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 1toc_1_F DATA FIRST_RESID 16 DATA SEQUENCE IVEGQDAEVG LSPWQVMLFR KPQELLcGAS LISDRWVLTA AHcLTVDDLL DATA SEQUENCE VRIGKHSRTR YRKVEKISML DKIYIHPRYN WENLDRDIAL LKLKRPIELS DATA SEQUENCE DYIHPVCLPD KQTLLHAGFK GRVTGWGNRR ETWEVQPSVL QVVNLPLVER DATA SEQUENCE PVcKASTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVIDRL GS 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.125 176.117 0.013 0.000 1.063 16 I CA 0.000 61.307 61.300 0.012 0.000 1.566 16 I CB 0.000 37.987 38.000 -0.022 0.000 1.214 17 V N 6.633 126.568 119.914 0.036 0.000 2.572 17 V HA 0.209 4.329 4.120 0.000 0.000 0.291 17 V C 1.239 177.349 176.094 0.027 0.000 1.039 17 V CA 0.167 62.486 62.300 0.032 0.000 1.055 17 V CB 0.464 32.315 31.823 0.047 0.000 0.969 17 V HN 0.889 nan 8.190 nan 0.000 0.482 18 E N 1.289 121.495 120.200 0.010 0.000 3.370 18 E HA -0.203 4.148 4.350 0.000 0.000 0.291 18 E C 0.858 177.458 176.600 -0.000 0.000 0.916 18 E CA 1.185 57.586 56.400 0.002 0.000 0.981 18 E CB -1.456 28.244 29.700 0.002 0.000 1.498 18 E HN 1.003 nan 8.360 nan 0.000 0.452 19 G N 0.233 109.031 108.800 -0.003 0.000 2.504 19 G HA2 0.413 4.373 3.960 0.000 0.000 0.257 19 G HA3 0.413 4.373 3.960 0.000 0.000 0.257 19 G C 0.225 175.109 174.900 -0.027 0.000 1.451 19 G CA 0.457 45.548 45.100 -0.013 0.000 1.059 19 G HN 0.181 nan 8.290 nan 0.000 0.550 20 Q N -1.634 118.140 119.800 -0.042 0.000 2.534 20 Q HA 0.331 4.671 4.340 0.000 0.000 0.290 20 Q C -1.841 174.120 176.000 -0.064 0.000 0.991 20 Q CA -1.028 54.750 55.803 -0.042 0.000 0.783 20 Q CB 1.373 30.095 28.738 -0.027 0.000 1.470 20 Q HN 0.318 nan 8.270 nan 0.000 0.406 21 D N 1.066 121.436 120.400 -0.050 0.000 2.533 21 D HA 0.227 4.867 4.640 0.000 0.000 0.236 21 D C -0.521 175.742 176.300 -0.062 0.000 1.137 21 D CA 0.677 54.643 54.000 -0.057 0.000 0.867 21 D CB 0.912 41.709 40.800 -0.006 0.000 1.170 21 D HN 0.612 nan 8.370 nan 0.000 0.474 22 A N 3.496 126.243 122.820 -0.121 0.000 2.328 22 A HA 0.205 4.526 4.320 0.000 0.000 0.284 22 A C 0.433 178.034 177.584 0.029 0.000 1.160 22 A CA -0.573 51.398 52.037 -0.110 0.000 0.818 22 A CB 0.442 19.308 19.000 -0.224 0.000 1.087 22 A HN 0.492 nan 8.150 nan 0.000 0.504 23 E N 1.046 121.264 120.200 0.030 0.000 2.437 23 E HA 0.162 4.512 4.350 0.000 0.000 0.263 23 E C -0.276 176.404 176.600 0.134 0.000 1.030 23 E CA -0.193 56.253 56.400 0.075 0.000 0.934 23 E CB 0.585 30.287 29.700 0.003 0.000 0.943 23 E HN 0.427 nan 8.360 nan 0.000 0.444 24 V N 3.040 123.017 119.914 0.104 0.000 2.584 24 V HA 0.033 4.153 4.120 0.000 0.000 0.303 24 V C 1.446 177.544 176.094 0.008 0.000 1.035 24 V CA 1.926 64.248 62.300 0.036 0.000 1.172 24 V CB 0.193 31.965 31.823 -0.086 0.000 0.896 24 V HN 1.065 nan 8.190 nan 0.000 0.486 25 G N 4.071 112.900 108.800 0.049 0.000 2.179 25 G HA2 -0.299 3.661 3.960 0.000 0.000 0.260 25 G HA3 -0.299 3.661 3.960 0.000 0.000 0.260 25 G C 0.620 175.372 174.900 -0.247 0.000 0.977 25 G CA 0.485 45.485 45.100 -0.166 0.000 0.641 25 G HN 0.875 nan 8.290 nan 0.000 0.533 26 L N 1.615 122.722 121.223 -0.194 0.000 2.127 26 L HA 0.106 4.446 4.340 0.000 0.000 0.211 26 L C 0.778 177.341 176.870 -0.511 0.000 1.089 26 L CA 1.187 55.855 54.840 -0.287 0.000 0.757 26 L CB 0.416 42.356 42.059 -0.199 0.000 0.899 26 L HN -0.176 nan 8.230 nan 0.000 0.434 27 S N 0.549 115.931 115.700 -0.531 0.000 2.112 27 S HA 0.508 4.979 4.470 0.000 0.000 0.151 27 S C -1.593 172.471 174.600 -0.894 0.000 1.723 27 S CA -1.196 56.470 58.200 -0.889 0.000 1.263 27 S CB -0.070 62.815 63.200 -0.526 0.000 1.194 27 S HN -0.105 nan 8.310 nan 0.000 0.419 28 P HA -0.041 nan 4.420 nan 0.000 0.226 28 P C 0.699 177.844 177.300 -0.259 0.000 1.146 28 P CA 0.752 63.571 63.100 -0.469 0.000 0.773 28 P CB -0.183 31.311 31.700 -0.344 0.000 0.772 29 W N -1.191 120.131 121.300 0.037 0.000 3.197 29 W HA 0.420 5.080 4.660 0.000 0.000 0.274 29 W C 0.668 177.229 176.519 0.070 0.000 1.297 29 W CA -0.689 56.686 57.345 0.049 0.000 1.662 29 W CB -1.537 27.944 29.460 0.036 0.000 1.106 29 W HN -0.186 nan 8.180 nan 0.000 0.663 30 Q N 1.814 121.697 119.800 0.139 0.000 2.315 30 Q HA 0.258 4.598 4.340 0.000 0.000 0.289 30 Q C -0.852 175.312 176.000 0.273 0.000 1.044 30 Q CA 0.486 56.420 55.803 0.218 0.000 0.920 30 Q CB 0.902 29.705 28.738 0.108 0.000 1.214 30 Q HN 0.108 nan 8.270 nan 0.000 0.392 31 V N 6.070 126.167 119.914 0.306 0.000 2.462 31 V HA 0.245 4.366 4.120 0.000 0.000 0.288 31 V C -0.336 175.920 176.094 0.269 0.000 1.020 31 V CA -0.642 61.807 62.300 0.248 0.000 0.857 31 V CB 1.476 33.417 31.823 0.196 0.000 1.013 31 V HN 0.936 nan 8.190 nan 0.000 0.431 32 M N 5.581 125.309 119.600 0.214 0.000 2.245 32 M HA 0.342 4.822 4.480 0.000 0.000 0.344 32 M C -0.792 175.593 176.300 0.143 0.000 1.170 32 M CA 0.027 55.413 55.300 0.143 0.000 1.135 32 M CB 0.588 33.138 32.600 -0.084 0.000 1.574 32 M HN 0.518 nan 8.290 nan 0.000 0.452 33 L N 6.815 128.118 121.223 0.133 0.000 2.283 33 L HA 0.418 4.758 4.340 0.000 0.000 0.281 33 L C -1.694 175.241 176.870 0.108 0.000 1.033 33 L CA -0.091 54.819 54.840 0.117 0.000 0.848 33 L CB 0.260 42.372 42.059 0.089 0.000 1.226 33 L HN 0.736 nan 8.230 nan 0.000 0.429 34 F N 5.031 124.977 119.950 -0.007 0.000 2.378 34 F HA 0.498 5.025 4.527 0.000 0.000 0.325 34 F C 0.492 176.285 175.800 -0.011 0.000 1.097 34 F CA -0.381 57.607 58.000 -0.020 0.000 1.079 34 F CB 0.953 39.932 39.000 -0.035 0.000 1.240 34 F HN 0.504 nan 8.300 nan 0.000 0.519 35 R N 3.902 124.489 120.500 0.145 0.000 2.393 35 R HA 0.263 4.603 4.340 0.000 0.000 0.315 35 R C 0.692 177.153 176.300 0.269 0.000 0.952 35 R CA -0.530 55.653 56.100 0.138 0.000 0.842 35 R CB 1.212 31.504 30.300 -0.014 0.000 1.163 35 R HN 0.787 nan 8.270 nan 0.000 0.450 36 K N 2.440 122.955 120.400 0.193 0.000 2.318 36 K HA -0.115 4.205 4.320 0.000 0.000 0.204 36 K C -1.181 175.489 176.600 0.117 0.000 1.044 36 K CA 1.006 57.374 56.287 0.135 0.000 0.932 36 K CB -0.882 31.655 32.500 0.062 0.000 0.734 36 K HN 0.581 nan 8.250 nan 0.000 0.473 37 P HA -0.110 nan 4.420 nan 0.000 0.270 37 P C -0.033 177.306 177.300 0.066 0.000 1.216 37 P CA 0.576 63.698 63.100 0.037 0.000 0.788 37 P CB 0.477 32.185 31.700 0.014 0.000 0.883 38 Q N 1.401 121.278 119.800 0.127 0.000 2.431 38 Q HA 0.112 4.452 4.340 0.000 0.000 0.234 38 Q C 0.286 176.280 176.000 -0.009 0.000 1.203 38 Q CA 0.331 56.337 55.803 0.339 0.000 0.902 38 Q CB -0.193 28.787 28.738 0.403 0.000 1.455 38 Q HN 0.213 nan 8.270 nan 0.000 0.515 39 E N 0.983 120.936 120.200 -0.411 0.000 2.445 39 E HA 0.521 4.871 4.350 0.000 0.000 0.273 39 E C -1.338 174.744 176.600 -0.863 0.000 0.961 39 E CA -1.153 54.924 56.400 -0.538 0.000 0.807 39 E CB 0.993 30.561 29.700 -0.219 0.000 1.362 39 E HN 0.167 nan 8.360 nan 0.000 0.453 40 L N 1.904 122.810 121.223 -0.527 0.000 2.265 40 L HA 0.251 4.591 4.340 0.000 0.000 0.288 40 L C -0.530 176.235 176.870 -0.175 0.000 1.058 40 L CA -0.382 54.229 54.840 -0.382 0.000 0.809 40 L CB 0.992 42.917 42.059 -0.224 0.000 1.179 40 L HN 0.800 nan 8.230 nan 0.000 0.429 41 L N 4.250 125.398 121.223 -0.125 0.000 2.286 41 L HA 0.295 4.635 4.340 0.000 0.000 0.203 41 L C 0.687 177.566 176.870 0.015 0.000 1.068 41 L CA 0.984 55.799 54.840 -0.041 0.000 0.811 41 L CB 0.049 42.088 42.059 -0.033 0.000 0.989 41 L HN 0.826 nan 8.230 nan 0.000 0.467 42 c N -3.319 115.306 118.600 0.042 0.000 3.199 42 c HA 0.785 5.355 4.570 0.000 0.000 0.339 42 c C 0.172 174.357 174.090 0.159 0.000 4.878 42 c CA -0.305 56.079 56.329 0.090 0.000 1.405 42 c CB 0.982 43.524 42.510 0.052 0.000 5.540 42 c HN 0.383 nan 8.230 nan 0.000 0.441 43 G N -0.464 108.438 108.800 0.170 0.000 2.576 43 G HA2 0.879 4.839 3.960 0.000 0.000 0.290 43 G HA3 0.879 4.839 3.960 0.000 0.000 0.290 43 G C -1.680 173.335 174.900 0.191 0.000 1.442 43 G CA 0.504 45.743 45.100 0.233 0.000 0.792 43 G HN 1.916 nan 8.290 nan 0.000 0.491 44 A N -0.714 122.234 122.820 0.213 0.000 2.522 44 A HA 0.876 5.196 4.320 0.000 0.000 0.291 44 A C -0.297 177.419 