027 0.000 2.457 124 Y HA 0.342 4.891 4.550 -0.002 0.000 0.263 124 Y C -0.628 175.633 175.900 0.601 0.000 1.164 124 Y CA -1.213 57.078 58.100 0.318 0.000 1.274 124 Y CB -0.284 38.278 38.460 0.171 0.000 1.097 124 Y HN 0.426 nan 8.280 nan 0.000 0.523 125 W N 0.642 121.886 121.300 -0.095 0.000 2.936 125 W HA 0.759 5.418 4.660 -0.002 0.000 0.338 125 W C -3.144 173.310 176.519 -0.109 0.000 1.121 125 W CA -3.232 54.057 57.345 -0.094 0.000 1.209 125 W CB 0.881 30.149 29.460 -0.321 0.000 1.420 125 W HN -0.316 nan 8.180 nan 0.000 0.516 126 P HA 0.032 nan 4.420 nan 0.000 0.271 126 P C -0.222 177.014 177.300 -0.106 0.000 1.220 126 P CA 0.465 63.484 63.100 -0.135 0.000 0.768 126 P CB 1.741 33.395 31.700 -0.076 0.000 0.848 127 Q N 1.390 121.081 119.800 -0.182 0.000 2.398 127 Q HA 0.060 4.399 4.340 -0.002 0.000 0.204 127 Q C 0.261 176.247 176.000 -0.023 0.000 0.932 127 Q CA 0.896 56.641 55.803 -0.096 0.000 0.916 127 Q CB 0.253 28.895 28.738 -0.160 0.000 1.024 127 Q HN 0.486 nan 8.270 nan 0.000 0.504 128 K N -0.187 120.188 120.400 -0.042 0.000 2.427 128 K HA 0.176 4.495 4.320 -0.002 0.000 0.252 128 K C -0.290 176.296 176.600 -0.025 0.000 0.931 128 K CA -0.360 55.912 56.287 -0.026 0.000 0.793 128 K CB 1.778 34.255 32.500 -0.038 0.000 1.211 128 K HN -0.149 nan 8.250 nan 0.000 0.426 129 E N 1.506 121.699 120.200 -0.012 0.000 2.114 129 E HA -0.267 4.082 4.350 -0.002 0.000 0.199 129 E C 1.395 177.979 176.600 -0.026 0.000 1.008 129 E CA 1.736 58.127 56.400 -0.014 0.000 0.810 129 E CB 0.161 29.856 29.700 -0.008 0.000 0.739 129 E HN 0.571 nan 8.360 nan 0.000 0.456 130 E N 0.324 120.506 120.200 -0.030 0.000 2.481 130 E HA -0.069 4.280 4.350 -0.002 0.000 0.195 130 E C 0.045 176.616 176.600 -0.048 0.000 1.047 130 E CA 0.510 56.889 56.400 -0.035 0.000 0.867 130 E CB 0.222 29.903 29.700 -0.031 0.000 0.858 130 E HN -0.004 nan 8.360 nan 0.000 0.513 131 K N 3.010 123.376 120.400 -0.057 0.000 2.459 131 K HA 0.118 4.437 4.320 -0.002 0.000 0.218 131 K C 0.260 176.804 176.600 -0.092 0.000 1.067 131 K CA -0.208 56.034 56.287 -0.076 0.000 1.045 131 K CB 0.886 33.337 32.500 -0.081 0.000 1.623 131 K HN 0.262 nan 8.250 nan 0.000 0.509 132 E N 2.500 122.644 120.200 -0.094 0.000 2.371 132 E HA 0.192 4.541 4.350 -0.002 0.000 0.257 132 E C -0.380 176.120 176.600 -0.167 0.000 1.134 132 E CA -0.161 56.171 56.400 -0.114 0.000 0.919 132 E CB 0.974 30.616 29.700 -0.098 0.000 1.025 132 E HN 0.196 nan 8.360 nan 0.000 0.438 133 M N 1.295 120.760 119.600 -0.225 0.000 2.537 133 M HA 0.513 4.992 4.480 -0.002 0.000 0.324 133 M C -0.275 175.748 176.300 -0.462 0.000 1.187 133 M CA -0.769 54.301 55.300 -0.382 0.000 0.993 133 M CB 1.627 33.925 32.600 -0.503 0.000 1.666 133 M HN 0.401 nan 8.290 nan 0.000 0.461 134 I N 1.868 122.106 120.570 -0.554 0.000 2.512 134 I HA 0.316 4.485 4.170 -0.002 0.000 0.287 134 I C -1.489 174.332 176.117 -0.494 0.000 1.069 134 I CA -0.398 60.655 61.300 -0.412 0.000 1.056 134 I CB 1.661 39.538 38.000 -0.205 0.000 1.229 134 I HN 0.535 nan 8.210 nan 0.000 0.429 135 F N 5.272 125.211 119.950 -0.018 0.000 2.334 135 F HA 0.307 4.833 4.527 -0.002 0.000 0.365 135 F C 1.562 177.362 175.800 0.000 0.000 1.124 135 F CA -0.496 57.511 58.000 0.011 0.000 1.166 135 F CB 0.451 39.490 39.000 0.066 0.000 1.355 135 F HN 0.490 nan 8.300 nan 0.000 0.532 136 E N 1.333 121.587 120.200 0.089 0.000 2.110 136 E HA -0.222 4.127 4.350 -0.002 0.000 0.193 136 E C 1.527 178.172 176.600 0.076 0.000 0.988 136 E CA 1.582 58.015 56.400 0.054 0.000 0.804 136 E CB -0.091 29.620 29.700 0.018 0.000 0.745 136 E HN 0.670 nan 8.360 nan 0.000 0.458 137 D N 0.977 121.439 120.400 0.102 0.000 2.144 137 D HA -0.149 4.490 4.640 -0.002 0.000 0.199 137 D C 1.856 178.224 176.300 0.113 0.000 0.984 137 D CA 1.891 55.953 54.000 0.103 0.000 0.834 137 D CB -0.659 40.207 40.800 0.110 0.000 0.955 137 D HN 0.261 nan 8.370 nan 0.000 0.465 138 T N -3.959 110.676 114.554 0.134 0.000 3.092 138 T HA 0.138 4.487 4.350 -0.002 0.000 0.258 138 T C 0.432 175.168 174.700 0.059 0.000 1.031 138 T CA -0.068 62.095 62.100 0.106 0.000 0.925 138 T CB -0.682 68.260 68.868 0.124 0.000 1.036 138 T HN 0.079 nan 8.240 nan 0.000 0.544 139 N N 0.707 119.445 118.700 0.063 0.000 2.688 139 N HA -0.134 4.605 4.740 -0.002 0.000 0.258 139 N C -1.117 174.382 175.510 -0.018 0.000 1.016 139 N CA 0.404 53.462 53.050 0.013 0.000 0.747 139 N CB -1.735 36.737 38.487 -0.025 0.000 0.895 139 N HN 0.718 nan 8.380 nan 0.000 0.543 140 L N -0.105 121.162 121.223 0.073 0.000 2.381 140 L HA 0.482 4.821 4.340 -0.002 0.000 0.268 140 L C 0.223 177.163 176.870 0.115 0.000 0.997 140 L CA -0.878 54.003 54.840 0.068 0.000 0.818 140 L CB 2.070 44.220 42.059 0.151 0.000 1.310 140 L HN 0.099 nan 8.230 nan 0.000 0.416 141 K N 2.658 123.065 120.400 0.013 0.000 2.244 141 K HA 0.637 4.956 4.320 -0.002 0.000 0.260 141 K C -1.726 174.845 176.600 -0.047 0.000 0.951 141 K CA -0.679 55.586 56.287 -0.037 0.000 0.826 141 K CB 1.844 34.306 32.500 -0.063 0.000 1.108 141 K HN 0.359 nan 8.250 nan 0.000 0.433 142 L N 3.201 124.367 121.223 -0.095 0.000 2.356 142 L HA 0.499 4.838 4.340 -0.002 0.000 0.277 142 L C -1.368 175.426 176.870 -0.126 0.000 0.996 142 L CA 0.121 54.869 54.840 -0.154 0.000 0.822 142 L CB 2.080 44.007 42.059 -0.220 0.000 1.256 142 L HN 0.652 nan 8.230 nan 0.000 0.413 143 T N 5.321 119.817 114.554 -0.096 0.000 2.848 143 T HA 0.427 4.776 4.350 -0.002 0.000 0.285 143 T C -0.876 173.805 174.700 -0.032 0.000 0.995 143 T CA -0.395 61.669 62.100 -0.059 0.000 0.970 143 T CB 1.470 70.313 68.868 -0.043 0.000 0.976 143 T HN 0.507 nan 8.240 nan 0.000 0.441 144 L N 5.081 126.299 121.223 -0.010 0.000 2.385 144 L HA 0.300 