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 2pju_1_B DATA FIRST_RESID 11 DATA SEQUENCE KPVIWTVSVT RLFELFRDIS LEFDHLANIT PIQLGFEKAV TYIRKKLANE DATA SEQUENCE RCDAIIAAGS NGAYLKSRLS VPVILIKPSG YDVLQFLAKA GKLTSSIGVV DATA SEQUENCE TYQETIPALV AFQKTXXXRL DQRSYITEED ARGQINELKA NGTEAVVGAG DATA SEQUENCE LITDLAEEAG MTGIFIYSAA TVRQAFSDAL DMTRMSL 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 11 K HA 0.000 nan 4.320 nan 0.000 0.191 11 K C 0.000 176.583 176.600 -0.028 0.000 0.988 11 K CA 0.000 56.276 56.287 -0.018 0.000 0.838 11 K CB 0.000 32.498 32.500 -0.003 0.000 1.064 12 P HA 0.010 nan 4.420 nan 0.000 0.266 12 P C -0.877 176.390 177.300 -0.056 0.000 1.195 12 P CA -0.481 62.579 63.100 -0.068 0.000 0.768 12 P CB 0.651 32.297 31.700 -0.090 0.000 0.838 13 V N 4.914 124.778 119.914 -0.084 0.000 2.328 13 V HA 0.290 4.410 4.120 -0.000 0.000 0.278 13 V C 0.137 176.137 176.094 -0.157 0.000 1.021 13 V CA -0.351 61.907 62.300 -0.070 0.000 0.838 13 V CB 0.724 32.506 31.823 -0.069 0.000 0.999 13 V HN 0.365 nan 8.190 nan 0.000 0.447 14 I N 4.213 124.746 120.570 -0.061 0.000 2.433 14 I HA 0.469 4.639 4.170 -0.000 0.000 0.292 14 I C -0.893 175.321 176.117 0.161 0.000 1.001 14 I CA -0.827 60.418 61.300 -0.091 0.000 1.119 14 I CB 1.971 39.889 38.000 -0.137 0.000 1.289 14 I HN 0.560 nan 8.210 nan 0.000 0.438 15 W N 4.670 125.930 121.300 -0.067 0.000 2.429 15 W HA 0.470 5.130 4.660 0.000 0.000 0.314 15 W C 0.371 176.868 176.519 -0.037 0.000 1.062 15 W CA -1.058 56.277 57.345 -0.017 0.000 1.211 15 W CB 1.167 30.640 29.460 0.022 0.000 1.305 15 W HN 0.425 nan 8.180 nan 0.000 0.476 16 T N -0.284 114.403 114.554 0.222 0.000 2.837 16 T HA 0.698 5.048 4.350 -0.000 0.000 0.285 16 T C -0.736 174.141 174.700 0.294 0.000 0.984 16 T CA -0.683 61.520 62.100 0.171 0.000 1.049 16 T CB 1.808 70.773 68.868 0.162 0.000 0.947 16 T HN 0.096 nan 8.240 nan 0.000 0.472 17 V N 3.484 123.589 119.914 0.318 0.000 2.443 17 V HA 0.778 4.898 4.120 -0.000 0.000 0.293 17 V C -0.157 176.078 176.094 0.235 0.000 1.021 17 V CA -0.544 61.907 62.300 0.252 0.000 0.848 17 V CB 0.886 32.808 31.823 0.165 0.000 0.998 17 V HN 1.355 nan 8.190 nan 0.000 0.424 18 S N 3.598 119.422 115.700 0.205 0.000 2.615 18 S HA 0.864 5.333 4.470 -0.000 0.000 0.268 18 S C -0.964 173.712 174.600 0.126 0.000 1.146 18 S CA -0.446 57.795 58.200 0.069 0.000 0.818 18 S CB 1.897 64.974 63.200 -0.204 0.000 1.111 18 S HN 1.522 nan 8.310 nan 0.000 0.465 19 V N -1.505 118.424 119.914 0.025 0.000 3.074 19 V HA 0.904 5.024 4.120 -0.000 0.000 0.314 19 V C 1.136 177.223 176.094 -0.011 0.000 1.117 19 V CA 0.232 62.514 62.300 -0.031 0.000 1.014 19 V CB 0.329 32.117 31.823 -0.058 0.000 1.057 19 V HN 2.544 nan 8.190 nan 0.000 0.438 20 T N 0.209 114.721 114.554 -0.070 0.000 13.588 20 T HA -0.456 3.894 4.350 -0.000 0.000 0.411 20 T C 1.356 176.014 174.700 -0.071 0.000 1.448 20 T CA 2.421 64.478 62.100 -0.071 0.000 2.302 20 T CB -1.686 67.128 68.868 -0.090 0.000 2.729 20 T HN 1.000 nan 8.240 nan 0.000 0.423 21 R N 0.819 121.189 120.500 -0.217 0.000 2.083 21 R HA 0.063 4.403 4.340 -0.000 0.000 0.237 21 R C 2.774 178.850 176.300 -0.373 0.000 1.137 21 R CA 1.879 57.713 56.100 -0.443 0.000 0.951 21 R CB -0.668 29.028 30.300 -1.008 0.000 0.851 21 R HN 0.531 nan 8.270 nan 0.000 0.434 22 L N 0.218 121.289 121.223 -0.252 0.000 2.056 22 L HA -0.130 4.210 4.340 -0.000 0.000 0.207 22 L C 1.966 178.590 176.870 -0.409 0.000 1.078 22 L CA 1.485 56.191 54.840 -0.224 0.000 0.749 22 L CB -0.625 41.286 42.059 -0.247 0.000 0.901 22 L HN 0.061 nan 8.230 nan 0.000 0.433 23 F N 0.761 120.503 119.950 -0.346 0.000 2.091 23 F HA -0.305 4.222 4.527 -0.000 0.000 0.299 23 F C 2.290 178.047 175.800 -0.071 0.000 1.103 23 F CA 2.242 60.129 58.000 -0.187 0.000 1.228 23 F CB -0.155 38.779 39.000 -0.111 0.000 0.984 23 F HN 0.243 nan 8.300 nan 0.000 0.477 24 E N -0.193 120.036 120.200 0.047 0.000 2.077 24 E HA -0.236 4.114 4.350 -0.000 0.000 0.193 24 E C 2.054 178.622 176.600 -0.052 0.000 0.989 24 E CA 1.296 57.702 56.400 0.011 0.000 0.800 24 E CB -0.396 29.316 29.700 0.019 0.000 0.746 24 E HN 0.317 nan 8.360 nan 0.000 0.452 25 L N 0.209 121.406 121.223 -0.042 0.000 2.027 25 L HA -0.138 4.202 4.340 -0.000 0.000 0.206 25 L C 1.941 178.848 176.870 0.062 0.000 1.074 25 L CA 1.630 56.487 54.840 0.028 0.000 0.745 25 L CB -0.611 41.507 42.059 0.098 0.000 0.898 25 L HN 0.076 nan 8.230 nan 0.000 0.433 26 F N 0.174 120.016 119.950 -0.180 0.000 2.161 26 F HA -0.200 4.327 4.527 -0.000 0.000 0.300 26 F C 2.818 178.440 175.800 -0.296 0.000 1.089 26 F CA 1.465 59.327 58.000 -0.231 0.000 1.282 26 F CB -1.008 37.937 39.000 -0.092 0.000 1.010 26 F HN 0.196 nan 8.300 nan 0.000 0.485 27 R N 0.470 120.872 120.500 -0.162 0.000 2.073 27 R HA -0.156 4.184 4.340 -0.000 0.000 0.234 27 R C 1.896 178.140 176.300 -0.094 0.000 1.134 27 R CA 1.893 57.877 56.100 -0.194 0.000 0.952 27 R CB -0.311 29.833 30.300 -0.259 0.000 0.850 27 R HN 0.119 nan 8.270 nan 0.000 0.433 28 D N 0.578 120.933 120.400 -0.075 0.000 2.104 28 D HA -0.173 4.467 4.640 -0.000 0.000 0.194 28 D C 1.907 178.163 176.300 -0.074 0.000 0.994 28 D CA 1.133 55.103 54.000 -0.049 0.000 0.830 28 D CB -0.119 40.667 40.800 -0.023 0.000 0.959 28 D HN 0.244 nan 8.370 nan 0.000 0.452 29 I N 0.926 121.404 120.570 -0.153 0.000 2.353 29 I HA -0.128 4.042 4.170 -0.000 0.000 0.248 29 I C 2.267 178.292 176.117 -0.152 0.000 1.119 29 I CA 0.712 61.871 61.300 -0.235 0.000 1.417 29 I CB -1.068 36.603 38.000 -0.549 0.000 1.078 29 I HN -0.125 nan 8.210 nan 0.000 0.421 30 S N 1.371 116.966 115.700 -0.174 0.000 2.400 30 S HA -0.125 4.345 4.470 -0.000 0.000 0.232 30 S C 2.082 176.759 174.600 0.129 0.000 1.025 30 S CA 1.048 59.306 58.200 0.096 0.000 0.993 30 S CB -0.419 62.853 63.200 0.120 0.000 0.808 30 S HN 0.413 nan 8.310 nan 0.000 0.478 31 L N 1.134 122.383 121.223 0.044 0.000 2.261 31 L HA -0.139 4.201 4.340 -0.000 0.000 0.216 31 L C 2.196 179.076 176.870 0.016 0.000 1.114 31 L CA 1.188 56.047 54.840 0.032 0.000 0.777 31 L CB -0.613 41.445 42.059 -0.002 0.000 0.910 31 L HN 0.409 nan 8.230 nan 0.000 0.440 32 E N -0.904 119.283 120.200 -0.022 0.000 2.385 32 E HA -0.032 4.318 4.350 -0.000 0.000 0.194 32 E C 1.081 177.507 176.600 -0.290 0.000 1.013 32 E CA 0.539 56.819 56.400 -0.200 0.000 0.866 32 E CB 0.238 29.727 29.700 -0.352 0.000 0.832 32 E HN 0.426 nan 8.360 nan 0.000 0.500 33 F N 0.934 120.969 119.950 0.143 0.000 2.661 33 