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 3d4n_1_A DATA FIRST_RESID 21 DATA SEQUENCE QPLNEEFRPE MLQGKKVIVT GASKGIGREM AYHLAKMGAH VVVTARSKET DATA SEQUENCE LQKVVSHCLE LGAASAHYIA GTMEDMTFAE QFVAQAGKLM GGLDMLILNH DATA SEQUENCE ITNTSLNLFH DDIHHVRKSM EVNFLSYVVL TVAALPMLKQ SNGSIVVVSS DATA SEQUENCE LAGKVAYPMV AAYSASKFAL DGFFSSIRKE YSVSRVNVSI TLCVLGLIDT DATA SEQUENCE ETAMKAVSXI VHMQAAPKEE CALEIIKGGA LRQEEVYYDS SLWTTLLIRN DATA SEQUENCE PSRKILEFLY ST 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 21 Q HA 0.000 nan 4.340 nan 0.000 0.214 21 Q C 0.000 176.027 176.000 0.046 0.000 1.003 21 Q CA 0.000 55.832 55.803 0.048 0.000 1.022 21 Q CB 0.000 28.765 28.738 0.045 0.000 1.108 22 P HA 0.512 nan 4.420 nan 0.000 0.297 22 P C -0.441 176.883 177.300 0.039 0.000 1.307 22 P CA -0.624 62.502 63.100 0.043 0.000 0.773 22 P CB 0.990 32.716 31.700 0.042 0.000 1.265 23 L N 1.060 122.309 121.223 0.042 0.000 2.294 23 L HA 0.356 4.712 4.340 0.027 0.000 0.283 23 L C 1.353 178.246 176.870 0.039 0.000 1.015 23 L CA -0.372 54.492 54.840 0.040 0.000 0.831 23 L CB 0.665 42.751 42.059 0.045 0.000 1.217 23 L HN 0.302 nan 8.230 nan 0.000 0.420 24 N N 1.912 120.630 118.700 0.031 0.000 2.348 24 N HA -0.150 4.606 4.740 0.027 0.000 0.185 24 N C 0.449 175.977 175.510 0.030 0.000 1.019 24 N CA 0.752 53.819 53.050 0.027 0.000 0.880 24 N CB 0.322 38.821 38.487 0.020 0.000 0.965 24 N HN 0.735 nan 8.380 nan 0.000 0.437 25 E N 1.332 121.550 120.200 0.031 0.000 2.369 25 E HA 0.157 4.524 4.350 0.027 0.000 0.255 25 E C -0.477 176.152 176.600 0.048 0.000 1.172 25 E CA -0.402 56.016 56.400 0.030 0.000 0.932 25 E CB 0.765 30.476 29.700 0.019 0.000 1.040 25 E HN 0.074 nan 8.360 nan 0.000 0.454 26 E N 0.014 120.241 120.200 0.046 0.000 2.369 26 E HA 0.141 4.507 4.350 0.027 0.000 0.255 26 E C -0.808 175.853 176.600 0.102 0.000 1.172 26 E CA -0.539 55.907 56.400 0.077 0.000 0.932 26 E CB 0.521 30.256 29.700 0.058 0.000 1.040 26 E HN 0.402 nan 8.360 nan 0.000 0.454 27 F N 1.005 120.955 119.950 0.000 0.000 2.396 27 F HA 0.371 4.914 4.527 0.028 0.000 0.343 27 F C -0.530 175.267 175.800 -0.004 0.000 1.104 27 F CA -0.470 57.528 58.000 -0.004 0.000 1.161 27 F CB 0.625 39.618 39.000 -0.011 0.000 1.146 27 F HN 0.222 nan 8.300 nan 0.000 0.522 28 R N 6.150 125.996 120.500 -1.090 0.000 2.628 28 R HA 0.373 4.729 4.340 0.027 0.000 0.288 28 R C -2.170 173.370 176.300 -1.266 0.000 0.980 28 R CA -1.877 53.636 56.100 -0.979 0.000 0.891 28 R CB 0.945 31.004 30.300 -0.401 0.000 1.188 28 R HN 0.312 nan 8.270 nan 0.000 0.450 29 P HA -0.258 nan 4.420 nan 0.000 0.220 29 P C 0.154 177.341 177.300 -0.187 0.000 1.155 29 P CA 1.468 64.395 63.100 -0.288 0.000 0.880 29 P CB 0.336 31.991 31.700 -0.076 0.000 0.790 30 E N -1.206 118.875 120.200 -0.197 0.000 2.401 30 E HA -0.089 4.277 4.350 0.027 0.000 0.199 30 E C 1.861 178.411 176.600 -0.083 0.000 1.023 30 E CA 0.787 57.123 56.400 -0.107 0.000 0.859 30 E CB -0.968 28.675 29.700 -0.095 0.000 0.780 30 E HN 0.381 nan 8.360 nan 0.000 0.523 31 M N -0.378 119.146 119.600 -0.128 0.000 2.549 31 M HA -0.055 4.442 4.480 0.027 0.000 0.260 31 M C 0.897 177.219 176.300 0.036 0.000 1.076 31 M CA 0.704 55.980 55.300 -0.040 0.000 1.090 31 M CB 0.168 32.749 32.600 -0.031 0.000 1.418 31 M HN 0.096 nan 8.290 nan 0.000 0.486 32 L N -0.629 120.623 121.223 0.049 0.000 2.575 32 L HA 0.198 4.554 4.340 0.027 0.000 0.228 32 L C 1.015 177.919 176.870 0.057 0.000 1.075 32 L CA 0.606 55.495 54.840 0.083 0.000 0.867 32 L CB -0.577 41.560 42.059 0.129 0.000 1.097 32 L HN 0.309 nan 8.230 nan 0.000 0.485 33 Q N 0.494 120.311 119.800 0.029 0.000 2.264 33 Q HA 0.158 4.514 4.340 0.027 0.000 0.296 33 Q C 1.095 177.120 176.000 0.042 0.000 1.103 33 Q CA 1.019 56.833 55.803 0.018 0.000 0.967 33 Q CB 0.150 28.886 28.738 -0.002 0.000 1.090 33 Q HN 0.523 nan 8.270 nan 0.000 0.379 34 G N 3.210 112.045 108.800 0.057 0.000 2.162 34 G HA2 -0.226 3.750 3.960 0.027 0.000 0.260 34 G HA3 -0.226 3.750 3.960 0.027 0.000 0.260 34 G C -0.261 174.766 174.900 0.212 0.000 0.976 34 G CA -0.096 45.100 45.100 0.161 0.000 0.655 34 G HN 0.470 nan 8.290 nan 0.000 0.533 35 K N 0.710 121.195 120.400 0.142 0.000 2.249 35 K HA 0.365 4.701 4.320 0.027 0.000 0.280 35 K C 0.437 177.124 176.600 0.144 0.000 1.033 35 K CA -0.252 56.105 56.287 0.116 0.000 0.946 35 K CB 1.076 33.626 32.500 0.084 0.000 1.005 35 K HN 0.341 nan 8.250 nan 0.000 0.469 36 K N 1.671 122.129 120.400 0.096 0.000 2.284 36 K HA 0.286 4.622 4.320 0.027 0.000 0.287 36 K C -0.498 176.143 176.600 0.069 0.000 1.081 36 K CA -0.404 55.934 56.287 0.086 0.000 0.910 36 K CB 0.887 33.388 32.500 0.001 0.000 1.088 36 K HN 0.146 nan 8.250 nan 0.000 0.478 37 V N 5.319 125.288 119.914 0.092 0.000 2.531 37 V HA 0.362 4.498 4.120 0.027 0.000 0.301 37 V C -0.227 175.922 176.094 0.092 0.000 1.034 37 V CA -0.861 61.487 62.300 0.081 0.000 0.865 37 V CB 1.549 33.425 31.823 0.088 0.000 0.995 37 V HN 0.653 nan 8.190 nan 0.000 0.424 38 I N 4.572 125.193 120.570 0.084 0.000 2.440 38 I HA 0.492 4.678 4.170 0.027 0.000 0.294 38 I C -0.588 175.611 176.117 0.137 0.000 0.995 38 I CA -0.463 60.918 61.300 0.136 0.000 1.306 38 I CB 1.804 39.886 38.000 0.138 0.000 1.407 38 I HN 0.298 nan 8.210 nan 0.000 0.501 39 V N 4.400 124.414 119.914 0.165 0.000 2.525 39 V HA 0.339 4.476 4.120 0.027 0.000 0.299 39 V C 0.122 176.283 176.094 0.112 0.000 1.034 39 V CA -0.686 61.681 62.300 0.112 0.000 0.863 39 V CB 1.799 33.673 31.823 0.086 0.000 0.999 39 V HN 0.850 nan 8.190 nan 0.000 0.423 40 T N 0.613 115.218 114.554 0.085 0.000 2.918 40 T HA 0.603 4.969 4.350 0.027 0.000 0.283 40 T C 0.990 175.748 174.700 0.097 0.000 1.001 40 T CA 0.287 62.429 62.100 0.070 0.000 1.041 40 T CB 1.497 70.469 68.868 0.173 0.000 1.028 40 T HN 2.072 nan 8.240 nan 0.000 0.511 41 G N 0.489 109.336 108.800 0.079 0.000 2.356 41 G HA2 0.003 3.980 3.960 0.027 0.000 0.296 41 G HA3 0.003 3.980 3.960 0.027 0.000 0.296 41 G C 0.495 175.419 174.900 0.040 0.000 1.022 41 G CA 0.050 45.208 45.100 0.097 0.000 0.961 41 G HN 1.590 nan 8.290 nan 0.000 0.510 42 A N -0.128 122.701 122.820 0.015 0.000 2.708 42 A HA 0.669 5.005 4.320 0.027 0.000 0.293 42 A C 1.862 179.423 177.584 -0.037 0.000 1.303 42 A CA 1.194 53.226 52.037 -0.008 0.000 0.949 42 A CB -0.104 18.908 19.000 0.020 0.000 1.121 42 A HN 1.503 nan 8.150 nan 0.000 0.542 43 S N -0.075 115.601 115.700 -0.040 0.000 2.503 43 S HA 0.174 4.660 4.470 0.027 0.000 0.217 43 S C 0.707 175.262 174.600 -0.075 0.000 0.999 43 S CA 0.367 58.532 58.200 -0.057 0.000 0.914 43 S CB -0.161 63.005 63.200 -0.056 0.000 0.782 43 S HN 0.670 nan 8.310 nan 0.000 0.520 44 K N -1.160 119.196 120.400 -0.073 0.000 2.428 44 K HA 0.654 4.990 4.320 0.027 0.000 0.279 44 K C 0.726 177.279 176.600 -0.080 0.000 1.041 44 K CA -0.756 55.481 56.287 -0.083 0.000 0.887 44 K CB -0.017 32.452 32.500 -0.051 0.000 1.535 44 K HN 0.196 nan 8.250 nan 0.000 0.417 45 G N 1.005 109.762 108.800 -0.071 0.000 2.627 45 G HA2 -0.354 3.622 3.960 0.027 0.000 0.312 45 G HA3 -0.354 3.622 3.960 0.027 0.000 0.312 45 G C 0.862 175.723 174.900 -0.064 0.000 1.299 45 G CA 0.820 45.889 45.100 -0.050 0.000 0.989 45 G HN 0.664 nan 8.290 nan 0.000 0.547 46 I N 1.662 122.214 120.570 -0.031 0.000 2.226 46 I HA -0.074 4.112 4.170 0.027 0.000 0.245 46 I C 3.118 179.210 176.117 -0.041 0.000 1.100 46 I CA 1.860 63.144 61.300 -0.028 0.000 1.374 46 I CB -0.797 37.198 38.000 -0.007 0.000 1.057 46 I HN 0.640 nan 8.210 nan 0.000 0.413 47 G N 0.811 109.590 108.800 -0.034 0.000 2.491 47 G HA2 -0.328 3.648 3.960 0.027 0.000 0.218 47 G HA3 -0.328 3.648 3.960 0.027 0.000 0.218 47 G C 1.757 176.607 174.900 -0.083 0.000 1.180 47 G CA 1.079 46.160 45.100 -0.031 0.000 0.774 47 G HN 0.324 nan 8.290 nan 0.000 0.562 48 R N 0.289 120.692 120.500 -0.161 0.000 2.091 48 R HA -0.090 4.266 4.340 0.027 0.000 0.238 48 R C 2.379 178.366 176.300 -0.521 0.000 1.136 48 R CA 1.627 57.513 56.100 -0.357 0.000 0.959 48 R CB -0.188 29.852 30.300 -0.433 0.000 0.856 48 R HN 0.262 nan 8.270 nan 0.000 0.437 49 E N 0.427 120.436 120.200 -0.317 0.000 2.153 49 E HA -0.208 4.158 4.350 0.027 0.000 0.194 49 E C 2.007 178.597 176.600 -0.016 0.000 0.988 49 E CA 1.359 57.642 56.400 -0.194 0.000 0.811 49 E CB -0.190 29.476 29.700 -0.057 0.000 0.746 49 E HN 0.509 nan 8.360 nan 0.000 0.466 50 M N 0.263 119.873 119.600 0.015 0.000 2.099 50 M HA -0.104 4.392 4.480 0.027 0.000 0.262 50 M C 2.446 178.817 