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 1a58_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSKKDRRRVF LDVTIDGNLA GRIVMELYND IAPRTCNNFL MLCTGMAGTG DATA SEQUENCE KISGKPLHYK GSTFHRVIKN FMIQGGDFTK GDGTGGESIY GGMFDDEEFV DATA SEQUENCE MKHDEPFVVS MANKGPNTNG SQFFITTTPA PHLNNIHVVF GKVVSGQEVV DATA SEQUENCE TKIEYLKTNS KNRPLADVVI LNCGELV 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.301 176.300 0.002 0.000 1.140 1 M CA 0.000 55.304 55.300 0.006 0.000 0.988 1 M CB 0.000 32.603 32.600 0.004 0.000 1.302 2 S N 0.766 116.462 115.700 -0.006 0.000 2.693 2 S HA 0.299 4.769 4.470 0.001 0.000 0.276 2 S C 0.569 175.150 174.600 -0.031 0.000 1.192 2 S CA -0.327 57.864 58.200 -0.014 0.000 0.994 2 S CB 1.726 64.917 63.200 -0.014 0.000 1.012 2 S HN 0.304 nan 8.310 nan 0.000 0.550 3 K N 1.028 121.403 120.400 -0.042 0.000 2.288 3 K HA 0.016 4.336 4.320 0.001 0.000 0.201 3 K C 1.544 178.091 176.600 -0.089 0.000 1.048 3 K CA 1.097 57.335 56.287 -0.081 0.000 0.956 3 K CB -0.171 32.286 32.500 -0.071 0.000 0.746 3 K HN 0.652 nan 8.250 nan 0.000 0.461 4 K N -0.858 119.509 120.400 -0.055 0.000 2.487 4 K HA -0.038 4.283 4.320 0.001 0.000 0.192 4 K C 0.368 176.944 176.600 -0.040 0.000 1.027 4 K CA 1.066 57.326 56.287 -0.046 0.000 1.054 4 K CB 0.281 32.763 32.500 -0.029 0.000 0.824 4 K HN -0.002 nan 8.250 nan 0.000 0.510 5 D N 1.323 121.698 120.400 -0.042 0.000 2.347 5 D HA 0.035 4.675 4.640 0.001 0.000 0.213 5 D C -0.144 176.137 176.300 -0.031 0.000 0.985 5 D CA 0.128 54.112 54.000 -0.027 0.000 0.879 5 D CB 0.280 41.071 40.800 -0.016 0.000 0.919 5 D HN 0.131 nan 8.370 nan 0.000 0.526 6 R N 1.520 121.978 120.500 -0.069 0.000 2.421 6 R HA 0.179 4.520 4.340 0.001 0.000 0.305 6 R C 0.286 176.567 176.300 -0.032 0.000 1.039 6 R CA 0.113 56.162 56.100 -0.084 0.000 1.003 6 R CB 0.654 30.820 30.300 -0.224 0.000 0.959 6 R HN 0.009 nan 8.270 nan 0.000 0.427 7 R N 2.904 123.414 120.500 0.015 0.000 2.549 7 R HA 0.385 4.725 4.340 0.001 0.000 0.267 7 R C 0.120 176.462 176.300 0.070 0.000 1.045 7 R CA -0.710 55.418 56.100 0.046 0.000 1.115 7 R CB 1.125 31.464 30.300 0.066 0.000 1.121 7 R HN 0.458 nan 8.270 nan 0.000 0.543 8 R N 0.265 120.816 120.500 0.085 0.000 2.562 8 R HA 0.538 4.879 4.340 0.001 0.000 0.298 8 R C -1.000 175.396 176.300 0.160 0.000 0.961 8 R CA -0.752 55.416 56.100 0.113 0.000 0.881 8 R CB 2.299 32.654 30.300 0.092 0.000 1.159 8 R HN 0.249 nan 8.270 nan 0.000 0.450 9 V N 4.180 124.210 119.914 0.193 0.000 2.962 9 V HA 0.677 4.798 4.120 0.001 0.000 0.313 9 V C -1.467 174.786 176.094 0.264 0.000 1.099 9 V CA -0.720 61.704 62.300 0.206 0.000 0.971 9 V CB 2.024 33.979 31.823 0.220 0.000 1.028 9 V HN 0.673 nan 8.190 nan 0.000 0.430 10 F N 4.252 124.269 119.950 0.112 0.000 2.593 10 F HA 0.889 5.417 4.527 0.001 0.000 0.320 10 F C -1.572 174.295 175.800 0.111 0.000 1.060 10 F CA -1.227 56.833 58.000 0.101 0.000 0.940 10 F CB 1.687 40.730 39.000 0.071 0.000 1.268 10 F HN 0.275 nan 8.300 nan 0.000 0.475 11 L N 2.995 124.404 121.223 0.309 0.000 2.441 11 L HA 0.372 4.713 4.340 0.001 0.000 0.270 11 L C -1.520 175.532 176.870 0.304 0.000 0.973 11 L CA -0.757 54.219 54.840 0.226 0.000 0.842 11 L CB 1.846 44.048 42.059 0.238 0.000 1.239 11 L HN 0.603 nan 8.230 nan 0.000 0.406 12 D N 3.221 123.805 120.400 0.306 0.000 2.317 12 D HA 0.395 5.035 4.640 0.001 0.000 0.234 12 D C -0.355 176.058 176.300 0.188 0.000 1.112 12 D CA -0.031 54.111 54.000 0.236 0.000 0.840 12 D CB 2.551 43.489 40.800 0.231 0.000 1.078 12 D HN 0.022 nan 8.370 nan 0.000 0.486 13 V N 2.106 122.120 119.914 0.167 0.000 2.581 13 V HA 0.553 4.673 4.120 0.001 0.000 0.303 13 V C 0.557 176.722 176.094 0.118 0.000 1.041 13 V CA -0.744 61.656 62.300 0.168 0.000 0.907 13 V CB 1.890 33.825 31.823 0.186 0.000 0.994 13 V HN 0.645 nan 8.190 nan 0.000 0.442 14 T N 1.697 116.321 114.554 0.117 0.000 2.885 14 T HA 0.802 5.152 4.350 0.001 0.000 0.285 14 T C -0.756 173.996 174.700 0.086 0.000 1.019 14 T CA -0.581 61.572 62.100 0.087 0.000 1.010 14 T CB 1.615 70.529 68.868 0.076 0.000 1.022 14 T HN 0.382 nan 8.240 nan 0.000 0.466 15 I N 2.379 122.988 120.570 0.066 0.000 2.390 15 I HA 0.289 4.459 4.170 0.001 0.000 0.283 15 I C -0.477 175.671 176.117 0.052 0.000 1.016 15 I CA -0.542 60.794 61.300 0.061 0.000 1.151 15 I CB 1.096 39.125 38.000 0.048 0.000 1.293 15 I HN 0.719 nan 8.210 nan 0.000 0.458 16 D N 5.496 125.928 120.400 0.053 0.000 2.723 16 D HA -0.187 4.454 4.640 0.001 0.000 0.236 16 D C 1.181 177.506 176.300 0.042 0.000 1.138 16 D CA 1.673 55.700 54.000 0.045 0.000 0.676 16 D CB -0.777 40.046 40.800 0.038 0.000 1.069 16 D HN 1.119 nan 8.370 nan 0.000 0.430 17 G N -0.496 108.332 108.800 0.047 0.000 2.267 17 G HA2 -0.379 3.581 3.960 0.001 0.000 0.257 17 G HA3 -0.379 3.581 3.960 0.001 0.000 0.257 17 G C 0.225 175.150 174.900 0.042 0.000 0.998 17 G CA 0.362 45.488 45.100 0.043 0.000 0.620 17 G HN 0.550 nan 8.290 nan 0.000 0.529 18 N N 0.629 119.353 118.700 0.040 0.000 2.419 18 N HA 0.511 5.251 4.740 0.001 0.000 0.264 18 N C -0.096 175.439 175.510 0.042 0.000 1.031 18 N CA -0.703 52.369 53.050 0.036 0.000 0.951 18 N CB 1.702 40.207 38.487 0.031 0.000 1.101 18 N HN 0.277 nan 8.380 nan 0.000 0.488 19 L N 2.968 124.215 121.223 0.040 0.000 2.562 19 L HA 0.069 4.410 4.340 0.001 0.000 0.271 19 L C 0.960 177.853 176.870 0.039 0.000 1.167 19 L CA 0.470 55.337 54.840 0.045 0.000 0.917 19 L CB 0.160 42.243 42.059 0.041 0.000 1.187 19 L HN 0.729 nan 8.230 nan 0.000 0.482 20 A N 3.752 126.599 122.820 0.045 0.000 2.030 20 A HA 0.604 4.924 4.320 0.001 0.000 0.215 20 A C 1.093 178.695 177.584 0.031 0.000 1.164 20 A CA 0.868 52.925 52.037 0.035 0.000 0.697 20 A CB -0.541 18.479 19.000 0.034 0.000 0.827 20 A HN 1.262 nan 8.150 nan 0.000 0.457 21 G N -1.405 107.421 108.800 0.044 0.000 2.325 21 G HA2 0.279 4.240 3.960 0.001 0.000 0.285 21 G HA3 0.279 4.240 3.960 0.001 0.000 0.285 21 G C -0.835 174.104 174.900 0.065 0.000 1.303 21 G CA -0.360 44.763 45.100 0.039 0.000 0.970 21 G HN 0.572 nan 8.290 nan 0.000 0.490 22 R N -0.307 120.227 120.500 0.058 0.000 2.445 22 R HA 0.718 5.059 4.340 0.001 0.000 0.308 22 R C -0.571 175.783 176.300 0.090 