F HA 0.069 4.596 4.527 -0.000 0.000 0.306 33 F C 1.237 177.095 175.800 0.097 0.000 1.094 33 F CA -0.197 57.868 58.000 0.108 0.000 1.254 33 F CB 0.530 39.602 39.000 0.120 0.000 1.040 33 F HN -0.068 nan 8.300 nan 0.000 0.562 34 D N -0.815 119.770 120.400 0.308 0.000 2.310 34 D HA -0.204 4.436 4.640 -0.000 0.000 0.212 34 D C 1.395 177.824 176.300 0.215 0.000 0.965 34 D CA 1.362 55.495 54.000 0.221 0.000 0.879 34 D CB -1.074 39.820 40.800 0.157 0.000 0.921 34 D HN 0.579 nan 8.370 nan 0.000 0.510 35 H N -1.473 117.632 119.070 0.058 0.000 2.563 35 H HA 0.347 4.903 4.556 -0.000 0.000 0.264 35 H C 1.711 177.075 175.328 0.059 0.000 0.957 35 H CA -0.022 56.052 56.048 0.043 0.000 1.173 35 H CB -0.011 29.761 29.762 0.016 0.000 1.420 35 H HN 0.114 nan 8.280 nan 0.000 0.551 36 L N -0.098 120.964 121.223 -0.268 0.000 2.575 36 L HA 0.508 4.848 4.340 -0.000 0.000 0.228 36 L C 0.706 177.549 176.870 -0.045 0.000 1.075 36 L CA 0.086 54.806 54.840 -0.200 0.000 0.867 36 L CB 0.594 42.512 42.059 -0.236 0.000 1.097 36 L HN 0.373 nan 8.230 nan 0.000 0.485 37 A N -0.609 122.218 122.820 0.012 0.000 2.556 37 A HA 0.591 4.911 4.320 -0.000 0.000 0.294 37 A C -1.176 176.442 177.584 0.056 0.000 1.091 37 A CA -0.633 51.416 52.037 0.021 0.000 0.704 37 A CB 1.029 20.030 19.000 0.003 0.000 1.300 37 A HN 0.012 nan 8.150 nan 0.000 0.406 38 N N 1.258 119.990 118.700 0.054 0.000 2.469 38 N HA 0.374 5.114 4.740 -0.000 0.000 0.239 38 N C -1.086 174.494 175.510 0.118 0.000 1.053 38 N CA 0.279 53.380 53.050 0.086 0.000 0.937 38 N CB 0.636 39.173 38.487 0.084 0.000 1.163 38 N HN 0.537 nan 8.380 nan 0.000 0.509 39 I N 1.246 121.893 120.570 0.129 0.000 2.359 39 I HA 0.195 4.365 4.170 -0.000 0.000 0.294 39 I C 0.242 176.457 176.117 0.164 0.000 0.987 39 I CA -0.178 61.214 61.300 0.153 0.000 1.225 39 I CB 1.337 39.428 38.000 0.151 0.000 1.366 39 I HN 0.147 nan 8.210 nan 0.000 0.466 40 T N 7.380 122.061 114.554 0.213 0.000 2.815 40 T HA 0.383 4.733 4.350 -0.000 0.000 0.289 40 T C -2.596 172.168 174.700 0.107 0.000 1.000 40 T CA -1.327 60.839 62.100 0.109 0.000 0.958 40 T CB 1.470 70.312 68.868 -0.042 0.000 0.944 40 T HN 0.303 nan 8.240 nan 0.000 0.442 41 P HA 0.452 nan 4.420 nan 0.000 0.281 41 P C -0.889 176.527 177.300 0.194 0.000 1.252 41 P CA -0.444 62.764 63.100 0.180 0.000 0.778 41 P CB 0.832 32.633 31.700 0.169 0.000 0.895 42 I N 2.923 123.629 120.570 0.226 0.000 2.410 42 I HA 0.238 4.408 4.170 -0.000 0.000 0.286 42 I C 0.721 176.937 176.117 0.166 0.000 1.009 42 I CA -0.462 60.915 61.300 0.129 0.000 1.111 42 I CB 1.990 40.038 38.000 0.080 0.000 1.262 42 I HN 0.249 nan 8.210 nan 0.000 0.443 43 Q N 7.370 127.186 119.800 0.026 0.000 3.091 43 Q HA 0.525 4.865 4.340 -0.000 0.000 0.301 43 Q C -1.349 174.572 176.000 -0.132 0.000 1.337 43 Q CA -0.030 55.697 55.803 -0.126 0.000 1.083 43 Q CB 0.305 28.719 28.738 -0.540 0.000 1.477 43 Q HN 0.602 nan 8.270 nan 0.000 0.537 44 L N -0.299 120.890 121.223 -0.056 0.000 2.409 44 L HA 0.834 5.174 4.340 -0.000 0.000 0.255 44 L C -0.233 176.594 176.870 -0.071 0.000 1.027 44 L CA -1.201 53.602 54.840 -0.061 0.000 0.834 44 L CB 2.510 44.544 42.059 -0.042 0.000 1.426 44 L HN 0.360 nan 8.230 nan 0.000 0.411 45 G N -0.079 108.672 108.800 -0.083 0.000 2.667 45 G HA2 0.705 4.665 3.960 -0.000 0.000 0.298 45 G HA3 0.705 4.665 3.960 -0.000 0.000 0.298 45 G C -1.115 173.672 174.900 -0.187 0.000 1.377 45 G CA -0.346 44.596 45.100 -0.264 0.000 0.964 45 G HN 0.471 nan 8.290 nan 0.000 0.493 46 F N -1.130 118.665 119.950 -0.258 0.000 2.183 46 F HA -0.333 4.194 4.527 -0.000 0.000 0.318 46 F C 2.446 177.968 175.800 -0.464 0.000 0.276 46 F CA 1.379 58.940 58.000 -0.731 0.000 0.912 46 F CB -0.731 37.831 39.000 -0.731 0.000 4.135 46 F HN 0.632 nan 8.300 nan 0.000 0.137 47 E N 1.314 121.417 120.200 -0.162 0.000 2.070 47 E HA -0.221 4.129 4.350 -0.000 0.000 0.197 47 E C 1.727 178.401 176.600 0.124 0.000 1.004 47 E CA 2.190 58.668 56.400 0.130 0.000 0.805 47 E CB -0.649 29.134 29.700 0.139 0.000 0.744 47 E HN 0.653 nan 8.360 nan 0.000 0.451 48 K N 1.013 121.459 120.400 0.077 0.000 2.063 48 K HA -0.028 4.292 4.320 -0.000 0.000 0.208 48 K C 2.217 178.878 176.600 0.100 0.000 1.048 48 K CA 1.938 58.269 56.287 0.074 0.000 0.928 48 K CB -0.649 31.874 32.500 0.038 0.000 0.713 48 K HN 0.288 nan 8.250 nan 0.000 0.442 49 A N -0.124 122.742 122.820 0.077 0.000 1.873 49 A HA -0.117 4.203 4.320 -0.000 0.000 0.215 49 A C 2.313 179.998 177.584 0.167 0.000 1.186 49 A CA 1.725 53.825 52.037 0.104 0.000 0.616 49 A CB -0.733 18.284 19.000 0.027 0.000 0.823 49 A HN 0.091 nan 8.150 nan 0.000 0.442 50 V N -0.225 119.799 119.914 0.183 0.000 2.343 50 V HA -0.227 3.893 4.120 -0.000 0.000 0.247 50 V C 2.758 178.946 176.094 0.157 0.000 1.051 50 V CA 2.474 64.894 62.300 0.199 0.000 1.036 50 V CB -1.264 30.728 31.823 0.282 0.000 0.654 50 V HN 0.610 nan 8.190 nan 0.000 0.451 51 T N -0.878 113.769 114.554 0.156 0.000 2.652 51 T HA -0.275 4.075 4.350 -0.000 0.000 0.267 51 T C 1.763 176.534 174.700 0.119 0.000 1.039 51 T CA 2.412 64.587 62.100 0.125 0.000 1.153 51 T CB -0.398 68.543 68.868 0.122 0.000 0.863 51 T HN 0.569 nan 8.240 nan 0.000 0.428 52 Y N 1.363 121.688 120.300 0.041 0.000 2.163 52 Y HA -0.043 4.507 4.550 -0.000 0.000 0.288 52 Y C 2.107 178.026 175.900 0.031 0.000 1.136 52 Y CA 0.858 58.968 58.100 0.017 0.000 1.147 52 Y CB -0.490 37.962 38.460 -0.013 0.000 0.987 52 Y HN 0.167 nan 8.280 nan 0.000 0.509 53 I N -0.056 120.544 120.570 0.049 0.000 2.208 53 I HA -0.364 3.806 4.170 -0.000 0.000 0.245 53 I C 2.521 178.666 176.117 0.047 0.000 1.097 53 I CA 1.535 62.877 61.300 0.069 0.000 1.363 53 I CB -0.425 37.721 38.000 0.243 0.000 1.051 53 I HN 0.185 nan 8.210 nan 0.000 0.413 54 R N 0.754 121.275 120.500 0.035 0.000 2.091 54 R HA -0.196 4.144 4.340 -0.000 0.000 0.238 54 R C 2.315 178.597 176.300 -0.030 0.000 1.136 54 R CA 1.490 57.603 56.100 0.022 0.000 0.959 54 R CB -0.222 30.097 30.300 0.032 0.000 0.856 54 R HN 0.368 nan 8.270 nan 0.000 0.437 55 K N 0.442 120.775 120.400 -0.112 0.000 2.025 55 K HA -0.158 4.162 4.320 -0.000 0.000 0.207 55 K C 2.102 178.589 176.600 -0.188 0.000 1.049 55 K CA 1.229 57.425 56.287 -0.151 0.000 0.933 55 K CB -0.079 32.306 32.500 -0.191 0.000 0.714 55 K HN 0.030 nan 8.250 nan 0.000 0.438 56 K N 1.261 121.450 120.400 -0.353 0.000 2.063 56 K HA -0.121 4.199 4.320 -0.000 0.000 0.208 56 K C 2.018 178.679 176.600 0.101 0.000 1.048 56 K CA 1.115 