4.639 4.340 -0.002 0.000 0.281 144 L C 0.637 177.514 176.870 0.011 0.000 1.106 144 L CA 0.075 54.928 54.840 0.023 0.000 0.856 144 L CB -0.263 41.827 42.059 0.051 0.000 1.186 144 L HN 0.603 nan 8.230 nan 0.000 0.453 145 I N 2.366 122.942 120.570 0.011 0.000 2.628 145 I HA 0.144 4.313 4.170 -0.002 0.000 0.255 145 I C 0.826 176.949 176.117 0.010 0.000 1.119 145 I CA 0.980 62.285 61.300 0.007 0.000 1.448 145 I CB -0.974 37.031 38.000 0.007 0.000 1.133 145 I HN 0.782 nan 8.210 nan 0.000 0.438 146 S N 0.004 115.713 115.700 0.014 0.000 2.595 146 S HA 0.575 5.044 4.470 -0.002 0.000 0.270 146 S C -0.956 173.654 174.600 0.016 0.000 1.145 146 S CA -0.840 57.368 58.200 0.013 0.000 0.825 146 S CB 2.983 66.187 63.200 0.007 0.000 1.107 146 S HN 0.235 nan 8.310 nan 0.000 0.461 147 E N 0.184 120.394 120.200 0.016 0.000 2.343 147 E HA 0.460 4.809 4.350 -0.002 0.000 0.278 147 E C -2.283 174.317 176.600 -0.001 0.000 0.910 147 E CA -0.503 55.909 56.400 0.019 0.000 0.757 147 E CB 1.964 31.695 29.700 0.051 0.000 1.218 147 E HN 0.609 nan 8.360 nan 0.000 0.435 148 D N 5.092 125.481 120.400 -0.018 0.000 2.421 148 D HA 0.298 4.937 4.640 -0.002 0.000 0.254 148 D C -0.780 175.463 176.300 -0.096 0.000 1.238 148 D CA -0.372 53.603 54.000 -0.042 0.000 0.919 148 D CB 0.677 41.461 40.800 -0.027 0.000 1.152 148 D HN 0.472 nan 8.370 nan 0.000 0.552 149 I N 3.544 124.056 120.570 -0.097 0.000 2.371 149 I HA 0.211 4.380 4.170 -0.002 0.000 0.290 149 I C 0.810 176.803 176.117 -0.207 0.000 1.028 149 I CA -0.272 60.940 61.300 -0.147 0.000 1.345 149 I CB 0.820 38.767 38.000 -0.089 0.000 1.407 149 I HN -0.008 nan 8.210 nan 0.000 0.501 150 K N 3.377 123.569 120.400 -0.347 0.000 2.378 150 K HA 0.399 4.718 4.320 -0.002 0.000 0.244 150 K C 0.912 177.361 176.600 -0.251 0.000 1.039 150 K CA -0.592 55.483 56.287 -0.352 0.000 0.863 150 K CB 1.622 33.722 32.500 -0.666 0.000 1.326 150 K HN 0.600 nan 8.250 nan 0.000 0.460 151 S N 0.407 116.060 115.700 -0.079 0.000 2.368 151 S HA -0.259 4.210 4.470 -0.002 0.000 0.226 151 S C 1.900 176.540 174.600 0.068 0.000 1.044 151 S CA 2.095 60.319 58.200 0.042 0.000 1.062 151 S CB -0.760 62.529 63.200 0.148 0.000 0.931 151 S HN 0.707 nan 8.310 nan 0.000 0.440 152 Y N 1.009 121.251 120.300 -0.098 0.000 2.449 152 Y HA 0.572 5.121 4.550 -0.002 0.000 0.254 152 Y C 0.433 176.253 175.900 -0.134 0.000 1.140 152 Y CA -1.838 56.200 58.100 -0.102 0.000 1.272 152 Y CB -0.709 37.787 38.460 0.060 0.000 1.114 152 Y HN 0.531 nan 8.280 nan 0.000 0.525 153 Y N -2.290 117.716 120.300 -0.490 0.000 2.750 153 Y HA 0.772 5.321 4.550 -0.002 0.000 0.335 153 Y C -1.452 174.306 175.900 -0.238 0.000 1.252 153 Y CA -1.950 55.921 58.100 -0.381 0.000 1.064 153 Y CB 1.000 39.319 38.460 -0.237 0.000 1.321 153 Y HN -0.194 nan 8.280 nan 0.000 0.451 154 T N 2.028 116.595 114.554 0.021 0.000 2.921 154 T HA 0.603 4.952 4.350 -0.002 0.000 0.297 154 T C -1.492 173.309 174.700 0.168 0.000 1.013 154 T CA -0.674 61.410 62.100 -0.026 0.000 0.990 154 T CB 1.660 70.491 68.868 -0.061 0.000 1.023 154 T HN 0.633 nan 8.240 nan 0.000 0.447 155 V N 4.246 124.212 119.914 0.086 0.000 2.435 155 V HA 0.568 4.687 4.120 -0.002 0.000 0.290 155 V C 0.102 176.129 176.094 -0.112 0.000 1.030 155 V CA -0.858 61.385 62.300 -0.096 0.000 0.881 155 V CB 1.417 33.173 31.823 -0.112 0.000 0.983 155 V HN 0.702 nan 8.190 nan 0.000 0.445 156 R N 3.128 123.540 120.500 -0.147 0.000 2.637 156 R HA 0.547 4.886 4.340 -0.002 0.000 0.291 156 R C -0.823 175.435 176.300 -0.069 0.000 0.963 156 R CA -0.744 55.328 56.100 -0.048 0.000 0.901 156 R CB 2.416 32.729 30.300 0.022 0.000 1.160 156 R HN 0.691 nan 8.270 nan 0.000 0.457 157 Q N 3.146 122.927 119.800 -0.031 0.000 2.314 157 Q HA 0.426 4.765 4.340 -0.002 0.000 0.259 157 Q C -1.231 174.771 176.000 0.003 0.000 0.951 157 Q CA -0.367 55.424 55.803 -0.020 0.000 0.909 157 Q CB 0.947 29.678 28.738 -0.012 0.000 1.236 157 Q HN 0.456 nan 8.270 nan 0.000 0.444 158 L N 2.564 123.795 121.223 0.013 0.000 2.341 158 L HA 0.572 4.911 4.340 -0.002 0.000 0.267 158 L C -0.606 176.266 176.870 0.004 0.000 1.009 158 L CA -0.842 53.998 54.840 0.001 0.000 0.819 158 L CB 2.198 44.247 42.059 -0.017 0.000 1.323 158 L HN 0.610 nan 8.230 nan 0.000 0.425 159 E N 2.284 122.476 120.200 -0.014 0.000 2.155 159 E HA 0.437 4.786 4.350 -0.002 0.000 0.264 159 E C -1.680 174.920 176.600 -0.000 0.000 0.886 159 E CA -0.767 55.641 56.400 0.013 0.000 0.752 159 E CB 1.819 31.528 29.700 0.015 0.000 1.133 159 E HN 0.377 nan 8.360 nan 0.000 0.414 160 L N 4.373 125.639 121.223 0.072 0.000 2.287 160 L HA 0.433 4.772 4.340 -0.002 0.000 0.287 160 L C -0.903 176.089 176.870 0.203 0.000 1.022 160 L CA -0.159 54.746 54.840 0.109 0.000 0.814 160 L CB 1.447 43.647 42.059 0.236 0.000 1.217 160 L HN 0.649 nan 8.230 nan 0.000 0.420 161 E N 4.054 124.281 120.200 0.045 0.000 2.187 161 E HA 0.222 4.572 4.350 -0.002 0.000 0.268 161 E C -1.021 175.407 176.600 -0.287 0.000 0.896 161 E CA -0.723 55.646 56.400 -0.052 0.000 0.766 161 E CB 1.087 30.766 29.700 -0.035 0.000 1.142 161 E HN 0.617 nan 8.360 nan 0.000 0.408 162 N N 5.971 124.299 118.700 -0.619 0.000 2.439 162 N HA 0.060 4.799 4.740 -0.002 0.000 0.243 162 N C 0.860 176.164 175.510 -0.344 0.000 1.088 162 N CA 0.041 52.633 53.050 -0.764 0.000 0.940 162 N CB 0.552 38.284 38.487 -1.258 0.000 1.180 162 N HN 0.710 nan 8.380 nan 0.000 0.505 163 L N 2.110 123.200 121.223 -0.223 0.000 2.261 163 L HA -0.159 4.180 4.340 -0.002 0.000 0.216 163 L C 1.906 178.714 176.870 -0.104 0.000 1.114 163 L CA 0.956 55.721 54.840 -0.126 0.000 0.777 163 L CB -0.375 41.632 42.059 -0.086 0.000 0.910 163 L HN 0.465 nan 8.230 nan 0.000 0.440 164 T