0.000 0.961 22 R CA -0.840 55.318 56.100 0.097 0.000 0.862 22 R CB 0.820 31.162 30.300 0.069 0.000 1.144 22 R HN 0.462 nan 8.270 nan 0.000 0.447 23 I N 5.140 125.794 120.570 0.140 0.000 2.330 23 I HA 0.258 4.428 4.170 0.001 0.000 0.289 23 I C -0.560 175.653 176.117 0.159 0.000 1.001 23 I CA -0.971 60.401 61.300 0.119 0.000 1.193 23 I CB 1.847 39.936 38.000 0.148 0.000 1.345 23 I HN 0.299 nan 8.210 nan 0.000 0.461 24 V N 7.531 127.511 119.914 0.109 0.000 2.435 24 V HA 0.488 4.608 4.120 0.001 0.000 0.290 24 V C 0.065 176.216 176.094 0.095 0.000 1.030 24 V CA -0.435 61.944 62.300 0.131 0.000 0.881 24 V CB 1.646 33.526 31.823 0.094 0.000 0.983 24 V HN 0.669 nan 8.190 nan 0.000 0.445 25 M N 3.595 123.266 119.600 0.118 0.000 2.465 25 M HA 0.508 4.989 4.480 0.001 0.000 0.316 25 M C -0.466 175.889 176.300 0.092 0.000 1.121 25 M CA -0.357 54.987 55.300 0.074 0.000 0.934 25 M CB 2.508 35.130 32.600 0.036 0.000 1.692 25 M HN 0.619 nan 8.290 nan 0.000 0.444 26 E N 2.522 122.774 120.200 0.086 0.000 2.134 26 E HA 0.398 4.748 4.350 0.001 0.000 0.278 26 E C -1.633 175.075 176.600 0.180 0.000 0.959 26 E CA -0.757 55.706 56.400 0.105 0.000 0.783 26 E CB 1.031 30.781 29.700 0.084 0.000 1.095 26 E HN 0.418 nan 8.360 nan 0.000 0.399 27 L N 4.900 126.222 121.223 0.165 0.000 2.276 27 L HA 0.186 4.527 4.340 0.001 0.000 0.286 27 L C -0.555 176.466 176.870 0.251 0.000 1.061 27 L CA -0.393 54.597 54.840 0.250 0.000 0.807 27 L CB 0.267 42.468 42.059 0.236 0.000 1.177 27 L HN 0.575 nan 8.230 nan 0.000 0.429 28 Y N 3.154 123.490 120.300 0.059 0.000 2.735 28 Y HA 0.127 4.678 4.550 0.001 0.000 0.354 28 Y C 1.402 177.341 175.900 0.065 0.000 1.288 28 Y CA -0.410 57.719 58.100 0.047 0.000 1.836 28 Y CB -0.968 37.508 38.460 0.026 0.000 1.920 28 Y HN 0.604 nan 8.280 nan 0.000 0.438 29 N N 0.647 119.427 118.700 0.133 0.000 2.272 29 N HA -0.201 4.540 4.740 0.001 0.000 0.185 29 N C 1.441 176.995 175.510 0.074 0.000 1.014 29 N CA 1.558 54.666 53.050 0.097 0.000 0.870 29 N CB 0.005 38.527 38.487 0.059 0.000 0.975 29 N HN 0.552 nan 8.380 nan 0.000 0.433 30 D N -0.030 120.406 120.400 0.060 0.000 2.317 30 D HA -0.062 4.579 4.640 0.001 0.000 0.211 30 D C 1.420 177.763 176.300 0.071 0.000 0.966 30 D CA 0.651 54.679 54.000 0.047 0.000 0.876 30 D CB -0.013 40.798 40.800 0.018 0.000 0.927 30 D HN 0.382 nan 8.370 nan 0.000 0.519 31 I N -0.003 120.637 120.570 0.116 0.000 3.445 31 I HA 0.170 4.341 4.170 0.001 0.000 0.288 31 I C 0.962 177.135 176.117 0.094 0.000 1.198 31 I CA 0.270 61.638 61.300 0.113 0.000 1.417 31 I CB 0.480 38.578 38.000 0.162 0.000 1.205 31 I HN -0.038 nan 8.210 nan 0.000 0.448 32 A N 1.675 124.567 122.820 0.121 0.000 3.216 32 A HA 0.416 4.736 4.320 0.001 0.000 0.321 32 A C -1.906 175.738 177.584 0.100 0.000 1.042 32 A CA -1.035 51.065 52.037 0.104 0.000 0.838 32 A CB -0.226 18.860 19.000 0.144 0.000 1.136 32 A HN -0.049 nan 8.150 nan 0.000 0.483 33 P HA -0.243 nan 4.420 nan 0.000 0.215 33 P C 1.317 178.646 177.300 0.047 0.000 1.157 33 P CA 1.287 64.418 63.100 0.053 0.000 0.874 33 P CB 0.191 31.908 31.700 0.028 0.000 0.790 34 R N -0.605 119.910 120.500 0.026 0.000 2.075 34 R HA -0.032 4.309 4.340 0.001 0.000 0.232 34 R C 2.528 178.856 176.300 0.045 0.000 1.126 34 R CA 1.875 57.977 56.100 0.004 0.000 0.963 34 R CB -1.429 28.784 30.300 -0.146 0.000 0.858 34 R HN 0.233 nan 8.270 nan 0.000 0.435 35 T N 0.572 115.191 114.554 0.108 0.000 2.777 35 T HA -0.141 4.209 4.350 0.001 0.000 0.266 35 T C 2.128 176.751 174.700 -0.128 0.000 1.040 35 T CA 1.228 63.377 62.100 0.082 0.000 1.141 35 T CB -0.315 68.581 68.868 0.046 0.000 0.868 35 T HN 0.335 nan 8.240 nan 0.000 0.444 36 C N 1.548 120.845 119.300 -0.006 0.000 2.440 36 C HA 0.006 4.467 4.460 0.001 0.000 0.278 36 C C 2.808 177.853 174.990 0.092 0.000 1.295 36 C CA 0.450 59.523 59.018 0.091 0.000 1.738 36 C CB -1.281 26.564 27.740 0.174 0.000 1.987 36 C HN 0.626 nan 8.230 nan 0.000 0.492 37 N N 1.602 120.330 118.700 0.047 0.000 2.142 37 N HA -0.133 4.608 4.740 0.001 0.000 0.186 37 N C 1.435 176.901 175.510 -0.074 0.000 1.023 37 N CA 1.855 54.910 53.050 0.009 0.000 0.852 37 N CB -0.517 37.987 38.487 0.027 0.000 0.998 37 N HN 0.512 nan 8.380 nan 0.000 0.424 38 N N -0.647 117.980 118.700 -0.122 0.000 2.069 38 N HA -0.172 4.569 4.740 0.001 0.000 0.191 38 N C 1.587 177.027 175.510 -0.115 0.000 1.031 38 N CA 1.320 54.217 53.050 -0.254 0.000 0.852 38 N CB -0.575 37.743 38.487 -0.280 0.000 1.018 38 N HN 0.301 nan 8.380 nan 0.000 0.423 39 F N 0.761 120.620 119.950 -0.151 0.000 2.102 39 F HA -0.092 4.436 4.527 0.001 0.000 0.298 39 F C 2.164 177.940 175.800 -0.040 0.000 1.105 39 F CA 1.048 59.015 58.000 -0.055 0.000 1.239 39 F CB -0.420 38.552 39.000 -0.048 0.000 0.991 39 F HN 0.145 nan 8.300 nan 0.000 0.474 40 L N 0.107 121.404 121.223 0.123 0.000 2.042 40 L HA -0.234 4.106 4.340 0.001 0.000 0.210 40 L C 2.098 178.892 176.870 -0.127 0.000 1.076 40 L CA 1.844 56.702 54.840 0.030 0.000 0.749 40 L CB -0.802 41.299 42.059 0.070 0.000 0.893 40 L HN 0.230 nan 8.230 nan 0.000 0.432 41 M N -0.509 118.990 119.600 -0.168 0.000 2.229 41 M HA -0.171 4.309 4.480 0.001 0.000 0.264 41 M C 2.349 178.455 176.300 -0.324 0.000 1.063 41 M CA 1.317 56.481 55.300 -0.226 0.000 1.114 41 M CB -1.114 31.339 32.600 -0.244 0.000 1.387 41 M HN 0.274 nan 8.290 nan 0.000 0.420 42 L N -1.192 119.755 121.223 -0.460 0.000 2.217 42 L HA -0.192 4.149 4.340 0.001 0.000 0.211 42 L C 2.480 178.932 176.870 -0.697 0.000 1.107 42 L CA 0.591 54.975 54.840 -0.760 0.000 0.783 42 L CB -0.500 40.814 42.059 -1.241 0.000 0.919 42 L HN 0.319 nan 8.230 nan 0.000 0.442 43 C N -0.822 118.194 119.300 -0.472 0.000 2.475 43 C HA -0.096 4.364 4.460 0.001 0.000 0.279 43 C C 2.990 177.890 174.990 -0.150 0.000 1.322 43 C CA 1.374 60.233 59.018 -0.266 0.000 1.734 43 C CB -0.765 26.820 27.740 -0.257 0.000 2.005 43 C HN 0.652 nan 8.230 nan 0.000 0.495 44 T N -2.736 111.730 114.554 -0.148 0.000 3.054 44 T HA 0.275 4.625 4.350 0.001 0.000 0.259 44 T C 1.619 176.225 174.700 -0.156 0.000 1.092 44 T CA 1.461 63.497 62.100 -0.105 0.000 1.121 44 T CB -0.181 68.623 68.868 -0.108 0.000 0.912 44 T HN 0.894 nan 