176.300 0.118 0.000 1.067 50 M CA 1.494 56.850 55.300 0.093 0.000 1.124 50 M CB -0.330 32.295 32.600 0.042 0.000 1.353 50 M HN 0.070 nan 8.290 nan 0.000 0.410 51 A N -0.055 122.813 122.820 0.080 0.000 1.908 51 A HA -0.208 4.128 4.320 0.027 0.000 0.218 51 A C 1.877 179.618 177.584 0.261 0.000 1.181 51 A CA 1.613 53.739 52.037 0.148 0.000 0.627 51 A CB -1.098 17.984 19.000 0.138 0.000 0.818 51 A HN 0.442 nan 8.150 nan 0.000 0.445 52 Y N -0.072 120.243 120.300 0.025 0.000 2.097 52 Y HA -0.223 4.344 4.550 0.028 0.000 0.282 52 Y C 2.694 178.569 175.900 -0.042 0.000 1.152 52 Y CA 1.268 59.358 58.100 -0.017 0.000 1.136 52 Y CB -1.210 37.216 38.460 -0.057 0.000 0.975 52 Y HN 0.477 nan 8.280 nan 0.000 0.498 53 H N -0.529 118.662 119.070 0.202 0.000 2.353 53 H HA -0.101 4.471 4.556 0.026 0.000 0.300 53 H C 2.466 177.852 175.328 0.096 0.000 1.090 53 H CA 1.457 57.575 56.048 0.118 0.000 1.327 53 H CB -0.510 29.297 29.762 0.075 0.000 1.383 53 H HN 0.300 nan 8.280 nan 0.000 0.508 54 L N 0.079 121.432 121.223 0.216 0.000 2.046 54 L HA -0.155 4.201 4.340 0.027 0.000 0.208 54 L C 2.876 179.802 176.870 0.094 0.000 1.077 54 L CA 1.066 55.992 54.840 0.144 0.000 0.747 54 L CB -0.423 41.709 42.059 0.123 0.000 0.896 54 L HN 0.199 nan 8.230 nan 0.000 0.432 55 A N -0.275 122.593 122.820 0.079 0.000 1.902 55 A HA -0.226 4.110 4.320 0.027 0.000 0.217 55 A C 2.305 179.881 177.584 -0.013 0.000 1.181 55 A CA 1.608 53.651 52.037 0.009 0.000 0.623 55 A CB -0.398 18.591 19.000 -0.019 0.000 0.818 55 A HN 0.289 nan 8.150 nan 0.000 0.443 56 K N -1.128 119.280 120.400 0.014 0.000 2.281 56 K HA -0.068 4.269 4.320 0.027 0.000 0.203 56 K C 1.488 178.109 176.600 0.034 0.000 1.046 56 K CA 1.558 57.854 56.287 0.016 0.000 0.938 56 K CB -0.221 32.319 32.500 0.067 0.000 0.737 56 K HN 0.558 nan 8.250 nan 0.000 0.458 57 M N -1.044 118.589 119.600 0.055 0.000 2.428 57 M HA 0.119 4.615 4.480 0.027 0.000 0.239 57 M C 0.647 176.954 176.300 0.011 0.000 1.121 57 M CA 0.318 55.648 55.300 0.050 0.000 1.019 57 M CB 1.114 33.773 32.600 0.098 0.000 1.485 57 M HN 0.259 nan 8.290 nan 0.000 0.484 58 G N 1.526 110.316 108.800 -0.016 0.000 2.182 58 G HA2 -0.163 3.813 3.960 0.027 0.000 0.248 58 G HA3 -0.163 3.813 3.960 0.027 0.000 0.248 58 G C 0.038 174.892 174.900 -0.076 0.000 1.042 58 G CA 0.078 45.142 45.100 -0.060 0.000 0.775 58 G HN 0.661 nan 8.290 nan 0.000 0.501 59 A N 0.059 122.857 122.820 -0.037 0.000 2.271 59 A HA 0.705 5.042 4.320 0.027 0.000 0.288 59 A C 0.394 177.931 177.584 -0.079 0.000 1.094 59 A CA -0.501 51.534 52.037 -0.005 0.000 0.828 59 A CB 0.434 19.471 19.000 0.061 0.000 1.091 59 A HN 0.480 nan 8.150 nan 0.000 0.493 60 H N 0.189 119.281 119.070 0.036 0.000 2.620 60 H HA 0.421 4.993 4.556 0.027 0.000 0.313 60 H C -0.364 174.995 175.328 0.053 0.000 1.075 60 H CA 0.219 56.291 56.048 0.039 0.000 1.397 60 H CB 1.165 30.950 29.762 0.038 0.000 1.446 60 H HN 0.552 nan 8.280 nan 0.000 0.493 61 V N 1.294 121.300 119.914 0.153 0.000 2.638 61 V HA 0.519 4.655 4.120 0.027 0.000 0.306 61 V C -0.472 175.718 176.094 0.161 0.000 1.052 61 V CA -0.831 61.551 62.300 0.136 0.000 0.885 61 V CB 1.740 33.629 31.823 0.110 0.000 0.999 61 V HN 0.373 nan 8.190 nan 0.000 0.424 62 V N 5.581 125.601 119.914 0.176 0.000 2.444 62 V HA 0.679 4.816 4.120 0.027 0.000 0.294 62 V C 0.179 176.441 176.094 0.280 0.000 1.022 62 V CA -0.198 62.239 62.300 0.228 0.000 0.850 62 V CB 1.698 33.629 31.823 0.179 0.000 0.992 62 V HN 1.114 nan 8.190 nan 0.000 0.426 63 V N 2.196 122.282 119.914 0.286 0.000 2.975 63 V HA 0.989 5.125 4.120 0.027 0.000 0.318 63 V C -0.229 176.005 176.094 0.233 0.000 1.077 63 V CA -0.344 62.098 62.300 0.236 0.000 1.000 63 V CB 1.988 33.913 31.823 0.170 0.000 1.066 63 V HN 0.856 nan 8.190 nan 0.000 0.452 64 T N 0.187 114.786 114.554 0.075 0.000 2.821 64 T HA 0.871 5.237 4.350 0.027 0.000 0.306 64 T C -0.788 173.867 174.700 -0.076 0.000 1.313 64 T CA 0.377 62.448 62.100 -0.048 0.000 1.012 64 T CB 1.542 70.121 68.868 -0.481 0.000 1.298 64 T HN 2.538 nan 8.240 nan 0.000 0.502 65 A N 1.745 124.517 122.820 -0.080 0.000 2.402 65 A HA 0.548 4.884 4.320 0.027 0.000 0.295 65 A C 0.253 177.772 177.584 -0.109 0.000 1.001 65 A CA -0.393 51.590 52.037 -0.090 0.000 0.592 65 A CB 0.188 19.152 19.000 -0.060 0.000 1.404 65 A HN 0.791 nan 8.150 nan 0.000 0.493 66 R N 0.214 120.644 120.500 -0.116 0.000 2.080 66 R HA 0.123 4.480 4.340 0.027 0.000 0.222 66 R C 0.223 176.466 176.300 -0.095 0.000 1.107 66 R CA 1.352 57.373 56.100 -0.131 0.000 0.980 66 R CB -0.107 30.123 30.300 -0.117 0.000 0.879 66 R HN 0.573 nan 8.270 nan 0.000 0.439 67 S N 2.525 118.173 115.700 -0.086 0.000 2.416 67 S HA 0.052 4.539 4.470 0.027 0.000 0.302 67 S C 0.946 175.463 174.600 -0.138 0.000 1.120 67 S CA -0.290 57.857 58.200 -0.089 0.000 1.067 67 S CB 1.133 64.288 63.200 -0.075 0.000 1.057 67 S HN 0.304 nan 8.310 nan 0.000 0.518 68 K N 2.859 123.177 120.400 -0.138 0.000 2.147 68 K HA -0.162 4.174 4.320 0.027 0.000 0.205 68 K C 0.915 177.318 176.600 -0.329 0.000 1.049 68 K CA 1.365 57.486 56.287 -0.276 0.000 0.936 68 K CB -0.100 32.358 32.500 -0.071 0.000 0.722 68 K HN 0.341 nan 8.250 nan 0.000 0.446 69 E N 1.267 121.369 120.200 -0.164 0.000 2.023 69 E HA -0.178 4.188 4.350 0.027 0.000 0.196 69 E C 2.282 178.803 176.600 -0.131 0.000 1.003 69 E CA 2.611 58.940 56.400 -0.117 0.000 0.809 69 E CB -0.633 29.029 29.700 -0.063 0.000 0.755 69 E HN 0.659 nan 8.360 nan 0.000 0.449 70 T N -0.350 114.133 114.554 -0.118 0.000 2.777 70 T HA -0.105 4.261 4.350 0.027 0.000 0.266 70 T C 2.008 176.638 174.700 -0.117 0.000 1.040 70 T CA 0.853 62.898 62.100 -0.092 0.000 1.141 70 T CB -0.516 68.308 68.868 -0.072 0.000 0.868 70 T HN 0.024 nan 8.240 nan 0.000 0.444 71 L N 0.813 121.913 121.223 -0.205 0.000 2.043 71 L HA -0.228 4.128 4.340 0.027 0.000 0.212 71 L C 3.200 179.928 176.870 -0.236 0.000 1.075 71 L CA 1.918 56.608 54.840 -0.250 0.000 0.752 71 L CB -0.675 41.106 42.059 -0.462 0.000 0.891 71 L HN 0.400 nan 8.230 nan 0.000 0.432 72 Q N -0.311 119.285 119.800 -0.341 0.000 2.135 72 Q HA -0.258 4.098 4.340 0.027 0.000 0.204 72 Q C 2.221 178.232 176.000 0.018 0.000 0.981 72 Q CA 1.690 57.428 55.803 -0.108 0.000 0.856 72 Q CB -0.045 28.651 28.738 -0.071 0.000 0.902 72 Q HN 0.455 nan 8.270 nan 0.000 0.425 73 K N -0.245 120.156 120.400 0.001 0.000 2.057 73 K HA -0.092 4.244 4.320 0.027 0.000 0.206 73 K C 2.075 178.751 176.600 0.126 0.000 1.050 73 K CA 1.078 57.395 56.287 0.051 0.000 0.935 73 K CB -0.027 32.489 32.500 0.026 0.000 0.715 73 K HN 0.011 nan 8.250 nan 0.000 0.439 74 V N 0.984 120.979 119.914 0.135 0.000 2.295 74 V HA -0.239 3.897 4.120 0.027 0.000 0.246 74 V C 2.221 178.469 176.094 0.257 0.000 1.049 74 V CA 1.536 63.998 62.300 0.269 0.000 1.024 74 V CB -0.249 31.669 31.823 0.158 0.000 0.648 74 V HN 0.100 nan 8.190 nan 0.000 0.447 75 V N -0.101 119.918 119.914 0.174 0.000 2.295 75 V HA -0.248 3.888 4.120 0.027 0.000 0.246 75 V C 2.546 178.697 176.094 0.095 0.000 1.049 75 V CA 2.397 64.785 62.300 0.148 0.000 1.024 75 V CB -0.645 31.301 31.823 0.204 0.000 0.648 75 V HN 0.592 nan 8.190 nan 0.000 0.447 76 S N -1.476 114.285 115.700 0.102 0.000 2.382 76 S HA -0.246 4.240 4.470 0.027 0.000 0.228 76 S C 1.951 176.580 174.600 0.048 0.000 1.027 76 S CA 1.521 59.761 58.200 0.067 0.000 0.991 76 S CB -0.492 62.752 63.200 0.073 0.000 0.823 76 S HN 0.718 nan 8.310 nan 0.000 0.469 77 H N -0.033 119.011 119.070 -0.043 0.000 2.395 77 H HA -0.030 4.543 4.556 0.027 0.000 0.299 77 H C 2.037 177.239 175.328 -0.209 0.000 1.070 77 H CA 1.287 57.234 56.048 -0.168 0.000 1.356 77 H CB -0.130 29.453 29.762 -0.299 0.000 1.401 77 H HN 0.387 nan 8.280 nan 0.000 0.524 78 C N 0.732 119.973 119.300 -0.097 0.000 2.413 78 C HA -0.138 4.338 4.460 0.027 0.000 0.277 78 C C 3.004 177.904 174.990 -0.149 0.000 1.265 78 C CA 0.624 59.576 59.018 -0.109 0.000 1.752 78 C CB -1.058 26.701 27.740 0.033 0.000 1.998 78 C HN 0.495 nan 8.230 nan 0.000 0.489 79 L N 0.118 121.272 121.223 -0.115 0.000 2.093 79 L HA -0.129 4.228 4.340 0.027 0.000 0.208 79 L C 2.689 179.474 176.870 -0.142 0.000 1.085 79 L CA 1.378 56.151 54.840 -0.111 0.000 0.755 79 L CB -0.759 41.256 42.059 -0.075 0.000 0.904 79 L HN 0.408 nan 8.230 nan 0.000 0.435 80 E N 0.221 120.309 120.200 -0.186 0.000 2.160 80 E HA -0.202 4.164 4.350 0.027 0.000 0.195 80 E C 2.174 178.603 176.600 -0.284 0.000 0.991 80 E CA 0.991 57.256 