N -1.195 113.283 114.554 -0.127 0.000 2.737 164 T HA -0.143 4.206 4.350 -0.002 0.000 0.265 164 T C 1.897 176.560 174.700 -0.061 0.000 1.038 164 T CA 2.011 64.062 62.100 -0.082 0.000 1.144 164 T CB -0.184 68.635 68.868 -0.081 0.000 0.866 164 T HN 0.552 nan 8.240 nan 0.000 0.434 165 T N -1.460 113.047 114.554 -0.079 0.000 3.037 165 T HA 0.142 4.491 4.350 -0.002 0.000 0.252 165 T C 0.974 175.666 174.700 -0.014 0.000 1.073 165 T CA 0.181 62.266 62.100 -0.025 0.000 1.091 165 T CB 0.085 68.962 68.868 0.015 0.000 0.935 165 T HN 0.298 nan 8.240 nan 0.000 0.488 166 Q N -0.175 119.598 119.800 -0.046 0.000 2.360 166 Q HA -0.154 4.185 4.340 -0.002 0.000 0.192 166 Q C -0.137 175.873 176.000 0.017 0.000 0.615 166 Q CA 0.834 56.625 55.803 -0.021 0.000 1.355 166 Q CB -1.652 27.084 28.738 -0.002 0.000 1.324 166 Q HN 0.825 nan 8.270 nan 0.000 0.885 167 E N 1.438 121.664 120.200 0.043 0.000 2.354 167 E HA 0.287 4.636 4.350 -0.002 0.000 0.269 167 E C 0.006 176.752 176.600 0.243 0.000 1.036 167 E CA 0.677 57.185 56.400 0.181 0.000 0.876 167 E CB 0.733 30.636 29.700 0.339 0.000 1.009 167 E HN 0.230 nan 8.360 nan 0.000 0.416 168 T N 1.723 116.447 114.554 0.283 0.000 2.906 168 T HA 0.676 5.025 4.350 -0.002 0.000 0.295 168 T C -0.373 174.492 174.700 0.275 0.000 1.061 168 T CA -1.020 61.251 62.100 0.284 0.000 1.000 168 T CB 1.604 70.555 68.868 0.138 0.000 1.103 168 T HN 0.445 nan 8.240 nan 0.000 0.486 169 R N 0.440 121.103 120.500 0.273 0.000 2.725 169 R HA 0.460 4.799 4.340 -0.002 0.000 0.277 169 R C -1.048 175.311 176.300 0.098 0.000 0.987 169 R CA -0.889 55.284 56.100 0.121 0.000 0.901 169 R CB 2.428 32.722 30.300 -0.010 0.000 1.207 169 R HN 0.875 nan 8.270 nan 0.000 0.463 170 E N 3.868 124.098 120.200 0.050 0.000 2.167 170 E HA 0.201 4.550 4.350 -0.002 0.000 0.284 170 E C -0.653 175.970 176.600 0.039 0.000 1.016 170 E CA -0.441 55.984 56.400 0.041 0.000 0.817 170 E CB 0.742 30.458 29.700 0.027 0.000 1.080 170 E HN 0.294 nan 8.360 nan 0.000 0.397 171 I N 5.755 126.368 120.570 0.071 0.000 2.404 171 I HA 0.253 4.422 4.170 -0.002 0.000 0.293 171 I C -0.072 176.105 176.117 0.100 0.000 0.992 171 I CA -0.851 60.521 61.300 0.120 0.000 1.149 171 I CB 1.343 39.488 38.000 0.242 0.000 1.315 171 I HN 0.631 nan 8.210 nan 0.000 0.446 172 L N 5.885 127.165 121.223 0.096 0.000 2.257 172 L HA 0.336 4.675 4.340 -0.002 0.000 0.290 172 L C 0.318 177.198 176.870 0.016 0.000 1.044 172 L CA -0.392 54.441 54.840 -0.011 0.000 0.810 172 L CB 0.667 42.751 42.059 0.040 0.000 1.193 172 L HN 0.510 nan 8.230 nan 0.000 0.425 173 H N 4.523 123.464 119.070 -0.215 0.000 2.640 173 H HA 0.277 4.832 4.556 -0.002 0.000 0.297 173 H C -1.329 173.817 175.328 -0.304 0.000 1.073 173 H CA -0.590 55.367 56.048 -0.152 0.000 1.305 173 H CB 0.669 30.310 29.762 -0.202 0.000 1.404 173 H HN 0.371 nan 8.280 nan 0.000 0.459 174 F N 4.627 124.468 119.950 -0.182 0.000 2.332 174 F HA 0.151 4.677 4.527 -0.002 0.000 0.368 174 F C 0.416 176.233 175.800 0.027 0.000 1.110 174 F CA -0.479 57.508 58.000 -0.021 0.000 1.087 174 F CB 0.549 39.466 39.000 -0.138 0.000 1.235 174 F HN 0.576 nan 8.300 nan 0.000 0.470 175 H N 4.063 123.135 119.070 0.004 0.000 2.638 175 H HA 0.198 4.753 4.556 -0.002 0.000 0.303 175 H C -1.220 174.072 175.328 -0.060 0.000 1.034 175 H CA -0.892 55.067 56.048 -0.148 0.000 1.225 175 H CB 0.666 30.251 29.762 -0.294 0.000 1.394 175 H HN 0.667 nan 8.280 nan 0.000 0.477 176 Y N 5.344 125.488 120.300 -0.261 0.000 2.486 176 Y HA -0.001 4.548 4.550 -0.002 0.000 0.348 176 Y C 1.105 176.914 175.900 -0.151 0.000 1.000 176 Y CA 0.214 58.005 58.100 -0.516 0.000 1.253 176 Y CB 0.851 38.813 38.460 -0.830 0.000 1.140 176 Y HN 0.728 nan 8.280 nan 0.000 0.526 177 T N -1.640 112.621 114.554 -0.489 0.000 3.060 177 T HA -0.036 4.313 4.350 -0.002 0.000 0.249 177 T C 1.068 175.588 174.700 -0.299 0.000 1.079 177 T CA 0.630 62.485 62.100 -0.408 0.000 1.013 177 T CB -0.210 68.388 68.868 -0.450 0.000 0.975 177 T HN 0.665 nan 8.240 nan 0.000 0.518 178 T N -2.030 112.203 114.554 -0.535 0.000 3.223 178 T HA 0.193 4.542 4.350 -0.002 0.000 0.259 178 T C 0.096 174.751 174.700 -0.075 0.000 1.015 178 T CA -0.916 61.004 62.100 -0.299 0.000 0.908 178 T CB -0.436 68.268 68.868 -0.273 0.000 1.054 178 T HN 0.480 nan 8.240 nan 0.000 0.567 179 W N 4.882 126.156 121.300 -0.044 0.000 2.303 179 W HA 0.279 4.938 4.660 -0.002 0.000 0.318 179 W C -2.309 174.212 176.519 0.003 0.000 1.362 179 W CA -2.571 54.851 57.345 0.128 0.000 1.234 179 W CB 0.806 30.383 29.460 0.195 0.000 1.248 179 W HN 0.141 nan 8.180 nan 0.000 0.546 180 P HA -0.116 nan 4.420 nan 0.000 0.267 180 P C 0.383 177.744 177.300 0.102 0.000 1.201 180 P CA 0.412 63.482 63.100 -0.051 0.000 0.775 180 P CB 1.147 32.733 31.700 -0.191 0.000 0.854 181 D N 0.391 120.812 120.400 0.035 0.000 2.117 181 D HA -0.011 4.628 4.640 -0.002 0.000 0.198 181 D C 0.233 176.332 176.300 -0.336 0.000 0.982 181 D CA 1.338 55.256 54.000 -0.136 0.000 0.828 181 D CB -0.155 40.543 40.800 -0.170 0.000 0.967 181 D HN 0.328 nan 8.370 nan 0.000 0.464 182 F N -1.207 118.767 119.950 0.039 0.000 2.546 182 F HA 0.528 5.054 4.527 -0.002 0.000 0.320 182 F C 1.288 177.074 175.800 -0.024 0.000 1.076 182 F CA -0.254 57.757 58.000 0.019 0.000 0.928 182 F CB 2.019 41.018 39.000 -0.002 0.000 1.189 182 F HN 0.093 nan 8.300 nan 0.000 0.465 183 G N 0.726 109.623 108.800 0.162 0.000 2.562 183 G HA2 0.017 3.977 3.960 -0.002 0.000 0.250 183 G HA3 0.017 3.977 3.960 -0.002 0.000 0.250 183 G C -0.920 173.913 174.900 -0.112 0.000 1.269 183 G CA -0.410 44.699 45.100 0.015 0.000 0.919 183 G HN 1.437 nan 8.290 nan 0.000 0.574 184 V N -3.376 116.352 119.914 -0.310 0.000 