177.584 0.220 0.000 1.039 44 A CA 0.254 52.406 52.037 0.192 0.000 0.643 44 A CB 0.702 19.802 19.000 0.166 0.000 1.310 44 A HN 2.321 nan 8.150 nan 0.000 0.436 45 S N -0.415 115.407 115.700 0.204 0.000 2.608 45 S HA 0.725 5.195 4.470 0.000 0.000 0.291 45 S C -0.532 174.198 174.600 0.216 0.000 1.146 45 S CA -0.553 57.786 58.200 0.231 0.000 1.043 45 S CB 1.392 64.673 63.200 0.135 0.000 1.037 45 S HN 1.442 nan 8.310 nan 0.000 0.520 46 L N 3.427 124.805 121.223 0.259 0.000 2.287 46 L HA 0.445 4.785 4.340 0.000 0.000 0.280 46 L C 0.867 177.843 176.870 0.177 0.000 1.055 46 L CA -0.810 54.154 54.840 0.207 0.000 0.863 46 L CB 0.179 42.355 42.059 0.195 0.000 1.245 46 L HN 0.885 nan 8.230 nan 0.000 0.432 47 I N 0.797 121.458 120.570 0.151 0.000 3.111 47 I HA 0.119 4.289 4.170 0.000 0.000 0.272 47 I C 0.393 176.575 176.117 0.108 0.000 1.268 47 I CA 0.207 61.571 61.300 0.106 0.000 1.467 47 I CB -0.454 37.595 38.000 0.082 0.000 1.087 47 I HN 0.599 nan 8.210 nan 0.000 0.467 48 S N 0.252 116.034 115.700 0.136 0.000 2.608 48 S HA 0.053 4.523 4.470 0.000 0.000 0.285 48 S C 0.295 174.953 174.600 0.096 0.000 1.108 48 S CA -0.307 57.960 58.200 0.112 0.000 0.858 48 S CB 0.971 64.279 63.200 0.180 0.000 1.077 48 S HN 0.351 nan 8.310 nan 0.000 0.450 49 D N 1.681 122.102 120.400 0.036 0.000 2.220 49 D HA -0.275 4.365 4.640 0.000 0.000 0.198 49 D C 1.411 177.708 176.300 -0.005 0.000 1.001 49 D CA 1.621 55.626 54.000 0.009 0.000 0.875 49 D CB -0.161 40.634 40.800 -0.009 0.000 0.921 49 D HN 0.481 nan 8.370 nan 0.000 0.454 50 R N -0.511 119.987 120.500 -0.004 0.000 2.057 50 R HA 0.094 4.434 4.340 0.000 0.000 0.224 50 R C 0.324 176.506 176.300 -0.197 0.000 1.136 50 R CA 0.721 56.732 56.100 -0.148 0.000 0.968 50 R CB -0.232 29.954 30.300 -0.190 0.000 0.863 50 R HN 0.183 nan 8.270 nan 0.000 0.433 51 W N -0.679 120.619 121.300 -0.004 0.000 2.448 51 W HA 0.529 5.189 4.660 0.000 0.000 0.339 51 W C -0.797 175.734 176.519 0.020 0.000 1.124 51 W CA -0.778 56.566 57.345 -0.001 0.000 1.262 51 W CB 1.241 30.699 29.460 -0.004 0.000 1.251 51 W HN -0.305 nan 8.180 nan 0.000 0.597 52 V N 3.777 123.906 119.914 0.358 0.000 2.588 52 V HA 0.349 4.469 4.120 0.000 0.000 0.304 52 V C -1.074 175.157 176.094 0.227 0.000 1.042 52 V CA -1.057 61.385 62.300 0.235 0.000 0.877 52 V CB 1.557 33.481 31.823 0.168 0.000 0.996 52 V HN 0.294 nan 8.190 nan 0.000 0.425 53 L N 4.984 126.317 121.223 0.183 0.000 2.287 53 L HA 0.834 5.174 4.340 0.000 0.000 0.287 53 L C -0.099 176.868 176.870 0.162 0.000 1.022 53 L CA 0.895 55.834 54.840 0.165 0.000 0.814 53 L CB 1.377 43.519 42.059 0.140 0.000 1.217 53 L HN 0.792 nan 8.230 nan 0.000 0.420 54 T N 3.296 117.944 114.554 0.158 0.000 2.804 54 T HA 0.823 5.173 4.350 0.000 0.000 0.290 54 T C -1.085 173.683 174.700 0.114 0.000 1.099 54 T CA -0.152 62.026 62.100 0.130 0.000 1.011 54 T CB 1.460 70.388 68.868 0.099 0.000 1.291 54 T HN 0.840 nan 8.240 nan 0.000 0.523 55 A N 1.331 124.199 122.820 0.080 0.000 2.309 55 A HA 0.656 4.976 4.320 0.000 0.000 0.290 55 A C 1.518 179.065 177.584 -0.060 0.000 1.206 55 A CA 0.256 52.331 52.037 0.064 0.000 0.850 55 A CB -0.147 18.931 19.000 0.129 0.000 1.118 55 A HN 1.139 nan 8.150 nan 0.000 0.523 56 A N 2.455 125.214 122.820 -0.102 0.000 1.881 56 A HA -0.283 4.037 4.320 0.000 0.000 0.219 56 A C 1.948 179.368 177.584 -0.273 0.000 1.215 56 A CA 2.160 54.020 52.037 -0.295 0.000 0.648 56 A CB -1.332 17.226 19.000 -0.737 0.000 0.832 56 A HN 1.264 nan 8.150 nan 0.000 0.455 57 H N -1.039 117.976 119.070 -0.092 0.000 2.554 57 H HA -0.149 4.407 4.556 0.000 0.000 0.290 57 H C 1.893 177.267 175.328 0.078 0.000 1.058 57 H CA 1.469 57.593 56.048 0.128 0.000 1.224 57 H CB -0.995 28.924 29.762 0.262 0.000 1.359 57 H HN 0.447 nan 8.280 nan 0.000 0.589 58 c N 0.958 119.184 118.600 -0.624 0.000 2.440 58 c HA 0.099 4.670 4.570 0.000 0.000 0.278 58 c C 1.752 175.751 174.090 -0.152 0.000 1.295 58 c CA 0.076 56.162 56.329 -0.406 0.000 1.738 58 c CB -0.645 41.719 42.510 -0.243 0.000 1.987 58 c HN 0.373 nan 8.230 nan 0.000 0.492 59 L N -0.435 120.722 121.223 -0.110 0.000 2.440 59 L HA 0.448 4.789 4.340 0.000 0.000 0.262 59 L C 0.535 177.383 176.870 -0.037 0.000 1.072 59 L CA -0.166 54.644 54.840 -0.050 0.000 0.798 59 L CB 0.359 42.400 42.059 -0.030 0.000 1.307 59 L HN 0.038 nan 8.230 nan 0.000 0.475 60 T N -1.323 113.234 114.554 0.005 0.000 2.944 60 T HA 0.140 4.490 4.350 0.000 0.000 0.284 60 T C 1.256 175.959 174.700 0.005 0.000 1.010 60 T CA -1.117 60.987 62.100 0.008 0.000 1.025 60 T CB 0.979 69.853 68.868 0.009 0.000 1.079 60 T HN -0.055 nan 8.240 nan 0.000 0.516 61 V N 1.612 121.526 119.914 -0.000 0.000 2.546 61 V HA -0.080 4.040 4.120 0.000 0.000 0.254 61 V C 0.667 176.758 176.094 -0.005 0.000 1.076 61 V CA 1.047 63.341 62.300 -0.009 0.000 1.087 61 V CB -0.926 30.884 31.823 -0.023 0.000 0.674 61 V HN 0.090 nan 8.190 nan 0.000 0.470 62 D N 0.710 121.109 120.400 -0.001 0.000 2.676 62 D HA 0.195 4.836 4.640 0.000 0.000 0.239 62 D C 0.230 176.535 176.300 0.008 0.000 1.213 62 D CA 0.721 54.721 54.000 0.000 0.000 0.835 62 D CB 0.524 41.324 40.800 -0.000 0.000 1.009 62 D HN 0.768 nan 8.370 nan 0.000 0.479 63 D N -1.404 119.005 120.400 0.014 0.000 2.042 63 D HA 0.087 4.728 4.640 0.000 0.000 0.351 63 D C 0.326 176.652 176.300 0.044 0.000 1.053 63 D CA -0.178 53.838 54.000 0.026 0.000 0.903 63 D CB 0.740 41.552 40.800 0.021 0.000 1.749 63 D HN 0.033 nan 8.370 nan 0.000 0.537 64 L N 2.130 123.375 121.223 0.037 0.000 2.326 64 L HA 0.486 4.826 4.340 0.000 0.000 0.278 64 L C -0.467 176.436 176.870 0.054 0.000 1.092 64 L CA -0.334 54.538 54.840 0.054 0.000 0.810 64 L CB 1.338 43.421 42.059 0.039 0.000 1.153 64 L HN -0.009 nan 8.230 nan 0.000 0.439 65 L N 3.278 124.559 121.223 0.096 0.000 2.354 65 L HA 0.572 4.913 4.340 0.000 0.000 0.269 65 L C -0.828 176.098 176.870 0.093 0.000 1.005 65 L CA -0.800 54.078 54.840 0.063 0.000 0.819 65 L CB 2.816 44.890 42.059 0.025 0.000 1.311 65 L HN 0.266 nan 8.230 nan 0.000 0.423 66 V N 3.812 123.754 119.914 0.047 0.000 2.304 66 V HA 0.376 4.496 4.120 0.000 0.000 0.278 66 V C -0.090 176.025 176.094 0.035 0.000 1.018 66 V CA -0.577 61.761 62.300 0.062 0.000 0.814 66 V CB 1.339 33.192 31.823 0.050 0.000 1.021 66 V HN 0.658 nan 8.190 nan 0.000 0.440 67 R N 5.236 125.762 120.500 0.042 0.000 2.216 67 R HA 0.598 4.938 4.340 0.000 0.000 0.332 67 R C -0.712 175.601 176.300 0.021 0.000 1.056 67 R CA -0.145 55.951 56.100 -0.006 0.000 0.901 67 R CB 1.008 31.289 30.300 -0.033 0.000 1.039 67 R HN 0.581 nan 8.270 nan 0.000 0.456 68 I N 1.056 121.640 120.570 0.022 0.000 2.441 68 I HA 0.320 4.490 4.170 0.000 0.000 0.295 68 I C 1.000 177.149 176.117 0.053 0.000 0.994 68 I CA -0.427 60.908 61.300 0.059 0.000 1.144 68 I CB 2.024 40.062 38.000 0.062 0.000 1.314 68 I HN 0.875 nan 8.210 nan 0.000 0.445 69 G N 3.817 112.679 108.800 0.104 0.000 2.182 69 G HA2 -0.225 3.735 3.960 0.000 0.000 0.248 69 G HA3 -0.225 3.735 3.960 0.000 0.000 0.248 69 G C 0.089 175.053 174.900 0.106 0.000 1.042 69 G CA -0.202 44.965 45.100 0.111 0.000 0.775 69 G HN 0.625 nan 8.290 nan 0.000 0.501 70 K N -1.625 118.860 120.400 0.143 0.000 2.155 70 K HA 0.622 4.942 4.320 0.000 0.000 0.237 70 K C 1.044 177.872 176.600 0.380 0.000 1.040 70 K CA -0.421 55.928 56.287 0.104 0.000 0.912 70 K CB 0.690 33.099 32.500 -0.152 0.000 1.137 70 K HN 0.315 nan 8.250 nan 0.000 0.498 71 H N -1.322 117.896 119.070 0.246 0.000 1.719 71 H HA 0.079 4.635 4.556 0.000 0.000 0.154 71 H C -0.120 175.448 175.328 0.399 0.000 1.014 71 H CA -0.023 56.234 56.048 0.348 0.000 1.028 71 H CB 0.485 30.337 29.762 0.149 0.000 0.866 71 H HN 0.468 nan 8.280 nan 0.000 0.314 72 S N 1.060 116.968 115.700 0.347 0.000 2.585 72 S HA 0.168 4.638 4.470 0.000 0.000 0.273 72 S C 1.378 175.988 174.600 0.016 0.000 1.339 72 S CA -0.278 58.052 58.200 0.217 0.000 1.028 72 S CB 1.339 64.614 63.200 0.124 0.000 0.906 72 S HN 0.498 nan 8.310 nan 0.000 0.528 73 R N 0.909 121.408 120.500 -0.002 0.000 2.073 73 R