57.253 56.287 -0.248 0.000 0.928 56 K CB -0.079 32.094 32.500 -0.545 0.000 0.713 56 K HN 0.056 nan 8.250 nan 0.000 0.442 57 L N 0.381 121.725 121.223 0.202 0.000 2.187 57 L HA -0.183 4.157 4.340 -0.000 0.000 0.213 57 L C 2.428 179.344 176.870 0.076 0.000 1.100 57 L CA 1.069 56.019 54.840 0.183 0.000 0.765 57 L CB -0.483 41.636 42.059 0.099 0.000 0.904 57 L HN 0.295 nan 8.230 nan 0.000 0.437 58 A N -0.142 122.700 122.820 0.037 0.000 2.121 58 A HA -0.171 4.149 4.320 -0.000 0.000 0.218 58 A C 1.761 179.358 177.584 0.022 0.000 1.154 58 A CA 1.970 54.017 52.037 0.016 0.000 0.679 58 A CB -0.434 18.565 19.000 -0.001 0.000 0.795 58 A HN 0.539 nan 8.150 nan 0.000 0.458 59 N N -1.295 117.427 118.700 0.037 0.000 2.317 59 N HA 0.140 4.880 4.740 -0.000 0.000 0.199 59 N C -0.439 175.112 175.510 0.069 0.000 1.145 59 N CA 0.115 53.189 53.050 0.039 0.000 0.882 59 N CB 0.619 39.120 38.487 0.022 0.000 1.113 59 N HN 0.490 nan 8.380 nan 0.000 0.486 60 E N 0.442 120.717 120.200 0.124 0.000 2.317 60 E HA 0.276 4.626 4.350 -0.000 0.000 0.270 60 E C -0.994 175.696 176.600 0.151 0.000 0.885 60 E CA -0.874 55.635 56.400 0.182 0.000 0.760 60 E CB 2.488 32.374 29.700 0.310 0.000 1.227 60 E HN 0.047 nan 8.360 nan 0.000 0.434 61 R N 1.170 121.713 120.500 0.072 0.000 2.590 61 R HA 0.231 4.571 4.340 -0.000 0.000 0.274 61 R C -1.160 175.005 176.300 -0.226 0.000 1.061 61 R CA 0.015 56.080 56.100 -0.058 0.000 1.081 61 R CB 0.606 30.878 30.300 -0.047 0.000 0.984 61 R HN 0.555 nan 8.270 nan 0.000 0.448 62 C N 4.712 123.736 119.300 -0.462 0.000 2.431 62 C HA 0.347 4.807 4.460 -0.000 0.000 0.321 62 C C 0.397 175.094 174.990 -0.488 0.000 1.202 62 C CA -0.717 57.806 59.018 -0.824 0.000 1.398 62 C CB 1.298 28.093 27.740 -1.574 0.000 2.047 62 C HN 0.973 nan 8.230 nan 0.000 0.465 63 D N 2.610 122.776 120.400 -0.391 0.000 2.216 63 D HA 0.286 4.926 4.640 -0.000 0.000 0.208 63 D C 0.647 176.793 176.300 -0.256 0.000 0.960 63 D CA 1.295 55.139 54.000 -0.261 0.000 0.861 63 D CB 0.470 41.156 40.800 -0.190 0.000 0.985 63 D HN 0.848 nan 8.370 nan 0.000 0.493 64 A N -0.274 122.367 122.820 -0.299 0.000 2.608 64 A HA 0.604 4.924 4.320 -0.000 0.000 0.292 64 A C -1.446 175.990 177.584 -0.246 0.000 1.066 64 A CA -0.614 51.275 52.037 -0.247 0.000 0.676 64 A CB 0.969 19.844 19.000 -0.209 0.000 1.277 64 A HN -0.002 nan 8.150 nan 0.000 0.413 65 I N 1.232 121.699 120.570 -0.171 0.000 2.460 65 I HA 0.458 4.628 4.170 -0.000 0.000 0.298 65 I C -0.665 175.372 176.117 -0.133 0.000 0.989 65 I CA -0.568 60.678 61.300 -0.090 0.000 1.173 65 I CB 1.685 39.685 38.000 0.000 0.000 1.338 65 I HN 0.496 nan 8.210 nan 0.000 0.456 66 I N 5.365 125.838 120.570 -0.162 0.000 2.378 66 I HA 0.688 4.858 4.170 -0.000 0.000 0.291 66 I C 0.046 176.137 176.117 -0.043 0.000 0.992 66 I CA -0.053 61.089 61.300 -0.262 0.000 1.154 66 I CB 1.606 39.198 38.000 -0.679 0.000 1.315 66 I HN 0.693 nan 8.210 nan 0.000 0.448 67 A N 4.886 127.728 122.820 0.036 0.000 2.534 67 A HA 1.018 5.338 4.320 -0.000 0.000 0.300 67 A C -1.654 176.013 177.584 0.139 0.000 1.223 67 A CA -0.434 51.705 52.037 0.169 0.000 0.666 67 A CB 1.723 20.770 19.000 0.079 0.000 1.316 67 A HN 0.836 nan 8.150 nan 0.000 0.468 68 A N -1.889 120.983 122.820 0.086 0.000 2.608 68 A HA 0.830 5.150 4.320 -0.000 0.000 0.292 68 A C 0.709 178.319 177.584 0.044 0.000 1.066 68 A CA 0.539 52.620 52.037 0.074 0.000 0.676 68 A CB 0.255 19.258 19.000 0.004 0.000 1.277 68 A HN 2.858 nan 8.150 nan 0.000 0.413 69 G N 0.689 109.550 108.800 0.101 0.000 2.594 69 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.297 69 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.297 69 G C 1.547 176.270 174.900 -0.295 0.000 1.273 69 G CA 1.422 46.544 45.100 0.037 0.000 0.974 69 G HN 2.155 nan 8.290 nan 0.000 0.552 70 S N -0.241 115.140 115.700 -0.532 0.000 2.356 70 S HA -0.193 4.277 4.470 -0.000 0.000 0.223 70 S C 2.219 176.637 174.600 -0.303 0.000 1.032 70 S CA 2.110 59.755 58.200 -0.924 0.000 1.005 70 S CB -0.481 62.556 63.200 -0.272 0.000 0.867 70 S HN 0.872 nan 8.310 nan 0.000 0.449 71 N N 0.731 119.238 118.700 -0.322 0.000 2.069 71 N HA -0.039 4.701 4.740 -0.000 0.000 0.191 71 N C 1.804 177.152 175.510 -0.270 0.000 1.031 71 N CA 1.991 54.627 53.050 -0.689 0.000 0.852 71 N CB -1.048 36.978 38.487 -0.769 0.000 1.018 71 N HN 0.395 nan 8.380 nan 0.000 0.423 72 G N -0.396 108.314 108.800 -0.149 0.000 2.440 72 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.218 72 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.218 72 G C 1.570 176.470 174.900 0.000 0.000 1.154 72 G CA 1.080 46.155 45.100 -0.041 0.000 0.767 72 G HN 0.524 nan 8.290 nan 0.000 0.552 73 A N -0.268 122.547 122.820 -0.009 0.000 1.930 73 A HA 0.020 4.340 4.320 -0.000 0.000 0.217 73 A C 2.169 179.819 177.584 0.110 0.000 1.175 73 A CA 1.542 53.623 52.037 0.074 0.000 0.627 73 A CB -0.615 18.486 19.000 0.169 0.000 0.815 73 A HN 0.474 nan 8.150 nan 0.000 0.443 74 Y N 0.596 120.895 120.300 -0.001 0.000 2.181 74 Y HA -0.185 4.365 4.550 -0.000 0.000 0.288 74 Y C 2.008 177.925 175.900 0.028 0.000 1.146 74 Y CA 1.914 60.051 58.100 0.062 0.000 1.164 74 Y CB -0.159 38.390 38.460 0.148 0.000 0.982 74 Y HN 0.232 nan 8.280 nan 0.000 0.515 75 L N 0.157 121.502 121.223 0.204 0.000 2.017 75 L HA -0.237 4.103 4.340 -0.000 0.000 0.208 75 L C 2.516 179.414 176.870 0.046 0.000 1.073 75 L CA 1.930 56.846 54.840 0.127 0.000 0.745 75 L CB -0.636 41.474 42.059 0.086 0.000 0.894 75 L HN 0.134 nan 8.230 nan 0.000 0.432 76 K N 0.511 120.929 120.400 0.030 0.000 2.097 76 K HA -0.180 4.140 4.320 -0.000 0.000 0.206 76 K C 2.268 178.861 176.600 -0.011 0.000 1.049 76 K CA 1.695 57.986 56.287 0.007 0.000 0.933 76 K CB -0.038 32.471 32.500 0.014 0.000 0.717 76 K HN 0.334 nan 8.250 nan 0.000 0.442 77 S N -0.509 115.175 115.700 -0.026 0.000 2.481 77 S HA -0.022 4.448 4.470 -0.000 0.000 0.231 77 S C 1.791 176.341 174.600 -0.083 0.000 0.996 77 S CA 0.504 58.671 58.200 -0.056 0.000 0.942 77 S CB 0.023 63.179 63.200 -0.073 0.000 0.768 77 S HN 0.251 nan 8.310 nan 0.000 0.520 78 R N -0.165 120.284 120.500 -0.086 0.000 2.282 78 R HA 0.517 4.857 4.340 -0.000 0.000 0.195 78 R C -0.155 176.133 176.300 -0.020 0.000 0.909 78 R CA 0.191 56.246 56.100 -0.075 0.000 1.039 78 R CB 0.203 30.448 30.300 -0.092 0.000 1.015 78 R HN 0.371 nan 8.270 nan 0.000 0.513 79 L N 0.009 121.227 121.223 -0.008 0.000 2.342 79 L HA 0.324 4.664 4.340 -0.000 0.000 0.271 79 L C 