3.158 184 V HA 0.900 5.019 4.120 -0.002 0.000 0.315 184 V C -2.378 173.218 176.094 -0.830 0.000 1.148 184 V CA -1.794 60.051 62.300 -0.758 0.000 1.042 184 V CB 1.463 32.837 31.823 -0.750 0.000 1.101 184 V HN 0.804 nan 8.190 nan 0.000 0.448 185 P HA 0.158 nan 4.420 nan 0.000 0.269 185 P C 0.639 177.795 177.300 -0.239 0.000 1.215 185 P CA 0.053 62.766 63.100 -0.646 0.000 0.780 185 P CB 0.496 31.831 31.700 -0.608 0.000 0.898 186 E N 1.139 121.269 120.200 -0.117 0.000 2.023 186 E HA -0.118 4.231 4.350 -0.002 0.000 0.196 186 E C 0.344 176.969 176.600 0.040 0.000 1.003 186 E CA 1.600 57.979 56.400 -0.034 0.000 0.809 186 E CB -0.896 28.787 29.700 -0.028 0.000 0.755 186 E HN 0.419 nan 8.360 nan 0.000 0.449 187 S N 0.264 116.006 115.700 0.071 0.000 2.542 187 S HA 0.427 4.896 4.470 -0.002 0.000 0.293 187 S C -2.172 172.532 174.600 0.172 0.000 1.089 187 S CA -1.312 56.942 58.200 0.089 0.000 0.961 187 S CB 2.727 65.949 63.200 0.037 0.000 1.062 187 S HN -0.069 nan 8.310 nan 0.000 0.483 188 P HA 0.050 nan 4.420 nan 0.000 0.230 188 P C 1.497 178.897 177.300 0.167 0.000 1.158 188 P CA 0.981 64.132 63.100 0.084 0.000 0.769 188 P CB -0.275 31.277 31.700 -0.247 0.000 0.807 189 A N 2.221 125.089 122.820 0.080 0.000 1.873 189 A HA -0.306 4.013 4.320 -0.002 0.000 0.219 189 A C 2.552 180.169 177.584 0.056 0.000 1.269 189 A CA 3.557 55.608 52.037 0.023 0.000 0.671 189 A CB -1.783 17.202 19.000 -0.026 0.000 0.842 189 A HN 0.433 nan 8.150 nan 0.000 0.460 190 S N -1.341 114.405 115.700 0.077 0.000 2.370 190 S HA -0.198 4.271 4.470 -0.002 0.000 0.226 190 S C 1.820 176.743 174.600 0.538 0.000 1.033 190 S CA 1.639 59.886 58.200 0.078 0.000 1.011 190 S CB -0.821 62.440 63.200 0.101 0.000 0.852 190 S HN 0.566 nan 8.310 nan 0.000 0.457 191 F N 2.677 122.846 119.950 0.365 0.000 2.069 191 F HA -0.015 4.511 4.527 -0.001 0.000 0.298 191 F C 2.056 178.044 175.800 0.314 0.000 1.113 191 F CA 1.225 59.381 58.000 0.261 0.000 1.214 191 F CB -0.613 38.564 39.000 0.296 0.000 0.978 191 F HN 0.134 nan 8.300 nan 0.000 0.474 192 L N -0.060 121.319 121.223 0.260 0.000 2.042 192 L HA -0.294 4.045 4.340 -0.002 0.000 0.210 192 L C 2.081 179.085 176.870 0.224 0.000 1.076 192 L CA 1.979 56.911 54.840 0.153 0.000 0.749 192 L CB -0.951 41.181 42.059 0.121 0.000 0.893 192 L HN 0.195 nan 8.230 nan 0.000 0.432 193 N N -0.423 118.393 118.700 0.193 0.000 2.120 193 N HA -0.240 4.499 4.740 -0.002 0.000 0.188 193 N C 1.629 177.320 175.510 0.301 0.000 1.024 193 N CA 1.284 54.470 53.050 0.226 0.000 0.852 193 N CB -0.306 38.336 38.487 0.260 0.000 1.003 193 N HN 0.184 nan 8.380 nan 0.000 0.424 194 F N 1.415 121.500 119.950 0.225 0.000 2.095 194 F HA -0.148 4.378 4.527 -0.002 0.000 0.298 194 F C 1.976 177.681 175.800 -0.158 0.000 1.104 194 F CA 0.939 58.904 58.000 -0.059 0.000 1.232 194 F CB -0.661 38.388 39.000 0.081 0.000 0.987 194 F HN 0.032 nan 8.300 nan 0.000 0.475 195 L N -0.042 121.038 121.223 -0.239 0.000 1.989 195 L HA -0.215 4.124 4.340 -0.002 0.000 0.211 195 L C 2.171 178.756 176.870 -0.475 0.000 1.071 195 L CA 2.027 56.596 54.840 -0.451 0.000 0.749 195 L CB -1.474 40.252 42.059 -0.556 0.000 0.890 195 L HN 0.151 nan 8.230 nan 0.000 0.431 196 F N -0.109 119.666 119.950 -0.292 0.000 2.216 196 F HA -0.186 4.340 4.527 -0.002 0.000 0.300 196 F C 2.354 178.009 175.800 -0.242 0.000 1.085 196 F CA 1.398 59.263 58.000 -0.226 0.000 1.326 196 F CB -0.509 38.396 39.000 -0.158 0.000 1.027 196 F HN 0.068 nan 8.300 nan 0.000 0.497 197 K N 0.236 120.551 120.400 -0.141 0.000 2.097 197 K HA -0.080 4.239 4.320 -0.002 0.000 0.205 197 K C 2.103 178.416 176.600 -0.479 0.000 1.050 197 K CA 0.858 57.029 56.287 -0.193 0.000 0.938 197 K CB -0.792 31.582 32.500 -0.210 0.000 0.718 197 K HN 0.069 nan 8.250 nan 0.000 0.442 198 V N 0.703 120.103 119.914 -0.856 0.000 2.343 198 V HA -0.233 3.886 4.120 -0.002 0.000 0.247 198 V C 2.252 177.977 176.094 -0.614 0.000 1.051 198 V CA 1.683 63.274 62.300 -1.183 0.000 1.036 198 V CB -0.368 30.879 31.823 -0.960 0.000 0.654 198 V HN 0.270 nan 8.190 nan 0.000 0.451 199 R N -0.020 120.216 120.500 -0.438 0.000 2.070 199 R HA -0.192 4.147 4.340 -0.002 0.000 0.233 199 R C 2.360 178.552 176.300 -0.180 0.000 1.137 199 R CA 1.912 57.833 56.100 -0.299 0.000 0.945 199 R CB -0.406 29.690 30.300 -0.339 0.000 0.845 199 R HN 0.587 nan 8.270 nan 0.000 0.430 200 E N 0.360 120.486 120.200 -0.124 0.000 2.171 200 E HA -0.208 4.141 4.350 -0.002 0.000 0.197 200 E C 1.963 178.554 176.600 -0.015 0.000 0.997 200 E CA 1.716 58.099 56.400 -0.028 0.000 0.810 200 E CB -0.073 29.644 29.700 0.027 0.000 0.738 200 E HN 0.381 nan 8.360 nan 0.000 0.467 201 S N -0.862 114.804 115.700 -0.057 0.000 2.447 201 S HA -0.018 4.452 4.470 -0.002 0.000 0.233 201 S C 1.765 176.376 174.600 0.019 0.000 1.006 201 S CA 0.717 58.938 58.200 0.035 0.000 0.957 201 S CB 0.073 63.346 63.200 0.122 0.000 0.773 201 S HN 0.429 nan 8.310 nan 0.000 0.507 202 G N 0.278 109.065 108.800 -0.023 0.000 2.176 202 G HA2 -0.289 3.670 3.960 -0.002 0.000 0.253 202 G HA3 -0.289 3.670 3.960 -0.002 0.000 0.253 202 G C 0.901 175.831 174.900 0.050 0.000 0.979 202 G CA 0.461 45.583 45.100 0.037 0.000 0.641 202 G HN 0.578 nan 8.290 nan 0.000 0.530 203 S N -0.352 115.313 115.700 -0.059 0.000 2.423 203 S HA 0.125 4.594 4.470 -0.002 0.000 0.231 203 S C 2.051 176.612 174.600 -0.064 0.000 1.014 203 S CA 1.139 59.289 58.200 -0.083 0.000 0.965 203 S CB -0.089 63.058 63.200 -0.089 0.000 0.785 203 S HN 0.498 nan 8.310 nan 0.000 0.495 204 L N 1.060 122.225 121.223 -0.096 0.000 2.592 204 L HA 0.183 4.522 4.340 -0.002 0.000 0.227 204 L C 0.355 177.150 176.870 -0.124 0.000 1.127 204 L CA -0.071 54.690 54.840 -0.132 0.000 0.884 204 L CB -0.038 41.921 42.059 -0.167 0.000 1.065 204 L HN 0.098 nan 8.230 nan 0.000 0.457 205 S N 0.915 116.587 115.700 -0.048 0.000 2.601 205 S HA 0.150 4.619 4.470 -0.002 0.000 0.271 205 S C -1.238 173.321 174.600 -0.070 0.000 1.305 205 S CA -0.991 57.177 58.200 -0.053 0.000 1.022 205 S CB 0.976 64.166 63.200 -0.017 0.000 0.940 205 S HN 0.053 nan 8.310 nan 0.000 0.525 206 P HA -0.152 nan 4.420 nan 0.000 0.222 206 P C 0.967 178.179 177.300 -0.147 0.000 1.147 206 P CA 0.910 63.940 63.100 -0.117 0.000 0.790 206 P CB 0.076 31.711 31.700 -0.107 0.000 0.780 207 E N -0.708 119.359 120.200 -0.221 0.000 2.516 207 E HA -0.110 4.239 4.350 -0.002 0.000 0.199 207 E C 0.255 176.556 176.600 -0.498 0.000 1.069 207 E CA 0.701 56.894 56.400 -0.344 0.000 0.876 207 E CB -0.605 28.855 29.700 -0.400 0.000 0.843 207 E HN 0.410 nan 8.360 nan 0.000 0.530 208 H N -0.268 118.755 119.070 -0.080 0.000 2.797 208 H HA 0.519 5.074 4.556 -0.002 0.000 0.362 208 H C 0.436 175.704 175.328 -0.100 0.000 1.183 208 H CA -0.349 55.647 56.048 -0.086 0.000 1.197 208 H CB 1.330 31.047 29.762 -0.075 0.000 1.835 208 H HN 0.108 nan 8.280 nan 0.000 0.567 209 G N 0.896 109.718 108.800 0.038 0.000 2.684 209 G HA2 0.176 4.135 3.960 -0.002 0.000 0.255 209 G HA3 0.176 4.135 3.960 -0.002 0.000 0.255 209 G C -2.247 172.621 174.900 -0.052 0.000 1.219 209 G CA -0.818 44.259 45.100 -0.039 0.000 0.901 209 G HN 0.346 nan 8.290 nan 0.000 0.548 210 P HA 0.112 nan 4.420 nan 0.000 0.272 210 P C 0.208 177.462 177.300 -0.077 0.000 1.223 210 P CA -0.243 62.794 63.100 -0.106 0.000 0.784 210 P CB 1.271 32.904 31.700 -0.110 0.000 0.923 211 V N 3.234 123.113 119.914 -0.060 0.000 2.924 211 V HA 0.053 4.172 4.120 -0.002 0.000 0.305 211 V C -0.148 175.949 176.094 0.005 0.000 1.073 211 V CA -0.131 62.162 62.300 -0.012 0.000 1.098 211 V CB 1.118 32.962 31.823 0.035 0.000 1.000 211 V HN 0.223 nan 8.190 nan 0.000 0.484 212 V N 6.969 126.872 119.914 -0.018 0.000 2.328 212 V HA 0.407 4.526 4.120 -0.002 0.000 0.278 212 V C -0.092 176.016 176.094 0.024 0.000 1.021 212 V CA -0.351 61.928 62.300 -0.036 0.000 0.838 212 V CB 1.317 33.038 31.823 -0.170 0.000 0.999 212 V HN 0.656 nan 8.190 nan 0.000 0.447 213 V N 5.453 125.384 119.914 0.027 0.000 2.581 213 V HA 0.766 4.885 4.120 -0.002 0.000 0.303 213 V C -0.434 175.690 176.094 0.050 0.000 1.041 213 V CA -0.481 61.793 62.300 -0.043 0.000 0.907 213 V CB 1.826 33.606 31.823 -0.072 0.000 0.994 213 V HN 1.199 nan 8.190 nan 0.000 0.442 214 H N 1.583 120.613 119.070 -0.066 0.000 3.024 214 H HA 0.725 5.280 4.556 -0.002 0.000 0.324 214 H C -0.433 174.849 175.328 -0.077 0.000 1.347 214 H CA -0.235 55.780 56.048 -0.055 0.000 1.182 214 H CB 0.953 30.692 29.762 -0.038 0.000 1.889 214 H HN 0.744 nan 8.280 nan 0.000 0.528 215 C N -0.224 119.135 119.300 0.097 0.000 3.805 215 C HA 0.652 5.111 4.460 -0.002 0.000 0.111 215 C C 1.776 176.878 174.990 0.186 0.000 2.736 215 C CA 0.513 59.542 59.018 0.018 0.000 1.638 215 C CB 0.828 28.479 27.740 -0.148 0.000 3.111 215 C HN 0.788 nan 8.230 nan 0.000 0.434 216 S N 0.140 115.898 115.700 0.098 0.000 2.517 216 S HA 0.353 4.822 4.470 -0.002 0.000 0.228 216 S C 1.808 176.558 174.600 0.251 0.000 1.060 216 S CA 1.104 59.406 58.200 0.169 0.000 0.937 216 S CB -0.449 62.865 63.200 0.190 0.000 0.840 216 S HN 0.977 nan 8.310 nan 0.000 0.546 217 A N -0.106 122.848 122.820 0.223 0.000 2.147 217 A HA 0.527 4.846 4.320 -0.002 0.000 0.211 217 A C 1.493 179.143 177.584 0.110 0.000 1.160 217 A CA 0.864 53.048 52.037 0.245 0.000 0.781 217 A CB -0.740 18.302 19.000 0.070 0.000 0.842 217 A HN 1.347 nan 8.150 nan 0.000 0.475 218 G N -0.008 108.831 108.800 0.065 0.000 2.225 218 G HA2 -0.259 3.700 3.960 -0.002 0.000 0.264 218 G HA3 -0.259 3.700 3.960 -0.002 0.000 0.264 218 G C 0.581 175.490 174.900 0.015 0.000 1.060 218 G CA 0.848 45.974 45.100 0.042 0.000 0.833 218 G HN 1.413 nan 8.290 nan 0.000 0.498 219 I N -5.407 115.161 120.570 -0.002 0.000 4.881 219 I HA 0.415 4.584 4.170 -0.002 0.000 0.319 219 I C 1.793 177.910 176.117 -0.000 0.000 1.205 219 I CA 0.854 62.157 61.300 0.004 0.000 1.368 219 I CB -0.332 37.674 38.000 0.009 0.000 1.484 219 I HN 0.081 nan 8.210 nan 0.000 0.486 220 G N 1.941 110.717 108.800 -0.041 0.000 2.551 220 G HA2 0.004 3.963 3.960 -0.002 0.000 0.214 220 G HA3 0.004 3.963 3.960 -0.002 0.000 0.214 220 G C 1.635 176.470 174.900 -0.109 0.000 1.250 220 G CA 0.531 45.595 45.100 -0.060 0.000 0.825 220 G HN 0.215 nan 8.290 nan 0.000 0.549 221 R N 0.425 120.765 120.500 -0.265 0.000 2.090 221 R HA 0.052 4.391 4.340 -0.002 0.000 0.228 221 R C 2.970 179.184 176.300 -0.143 0.000 1.110 221 R CA 1.212 57.046 56.100 -0.443 0.000 0.973 221 R CB -0.321 29.445 30.300 -0.890 0.000 0.869 221 R HN 0.271 nan 8.270 nan 0.000 0.440 222 S N 0.292 115.935 115.700 -0.095 0.000 2.382 222 S HA -0.109 4.360 4.470 -0.002 0.000 0.228 222 S C 2.035 176.674 174.600 0.065 0.000 1.027 222 S CA 1.349 59.546 58.200 -0.005 0.000 0.991 222 S CB -0.400 62.788 63.200 -0.020 0.000 0.823 222 S HN 0.619 nan 8.310 nan 0.000 0.469 223 G N 1.246 110.070 108.800 0.040 0.000 2.418 223 G HA2 -0.194 3.765 3.960 -0.002 0.000 0.217 223 G HA3 -0.194 3.765 3.960 -0.002 0.000 0.217 223 G C 1.459 176.419 174.900 0.100 0.000 1.158 223 G CA 1.488 46.622 45.100 0.056 0.000 0.771 223 G HN 0.480 nan 8.290 nan 0.000 0.545 224 T N 0.743 115.392 114.554 0.158 0.000 2.708 224 T HA -0.141 4.208 4.350 -0.002 0.000 0.266 224 T C 1.918 176.847 174.700 0.382 0.000 1.037 224 T CA 1.212 63.468 62.100 0.260 0.000 1.146 224 T CB -0.324 68.713 68.868 0.281 0.000 0.865 224 T HN 0.243 nan 8.240 nan 0.000 0.435 225 F N 1.500 121.648 