8.240 nan 0.000 0.489 45 G N 1.692 110.354 108.800 -0.230 0.000 2.148 45 G HA2 -0.232 3.729 3.960 0.001 0.000 0.254 45 G HA3 -0.232 3.729 3.960 0.001 0.000 0.254 45 G C 0.656 175.348 174.900 -0.346 0.000 0.981 45 G CA 0.375 45.197 45.100 -0.464 0.000 0.670 45 G HN 0.469 nan 8.290 nan 0.000 0.528 46 M N 0.289 119.745 119.600 -0.241 0.000 2.654 46 M HA 0.457 4.938 4.480 0.001 0.000 0.217 46 M C 1.810 178.008 176.300 -0.171 0.000 1.183 46 M CA 0.852 56.042 55.300 -0.183 0.000 0.991 46 M CB -0.397 32.122 32.600 -0.135 0.000 1.749 46 M HN 0.717 nan 8.290 nan 0.000 0.475 47 A N -1.082 121.617 122.820 -0.201 0.000 2.508 47 A HA 0.581 4.902 4.320 0.001 0.000 0.250 47 A C 1.218 178.703 177.584 -0.165 0.000 1.208 47 A CA 0.409 52.336 52.037 -0.182 0.000 0.960 47 A CB 0.156 19.024 19.000 -0.220 0.000 1.099 47 A HN 0.555 nan 8.150 nan 0.000 0.542 48 G N -0.183 108.511 108.800 -0.177 0.000 2.499 48 G HA2 0.021 3.981 3.960 0.001 0.000 0.232 48 G HA3 0.021 3.981 3.960 0.001 0.000 0.232 48 G C 0.227 175.040 174.900 -0.144 0.000 1.251 48 G CA 0.231 45.243 45.100 -0.147 0.000 0.917 48 G HN 1.546 nan 8.290 nan 0.000 0.580 49 T N -1.128 113.368 114.554 -0.095 0.000 2.943 49 T HA 0.691 5.042 4.350 0.001 0.000 0.284 49 T C 0.915 175.597 174.700 -0.030 0.000 1.015 49 T CA 0.663 62.725 62.100 -0.063 0.000 1.042 49 T CB 1.567 70.414 68.868 -0.035 0.000 1.055 49 T HN 2.133 nan 8.240 nan 0.000 0.500 50 G N 1.138 109.951 108.800 0.021 0.000 2.340 50 G HA2 0.236 4.196 3.960 0.001 0.000 0.245 50 G HA3 0.236 4.196 3.960 0.001 0.000 0.245 50 G C 0.740 175.663 174.900 0.038 0.000 1.294 50 G CA -0.501 44.635 45.100 0.059 0.000 0.896 50 G HN 0.882 nan 8.290 nan 0.000 0.522 51 K N 2.150 122.569 120.400 0.032 0.000 2.009 51 K HA -0.090 4.231 4.320 0.001 0.000 0.210 51 K C 2.235 178.854 176.600 0.032 0.000 1.049 51 K CA 1.531 57.835 56.287 0.028 0.000 0.929 51 K CB -0.227 32.294 32.500 0.034 0.000 0.714 51 K HN 0.601 nan 8.250 nan 0.000 0.440 52 I N -0.264 120.331 120.570 0.042 0.000 2.494 52 I HA -0.145 4.026 4.170 0.001 0.000 0.250 52 I C 2.042 178.180 176.117 0.034 0.000 1.112 52 I CA 1.060 62.382 61.300 0.036 0.000 1.438 52 I CB -0.145 37.878 38.000 0.038 0.000 1.111 52 I HN 0.251 nan 8.210 nan 0.000 0.431 53 S N 0.384 116.112 115.700 0.047 0.000 2.478 53 S HA 0.097 4.567 4.470 0.001 0.000 0.222 53 S C 1.838 176.470 174.600 0.052 0.000 1.008 53 S CA 0.535 58.765 58.200 0.049 0.000 0.928 53 S CB 0.094 63.334 63.200 0.067 0.000 0.781 53 S HN 0.548 nan 8.310 nan 0.000 0.518 54 G N 1.614 110.443 108.800 0.049 0.000 2.187 54 G HA2 -0.274 3.686 3.960 0.001 0.000 0.261 54 G HA3 -0.274 3.686 3.960 0.001 0.000 0.261 54 G C -0.071 174.855 174.900 0.042 0.000 1.000 54 G CA 0.701 45.822 45.100 0.034 0.000 0.718 54 G HN 0.628 nan 8.290 nan 0.000 0.519 55 K N 0.063 120.511 120.400 0.080 0.000 2.166 55 K HA 0.469 4.790 4.320 0.001 0.000 0.245 55 K C -2.790 173.845 176.600 0.059 0.000 0.967 55 K CA -2.252 54.093 56.287 0.096 0.000 0.863 55 K CB 1.614 34.220 32.500 0.176 0.000 1.107 55 K HN -0.110 nan 8.250 nan 0.000 0.436 56 P HA -0.015 nan 4.420 nan 0.000 0.261 56 P C -0.607 176.473 177.300 -0.366 0.000 1.183 56 P CA 0.273 63.292 63.100 -0.136 0.000 0.761 56 P CB 0.267 31.913 31.700 -0.089 0.000 0.785 57 L N 5.236 126.224 121.223 -0.392 0.000 2.384 57 L HA 0.258 4.598 4.340 0.001 0.000 0.258 57 L C 0.573 177.048 176.870 -0.658 0.000 1.266 57 L CA 0.226 54.695 54.840 -0.619 0.000 1.162 57 L CB -1.114 40.751 42.059 -0.322 0.000 1.375 57 L HN 0.618 nan 8.230 nan 0.000 0.420 58 H N -1.268 117.137 119.070 -1.108 0.000 3.139 58 H HA 0.115 4.672 4.556 0.001 0.000 0.325 58 H C -0.433 174.573 175.328 -0.537 0.000 1.146 58 H CA -0.762 54.825 56.048 -0.768 0.000 1.351 58 H CB 0.574 30.053 29.762 -0.472 0.000 2.005 58 H HN 0.090 nan 8.280 nan 0.000 0.517 59 Y N 1.880 121.918 120.300 -0.437 0.000 2.403 59 Y HA -0.053 4.497 4.550 0.001 0.000 0.291 59 Y C 1.520 177.179 175.900 -0.401 0.000 1.143 59 Y CA 0.653 58.563 58.100 -0.316 0.000 1.257 59 Y CB -0.203 38.112 38.460 -0.241 0.000 0.984 59 Y HN 0.429 nan 8.280 nan 0.000 0.550 60 K N 0.890 120.886 120.400 -0.673 0.000 2.466 60 K HA 0.029 4.349 4.320 0.001 0.000 0.278 60 K C 1.237 177.712 176.600 -0.209 0.000 1.048 60 K CA 1.129 57.132 56.287 -0.474 0.000 1.088 60 K CB -0.165 31.932 32.500 -0.672 0.000 0.884 60 K HN 0.595 nan 8.250 nan 0.000 0.478 61 G N 2.467 111.225 108.800 -0.071 0.000 2.241 61 G HA2 -0.319 3.642 3.960 0.001 0.000 0.244 61 G HA3 -0.319 3.642 3.960 0.001 0.000 0.244 61 G C 0.254 175.169 174.900 0.025 0.000 0.998 61 G CA 0.557 45.653 45.100 -0.006 0.000 0.621 61 G HN 0.804 nan 8.290 nan 0.000 0.519 62 S N 0.082 115.802 115.700 0.032 0.000 2.617 62 S HA 0.724 5.194 4.470 0.001 0.000 0.259 62 S C 0.452 175.056 174.600 0.007 0.000 1.301 62 S CA 0.961 59.197 58.200 0.060 0.000 0.984 62 S CB 1.606 64.896 63.200 0.150 0.000 0.954 62 S HN 1.776 nan 8.310 nan 0.000 0.572 63 T N -2.524 112.023 114.554 -0.011 0.000 2.858 63 T HA 0.674 5.024 4.350 0.001 0.000 0.285 63 T C -1.084 173.536 174.700 -0.134 0.000 1.052 63 T CA -0.846 61.251 62.100 -0.005 0.000 1.009 63 T CB 0.586 69.504 68.868 0.084 0.000 1.241 63 T HN 0.441 nan 8.240 nan 0.000 0.542 64 F N 2.480 122.456 119.950 0.044 0.000 2.293 64 F HA 0.317 4.844 4.527 0.001 0.000 0.370 64 F C 1.773 177.554 175.800 -0.032 0.000 1.090 64 F CA -0.794 57.179 58.000 -0.044 0.000 1.133 64 F CB 0.714 39.683 39.000 -0.050 0.000 1.360 64 F HN 0.788 nan 8.300 nan 0.000 0.489 65 H N 1.928 121.029 119.070 0.053 0.000 2.548 65 H HA 0.216 4.773 4.556 0.001 0.000 0.265 65 H C 0.273 175.620 175.328 0.031 0.000 0.969 65 H CA 0.081 56.148 56.048 0.032 0.000 1.155 65 H CB 0.472 30.230 29.762 -0.007 0.000 1.394 65 H HN 0.440 nan 8.280 nan 0.000 0.570 66 R N 1.320 121.596 120.500 -0.373 0.000 2.533 66 R HA 0.413 4.754 4.340 0.001 0.000 0.288 66 R C -1.787 174.429 176.300 -0.139 0.000 1.039 66 R CA -0.597 55.361 56.100 -0.238 0.000 0.909 66 R CB 2.388 32.486 30.300 -0.336 0.000 1.195 66 R HN 0.112 nan 8.270 nan 0.000 0.438 67 V N 2.664 122.527 119.914 -0.086 0.000 2.638 67 V HA 0.616 4.737 4.120 0.001 0.000 0.306 67 V