HA -0.058 4.282 4.340 0.000 0.000 0.229 73 R C 1.790 177.946 176.300 -0.240 0.000 1.120 73 R CA 2.070 57.989 56.100 -0.301 0.000 0.967 73 R CB -0.479 29.829 30.300 0.013 0.000 0.862 73 R HN 0.885 nan 8.270 nan 0.000 0.436 74 T N -0.825 113.684 114.554 -0.076 0.000 3.151 74 T HA 0.162 4.512 4.350 0.000 0.000 0.239 74 T C 1.154 175.865 174.700 0.019 0.000 0.979 74 T CA -0.486 61.604 62.100 -0.016 0.000 1.194 74 T CB -0.151 68.722 68.868 0.009 0.000 0.982 74 T HN -0.211 nan 8.240 nan 0.000 0.428 75 R N 1.287 121.799 120.500 0.021 0.000 2.504 75 R HA -0.021 4.319 4.340 0.000 0.000 0.291 75 R C 1.051 177.370 176.300 0.032 0.000 0.974 75 R CA -0.254 55.869 56.100 0.038 0.000 1.077 75 R CB 0.454 30.771 30.300 0.028 0.000 0.926 75 R HN 0.180 nan 8.270 nan 0.000 0.407 76 Y N 4.070 124.341 120.300 -0.048 0.000 2.527 76 Y HA -0.108 4.443 4.550 0.000 0.000 0.461 76 Y C 1.150 177.011 175.900 -0.066 0.000 1.330 76 Y CA 0.236 58.294 58.100 -0.069 0.000 2.062 76 Y CB 0.573 38.989 38.460 -0.073 0.000 1.757 76 Y HN -0.077 nan 8.280 nan 0.000 0.696 77 R N 0.066 120.134 120.500 -0.721 0.000 2.502 77 R HA 0.205 4.545 4.340 0.000 0.000 0.174 77 R C 0.541 176.660 176.300 -0.302 0.000 1.201 77 R CA 0.178 56.016 56.100 -0.437 0.000 1.151 77 R CB 0.593 30.849 30.300 -0.072 0.000 1.202 77 R HN 0.245 nan 8.270 nan 0.000 0.509 78 K N 0.760 121.019 120.400 -0.236 0.000 2.478 78 K HA 0.314 4.634 4.320 0.000 0.000 0.205 78 K C 0.752 177.228 176.600 -0.206 0.000 1.033 78 K CA -0.163 56.026 56.287 -0.164 0.000 1.091 78 K CB 0.643 33.083 32.500 -0.100 0.000 0.844 78 K HN 0.097 nan 8.250 nan 0.000 0.507 79 V N 1.142 120.878 119.914 -0.296 0.000 2.735 79 V HA -0.065 4.056 4.120 0.000 0.000 0.234 79 V C 0.866 176.824 176.094 -0.225 0.000 1.121 79 V CA 0.450 62.547 62.300 -0.338 0.000 1.160 79 V CB -0.207 31.314 31.823 -0.504 0.000 0.908 79 V HN 0.455 nan 8.190 nan 0.000 0.495 80 E N 2.221 122.277 120.200 -0.240 0.000 2.384 80 E HA 0.101 4.451 4.350 0.000 0.000 0.266 80 E C -0.632 175.908 176.600 -0.100 0.000 1.012 80 E CA -0.204 56.106 56.400 -0.150 0.000 0.901 80 E CB 0.375 29.971 29.700 -0.173 0.000 0.967 80 E HN 0.196 nan 8.360 nan 0.000 0.435 81 K N 4.609 124.982 120.400 -0.045 0.000 2.432 81 K HA 0.294 4.614 4.320 0.000 0.000 0.226 81 K C 0.184 176.776 176.600 -0.013 0.000 1.057 81 K CA -0.509 55.765 56.287 -0.021 0.000 1.034 81 K CB 0.217 32.712 32.500 -0.008 0.000 1.561 81 K HN 0.611 nan 8.250 nan 0.000 0.492 82 I N 0.867 121.430 120.570 -0.012 0.000 3.366 82 I HA -0.171 3.999 4.170 0.000 0.000 0.283 82 I C 0.875 176.975 176.117 -0.029 0.000 1.290 82 I CA 1.001 62.284 61.300 -0.030 0.000 1.353 82 I CB 0.285 38.257 38.000 -0.046 0.000 1.343 82 I HN 0.453 nan 8.210 nan 0.000 0.607 83 S N 3.441 119.120 115.700 -0.035 0.000 2.597 83 S HA 0.525 4.995 4.470 0.000 0.000 0.274 83 S C -1.076 173.504 174.600 -0.034 0.000 1.132 83 S CA -0.865 57.314 58.200 -0.034 0.000 0.835 83 S CB 1.165 64.349 63.200 -0.027 0.000 1.092 83 S HN 0.460 nan 8.310 nan 0.000 0.457 84 M N 3.278 122.853 119.600 -0.042 0.000 2.598 84 M HA 0.565 5.045 4.480 0.000 0.000 0.317 84 M C -0.431 175.837 176.300 -0.053 0.000 1.201 84 M CA -0.702 54.574 55.300 -0.040 0.000 0.971 84 M CB 1.423 33.997 32.600 -0.043 0.000 1.657 84 M HN 0.556 nan 8.290 nan 0.000 0.470 85 L N -0.230 120.961 121.223 -0.054 0.000 2.751 85 L HA 0.420 4.760 4.340 0.000 0.000 0.241 85 L C 0.386 177.193 176.870 -0.105 0.000 1.146 85 L CA -0.200 54.590 54.840 -0.082 0.000 0.879 85 L CB 0.472 42.492 42.059 -0.065 0.000 1.687 85 L HN 0.754 nan 8.230 nan 0.000 0.527 86 D N -2.011 118.301 120.400 -0.146 0.000 2.618 86 D HA 0.128 4.768 4.640 0.000 0.000 0.278 86 D C -0.240 175.966 176.300 -0.157 0.000 1.203 86 D CA 0.541 54.451 54.000 -0.149 0.000 1.073 86 D CB 1.083 41.767 40.800 -0.194 0.000 1.632 86 D HN 0.071 nan 8.370 nan 0.000 0.473 87 K N 0.488 120.743 120.400 -0.242 0.000 2.469 87 K HA 0.510 4.830 4.320 0.000 0.000 0.254 87 K C -0.947 175.436 176.600 -0.360 0.000 0.939 87 K CA -0.613 55.480 56.287 -0.323 0.000 0.812 87 K CB 2.558 34.749 32.500 -0.515 0.000 1.301 87 K HN 0.098 nan 8.250 nan 0.000 0.433 88 I N 3.025 123.424 120.570 -0.286 0.000 2.418 88 I HA 0.294 4.464 4.170 0.000 0.000 0.287 88 I C -1.211 174.904 176.117 -0.003 0.000 1.008 88 I CA -0.899 60.330 61.300 -0.119 0.000 1.104 88 I CB 1.040 39.040 38.000 0.001 0.000 1.264 88 I HN 0.339 nan 8.210 nan 0.000 0.438 89 Y N 6.720 127.131 120.300 0.185 0.000 2.350 89 Y HA 0.574 5.124 4.550 0.000 0.000 0.338 89 Y C 0.136 176.234 175.900 0.329 0.000 0.961 89 Y CA -1.537 56.689 58.100 0.211 0.000 1.100 89 Y CB 1.615 40.147 38.460 0.119 0.000 1.179 89 Y HN 0.355 nan 8.280 nan 0.000 0.454 90 I N 0.513 121.360 120.570 0.461 0.000 2.693 90 I HA 0.326 4.497 4.170 0.000 0.000 0.303 90 I C -0.339 175.942 176.117 0.273 0.000 1.025 90 I CA -0.853 60.627 61.300 0.300 0.000 1.086 90 I CB 0.676 38.737 38.000 0.102 0.000 1.268 90 I HN -0.023 nan 8.210 nan 0.000 0.440 91 H N 6.685 125.633 119.070 -0.204 0.000 3.034 91 H HA 0.147 4.703 4.556 0.000 0.000 0.324 91 H C -1.172 174.119 175.328 -0.061 0.000 1.015 91 H CA -1.100 54.659 56.048 -0.481 0.000 1.429 91 H CB 0.720 30.013 29.762 -0.782 0.000 1.429 91 H HN 0.234 nan 8.280 nan 0.000 0.585 92 P HA -0.084 nan 4.420 nan 0.000 0.218 92 P C 0.534 177.980 177.300 0.244 0.000 1.148 92 P CA 1.448 64.653 63.100 0.175 0.000 0.822 92 P CB 0.234 31.989 31.700 0.091 0.000 0.784 93 R N -0.608 120.118 120.500 0.376 0.000 3.081 93 R HA 0.170 4.510 4.340 0.000 0.000 0.280 93 R C 0.081 176.422 176.300 0.067 0.000 1.372 93 R CA -0.468 55.715 56.100 0.138 0.000 1.242 93 R CB -0.551 29.769 30.300 0.032 0.000 1.316 93 R HN 0.097 nan 8.270 nan 0.000 0.585 94 Y N 2.294 122.619 120.300 0.042 0.000 2.584 94 Y HA 0.056 4.606 4.550 0.000 0.000 0.351 94 Y C -0.189 175.750 175.900 0.065 0.000 1.030 94 Y CA -2.152 55.977 58.100 0.048 0.000 1.332 94 Y CB -0.148 38.401 38.460 0.148 0.000 1.148 94 Y HN -0.220 nan 8.280 nan 0.000 0.528 95 N N 8.014 126.567 118.700 -0.245 0.000 3.188 95 N HA -0.008 4.732 4.740 0.000 0.000 0.279 95 N C 0.352 175.531 175.510 -0.553 0.000 1.213 95 N CA -0.356 52.444 53.050 -0.418 0.000 1.138 95 N CB -0.224 38.090 38.487 -0.289 0.000 1.417 95 N HN 0.836 nan 8.380 nan 0.000 0.526 96 W N 2.438 123.206 121.300 -0.887 0.000 3.304 96 W HA 0.034 4.694 4.660 0.000 0.000 0.273 96 W C 0.587 176.898 176.519 -0.347 0.000 1.340 96 W CA -0.425 56.512 57.345 -0.681 0.000 1.496 96 W CB -1.049 28.015 29.460 -0.661 0.000 1.043 96 W HN 0.337 nan 8.180 nan 0.000 0.741 97 E N 2.228 122.185 120.200 -0.405 0.000 2.813 97 E HA -0.362 3.988 4.350 0.000 0.000 0.233 97 E C 1.077 177.471 176.600 -0.343 0.000 0.922 97 E CA 2.650 58.856 56.400 -0.323 0.000 1.351 97 E CB -0.907 28.618 29.700 -0.292 0.000 1.349 97 E HN 0.380 nan 8.360 nan 0.000 0.485 98 N N 0.029 118.510 118.700 -0.366 0.000 2.517 98 N HA 0.113 4.853 4.740 0.000 0.000 0.285 98 N C -0.271 174.964 175.510 -0.458 0.000 1.528 98 N CA -0.036 52.716 53.050 -0.497 0.000 0.892 98 N CB -0.057 38.150 38.487 -0.467 0.000 1.356 98 N HN 0.347 nan 8.380 nan 0.000 0.495 99 L N -0.527 120.511 121.223 -0.308 0.000 3.742 99 L HA -0.245 4.095 4.340 0.000 0.000 0.431 99 L C -0.440 176.435 176.870 0.009 0.000 1.220 99 L CA 0.660 55.442 54.840 -0.097 0.000 0.863 99 L CB -1.567 40.453 42.059 -0.066 0.000 1.751 99 L HN 0.281 nan 8.230 nan 0.000 0.922 100 D N 1.264 121.625 120.400 -0.065 0.000 2.424 100 D HA 0.245 4.885 4.640 0.000 0.000 0.244 100 D C 0.829 177.152 176.300 0.038 0.000 1.134 100 D CA 0.215 54.197 54.000 -0.030 0.000 0.881 100 D CB 0.454 41.195 40.800 -0.098 0.000 1.191 100 D HN 0.214 nan 8.370 nan 0.000 0.445 101 R N 2.003 122.501 120.500 -0.004 0.000 3.201 101 R HA -0.171 4.170 4.340 0.000 0.000 0.254 101 R C -0.694 175.635 176.300 0.048 0.000 0.978 101 R CA 0.413 56.457 56.100 -0.094 0.000 0.661 101 R CB -1.405 28.626 30.300 -0.449 0.000 1.170 101 R HN 0.473 nan 8.270 nan 0.000 0.430 102 D N 1.441 