56.400 -0.225 0.000 0.810 80 E CB 0.040 29.582 29.700 -0.264 0.000 0.742 80 E HN 0.495 nan 8.360 nan 0.000 0.466 81 L N -1.248 119.755 121.223 -0.367 0.000 2.509 81 L HA 0.094 4.450 4.340 0.027 0.000 0.222 81 L C 1.377 178.140 176.870 -0.177 0.000 1.123 81 L CA 0.621 55.268 54.840 -0.323 0.000 0.856 81 L CB 0.412 42.230 42.059 -0.401 0.000 0.985 81 L HN 0.313 nan 8.230 nan 0.000 0.456 82 G N -0.400 108.311 108.800 -0.148 0.000 2.183 82 G HA2 -0.166 3.810 3.960 0.027 0.000 0.168 82 G HA3 -0.166 3.810 3.960 0.027 0.000 0.168 82 G C 0.404 175.242 174.900 -0.102 0.000 1.008 82 G CA -0.226 44.811 45.100 -0.105 0.000 0.677 82 G HN 0.382 nan 8.290 nan 0.000 0.498 83 A N 0.382 123.135 122.820 -0.111 0.000 2.587 83 A HA 0.615 4.951 4.320 0.027 0.000 0.235 83 A C 1.875 179.365 177.584 -0.158 0.000 1.044 83 A CA 1.270 53.239 52.037 -0.112 0.000 0.754 83 A CB 0.213 19.158 19.000 -0.092 0.000 0.968 83 A HN 1.871 nan 8.150 nan 0.000 0.509 84 A N 2.543 125.213 122.820 -0.250 0.000 1.877 84 A HA 0.247 4.583 4.320 0.027 0.000 0.216 84 A C 1.334 178.731 177.584 -0.312 0.000 1.186 84 A CA 1.944 53.741 52.037 -0.399 0.000 0.620 84 A CB -0.595 17.868 19.000 -0.894 0.000 0.822 84 A HN 2.125 nan 8.150 nan 0.000 0.443 85 S N -3.581 111.966 115.700 -0.255 0.000 2.570 85 S HA 0.724 5.210 4.470 0.027 0.000 0.270 85 S C -0.850 173.688 174.600 -0.103 0.000 1.149 85 S CA -0.096 58.056 58.200 -0.080 0.000 0.837 85 S CB 1.557 64.874 63.200 0.194 0.000 1.124 85 S HN 1.661 nan 8.310 nan 0.000 0.465 86 A N 2.099 124.750 122.820 -0.282 0.000 2.547 86 A HA 0.714 5.050 4.320 0.027 0.000 0.279 86 A C -1.173 176.190 177.584 -0.369 0.000 1.088 86 A CA -0.591 51.330 52.037 -0.192 0.000 0.796 86 A CB 0.653 19.606 19.000 -0.079 0.000 1.308 86 A HN 0.836 nan 8.150 nan 0.000 0.415 87 H N 0.832 119.975 119.070 0.120 0.000 2.865 87 H HA 0.613 5.185 4.556 0.027 0.000 0.372 87 H C -1.367 174.070 175.328 0.182 0.000 1.173 87 H CA -0.223 55.885 56.048 0.099 0.000 1.147 87 H CB 2.164 31.942 29.762 0.027 0.000 1.805 87 H HN 0.780 nan 8.280 nan 0.000 0.553 88 Y N -0.321 120.129 120.300 0.250 0.000 2.462 88 Y HA 0.683 5.250 4.550 0.027 0.000 0.346 88 Y C -1.305 174.727 175.900 0.219 0.000 0.976 88 Y CA -1.211 57.013 58.100 0.207 0.000 1.044 88 Y CB 1.145 39.690 38.460 0.142 0.000 1.230 88 Y HN 0.393 nan 8.280 nan 0.000 0.455 89 I N 4.088 124.914 120.570 0.427 0.000 2.439 89 I HA 0.667 4.853 4.170 0.027 0.000 0.285 89 I C -0.501 175.887 176.117 0.451 0.000 1.021 89 I CA -1.241 60.295 61.300 0.395 0.000 1.091 89 I CB 1.793 40.072 38.000 0.466 0.000 1.242 89 I HN 0.932 nan 8.210 nan 0.000 0.439 90 A N 4.697 127.779 122.820 0.436 0.000 2.309 90 A HA 0.941 5.278 4.320 0.027 0.000 0.298 90 A C 0.195 177.801 177.584 0.036 0.000 1.165 90 A CA -0.127 52.047 52.037 0.229 0.000 0.821 90 A CB 1.000 20.104 19.000 0.174 0.000 1.102 90 A HN 0.928 nan 8.150 nan 0.000 0.500 91 G N -0.632 107.919 108.800 -0.415 0.000 2.489 91 G HA2 0.519 4.495 3.960 0.027 0.000 0.305 91 G HA3 0.519 4.495 3.960 0.027 0.000 0.305 91 G C -0.955 173.377 174.900 -0.946 0.000 1.311 91 G CA 0.254 44.552 45.100 -1.337 0.000 0.813 91 G HN 0.990 nan 8.290 nan 0.000 0.480 92 T N 0.695 114.705 114.554 -0.907 0.000 2.792 92 T HA 0.429 4.795 4.350 0.027 0.000 0.280 92 T C 1.172 175.726 174.700 -0.243 0.000 0.990 92 T CA -0.595 61.260 62.100 -0.408 0.000 0.960 92 T CB 0.821 69.550 68.868 -0.231 0.000 0.939 92 T HN 0.307 nan 8.240 nan 0.000 0.439 93 M N 3.317 122.836 119.600 -0.135 0.000 2.686 93 M HA 0.091 4.587 4.480 0.027 0.000 0.246 93 M C 1.455 177.789 176.300 0.057 0.000 1.096 93 M CA 0.727 56.017 55.300 -0.016 0.000 1.076 93 M CB -0.799 31.691 32.600 -0.183 0.000 1.504 93 M HN 0.742 nan 8.290 nan 0.000 0.524 94 E N -0.047 120.166 120.200 0.021 0.000 2.274 94 E HA -0.094 4.272 4.350 0.027 0.000 0.194 94 E C 0.431 177.060 176.600 0.048 0.000 0.996 94 E CA 0.375 56.800 56.400 0.041 0.000 0.840 94 E CB 0.120 29.834 29.700 0.023 0.000 0.772 94 E HN 0.310 nan 8.360 nan 0.000 0.491 95 D N 0.335 120.766 120.400 0.052 0.000 2.373 95 D HA 0.057 4.713 4.640 0.027 0.000 0.227 95 D C 0.799 177.188 176.300 0.148 0.000 1.091 95 D CA -0.200 53.852 54.000 0.088 0.000 0.840 95 D CB 0.940 41.787 40.800 0.079 0.000 1.060 95 D HN -0.132 nan 8.370 nan 0.000 0.502 96 M N 2.233 121.897 119.600 0.107 0.000 2.492 96 M HA -0.047 4.449 4.480 0.027 0.000 0.262 96 M C 1.593 177.950 176.300 0.096 0.000 1.090 96 M CA 0.587 55.945 55.300 0.097 0.000 1.110 96 M CB -0.836 31.798 32.600 0.056 0.000 1.407 96 M HN 0.275 nan 8.290 nan 0.000 0.470 97 T N 0.868 115.486 114.554 0.107 0.000 2.770 97 T HA -0.096 4.271 4.350 0.027 0.000 0.263 97 T C 1.540 176.313 174.700 0.121 0.000 1.039 97 T CA 1.060 63.216 62.100 0.093 0.000 1.142 97 T CB -0.424 68.496 68.868 0.087 0.000 0.868 97 T HN 0.324 nan 8.240 nan 0.000 0.435 98 F N 2.622 122.595 119.950 0.038 0.000 2.046 98 F HA -0.105 4.437 4.527 0.026 0.000 0.297 98 F C 2.504 178.360 175.800 0.093 0.000 1.123 98 F CA 1.357 59.390 58.000 0.055 0.000 1.199 98 F CB -0.867 38.149 39.000 0.026 0.000 0.972 98 F HN 0.149 nan 8.300 nan 0.000 0.474 99 A N 0.076 122.981 122.820 0.141 0.000 1.896 99 A HA -0.371 3.965 4.320 0.027 0.000 0.220 99 A C 2.228 179.809 177.584 -0.004 0.000 1.206 99 A CA 2.337 54.404 52.037 0.051 0.000 0.647 99 A CB -1.423 17.658 19.000 0.136 0.000 0.828 99 A HN 0.675 nan 8.150 nan 0.000 0.455 100 E N -0.588 119.613 120.200 0.002 0.000 2.023 100 E HA -0.287 4.079 4.350 0.027 0.000 0.196 100 E C 2.230 178.786 176.600 -0.073 0.000 1.003 100 E CA 1.664 58.053 56.400 -0.018 0.000 0.809 100 E CB -0.239 29.460 29.700 -0.002 0.000 0.755 100 E HN 0.774 nan 8.360 nan 0.000 0.449 101 Q N -0.540 119.203 119.800 -0.095 0.000 2.170 101 Q HA -0.172 4.184 4.340 0.027 0.000 0.203 101 Q C 2.054 177.931 176.000 -0.205 0.000 0.976 101 Q CA 1.338 57.066 55.803 -0.125 0.000 0.858 101 Q CB -0.282 28.408 28.738 -0.080 0.000 0.907 101 Q HN 0.381 nan 8.270 nan 0.000 0.433 102 F N 0.743 120.403 119.950 -0.484 0.000 2.126 102 F HA -0.215 4.329 4.527 0.027 0.000 0.299 102 F C 1.858 177.507 175.800 -0.252 0.000 1.096 102 F CA 1.113 58.805 58.000 -0.513 0.000 1.255 102 F CB -0.327 38.194 39.000 -0.799 0.000 0.997 102 F HN -0.202 nan 8.300 nan 0.000 0.479 103 V N 0.761 120.396 119.914 -0.465 0.000 2.307 103 V HA -0.260 3.876 4.120 0.027 0.000 0.245 103 V C 2.832 178.705 176.094 -0.368 0.000 1.045 103 V CA 1.812 63.826 62.300 -0.476 0.000 1.024 103 V CB -1.518 30.204 31.823 -0.169 0.000 0.651 103 V HN 0.517 nan 8.190 nan 0.000 0.449 104 A N -0.987 121.687 122.820 -0.244 0.000 1.877 104 A HA -0.324 4.012 4.320 0.027 0.000 0.216 104 A C 2.232 179.694 177.584 -0.203 0.000 1.186 104 A CA 2.251 54.180 52.037 -0.180 0.000 0.620 104 A CB -0.598 18.329 19.000 -0.122 0.000 0.822 104 A HN 0.594 nan 8.150 nan 0.000 0.443 105 Q N -0.751 118.908 119.800 -0.235 0.000 2.061 105 Q HA -0.163 4.193 4.340 0.027 0.000 0.204 105 Q C 2.272 178.126 176.000 -0.244 0.000 0.984 105 Q CA 1.730 57.410 55.803 -0.205 0.000 0.846 105 Q CB -0.343 28.294 28.738 -0.168 0.000 0.902 105 Q HN 0.636 nan 8.270 nan 0.000 0.421 106 A N 0.086 122.670 122.820 -0.393 0.000 1.902 106 A HA -0.109 4.227 4.320 0.027 0.000 0.217 106 A C 2.206 179.657 177.584 -0.223 0.000 1.181 106 A CA 1.643 53.471 52.037 -0.348 0.000 0.623 106 A CB -1.159 17.479 19.000 -0.603 0.000 0.818 106 A HN 0.591 nan 8.150 nan 0.000 0.443 107 G N -0.572 108.093 108.800 -0.225 0.000 2.402 107 G HA2 -0.222 3.754 3.960 0.027 0.000 0.216 107 G HA3 -0.222 3.754 3.960 0.027 0.000 0.216 107 G C 1.650 176.475 174.900 -0.124 0.000 1.162 107 G CA 1.138 46.147 45.100 -0.152 0.000 0.777 107 G HN 0.559 nan 8.290 nan 0.000 0.539 108 K N -0.059 120.264 120.400 -0.128 0.000 2.026 108 K HA 0.030 4.366 4.320 0.027 0.000 0.208 108 K C 2.420 178.957 176.600 -0.106 0.000 1.048 108 K CA 1.105 57.328 56.287 -0.106 0.000 0.929 108 K CB -0.324 32.115 32.500 -0.102 0.000 0.713 108 K HN 0.317 nan 8.250 nan 0.000 0.439 109 L N 0.514 121.665 121.223 -0.121 0.000 1.990 109 L HA -0.241 4.115 4.340 0.027 0.000 0.213 109 L C 2.258 179.072 176.870 -0.094 0.000 1.072 109 L CA 1.698 56.465 54.840 -0.122 0.000 0.755 109 L CB -0.129 41.839 42.059 -0.152 0.000 0.889 109 L HN 0.360 nan 8.230 nan 0.000 0.432 110 M N -1.363 118.184 119.600 -0.088 0.000 2.419 110 M HA 0.052 4.548 4.480 0.027 0.000 0.264 110 M C 1.393 177.607 176.300 -0.145 0.000 