C -0.862 175.179 176.094 -0.088 0.000 1.052 67 V CA -0.918 61.332 62.300 -0.083 0.000 0.885 67 V CB 2.004 33.775 31.823 -0.087 0.000 0.999 67 V HN 0.545 nan 8.190 nan 0.000 0.424 68 I N 3.667 124.189 120.570 -0.079 0.000 2.382 68 I HA 0.441 4.612 4.170 0.001 0.000 0.285 68 I C 0.321 176.364 176.117 -0.123 0.000 1.007 68 I CA -0.672 60.586 61.300 -0.070 0.000 1.142 68 I CB 1.385 39.383 38.000 -0.002 0.000 1.289 68 I HN 0.915 nan 8.210 nan 0.000 0.453 69 K N 6.960 127.238 120.400 -0.202 0.000 2.511 69 K HA -0.051 4.269 4.320 0.001 0.000 0.280 69 K C 0.441 176.924 176.600 -0.196 0.000 1.008 69 K CA 0.596 56.658 56.287 -0.375 0.000 1.050 69 K CB 0.290 32.617 32.500 -0.290 0.000 0.889 69 K HN 0.605 nan 8.250 nan 0.000 0.484 70 N N 1.834 120.403 118.700 -0.217 0.000 2.965 70 N HA -0.245 4.495 4.740 0.001 0.000 0.232 70 N C -0.214 175.348 175.510 0.087 0.000 0.913 70 N CA 1.736 54.796 53.050 0.016 0.000 0.981 70 N CB -1.221 37.309 38.487 0.072 0.000 1.077 70 N HN 0.630 nan 8.380 nan 0.000 0.589 71 F N -0.139 119.736 119.950 -0.125 0.000 2.212 71 F HA 0.468 4.996 4.527 0.001 0.000 0.262 71 F C 0.333 176.082 175.800 -0.084 0.000 0.906 71 F CA 0.892 58.836 58.000 -0.093 0.000 1.127 71 F CB 0.269 39.221 39.000 -0.081 0.000 1.178 71 F HN -0.007 nan 8.300 nan 0.000 0.779 72 M N 0.748 120.341 119.600 -0.011 0.000 3.084 72 M HA 0.477 4.958 4.480 0.001 0.000 0.273 72 M C -1.940 174.351 176.300 -0.015 0.000 1.242 72 M CA -1.081 54.189 55.300 -0.050 0.000 0.819 72 M CB 1.910 34.551 32.600 0.068 0.000 1.625 72 M HN 0.109 nan 8.290 nan 0.000 0.493 73 I N -1.353 119.226 120.570 0.015 0.000 2.582 73 I HA 0.811 4.982 4.170 0.001 0.000 0.292 73 I C -1.497 174.681 176.117 0.103 0.000 1.066 73 I CA -0.582 60.716 61.300 -0.003 0.000 1.053 73 I CB 2.184 40.096 38.000 -0.147 0.000 1.241 73 I HN 0.964 nan 8.210 nan 0.000 0.421 74 Q N 3.930 123.754 119.800 0.039 0.000 2.353 74 Q HA 0.813 5.154 4.340 0.001 0.000 0.268 74 Q C -0.954 174.869 176.000 -0.295 0.000 1.045 74 Q CA -0.631 55.099 55.803 -0.123 0.000 0.811 74 Q CB 2.527 31.142 28.738 -0.204 0.000 1.305 74 Q HN 1.086 nan 8.270 nan 0.000 0.447 75 G N -0.117 108.269 108.800 -0.690 0.000 2.815 75 G HA2 0.598 4.559 3.960 0.001 0.000 0.305 75 G HA3 0.598 4.559 3.960 0.001 0.000 0.305 75 G C 0.157 174.718 174.900 -0.564 0.000 1.277 75 G CA -0.145 44.500 45.100 -0.758 0.000 0.795 75 G HN 1.171 nan 8.290 nan 0.000 0.528 76 G N -0.775 107.870 108.800 -0.259 0.000 2.194 76 G HA2 -0.211 3.750 3.960 0.001 0.000 0.236 76 G HA3 -0.211 3.750 3.960 0.001 0.000 0.236 76 G C 0.173 175.241 174.900 0.280 0.000 0.987 76 G CA 0.692 45.922 45.100 0.218 0.000 0.635 76 G HN 0.921 nan 8.290 nan 0.000 0.520 77 D N 1.062 121.504 120.400 0.069 0.000 2.435 77 D HA 0.428 5.069 4.640 0.001 0.000 0.230 77 D C 1.469 177.735 176.300 -0.058 0.000 1.215 77 D CA -0.758 53.178 54.000 -0.108 0.000 0.947 77 D CB -0.651 40.001 40.800 -0.248 0.000 1.048 77 D HN 0.354 nan 8.370 nan 0.000 0.512 78 F N 1.022 121.017 119.950 0.074 0.000 2.797 78 F HA 0.141 4.669 4.527 0.001 0.000 0.302 78 F C 1.757 177.568 175.800 0.019 0.000 1.130 78 F CA 0.341 58.370 58.000 0.049 0.000 1.387 78 F CB -0.524 38.517 39.000 0.068 0.000 1.107 78 F HN 0.179 nan 8.300 nan 0.000 0.577 79 T N -3.144 111.311 114.554 -0.165 0.000 3.042 79 T HA 0.193 4.544 4.350 0.001 0.000 0.245 79 T C 1.520 176.189 174.700 -0.051 0.000 1.029 79 T CA 0.117 62.184 62.100 -0.055 0.000 1.120 79 T CB 0.008 68.795 68.868 -0.136 0.000 0.917 79 T HN 0.132 nan 8.240 nan 0.000 0.467 80 K N 0.607 120.944 120.400 -0.106 0.000 2.435 80 K HA 0.355 4.676 4.320 0.001 0.000 0.199 80 K C 1.571 178.108 176.600 -0.105 0.000 1.153 80 K CA 0.650 56.883 56.287 -0.091 0.000 0.974 80 K CB 0.411 32.847 32.500 -0.107 0.000 0.997 80 K HN 0.504 nan 8.250 nan 0.000 0.547 81 G N 3.904 112.619 108.800 -0.141 0.000 2.258 81 G HA2 -0.267 3.693 3.960 0.001 0.000 0.274 81 G HA3 -0.267 3.693 3.960 0.001 0.000 0.274 81 G C 0.012 174.763 174.900 -0.249 0.000 1.021 81 G CA 1.239 46.248 45.100 -0.152 0.000 0.798 81 G HN 0.503 nan 8.290 nan 0.000 0.507 82 D N -3.173 116.995 120.400 -0.388 0.000 2.530 82 D HA 0.405 5.045 4.640 0.001 0.000 0.253 82 D C 1.530 177.549 176.300 -0.467 0.000 1.338 82 D CA 0.888 54.671 54.000 -0.362 0.000 0.806 82 D CB -0.382 40.339 40.800 -0.133 0.000 1.160 82 D HN 1.417 nan 8.370 nan 0.000 0.514 83 G N 0.338 108.731 108.800 -0.677 0.000 2.218 83 G HA2 -0.312 3.649 3.960 0.001 0.000 0.216 83 G HA3 -0.312 3.649 3.960 0.001 0.000 0.216 83 G C 1.179 176.006 174.900 -0.122 0.000 0.994 83 G CA 0.645 45.577 45.100 -0.280 0.000 0.637 83 G HN 0.715 nan 8.290 nan 0.000 0.505 84 T N -1.209 113.262 114.554 -0.138 0.000 3.060 84 T HA 0.561 4.911 4.350 0.001 0.000 0.249 84 T C 1.419 176.062 174.700 -0.095 0.000 1.079 84 T CA 1.305 63.355 62.100 -0.084 0.000 1.013 84 T CB 0.766 69.594 68.868 -0.067 0.000 0.975 84 T HN 1.324 nan 8.240 nan 0.000 0.518 85 G N -0.106 108.609 108.800 -0.143 0.000 3.008 85 G HA2 0.646 4.607 3.960 0.001 0.000 0.181 85 G HA3 0.646 4.607 3.960 0.001 0.000 0.181 85 G C 0.256 175.021 174.900 -0.225 0.000 1.309 85 G CA -0.460 44.539 45.100 -0.169 0.000 1.009 85 G HN 1.142 nan 8.290 nan 0.000 0.584 86 G N -1.571 106.983 108.800 -0.410 0.000 2.690 86 G HA2 0.322 4.282 3.960 0.001 0.000 0.686 86 G HA3 0.322 4.282 3.960 0.001 0.000 0.686 86 G C -0.701 173.983 174.900 -0.360 0.000 1.277 86 G CA 0.293 45.010 45.100 -0.640 0.000 0.799 86 G HN 0.916 nan 8.290 nan 0.000 0.613 87 E N -0.818 119.225 120.200 -0.261 0.000 2.375 87 E HA 0.620 4.971 4.350 0.001 0.000 0.280 87 E C 0.314 177.056 176.600 0.236 0.000 0.972 87 E CA -0.177 56.267 56.400 0.074 0.000 0.782 87 E CB 1.567 31.335 29.700 0.113 0.000 1.229 87 E HN 1.322 nan 8.360 nan 0.000 0.439 88 S N 2.848 118.682 115.700 0.224 0.000 2.652 88 S HA 0.229 4.700 4.470 0.001 0.000 0.270 88 S C 1.485 176.062 174.600 -0.039 0.000 1.243 88 S CA -0.396 57.911 58.200 0.180 0.000 0.999 88 S CB 0.547 64.003 63.200 0.427 0.000 0.973 88 S HN 0.651 nan 8.310 nan 0.000 0.544 89 I N -1.747 118.615 120.570 -0.345 0.000 3.001 89 I HA 0.023 4.193 4.170 0.001 0.000 0.268 89 I C 0.780 