121.922 120.400 0.134 0.000 2.688 102 D HA 0.194 4.834 4.640 0.000 0.000 0.228 102 D C -0.182 176.142 176.300 0.039 0.000 1.116 102 D CA 0.246 54.322 54.000 0.127 0.000 1.023 102 D CB 0.088 41.068 40.800 0.299 0.000 1.100 102 D HN 0.366 nan 8.370 nan 0.000 0.487 103 I N 0.625 121.156 120.570 -0.064 0.000 2.730 103 I HA 0.638 4.808 4.170 0.000 0.000 0.298 103 I C -1.700 174.451 176.117 0.057 0.000 1.089 103 I CA -0.581 60.741 61.300 0.036 0.000 1.041 103 I CB 1.975 40.019 38.000 0.073 0.000 1.235 103 I HN 0.159 nan 8.210 nan 0.000 0.423 104 A N 7.164 130.125 122.820 0.235 0.000 2.589 104 A HA 0.686 5.006 4.320 0.000 0.000 0.296 104 A C -2.063 175.718 177.584 0.328 0.000 1.062 104 A CA -0.524 51.714 52.037 0.334 0.000 0.686 104 A CB 1.566 20.648 19.000 0.137 0.000 1.282 104 A HN 0.630 nan 8.150 nan 0.000 0.404 105 L N 1.959 123.375 121.223 0.322 0.000 2.322 105 L HA 0.559 4.899 4.340 0.000 0.000 0.281 105 L C -1.040 175.979 176.870 0.248 0.000 1.014 105 L CA -0.555 54.406 54.840 0.201 0.000 0.815 105 L CB 1.544 43.556 42.059 -0.077 0.000 1.247 105 L HN 0.631 nan 8.230 nan 0.000 0.421 106 L N 4.314 125.709 121.223 0.287 0.000 2.316 106 L HA 0.444 4.784 4.340 0.000 0.000 0.280 106 L C -0.115 176.846 176.870 0.152 0.000 1.006 106 L CA -0.479 54.459 54.840 0.163 0.000 0.836 106 L CB 1.569 43.689 42.059 0.101 0.000 1.221 106 L HN 0.492 nan 8.230 nan 0.000 0.418 107 K N 4.654 124.964 120.400 -0.151 0.000 2.284 107 K HA 0.166 4.486 4.320 0.000 0.000 0.287 107 K C -0.228 176.141 176.600 -0.386 0.000 1.081 107 K CA -0.528 55.365 56.287 -0.657 0.000 0.910 107 K CB 0.584 32.342 32.500 -1.236 0.000 1.088 107 K HN 0.038 nan 8.250 nan 0.000 0.478 108 L N 4.631 125.673 121.223 -0.302 0.000 2.485 108 L HA 0.098 4.438 4.340 0.000 0.000 0.275 108 L C 1.502 178.242 176.870 -0.216 0.000 1.207 108 L CA -0.020 54.709 54.840 -0.186 0.000 0.855 108 L CB 0.360 42.346 42.059 -0.122 0.000 1.114 108 L HN 0.218 nan 8.230 nan 0.000 0.485 109 K N 2.688 122.998 120.400 -0.150 0.000 2.026 109 K HA -0.024 4.296 4.320 0.000 0.000 0.208 109 K C 1.055 177.583 176.600 -0.121 0.000 1.048 109 K CA 1.170 57.377 56.287 -0.133 0.000 0.929 109 K CB 0.302 32.746 32.500 -0.093 0.000 0.713 109 K HN 0.484 nan 8.250 nan 0.000 0.439 110 R N 1.652 122.092 120.500 -0.100 0.000 2.409 110 R HA 0.429 4.770 4.340 0.000 0.000 0.313 110 R C -2.571 173.683 176.300 -0.078 0.000 0.953 110 R CA -2.014 54.037 56.100 -0.082 0.000 0.849 110 R CB 0.711 30.976 30.300 -0.058 0.000 1.171 110 R HN -0.042 nan 8.270 nan 0.000 0.458 111 P HA -0.121 nan 4.420 nan 0.000 0.257 111 P C 0.202 177.478 177.300 -0.040 0.000 1.162 111 P CA 0.404 63.465 63.100 -0.064 0.000 0.762 111 P CB 0.250 31.919 31.700 -0.052 0.000 0.753 112 I N 2.454 123.006 120.570 -0.031 0.000 2.872 112 I HA -0.095 4.075 4.170 0.000 0.000 0.291 112 I C 1.187 177.299 176.117 -0.008 0.000 1.216 112 I CA 0.405 61.696 61.300 -0.015 0.000 1.424 112 I CB -0.323 37.676 38.000 -0.001 0.000 1.351 112 I HN 0.417 nan 8.210 nan 0.000 0.592 113 E N 5.902 126.101 120.200 -0.001 0.000 1.941 113 E HA 0.266 4.616 4.350 0.000 0.000 0.275 113 E C -0.552 176.059 176.600 0.017 0.000 1.113 113 E CA -0.298 56.106 56.400 0.006 0.000 0.878 113 E CB -0.116 29.588 29.700 0.006 0.000 1.070 113 E HN 0.378 nan 8.360 nan 0.000 0.399 114 L N 3.492 124.723 121.223 0.014 0.000 2.543 114 L HA 0.055 4.395 4.340 0.000 0.000 0.285 114 L C 0.322 177.228 176.870 0.061 0.000 1.236 114 L CA 0.590 55.444 54.840 0.024 0.000 0.871 114 L CB 0.072 42.131 42.059 0.000 0.000 1.121 114 L HN 0.705 nan 8.230 nan 0.000 0.501 115 S N -0.378 115.378 115.700 0.093 0.000 2.661 115 S HA 0.215 4.685 4.470 0.000 0.000 0.268 115 S C -0.000 174.670 174.600 0.118 0.000 1.162 115 S CA -0.934 57.331 58.200 0.107 0.000 0.817 115 S CB 1.092 64.355 63.200 0.106 0.000 1.141 115 S HN 0.522 nan 8.310 nan 0.000 0.477 116 D N -0.149 120.308 120.400 0.095 0.000 2.280 116 D HA -0.049 4.592 4.640 0.000 0.000 0.206 116 D C 0.606 176.757 176.300 -0.249 0.000 0.988 116 D CA 1.805 55.768 54.000 -0.061 0.000 0.886 116 D CB -0.261 40.486 40.800 -0.088 0.000 0.914 116 D HN 0.580 nan 8.370 nan 0.000 0.473 117 Y N -1.300 118.989 120.300 -0.018 0.000 2.467 117 Y HA 0.309 4.860 4.550 0.000 0.000 0.259 117 Y C 0.405 176.287 175.900 -0.031 0.000 1.084 117 Y CA -0.475 57.601 58.100 -0.041 0.000 1.275 117 Y CB 0.734 39.170 38.460 -0.040 0.000 1.208 117 Y HN -0.199 nan 8.280 nan 0.000 0.511 118 I N 1.375 122.036 120.570 0.152 0.000 2.337 118 I HA 0.226 4.396 4.170 0.000 0.000 0.285 118 I C -0.537 175.640 176.117 0.100 0.000 1.041 118 I CA -0.269 61.089 61.300 0.098 0.000 1.199 118 I CB 0.238 38.283 38.000 0.076 0.000 1.370 118 I HN 0.100 nan 8.210 nan 0.000 0.470 119 H N 7.467 126.558 119.070 0.035 0.000 2.954 119 H HA 0.441 4.997 4.556 0.000 0.000 0.361 119 H C -2.931 172.540 175.328 0.239 0.000 1.122 119 H CA -1.714 54.388 56.048 0.089 0.000 1.217 119 H CB 3.204 32.990 29.762 0.040 0.000 1.776 119 H HN 0.215 nan 8.280 nan 0.000 0.533 120 P HA 0.034 nan 4.420 nan 0.000 0.274 120 P C 0.164 177.708 177.300 0.405 0.000 1.231 120 P CA -0.191 63.022 63.100 0.188 0.000 0.790 120 P CB 1.786 33.471 31.700 -0.025 0.000 0.951 121 V N 0.403 120.407 119.914 0.151 0.000 3.882 121 V HA 0.472 4.592 4.120 0.000 0.000 0.271 121 V C 0.265 176.261 176.094 -0.163 0.000 1.026 121 V CA -0.231 61.915 62.300 -0.258 0.000 0.841 121 V CB -0.191 31.247 31.823 -0.641 0.000 1.206 121 V HN 0.600 nan 8.190 nan 0.000 0.404 122 C N 0.635 119.758 119.300 -0.296 0.000 2.446 122 C HA 0.593 5.053 4.460 0.000 0.000 0.329 122 C C -0.116 174.830 174.990 -0.073 0.000 1.166 122 C CA -0.702 58.158 59.018 -0.264 0.000 1.341 122 C CB 0.193 27.510 27.740 -0.705 0.000 1.970 122 C HN 0.729 nan 8.230 nan 0.000 0.452 123 L N 5.841 127.100 121.223 0.060 0.000 2.456 123 L HA 0.293 4.633 4.340 0.000 0.000 0.272 123 L C -1.559 175.497 176.870 0.310 0.000 1.189 123 L CA -0.786 54.147 54.840 0.155 0.000 0.846 123 L CB 0.656 42.785 42.059 0.117 0.000 1.111 123 L HN 0.447 nan 8.230 nan 0.000 0.475 124 P HA 0.136 nan 4.420 nan 0.000 0.276 124 P C -1.661 175.793 177.300 0.257 0.000 1.244 124 P CA -0.417 62.814 63.100 0.219 0.000 0.801 124 P CB 1.056 32.783 31.700 0.046 0.000 1.006 125 D N 0.065 120.513 120.400 0.080 0.000 2.523 125 D HA 0.217 4.857 4.640 0.000 0.000 0.236 125 D C 0.691 176.910 176.300 -0.136 0.000 1.094 125 D CA -0.834 53.272 54.000 0.177 0.000 0.942 125 D CB 1.881 42.748 40.800 0.110 0.000 1.447 125 D HN 0.075 nan 8.370 nan 0.000 0.479 126 K N -0.214 120.180 120.400 -0.009 0.000 2.071 126 K HA -0.288 4.032 4.320 0.000 0.000 0.217 126 K C 2.049 178.492 176.600 -0.262 0.000 1.054 126 K CA 2.109 58.251 56.287 -0.241 0.000 0.937 126 K CB -0.046 32.498 32.500 0.074 0.000 0.719 126 K HN 0.418 nan 8.250 nan 0.000 0.454 127 Q N 0.437 120.149 119.800 -0.146 0.000 1.975 127 Q HA -0.107 4.233 4.340 0.000 0.000 0.205 127 Q C -0.106 175.753 176.000 -0.236 0.000 0.990 127 Q CA 1.746 57.459 55.803 -0.149 0.000 0.845 127 Q CB -0.417 28.266 28.738 -0.092 0.000 0.913 127 Q HN 0.296 nan 8.270 nan 0.000 0.420 128 T N 2.223 116.598 114.554 -0.299 0.000 2.750 128 T HA 0.090 4.440 4.350 0.000 0.000 0.277 128 T C 0.898 175.327 174.700 -0.452 0.000 0.996 128 T CA 0.861 62.685 62.100 -0.460 0.000 1.195 128 T CB -0.014 68.376 68.868 -0.797 0.000 0.963 128 T HN 0.490 nan 8.240 nan 0.000 0.516 129 L N 0.539 121.648 121.223 -0.190 0.000 2.058 129 L HA -0.147 4.193 4.340 0.000 0.000 0.485 129 L C -0.041 176.798 176.870 -0.051 0.000 0.735 129 L CA 0.472 55.242 54.840 -0.116 0.000 2.852 129 L CB -0.811 41.113 42.059 -0.225 0.000 0.918 129 L HN 0.145 nan 8.230 nan 0.000 0.669 130 L N 3.686 124.698 121.223 -0.352 0.000 2.480 130 L HA 0.263 4.603 4.340 0.000 0.000 0.243 130 L C -0.900 175.683 176.870 -0.478 0.000 1.315 130 L CA -0.287 54.335 54.840 -0.363 0.000 1.231 130 L CB -0.747 41.105 42.059 -0.344 0.000 1.444 130 L HN -0.298 nan 8.230 nan 0.000 0.409 131 H N 1.703 120.710 119.070 -0.105 0.000 2.589 131 H HA 0.276 4.832 4.556 0.000 0.000 0.351 131 H C -0.149 174.919 175.328 -0.434 0.000 1.074 131 H CA -1.479 54.346 56.048 -0.372 0.000 1.203 131 H CB 1.372 30.719 29.762 -0.691 0.000 1.558 131 H HN -0.162 nan 8.280 nan 0.000 0.522 132 A N 1.283 123.999 122.820 -0.173 0.000 2.511 132 A HA 0.445 4.765 4.320 0.000 0.000 0.242 132 A C 1.372 178.841 177.584 -0.192 0.000 1.069 132 A CA 1.068 53.019 52.037 -0.142 0.000 0.763 132 A CB -0.310 18.628 19.000 -0.104 0.000 1.001 132 A HN 1.060 nan 8.150 nan 0.000 0.498 133 G N 1.247 109.996 108.800 -0.086 0.000 2.491 133 G HA2 -0.153 3.807 3.960 0.000 0.000 0.203 133 G HA3 -0.153 3.807 3.960 0.000 0.000 0.203 133 G C 0.059 175.028 174.900 0.114 0.000 1.052 133 G CA -0.149 44.931 45.100 -0.033 0.000 0.675 133 G HN 0.650 nan 8.290 nan 0.000 0.504 134 F N 3.748 123.706 119.950 0.013 0.000 2.578 134 F HA 0.414 4.941 4.527 0.000 0.000 0.381 134 F C 1.384 177.193 175.800 0.015 0.000 1.069 134 F CA -0.345 57.660 58.000 0.008 0.000 1.231 134 F CB 0.460 39.457 39.000 -0.004 0.000 1.086 134 F HN 0.120 nan 8.300 nan 0.000 0.564 135 K N 1.675 122.184 120.400 0.183 0.000 2.102 135 K HA 0.697 5.017 4.320 0.000 0.000 0.244 135 K C 0.457 177.083 176.600 0.044 0.000 1.021 135 K CA -0.522 55.822 56.287 0.095 0.000 0.913 135 K CB 0.946 33.483 32.500 0.061 0.000 1.062 135 K HN 0.790 nan 8.250 nan 0.000 0.485 136 G N 0.119 108.873 108.800 -0.076 0.000 2.684 136 G HA2 0.457 4.417 3.960 0.000 0.000 0.290 136 G HA3 0.457 4.417 3.960 0.000 0.000 0.290 136 G C -1.715 172.886 174.900 -0.498 0.000 1.425 136 G CA -0.734 44.108 45.100 -0.431 0.000 0.822 136 G HN 0.473 nan 8.290 nan 0.000 0.482 137 R N 0.204 120.372 120.500 -0.553 0.000 2.393 137 R HA 0.649 4.989 4.340 0.000 0.000 0.315 137 R C -1.541 174.530 176.300 -0.381 0.000 0.952 137 R CA -0.436 55.472 56.100 -0.319 0.000 0.842 137 R CB 1.898 32.126 30.300 -0.120 0.000 1.163 137 R HN 0.320 nan 8.270 nan 0.000 0.450 138 V N 3.949 123.717 119.914 -0.244 0.000 2.448 138 V HA 0.480 4.600 4.120 0.000 0.000 0.295 138 V C -0.573 175.466 176.094 -0.093 0.000 1.025 138 V CA -0.476 61.746 62.300 -0.130 0.000 0.859 138 V CB 2.025 33.835 31.823 -0.023 0.000 0.988 138 V HN 0.976 nan 8.190 nan 0.000 0.431 139 T N 1.320 115.818 114.554 -0.093 0.000 2.928 139 T HA 0.862 5.212 4.350 0.000 0.000 0.296 139 T C -0.224 174.351 174.700 -0.207 0.000 1.000 139 T CA -0.482 61.511 62.100 -0.177 0.000 0.989 139 T CB 1.743 70.478 68.868 -0.222 0.000 1.005 139 T HN 1.069 nan 8.240 nan 0.000 0.442 140 G N 0.662 109.294 108.800 -0.279 0.000 2.660 140 G HA2 0.514 4.474 3.960 0.000 0.000 0.290 140 G HA3 0.514 4.474 3.960 0.000 0.000 0.290 140 G C -0.899 173.795 174.900 -0.344 0.000 1.432 140 G CA -0.871 44.079 45.100 -0.250 0.000 0.807 140 G HN 0.645 nan 8.290 nan 0.000 0.485 141 W N 1.730 123.035 121.300 0.009 0.000 3.305 141 W HA 0.153 4.813 4.660 0.000 0.000 0.392 141 W C 0.766 177.282 176.519 -0.005 0.000 1.121 141 W CA -1.063 56.275 57.345 -0.011 0.000 1.909 141 W CB 0.273 29.728 29.460 -0.009 0.000 1.065 141 W HN 0.150 nan 8.180 nan 0.000 0.714 142 G N 0.899 109.778 108.800 0.132 0.000 2.651 142 G HA2 -0.020 3.940 3.960 0.000 0.000 0.260 142 G HA3 -0.020 3.940 3.960 0.000 0.000 0.260 142 G C -0.252 174.681 174.900 0.054 0.000 1.216 142 G CA -0.722 44.441 45.100 0.106 0.000 0.913 142 G HN -0.327 nan 8.290 nan 0.000 0.535 143 N N -0.859 117.866 118.700 0.041 0.000 2.344 143 N HA 0.082 4.822 4.740 0.000 0.000 0.236 143 N C 1.418 176.907 175.510 -0.035 0.000 1.279 143 N CA -0.002 53.027 53.050 -0.036 0.000 0.882 143 N CB 0.732 39.212 38.487 -0.011 0.000 1.110 143 N HN 0.517 nan 8.380 nan 0.000 0.436 144 R N 0.164 120.601 120.500 -0.105 0.000 2.210 144 R HA 0.178 4.518 4.340 0.000 0.000 0.203 144 R C 0.041 176.335 176.300 -0.011 0.000 1.010 144 R CA 0.578 56.641 56.100 -0.061 0.000 1.008 144 R CB 0.282 30.528 30.300 -0.091 0.000 0.923 144 R HN 0.393 nan 8.270 nan 0.000 0.469 145 R N -0.307 120.199 120.500 0.009 0.000 2.808 145 R HA 0.150 4.490 4.340 0.000 0.000 0.272 145 R C 0.194 176.691 176.300 0.329 0.000 0.995 145 R CA -0.544 55.651 56.100 0.158 0.000 0.917 145 R CB 1.220 31.648 30.300 0.212 0.000 1.217 145 R HN -0.035 nan 8.270 nan 0.000 0.471 146 E N 0.696 121.061 120.200 0.275 0.000 2.046 146 E HA -0.076 4.274 4.350 0.000 0.000 0.190 146 E C -0.180 176.570 176.600 0.251 0.000 0.982 146 E CA 1.434 57.975 56.400 0.236 0.000 0.800 146 E CB 0.420 30.197 29.700 0.128 0.000 0.756 146 E HN 0.671 nan 8.360 nan 0.000 0.449 147 T N -2.434 112.264 114.554 0.240 0.000 2.864 147 T HA 0.249 4.599 4.350 0.000 0.000 0.299 147 T C -1.631 173.209 174.700 0.234 0.000 1.166 147 T CA -0.959 61.105 62.100 -0.061 0.000 1.007 147 T CB 0.836 69.630 68.868 -0.124 0.000 1.219 147 T HN 0.096 nan 8.240 nan 0.000 0.506 148 W N -1.293 120.018 121.300 0.017 0.000 3.033 148 W HA 0.448 5.108 4.660 0.000 0.000 0.398 148 W C -1.321 175.206 176.519 0.014 0.000 1.372 148 W CA -0.551 56.803 57.345 0.015 0.000 1.509 148 W CB 0.044 29.514 29.460 0.017 0.000 1.346 148 W HN -0.082 nan 8.180 nan 0.000 0.653 149 E N 2.058 122.202 120.200 -0.093 0.000 2.328 149 E HA -0.002 4.348 4.350 0.000 0.000 0.265 149 E C 1.249 177.716 176.600 -0.222 0.000 1.057 149 E CA -0.242 56.074 56.400 -0.140 0.000 0.916 149 E CB 0.867 30.515 29.700 -0.086 0.000 0.993 149 E HN 0.157 nan 8.360 nan 0.000 0.446 150 V N 6.248 125.927 119.914 -0.391 0.000 2.256 150 V HA -0.129 3.991 4.120 0.000 0.000 0.240 150 V C 1.380 177.275 176.094 -0.332 0.000 1.036 150 V CA 1.271 63.243 62.300 -0.545 0.000 1.008 150 V CB -0.490 30.584 31.823 -1.248 0.000 0.648 150 V HN 0.203 nan 8.190 nan 0.000 0.453 151 Q N 2.682 122.324 119.800 -0.264 0.000 2.293 151 Q HA 0.316 4.656 4.340 0.000 0.000 0.263 151 Q C -1.882 174.083 176.000 -0.059 0.000 1.002 151 Q CA -1.454 54.276 55.803 -0.121 0.000 0.910 151 Q CB 0.058 28.751 28.738 -0.076 0.000 1.185 151 Q HN 0.188 nan 8.270 nan 0.000 0.401 152 P HA -0.032 nan 4.420 nan 0.000 0.269 152 P C 1.411 178.749 177.300 0.065 0.000 1.209 152 P CA -0.208 62.901 63.100 0.015 0.000 0.776 152 P CB 0.992 32.702 31.700 0.016 0.000 0.876 153 S N 3.087 118.818 115.700 0.051 0.000 2.345 153 S HA 0.024 4.494 4.470 0.000 0.000 0.219 153 S C 1.124 175.803 174.600 0.132 0.000 1.031 153 S CA 0.632 58.877 58.200 0.074 0.000 0.984 153 S CB -0.549 62.685 63.200 0.056 0.000 0.874 153 S HN 0.313 nan 8.310 nan 0.000 0.451 154 V N -1.818 118.160 119.914 0.106 0.000 3.181 154 V HA 0.488 4.608 4.120 0.000 0.000 0.314 154 V C 0.083 176.151 176.094 -0.042 0.000 1.173 154 V CA -1.673 60.687 62.300 0.101 0.000 1.052 154 V CB 0.522 32.301 31.823 -0.073 0.000 1.123 154 V HN -0.475 nan 8.190 nan 0.000 0.454 155 L N 1.660 122.729 121.223 -0.256 0.000 2.536 155 L HA 0.239 4.579 4.340 0.000 0.000 0.294 155 L C 0.120 176.682 176.870 -0.515 0.000 1.257 155 L CA 1.308 55.660 54.840 -0.813 0.000 0.850 155 L CB -0.157 41.424 42.059 -0.797 0.000 1.105 155 L HN 0.871 nan 8.230 nan 0.000 0.517 156 Q N 2.614 122.116 119.800 -0.497 0.000 2.387 156 Q HA 0.653 4.993 4.340 0.000 0.000 0.273 156 Q C -1.296 174.558 176.000 -0.244 0.000 1.089 156 Q CA -0.537 55.099 55.803 -0.278 0.000 0.824 156 Q CB 2.208 30.827 28.738 -0.198 0.000 1.367 156 Q HN 0.584 nan 8.270 nan 0.000 0.443 157 V N 0.625 120.445 119.914 -0.158 0.000 3.078 157 V HA 0.849 4.969 4.120 0.000 0.000 0.311 157 V C -1.638 174.416 176.094 -0.066 0.000 1.138 157 V CA -0.680 61.544 62.300 -0.127 0.000 1.007 157 V CB 2.461 34.206 31.823 -0.130 0.000 1.045 157 V HN 0.504 nan 8.190 nan 0.000 0.432 158 V N 4.858 124.744 119.914 -0.047 0.000 2.809 158 V HA 0.508 4.629 4.120 0.000 0.000 0.290 158 V C -1.274 174.824 176.094 0.006 0.000 1.305 158 V CA -0.638 61.666 62.300 0.006 0.000 0.939 158 V CB 2.287 34.133 31.823 0.039 0.000 1.081 158 V HN 1.074 nan 8.190 nan 0.000 0.439 159 N N 7.012 125.737 118.700 0.041 0.000 2.420 159 N HA 0.632 5.373 4.740 0.000 0.000 0.249 159 N C -0.861 174.701 175.510 0.087 