119.950 0.329 0.000 2.069 225 F HA -0.215 4.311 4.527 -0.002 0.000 0.298 225 F C 2.486 178.252 175.800 -0.056 0.000 1.113 225 F CA 1.088 59.221 58.000 0.221 0.000 1.214 225 F CB -0.740 38.324 39.000 0.107 0.000 0.978 225 F HN 0.186 nan 8.300 nan 0.000 0.474 226 C N -0.012 119.223 119.300 -0.109 0.000 2.446 226 C HA -0.107 4.352 4.460 -0.002 0.000 0.277 226 C C 2.634 177.409 174.990 -0.359 0.000 1.275 226 C CA 0.749 59.423 59.018 -0.573 0.000 1.727 226 C CB -1.487 25.812 27.740 -0.736 0.000 2.010 226 C HN 0.651 nan 8.230 nan 0.000 0.486 227 L N 2.101 123.239 121.223 -0.141 0.000 2.017 227 L HA -0.033 4.306 4.340 -0.002 0.000 0.208 227 L C 2.592 179.421 176.870 -0.068 0.000 1.073 227 L CA 2.385 57.191 54.840 -0.057 0.000 0.745 227 L CB -0.986 41.092 42.059 0.031 0.000 0.894 227 L HN 0.261 nan 8.230 nan 0.000 0.432 228 A N -0.729 122.057 122.820 -0.058 0.000 1.877 228 A HA -0.287 4.032 4.320 -0.002 0.000 0.216 228 A C 2.091 179.576 177.584 -0.165 0.000 1.186 228 A CA 1.941 53.935 52.037 -0.072 0.000 0.620 228 A CB -1.115 17.899 19.000 0.022 0.000 0.822 228 A HN 0.595 nan 8.150 nan 0.000 0.443 229 D N -1.139 119.087 120.400 -0.290 0.000 2.092 229 D HA -0.126 4.513 4.640 -0.002 0.000 0.193 229 D C 1.984 178.198 176.300 -0.143 0.000 0.994 229 D CA 2.136 55.950 54.000 -0.309 0.000 0.828 229 D CB -0.305 40.256 40.800 -0.398 0.000 0.963 229 D HN 0.327 nan 8.370 nan 0.000 0.450 230 T N -0.827 113.693 114.554 -0.056 0.000 2.684 230 T HA -0.182 4.167 4.350 -0.002 0.000 0.267 230 T C 2.223 176.906 174.700 -0.028 0.000 1.036 230 T CA 1.393 63.496 62.100 0.005 0.000 1.148 230 T CB -0.712 68.190 68.868 0.057 0.000 0.863 230 T HN 0.304 nan 8.240 nan 0.000 0.436 231 C N 0.960 120.235 119.300 -0.043 0.000 2.413 231 C HA -0.021 4.438 4.460 -0.002 0.000 0.276 231 C C 2.706 177.671 174.990 -0.042 0.000 1.248 231 C CA 0.524 59.517 59.018 -0.043 0.000 1.742 231 C CB -1.444 26.259 27.740 -0.061 0.000 2.017 231 C HN 0.521 nan 8.230 nan 0.000 0.481 232 L N -0.263 120.926 121.223 -0.057 0.000 2.046 232 L HA -0.153 4.186 4.340 -0.002 0.000 0.208 232 L C 2.546 179.395 176.870 -0.035 0.000 1.077 232 L CA 0.994 55.812 54.840 -0.038 0.000 0.747 232 L CB -0.691 41.335 42.059 -0.055 0.000 0.896 232 L HN 0.285 nan 8.230 nan 0.000 0.432 233 L N -0.253 120.934 121.223 -0.060 0.000 2.046 233 L HA -0.207 4.132 4.340 -0.002 0.000 0.208 233 L C 2.345 179.197 176.870 -0.029 0.000 1.077 233 L CA 1.693 56.502 54.840 -0.052 0.000 0.747 233 L CB -0.406 41.614 42.059 -0.066 0.000 0.896 233 L HN 0.115 nan 8.230 nan 0.000 0.432 234 L N -1.636 119.573 121.223 -0.023 0.000 2.083 234 L HA -0.246 4.093 4.340 -0.002 0.000 0.209 234 L C 2.438 179.302 176.870 -0.009 0.000 1.083 234 L CA 1.432 56.265 54.840 -0.012 0.000 0.752 234 L CB -0.417 41.639 42.059 -0.007 0.000 0.899 234 L HN 0.324 nan 8.230 nan 0.000 0.433 235 M N -1.020 118.575 119.600 -0.009 0.000 2.476 235 M HA -0.160 4.319 4.480 -0.002 0.000 0.262 235 M C 1.194 177.495 176.300 0.001 0.000 1.079 235 M CA 1.111 56.409 55.300 -0.003 0.000 1.104 235 M CB -0.273 32.326 32.600 -0.001 0.000 1.409 235 M HN 0.077 nan 8.290 nan 0.000 0.467 236 D N 0.181 120.580 120.400 -0.001 0.000 2.348 236 D HA -0.013 4.626 4.640 -0.002 0.000 0.211 236 D C 1.810 178.107 176.300 -0.004 0.000 0.998 236 D CA 0.845 54.847 54.000 0.002 0.000 0.873 236 D CB 0.354 41.156 40.800 0.004 0.000 0.925 236 D HN 0.221 nan 8.370 nan 0.000 0.524 237 K N -0.604 119.791 120.400 -0.007 0.000 2.273 237 K HA 0.183 4.502 4.320 -0.002 0.000 0.206 237 K C 0.556 177.153 176.600 -0.006 0.000 1.072 237 K CA -0.156 56.125 56.287 -0.009 0.000 0.953 237 K CB 0.659 33.151 32.500 -0.013 0.000 1.043 237 K HN -0.109 nan 8.250 nan 0.000 0.477 238 R N 1.127 121.625 120.500 -0.004 0.000 2.827 238 R HA 0.018 4.357 4.340 -0.002 0.000 0.269 238 R C 1.074 177.373 176.300 -0.001 0.000 1.048 238 R CA 0.274 56.373 56.100 -0.001 0.000 1.173 238 R CB 0.365 30.666 30.300 0.001 0.000 1.070 238 R HN 0.073 nan 8.270 nan 0.000 0.498 239 K N 0.363 120.763 120.400 0.000 0.000 2.217 239 K HA -0.090 4.229 4.320 -0.002 0.000 0.202 239 K C 0.137 176.738 176.600 0.001 0.000 1.051 239 K CA 0.884 57.170 56.287 -0.000 0.000 0.952 239 K CB 0.154 32.655 32.500 0.000 0.000 0.736 239 K HN 0.401 nan 8.250 nan 0.000 0.453 240 D N 0.439 120.840 120.400 0.003 0.000 2.434 240 D HA 0.101 4.740 4.640 -0.002 0.000 0.275 240 D C -1.900 174.403 176.300 0.004 0.000 1.172 240 D CA -2.482 51.521 54.000 0.004 0.000 0.916 240 D CB 1.164 41.968 40.800 0.006 0.000 1.041 240 D HN -0.127 nan 8.370 nan 0.000 0.501 241 P HA -0.167 nan 4.420 nan 0.000 0.224 241 P C 0.921 178.223 177.300 0.004 0.000 1.142 241 P CA 0.716 63.818 63.100 0.003 0.000 0.778 241 P CB 0.101 31.803 31.700 0.003 0.000 0.764 242 S N -0.837 114.868 115.700 0.007 0.000 2.607 242 S HA -0.005 4.464 4.470 -0.002 0.000 0.224 242 S C 1.809 176.416 174.600 0.013 0.000 0.969 242 S CA 0.616 58.824 58.200 0.012 0.000 0.927 242 S CB -1.036 62.174 63.200 0.016 0.000 0.772 242 S HN 0.298 nan 8.310 nan 0.000 0.533 243 S N 0.467 116.173 115.700 0.010 0.000 2.528 243 S HA 0.195 4.664 4.470 -0.002 0.000 0.219 243 S C 0.501 175.107 174.600 0.010 0.000 0.985 243 S CA -0.265 57.942 58.200 0.012 0.000 0.914 243 S CB -0.509 62.697 63.200 0.011 0.000 0.776 243 S HN 0.280 nan 8.310 nan 0.000 0.526 244 V N 3.632 123.548 119.914 0.004 0.000 2.400 244 V HA 0.172 4.291 4.120 -0.002 0.000 0.263 244 V C -0.064 176.025 176.094 -0.008 0.000 1.026 244 V CA -0.050 62.248 62.300 -0.003 0.000 1.077 244 V CB -0.239 31.576 31.823 -0.014 0.000 1.054 244 V HN 0.383 nan 8.190 nan 0.000 0.477 245 D N 4.059 124.462 120.400 0.005 0.000 2.396 