0.836 177.695 176.870 -0.018 0.000 1.008 79 L CA -0.497 54.343 54.840 0.001 0.000 0.818 79 L CB 2.106 44.177 42.059 0.021 0.000 1.296 79 L HN 0.034 nan 8.230 nan 0.000 0.427 80 S N 0.569 116.255 115.700 -0.024 0.000 2.575 80 S HA 0.067 4.537 4.470 -0.000 0.000 0.215 80 S C 0.288 174.854 174.600 -0.056 0.000 0.966 80 S CA -0.320 57.859 58.200 -0.036 0.000 0.911 80 S CB 0.289 63.470 63.200 -0.032 0.000 0.780 80 S HN 0.328 nan 8.310 nan 0.000 0.514 81 V N 2.913 122.786 119.914 -0.068 0.000 2.567 81 V HA 0.480 4.600 4.120 -0.000 0.000 0.289 81 V C -2.590 173.447 176.094 -0.094 0.000 1.049 81 V CA -2.382 59.853 62.300 -0.108 0.000 0.969 81 V CB 0.938 32.661 31.823 -0.166 0.000 0.995 81 V HN 0.179 nan 8.190 nan 0.000 0.471 82 P HA 0.150 nan 4.420 nan 0.000 0.265 82 P C -1.208 176.035 177.300 -0.095 0.000 1.193 82 P CA 0.216 63.260 63.100 -0.095 0.000 0.765 82 P CB 0.484 32.118 31.700 -0.109 0.000 0.823 83 V N 5.648 125.520 119.914 -0.069 0.000 2.409 83 V HA 0.341 4.461 4.120 -0.000 0.000 0.291 83 V C 0.277 176.332 176.094 -0.064 0.000 1.020 83 V CA -0.442 61.823 62.300 -0.058 0.000 0.848 83 V CB 1.344 33.154 31.823 -0.022 0.000 0.990 83 V HN 0.391 nan 8.190 nan 0.000 0.430 84 I N 6.079 126.592 120.570 -0.095 0.000 2.321 84 I HA 0.393 4.563 4.170 -0.000 0.000 0.291 84 I C -0.390 175.682 176.117 -0.076 0.000 0.998 84 I CA -0.167 61.072 61.300 -0.102 0.000 1.227 84 I CB 1.193 39.095 38.000 -0.164 0.000 1.368 84 I HN 0.364 nan 8.210 nan 0.000 0.466 85 L N 7.259 128.464 121.223 -0.030 0.000 2.295 85 L HA 0.521 4.861 4.340 -0.000 0.000 0.285 85 L C -0.200 176.691 176.870 0.035 0.000 1.035 85 L CA -0.613 54.236 54.840 0.016 0.000 0.806 85 L CB 1.280 43.366 42.059 0.044 0.000 1.214 85 L HN 0.452 nan 8.230 nan 0.000 0.426 86 I N 3.647 124.257 120.570 0.067 0.000 2.352 86 I HA 0.197 4.367 4.170 -0.000 0.000 0.290 86 I C 0.225 176.472 176.117 0.218 0.000 1.036 86 I CA -0.421 60.947 61.300 0.113 0.000 1.336 86 I CB 0.576 38.626 38.000 0.083 0.000 1.407 86 I HN 0.518 nan 8.210 nan 0.000 0.497 87 K N 7.607 128.131 120.400 0.208 0.000 2.174 87 K HA 0.385 4.705 4.320 -0.000 0.000 0.275 87 K C -2.262 174.484 176.600 0.244 0.000 1.015 87 K CA -1.582 54.825 56.287 0.201 0.000 0.933 87 K CB 0.818 33.390 32.500 0.120 0.000 1.025 87 K HN 0.321 nan 8.250 nan 0.000 0.463 88 P HA -0.028 nan 4.420 nan 0.000 0.268 88 P C -0.649 176.643 177.300 -0.013 0.000 1.205 88 P CA -0.161 62.869 63.100 -0.116 0.000 0.771 88 P CB 0.938 32.498 31.700 -0.233 0.000 0.858 89 S N 1.250 116.941 115.700 -0.014 0.000 2.451 89 S HA 0.477 4.947 4.470 -0.000 0.000 0.301 89 S C 1.631 176.292 174.600 0.100 0.000 1.116 89 S CA -0.184 58.068 58.200 0.085 0.000 1.093 89 S CB 0.628 63.913 63.200 0.143 0.000 1.017 89 S HN 0.522 nan 8.310 nan 0.000 0.482 90 G N 2.942 111.840 108.800 0.164 0.000 2.448 90 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.219 90 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.219 90 G C 0.997 176.002 174.900 0.175 0.000 1.127 90 G CA 0.869 46.093 45.100 0.208 0.000 0.766 90 G HN 0.867 nan 8.290 nan 0.000 0.552 91 Y N 1.416 121.760 120.300 0.073 0.000 2.181 91 Y HA -0.118 4.432 4.550 -0.000 0.000 0.288 91 Y C 2.416 178.325 175.900 0.015 0.000 1.146 91 Y CA 1.911 60.002 58.100 -0.015 0.000 1.164 91 Y CB 0.080 38.558 38.460 0.030 0.000 0.982 91 Y HN 0.160 nan 8.280 nan 0.000 0.515 92 D N -0.524 120.006 120.400 0.217 0.000 2.117 92 D HA -0.175 4.465 4.640 -0.000 0.000 0.198 92 D C 2.411 178.751 176.300 0.068 0.000 0.982 92 D CA 1.587 55.678 54.000 0.152 0.000 0.828 92 D CB -0.411 40.415 40.800 0.044 0.000 0.967 92 D HN 0.294 nan 8.370 nan 0.000 0.464 93 V N 1.168 121.086 119.914 0.006 0.000 2.282 93 V HA -0.263 3.857 4.120 -0.000 0.000 0.249 93 V C 2.660 178.747 176.094 -0.013 0.000 1.057 93 V CA 1.400 63.699 62.300 -0.002 0.000 1.032 93 V CB -0.564 31.261 31.823 0.004 0.000 0.645 93 V HN 0.194 nan 8.190 nan 0.000 0.447 94 L N -0.870 120.298 121.223 -0.092 0.000 2.027 94 L HA -0.151 4.189 4.340 -0.000 0.000 0.206 94 L C 2.792 179.555 176.870 -0.178 0.000 1.074 94 L CA 1.339 56.080 54.840 -0.166 0.000 0.745 94 L CB -0.725 41.150 42.059 -0.306 0.000 0.898 94 L HN 0.280 nan 8.230 nan 0.000 0.433 95 Q N -0.372 119.281 119.800 -0.244 0.000 2.084 95 Q HA -0.172 4.168 4.340 -0.000 0.000 0.202 95 Q C 2.253 178.168 176.000 -0.142 0.000 0.978 95 Q CA 1.873 57.539 55.803 -0.228 0.000 0.844 95 Q CB -0.354 28.222 28.738 -0.270 0.000 0.898 95 Q HN 0.450 nan 8.270 nan 0.000 0.426 96 F N -0.118 119.775 119.950 -0.094 0.000 2.259 96 F HA -0.155 4.372 4.527 -0.000 0.000 0.298 96 F C 2.068 177.846 175.800 -0.037 0.000 1.088 96 F CA 0.124 58.100 58.000 -0.040 0.000 1.358 96 F CB -0.055 38.940 39.000 -0.010 0.000 1.040 96 F HN 0.068 nan 8.300 nan 0.000 0.505 97 L N 0.205 121.472 121.223 0.074 0.000 2.012 97 L HA -0.216 4.124 4.340 -0.000 0.000 0.210 97 L C 2.629 179.479 176.870 -0.033 0.000 1.073 97 L CA 1.997 56.846 54.840 0.016 0.000 0.748 97 L CB -1.716 40.342 42.059 -0.002 0.000 0.891 97 L HN 0.120 nan 8.230 nan 0.000 0.431 98 A N -1.229 121.544 122.820 -0.078 0.000 1.902 98 A HA -0.236 4.084 4.320 -0.000 0.000 0.217 98 A C 2.357 179.873 177.584 -0.114 0.000 1.181 98 A CA 1.807 53.784 52.037 -0.100 0.000 0.623 98 A CB -0.416 18.505 19.000 -0.133 0.000 0.818 98 A HN 0.256 nan 8.150 nan 0.000 0.443 99 K N 0.039 120.336 120.400 -0.171 0.000 2.148 99 K HA 0.106 4.426 4.320 -0.000 0.000 0.204 99 K C 1.804 178.339 176.600 -0.109 0.000 1.050 99 K CA 1.346 57.509 56.287 -0.208 0.000 0.942 99 K CB -0.539 31.693 32.500 -0.447 0.000 0.724 99 K HN 0.369 nan 8.250 nan 0.000 0.446 100 A N -0.745 122.043 122.820 -0.053 0.000 2.169 100 A HA 0.267 4.587 4.320 -0.000 0.000 0.212 100 A C 1.145 178.723 177.584 -0.010 0.000 1.153 100 A CA 0.825 52.859 52.037 -0.004 0.000 0.756 100 A CB -0.468 18.558 19.000 0.043 0.000 0.813 100 A HN 0.386 nan 8.150 nan 0.000 0.471 101 G N -0.440 108.344 108.800 -0.025 0.000 2.225 101 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.264 101 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.264 101 G C 0.390 175.283 174.900 -0.011 0.000 1.060 101 G CA 0.502 45.590 45.100 -0.021 0.000 0.833 101 G HN 0.322 nan 8.290 nan 0.000 0.498 102 K N -0.537 119.857 120.400 -0.009 0.000 2.413 102 K HA 0.363 4.683 4.320 -0.000 0.000 0.204 102 K C 2.208 178.805 176.600 -0.004 0.000 1.041 102 K CA -0.340 55.946 56.287 -0.001 0.000 1.082 102 K CB 