0.000 1.033 159 N CA -0.231 52.835 53.050 0.026 0.000 0.944 159 N CB 1.139 39.660 38.487 0.057 0.000 1.113 159 N HN 0.579 nan 8.380 nan 0.000 0.502 160 L N 3.611 124.853 121.223 0.032 0.000 2.317 160 L HA 0.608 4.948 4.340 0.000 0.000 0.281 160 L C -2.077 174.804 176.870 0.018 0.000 1.024 160 L CA -2.113 52.751 54.840 0.039 0.000 0.810 160 L CB 1.866 44.021 42.059 0.160 0.000 1.240 160 L HN 0.316 nan 8.230 nan 0.000 0.427 161 P HA 0.233 nan 4.420 nan 0.000 0.282 161 P C -0.927 176.408 177.300 0.057 0.000 1.249 161 P CA -0.498 62.576 63.100 -0.043 0.000 0.806 161 P CB 1.202 32.789 31.700 -0.189 0.000 0.984 162 L N 2.177 123.478 121.223 0.131 0.000 2.397 162 L HA 0.338 4.678 4.340 0.000 0.000 0.271 162 L C 1.026 177.897 176.870 0.001 0.000 1.148 162 L CA -0.690 54.218 54.840 0.112 0.000 0.825 162 L CB 0.646 42.743 42.059 0.064 0.000 1.117 162 L HN 0.238 nan 8.230 nan 0.000 0.456 163 V N -0.155 119.729 119.914 -0.049 0.000 2.994 163 V HA 0.372 4.492 4.120 0.000 0.000 0.318 163 V C 0.182 176.195 176.094 -0.136 0.000 1.085 163 V CA -1.651 60.564 62.300 -0.141 0.000 0.998 163 V CB 0.260 31.879 31.823 -0.340 0.000 1.063 163 V HN -0.040 nan 8.190 nan 0.000 0.447 164 E N 2.147 122.266 120.200 -0.135 0.000 2.414 164 E HA 0.137 4.488 4.350 0.000 0.000 0.263 164 E C 0.799 177.334 176.600 -0.108 0.000 1.000 164 E CA 0.057 56.397 56.400 -0.101 0.000 0.914 164 E CB 0.388 30.037 29.700 -0.086 0.000 0.948 164 E HN -0.014 nan 8.360 nan 0.000 0.444 165 R N 3.774 124.239 120.500 -0.058 0.000 2.103 165 R HA -0.138 4.202 4.340 0.000 0.000 0.242 165 R C -0.740 175.541 176.300 -0.032 0.000 1.142 165 R CA 1.535 57.617 56.100 -0.031 0.000 0.960 165 R CB -1.223 29.081 30.300 0.008 0.000 0.858 165 R HN 0.541 nan 8.270 nan 0.000 0.439 166 P HA -0.107 nan 4.420 nan 0.000 0.220 166 P C 1.242 178.523 177.300 -0.032 0.000 1.144 166 P CA 1.199 64.287 63.100 -0.020 0.000 0.800 166 P CB 0.014 31.703 31.700 -0.019 0.000 0.772 167 V N -0.661 119.203 119.914 -0.085 0.000 2.535 167 V HA -0.151 3.970 4.120 0.000 0.000 0.246 167 V C 2.806 178.802 176.094 -0.164 0.000 1.045 167 V CA 1.565 63.789 62.300 -0.128 0.000 1.058 167 V CB -1.400 30.295 31.823 -0.213 0.000 0.689 167 V HN 0.159 nan 8.190 nan 0.000 0.461 168 c N 0.125 118.606 118.600 -0.200 0.000 2.436 168 c HA -0.102 4.469 4.570 0.000 0.000 0.277 168 c C 2.803 176.975 174.090 0.138 0.000 1.241 168 c CA 0.472 56.726 56.329 -0.125 0.000 1.721 168 c CB -0.932 41.495 42.510 -0.137 0.000 2.043 168 c HN 0.459 nan 8.230 nan 0.000 0.472 169 K N 1.706 122.172 120.400 0.111 0.000 2.044 169 K HA -0.145 4.175 4.320 0.000 0.000 0.210 169 K C 1.969 178.634 176.600 0.108 0.000 1.049 169 K CA 1.880 58.242 56.287 0.125 0.000 0.927 169 K CB -0.778 31.765 32.500 0.070 0.000 0.713 169 K HN 0.523 nan 8.250 nan 0.000 0.443 170 A N 1.297 124.162 122.820 0.074 0.000 2.252 170 A HA -0.022 4.298 4.320 0.000 0.000 0.207 170 A C 1.693 179.340 177.584 0.104 0.000 1.194 170 A CA 1.048 53.127 52.037 0.071 0.000 0.809 170 A CB -0.318 18.709 19.000 0.045 0.000 0.814 170 A HN 0.359 nan 8.150 nan 0.000 0.482 171 S N -2.476 113.317 115.700 0.155 0.000 2.559 171 S HA 0.313 4.783 4.470 0.000 0.000 0.226 171 S C 0.348 175.081 174.600 0.222 0.000 1.000 171 S CA 0.369 58.694 58.200 0.209 0.000 0.948 171 S CB 0.066 63.454 63.200 0.313 0.000 0.870 171 S HN 0.315 nan 8.310 nan 0.000 0.497 172 T N 1.616 116.292 114.554 0.203 0.000 2.982 172 T HA 0.384 4.734 4.350 0.000 0.000 0.321 172 T C 0.691 175.456 174.700 0.108 0.000 1.229 172 T CA -0.775 61.437 62.100 0.186 0.000 1.044 172 T CB 1.340 70.380 68.868 0.287 0.000 1.184 172 T HN 0.161 nan 8.240 nan 0.000 0.477 173 R N 3.311 123.850 120.500 0.066 0.000 2.115 173 R HA 0.105 4.445 4.340 0.000 0.000 0.230 173 R C 1.114 177.402 176.300 -0.020 0.000 1.111 173 R CA 0.595 56.706 56.100 0.018 0.000 0.976 173 R CB -1.203 29.099 30.300 0.003 0.000 0.870 173 R HN 0.650 nan 8.270 nan 0.000 0.445 174 I N 2.559 123.102 120.570 -0.044 0.000 2.932 174 I HA -0.094 4.076 4.170 0.000 0.000 0.295 174 I C 1.185 177.220 176.117 -0.137 0.000 1.227 174 I CA 0.108 61.312 61.300 -0.159 0.000 1.429 174 I CB 0.270 38.068 38.000 -0.337 0.000 1.339 174 I HN 0.125 nan 8.210 nan 0.000 0.589 175 R N 5.645 126.035 120.500 -0.184 0.000 2.590 175 R HA 0.293 4.633 4.340 0.000 0.000 0.274 175 R C -0.943 175.286 176.300 -0.118 0.000 1.061 175 R CA -0.251 55.771 56.100 -0.130 0.000 1.081 175 R CB 0.473 30.687 30.300 -0.143 0.000 0.984 175 R HN 0.394 nan 8.270 nan 0.000 0.448 176 I N 4.097 124.651 120.570 -0.027 0.000 2.465 176 I HA 0.195 4.365 4.170 0.000 0.000 0.291 176 I C 0.368 176.507 176.117 0.036 0.000 1.014 176 I CA -0.564 60.764 61.300 0.046 0.000 1.093 176 I CB 1.590 39.685 38.000 0.158 0.000 1.267 176 I HN 0.185 nan 8.210 nan 0.000 0.431 177 T N 3.646 118.227 114.554 0.046 0.000 2.870 177 T HA 0.273 4.623 4.350 0.000 0.000 0.277 177 T C 1.455 176.176 174.700 0.035 0.000 1.000 177 T CA -0.758 61.352 62.100 0.017 0.000 0.982 177 T CB 1.416 70.274 68.868 -0.016 0.000 1.249 177 T HN -0.184 nan 8.240 nan 0.000 0.589 178 D N 0.307 120.705 120.400 -0.004 0.000 2.319 178 D HA 0.117 4.758 4.640 0.000 0.000 0.230 178 D C 0.953 177.213 176.300 -0.067 0.000 1.094 178 D CA 0.029 54.008 54.000 -0.035 0.000 0.856 178 D CB -0.240 40.526 40.800 -0.056 0.000 0.915 178 D HN 0.121 nan 8.370 nan 0.000 0.517 179 N N 0.412 119.114 118.700 0.004 0.000 2.321 179 N HA 0.171 4.911 4.740 0.000 0.000 0.242 179 N C -0.159 175.450 175.510 0.164 0.000 1.141 179 N CA -0.044 53.036 53.050 0.051 0.000 0.864 179 N CB 0.305 38.797 38.487 0.007 0.000 1.100 179 N HN 0.082 nan 8.380 nan 0.000 0.510 180 M N 0.057 119.777 119.600 0.200 0.000 2.331 180 M HA 0.255 4.735 4.480 0.000 0.000 0.228 180 M C -1.043 175.426 176.300 0.283 0.000 0.986 180 M CA -0.595 54.856 55.300 0.251 0.000 0.972 180 M CB 0.221 33.001 32.600 0.300 0.000 2.359 180 M HN -0.257 nan 8.290 nan 0.000 0.459 181 F N 2.222 122.284 119.950 0.187 0.000 2.380 181 F HA 0.776 5.303 4.527 0.000 0.000 0.319 181 F C -0.284 175.440 175.800 -0.126 0.000 1.113 181 F CA -1.257 56.784 58.000 0.067 0.000 1.056 181 F CB 0.548 39.609 39.000 0.102 0.000 1.289 181 F HN 0.266 nan 8.300 nan 0.000 0.515 182 c N 1.514 120.037 118.600 -0.129 0.000 2.779 182 c HA 1.007 5.577 4.570 0.000 0.000 0.314 182 c C -0.615 173.403 174.090 -0.121 0.000 1.231 182 c CA -0.141 55.838 56.329 -0.583 0.000 1.652 182 c CB 0.689 42.491 42.510 -1.181 0.000 2.198 182 c HN 1.440 nan 8.230 nan 0.000 0.483 183 A N 1.422 124.211 122.820 -0.051 0.000 2.520 183 A HA 0.736 5.056 4.320 0.000 0.000 0.298 183 A C -1.615 176.118 177.584 0.247 0.000 1.051 183 A CA -0.453 51.718 52.037 0.222 0.000 0.690 183 A CB 0.667 19.974 19.000 0.512 0.000 1.281 183 A HN 0.924 nan 8.150 nan 0.000 0.402 184 Y N 1.029 121.409 120.300 0.133 0.000 2.301 184 Y HA 0.301 4.851 4.550 0.000 0.000 0.328 184 Y C 1.513 177.477 175.900 0.107 0.000 1.242 184 Y CA 0.331 58.504 58.100 0.123 0.000 1.323 184 Y CB 1.298 39.793 38.460 0.059 0.000 1.266 184 Y HN 0.747 nan 8.280 nan 0.000 0.527 185 K N 1.051 121.643 120.400 0.321 0.000 2.400 185 K HA 0.050 4.370 4.320 0.000 0.000 0.194 185 K C -0.289 176.399 176.600 0.146 0.000 1.033 185 K CA 0.071 56.512 56.287 0.256 0.000 1.021 185 K CB 0.049 32.694 32.500 0.242 0.000 0.808 185 K HN 0.565 nan 8.250 nan 0.000 0.505 186 K N 1.867 122.022 120.400 -0.409 0.000 4.566 186 K HA -0.264 4.056 4.320 0.000 0.000 0.561 186 K C -0.154 176.018 176.600 -0.714 0.000 2.176 186 K CA 0.876 56.740 56.287 -0.706 0.000 1.586 186 K CB -0.182 31.631 32.500 -1.145 0.000 1.593 186 K HN 0.238 nan 8.250 nan 0.000 0.322 187 R N 0.543 120.838 120.500 -0.343 0.000 2.748 187 R HA 0.694 5.034 4.340 0.000 0.000 0.220 187 R C 0.201 176.517 176.300 0.027 0.000 1.404 187 R CA -0.482 55.558 56.100 -0.099 0.000 1.039 187 R CB 0.976 31.247 30.300 -0.048 0.000 1.904 187 R HN 0.849 nan 8.270 nan 0.000 0.529 188 G N 0.876 109.732 108.800 0.095 0.000 3.014 188 G HA2 0.178 4.139 