245 D HA 0.192 4.831 4.640 -0.002 0.000 0.225 245 D C 0.965 177.265 176.300 -0.000 0.000 1.121 245 D CA -0.278 53.728 54.000 0.010 0.000 0.853 245 D CB 0.929 41.750 40.800 0.035 0.000 1.043 245 D HN 0.471 nan 8.370 nan 0.000 0.500 246 I N 3.784 124.319 120.570 -0.058 0.000 2.264 246 I HA -0.285 3.884 4.170 -0.002 0.000 0.248 246 I C 1.620 177.756 176.117 0.031 0.000 1.111 246 I CA 1.301 62.553 61.300 -0.079 0.000 1.382 246 I CB 0.200 38.017 38.000 -0.305 0.000 1.060 246 I HN 0.364 nan 8.210 nan 0.000 0.418 247 K N 0.469 120.924 120.400 0.091 0.000 2.097 247 K HA -0.243 4.076 4.320 -0.002 0.000 0.206 247 K C 2.207 178.874 176.600 0.111 0.000 1.049 247 K CA 1.481 57.861 56.287 0.155 0.000 0.933 247 K CB -0.207 32.400 32.500 0.179 0.000 0.717 247 K HN 0.325 nan 8.250 nan 0.000 0.442 248 K N 1.073 121.523 120.400 0.082 0.000 2.057 248 K HA -0.100 4.219 4.320 -0.002 0.000 0.206 248 K C 1.995 178.643 176.600 0.081 0.000 1.050 248 K CA 1.034 57.365 56.287 0.073 0.000 0.935 248 K CB 0.111 32.645 32.500 0.057 0.000 0.715 248 K HN -0.069 nan 8.250 nan 0.000 0.439 249 V N 1.919 121.876 119.914 0.071 0.000 2.343 249 V HA -0.256 3.863 4.120 -0.002 0.000 0.247 249 V C 2.334 178.491 176.094 0.105 0.000 1.051 249 V CA 1.476 63.823 62.300 0.077 0.000 1.036 249 V CB -0.533 31.318 31.823 0.046 0.000 0.654 249 V HN 0.346 nan 8.190 nan 0.000 0.451 250 L N -0.085 121.202 121.223 0.107 0.000 2.012 250 L HA -0.161 4.178 4.340 -0.002 0.000 0.210 250 L C 2.226 179.185 176.870 0.148 0.000 1.073 250 L CA 1.895 56.815 54.840 0.133 0.000 0.748 250 L CB -0.673 41.480 42.059 0.157 0.000 0.891 250 L HN 0.206 nan 8.230 nan 0.000 0.431 251 L N -0.571 120.731 121.223 0.131 0.000 2.127 251 L HA -0.212 4.127 4.340 -0.002 0.000 0.211 251 L C 2.573 179.530 176.870 0.145 0.000 1.089 251 L CA 1.425 56.337 54.840 0.120 0.000 0.757 251 L CB -0.532 41.579 42.059 0.087 0.000 0.899 251 L HN 0.381 nan 8.230 nan 0.000 0.434 252 E N 0.431 120.727 120.200 0.160 0.000 2.072 252 E HA -0.207 4.142 4.350 -0.002 0.000 0.191 252 E C 2.206 179.016 176.600 0.350 0.000 0.985 252 E CA 1.484 58.013 56.400 0.215 0.000 0.801 252 E CB -0.107 29.712 29.700 0.198 0.000 0.750 252 E HN 0.348 nan 8.360 nan 0.000 0.452 253 M N -0.274 119.514 119.600 0.314 0.000 2.229 253 M HA -0.030 4.449 4.480 -0.002 0.000 0.264 253 M C 2.049 178.597 176.300 0.414 0.000 1.063 253 M CA 1.125 56.659 55.300 0.389 0.000 1.114 253 M CB -0.164 32.561 32.600 0.209 0.000 1.387 253 M HN -0.013 nan 8.290 nan 0.000 0.420 254 R N 0.677 121.353 120.500 0.295 0.000 2.357 254 R HA -0.062 4.277 4.340 -0.002 0.000 0.202 254 R C 1.482 178.007 176.300 0.374 0.000 1.047 254 R CA 0.680 56.958 56.100 0.296 0.000 1.034 254 R CB -0.169 30.259 30.300 0.212 0.000 0.875 254 R HN 0.461 nan 8.270 nan 0.000 0.473 255 K N -0.714 119.850 120.400 0.273 0.000 2.418 255 K HA 0.006 4.325 4.320 -0.002 0.000 0.195 255 K C 0.885 177.530 176.600 0.075 0.000 1.035 255 K CA 0.780 57.147 56.287 0.133 0.000 1.003 255 K CB 0.268 32.625 32.500 -0.238 0.000 0.793 255 K HN 0.104 nan 8.250 nan 0.000 0.494 256 F N 0.079 120.301 119.950 0.453 0.000 2.694 256 F HA 0.247 4.774 4.527 -0.002 0.000 0.292 256 F C 0.749 176.681 175.800 0.220 0.000 1.121 256 F CA -0.243 57.952 58.000 0.326 0.000 1.352 256 F CB 0.644 39.750 39.000 0.177 0.000 1.107 256 F HN -0.235 nan 8.300 nan 0.000 0.597 257 R N 0.850 121.538 120.500 0.312 0.000 2.594 257 R HA 0.410 4.749 4.340 -0.002 0.000 0.265 257 R C -0.900 175.344 176.300 -0.093 0.000 1.070 257 R CA -0.732 55.290 56.100 -0.130 0.000 0.909 257 R CB 1.692 31.976 30.300 -0.027 0.000 1.243 257 R HN 0.096 nan 8.270 nan 0.000 0.455 258 M N 1.329 120.698 119.600 -0.384 0.000 2.226 258 M HA 0.398 4.877 4.480 -0.002 0.000 0.324 258 M C 1.009 177.322 176.300 0.022 0.000 1.112 258 M CA 1.041 56.305 55.300 -0.059 0.000 1.176 258 M CB 0.724 33.270 32.600 -0.091 0.000 1.430 258 M HN 0.774 nan 8.290 nan 0.000 0.462 259 G N 1.762 110.616 108.800 0.090 0.000 2.244 259 G HA2 -0.235 3.724 3.960 -0.002 0.000 0.274 259 G HA3 -0.235 3.724 3.960 -0.002 0.000 0.274 259 G C 0.017 174.986 174.900 0.116 0.000 1.002 259 G CA 0.347 45.509 45.100 0.103 0.000 0.740 259 G HN 0.782 nan 8.290 nan 0.000 0.516 260 L N 0.428 121.720 121.223 0.116 0.000 2.601 260 L HA 0.172 4.511 4.340 -0.002 0.000 0.277 260 L C 1.062 178.029 176.870 0.162 0.000 1.219 260 L CA -0.044 54.864 54.840 0.113 0.000 0.915 260 L CB 0.045 42.174 42.059 0.117 0.000 1.160 260 L HN 0.284 nan 8.230 nan 0.000 0.494 261 I N 3.102 123.753 120.570 0.134 0.000 7.571 261 I HA -0.207 3.962 4.170 -0.002 0.000 0.126 261 I C 0.814 177.047 176.117 0.193 0.000 1.842 261 I CA 0.328 61.722 61.300 0.157 0.000 2.038 261 I CB -0.771 37.374 38.000 0.242 0.000 3.675 261 I HN 0.876 nan 8.210 nan 0.000 0.169 262 Q N 2.347 122.183 119.800 0.060 0.000 2.408 262 Q HA 0.124 4.463 4.340 -0.002 0.000 0.205 262 Q C 1.063 176.977 176.000 -0.143 0.000 0.919 262 Q CA 1.245 57.085 55.803 0.061 0.000 0.932 262 Q CB 1.004 29.748 28.738 0.011 0.000 1.058 262 Q HN 0.897 nan 8.270 nan 0.000 0.517 263 T N -5.582 108.701 114.554 -0.452 0.000 2.864 263 T HA 0.635 4.984 4.350 -0.002 0.000 0.299 263 T C 0.687 174.868 174.700 -0.864 0.000 1.166 263 T CA -0.234 61.472 62.100 -0.656 0.000 1.007 263 T CB 1.481 70.196 68.868 -0.254 0.000 1.219 263 T HN -0.118 nan 8.240 nan 0.000 0.506 264 A N 0.551 122.999 122.820 -0.620 0.000 1.969 264 A HA 0.016 4.335 4.320 -0.002 0.000 0.218 264 A C 1.764 179.197 177.584 -0.251 0.000 1.169 264 A CA 1.732 53.609 52.037 -0.266 0.000 0.635 264 A CB -1.062 17.950 19.000 0.020 0.000 0.810 264 A HN 0.863 nan 8.150 nan 0.000 0.445 265 D N -0.379 