1.082 110 M CA 1.060 56.299 55.300 -0.102 0.000 1.119 110 M CB 0.135 32.690 32.600 -0.074 0.000 1.398 110 M HN 0.606 nan 8.290 nan 0.000 0.453 111 G N 0.322 109.054 108.800 -0.113 0.000 2.176 111 G HA2 -0.059 3.917 3.960 0.027 0.000 0.232 111 G HA3 -0.059 3.917 3.960 0.027 0.000 0.232 111 G C 0.288 175.134 174.900 -0.090 0.000 0.986 111 G CA -0.176 44.863 45.100 -0.102 0.000 0.643 111 G HN 0.847 nan 8.290 nan 0.000 0.522 112 G N -1.550 107.196 108.800 -0.090 0.000 2.350 112 G HA2 0.548 4.524 3.960 0.027 0.000 0.282 112 G HA3 0.548 4.524 3.960 0.027 0.000 0.282 112 G C -1.969 172.892 174.900 -0.065 0.000 1.314 112 G CA 0.065 45.121 45.100 -0.073 0.000 0.915 112 G HN 1.541 nan 8.290 nan 0.000 0.499 113 L N -0.019 121.176 121.223 -0.047 0.000 2.493 113 L HA 0.686 5.042 4.340 0.027 0.000 0.265 113 L C -0.183 176.681 176.870 -0.011 0.000 0.954 113 L CA -0.493 54.329 54.840 -0.030 0.000 0.844 113 L CB 2.118 44.154 42.059 -0.039 0.000 1.302 113 L HN 0.672 nan 8.230 nan 0.000 0.405 114 D N 3.329 123.734 120.400 0.008 0.000 2.463 114 D HA 0.189 4.845 4.640 0.027 0.000 0.237 114 D C -0.071 176.246 176.300 0.028 0.000 1.013 114 D CA 0.660 54.671 54.000 0.019 0.000 0.910 114 D CB 0.899 41.719 40.800 0.033 0.000 1.080 114 D HN 0.448 nan 8.370 nan 0.000 0.498 115 M N 1.485 121.106 119.600 0.034 0.000 2.224 115 M HA 0.278 4.774 4.480 0.027 0.000 0.281 115 M C -2.161 174.162 176.300 0.037 0.000 1.025 115 M CA -0.719 54.604 55.300 0.038 0.000 0.954 115 M CB 2.454 35.080 32.600 0.044 0.000 1.639 115 M HN -0.198 nan 8.290 nan 0.000 0.461 116 L N 7.064 128.308 121.223 0.035 0.000 2.264 116 L HA 0.580 4.936 4.340 0.027 0.000 0.287 116 L C -1.425 175.449 176.870 0.006 0.000 1.039 116 L CA -0.028 54.832 54.840 0.034 0.000 0.829 116 L CB 0.739 42.824 42.059 0.045 0.000 1.211 116 L HN 0.682 nan 8.230 nan 0.000 0.427 117 I N 6.650 127.224 120.570 0.007 0.000 2.297 117 I HA 0.245 4.432 4.170 0.027 0.000 0.291 117 I C -0.621 175.453 176.117 -0.073 0.000 1.033 117 I CA -0.401 60.882 61.300 -0.030 0.000 1.253 117 I CB 0.866 38.864 38.000 -0.003 0.000 1.396 117 I HN 0.457 nan 8.210 nan 0.000 0.476 118 L N 7.054 128.161 121.223 -0.193 0.000 2.276 118 L HA 0.388 4.744 4.340 0.027 0.000 0.286 118 L C 0.844 177.519 176.870 -0.324 0.000 1.024 118 L CA -0.065 54.510 54.840 -0.441 0.000 0.826 118 L CB 0.891 42.396 42.059 -0.923 0.000 1.211 118 L HN 0.666 nan 8.230 nan 0.000 0.422 119 N N 1.118 119.726 118.700 -0.154 0.000 2.272 119 N HA -0.039 4.717 4.740 0.027 0.000 0.228 119 N C 0.347 175.904 175.510 0.078 0.000 1.206 119 N CA -0.236 52.819 53.050 0.008 0.000 0.855 119 N CB 0.594 39.094 38.487 0.022 0.000 1.248 119 N HN 0.796 nan 8.380 nan 0.000 0.476 120 H N 1.277 120.424 119.070 0.129 0.000 2.852 120 H HA 0.432 5.005 4.556 0.028 0.000 0.362 120 H C 0.378 175.831 175.328 0.209 0.000 1.122 120 H CA -0.015 56.118 56.048 0.143 0.000 1.419 120 H CB 0.452 30.275 29.762 0.102 0.000 1.401 120 H HN 0.158 nan 8.280 nan 0.000 0.609 121 I N -1.910 118.787 120.570 0.211 0.000 2.913 121 I HA 0.396 4.582 4.170 0.027 0.000 0.302 121 I C -0.093 176.137 176.117 0.188 0.000 1.246 121 I CA -1.331 60.062 61.300 0.155 0.000 1.010 121 I CB 2.258 40.346 38.000 0.145 0.000 1.259 121 I HN 0.710 nan 8.210 nan 0.000 0.434 122 T N 1.870 116.527 114.554 0.171 0.000 2.855 122 T HA 0.117 4.483 4.350 0.027 0.000 0.314 122 T C 0.330 175.129 174.700 0.166 0.000 1.077 122 T CA -0.013 62.185 62.100 0.163 0.000 1.095 122 T CB -0.054 68.912 68.868 0.162 0.000 0.987 122 T HN 0.649 nan 8.240 nan 0.000 0.546 123 N N 2.633 121.413 118.700 0.133 0.000 2.411 123 N HA 0.141 4.897 4.740 0.027 0.000 0.261 123 N C -0.174 175.411 175.510 0.125 0.000 1.248 123 N CA 0.291 53.404 53.050 0.104 0.000 0.885 123 N CB 0.519 39.045 38.487 0.065 0.000 1.062 123 N HN 0.729 nan 8.380 nan 0.000 0.471 124 T N -1.705 112.909 114.554 0.099 0.000 2.921 124 T HA 0.708 5.074 4.350 0.027 0.000 0.297 124 T C -0.211 174.489 174.700 -0.001 0.000 1.013 124 T CA -0.948 61.206 62.100 0.090 0.000 0.990 124 T CB 1.166 70.137 68.868 0.171 0.000 1.023 124 T HN 0.331 nan 8.240 nan 0.000 0.447 125 S N 2.507 118.187 115.700 -0.034 0.000 2.745 125 S HA 0.744 5.231 4.470 0.027 0.000 0.306 125 S C -0.489 174.088 174.600 -0.039 0.000 1.137 125 S CA -1.257 56.917 58.200 -0.043 0.000 0.900 125 S CB 0.889 64.067 63.200 -0.036 0.000 1.176 125 S HN 0.771 nan 8.310 nan 0.000 0.520 126 L N 2.019 123.221 121.223 -0.035 0.000 2.342 126 L HA 0.428 4.784 4.340 0.027 0.000 0.285 126 L C -0.724 176.154 176.870 0.014 0.000 1.095 126 L CA -0.135 54.694 54.840 -0.018 0.000 0.843 126 L CB -0.361 41.682 42.059 -0.028 0.000 1.201 126 L HN 0.674 nan 8.230 nan 0.000 0.445 127 N N 2.968 121.698 118.700 0.050 0.000 2.264 127 N HA 0.484 5.240 4.740 0.027 0.000 0.288 127 N C -1.048 174.544 175.510 0.137 0.000 1.094 127 N CA -0.829 52.275 53.050 0.091 0.000 0.817 127 N CB 2.004 40.567 38.487 0.126 0.000 1.604 127 N HN 0.313 nan 8.380 nan 0.000 0.473 128 L N 1.542 122.849 121.223 0.139 0.000 2.485 128 L HA 0.181 4.538 4.340 0.027 0.000 0.275 128 L C 0.197 177.216 176.870 0.248 0.000 1.207 128 L CA -0.039 54.901 54.840 0.167 0.000 0.855 128 L CB 0.057 42.188 42.059 0.120 0.000 1.114 128 L HN 0.522 nan 8.230 nan 0.000 0.485 129 F N 3.199 123.192 119.950 0.073 0.000 2.572 129 F HA 0.077 4.612 4.527 0.013 0.000 0.370 129 F C 0.605 176.435 175.800 0.050 0.000 1.103 129 F CA -0.354 57.646 58.000 0.000 0.000 1.286 129 F CB 0.105 39.092 39.000 -0.022 0.000 1.105 129 F HN 0.498 nan 8.300 nan 0.000 0.583 130 H N 2.563 121.129 119.070 -0.840 0.000 2.597 130 H HA 0.317 4.886 4.556 0.022 0.000 0.225 130 H C -0.317 174.564 175.328 -0.746 0.000 1.422 130 H CA -0.809 54.876 56.048 -0.605 0.000 1.335 130 H CB -0.340 29.263 29.762 -0.264 0.000 1.783 130 H HN 0.684 nan 8.280 nan 0.000 0.513 131 D N -0.407 119.276 120.400 -1.195 0.000 3.028 131 D HA -0.239 4.417 4.640 0.027 0.000 0.211 131 D C 0.123 176.123 176.300 -0.500 0.000 1.136 131 D CA 1.540 55.177 54.000 -0.604 0.000 0.987 131 D CB -0.880 39.805 40.800 -0.191 0.000 1.128 131 D HN 0.688 nan 8.370 nan 0.000 0.406 132 D N 0.487 120.335 120.400 -0.920 0.000 2.907 132 D HA -0.066 4.590 4.640 0.027 0.000 0.220 132 D C 1.573 177.766 176.300 -0.179 0.000 1.098 132 D CA 0.219 53.844 54.000 -0.625 0.000 1.286 132 D CB -0.808 39.408 40.800 -0.973 0.000 1.188 132 D HN 0.484 nan 8.370 nan 0.000 0.446 133 I N 0.143 120.711 120.570 -0.003 0.000 2.394 133 I HA -0.259 3.927 4.170 0.027 0.000 0.251 133 I C 1.941 178.086 176.117 0.047 0.000 1.136 133 I CA 0.831 62.203 61.300 0.119 0.000 1.425 133 I CB -0.285 37.796 38.000 0.135 0.000 1.079 133 I HN 0.382 nan 8.210 nan 0.000 0.425 134 H N -0.937 118.193 119.070 0.099 0.000 2.421 134 H HA -0.230 4.345 4.556 0.031 0.000 0.298 134 H C 2.256 177.661 175.328 0.128 0.000 1.087 134 H CA 1.892 57.995 56.048 0.091 0.000 1.330 134 H CB -0.812 28.997 29.762 0.077 0.000 1.388 134 H HN 0.422 nan 8.280 nan 0.000 0.526 135 H N 0.731 119.548 119.070 -0.422 0.000 2.428 135 H HA -0.028 4.541 4.556 0.022 0.000 0.296 135 H C 1.771 177.073 175.328 -0.043 0.000 1.062 135 H CA 1.174 57.119 56.048 -0.171 0.000 1.350 135 H CB 0.366 29.983 29.762 -0.242 0.000 1.403 135 H HN 0.353 nan 8.280 nan 0.000 0.533 136 V N 1.239 121.057 119.914 -0.159 0.000 2.358 136 V HA -0.204 3.932 4.120 0.027 0.000 0.246 136 V C 2.776 178.795 176.094 -0.126 0.000 1.047 136 V CA 1.923 64.104 62.300 -0.197 0.000 1.035 136 V CB -0.616 31.127 31.823 -0.135 0.000 0.658 136 V HN 0.360 nan 8.190 nan 0.000 0.452 137 R N 0.441 120.917 120.500 -0.040 0.000 2.073 137 R HA -0.222 4.134 4.340 0.027 0.000 0.234 137 R C 2.432 178.737 176.300 0.008 0.000 1.134 137 R CA 2.151 58.251 56.100 -0.000 0.000 0.952 137 R CB -0.228 30.097 30.300 0.041 0.000 0.850 137 R HN 0.499 nan 8.270 nan 0.000 0.433 138 K N -0.176 120.240 120.400 0.027 0.000 2.057 138 K HA -0.067 4.269 4.320 0.027 0.000 0.207 138 K C 1.999 178.607 176.600 0.014 0.000 1.049 138 K CA 1.824 58.143 56.287 0.053 0.000 0.931 138 K CB -0.031 32.542 32.500 0.122 0.000 0.714 138 K HN 0.052 nan 8.250 nan 0.000 0.440 139 S N 0.577 116.228 115.700 -0.082 0.000 2.370 139 S HA -0.136 4.350 4.470 0.027 0.000 0.226 139 S C 1.834 176.396 174.600 -0.063 0.000 1.033 139 S CA 1.357 59.490 58.200 -0.110 0.000 1.011 139 S CB -0.133 62.900 63.200 -0.278 0.000 0.852 139 S HN 0.306 nan 8.310 nan 0.000 0.457 140 M N 