176.626 176.117 -0.451 0.000 1.267 89 I CA 0.792 61.825 61.300 -0.446 0.000 1.472 89 I CB -0.573 37.067 38.000 -0.599 0.000 1.089 89 I HN 0.602 nan 8.210 nan 0.000 0.468 90 Y N 2.668 122.911 120.300 -0.094 0.000 2.490 90 Y HA 0.477 5.028 4.550 0.001 0.000 0.281 90 Y C 1.393 177.291 175.900 -0.004 0.000 1.174 90 Y CA -0.239 57.817 58.100 -0.073 0.000 1.295 90 Y CB -0.447 37.941 38.460 -0.120 0.000 1.062 90 Y HN 0.333 nan 8.280 nan 0.000 0.522 91 G N -0.208 108.660 108.800 0.114 0.000 3.421 91 G HA2 0.350 4.311 3.960 0.001 0.000 0.686 91 G HA3 0.350 4.311 3.960 0.001 0.000 0.686 91 G C 0.386 175.369 174.900 0.139 0.000 1.056 91 G CA -0.501 44.661 45.100 0.103 0.000 0.891 91 G HN 0.982 nan 8.290 nan 0.000 0.514 92 G N 1.842 110.713 108.800 0.119 0.000 2.547 92 G HA2 -0.005 3.955 3.960 0.001 0.000 0.271 92 G HA3 -0.005 3.955 3.960 0.001 0.000 0.271 92 G C 0.558 175.567 174.900 0.183 0.000 1.209 92 G CA 1.063 46.235 45.100 0.120 0.000 0.959 92 G HN 1.623 nan 8.290 nan 0.000 0.563 93 M N 0.420 120.125 119.600 0.174 0.000 2.573 93 M HA 0.725 5.206 4.480 0.001 0.000 0.309 93 M C -0.014 176.466 176.300 0.300 0.000 1.202 93 M CA -0.560 54.863 55.300 0.206 0.000 0.975 93 M CB 1.745 34.390 32.600 0.075 0.000 1.600 93 M HN 0.675 nan 8.290 nan 0.000 0.479 94 F N -2.071 117.940 119.950 0.102 0.000 2.611 94 F HA 0.679 5.207 4.527 0.001 0.000 0.324 94 F C -0.735 175.078 175.800 0.021 0.000 1.061 94 F CA -1.507 56.528 58.000 0.057 0.000 0.954 94 F CB 0.408 39.454 39.000 0.077 0.000 1.301 94 F HN 0.344 nan 8.300 nan 0.000 0.482 95 D N 0.922 121.378 120.400 0.092 0.000 2.368 95 D HA 0.099 4.740 4.640 0.001 0.000 0.240 95 D C -0.641 175.602 176.300 -0.095 0.000 1.169 95 D CA 0.220 54.207 54.000 -0.022 0.000 0.906 95 D CB 0.452 41.254 40.800 0.003 0.000 1.187 95 D HN 0.432 nan 8.370 nan 0.000 0.435 96 D N 1.457 121.777 120.400 -0.133 0.000 2.348 96 D HA 0.067 4.707 4.640 0.001 0.000 0.253 96 D C 0.513 176.647 176.300 -0.276 0.000 1.161 96 D CA 0.130 53.988 54.000 -0.236 0.000 0.876 96 D CB 0.801 41.453 40.800 -0.246 0.000 1.160 96 D HN 0.260 nan 8.370 nan 0.000 0.459 97 E N 0.747 120.789 120.200 -0.264 0.000 2.376 97 E HA 0.055 4.405 4.350 0.001 0.000 0.254 97 E C 0.297 176.656 176.600 -0.402 0.000 1.213 97 E CA -0.527 55.747 56.400 -0.210 0.000 0.945 97 E CB 0.992 30.640 29.700 -0.086 0.000 1.057 97 E HN 0.383 nan 8.360 nan 0.000 0.479 98 E N 0.849 120.911 120.200 -0.231 0.000 2.529 98 E HA -0.107 4.244 4.350 0.001 0.000 0.259 98 E C -0.771 175.706 176.600 -0.204 0.000 0.966 98 E CA -0.096 56.193 56.400 -0.186 0.000 0.937 98 E CB 0.286 29.960 29.700 -0.043 0.000 0.923 98 E HN 0.267 nan 8.360 nan 0.000 0.468 99 F N 5.094 125.069 119.950 0.042 0.000 2.668 99 F HA 0.018 4.546 4.527 0.001 0.000 0.365 99 F C 1.197 177.015 175.800 0.030 0.000 1.165 99 F CA -0.340 57.686 58.000 0.043 0.000 1.344 99 F CB -0.275 38.756 39.000 0.053 0.000 1.658 99 F HN 0.331 nan 8.300 nan 0.000 0.620 100 V N -0.246 119.742 119.914 0.124 0.000 2.223 100 V HA -0.247 3.874 4.120 0.001 0.000 0.244 100 V C 1.603 177.735 176.094 0.062 0.000 1.045 100 V CA 1.255 63.606 62.300 0.085 0.000 1.000 100 V CB -0.332 31.526 31.823 0.058 0.000 0.635 100 V HN 0.385 nan 8.190 nan 0.000 0.445 101 M N 0.320 119.933 119.600 0.021 0.000 2.243 101 M HA 0.225 4.706 4.480 0.001 0.000 0.341 101 M C -0.119 176.141 176.300 -0.067 0.000 1.130 101 M CA 0.863 56.124 55.300 -0.065 0.000 1.162 101 M CB 0.448 32.941 32.600 -0.179 0.000 1.497 101 M HN 0.218 nan 8.290 nan 0.000 0.456 102 K N 0.598 120.936 120.400 -0.104 0.000 2.350 102 K HA 0.379 4.700 4.320 0.001 0.000 0.241 102 K C -1.017 175.482 176.600 -0.168 0.000 0.994 102 K CA -0.929 55.316 56.287 -0.071 0.000 0.839 102 K CB 1.292 33.808 32.500 0.026 0.000 1.244 102 K HN 0.541 nan 8.250 nan 0.000 0.443 103 H N 1.108 120.156 119.070 -0.037 0.000 2.768 103 H HA 0.020 4.577 4.556 0.001 0.000 0.228 103 H C -0.283 175.016 175.328 -0.049 0.000 1.812 103 H CA -0.224 55.784 56.048 -0.066 0.000 1.273 103 H CB -0.546 29.187 29.762 -0.048 0.000 1.631 103 H HN 0.534 nan 8.280 nan 0.000 0.526 104 D N -0.370 120.041 120.400 0.019 0.000 2.328 104 D HA -0.040 4.600 4.640 0.001 0.000 0.226 104 D C 0.320 176.621 176.300 0.000 0.000 1.066 104 D CA -0.109 53.902 54.000 0.018 0.000 0.861 104 D CB 0.204 41.010 40.800 0.010 0.000 0.912 104 D HN 0.752 nan 8.370 nan 0.000 0.521 105 E N -1.455 118.730 120.200 -0.025 0.000 2.401 105 E HA 0.347 4.697 4.350 0.001 0.000 0.280 105 E C -3.223 173.325 176.600 -0.086 0.000 1.039 105 E CA -1.943 54.437 56.400 -0.033 0.000 0.814 105 E CB 1.240 30.934 29.700 -0.010 0.000 1.275 105 E HN -0.196 nan 8.360 nan 0.000 0.448 106 P HA 0.089 nan 4.420 nan 0.000 0.272 106 P C -0.214 176.957 177.300 -0.215 0.000 1.240 106 P CA -0.019 62.886 63.100 -0.326 0.000 0.791 106 P CB -0.017 31.410 31.700 -0.454 0.000 0.978 107 F N -3.584 116.303 119.950 -0.105 0.000 3.058 107 F HA -0.171 4.357 4.527 0.001 0.000 0.295 107 F C 0.398 176.103 175.800 -0.158 0.000 0.875 107 F CA 0.210 58.145 58.000 -0.108 0.000 1.150 107 F CB -2.355 36.603 39.000 -0.070 0.000 1.175 107 F HN -0.020 nan 8.300 nan 0.000 0.599 108 V N 0.884 120.717 119.914 -0.136 0.000 2.539 108 V HA 0.619 4.740 4.120 0.001 0.000 0.292 108 V C 0.188 176.061 176.094 -0.369 0.000 1.045 108 V CA -0.808 61.336 62.300 -0.260 0.000 0.945 108 V CB 2.063 33.711 31.823 -0.293 0.000 0.993 108 V HN -0.006 nan 8.190 nan 0.000 0.464 109 V N 5.001 124.588 119.914 -0.545 0.000 2.370 109 V HA 0.551 4.671 4.120 0.001 0.000 0.279 109 V C 0.128 175.624 176.094 -0.997 0.000 1.029 109 V CA -0.035 61.824 62.300 -0.736 0.000 0.870 109 V CB 1.262 32.517 31.823 -0.947 0.000 0.984 109 V HN 0.851 nan 8.190 nan 0.000 0.451 110 S N 4.903 120.128 115.700 -0.791 0.000 2.599 110 S HA 0.727 5.198 4.470 0.001 0.000 0.294 110 S C -0.595 174.008 174.600 0.004 0.000 1.094 110 S CA -0.832 57.061 58.200 -0.512 0.000 0.931 110 S CB 1.564 64.322 63.200 -0.737 0.000 1.093 110 S HN 0.545 nan 8.310 nan 0.000 0.488 111 M N 3.066 122.931 119.600 0.442 0.000 2.162 111 M HA 0.407 4.887 4.480 0.001 0.000 0.356 111 M C 0.379 177.127 176.300 0.745 0.000 1.303 111 