3.960 0.000 0.000 0.683 188 G HA3 0.178 4.139 3.960 0.000 0.000 0.683 188 G C -1.863 173.134 174.900 0.161 0.000 1.271 188 G CA -0.464 44.716 45.100 0.134 0.000 0.843 188 G HN 0.653 nan 8.290 nan 0.000 0.612 189 D N 0.234 120.707 120.400 0.122 0.000 2.720 189 D HA 0.732 5.372 4.640 0.000 0.000 0.239 189 D C 0.404 176.777 176.300 0.121 0.000 1.218 189 D CA 0.744 54.824 54.000 0.133 0.000 0.748 189 D CB 1.224 42.077 40.800 0.089 0.000 1.387 189 D HN 1.426 nan 8.370 nan 0.000 0.438 190 A N 0.808 123.725 122.820 0.161 0.000 2.325 190 A HA 0.667 4.987 4.320 0.000 0.000 0.260 190 A C 0.238 177.891 177.584 0.115 0.000 1.133 190 A CA 0.175 52.300 52.037 0.146 0.000 0.801 190 A CB 0.301 19.431 19.000 0.216 0.000 1.092 190 A HN 0.957 nan 8.150 nan 0.000 0.504 191 c N -2.029 116.641 118.600 0.116 0.000 3.259 191 c HA 0.497 5.067 4.570 0.000 0.000 0.344 191 c C -0.535 173.634 174.090 0.131 0.000 1.401 191 c CA -0.583 55.815 56.329 0.115 0.000 1.219 191 c CB 0.644 43.217 42.510 0.104 0.000 1.521 191 c HN 1.068 nan 8.230 nan 0.000 0.455 192 E N 0.523 120.807 120.200 0.141 0.000 2.905 192 E HA 0.353 4.703 4.350 0.000 0.000 0.240 192 E C 0.954 177.639 176.600 0.142 0.000 0.990 192 E CA 2.277 58.767 56.400 0.150 0.000 0.954 192 E CB -0.328 29.466 29.700 0.158 0.000 0.908 192 E HN 1.494 nan 8.360 nan 0.000 0.532 193 G N 4.022 112.911 108.800 0.149 0.000 2.296 193 G HA2 -0.183 3.777 3.960 0.000 0.000 0.188 193 G HA3 -0.183 3.777 3.960 0.000 0.000 0.188 193 G C 0.388 175.386 174.900 0.163 0.000 1.000 193 G CA 0.118 45.304 45.100 0.144 0.000 0.672 193 G HN 0.565 nan 8.290 nan 0.000 0.483 194 D N 1.176 121.673 120.400 0.161 0.000 2.398 194 D HA 0.243 4.883 4.640 0.000 0.000 0.210 194 D C 0.957 177.371 176.300 0.191 0.000 1.094 194 D CA 0.365 54.461 54.000 0.160 0.000 0.839 194 D CB 0.407 41.289 40.800 0.137 0.000 0.963 194 D HN 0.282 nan 8.370 nan 0.000 0.506 195 S N 0.423 116.251 115.700 0.212 0.000 2.629 195 S HA 0.350 4.820 4.470 0.000 0.000 0.302 195 S C 1.563 176.271 174.600 0.180 0.000 1.244 195 S CA 0.641 58.997 58.200 0.261 0.000 1.098 195 S CB 0.608 64.009 63.200 0.334 0.000 0.858 195 S HN 0.516 nan 8.310 nan 0.000 0.502 196 G N 2.885 111.803 108.800 0.197 0.000 2.307 196 G HA2 -0.145 3.815 3.960 0.000 0.000 0.210 196 G HA3 -0.145 3.815 3.960 0.000 0.000 0.210 196 G C 0.437 175.444 174.900 0.177 0.000 1.005 196 G CA -0.345 44.851 45.100 0.161 0.000 0.634 196 G HN 1.139 nan 8.290 nan 0.000 0.496 197 G N 2.284 111.192 108.800 0.180 0.000 2.287 197 G HA2 0.412 4.372 3.960 0.000 0.000 0.235 197 G HA3 0.412 4.372 3.960 0.000 0.000 0.235 197 G C -1.592 173.405 174.900 0.162 0.000 1.258 197 G CA 0.507 45.702 45.100 0.159 0.000 0.884 197 G HN 0.448 nan 8.290 nan 0.000 0.518 198 P HA 0.162 nan 4.420 nan 0.000 0.282 198 P C -0.889 176.477 177.300 0.110 0.000 1.262 198 P CA -0.450 62.727 63.100 0.127 0.000 0.773 198 P CB 1.002 32.752 31.700 0.084 0.000 0.879 199 F N 6.570 126.494 119.950 -0.043 0.000 2.368 199 F HA 0.289 4.816 4.527 0.000 0.000 0.362 199 F C -0.196 175.597 175.800 -0.012 0.000 1.137 199 F CA -0.601 57.331 58.000 -0.113 0.000 1.161 199 F CB 0.224 39.039 39.000 -0.308 0.000 1.265 199 F HN 0.151 nan 8.300 nan 0.000 0.530 200 V N 4.404 124.251 119.914 -0.112 0.000 2.966 200 V HA 0.652 4.772 4.120 0.000 0.000 0.317 200 V C -0.489 175.658 176.094 0.088 0.000 1.070 200 V CA -0.960 61.356 62.300 0.028 0.000 1.008 200 V CB 1.967 33.788 31.823 -0.003 0.000 1.070 200 V HN 0.827 nan 8.190 nan 0.000 0.457 201 M N 2.404 122.145 119.600 0.234 0.000 2.271 201 M HA 0.439 4.919 4.480 0.000 0.000 0.285 201 M C -0.787 175.477 176.300 -0.060 0.000 1.059 201 M CA -0.534 54.827 55.300 0.102 0.000 0.940 201 M CB 2.157 34.771 32.600 0.023 0.000 1.636 201 M HN 0.922 nan 8.290 nan 0.000 0.460 202 K N 1.853 121.895 120.400 -0.596 0.000 2.322 202 K HA 0.282 4.602 4.320 0.000 0.000 0.283 202 K C 0.201 176.525 176.600 -0.459 0.000 1.042 202 K CA -0.002 55.691 56.287 -0.991 0.000 0.958 202 K CB 1.302 32.807 32.500 -1.658 0.000 0.984 202 K HN 0.718 nan 8.250 nan 0.000 0.473 203 S N 3.355 118.902 115.700 -0.255 0.000 2.380 203 S HA -0.096 4.374 4.470 0.000 0.000 0.168 203 S C 0.588 175.065 174.600 -0.206 0.000 1.296 203 S CA 1.023 59.118 58.200 -0.176 0.000 2.072 203 S CB -0.281 62.916 63.200 -0.005 0.000 0.456 203 S HN 0.999 nan 8.310 nan 0.000 0.388 204 N N 1.959 120.650 118.700 -0.014 0.000 2.339 204 N HA -0.342 4.398 4.740 0.000 0.000 0.233 204 N C 0.253 175.768 175.510 0.008 0.000 1.347 204 N CA 0.255 53.316 53.050 0.018 0.000 0.817 204 N CB -0.975 37.554 38.487 0.070 0.000 1.269 204 N HN 0.469 nan 8.380 nan 0.000 0.608 205 N N -1.891 116.789 118.700 -0.033 0.000 2.778 205 N HA -0.208 4.532 4.740 0.000 0.000 0.249 205 N C -0.918 174.536 175.510 -0.092 0.000 1.069 205 N CA 0.496 53.497 53.050 -0.081 0.000 0.831 205 N CB -0.453 37.999 38.487 -0.058 0.000 1.142 205 N HN 0.460 nan 8.380 nan 0.000 0.573 206 R N -0.799 119.686 120.500 -0.025 0.000 2.404 206 R HA 0.194 4.534 4.340 0.000 0.000 0.291 206 R C -0.258 175.957 176.300 -0.143 0.000 1.025 206 R CA -0.450 55.597 56.100 -0.089 0.000 0.991 206 R CB 0.503 30.675 30.300 -0.213 0.000 1.053 206 R HN 0.105 nan 8.270 nan 0.000 0.479 207 W N 3.038 124.265 121.300 -0.123 0.000 2.437 207 W HA 0.154 4.814 4.660 0.000 0.000 0.312 207 W C -0.392 175.902 176.519 -0.374 0.000 1.242 207 W CA 0.053 57.325 57.345 -0.121 0.000 1.340 207 W CB 0.294 29.752 29.460 -0.002 0.000 1.327 207 W HN 0.455 nan 8.180 nan 0.000 0.476 208 Y N 1.523 121.825 120.300 0.003 0.000 2.403 208 Y HA 0.241 4.791 4.550 0.000 0.000 0.323 208 Y C 0.418 176.274 175.900 -0.072 0.000 1.226 208 Y CA -0.995 57.068 58.100 -0.063 0.000 1.235 208 Y CB 1.231 39.653 38.460 -0.063 0.000 1.248 208 Y HN 0.238 nan 8.280 nan 0.000 0.489 209 Q N 2.711 122.544 119.800 0.054 0.000 2.372 209 Q HA 0.271 4.612 4.340 0.000 0.000 0.259 209 Q C -0.333 175.752 176.000 0.143 0.000 0.993 209 Q CA -0.523 55.299 55.803 0.032 0.000 0.854 209 Q CB 0.890 29.578 28.738 -0.083 0.000 1.231 209 Q HN 0.798 nan 8.270 nan 0.000 0.462 210 M N 1.644 121.376 119.600 0.220 0.000 2.545 210 M HA 0.288 4.768 4.480 0.000 0.000 0.264 210 M C 0.769 177.242 176.300 0.287 0.000 1.155 210 M CA 0.642 56.042 55.300 0.166 0.000 1.162 210 M CB 0.219 32.846 32.600 0.045 0.000 1.330 210 M HN 0.565 nan 8.290 nan 0.000 0.479 211 G N 0.564 109.621 108.800 0.428 0.000 2.659 211 G HA2 0.691 4.651 3.960 0.000 0.000 0.296 211 G HA3 0.691 4.651 3.960 0.000 0.000 0.296 211 G C -1.306 173.728 174.900 0.224 0.000 1.369 211 G CA -0.600 44.703 45.100 0.337 0.000 0.937 211 G HN 0.118 nan 8.290 nan 0.000 0.485 212 I N 1.203 121.892 120.570 0.199 0.000 2.377 212 I HA 0.210 4.380 4.170 0.000 0.000 0.293 212 I C 0.268 176.561 176.117 0.294 0.000 0.987 212 I CA -1.021 60.412 61.300 0.222 0.000 1.185 212 I CB 2.066 40.188 38.000 0.203 0.000 1.341 212 I HN 0.070 nan 8.210 nan 0.000 0.455 213 V N 5.817 125.941 119.914 0.349 0.000 2.452 213 V HA -0.087 4.033 4.120 0.000 0.000 0.286 213 V C 0.982 177.260 176.094 0.306 0.000 0.995 213 V CA 0.741 63.306 62.300 0.441 0.000 1.116 213 V CB 0.317 32.357 31.823 0.363 0.000 0.954 213 V HN 0.983 nan 8.190 nan 0.000 0.473 214 S N 5.874 121.697 115.700 0.205 0.000 2.612 214 S HA 0.285 4.755 4.470 0.000 0.000 0.193 214 S C 0.238 174.988 174.600 0.251 0.000 0.898 214 S CA -0.082 58.284 58.200 0.278 0.000 0.872 214 S CB 0.412 63.801 63.200 0.315 0.000 0.843 214 S HN 0.848 nan 8.310 nan 0.000 0.611 215 W N 0.509 121.796 121.300 -0.023 0.000 2.992 215 W HA 0.729 5.389 4.660 -0.000 0.000 0.342 215 W C -0.477 176.051 176.519 0.015 0.000 1.176 215 W CA -0.747 56.562 57.345 -0.059 0.000 1.118 215 W CB 0.485 29.870 29.460 -0.124 0.000 1.457 215 W HN 0.600 nan 8.180 nan 0.000 0.573 216 G N 0.468 109.391 108.800 0.206 0.000 2.616 216 G HA2 0.355 4.315 3.960 0.000 0.000 0.294 216 G HA3 0.355 4.315 3.960 0.000 0.000 0.294 216 G C -1.522 173.492 174.900 0.189 0.000 1.489 216 G CA -0.844 44.279 45.100 