1.075 120.647 119.600 -0.046 0.000 2.156 140 M HA 0.021 4.517 4.480 0.027 0.000 0.264 140 M C 2.080 178.435 176.300 0.093 0.000 1.067 140 M CA 1.175 56.493 55.300 0.031 0.000 1.131 140 M CB -1.232 31.380 32.600 0.021 0.000 1.368 140 M HN 0.236 nan 8.290 nan 0.000 0.416 141 E N 0.037 120.272 120.200 0.058 0.000 2.031 141 E HA -0.128 4.238 4.350 0.027 0.000 0.193 141 E C 2.274 178.916 176.600 0.070 0.000 0.994 141 E CA 1.337 57.773 56.400 0.059 0.000 0.800 141 E CB -0.376 29.358 29.700 0.056 0.000 0.752 141 E HN 0.301 nan 8.360 nan 0.000 0.447 142 V N 2.144 122.108 119.914 0.082 0.000 2.331 142 V HA -0.159 3.977 4.120 0.027 0.000 0.242 142 V C 1.793 177.948 176.094 0.102 0.000 1.034 142 V CA 1.505 63.894 62.300 0.149 0.000 1.027 142 V CB -0.467 31.450 31.823 0.157 0.000 0.667 142 V HN 0.148 nan 8.190 nan 0.000 0.457 143 N N -0.672 118.000 118.700 -0.048 0.000 2.331 143 N HA -0.069 4.687 4.740 0.027 0.000 0.180 143 N C 1.342 176.531 175.510 -0.535 0.000 1.019 143 N CA 1.353 54.227 53.050 -0.294 0.000 0.881 143 N CB -0.087 38.253 38.487 -0.245 0.000 0.972 143 N HN 0.589 nan 8.380 nan 0.000 0.435 144 F N -0.318 119.407 119.950 -0.375 0.000 2.423 144 F HA 0.284 4.830 4.527 0.031 0.000 0.269 144 F C 1.787 177.507 175.800 -0.134 0.000 0.880 144 F CA -0.317 57.491 58.000 -0.320 0.000 1.134 144 F CB -0.708 38.164 39.000 -0.213 0.000 1.143 144 F HN -0.166 nan 8.300 nan 0.000 0.802 145 L N 1.173 122.172 121.223 -0.373 0.000 2.012 145 L HA -0.157 4.199 4.340 0.027 0.000 0.210 145 L C 2.667 179.389 176.870 -0.247 0.000 1.073 145 L CA 2.534 57.093 54.840 -0.469 0.000 0.748 145 L CB -0.943 41.031 42.059 -0.142 0.000 0.891 145 L HN 0.459 nan 8.230 nan 0.000 0.431 146 S N -1.917 113.785 115.700 0.003 0.000 2.419 146 S HA -0.246 4.241 4.470 0.027 0.000 0.235 146 S C 2.011 176.773 174.600 0.270 0.000 1.019 146 S CA 1.140 59.444 58.200 0.172 0.000 0.982 146 S CB -0.988 62.403 63.200 0.320 0.000 0.789 146 S HN 0.485 nan 8.310 nan 0.000 0.490 147 Y N 1.984 122.270 120.300 -0.024 0.000 2.181 147 Y HA 0.019 4.587 4.550 0.030 0.000 0.288 147 Y C 2.785 178.706 175.900 0.035 0.000 1.146 147 Y CA 0.068 58.200 58.100 0.052 0.000 1.164 147 Y CB -1.090 37.412 38.460 0.071 0.000 0.982 147 Y HN 0.158 nan 8.280 nan 0.000 0.515 148 V N -1.271 118.572 119.914 -0.118 0.000 2.427 148 V HA -0.220 3.916 4.120 0.027 0.000 0.248 148 V C 2.259 178.296 176.094 -0.096 0.000 1.051 148 V CA 1.402 63.515 62.300 -0.313 0.000 1.048 148 V CB -0.897 30.443 31.823 -0.805 0.000 0.666 148 V HN 0.202 nan 8.190 nan 0.000 0.456 149 V N -0.296 119.586 119.914 -0.054 0.000 2.548 149 V HA -0.160 3.976 4.120 0.027 0.000 0.249 149 V C 2.194 178.318 176.094 0.049 0.000 1.055 149 V CA 1.570 63.870 62.300 0.001 0.000 1.065 149 V CB -0.399 31.433 31.823 0.014 0.000 0.681 149 V HN 0.444 nan 8.190 nan 0.000 0.462 150 L N -0.629 120.647 121.223 0.088 0.000 2.156 150 L HA -0.093 4.263 4.340 0.027 0.000 0.208 150 L C 2.545 179.475 176.870 0.100 0.000 1.095 150 L CA 1.411 56.312 54.840 0.101 0.000 0.770 150 L CB -0.752 41.383 42.059 0.126 0.000 0.914 150 L HN 0.301 nan 8.230 nan 0.000 0.439 151 T N -0.646 113.991 114.554 0.138 0.000 2.770 151 T HA -0.119 4.247 4.350 0.027 0.000 0.263 151 T C 2.043 176.821 174.700 0.129 0.000 1.039 151 T CA 1.126 63.334 62.100 0.181 0.000 1.142 151 T CB -0.075 68.966 68.868 0.289 0.000 0.868 151 T HN 0.014 nan 8.240 nan 0.000 0.435 152 V N 1.865 121.837 119.914 0.097 0.000 2.287 152 V HA -0.214 3.922 4.120 0.027 0.000 0.248 152 V C 2.852 178.973 176.094 0.045 0.000 1.053 152 V CA 1.912 64.255 62.300 0.071 0.000 1.027 152 V CB -1.111 30.740 31.823 0.047 0.000 0.646 152 V HN 0.535 nan 8.190 nan 0.000 0.447 153 A N -0.648 122.193 122.820 0.034 0.000 2.014 153 A HA 0.082 4.418 4.320 0.027 0.000 0.218 153 A C 2.251 179.830 177.584 -0.007 0.000 1.163 153 A CA 1.748 53.788 52.037 0.005 0.000 0.652 153 A CB -0.437 18.560 19.000 -0.005 0.000 0.808 153 A HN 0.578 nan 8.150 nan 0.000 0.449 154 A N -1.131 121.697 122.820 0.014 0.000 2.095 154 A HA 0.290 4.626 4.320 0.027 0.000 0.212 154 A C 1.891 179.479 177.584 0.007 0.000 1.162 154 A CA 0.858 52.896 52.037 0.001 0.000 0.753 154 A CB -0.388 18.625 19.000 0.021 0.000 0.840 154 A HN 0.437 nan 8.150 nan 0.000 0.468 155 L N 0.692 121.931 121.223 0.028 0.000 2.013 155 L HA -0.091 4.265 4.340 0.027 0.000 0.212 155 L C -0.783 176.073 176.870 -0.024 0.000 1.073 155 L CA 2.436 57.285 54.840 0.014 0.000 0.753 155 L CB -1.004 41.080 42.059 0.041 0.000 0.890 155 L HN 0.167 nan 8.230 nan 0.000 0.432 156 P HA -0.183 nan 4.420 nan 0.000 0.215 156 P C 2.014 179.291 177.300 -0.038 0.000 1.153 156 P CA 1.758 64.838 63.100 -0.033 0.000 0.853 156 P CB -0.088 31.595 31.700 -0.028 0.000 0.788 157 M N -1.763 117.815 119.600 -0.037 0.000 2.175 157 M HA -0.114 4.382 4.480 0.027 0.000 0.264 157 M C 2.053 178.332 176.300 -0.035 0.000 1.063 157 M CA 1.601 56.877 55.300 -0.040 0.000 1.119 157 M CB -0.809 31.763 32.600 -0.047 0.000 1.377 157 M HN -0.064 nan 8.290 nan 0.000 0.415 158 L N -0.179 121.025 121.223 -0.030 0.000 2.093 158 L HA -0.209 4.147 4.340 0.027 0.000 0.208 158 L C 2.394 179.237 176.870 -0.046 0.000 1.085 158 L CA 1.259 56.083 54.840 -0.027 0.000 0.755 158 L CB -0.546 41.506 42.059 -0.011 0.000 0.904 158 L HN 0.257 nan 8.230 nan 0.000 0.435 159 K N -0.203 120.158 120.400 -0.065 0.000 2.057 159 K HA -0.224 4.112 4.320 0.027 0.000 0.207 159 K C 2.160 178.728 176.600 -0.053 0.000 1.049 159 K CA 1.402 57.642 56.287 -0.078 0.000 0.931 159 K CB -0.139 32.309 32.500 -0.087 0.000 0.714 159 K HN 0.361 nan 8.250 nan 0.000 0.440 160 Q N 0.087 119.861 119.800 -0.043 0.000 2.124 160 Q HA -0.122 4.234 4.340 0.027 0.000 0.202 160 Q C 1.831 177.813 176.000 -0.029 0.000 0.977 160 Q CA 1.898 57.680 55.803 -0.035 0.000 0.850 160 Q CB 0.087 28.804 28.738 -0.035 0.000 0.901 160 Q HN 0.323 nan 8.270 nan 0.000 0.429 161 S N -0.745 114.939 115.700 -0.027 0.000 2.540 161 S HA 0.103 4.589 4.470 0.027 0.000 0.218 161 S C 0.244 174.837 174.600 -0.013 0.000 0.977 161 S CA -0.318 57.871 58.200 -0.018 0.000 0.918 161 S CB 0.312 63.504 63.200 -0.014 0.000 0.806 161 S HN 0.265 nan 8.310 nan 0.000 0.496 162 N N 1.882 120.570 118.700 -0.021 0.000 2.727 162 N HA -0.110 4.646 4.740 0.027 0.000 0.249 162 N C 0.467 175.975 175.510 -0.003 0.000 1.048 162 N CA 0.895 53.935 53.050 -0.018 0.000 0.714 162 N CB -1.576 36.905 38.487 -0.009 0.000 0.959 162 N HN 0.706 nan 8.380 nan 0.000 0.544 163 G N -0.328 108.469 108.800 -0.004 0.000 2.516 163 G HA2 0.553 4.529 3.960 0.027 0.000 0.276 163 G HA3 0.553 4.529 3.960 0.027 0.000 0.276 163 G C 0.128 175.045 174.900 0.028 0.000 1.390 163 G CA 0.465 45.573 45.100 0.013 0.000 1.050 163 G HN 0.544 nan 8.290 nan 0.000 0.519 164 S N -1.785 113.940 115.700 0.042 0.000 2.546 164 S HA 0.654 5.141 4.470 0.027 0.000 0.274 164 S C -0.966 173.674 174.600 0.066 0.000 1.121 164 S CA -0.834 57.402 58.200 0.060 0.000 0.887 164 S CB 1.767 64.998 63.200 0.052 0.000 1.094 164 S HN 0.511 nan 8.310 nan 0.000 0.474 165 I N 2.080 122.706 120.570 0.093 0.000 2.378 165 I HA 0.500 4.686 4.170 0.027 0.000 0.291 165 I C -1.026 175.103 176.117 0.020 0.000 0.992 165 I CA -1.073 60.277 61.300 0.083 0.000 1.154 165 I CB 1.956 40.070 38.000 0.189 0.000 1.315 165 I HN 0.435 nan 8.210 nan 0.000 0.448 166 V N 7.313 127.205 119.914 -0.036 0.000 2.378 166 V HA 0.339 4.475 4.120 0.027 0.000 0.288 166 V C -0.096 175.910 176.094 -0.148 0.000 1.016 166 V CA -0.645 61.608 62.300 -0.078 0.000 0.840 166 V CB 1.963 33.751 31.823 -0.058 0.000 0.994 166 V HN 0.397 nan 8.190 nan 0.000 0.431 167 V N 6.111 125.907 119.914 -0.196 0.000 2.370 167 V HA 0.376 4.512 4.120 0.027 0.000 0.283 167 V C 0.047 176.074 176.094 -0.112 0.000 1.023 167 V CA -0.617 61.551 62.300 -0.221 0.000 0.857 167 V CB 1.848 33.400 31.823 -0.451 0.000 0.985 167 V HN 0.602 nan 8.190 nan 0.000 0.443 168 V N 4.703 124.596 119.914 -0.035 0.000 2.461 168 V HA 0.495 4.631 4.120 0.027 0.000 0.275 168 V C 0.464 176.548 176.094 -0.017 0.000 1.047 168 V CA 0.490 62.776 62.300 -0.024 0.000 0.955 168 V CB 1.228 33.052 31.823 0.001 0.000 0.988 168 V HN 0.957 nan 8.190 nan 0.000 0.471 169 S N 3.339 119.012 115.700 -0.044 0.000 2.971 169 S HA 0.861 5.347 4.470 0.027 0.000 0.320 169 S C -0.429 174.175 174.600 0.005 0.000 1.111 169 S CA -0.331 57.838 58.200 -0.051 0.000 0.870 169 S CB 2.129 65.274 63.200 -0.091 0.000 1.331 169 