M CA -0.421 55.220 55.300 0.568 0.000 1.116 111 M CB 0.358 33.191 32.600 0.387 0.000 1.632 111 M HN 0.767 nan 8.290 nan 0.000 0.469 112 A N 5.438 128.662 122.820 0.674 0.000 2.340 112 A HA 0.651 4.972 4.320 0.001 0.000 0.268 112 A C 0.165 177.983 177.584 0.390 0.000 1.100 112 A CA -0.492 51.884 52.037 0.565 0.000 0.803 112 A CB 0.441 19.666 19.000 0.375 0.000 1.043 112 A HN 1.003 nan 8.150 nan 0.000 0.488 113 N N 0.143 119.037 118.700 0.323 0.000 3.039 113 N HA 0.397 5.137 4.740 0.001 0.000 0.257 113 N C -1.337 174.229 175.510 0.095 0.000 1.497 113 N CA -0.891 52.249 53.050 0.150 0.000 0.861 113 N CB 1.056 39.584 38.487 0.068 0.000 1.479 113 N HN 0.280 nan 8.380 nan 0.000 0.547 114 K N 0.065 120.490 120.400 0.041 0.000 2.896 114 K HA 0.382 4.703 4.320 0.001 0.000 0.210 114 K C 0.118 176.719 176.600 0.002 0.000 1.116 114 K CA -0.138 56.163 56.287 0.023 0.000 1.050 114 K CB 0.657 33.168 32.500 0.019 0.000 0.812 114 K HN 0.927 nan 8.250 nan 0.000 0.462 115 G N 2.209 111.000 108.800 -0.015 0.000 2.371 115 G HA2 -0.106 3.854 3.960 0.001 0.000 0.663 115 G HA3 -0.106 3.854 3.960 0.001 0.000 0.663 115 G C -3.129 171.757 174.900 -0.023 0.000 1.311 115 G CA -1.219 43.866 45.100 -0.024 0.000 0.985 115 G HN -0.086 nan 8.290 nan 0.000 0.566 116 P HA 0.126 nan 4.420 nan 0.000 0.264 116 P C 0.102 177.406 177.300 0.005 0.000 1.183 116 P CA 0.524 63.634 63.100 0.016 0.000 0.763 116 P CB 0.154 31.870 31.700 0.028 0.000 0.807 117 N N 0.363 119.062 118.700 -0.001 0.000 2.725 117 N HA -0.135 4.606 4.740 0.001 0.000 0.251 117 N C -0.000 175.478 175.510 -0.053 0.000 1.031 117 N CA 1.526 54.553 53.050 -0.037 0.000 0.720 117 N CB -2.020 36.460 38.487 -0.011 0.000 0.930 117 N HN 0.658 nan 8.380 nan 0.000 0.543 118 T N -3.626 110.886 114.554 -0.071 0.000 3.448 118 T HA 0.174 4.524 4.350 0.001 0.000 0.271 118 T C 0.040 174.686 174.700 -0.090 0.000 1.002 118 T CA -0.688 61.380 62.100 -0.053 0.000 0.995 118 T CB 0.276 69.136 68.868 -0.014 0.000 1.153 118 T HN 0.038 nan 8.240 nan 0.000 0.510 119 N N 1.248 119.788 118.700 -0.267 0.000 2.497 119 N HA 0.422 5.163 4.740 0.001 0.000 0.271 119 N C 0.721 176.116 175.510 -0.193 0.000 1.142 119 N CA 0.218 53.026 53.050 -0.403 0.000 0.965 119 N CB 1.827 39.637 38.487 -1.128 0.000 1.077 119 N HN 0.593 nan 8.380 nan 0.000 0.462 120 G N 0.546 109.389 108.800 0.072 0.000 2.667 120 G HA2 0.051 4.012 3.960 0.001 0.000 0.209 120 G HA3 0.051 4.012 3.960 0.001 0.000 0.209 120 G C 0.627 175.735 174.900 0.348 0.000 1.963 120 G CA 0.045 45.279 45.100 0.223 0.000 0.728 120 G HN 0.530 nan 8.290 nan 0.000 0.807 121 S N -0.946 114.936 115.700 0.302 0.000 2.649 121 S HA 0.289 4.759 4.470 0.001 0.000 0.246 121 S C 0.536 175.496 174.600 0.601 0.000 1.057 121 S CA -0.162 58.318 58.200 0.466 0.000 1.051 121 S CB 0.254 63.744 63.200 0.483 0.000 1.018 121 S HN 0.383 nan 8.310 nan 0.000 0.569 122 Q N 1.291 121.336 119.800 0.409 0.000 2.327 122 Q HA 0.564 4.905 4.340 0.001 0.000 0.254 122 Q C -0.822 175.497 176.000 0.533 0.000 0.952 122 Q CA -0.286 55.745 55.803 0.380 0.000 0.884 122 Q CB 0.734 29.608 28.738 0.226 0.000 1.224 122 Q HN 0.645 nan 8.270 nan 0.000 0.422 123 F N 0.016 120.189 119.950 0.370 0.000 2.664 123 F HA 0.793 5.321 4.527 0.001 0.000 0.317 123 F C -1.438 174.615 175.800 0.420 0.000 1.108 123 F CA -1.757 56.497 58.000 0.423 0.000 0.957 123 F CB 1.088 40.377 39.000 0.482 0.000 1.365 123 F HN 0.415 nan 8.300 nan 0.000 0.475 124 F N -0.106 119.987 119.950 0.239 0.000 2.613 124 F HA 0.846 5.373 4.527 0.001 0.000 0.310 124 F C -1.883 174.013 175.800 0.160 0.000 1.085 124 F CA -2.034 56.012 58.000 0.076 0.000 0.945 124 F CB 1.491 40.488 39.000 -0.005 0.000 1.298 124 F HN 0.483 nan 8.300 nan 0.000 0.455 125 I N 2.714 123.398 120.570 0.190 0.000 2.382 125 I HA 0.355 4.526 4.170 0.001 0.000 0.286 125 I C 0.107 176.205 176.117 -0.031 0.000 1.002 125 I CA -0.753 60.571 61.300 0.040 0.000 1.135 125 I CB 2.129 40.220 38.000 0.152 0.000 1.288 125 I HN 0.886 nan 8.210 nan 0.000 0.448 126 T N 0.632 115.081 114.554 -0.174 0.000 2.828 126 T HA 0.250 4.601 4.350 0.001 0.000 0.290 126 T C 0.846 175.228 174.700 -0.529 0.000 1.019 126 T CA -0.112 61.763 62.100 -0.375 0.000 1.031 126 T CB 1.372 69.984 68.868 -0.425 0.000 1.001 126 T HN 0.742 nan 8.240 nan 0.000 0.531 127 T N -2.632 111.557 114.554 -0.608 0.000 3.091 127 T HA 0.395 4.746 4.350 0.001 0.000 0.277 127 T C 0.406 174.792 174.700 -0.522 0.000 0.996 127 T CA 0.142 61.807 62.100 -0.725 0.000 0.897 127 T CB -0.357 68.261 68.868 -0.417 0.000 1.109 127 T HN 1.127 nan 8.240 nan 0.000 0.534 128 T N -0.646 113.657 114.554 -0.418 0.000 2.840 128 T HA 0.591 4.941 4.350 0.001 0.000 0.317 128 T C -3.515 171.080 174.700 -0.174 0.000 1.401 128 T CA -1.591 60.379 62.100 -0.217 0.000 1.028 128 T CB 1.602 70.426 68.868 -0.073 0.000 1.317 128 T HN -0.144 nan 8.240 nan 0.000 0.495 129 P HA 0.452 nan 4.420 nan 0.000 0.269 129 P C -0.699 176.651 177.300 0.083 0.000 1.209 129 P CA -0.341 62.759 63.100 0.000 0.000 0.776 129 P CB 0.532 32.249 31.700 0.027 0.000 0.876 130 A N 3.714 126.599 122.820 0.108 0.000 3.453 130 A HA 0.347 4.668 4.320 0.001 0.000 0.262 130 A C -1.558 176.026 177.584 -0.000 0.000 1.026 130 A CA -0.830 51.297 52.037 0.150 0.000 0.938 130 A CB 0.389 19.466 19.000 0.129 0.000 1.246 130 A HN 0.307 nan 8.150 nan 0.000 0.546 131 P HA -0.234 nan 4.420 nan 0.000 0.221 131 P C 1.009 178.339 177.300 0.050 0.000 1.145 131 P CA 1.751 64.907 63.100 0.094 0.000 0.795 131 P CB -0.364 31.400 31.700 0.106 0.000 0.775 132 H N -1.588 117.484 119.070 0.002 0.000 2.545 132 H HA 0.101 4.657 4.556 0.001 0.000 0.282 132 H C 1.800 177.103 175.328 -0.041 0.000 1.020 132 H CA 0.324 56.358 56.048 -0.023 0.000 1.243 132 H CB -1.096 28.645 29.762 -0.034 0.000 1.377 132 H HN 0.108 nan 8.280 nan 0.000 0.581 133 L N 0.276 121.193 121.223 -0.510 0.000 2.567 133 L HA 0.090 4.430 4.340 0.001 0.000 0.225 133 L C 0.147 176.949 176.870 -0.113 0.000 1.119 133 L CA -0.312 54.292 54.840 -0.394 0.000 0.871 133 L CB -0.204 41.401 42.059 -0.756 0.000 1.036 133 L HN 0.233 nan 8.230 nan 0.000 0.459 134 N N 1.697 120.391 118.700 -0.010 0.000 2.454 