0.038 0.000 0.836 216 G HN 0.504 nan 8.290 nan 0.000 0.527 220 c N 1.772 120.411 118.600 0.065 0.000 2.508 220 c HA 0.448 5.018 4.570 0.000 0.000 0.330 220 c C -0.240 173.877 174.090 0.044 0.000 1.435 220 c CA -0.740 55.626 56.329 0.062 0.000 1.712 220 c CB -1.705 40.858 42.510 0.089 0.000 2.741 220 c HN 0.048 nan 8.230 nan 0.000 0.562 221 R N 0.646 121.137 120.500 -0.015 0.000 4.599 221 R HA 0.018 4.358 4.340 0.000 0.000 0.243 221 R C -2.026 174.233 176.300 -0.069 0.000 1.010 221 R CA -0.071 56.014 56.100 -0.024 0.000 1.340 221 R CB 0.849 31.145 30.300 -0.007 0.000 1.223 221 R HN -0.269 nan 8.270 nan 0.000 0.609 222 D N 1.195 121.565 120.400 -0.051 0.000 2.458 222 D HA -0.063 4.577 4.640 0.000 0.000 0.243 222 D C 1.511 177.762 176.300 -0.083 0.000 1.146 222 D CA 0.840 54.798 54.000 -0.070 0.000 0.877 222 D CB 0.592 41.374 40.800 -0.030 0.000 1.176 222 D HN 0.259 nan 8.370 nan 0.000 0.461 223 G N 1.620 110.333 108.800 -0.145 0.000 2.195 223 G HA2 -0.235 3.725 3.960 0.000 0.000 0.246 223 G HA3 -0.235 3.725 3.960 0.000 0.000 0.246 223 G C 0.344 175.178 174.900 -0.111 0.000 0.984 223 G CA 0.063 45.115 45.100 -0.080 0.000 0.633 223 G HN 0.420 nan 8.290 nan 0.000 0.525 224 K N -0.323 119.928 120.400 -0.249 0.000 2.221 224 K HA 0.797 5.117 4.320 0.000 0.000 0.243 224 K C -0.849 175.464 176.600 -0.478 0.000 0.968 224 K CA -0.660 55.529 56.287 -0.163 0.000 0.846 224 K CB 1.535 34.011 32.500 -0.040 0.000 1.141 224 K HN 0.227 nan 8.250 nan 0.000 0.434 225 Y N -1.517 118.719 120.300 -0.106 0.000 2.576 225 Y HA 0.459 5.009 4.550 0.000 0.000 0.346 225 Y C 0.749 176.367 175.900 -0.470 0.000 1.018 225 Y CA -1.133 56.806 58.100 -0.268 0.000 1.050 225 Y CB 1.980 40.216 38.460 -0.375 0.000 1.280 225 Y HN 0.677 nan 8.280 nan 0.000 0.474 226 G N 0.995 109.574 108.800 -0.368 0.000 2.372 226 G HA2 0.484 4.444 3.960 0.000 0.000 0.283 226 G HA3 0.484 4.444 3.960 0.000 0.000 0.283 226 G C -1.515 172.602 174.900 -1.305 0.000 1.177 226 G CA -0.239 44.455 45.100 -0.677 0.000 0.842 226 G HN 0.317 nan 8.290 nan 0.000 0.503 227 F N 1.234 120.419 119.950 -1.276 0.000 2.415 227 F HA 0.433 4.960 4.527 0.000 0.000 0.348 227 F C -0.467 174.663 175.800 -1.117 0.000 1.119 227 F CA -0.534 56.739 58.000 -1.211 0.000 1.069 227 F CB 1.561 39.714 39.000 -1.412 0.000 1.124 227 F HN 0.307 nan 8.300 nan 0.000 0.472 228 Y N 0.739 120.684 120.300 -0.591 0.000 2.352 228 Y HA 0.352 4.902 4.550 0.000 0.000 0.339 228 Y C 0.569 176.210 175.900 -0.431 0.000 0.992 228 Y CA -1.510 56.203 58.100 -0.645 0.000 1.100 228 Y CB 1.246 38.929 38.460 -1.294 0.000 1.192 228 Y HN 0.437 nan 8.280 nan 0.000 0.458 229 T N 3.580 118.165 114.554 0.052 0.000 2.871 229 T HA -0.093 4.257 4.350 0.000 0.000 0.296 229 T C -0.015 174.830 174.700 0.242 0.000 0.998 229 T CA 0.135 62.330 62.100 0.158 0.000 1.162 229 T CB -0.292 68.686 68.868 0.182 0.000 0.947 229 T HN 0.506 nan 8.240 nan 0.000 0.536 230 H N 4.961 124.169 119.070 0.230 0.000 3.157 230 H HA 0.123 4.679 4.556 0.000 0.000 0.260 230 H C 1.146 176.641 175.328 0.278 0.000 1.232 230 H CA -0.357 55.916 56.048 0.374 0.000 1.488 230 H CB 0.226 30.191 29.762 0.339 0.000 1.548 230 H HN 0.404 nan 8.280 nan 0.000 0.487 231 V N 6.169 126.242 119.914 0.264 0.000 2.252 231 V HA -0.341 3.779 4.120 0.000 0.000 0.249 231 V C 2.220 178.470 176.094 0.260 0.000 1.056 231 V CA 2.143 64.584 62.300 0.235 0.000 1.022 231 V CB -0.918 31.022 31.823 0.195 0.000 0.641 231 V HN 0.632 nan 8.190 nan 0.000 0.445 232 F N 1.356 121.371 119.950 0.108 0.000 2.091 232 F HA -0.233 4.294 4.527 0.000 0.000 0.299 232 F C 2.606 178.549 175.800 0.238 0.000 1.103 232 F CA 1.837 59.927 58.000 0.151 0.000 1.228 232 F CB -0.346 38.707 39.000 0.088 0.000 0.984 232 F HN 0.016 nan 8.300 nan 0.000 0.477 233 R N 0.616 121.293 120.500 0.295 0.000 2.083 233 R HA -0.120 4.220 4.340 0.000 0.000 0.237 233 R C 2.203 178.488 176.300 -0.025 0.000 1.137 233 R CA 1.698 57.821 56.100 0.038 0.000 0.951 233 R CB -1.476 28.888 30.300 0.107 0.000 0.851 233 R HN 0.391 nan 8.270 nan 0.000 0.434 234 L N 1.211 122.491 121.223 0.096 0.000 2.599 234 L HA 0.078 4.418 4.340 0.000 0.000 0.230 234 L C 2.397 179.378 176.870 0.184 0.000 1.141 234 L CA 0.220 55.154 54.840 0.157 0.000 0.877 234 L CB -0.337 41.841 42.059 0.199 0.000 1.009 234 L HN 0.161 nan 8.230 nan 0.000 0.447 235 K N 1.492 121.915 120.400 0.038 0.000 2.044 235 K HA -0.273 4.047 4.320 0.000 0.000 0.210 235 K C 2.094 178.707 176.600 0.022 0.000 1.049 235 K CA 1.696 57.994 56.287 0.018 0.000 0.927 235 K CB 0.034 32.481 32.500 -0.087 0.000 0.713 235 K HN 0.171 nan 8.250 nan 0.000 0.443 236 K N -0.333 120.062 120.400 -0.009 0.000 2.044 236 K HA -0.227 4.093 4.320 0.000 0.000 0.210 236 K C 1.933 178.585 176.600 0.086 0.000 1.049 236 K CA 2.041 58.339 56.287 0.018 0.000 0.927 236 K CB -0.349 32.158 32.500 0.012 0.000 0.713 236 K HN 0.353 nan 8.250 nan 0.000 0.443 237 W N 1.496 122.768 121.300 -0.047 0.000 2.353 237 W HA -0.174 4.486 4.660 0.000 0.000 0.319 237 W C 1.523 177.979 176.519 -0.105 0.000 1.207 237 W CA 1.677 58.980 57.345 -0.070 0.000 1.291 237 W CB -0.495 28.952 29.460 -0.022 0.000 1.159 237 W HN 0.002 nan 8.180 nan 0.000 0.478 238 I N -0.687 119.870 120.570 -0.021 0.000 2.147 238 I HA -0.425 3.745 4.170 0.000 0.000 0.245 238 I C 1.878 177.743 176.117 -0.420 0.000 1.059 238 I CA 1.157 62.259 61.300 -0.330 0.000 1.320 238 I CB -0.576 37.367 38.000 -0.095 0.000 1.021 238 I HN -0.345 nan 8.210 nan 0.000 0.415 239 Q N 0.536 120.197 119.800 -0.231 0.000 1.967 239 Q HA -0.155 4.185 4.340 0.000 0.000 0.202 239 Q C 1.906 177.760 176.000 -0.243 0.000 0.985 239 Q CA 0.800 56.485 55.803 -0.196 0.000 0.839 239 Q CB -0.145 28.536 28.738 -0.095 0.000 0.906 239 Q HN 0.446 nan 8.270 nan 0.000 0.423 240 K N 1.090 121.356 120.400 -0.223 0.000 2.144 240 K HA -0.137 4.183 4.320 0.000 0.000 0.209 240 K C 1.706 178.108 176.600 -0.331 0.000 1.047 240 K CA 0.541 56.696 56.287 -0.221 0.000 0.927 240 K CB 0.030 32.436 32.500 -0.156 0.000 0.716 240 K HN 0.014 nan 8.250 nan 0.000 0.454 241 V N 1.170 120.744 119.914 -0.566 0.000 2.229 241 V HA -0.178 3.942 4.120 0.000 0.000 0.243 241 V C 2.481 178.361 176.094 -0.356 0.000 1.042 241 V CA 0.863 62.792 62.300 -0.617 0.000 1.000 241 V CB -0.242 30.998 31.823 -0.972 0.000 0.637 241 V HN -0.099 nan 8.190 nan 0.000 0.446 242 I N 0.807 121.114 120.570 -0.439 0.000 2.163 242 I HA -0.241 3.930 4.170 0.000 0.000 0.243 242 I C 1.425 177.550 176.117 0.014 0.000 1.085 242 I CA 1.272 62.457 61.300 -0.192 0.000 1.347 242 I CB -0.627 37.169 38.000 -0.340 0.000 1.044 242 I HN 0.289 nan 8.210 nan 0.000 0.408 243 D N 0.784 121.146 120.400 -0.063 0.000 2.265 243 D HA -0.146 4.494 4.640 0.000 0.000 0.208 243 D C 2.226 178.524 176.300 -0.003 0.000 0.977 243 D CA 0.976 54.965 54.000 -0.019 0.000 0.871 243 D CB -0.254 40.521 40.800 -0.042 0.000 0.925 243 D HN 0.319 nan 8.370 nan 0.000 0.485 244 R N -0.172 120.314 120.500 -0.024 0.000 2.236 244 R HA 0.058 4.398 4.340 0.000 0.000 0.208 244 R C 1.736 178.057 176.300 0.035 0.000 1.036 244 R CA 0.118 56.209 56.100 -0.016 0.000 1.001 244 R CB 0.072 30.331 30.300 -0.070 0.000 0.896 244 R HN 0.158 nan 8.270 nan 0.000 0.464 245 L N -0.583 120.697 121.223 0.096 0.000 2.201 245 L HA -0.032 4.308 4.340 0.000 0.000 0.212 245 L C 1.416 178.334 176.870 0.079 0.000 1.105 245 L CA 1.975 56.892 54.840 0.129 0.000 0.775 245 L CB -0.943 41.248 42.059 0.221 0.000 0.913 245 L HN 0.463 nan 8.230 nan 0.000 0.440 246 G N -2.138 106.700 108.800 0.064 0.000 2.341 246 G HA2 0.168 4.128 3.960 0.000 0.000 0.059 246 G HA3 0.168 4.128 3.960 0.000 0.000 0.059 246 G C -0.642 174.283 174.900 0.041 0.000 0.897 246 G CA 0.415 45.542 45.100 0.044 0.000 1.142 246 G HN 0.244 nan 8.290 nan 0.000 0.433 247 S N 0.000 115.724 115.700 0.040 0.000 2.498 247 S HA 0.000 4.470 4.470 0.000 0.000 0.327 247 S CA 0.000 58.222 58.200 0.037 0.000 1.107 247 S CB 0.000 63.217 63.200 0.027 0.000 0.593 247 S HN 0.000 nan 8.310 nan 0.000 0.517