0.195 32.703 32.500 0.012 0.000 0.871 102 K HN 0.466 nan 8.250 nan 0.000 0.535 103 L N 1.304 122.518 121.223 -0.015 0.000 2.265 103 L HA -0.119 4.221 4.340 -0.000 0.000 0.215 103 L C 1.565 178.429 176.870 -0.009 0.000 1.117 103 L CA 1.683 56.513 54.840 -0.017 0.000 0.782 103 L CB -0.395 41.646 42.059 -0.030 0.000 0.914 103 L HN 0.173 nan 8.230 nan 0.000 0.441 104 T N -5.328 109.222 114.554 -0.007 0.000 3.176 104 T HA 0.223 4.573 4.350 -0.000 0.000 0.263 104 T C 0.586 175.287 174.700 0.001 0.000 1.021 104 T CA -0.382 61.716 62.100 -0.003 0.000 0.905 104 T CB 0.270 69.135 68.868 -0.004 0.000 1.057 104 T HN -0.025 nan 8.240 nan 0.000 0.558 105 S N 1.361 117.062 115.700 0.002 0.000 2.713 105 S HA 0.547 5.017 4.470 -0.000 0.000 0.283 105 S C 0.162 174.766 174.600 0.008 0.000 1.161 105 S CA -0.694 57.509 58.200 0.005 0.000 0.999 105 S CB 1.481 64.685 63.200 0.007 0.000 1.039 105 S HN 0.352 nan 8.310 nan 0.000 0.548 106 S N 1.779 117.485 115.700 0.009 0.000 2.443 106 S HA 0.277 4.747 4.470 -0.000 0.000 0.284 106 S C -0.431 174.176 174.600 0.013 0.000 1.206 106 S CA -0.482 57.724 58.200 0.010 0.000 1.074 106 S CB -0.787 62.419 63.200 0.009 0.000 0.963 106 S HN 0.373 nan 8.310 nan 0.000 0.501 107 I N 4.240 124.819 120.570 0.015 0.000 2.441 107 I HA 0.492 4.662 4.170 -0.000 0.000 0.295 107 I C 0.889 177.017 176.117 0.019 0.000 0.994 107 I CA -0.610 60.700 61.300 0.017 0.000 1.144 107 I CB 1.130 39.140 38.000 0.018 0.000 1.314 107 I HN 0.653 nan 8.210 nan 0.000 0.445 108 G N 4.706 113.518 108.800 0.021 0.000 2.420 108 G HA2 0.656 4.616 3.960 -0.000 0.000 0.331 108 G HA3 0.656 4.616 3.960 -0.000 0.000 0.331 108 G C -1.204 173.711 174.900 0.025 0.000 1.168 108 G CA -0.394 44.719 45.100 0.023 0.000 0.936 108 G HN 0.329 nan 8.290 nan 0.000 0.479 109 V N 1.008 120.940 119.914 0.029 0.000 2.531 109 V HA 0.561 4.681 4.120 -0.000 0.000 0.301 109 V C -0.517 175.606 176.094 0.048 0.000 1.034 109 V CA -0.759 61.559 62.300 0.030 0.000 0.865 109 V CB 1.622 33.460 31.823 0.025 0.000 0.995 109 V HN 0.599 nan 8.190 nan 0.000 0.424 110 V N 3.506 123.460 119.914 0.066 0.000 2.443 110 V HA 0.709 4.829 4.120 -0.000 0.000 0.293 110 V C 0.101 176.315 176.094 0.199 0.000 1.021 110 V CA -0.376 62.000 62.300 0.127 0.000 0.848 110 V CB 1.827 33.720 31.823 0.117 0.000 0.998 110 V HN 1.024 nan 8.190 nan 0.000 0.424 111 T N 0.901 115.580 114.554 0.208 0.000 2.908 111 T HA 0.605 4.955 4.350 -0.000 0.000 0.290 111 T C -0.667 174.106 174.700 0.122 0.000 1.034 111 T CA -0.709 61.510 62.100 0.198 0.000 1.010 111 T CB 1.657 70.573 68.868 0.080 0.000 1.068 111 T HN 0.511 nan 8.240 nan 0.000 0.481 112 Y N 2.060 122.267 120.300 -0.154 0.000 2.632 112 Y HA 0.165 4.715 4.550 -0.000 0.000 0.329 112 Y C 1.688 177.432 175.900 -0.260 0.000 1.174 112 Y CA 1.094 58.860 58.100 -0.557 0.000 1.469 112 Y CB 0.319 38.547 38.460 -0.386 0.000 1.242 112 Y HN 1.147 nan 8.280 nan 0.000 0.540 113 Q N 1.379 120.661 119.800 -0.863 0.000 3.582 113 Q HA -0.322 4.018 4.340 -0.000 0.000 0.212 113 Q C -1.031 174.786 176.000 -0.305 0.000 2.682 113 Q CA 2.200 57.581 55.803 -0.704 0.000 0.372 113 Q CB -1.009 27.194 28.738 -0.892 0.000 0.312 113 Q HN 0.854 nan 8.270 nan 0.000 0.562 114 E N 0.183 120.266 120.200 -0.196 0.000 2.293 114 E HA 0.416 4.766 4.350 -0.000 0.000 0.270 114 E C -1.216 175.359 176.600 -0.041 0.000 0.879 114 E CA -0.257 56.087 56.400 -0.092 0.000 0.756 114 E CB 2.095 31.758 29.700 -0.063 0.000 1.208 114 E HN 0.172 nan 8.360 nan 0.000 0.428 115 T N 1.662 116.202 114.554 -0.022 0.000 2.795 115 T HA 0.138 4.488 4.350 -0.000 0.000 0.314 115 T C 0.441 175.144 174.700 0.005 0.000 1.069 115 T CA 0.152 62.252 62.100 0.000 0.000 1.071 115 T CB 0.198 69.066 68.868 0.000 0.000 0.988 115 T HN 0.250 nan 8.240 nan 0.000 0.543 116 I N 4.336 124.916 120.570 0.016 0.000 2.291 116 I HA 0.190 4.360 4.170 -0.000 0.000 0.292 116 I C -1.458 174.670 176.117 0.017 0.000 1.064 116 I CA -2.062 59.253 61.300 0.024 0.000 1.269 116 I CB 1.444 39.468 38.000 0.039 0.000 1.418 116 I HN 0.496 nan 8.210 nan 0.000 0.485 117 P HA -0.136 nan 4.420 nan 0.000 0.218 117 P C 1.457 178.731 177.300 -0.044 0.000 1.149 117 P CA 0.800 63.890 63.100 -0.018 0.000 0.817 117 P CB 0.296 31.984 31.700 -0.020 0.000 0.785 118 A N -0.528 122.270 122.820 -0.037 0.000 2.019 118 A HA -0.134 4.186 4.320 -0.000 0.000 0.219 118 A C 2.149 179.647 177.584 -0.143 0.000 1.164 118 A CA 1.165 53.132 52.037 -0.116 0.000 0.644 118 A CB -1.575 17.422 19.000 -0.005 0.000 0.805 118 A HN 0.157 nan 8.150 nan 0.000 0.449 119 L N -0.976 120.267 121.223 0.034 0.000 2.217 119 L HA -0.085 4.255 4.340 -0.000 0.000 0.211 119 L C 2.372 179.276 176.870 0.056 0.000 1.107 119 L CA 0.397 55.315 54.840 0.130 0.000 0.783 119 L CB -0.215 41.916 42.059 0.120 0.000 0.919 119 L HN 0.245 nan 8.230 nan 0.000 0.442 120 V N -0.008 119.898 119.914 -0.013 0.000 2.490 120 V HA -0.295 3.825 4.120 -0.000 0.000 0.250 120 V C 2.557 178.625 176.094 -0.043 0.000 1.061 120 V CA 1.898 64.186 62.300 -0.020 0.000 1.064 120 V CB -0.351 31.454 31.823 -0.030 0.000 0.670 120 V HN 0.505 nan 8.190 nan 0.000 0.461 121 A N -1.433 121.309 122.820 -0.130 0.000 1.935 121 A HA 0.004 4.324 4.320 -0.000 0.000 0.214 121 A C 2.029 179.567 177.584 -0.076 0.000 1.178 121 A CA 0.919 52.861 52.037 -0.158 0.000 0.640 121 A CB -0.505 18.323 19.000 -0.286 0.000 0.825 121 A HN 0.495 nan 8.150 nan 0.000 0.447 122 F N -0.451 119.509 119.950 0.015 0.000 2.146 122 F HA -0.157 4.369 4.527 -0.000 0.000 0.298 122 F C 2.782 178.586 175.800 0.007 0.000 1.096 122 F CA 1.246 59.254 58.000 0.013 0.000 1.275 122 F CB 0.092 39.101 39.000 0.015 0.000 1.008 122 F HN 0.235 nan 8.300 nan 0.000 0.480 123 Q N 0.808 120.721 119.800 0.187 0.000 2.245 123 Q HA -0.117 4.223 4.340 -0.000 0.000 0.201 123 Q C 1.939 177.981 176.000 0.070 0.000 0.955 123 Q CA 0.753 56.619 55.803 0.105 0.000 0.870 123 Q CB 0.023 28.808 28.738 0.077 0.000 0.945 123 Q HN 0.358 nan 8.270 nan 0.000 0.461 124 K N 0.022 120.457 120.400 0.058 0.000 2.283 124 K HA -0.022 4.298 4.320 -0.000 0.000 0.202 124 K C 0.672 177.300 176.600 0.048 0.000 1.048 124 K CA 0.687 56.997 56.287 0.038 0.000 0.948 124 K CB 0.186 32.696 32.500 0.015 0.000 0.742 124 K HN 0.160 nan 8.250 nan 0.000 0.458 130 L N 1.693 122.929 121.223 0.020 0.000 2.491 130 L HA 0.410 4.750 4.340 -0.000 0.000 0.267 130 L C -1.290 175.594 176.870 0.023 0.000 0.971 130 L CA -0.408 54.446 54.840 