119.880 120.400 -0.235 0.000 2.097 265 D HA -0.146 4.493 4.640 -0.002 0.000 0.195 265 D C 2.148 178.355 176.300 -0.156 0.000 0.989 265 D CA 1.435 55.303 54.000 -0.220 0.000 0.827 265 D CB -0.412 40.302 40.800 -0.144 0.000 0.966 265 D HN 0.581 nan 8.370 nan 0.000 0.456 266 Q N -0.409 119.327 119.800 -0.106 0.000 2.124 266 Q HA -0.135 4.204 4.340 -0.002 0.000 0.202 266 Q C 2.120 178.176 176.000 0.093 0.000 0.977 266 Q CA 0.637 56.457 55.803 0.028 0.000 0.850 266 Q CB -0.101 28.642 28.738 0.009 0.000 0.901 266 Q HN 0.182 nan 8.270 nan 0.000 0.429 267 L N 0.753 121.984 121.223 0.014 0.000 2.027 267 L HA -0.181 4.158 4.340 -0.002 0.000 0.206 267 L C 2.347 179.281 176.870 0.108 0.000 1.074 267 L CA 1.801 56.749 54.840 0.179 0.000 0.745 267 L CB -0.438 41.793 42.059 0.287 0.000 0.898 267 L HN 0.045 nan 8.230 nan 0.000 0.433 268 R N -1.471 118.777 120.500 -0.421 0.000 2.091 268 R HA -0.261 4.078 4.340 -0.002 0.000 0.238 268 R C 2.374 178.594 176.300 -0.134 0.000 1.136 268 R CA 2.053 57.577 56.100 -0.960 0.000 0.959 268 R CB -0.650 28.727 30.300 -1.538 0.000 0.856 268 R HN 0.414 nan 8.270 nan 0.000 0.437 269 F N 1.185 121.027 119.950 -0.179 0.000 2.161 269 F HA -0.172 4.354 4.527 -0.002 0.000 0.300 269 F C 2.162 177.970 175.800 0.013 0.000 1.089 269 F CA 1.848 59.792 58.000 -0.093 0.000 1.282 269 F CB -0.263 38.648 39.000 -0.148 0.000 1.010 269 F HN -0.012 nan 8.300 nan 0.000 0.485 270 S N -0.640 115.123 115.700 0.104 0.000 2.382 270 S HA -0.210 4.259 4.470 -0.002 0.000 0.228 270 S C 1.751 176.377 174.600 0.043 0.000 1.027 270 S CA 1.334 59.579 58.200 0.074 0.000 0.991 270 S CB -0.682 62.641 63.200 0.205 0.000 0.823 270 S HN 0.451 nan 8.310 nan 0.000 0.469 271 Y N 1.428 121.738 120.300 0.015 0.000 2.114 271 Y HA -0.071 4.479 4.550 -0.001 0.000 0.284 271 Y C 2.131 177.910 175.900 -0.200 0.000 1.143 271 Y CA 0.672 58.803 58.100 0.052 0.000 1.135 271 Y CB -0.797 37.908 38.460 0.409 0.000 0.980 271 Y HN 0.114 nan 8.280 nan 0.000 0.499 272 L N -0.345 120.785 121.223 -0.156 0.000 1.990 272 L HA -0.286 4.053 4.340 -0.002 0.000 0.213 272 L C 2.634 179.316 176.870 -0.314 0.000 1.072 272 L CA 2.072 56.699 54.840 -0.354 0.000 0.755 272 L CB -1.425 40.429 42.059 -0.342 0.000 0.889 272 L HN 0.210 nan 8.230 nan 0.000 0.432 273 A N -0.804 121.765 122.820 -0.417 0.000 1.873 273 A HA -0.213 4.106 4.320 -0.002 0.000 0.218 273 A C 2.359 179.872 177.584 -0.118 0.000 1.193 273 A CA 2.442 54.311 52.037 -0.279 0.000 0.629 273 A CB -1.146 17.701 19.000 -0.256 0.000 0.826 273 A HN 0.231 nan 8.150 nan 0.000 0.447 274 V N 0.009 119.855 119.914 -0.113 0.000 2.307 274 V HA -0.252 3.867 4.120 -0.002 0.000 0.245 274 V C 2.438 178.491 176.094 -0.069 0.000 1.045 274 V CA 1.974 64.227 62.300 -0.078 0.000 1.024 274 V CB -0.746 31.011 31.823 -0.109 0.000 0.651 274 V HN 0.565 nan 8.190 nan 0.000 0.449 275 I N -0.008 120.498 120.570 -0.106 0.000 2.163 275 I HA -0.248 3.921 4.170 -0.002 0.000 0.243 275 I C 2.638 178.713 176.117 -0.069 0.000 1.085 275 I CA 1.771 63.013 61.300 -0.096 0.000 1.347 275 I CB -0.295 37.603 38.000 -0.170 0.000 1.044 275 I HN 0.315 nan 8.210 nan 0.000 0.408 276 E N 1.044 121.190 120.200 -0.090 0.000 2.150 276 E HA -0.119 4.230 4.350 -0.002 0.000 0.193 276 E C 2.122 178.727 176.600 0.008 0.000 0.985 276 E CA 1.316 57.687 56.400 -0.050 0.000 0.814 276 E CB -0.382 29.271 29.700 -0.077 0.000 0.752 276 E HN 0.418 nan 8.360 nan 0.000 0.466 277 G N -0.079 108.732 108.800 0.019 0.000 2.421 277 G HA2 -0.159 3.800 3.960 -0.002 0.000 0.217 277 G HA3 -0.159 3.800 3.960 -0.002 0.000 0.217 277 G C 1.619 176.601 174.900 0.136 0.000 1.143 277 G CA 0.711 45.872 45.100 0.102 0.000 0.784 277 G HN 0.391 nan 8.290 nan 0.000 0.541 278 A N 0.872 123.734 122.820 0.070 0.000 1.968 278 A HA 0.084 4.403 4.320 -0.002 0.000 0.217 278 A C 2.259 179.880 177.584 0.062 0.000 1.169 278 A CA 1.622 53.696 52.037 0.062 0.000 0.638 278 A CB -0.243 18.769 19.000 0.020 0.000 0.812 278 A HN 0.354 nan 8.150 nan 0.000 0.446 279 K N -1.773 118.661 120.400 0.056 0.000 2.148 279 K HA -0.082 4.237 4.320 -0.002 0.000 0.204 279 K C 1.662 178.299 176.600 0.060 0.000 1.050 279 K CA 1.486 57.799 56.287 0.044 0.000 0.942 279 K CB -0.213 32.308 32.500 0.035 0.000 0.724 279 K HN 0.548 nan 8.250 nan 0.000 0.446 280 F N 1.069 120.986 119.950 -0.056 0.000 2.220 280 F HA 0.083 4.609 4.527 -0.002 0.000 0.290 280 F C 1.932 177.685 175.800 -0.078 0.000 1.080 280 F CA 0.424 58.367 58.000 -0.094 0.000 1.318 280 F CB -0.044 38.854 39.000 -0.170 0.000 1.063 280 F HN -0.185 nan 8.300 nan 0.000 0.498 281 I N -0.057 120.678 120.570 0.276 0.000 2.614 281 I HA -0.259 3.910 4.170 -0.002 0.000 0.258 281 I C 1.933 178.093 176.117 0.072 0.000 1.189 281 I CA 0.848 62.287 61.300 0.232 0.000 1.462 281 I CB -0.041 38.158 38.000 0.332 0.000 1.092 281 I HN 0.255 nan 8.210 nan 0.000 0.442 282 M N 0.809 120.424 119.600 0.025 0.000 2.296 282 M HA 0.052 4.531 4.480 -0.002 0.000 0.265 282 M C 1.162 177.432 176.300 -0.051 0.000 1.064 282 M CA 1.324 56.620 55.300 -0.008 0.000 1.109 282 M CB -0.306 32.288 32.600 -0.010 0.000 1.396 282 M HN 0.319 nan 8.290 nan 0.000 0.430 283 G N -0.588 108.141 108.800 -0.118 0.000 2.462 283 G HA2 0.295 4.254 3.960 -0.002 0.000 0.124 283 G HA3 0.295 4.254 3.960 -0.002 0.000 0.124 283 G C -0.475 174.321 174.900 -0.173 0.000 1.062 283 G CA 0.235 45.243 45.100 -0.153 0.000 0.764 283 G HN 0.839 nan 8.290 nan 0.000 0.485 284 D N 0.000 120.258 120.400 -0.236 0.000 6.856 284 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 284 D CA 0.000 nan 54.000 nan 0.000 0.868 284 D CB 0.000 nan 40.800 nan 0.000 0.688 284 D HN 0.000 nan 8.370 nan 0.000 0.683