S HN 0.779 nan 8.310 nan 0.000 0.635 170 S N -0.117 115.600 115.700 0.029 0.000 2.685 170 S HA 0.493 4.979 4.470 0.027 0.000 0.282 170 S C 0.868 175.540 174.600 0.121 0.000 1.159 170 S CA -0.830 57.437 58.200 0.112 0.000 0.833 170 S CB 0.788 64.141 63.200 0.255 0.000 1.151 170 S HN 0.594 nan 8.310 nan 0.000 0.485 171 L N 0.975 122.295 121.223 0.162 0.000 1.989 171 L HA -0.099 4.257 4.340 0.027 0.000 0.211 171 L C 2.564 179.629 176.870 0.325 0.000 1.071 171 L CA 1.758 56.737 54.840 0.232 0.000 0.749 171 L CB -0.708 41.508 42.059 0.261 0.000 0.890 171 L HN 0.926 nan 8.230 nan 0.000 0.431 172 A N 0.020 123.060 122.820 0.367 0.000 2.272 172 A HA -0.046 4.291 4.320 0.027 0.000 0.213 172 A C 1.905 179.751 177.584 0.436 0.000 1.183 172 A CA 1.307 53.646 52.037 0.505 0.000 0.719 172 A CB -0.909 18.338 19.000 0.412 0.000 0.771 172 A HN 0.502 nan 8.150 nan 0.000 0.484 173 G N -2.056 106.858 108.800 0.191 0.000 3.277 173 G HA2 0.257 4.233 3.960 0.027 0.000 0.243 173 G HA3 0.257 4.233 3.960 0.027 0.000 0.243 173 G C 1.115 175.702 174.900 -0.523 0.000 1.107 173 G CA 0.043 45.098 45.100 -0.076 0.000 0.771 173 G HN 0.290 nan 8.290 nan 0.000 0.544 174 K N -0.382 119.870 120.400 -0.248 0.000 2.548 174 K HA 0.226 4.562 4.320 0.027 0.000 0.209 174 K C 0.448 177.047 176.600 -0.002 0.000 1.420 174 K CA 0.417 56.538 56.287 -0.277 0.000 0.985 174 K CB 1.356 33.837 32.500 -0.032 0.000 1.249 174 K HN 0.305 nan 8.250 nan 0.000 0.557 175 V N -2.044 117.998 119.914 0.212 0.000 3.158 175 V HA 0.886 5.022 4.120 0.027 0.000 0.311 175 V C -0.969 175.271 176.094 0.243 0.000 1.181 175 V CA -1.374 61.047 62.300 0.201 0.000 1.054 175 V CB 1.703 33.529 31.823 0.004 0.000 1.085 175 V HN 0.007 nan 8.190 nan 0.000 0.446 176 A N 0.790 123.612 122.820 0.003 0.000 2.305 176 A HA 0.922 5.258 4.320 0.027 0.000 0.322 176 A C -1.304 176.153 177.584 -0.211 0.000 1.187 176 A CA -0.447 51.581 52.037 -0.016 0.000 0.825 176 A CB 0.530 19.500 19.000 -0.050 0.000 1.164 176 A HN 0.956 nan 8.150 nan 0.000 0.498 177 Y N 1.360 121.701 120.300 0.068 0.000 2.581 177 Y HA 0.595 5.154 4.550 0.014 0.000 0.345 177 Y C -1.971 173.951 175.900 0.037 0.000 1.036 177 Y CA -2.059 56.072 58.100 0.051 0.000 1.042 177 Y CB 1.296 39.791 38.460 0.058 0.000 1.289 177 Y HN 0.581 nan 8.280 nan 0.000 0.471 178 P HA 0.167 nan 4.420 nan 0.000 0.274 178 P C -0.006 177.369 177.300 0.125 0.000 1.256 178 P CA -0.158 63.021 63.100 0.131 0.000 0.795 178 P CB 0.733 32.495 31.700 0.102 0.000 1.038 179 M N -2.736 116.925 119.600 0.101 0.000 2.931 179 M HA -0.155 4.341 4.480 0.027 0.000 0.190 179 M C 0.354 176.700 176.300 0.077 0.000 0.626 179 M CA 1.240 56.588 55.300 0.080 0.000 0.722 179 M CB -3.196 29.429 32.600 0.041 0.000 2.597 179 M HN 0.383 nan 8.290 nan 0.000 0.299 180 V N -3.090 116.886 119.914 0.104 0.000 2.864 180 V HA 0.808 4.944 4.120 0.027 0.000 0.378 180 V C 1.421 177.613 176.094 0.164 0.000 1.346 180 V CA 0.322 62.700 62.300 0.129 0.000 1.328 180 V CB -0.032 31.839 31.823 0.080 0.000 1.361 180 V HN 0.353 nan 8.190 nan 0.000 0.641 181 A N 1.927 124.810 122.820 0.105 0.000 1.834 181 A HA 0.081 4.417 4.320 0.027 0.000 0.216 181 A C 2.483 180.039 177.584 -0.046 0.000 1.203 181 A CA 2.802 54.836 52.037 -0.005 0.000 0.621 181 A CB -1.082 17.867 19.000 -0.084 0.000 0.841 181 A HN 1.453 nan 8.150 nan 0.000 0.446 182 A N -1.685 121.102 122.820 -0.056 0.000 1.892 182 A HA -0.224 4.112 4.320 0.027 0.000 0.218 182 A C 2.183 179.725 177.584 -0.070 0.000 1.188 182 A CA 2.077 54.022 52.037 -0.154 0.000 0.631 182 A CB -1.085 17.706 19.000 -0.348 0.000 0.822 182 A HN 0.846 nan 8.150 nan 0.000 0.447 183 Y N 1.356 121.618 120.300 -0.064 0.000 2.114 183 Y HA -0.268 4.294 4.550 0.021 0.000 0.282 183 Y C 2.796 178.701 175.900 0.008 0.000 1.165 183 Y CA 2.175 60.266 58.100 -0.015 0.000 1.148 183 Y CB -0.353 38.133 38.460 0.043 0.000 0.972 183 Y HN 0.324 nan 8.280 nan 0.000 0.504 184 S N 0.368 116.172 115.700 0.172 0.000 2.368 184 S HA -0.194 4.292 4.470 0.027 0.000 0.224 184 S C 2.292 176.929 174.600 0.063 0.000 1.029 184 S CA 0.922 59.227 58.200 0.176 0.000 0.988 184 S CB -0.942 62.359 63.200 0.168 0.000 0.838 184 S HN 0.658 nan 8.310 nan 0.000 0.462 185 A N 2.249 125.016 122.820 -0.089 0.000 1.884 185 A HA -0.222 4.114 4.320 0.027 0.000 0.219 185 A C 2.438 179.941 177.584 -0.136 0.000 1.197 185 A CA 2.594 54.539 52.037 -0.153 0.000 0.637 185 A CB -1.333 17.549 19.000 -0.196 0.000 0.827 185 A HN 0.662 nan 8.150 nan 0.000 0.450 186 S N -0.672 114.923 115.700 -0.174 0.000 2.368 186 S HA -0.160 4.326 4.470 0.027 0.000 0.224 186 S C 1.877 176.356 174.600 -0.201 0.000 1.029 186 S CA 1.415 59.488 58.200 -0.211 0.000 0.988 186 S CB -0.279 62.799 63.200 -0.204 0.000 0.838 186 S HN 0.458 nan 8.310 nan 0.000 0.462 187 K N 0.790 121.065 120.400 -0.209 0.000 2.097 187 K HA 0.129 4.465 4.320 0.027 0.000 0.205 187 K C 1.734 178.304 176.600 -0.050 0.000 1.050 187 K CA 0.947 57.133 56.287 -0.168 0.000 0.938 187 K CB -0.845 31.524 32.500 -0.218 0.000 0.718 187 K HN 0.515 nan 8.250 nan 0.000 0.442 188 F N 1.429 121.296 119.950 -0.139 0.000 2.171 188 F HA -0.203 4.347 4.527 0.037 0.000 0.300 188 F C 2.427 178.149 175.800 -0.130 0.000 1.090 188 F CA 1.137 59.078 58.000 -0.098 0.000 1.293 188 F CB -0.297 38.647 39.000 -0.093 0.000 1.013 188 F HN 0.025 nan 8.300 nan 0.000 0.486 189 A N 0.081 122.852 122.820 -0.081 0.000 1.940 189 A HA -0.176 4.160 4.320 0.027 0.000 0.219 189 A C 2.208 179.715 177.584 -0.129 0.000 1.176 189 A CA 1.427 53.234 52.037 -0.382 0.000 0.631 189 A CB -1.035 17.339 19.000 -1.044 0.000 0.814 189 A HN 0.409 nan 8.150 nan 0.000 0.446 190 L N -0.634 120.627 121.223 0.063 0.000 2.046 190 L HA -0.198 4.158 4.340 0.027 0.000 0.208 190 L C 2.500 179.591 176.870 0.369 0.000 1.077 190 L CA 1.790 56.846 54.840 0.360 0.000 0.747 190 L CB -0.495 41.637 42.059 0.123 0.000 0.896 190 L HN 0.446 nan 8.230 nan 0.000 0.432 191 D N -0.114 120.365 120.400 0.132 0.000 2.117 191 D HA -0.135 4.521 4.640 0.027 0.000 0.198 191 D C 2.038 178.414 176.300 0.127 0.000 0.982 191 D CA 1.481 55.530 54.000 0.081 0.000 0.828 191 D CB -0.072 40.682 40.800 -0.075 0.000 0.967 191 D HN 0.215 nan 8.370 nan 0.000 0.464 192 G N -0.535 108.334 108.800 0.115 0.000 2.414 192 G HA2 -0.255 3.721 3.960 0.027 0.000 0.215 192 G HA3 -0.255 3.721 3.960 0.027 0.000 0.215 192 G C 1.639 176.623 174.900 0.139 0.000 1.188 192 G CA 0.693 45.852 45.100 0.099 0.000 0.783 192 G HN 0.365 nan 8.290 nan 0.000 0.537 193 F N 0.619 120.633 119.950 0.107 0.000 2.051 193 F HA 0.061 4.603 4.527 0.026 0.000 0.296 193 F C 2.355 178.131 175.800 -0.040 0.000 1.122 193 F CA 1.452 59.494 58.000 0.070 0.000 1.201 193 F CB -0.203 38.934 39.000 0.230 0.000 0.978 193 F HN 0.104 nan 8.300 nan 0.000 0.472 194 F N 0.172 120.264 119.950 0.236 0.000 2.234 194 F HA -0.147 4.395 4.527 0.025 0.000 0.299 194 F C 2.646 178.398 175.800 -0.080 0.000 1.087 194 F CA 1.495 59.535 58.000 0.067 0.000 1.340 194 F CB -0.972 38.138 39.000 0.183 0.000 1.031 194 F HN -0.100 nan 8.300 nan 0.000 0.500 195 S N -1.005 114.765 115.700 0.117 0.000 2.383 195 S HA -0.189 4.297 4.470 0.027 0.000 0.227 195 S C 2.271 176.831 174.600 -0.067 0.000 1.026 195 S CA 1.231 59.450 58.200 0.031 0.000 0.981 195 S CB -0.473 62.752 63.200 0.043 0.000 0.818 195 S HN 0.379 nan 8.310 nan 0.000 0.472 196 S N 2.009 117.630 115.700 -0.132 0.000 2.368 196 S HA -0.083 4.403 4.470 0.027 0.000 0.224 196 S C 1.920 176.334 174.600 -0.311 0.000 1.029 196 S CA 1.380 59.460 58.200 -0.199 0.000 0.988 196 S CB -0.497 62.569 63.200 -0.224 0.000 0.838 196 S HN 0.633 nan 8.310 nan 0.000 0.462 197 I N -0.655 119.616 120.570 -0.498 0.000 2.761 197 I HA 0.116 4.302 4.170 0.027 0.000 0.261 197 I C 2.435 178.135 176.117 -0.695 0.000 1.198 197 I CA 0.924 61.827 61.300 -0.662 0.000 1.482 197 I CB -0.442 37.018 38.000 -0.900 0.000 1.100 197 I HN 0.151 nan 8.210 nan 0.000 0.445 198 R N 2.034 122.294 120.500 -0.399 0.000 2.096 198 R HA -0.133 4.223 4.340 0.027 0.000 0.235 198 R C 2.063 178.302 176.300 -0.102 0.000 1.127 198 R CA 1.517 57.498 56.100 -0.198 0.000 0.968 198 R CB -0.058 30.222 30.300 -0.033 0.000 0.861 198 R HN 0.447 nan 8.270 nan 0.000 0.440 199 K N 0.091 120.424 120.400 -0.111 0.000 2.116 199 K HA -0.086 4.250 4.320 0.027 0.000 0.203 199 K C 1.937 178.507 176.600 -0.050 0.000 1.052 199 K CA 1.171 57.428 56.287 -0.051 0.000 0.952 199 K CB 0.022 