0.023 0.000 0.857 130 L CB 1.722 43.800 42.059 0.030 0.000 1.226 130 L HN 0.184 nan 8.230 nan 0.000 0.408 131 D N 4.141 124.554 120.400 0.022 0.000 2.412 131 D HA 0.252 4.892 4.640 -0.000 0.000 0.224 131 D C -0.851 175.465 176.300 0.025 0.000 1.093 131 D CA -0.088 53.925 54.000 0.022 0.000 0.850 131 D CB 0.940 41.751 40.800 0.019 0.000 1.046 131 D HN 0.506 nan 8.370 nan 0.000 0.507 132 Q N 3.679 123.494 119.800 0.026 0.000 2.303 132 Q HA 0.452 4.792 4.340 -0.000 0.000 0.257 132 Q C 0.042 176.060 176.000 0.030 0.000 0.941 132 Q CA -0.659 55.162 55.803 0.029 0.000 0.931 132 Q CB 1.925 30.679 28.738 0.027 0.000 1.215 132 Q HN 0.197 nan 8.270 nan 0.000 0.437 133 R N 0.804 121.329 120.500 0.042 0.000 2.912 133 R HA 0.647 4.987 4.340 -0.000 0.000 0.262 133 R C -0.568 175.776 176.300 0.074 0.000 1.057 133 R CA -0.699 55.433 56.100 0.052 0.000 0.981 133 R CB 1.936 32.272 30.300 0.059 0.000 1.201 133 R HN 0.792 nan 8.270 nan 0.000 0.484 134 S N -0.352 115.395 115.700 0.078 0.000 2.595 134 S HA 0.767 5.237 4.470 -0.000 0.000 0.281 134 S C -1.164 173.529 174.600 0.155 0.000 1.117 134 S CA -0.840 57.410 58.200 0.082 0.000 0.873 134 S CB 1.786 64.969 63.200 -0.028 0.000 1.108 134 S HN 0.611 nan 8.310 nan 0.000 0.477 135 Y N -1.168 119.138 120.300 0.009 0.000 2.609 135 Y HA 0.806 5.356 4.550 -0.000 0.000 0.342 135 Y C -0.416 175.495 175.900 0.018 0.000 1.058 135 Y CA -1.289 56.831 58.100 0.034 0.000 1.055 135 Y CB 0.652 39.163 38.460 0.084 0.000 1.292 135 Y HN 0.515 nan 8.280 nan 0.000 0.476 136 I N 0.397 121.005 120.570 0.063 0.000 3.570 136 I HA 0.086 4.256 4.170 -0.000 0.000 0.270 136 I C 0.687 176.993 176.117 0.314 0.000 1.162 136 I CA 0.644 61.963 61.300 0.032 0.000 1.413 136 I CB 0.732 38.735 38.000 0.005 0.000 1.437 136 I HN 0.847 nan 8.210 nan 0.000 0.457 137 T N -2.688 112.052 114.554 0.311 0.000 2.948 137 T HA 0.265 4.615 4.350 -0.000 0.000 0.285 137 T C 0.749 175.609 174.700 0.267 0.000 1.019 137 T CA -0.529 61.718 62.100 0.245 0.000 1.013 137 T CB 2.093 71.035 68.868 0.124 0.000 1.117 137 T HN 0.194 nan 8.240 nan 0.000 0.533 138 E N -0.015 120.249 120.200 0.107 0.000 2.077 138 E HA -0.184 4.166 4.350 -0.000 0.000 0.193 138 E C 1.829 178.428 176.600 -0.003 0.000 0.989 138 E CA 1.101 57.509 56.400 0.013 0.000 0.800 138 E CB 0.013 29.684 29.700 -0.047 0.000 0.746 138 E HN 0.664 nan 8.360 nan 0.000 0.452 139 E N 0.888 121.098 120.200 0.018 0.000 2.085 139 E HA -0.202 4.148 4.350 -0.000 0.000 0.194 139 E C 1.801 178.419 176.600 0.030 0.000 0.994 139 E CA 1.231 57.640 56.400 0.014 0.000 0.801 139 E CB -0.245 29.465 29.700 0.017 0.000 0.743 139 E HN 0.378 nan 8.360 nan 0.000 0.453 140 D N 0.758 121.203 120.400 0.075 0.000 2.116 140 D HA -0.169 4.471 4.640 -0.000 0.000 0.193 140 D C 1.879 178.218 176.300 0.065 0.000 0.998 140 D CA 1.637 55.698 54.000 0.101 0.000 0.836 140 D CB -0.407 40.506 40.800 0.187 0.000 0.951 140 D HN 0.177 nan 8.370 nan 0.000 0.449 141 A N 1.094 123.911 122.820 -0.005 0.000 1.865 141 A HA -0.225 4.095 4.320 -0.000 0.000 0.217 141 A C 2.206 179.717 177.584 -0.122 0.000 1.191 141 A CA 1.688 53.591 52.037 -0.223 0.000 0.623 141 A CB -0.544 18.117 19.000 -0.566 0.000 0.826 141 A HN 0.149 nan 8.150 nan 0.000 0.444 142 R N -0.956 119.495 120.500 -0.082 0.000 2.081 142 R HA -0.104 4.236 4.340 -0.000 0.000 0.235 142 R C 2.402 178.687 176.300 -0.025 0.000 1.131 142 R CA 1.096 57.166 56.100 -0.050 0.000 0.960 142 R CB -0.720 29.558 30.300 -0.037 0.000 0.856 142 R HN 0.549 nan 8.270 nan 0.000 0.436 143 G N 0.951 109.746 108.800 -0.010 0.000 2.446 143 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.217 143 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.217 143 G C 1.338 176.242 174.900 0.007 0.000 1.168 143 G CA 0.484 45.587 45.100 0.004 0.000 0.771 143 G HN 0.213 nan 8.290 nan 0.000 0.551 144 Q N -0.047 119.758 119.800 0.009 0.000 2.083 144 Q HA 0.012 4.352 4.340 -0.000 0.000 0.198 144 Q C 2.773 178.775 176.000 0.003 0.000 0.969 144 Q CA 0.504 56.317 55.803 0.016 0.000 0.838 144 Q CB -0.347 28.412 28.738 0.035 0.000 0.900 144 Q HN 0.401 nan 8.270 nan 0.000 0.436 145 I N 1.892 122.453 120.570 -0.015 0.000 2.179 145 I HA -0.243 3.927 4.170 -0.000 0.000 0.242 145 I C 1.766 177.878 176.117 -0.008 0.000 1.088 145 I CA 1.111 62.401 61.300 -0.016 0.000 1.357 145 I CB -1.278 36.703 38.000 -0.033 0.000 1.051 145 I HN 0.215 nan 8.210 nan 0.000 0.409 146 N N 0.853 119.548 118.700 -0.008 0.000 2.120 146 N HA -0.189 4.551 4.740 -0.000 0.000 0.188 146 N C 1.781 177.292 175.510 0.001 0.000 1.024 146 N CA 1.143 54.191 53.050 -0.003 0.000 0.852 146 N CB -0.258 38.227 38.487 -0.004 0.000 1.003 146 N HN 0.487 nan 8.380 nan 0.000 0.424 147 E N 0.030 120.232 120.200 0.004 0.000 2.110 147 E HA -0.100 4.250 4.350 -0.000 0.000 0.193 147 E C 1.605 178.209 176.600 0.008 0.000 0.988 147 E CA 0.483 56.887 56.400 0.007 0.000 0.804 147 E CB 0.052 29.758 29.700 0.011 0.000 0.745 147 E HN 0.088 nan 8.360 nan 0.000 0.458 148 L N 1.111 122.339 121.223 0.008 0.000 2.027 148 L HA -0.169 4.171 4.340 -0.000 0.000 0.206 148 L C 2.262 179.136 176.870 0.007 0.000 1.074 148 L CA 1.658 56.503 54.840 0.009 0.000 0.745 148 L CB -0.768 41.297 42.059 0.010 0.000 0.898 148 L HN -0.047 nan 8.230 nan 0.000 0.433 149 K N 0.095 120.498 120.400 0.005 0.000 2.103 149 K HA -0.115 4.205 4.320 -0.000 0.000 0.207 149 K C 1.902 178.504 176.600 0.004 0.000 1.048 149 K CA 1.572 57.861 56.287 0.004 0.000 0.930 149 K CB -0.395 32.106 32.500 0.001 0.000 0.716 149 K HN 0.250 nan 8.250 nan 0.000 0.444 150 A N 0.183 123.005 122.820 0.004 0.000 2.168 150 A HA -0.022 4.298 4.320 -0.000 0.000 0.215 150 A C 1.327 178.914 177.584 0.005 0.000 1.152 150 A CA 1.153 53.193 52.037 0.004 0.000 0.716 150 A CB -0.280 18.722 19.000 0.004 0.000 0.794 150 A HN 0.340 nan 8.150 nan 0.000 0.465 151 N N -0.695 118.009 118.700 0.006 0.000 2.230 151 N HA 0.151 4.891 4.740 -0.000 0.000 0.202 151 N C 0.931 176.445 175.510 0.007 0.000 1.119 151 N CA 0.859 53.913 53.050 0.007 0.000 0.851 151 N CB 0.587 39.079 38.487 0.008 0.000 0.990 151 N HN 0.536 nan 8.380 nan 0.000 0.497 152 G N 1.060 109.864 108.800 0.006 0.000 2.176 152 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.252 152 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.252 152 G C 0.068 174.972 174.900 0.007 0.000 1.024 152 G CA 0.355 45.459 45.100 0.006 0.000 0.755 152 G HN 0.256 nan 8.290 nan 0.000 0.507 153 T N -0.028 114.531 114.554 0.008 0.000 2.901 153 T HA 0.410 4.760 4.350 -0.000 0.000 0.301 153 T C 1.353 176.059 174.700 0.010 0.000 1.012 153 T CA 0.686 62.792 62.100 0.010 0.000 1.135 153 T CB 1.480 70.355 68.868 0.012 0.000 0.936 153 T HN 0.436 nan 8.240 nan 0.000 0.539 154 E N 1.035 121.242 120.200 0.011 0.000 2.201 154 E HA 0.349 4.699 4.350 -0.000 0.000 0.193 154 E C 0.577 177.187 176.600 0.016 0.000 0.957 154 E CA -0.005 56.402 56.400 0.012 0.000 0.858 154 E CB 0.467 30.173 29.700 0.011 0.000 0.816 154 E HN 0.664 nan 8.360 nan 0.000 0.475 155 A N 0.763 123.594 122.820 0.018 0.000 2.449 155 A HA 0.627 4.947 4.320 -0.000 0.000 0.302 155 A C -1.159 176.441 177.584 0.026 0.000 1.048 155 A CA -0.600 51.451 52.037 0.025 0.000 0.708 155 A CB 1.733 20.750 19.000 0.028 0.000 1.274 155 A HN -0.020 nan 8.150 nan 0.000 0.410 156 V N 2.043 121.975 119.914 0.030 0.000 2.577 156 V HA 0.464 4.584 4.120 -0.000 0.000 0.303 156 V C -0.475 175.640 176.094 0.034 0.000 1.042 156 V CA -0.609 61.708 62.300 0.028 0.000 0.872 156 V CB 1.637 33.474 31.823 0.023 0.000 0.998 156 V HN 0.708 nan 8.190 nan 0.000 0.423 157 V N 3.805 123.734 119.914 0.025 0.000 2.407 157 V HA 0.987 5.107 4.120 -0.000 0.000 0.278 157 V C 0.704 176.793 176.094 -0.008 0.000 1.037 157 V CA 0.354 62.659 62.300 0.008 0.000 0.900 157 V CB 0.933 32.752 31.823 -0.006 0.000 0.983 157 V HN 1.125 nan 8.190 nan 0.000 0.459 158 G N 2.347 111.132 108.800 -0.025 0.000 2.489 158 G HA2 0.715 4.675 3.960 -0.000 0.000 0.305 158 G HA3 0.715 4.675 3.960 -0.000 0.000 0.305 158 G C -0.605 174.263 174.900 -0.054 0.000 1.311 158 G CA -0.005 45.083 45.100 -0.021 0.000 0.813 158 G HN 0.919 nan 8.290 nan 0.000 0.480 159 A N -0.926 121.913 122.820 0.032 0.000 2.599 159 A HA 0.701 5.021 4.320 -0.000 0.000 0.257 159 A C 2.098 179.933 177.584 0.419 0.000 1.641 159 A CA 1.141 53.279 52.037 0.167 0.000 0.842 159 A CB -0.629 18.536 19.000 0.275 0.000 1.599 159 A HN 1.939 nan 8.150 nan 0.000 0.585 160 G N -1.210 107.901 108.800 0.517 0.000 2.446 160 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.217 160 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.217 160 G C 1.371 176.364 174.900 0.155 0.000 1.168 160 G CA 1.457 46.734 45.100 0.296 0.000 0.771 160 G HN 0.639 nan 8.290 nan 0.000 0.551 161 L N 0.627 121.933 121.223 0.138 0.000 2.005 161 L HA 0.056 4.396 4.340 -0.000 0.000 0.207 161 L C 2.577 179.443 176.870 -0.007 0.000 1.072 161 L CA 1.306 56.174 54.840 0.047 0.000 0.744 161 L CB -0.389 41.688 42.059 0.030 0.000 0.895 161 L HN 0.089 nan 8.230 nan 0.000 0.433 162 I N -0.380 120.183 120.570 -0.012 0.000 2.226 162 I HA -0.257 3.913 4.170 -0.000 0.000 0.245 162 I C 2.366 178.497 176.117 0.024 0.000 1.100 162 I CA 1.630 62.910 61.300 -0.033 0.000 1.374 162 I CB -1.858 36.138 38.000 -0.006 0.000 1.057 162 I HN 0.319 nan 8.210 nan 0.000 0.413 163 T N 0.708 115.313 114.554 0.084 0.000 2.708 163 T HA -0.161 4.189 4.350 -0.000 0.000 0.266 163 T C 1.557 176.287 174.700 0.049 0.000 1.037 163 T CA 1.525 63.683 62.100 0.096 0.000 1.146 163 T CB -0.219 68.763 68.868 0.190 0.000 0.865 163 T HN 0.266 nan 8.240 nan 0.000 0.435 164 D N 1.230 121.650 120.400 0.034 0.000 2.092 164 D HA -0.041 4.599 4.640 -0.000 0.000 0.193 164 D C 2.209 178.508 176.300 -0.002 0.000 0.994 164 D CA 0.867 54.871 54.000 0.007 0.000 0.828 164 D CB -0.512 40.287 40.800 -0.001 0.000 0.963 164 D HN 0.297 nan 8.370 nan 0.000 0.450 165 L N 0.690 121.905 121.223 -0.013 0.000 2.012 165 L HA -0.195 4.145 4.340 -0.000 0.000 0.210 165 L C 2.599 179.461 176.870 -0.013 0.000 1.073 165 L CA 1.281 56.107 54.840 -0.024 0.000 0.748 165 L CB -0.540 41.488 42.059 -0.051 0.000 0.891 165 L HN -0.015 nan 8.230 nan 0.000 0.431 166 A N -0.332 122.486 122.820 -0.003 0.000 1.883 166 A HA -0.209 4.111 4.320 -0.000 0.000 0.217 166 A C 2.241 179.830 177.584 0.008 0.000 1.186 166 A CA 1.614 53.654 52.037 0.005 0.000 0.624 166 A CB -0.414 18.597 19.000 0.017 0.000 0.822 166 A HN 0.382 nan 8.150 nan 0.000 0.444 167 E N -0.059 120.148 120.200 0.011 0.000 2.051 167 E HA -0.200 4.150 4.350 -0.000 0.000 0.192 167 E C 1.919 178.521 176.600 0.003 0.000 0.991 167 E CA 1.507 57.913 56.400 0.010 0.000 0.799 167 E CB -0.389 29.317 29.700 0.011 0.000 0.748 167 E HN 0.781 nan 8.360 nan 0.000 0.449 168 E N 0.434 120.633 120.200 -0.002 0.000 2.204 168 E HA -0.102 4.248 4.350 -0.000 0.000 0.195 168 E C 1.792 178.389 176.600 -0.005 0.000 0.990 168 E CA 0.776 57.173 56.400 -0.006 0.000 0.821 168 E CB -0.007 29.686 29.700 -0.010 0.000 0.750 168 E HN 0.169 nan 8.360 nan 0.000 0.477 169 A N 0.078 122.895 122.820 -0.005 0.000 2.123 169 A HA 0.210 4.530 4.320 -0.000 0.000 0.214 169 A C 1.781 179.364 177.584 -0.001 0.000 1.152 169 A CA 0.951 52.986 52.037 -0.004 0.000 0.728 169 A CB -0.062 18.935 19.000 -0.005 0.000 0.814 169 A HN 0.337 nan 8.150 nan 0.000 0.464 170 G N -2.166 106.635 108.800 0.001 0.000 2.148 170 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.203 170 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.203 170 G C 0.101 175.005 174.900 0.006 0.000 0.993 170 G CA 0.212 45.314 45.100 0.003 0.000 0.661 170 G HN 0.341 nan 8.290 nan 0.000 0.518 171 M N 0.667 120.272 119.600 0.008 0.000 2.649 171 M HA 0.490 4.970 4.480 -0.000 0.000 0.294 171 M C 0.459 176.769 176.300 0.017 0.000 1.206 171 M CA -0.441 54.866 55.300 0.012 0.000 0.928 171 M CB 1.208 33.815 32.600 0.012 0.000 1.571 171 M HN 0.037 nan 8.290 nan 0.000 0.501 172 T N 1.240 115.807 114.554 0.022 0.000 2.737 172 T HA 0.358 4.708 4.350 -0.000 0.000 0.296 172 T C 0.197 174.920 174.700 0.040 0.000 0.922 172 T CA -0.545 61.574 62.100 0.031 0.000 1.079 172 T CB 0.134 69.021 68.868 0.032 0.000 0.892 172 T HN 0.749 nan 8.240 nan 0.000 0.514 173 G N 2.915 111.744 108.800 0.047 0.000 2.338 173 G HA2 0.605 4.565 3.960 -0.000 0.000 0.298 173 G HA3 0.605 4.565 3.960 -0.000 0.000 0.298 173 G C -0.512 174.444 174.900 0.093 0.000 1.140 173 G CA -0.639 44.499 45.100 0.063 0.000 0.860 173 G HN 0.759 nan 8.290 nan 0.000 0.470 174 I N 2.293 122.926 120.570 0.105 0.000 2.410 174 I HA 0.216 4.386 4.170 -0.000 0.000 0.286 174 I C -0.696 175.507 176.117 0.144 0.000 1.009 174 I CA -0.775 60.609 61.300 0.140 0.000 1.111 174 I CB 1.873 39.948 38.000 0.125 0.000 1.262 174 I HN 0.386 nan 8.210 nan 0.000 0.443 175 F N 6.580 126.526 119.950 -0.006 0.000 2.504 175 F HA 0.210 4.737 4.527 -0.000 0.000 0.369 175 F C 1.081 176.764 