134 N HA -0.026 4.714 4.740 0.001 0.000 0.254 134 N C 0.481 175.898 175.510 -0.156 0.000 1.228 134 N CA 0.383 53.491 53.050 0.096 0.000 0.900 134 N CB 0.210 38.753 38.487 0.092 0.000 1.089 134 N HN 0.106 nan 8.380 nan 0.000 0.449 135 N N 0.170 118.605 118.700 -0.442 0.000 2.878 135 N HA -0.193 4.548 4.740 0.001 0.000 0.247 135 N C 0.261 175.010 175.510 -1.268 0.000 1.021 135 N CA 0.864 53.213 53.050 -1.169 0.000 0.873 135 N CB -1.101 37.086 38.487 -0.500 0.000 1.128 135 N HN 0.597 nan 8.380 nan 0.000 0.571 136 I N -1.455 118.689 120.570 -0.710 0.000 4.228 136 I HA 0.069 4.239 4.170 0.001 0.000 0.298 136 I C 0.145 176.143 176.117 -0.199 0.000 1.206 136 I CA 0.144 61.212 61.300 -0.387 0.000 1.322 136 I CB 0.283 38.150 38.000 -0.222 0.000 1.411 136 I HN 0.020 nan 8.210 nan 0.000 0.454 137 H N 2.168 121.390 119.070 0.253 0.000 2.489 137 H HA 0.413 4.970 4.556 0.001 0.000 0.343 137 H C -0.722 174.944 175.328 0.564 0.000 1.086 137 H CA -0.566 55.766 56.048 0.473 0.000 1.198 137 H CB 2.738 32.845 29.762 0.575 0.000 1.490 137 H HN -0.198 nan 8.280 nan 0.000 0.504 138 V N 4.577 124.829 119.914 0.564 0.000 2.439 138 V HA -0.001 4.119 4.120 0.001 0.000 0.271 138 V C 0.590 176.855 176.094 0.285 0.000 1.040 138 V CA -0.361 62.159 62.300 0.367 0.000 1.002 138 V CB 0.679 32.596 31.823 0.155 0.000 1.000 138 V HN 0.416 nan 8.190 nan 0.000 0.477 139 V N 7.081 127.046 119.914 0.086 0.000 2.498 139 V HA 0.302 4.422 4.120 0.001 0.000 0.279 139 V C 0.467 176.526 176.094 -0.058 0.000 1.048 139 V CA 0.052 62.243 62.300 -0.181 0.000 0.967 139 V CB 0.833 32.395 31.823 -0.434 0.000 0.988 139 V HN 0.934 nan 8.190 nan 0.000 0.473 140 F N 1.689 121.510 119.950 -0.215 0.000 2.915 140 F HA 0.804 5.331 4.527 0.001 0.000 0.347 140 F C 0.517 176.212 175.800 -0.174 0.000 1.104 140 F CA -0.053 57.856 58.000 -0.152 0.000 1.126 140 F CB 0.126 39.087 39.000 -0.065 0.000 1.145 140 F HN 0.548 nan 8.300 nan 0.000 0.541 141 G N 0.486 108.825 108.800 -0.768 0.000 2.645 141 G HA2 0.571 4.531 3.960 0.001 0.000 0.292 141 G HA3 0.571 4.531 3.960 0.001 0.000 0.292 141 G C -2.230 172.391 174.900 -0.466 0.000 1.415 141 G CA -0.911 43.891 45.100 -0.497 0.000 0.785 141 G HN 0.062 nan 8.290 nan 0.000 0.483 142 K N -0.043 120.240 120.400 -0.195 0.000 2.523 142 K HA 0.485 4.805 4.320 0.001 0.000 0.257 142 K C -0.947 175.637 176.600 -0.026 0.000 0.932 142 K CA -0.539 55.680 56.287 -0.113 0.000 0.812 142 K CB 2.488 34.975 32.500 -0.021 0.000 1.326 142 K HN 0.352 nan 8.250 nan 0.000 0.433 143 V N 4.036 123.950 119.914 0.000 0.000 2.508 143 V HA 0.043 4.164 4.120 0.001 0.000 0.281 143 V C 1.417 177.502 176.094 -0.016 0.000 1.041 143 V CA -0.028 62.275 62.300 0.004 0.000 1.016 143 V CB 1.050 32.879 31.823 0.011 0.000 0.984 143 V HN 0.649 nan 8.190 nan 0.000 0.478 144 V N 1.658 121.565 119.914 -0.012 0.000 3.523 144 V HA 0.364 4.485 4.120 0.001 0.000 0.255 144 V C 0.616 176.680 176.094 -0.049 0.000 1.226 144 V CA 0.792 63.082 62.300 -0.017 0.000 1.092 144 V CB 0.307 32.137 31.823 0.013 0.000 0.817 144 V HN 0.848 nan 8.190 nan 0.000 0.458 145 S N -1.474 114.193 115.700 -0.056 0.000 2.550 145 S HA 0.683 5.154 4.470 0.001 0.000 0.270 145 S C 0.423 174.976 174.600 -0.078 0.000 1.145 145 S CA 0.324 58.482 58.200 -0.070 0.000 0.852 145 S CB 1.185 64.365 63.200 -0.035 0.000 1.119 145 S HN 1.966 nan 8.310 nan 0.000 0.465 146 G N 1.883 110.624 108.800 -0.098 0.000 2.137 146 G HA2 -0.277 3.684 3.960 0.001 0.000 0.237 146 G HA3 -0.277 3.684 3.960 0.001 0.000 0.237 146 G C 0.785 175.591 174.900 -0.158 0.000 1.002 146 G CA 0.509 45.558 45.100 -0.085 0.000 0.702 146 G HN 1.029 nan 8.290 nan 0.000 0.515 147 Q N 0.528 120.136 119.800 -0.320 0.000 2.364 147 Q HA -0.075 4.266 4.340 0.001 0.000 0.207 147 Q C 1.950 177.750 176.000 -0.334 0.000 0.970 147 Q CA 1.530 56.950 55.803 -0.637 0.000 0.888 147 Q CB -0.291 27.561 28.738 -1.477 0.000 0.951 147 Q HN 0.779 nan 8.270 nan 0.000 0.469 148 E N 1.613 121.705 120.200 -0.179 0.000 2.216 148 E HA -0.095 4.256 4.350 0.001 0.000 0.192 148 E C 1.975 178.565 176.600 -0.016 0.000 0.988 148 E CA 1.195 57.559 56.400 -0.060 0.000 0.834 148 E CB -0.575 29.094 29.700 -0.051 0.000 0.772 148 E HN 0.240 nan 8.360 nan 0.000 0.479 149 V N 0.680 120.576 119.914 -0.031 0.000 2.719 149 V HA -0.109 4.011 4.120 0.001 0.000 0.252 149 V C 2.186 178.269 176.094 -0.018 0.000 1.065 149 V CA 1.036 63.328 62.300 -0.013 0.000 1.086 149 V CB -0.073 31.747 31.823 -0.005 0.000 0.700 149 V HN 0.116 nan 8.190 nan 0.000 0.467 150 V N 1.547 121.461 119.914 0.000 0.000 2.307 150 V HA -0.202 3.918 4.120 0.001 0.000 0.245 150 V C 2.951 179.097 176.094 0.086 0.000 1.045 150 V CA 2.701 65.018 62.300 0.029 0.000 1.024 150 V CB -1.050 30.883 31.823 0.184 0.000 0.651 150 V HN 0.819 nan 8.190 nan 0.000 0.449 151 T N -0.868 113.793 114.554 0.178 0.000 2.951 151 T HA -0.227 4.124 4.350 0.001 0.000 0.268 151 T C 1.864 176.703 174.700 0.231 0.000 1.073 151 T CA 1.773 64.023 62.100 0.250 0.000 1.134 151 T CB -0.164 68.877 68.868 0.289 0.000 0.884 151 T HN 0.387 nan 8.240 nan 0.000 0.479 152 K N 0.985 121.454 120.400 0.114 0.000 2.026 152 K HA 0.093 4.413 4.320 0.001 0.000 0.208 152 K C 2.140 178.782 176.600 0.070 0.000 1.048 152 K CA 1.576 57.915 56.287 0.086 0.000 0.929 152 K CB -0.662 31.860 32.500 0.037 0.000 0.713 152 K HN 0.529 nan 8.250 nan 0.000 0.439 153 I N 0.856 121.428 120.570 0.003 0.000 2.252 153 I HA -0.214 3.956 4.170 0.001 0.000 0.245 153 I C 2.539 178.624 176.117 -0.054 0.000 1.102 153 I CA 1.449 62.714 61.300 -0.060 0.000 1.385 153 I CB -0.357 37.515 38.000 -0.214 0.000 1.064 153 I HN 0.416 nan 8.210 nan 0.000 0.414 154 E N 0.752 120.922 120.200 -0.050 0.000 2.160 154 E HA -0.240 4.111 4.350 0.001 0.000 0.195 154 E C 1.314 177.747 176.600 -0.279 0.000 0.991 154 E CA 1.443 57.751 56.400 -0.154 0.000 0.810 154 E CB 0.011 29.617 29.700 -0.157 0.000 0.742 154 E HN 0.551 nan 8.360 nan 0.000 0.466 155 Y N 0.273 120.568 120.300 -0.009 0.000 2.532 155 Y HA 0.231 4.782 4.550 0.001 0.000 0.283 155 Y C 0.303 176.202 175.900 -0.001 0.000 1.181 155 Y CA -0.303 57.797 58.100 -0.001 0.000 1.256 155 Y CB 0.288 38.750 