32.495 32.500 -0.046 0.000 0.729 199 K HN 0.353 nan 8.250 nan 0.000 0.446 200 E N 0.287 120.413 120.200 -0.123 0.000 2.051 200 E HA -0.191 4.176 4.350 0.027 0.000 0.192 200 E C 1.953 178.604 176.600 0.085 0.000 0.991 200 E CA 1.249 57.608 56.400 -0.068 0.000 0.799 200 E CB -0.175 29.434 29.700 -0.151 0.000 0.748 200 E HN 0.292 nan 8.360 nan 0.000 0.449 201 Y N 1.043 121.328 120.300 -0.025 0.000 2.181 201 Y HA -0.203 4.364 4.550 0.028 0.000 0.288 201 Y C 2.835 178.734 175.900 -0.001 0.000 1.146 201 Y CA 0.904 58.999 58.100 -0.008 0.000 1.164 201 Y CB -1.271 37.192 38.460 0.005 0.000 0.982 201 Y HN 0.023 nan 8.280 nan 0.000 0.515 202 S N 0.022 115.819 115.700 0.161 0.000 2.374 202 S HA -0.162 4.325 4.470 0.027 0.000 0.227 202 S C 2.054 176.692 174.600 0.063 0.000 1.037 202 S CA 2.048 60.303 58.200 0.092 0.000 1.024 202 S CB -0.760 62.477 63.200 0.060 0.000 0.861 202 S HN 0.328 nan 8.310 nan 0.000 0.456 203 V N 0.206 120.153 119.914 0.054 0.000 3.471 203 V HA 0.311 4.448 4.120 0.027 0.000 0.258 203 V C 1.729 177.844 176.094 0.036 0.000 1.192 203 V CA 1.100 63.420 62.300 0.032 0.000 1.116 203 V CB -0.139 31.692 31.823 0.013 0.000 0.792 203 V HN 0.606 nan 8.190 nan 0.000 0.459 204 S N -0.220 115.515 115.700 0.058 0.000 2.577 204 S HA 0.236 4.722 4.470 0.027 0.000 0.219 204 S C 0.931 175.550 174.600 0.031 0.000 0.962 204 S CA -0.263 57.965 58.200 0.046 0.000 0.921 204 S CB -0.193 63.047 63.200 0.067 0.000 0.789 204 S HN 0.555 nan 8.310 nan 0.000 0.497 205 R N -0.017 120.505 120.500 0.036 0.000 3.525 205 R HA -0.104 4.253 4.340 0.027 0.000 0.276 205 R C -0.878 175.418 176.300 -0.006 0.000 1.116 205 R CA 0.441 56.552 56.100 0.019 0.000 0.745 205 R CB -3.013 27.292 30.300 0.009 0.000 1.185 205 R HN 0.467 nan 8.270 nan 0.000 0.454 206 V N 2.062 121.967 119.914 -0.016 0.000 2.368 206 V HA 0.114 4.250 4.120 0.027 0.000 0.266 206 V C 1.153 177.181 176.094 -0.109 0.000 1.045 206 V CA -0.501 61.724 62.300 -0.124 0.000 0.899 206 V CB 1.377 33.010 31.823 -0.317 0.000 1.006 206 V HN 0.156 nan 8.190 nan 0.000 0.470 207 N N 5.206 123.857 118.700 -0.082 0.000 3.188 207 N HA 0.191 4.948 4.740 0.027 0.000 0.279 207 N C -0.940 174.540 175.510 -0.050 0.000 1.213 207 N CA 0.119 53.147 53.050 -0.036 0.000 1.138 207 N CB 0.777 39.257 38.487 -0.012 0.000 1.417 207 N HN 0.427 nan 8.380 nan 0.000 0.526 208 V N 1.638 121.513 119.914 -0.065 0.000 2.531 208 V HA 0.319 4.455 4.120 0.027 0.000 0.301 208 V C 0.281 176.442 176.094 0.111 0.000 1.034 208 V CA -0.967 61.321 62.300 -0.020 0.000 0.865 208 V CB 1.597 33.347 31.823 -0.121 0.000 0.995 208 V HN 0.506 nan 8.190 nan 0.000 0.424 209 S N 5.722 121.485 115.700 0.106 0.000 2.601 209 S HA 0.763 5.249 4.470 0.027 0.000 0.271 209 S C -0.573 174.121 174.600 0.158 0.000 1.305 209 S CA -0.522 57.754 58.200 0.127 0.000 1.022 209 S CB 1.127 64.376 63.200 0.082 0.000 0.940 209 S HN 0.520 nan 8.310 nan 0.000 0.525 210 I N 1.580 122.242 120.570 0.152 0.000 2.466 210 I HA 0.313 4.499 4.170 0.027 0.000 0.289 210 I C -0.582 175.578 176.117 0.072 0.000 1.026 210 I CA -0.399 60.989 61.300 0.146 0.000 1.078 210 I CB 2.387 40.514 38.000 0.212 0.000 1.249 210 I HN 0.633 nan 8.210 nan 0.000 0.429 211 T N 6.957 121.524 114.554 0.021 0.000 2.833 211 T HA 0.407 4.773 4.350 0.027 0.000 0.297 211 T C -0.624 174.033 174.700 -0.072 0.000 1.015 211 T CA -0.342 61.745 62.100 -0.021 0.000 0.963 211 T CB 1.063 69.914 68.868 -0.027 0.000 0.955 211 T HN 0.199 nan 8.240 nan 0.000 0.449 212 L N 4.545 125.719 121.223 -0.081 0.000 2.276 212 L HA 0.560 4.916 4.340 0.027 0.000 0.286 212 L C -0.697 176.065 176.870 -0.180 0.000 1.061 212 L CA -0.397 54.369 54.840 -0.124 0.000 0.807 212 L CB 0.128 42.127 42.059 -0.100 0.000 1.177 212 L HN 0.717 nan 8.230 nan 0.000 0.429 213 C N 4.692 123.891 119.300 -0.169 0.000 2.303 213 C HA 0.601 5.077 4.460 0.027 0.000 0.326 213 C C 0.010 174.891 174.990 -0.183 0.000 1.285 213 C CA -1.121 57.786 59.018 -0.185 0.000 1.675 213 C CB 0.811 28.478 27.740 -0.120 0.000 2.289 213 C HN 0.545 nan 8.230 nan 0.000 0.512 214 V N 5.491 125.245 119.914 -0.266 0.000 2.311 214 V HA 0.353 4.490 4.120 0.027 0.000 0.275 214 V C -0.084 176.017 176.094 0.012 0.000 1.022 214 V CA -0.051 62.158 62.300 -0.152 0.000 0.830 214 V CB 0.554 32.234 31.823 -0.239 0.000 1.012 214 V HN 0.707 nan 8.190 nan 0.000 0.452 215 L N 4.301 125.561 121.223 0.062 0.000 2.307 215 L HA 0.724 5.080 4.340 0.027 0.000 0.284 215 L C 1.092 178.027 176.870 0.109 0.000 1.023 215 L CA -0.252 54.662 54.840 0.123 0.000 0.810 215 L CB 1.557 43.686 42.059 0.117 0.000 1.231 215 L HN 0.673 nan 8.230 nan 0.000 0.423 216 G N 1.907 110.767 108.800 0.100 0.000 2.531 216 G HA2 0.328 4.304 3.960 0.027 0.000 0.253 216 G HA3 0.328 4.304 3.960 0.027 0.000 0.253 216 G C -0.550 174.367 174.900 0.029 0.000 1.439 216 G CA -0.721 44.409 45.100 0.050 0.000 1.056 216 G HN 0.387 nan 8.290 nan 0.000 0.555 217 L N 0.562 121.778 121.223 -0.012 0.000 2.513 217 L HA 0.247 4.603 4.340 0.027 0.000 0.272 217 L C -0.318 176.561 176.870 0.016 0.000 1.187 217 L CA 0.011 54.839 54.840 -0.020 0.000 0.895 217 L CB -0.016 42.012 42.059 -0.052 0.000 1.147 217 L HN 0.122 nan 8.230 nan 0.000 0.483 218 I N 4.402 124.992 120.570 0.034 0.000 2.474 218 I HA 0.218 4.404 4.170 0.027 0.000 0.294 218 I C 0.308 176.445 176.117 0.033 0.000 1.005 218 I CA -0.734 60.604 61.300 0.063 0.000 1.113 218 I CB 1.496 39.551 38.000 0.092 0.000 1.289 218 I HN 0.601 nan 8.210 nan 0.000 0.436 219 D N 2.118 122.540 120.400 0.037 0.000 2.488 219 D HA -0.079 4.577 4.640 0.027 0.000 0.260 219 D C 0.738 177.048 176.300 0.016 0.000 1.273 219 D CA -0.135 53.877 54.000 0.021 0.000 0.912 219 D CB -0.927 39.889 40.800 0.025 0.000 0.982 219 D HN 0.597 nan 8.370 nan 0.000 0.492 220 T N -1.800 112.762 114.554 0.013 0.000 2.928 220 T HA -0.023 4.344 4.350 0.027 0.000 0.305 220 T C 1.486 176.185 174.700 -0.002 0.000 1.035 220 T CA -0.579 61.523 62.100 0.004 0.000 1.145 220 T CB 1.295 70.165 68.868 0.004 0.000 0.963 220 T HN 0.205 nan 8.240 nan 0.000 0.545 221 E N 3.120 123.316 120.200 -0.006 0.000 2.108 221 E HA -0.243 4.123 4.350 0.027 0.000 0.203 221 E C 1.687 178.282 176.600 -0.008 0.000 1.022 221 E CA 2.183 58.579 56.400 -0.007 0.000 0.823 221 E CB -1.767 27.926 29.700 -0.011 0.000 0.744 221 E HN 0.816 nan 8.360 nan 0.000 0.456 222 T N 1.245 115.794 114.554 -0.008 0.000 2.821 222 T HA 0.097 4.464 4.350 0.027 0.000 0.267 222 T C 2.074 176.764 174.700 -0.016 0.000 1.046 222 T CA 1.538 63.633 62.100 -0.009 0.000 1.139 222 T CB -0.237 68.630 68.868 -0.001 0.000 0.871 222 T HN 0.444 nan 8.240 nan 0.000 0.454 223 A N 1.894 124.703 122.820 -0.018 0.000 1.897 223 A HA 0.075 4.411 4.320 0.027 0.000 0.215 223 A C 2.270 179.836 177.584 -0.031 0.000 1.181 223 A CA 0.947 52.965 52.037 -0.033 0.000 0.620 223 A CB -0.512 18.471 19.000 -0.029 0.000 0.821 223 A HN 0.285 nan 8.150 nan 0.000 0.443 224 M N -0.205 119.385 119.600 -0.017 0.000 2.358 224 M HA -0.096 4.401 4.480 0.027 0.000 0.264 224 M C 1.669 177.964 176.300 -0.009 0.000 1.064 224 M CA 1.373 56.667 55.300 -0.010 0.000 1.093 224 M CB -0.924 31.676 32.600 -0.000 0.000 1.401 224 M HN 0.409 nan 8.290 nan 0.000 0.440 225 K N -0.256 120.136 120.400 -0.014 0.000 2.211 225 K HA 0.125 4.461 4.320 0.027 0.000 0.201 225 K C 2.052 178.640 176.600 -0.020 0.000 1.052 225 K CA 0.860 57.139 56.287 -0.013 0.000 0.973 225 K CB 0.015 32.508 32.500 -0.012 0.000 0.766 225 K HN 0.225 nan 8.250 nan 0.000 0.466 226 A N 1.086 123.887 122.820 -0.030 0.000 2.015 226 A HA -0.075 4.261 4.320 0.027 0.000 0.219 226 A C 2.026 179.585 177.584 -0.041 0.000 1.163 226 A CA 1.514 53.527 52.037 -0.041 0.000 0.646 226 A CB -0.347 18.616 19.000 -0.062 0.000 0.806 226 A HN 0.169 nan 8.150 nan 0.000 0.448 227 V N -4.185 115.707 119.914 -0.037 0.000 3.654 227 V HA 0.279 4.416 4.120 0.027 0.000 0.204 227 V C 1.278 177.368 176.094 -0.006 0.000 1.135 227 V CA 0.339 62.621 62.300 -0.030 0.000 1.368 227 V CB -1.323 30.474 31.823 -0.044 0.000 1.519 227 V HN 0.246 nan 8.190 nan 0.000 0.496 231 V N 0.298 120.230 119.914 0.029 0.000 2.827 231 V HA 0.187 4.323 4.120 0.027 0.000 0.250 231 V C -1.226 174.915 176.094 0.078 0.000 1.755 231 V CA -0.701 61.623 62.300 0.041 0.000 0.888 231 V CB 1.563 33.393 31.823 0.010 0.000 1.303 231 V HN 0.240 nan 8.190 nan 0.000 0.470 232 H N 6.479 125.539 119.070 -0.016 0.000 2.504 232 H HA 0.868 5.440 4.556 