175.800 -0.195 0.000 1.082 175 F CA 0.025 57.986 58.000 -0.065 0.000 1.216 175 F CB 0.861 39.836 39.000 -0.042 0.000 1.108 175 F HN 0.449 nan 8.300 nan 0.000 0.554 176 I N 5.587 125.703 120.570 -0.756 0.000 2.928 176 I HA -0.111 4.059 4.170 -0.000 0.000 0.266 176 I C -0.426 175.155 176.117 -0.893 0.000 1.234 176 I CA 0.341 61.206 61.300 -0.725 0.000 1.483 176 I CB -0.183 37.418 38.000 -0.665 0.000 1.097 176 I HN 0.393 nan 8.210 nan 0.000 0.455 177 Y N 0.462 120.212 120.300 -0.917 0.000 2.342 177 Y HA 0.340 4.890 4.550 -0.000 0.000 0.334 177 Y C 0.687 176.340 175.900 -0.412 0.000 1.067 177 Y CA -0.898 56.895 58.100 -0.512 0.000 1.128 177 Y CB 1.227 39.470 38.460 -0.363 0.000 1.200 177 Y HN -0.038 nan 8.280 nan 0.000 0.464 178 S N 0.827 116.480 115.700 -0.078 0.000 2.638 178 S HA 0.698 5.168 4.470 -0.000 0.000 0.298 178 S C 1.007 175.709 174.600 0.169 0.000 1.111 178 S CA -0.369 57.834 58.200 0.005 0.000 1.027 178 S CB 1.709 65.057 63.200 0.246 0.000 1.064 178 S HN 0.853 nan 8.310 nan 0.000 0.525 179 A N 2.124 125.064 122.820 0.200 0.000 1.884 179 A HA -0.038 4.282 4.320 -0.000 0.000 0.219 179 A C 2.408 180.080 177.584 0.147 0.000 1.197 179 A CA 2.498 54.629 52.037 0.157 0.000 0.637 179 A CB -1.823 17.266 19.000 0.148 0.000 0.827 179 A HN 1.516 nan 8.150 nan 0.000 0.450 180 A N -1.425 121.499 122.820 0.173 0.000 1.883 180 A HA -0.141 4.179 4.320 -0.000 0.000 0.217 180 A C 2.338 180.005 177.584 0.139 0.000 1.186 180 A CA 2.540 54.667 52.037 0.150 0.000 0.624 180 A CB -1.397 17.701 19.000 0.164 0.000 0.822 180 A HN 0.479 nan 8.150 nan 0.000 0.444 181 T N -0.457 114.195 114.554 0.164 0.000 2.777 181 T HA -0.095 4.255 4.350 -0.000 0.000 0.266 181 T C 1.894 176.695 174.700 0.168 0.000 1.040 181 T CA 1.520 63.717 62.100 0.162 0.000 1.141 181 T CB -0.416 68.577 68.868 0.207 0.000 0.868 181 T HN 0.166 nan 8.240 nan 0.000 0.444 182 V N 1.572 121.591 119.914 0.175 0.000 2.295 182 V HA -0.178 3.942 4.120 -0.000 0.000 0.246 182 V C 2.605 178.774 176.094 0.125 0.000 1.049 182 V CA 1.832 64.231 62.300 0.165 0.000 1.024 182 V CB -0.641 31.277 31.823 0.159 0.000 0.648 182 V HN 0.373 nan 8.190 nan 0.000 0.447 183 R N 0.012 120.576 120.500 0.106 0.000 2.094 183 R HA -0.294 4.046 4.340 -0.000 0.000 0.239 183 R C 2.424 178.858 176.300 0.223 0.000 1.137 183 R CA 2.410 58.625 56.100 0.192 0.000 0.943 183 R CB -0.337 30.072 30.300 0.182 0.000 0.850 183 R HN 0.495 nan 8.270 nan 0.000 0.433 184 Q N 0.213 120.106 119.800 0.155 0.000 2.084 184 Q HA -0.075 4.265 4.340 -0.000 0.000 0.202 184 Q C 1.855 177.898 176.000 0.072 0.000 0.978 184 Q CA 2.233 58.105 55.803 0.115 0.000 0.844 184 Q CB -0.354 28.430 28.738 0.076 0.000 0.898 184 Q HN 0.471 nan 8.270 nan 0.000 0.426 185 A N -0.705 122.165 122.820 0.084 0.000 1.933 185 A HA -0.129 4.191 4.320 -0.000 0.000 0.218 185 A C 1.885 179.430 177.584 -0.064 0.000 1.175 185 A CA 1.336 53.390 52.037 0.029 0.000 0.628 185 A CB -0.877 18.164 19.000 0.068 0.000 0.814 185 A HN 0.453 nan 8.150 nan 0.000 0.444 186 F N 0.167 119.922 119.950 -0.325 0.000 2.102 186 F HA -0.133 4.394 4.527 -0.000 0.000 0.298 186 F C 2.987 178.321 175.800 -0.777 0.000 1.105 186 F CA 1.403 59.022 58.000 -0.634 0.000 1.239 186 F CB -0.703 37.763 39.000 -0.889 0.000 0.991 186 F HN 0.262 nan 8.300 nan 0.000 0.474 187 S N -0.176 115.281 115.700 -0.405 0.000 2.359 187 S HA -0.205 4.265 4.470 -0.000 0.000 0.224 187 S C 1.890 176.426 174.600 -0.107 0.000 1.035 187 S CA 1.928 60.042 58.200 -0.143 0.000 1.018 187 S CB -0.430 62.886 63.200 0.195 0.000 0.876 187 S HN 0.318 nan 8.310 nan 0.000 0.448 188 D N 1.252 121.598 120.400 -0.090 0.000 2.117 188 D HA 0.025 4.665 4.640 -0.000 0.000 0.198 188 D C 2.247 178.468 176.300 -0.132 0.000 0.982 188 D CA 1.268 55.220 54.000 -0.079 0.000 0.828 188 D CB -0.711 40.058 40.800 -0.052 0.000 0.967 188 D HN 0.497 nan 8.370 nan 0.000 0.464 189 A N 0.623 123.318 122.820 -0.208 0.000 1.902 189 A HA -0.136 4.184 4.320 -0.000 0.000 0.217 189 A C 2.154 179.590 177.584 -0.246 0.000 1.181 189 A CA 0.985 52.870 52.037 -0.254 0.000 0.623 189 A CB -0.588 18.184 19.000 -0.380 0.000 0.818 189 A HN 0.120 nan 8.150 nan 0.000 0.443 190 L N 0.115 121.173 121.223 -0.275 0.000 2.056 190 L HA -0.140 4.200 4.340 -0.000 0.000 0.207 190 L C 2.168 178.965 176.870 -0.121 0.000 1.078 190 L CA 2.137 56.856 54.840 -0.202 0.000 0.749 190 L CB -0.843 41.099 42.059 -0.195 0.000 0.901 190 L HN 0.467 nan 8.230 nan 0.000 0.433 191 D N -0.546 119.797 120.400 -0.095 0.000 2.103 191 D HA -0.297 4.343 4.640 -0.000 0.000 0.190 191 D C 2.348 178.608 176.300 -0.067 0.000 0.997 191 D CA 1.730 55.695 54.000 -0.059 0.000 0.833 191 D CB -0.089 40.688 40.800 -0.038 0.000 0.961 191 D HN 0.224 nan 8.370 nan 0.000 0.447 192 M N -0.340 119.210 119.600 -0.082 0.000 2.082 192 M HA -0.191 4.289 4.480 -0.000 0.000 0.258 192 M C 1.949 178.197 176.300 -0.087 0.000 1.069 192 M CA 2.086 57.338 55.300 -0.080 0.000 1.102 192 M CB -0.368 32.178 32.600 -0.089 0.000 1.336 192 M HN -0.008 nan 8.290 nan 0.000 0.404 193 T N -0.150 114.339 114.554 -0.109 0.000 2.746 193 T HA -0.161 4.189 4.350 -0.000 0.000 0.267 193 T C 1.825 176.472 174.700 -0.089 0.000 1.039 193 T CA 1.660 63.692 62.100 -0.112 0.000 1.142 193 T CB -0.376 68.405 68.868 -0.144 0.000 0.866 193 T HN 0.446 nan 8.240 nan 0.000 0.444 194 R N 0.486 120.939 120.500 -0.078 0.000 2.073 194 R HA 0.021 4.361 4.340 -0.000 0.000 0.234 194 R C 2.568 178.839 176.300 -0.049 0.000 1.134 194 R CA 1.327 57.392 56.100 -0.058 0.000 0.952 194 R CB -0.283 29.988 30.300 -0.048 0.000 0.850 194 R HN 0.368 nan 8.270 nan 0.000 0.433 195 M N -0.522 119.049 119.600 -0.048 0.000 2.108 195 M HA -0.183 4.297 4.480 -0.000 0.000 0.261 195 M C 2.402 178.676 176.300 -0.043 0.000 1.066 195 M CA 1.585 56.861 55.300 -0.040 0.000 1.107 195 M CB -0.249 32.328 32.600 -0.038 0.000 1.356 195 M HN 0.141 nan 8.290 nan 0.000 0.406 196 S N 0.219 115.887 115.700 -0.053 0.000 2.442 196 S HA -0.027 4.443 4.470 -0.000 0.000 0.236 196 S C 0.779 175.347 174.600 -0.053 0.000 1.007 196 S CA 0.527 58.694 58.200 -0.056 0.000 0.965 196 S CB -0.010 63.149 63.200 -0.069 0.000 0.773 196 S HN 0.051 nan 8.310 nan 0.000 0.504 197 L N 0.000 121.192 121.223 -0.052 0.000 2.949 197 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 197 L CA 0.000 54.811 54.840 -0.048 0.000 0.813 197 L CB 0.000 42.029 42.059 -0.050 0.000 0.961 197 L HN 0.000 nan 8.230 nan 0.000 0.502