38.460 0.004 0.000 1.112 155 Y HN -0.050 nan 8.280 nan 0.000 0.521 156 L N 0.940 122.198 121.223 0.059 0.000 2.439 156 L HA 0.098 4.438 4.340 0.001 0.000 0.269 156 L C 0.678 177.564 176.870 0.026 0.000 1.179 156 L CA -0.282 54.586 54.840 0.045 0.000 0.828 156 L CB 0.613 42.687 42.059 0.026 0.000 1.106 156 L HN 0.048 nan 8.230 nan 0.000 0.467 157 K N 1.628 122.048 120.400 0.033 0.000 2.451 157 K HA 0.090 4.410 4.320 0.001 0.000 0.280 157 K C -0.122 176.486 176.600 0.013 0.000 1.020 157 K CA 0.004 56.305 56.287 0.024 0.000 1.008 157 K CB 0.498 33.014 32.500 0.026 0.000 0.917 157 K HN 0.752 nan 8.250 nan 0.000 0.478 158 T N 0.503 115.060 114.554 0.004 0.000 2.926 158 T HA 0.378 4.729 4.350 0.001 0.000 0.289 158 T C -0.191 174.511 174.700 0.002 0.000 1.054 158 T CA -1.114 60.987 62.100 0.001 0.000 1.015 158 T CB 1.232 70.092 68.868 -0.014 0.000 1.167 158 T HN 0.675 nan 8.240 nan 0.000 0.526 159 N N -0.346 118.357 118.700 0.004 0.000 2.566 159 N HA 0.286 5.027 4.740 0.001 0.000 0.299 159 N C 1.423 176.932 175.510 -0.002 0.000 1.277 159 N CA -0.251 52.801 53.050 0.004 0.000 0.965 159 N CB 0.061 38.554 38.487 0.009 0.000 1.142 159 N HN 0.698 nan 8.380 nan 0.000 0.596 160 S N -1.787 113.912 115.700 -0.002 0.000 2.442 160 S HA -0.166 4.304 4.470 0.001 0.000 0.236 160 S C 1.219 175.814 174.600 -0.008 0.000 1.007 160 S CA 0.869 59.065 58.200 -0.007 0.000 0.965 160 S CB -0.436 62.760 63.200 -0.006 0.000 0.773 160 S HN 0.669 nan 8.310 nan 0.000 0.504 161 K N 0.952 121.351 120.400 -0.002 0.000 2.417 161 K HA 0.124 4.445 4.320 0.001 0.000 0.196 161 K C -0.214 176.386 176.600 0.000 0.000 1.023 161 K CA 0.180 56.468 56.287 0.002 0.000 1.122 161 K CB -0.144 32.363 32.500 0.013 0.000 0.850 161 K HN 0.248 nan 8.250 nan 0.000 0.521 162 N N 0.858 119.552 118.700 -0.010 0.000 2.828 162 N HA -0.219 4.521 4.740 0.001 0.000 0.248 162 N C -0.459 175.043 175.510 -0.013 0.000 1.044 162 N CA 0.842 53.879 53.050 -0.021 0.000 0.851 162 N CB -1.051 37.413 38.487 -0.038 0.000 1.136 162 N HN 0.388 nan 8.380 nan 0.000 0.572 163 R N 1.385 121.891 120.500 0.010 0.000 2.308 163 R HA 0.296 4.636 4.340 0.001 0.000 0.305 163 R C -2.457 173.857 176.300 0.024 0.000 1.053 163 R CA -1.187 54.931 56.100 0.029 0.000 0.957 163 R CB 0.817 31.148 30.300 0.052 0.000 1.022 163 R HN -0.171 nan 8.270 nan 0.000 0.461 164 P HA -0.051 nan 4.420 nan 0.000 0.268 164 P C 0.147 177.468 177.300 0.035 0.000 1.205 164 P CA -0.235 62.881 63.100 0.028 0.000 0.771 164 P CB 0.603 32.326 31.700 0.039 0.000 0.858 165 L N 2.439 123.680 121.223 0.029 0.000 2.093 165 L HA -0.020 4.320 4.340 0.001 0.000 0.208 165 L C 1.325 178.216 176.870 0.035 0.000 1.085 165 L CA 1.355 56.212 54.840 0.029 0.000 0.755 165 L CB -1.573 40.501 42.059 0.025 0.000 0.904 165 L HN 0.359 nan 8.230 nan 0.000 0.435 166 A N -1.061 121.782 122.820 0.039 0.000 2.304 166 A HA 0.188 4.509 4.320 0.001 0.000 0.271 166 A C -0.156 177.461 177.584 0.056 0.000 1.091 166 A CA -0.485 51.578 52.037 0.044 0.000 0.812 166 A CB 0.018 19.043 19.000 0.042 0.000 1.056 166 A HN 0.137 nan 8.150 nan 0.000 0.489 167 D N 1.256 121.691 120.400 0.058 0.000 2.365 167 D HA 0.338 4.979 4.640 0.001 0.000 0.237 167 D C -0.709 175.645 176.300 0.090 0.000 1.190 167 D CA 0.310 54.353 54.000 0.071 0.000 0.867 167 D CB 1.040 41.877 40.800 0.061 0.000 1.050 167 D HN 0.116 nan 8.370 nan 0.000 0.491 168 V N 4.111 124.097 119.914 0.121 0.000 2.304 168 V HA 0.206 4.327 4.120 0.001 0.000 0.269 168 V C 0.448 176.665 176.094 0.205 0.000 1.036 168 V CA -0.608 61.794 62.300 0.170 0.000 0.840 168 V CB 1.307 33.256 31.823 0.209 0.000 1.036 168 V HN 0.174 nan 8.190 nan 0.000 0.466 169 V N 5.968 125.982 119.914 0.168 0.000 2.581 169 V HA 0.466 4.587 4.120 0.001 0.000 0.303 169 V C 0.133 176.319 176.094 0.154 0.000 1.041 169 V CA -0.662 61.721 62.300 0.138 0.000 0.907 169 V CB 2.427 34.305 31.823 0.092 0.000 0.994 169 V HN 0.659 nan 8.190 nan 0.000 0.442 170 I N 4.767 125.406 120.570 0.115 0.000 2.311 170 I HA 0.099 4.269 4.170 0.001 0.000 0.297 170 I C 1.282 177.442 176.117 0.073 0.000 1.131 170 I CA 0.140 61.506 61.300 0.111 0.000 1.289 170 I CB 0.514 38.542 38.000 0.046 0.000 1.446 170 I HN 0.658 nan 8.210 nan 0.000 0.524 171 L N 5.964 127.246 121.223 0.098 0.000 1.976 171 L HA -0.099 4.242 4.340 0.001 0.000 0.209 171 L C 0.623 177.541 176.870 0.080 0.000 1.071 171 L CA 1.674 56.564 54.840 0.084 0.000 0.746 171 L CB 0.075 42.192 42.059 0.097 0.000 0.890 171 L HN 0.659 nan 8.230 nan 0.000 0.432 172 N N -1.583 117.190 118.700 0.122 0.000 2.312 172 N HA 0.449 5.189 4.740 0.001 0.000 0.296 172 N C -1.183 174.366 175.510 0.065 0.000 1.193 172 N CA -0.101 53.036 53.050 0.146 0.000 0.773 172 N CB 2.107 40.772 38.487 0.298 0.000 1.435 172 N HN 0.289 nan 8.380 nan 0.000 0.484 173 C N -1.998 117.209 119.300 -0.155 0.000 3.284 173 C HA 0.995 5.456 4.460 0.001 0.000 0.338 173 C C 0.262 174.744 174.990 -0.845 0.000 1.237 173 C CA -0.568 58.091 59.018 -0.600 0.000 1.276 173 C CB 1.196 28.766 27.740 -0.284 0.000 1.601 173 C HN 0.934 nan 8.230 nan 0.000 0.494 174 G N 0.617 108.653 108.800 -1.275 0.000 2.336 174 G HA2 0.485 4.445 3.960 0.001 0.000 0.286 174 G HA3 0.485 4.445 3.960 0.001 0.000 0.286 174 G C -2.119 172.546 174.900 -0.392 0.000 1.269 174 G CA -0.211 44.504 45.100 -0.642 0.000 0.873 174 G HN 1.139 nan 8.290 nan 0.000 0.494 175 E N -0.902 119.318 120.200 0.034 0.000 2.222 175 E HA 0.678 5.029 4.350 0.001 0.000 0.272 175 E C -1.132 175.663 176.600 0.325 0.000 0.982 175 E CA -0.672 55.825 56.400 0.161 0.000 0.842 175 E CB 1.584 31.336 29.700 0.086 0.000 1.144 175 E HN 0.290 nan 8.360 nan 0.000 0.397 176 L N 2.995 124.371 121.223 0.255 0.000 2.303 176 L HA 0.386 4.727 4.340 0.001 0.000 0.266 176 L C -0.244 176.686 176.870 0.099 0.000 1.011 176 L CA -0.806 54.143 54.840 0.181 0.000 0.818 176 L CB 1.761 43.924 42.059 0.174 0.000 1.326 176 L HN 0.535 nan 8.230 nan 0.000 0.435 177 V N 0.000 119.949 119.914 0.058 0.000 2.409 177 V HA 0.000 4.121 4.120 0.001 0.000 0.244 177 V CA 0.000 62.322 62.300 0.036 0.000 1.235 177 V CB 0.000 31.834 31.823 0.019 0.000 1.184 177 V HN 0.000 nan 8.190 nan 0.000 0.556