0.026 0.000 0.322 232 H C -0.812 174.504 175.328 -0.020 0.000 1.055 232 H CA -0.442 55.595 56.048 -0.018 0.000 1.231 232 H CB 1.489 31.241 29.762 -0.017 0.000 1.417 232 H HN 0.863 nan 8.280 nan 0.000 0.472 233 M N 2.398 121.715 119.600 -0.472 0.000 2.578 233 M HA 0.259 4.755 4.480 0.027 0.000 0.276 233 M C -1.379 174.704 176.300 -0.361 0.000 1.245 233 M CA -1.298 53.763 55.300 -0.400 0.000 0.871 233 M CB 2.294 34.786 32.600 -0.179 0.000 1.722 233 M HN 0.314 nan 8.290 nan 0.000 0.473 234 Q N 1.592 121.237 119.800 -0.259 0.000 2.392 234 Q HA 0.701 5.057 4.340 0.027 0.000 0.262 234 Q C -1.293 174.643 176.000 -0.106 0.000 1.003 234 Q CA 0.664 56.370 55.803 -0.162 0.000 0.888 234 Q CB 1.251 29.922 28.738 -0.112 0.000 1.260 234 Q HN 0.816 nan 8.270 nan 0.000 0.435 235 A N 2.362 125.143 122.820 -0.066 0.000 2.356 235 A HA 0.817 5.154 4.320 0.027 0.000 0.310 235 A C -0.904 176.674 177.584 -0.009 0.000 1.075 235 A CA -0.228 51.788 52.037 -0.035 0.000 0.746 235 A CB 1.203 20.190 19.000 -0.021 0.000 1.221 235 A HN 0.858 nan 8.150 nan 0.000 0.443 236 A N 3.578 126.398 122.820 0.001 0.000 2.386 236 A HA 0.677 5.013 4.320 0.027 0.000 0.248 236 A C -2.395 175.260 177.584 0.119 0.000 1.082 236 A CA -1.371 50.690 52.037 0.040 0.000 0.789 236 A CB -0.332 18.660 19.000 -0.013 0.000 1.025 236 A HN 0.582 nan 8.150 nan 0.000 0.490 237 P HA 0.085 nan 4.420 nan 0.000 0.271 237 P C 0.216 177.602 177.300 0.144 0.000 1.226 237 P CA -0.181 62.996 63.100 0.129 0.000 0.765 237 P CB 0.829 32.602 31.700 0.122 0.000 0.835 238 K N 4.372 124.827 120.400 0.092 0.000 2.074 238 K HA -0.213 4.123 4.320 0.027 0.000 0.209 238 K C 1.360 177.995 176.600 0.057 0.000 1.048 238 K CA 1.420 57.744 56.287 0.062 0.000 0.926 238 K CB -0.530 31.987 32.500 0.030 0.000 0.713 238 K HN 0.345 nan 8.250 nan 0.000 0.444 239 E N 1.756 122.006 120.200 0.084 0.000 2.058 239 E HA -0.273 4.093 4.350 0.027 0.000 0.194 239 E C 2.044 178.765 176.600 0.200 0.000 0.997 239 E CA 1.724 58.216 56.400 0.154 0.000 0.801 239 E CB -0.364 29.419 29.700 0.138 0.000 0.746 239 E HN 0.686 nan 8.360 nan 0.000 0.450 240 E N 0.598 120.859 120.200 0.101 0.000 2.047 240 E HA -0.148 4.218 4.350 0.027 0.000 0.191 240 E C 2.327 178.774 176.600 -0.254 0.000 0.987 240 E CA 1.223 57.626 56.400 0.005 0.000 0.799 240 E CB -0.156 29.619 29.700 0.124 0.000 0.752 240 E HN 0.335 nan 8.360 nan 0.000 0.449 241 C N 0.634 119.743 119.300 -0.318 0.000 2.398 241 C HA -0.173 4.303 4.460 0.027 0.000 0.276 241 C C 2.876 177.624 174.990 -0.403 0.000 1.222 241 C CA 1.630 60.238 59.018 -0.683 0.000 1.746 241 C CB -1.221 26.395 27.740 -0.207 0.000 2.039 241 C HN 0.595 nan 8.230 nan 0.000 0.470 242 A N -0.047 122.675 122.820 -0.163 0.000 1.908 242 A HA -0.118 4.218 4.320 0.027 0.000 0.218 242 A C 2.109 179.590 177.584 -0.170 0.000 1.181 242 A CA 1.958 53.951 52.037 -0.073 0.000 0.627 242 A CB -0.863 18.205 19.000 0.113 0.000 0.818 242 A HN 0.677 nan 8.150 nan 0.000 0.445 243 L N -0.263 120.774 121.223 -0.310 0.000 2.017 243 L HA -0.124 4.232 4.340 0.027 0.000 0.208 243 L C 2.180 178.794 176.870 -0.427 0.000 1.073 243 L CA 2.282 56.813 54.840 -0.514 0.000 0.745 243 L CB -0.690 40.976 42.059 -0.655 0.000 0.894 243 L HN 0.335 nan 8.230 nan 0.000 0.432 244 E N 0.004 119.961 120.200 -0.404 0.000 2.085 244 E HA -0.221 4.145 4.350 0.027 0.000 0.194 244 E C 2.333 178.757 176.600 -0.294 0.000 0.994 244 E CA 1.799 57.985 56.400 -0.356 0.000 0.801 244 E CB -0.397 29.044 29.700 -0.431 0.000 0.743 244 E HN 0.606 nan 8.360 nan 0.000 0.453 245 I N 0.442 120.846 120.570 -0.276 0.000 2.286 245 I HA -0.239 3.947 4.170 0.027 0.000 0.248 245 I C 2.326 178.338 176.117 -0.175 0.000 1.115 245 I CA 0.787 61.973 61.300 -0.191 0.000 1.392 245 I CB -0.163 37.747 38.000 -0.149 0.000 1.065 245 I HN 0.034 nan 8.210 nan 0.000 0.418 246 I N 0.385 120.827 120.570 -0.213 0.000 2.233 246 I HA -0.245 3.941 4.170 0.027 0.000 0.243 246 I C 2.489 178.430 176.117 -0.294 0.000 1.093 246 I CA 1.216 62.400 61.300 -0.194 0.000 1.380 246 I CB -0.296 37.604 38.000 -0.167 0.000 1.067 246 I HN 0.080 nan 8.210 nan 0.000 0.413 247 K N 0.817 120.903 120.400 -0.525 0.000 2.000 247 K HA -0.225 4.111 4.320 0.027 0.000 0.218 247 K C 2.137 178.583 176.600 -0.256 0.000 1.053 247 K CA 1.950 57.839 56.287 -0.664 0.000 0.946 247 K CB -0.848 31.260 32.500 -0.653 0.000 0.723 247 K HN 0.455 nan 8.250 nan 0.000 0.446 248 G N 0.264 108.955 108.800 -0.181 0.000 2.469 248 G HA2 -0.275 3.701 3.960 0.027 0.000 0.220 248 G HA3 -0.275 3.701 3.960 0.027 0.000 0.220 248 G C 1.503 176.374 174.900 -0.048 0.000 1.136 248 G CA 1.307 46.356 45.100 -0.086 0.000 0.759 248 G HN 0.475 nan 8.290 nan 0.000 0.562 249 G N 0.947 109.712 108.800 -0.060 0.000 2.404 249 G HA2 0.095 4.072 3.960 0.027 0.000 0.215 249 G HA3 0.095 4.072 3.960 0.027 0.000 0.215 249 G C 2.086 176.998 174.900 0.020 0.000 1.174 249 G CA 1.444 46.534 45.100 -0.018 0.000 0.780 249 G HN 0.639 nan 8.290 nan 0.000 0.537 250 A N 0.725 123.567 122.820 0.036 0.000 1.908 250 A HA 0.046 4.382 4.320 0.027 0.000 0.218 250 A C 2.354 180.004 177.584 0.110 0.000 1.181 250 A CA 1.318 53.424 52.037 0.114 0.000 0.627 250 A CB -0.464 18.692 19.000 0.261 0.000 0.818 250 A HN 0.352 nan 8.150 nan 0.000 0.445 251 L N -1.786 119.493 121.223 0.094 0.000 2.465 251 L HA -0.028 4.328 4.340 0.027 0.000 0.224 251 L C 0.614 177.518 176.870 0.057 0.000 1.145 251 L CA 0.542 55.431 54.840 0.083 0.000 0.834 251 L CB -0.329 41.775 42.059 0.074 0.000 0.944 251 L HN 0.443 nan 8.230 nan 0.000 0.451 252 R N -0.110 120.418 120.500 0.047 0.000 3.531 252 R HA -0.176 4.180 4.340 0.027 0.000 0.280 252 R C -0.212 176.113 176.300 0.042 0.000 1.130 252 R CA 0.266 56.393 56.100 0.045 0.000 0.757 252 R CB -2.215 28.116 30.300 0.051 0.000 1.218 252 R HN 0.511 nan 8.270 nan 0.000 0.454 253 Q N 0.608 120.426 119.800 0.031 0.000 2.340 253 Q HA 0.085 4.441 4.340 0.027 0.000 0.249 253 Q C 0.986 177.003 176.000 0.028 0.000 0.957 253 Q CA -0.241 55.580 55.803 0.031 0.000 0.882 253 Q CB 0.792 29.544 28.738 0.023 0.000 1.235 253 Q HN 0.251 nan 8.270 nan 0.000 0.439 254 E N 1.379 121.602 120.200 0.038 0.000 2.047 254 E HA -0.125 4.241 4.350 0.027 0.000 0.191 254 E C -0.253 176.352 176.600 0.008 0.000 0.987 254 E CA 1.089 57.511 56.400 0.037 0.000 0.799 254 E CB 0.292 30.024 29.700 0.053 0.000 0.752 254 E HN 0.534 nan 8.360 nan 0.000 0.449 255 E N 0.263 120.467 120.200 0.006 0.000 2.340 255 E HA 0.436 4.802 4.350 0.027 0.000 0.273 255 E C -1.363 175.175 176.600 -0.104 0.000 0.891 255 E CA -0.511 55.838 56.400 -0.086 0.000 0.757 255 E CB 3.139 32.789 29.700 -0.083 0.000 1.231 255 E HN -0.169 nan 8.360 nan 0.000 0.439 256 V N 2.608 122.375 119.914 -0.244 0.000 2.495 256 V HA 0.353 4.489 4.120 0.027 0.000 0.298 256 V C -1.348 174.564 176.094 -0.304 0.000 1.031 256 V CA -0.724 61.485 62.300 -0.153 0.000 0.871 256 V CB 0.783 32.544 31.823 -0.104 0.000 0.988 256 V HN 0.565 nan 8.190 nan 0.000 0.432 257 Y N 4.040 124.379 120.300 0.064 0.000 2.352 257 Y HA 0.609 5.174 4.550 0.024 0.000 0.339 257 Y C -0.653 175.345 175.900 0.162 0.000 0.992 257 Y CA -0.662 57.490 58.100 0.087 0.000 1.100 257 Y CB 1.791 40.282 38.460 0.052 0.000 1.192 257 Y HN 0.647 nan 8.280 nan 0.000 0.458 258 Y N 2.971 123.345 120.300 0.122 0.000 2.317 258 Y HA 0.382 4.948 4.550 0.027 0.000 0.329 258 Y C -1.589 174.355 175.900 0.073 0.000 1.101 258 Y CA -0.808 57.336 58.100 0.074 0.000 1.228 258 Y CB 1.080 39.555 38.460 0.024 0.000 1.123 258 Y HN 0.769 nan 8.280 nan 0.000 0.457 259 D N 1.243 121.476 120.400 -0.278 0.000 2.523 259 D HA 0.366 5.022 4.640 0.027 0.000 0.236 259 D C 0.530 176.614 176.300 -0.359 0.000 1.094 259 D CA -0.088 53.769 54.000 -0.238 0.000 0.942 259 D CB 1.997 42.770 40.800 -0.045 0.000 1.447 259 D HN 0.370 nan 8.370 nan 0.000 0.479 260 S N 0.383 115.936 115.700 -0.245 0.000 2.355 260 S HA -0.071 4.415 4.470 0.027 0.000 0.222 260 S C 1.183 175.727 174.600 -0.094 0.000 1.031 260 S CA 0.257 58.346 58.200 -0.186 0.000 0.993 260 S CB -0.306 62.826 63.200 -0.114 0.000 0.859 260 S HN 0.352 nan 8.310 nan 0.000 0.453 261 S N 0.814 116.487 115.700 -0.045 0.000 2.505 261 S HA 0.330 4.816 4.470 0.027 0.000 0.276 261 S C 0.863 175.519 174.600 0.094 0.000 1.274 261 S CA -0.645 57.576 58.200 0.035 0.000 1.053 261 S CB 0.234 63.454 63.200 0.034 0.000 0.919 261 S HN 0.439 nan 8.310 nan 0.000 0.490 262 L N 4.365 125.683 121.223 0.158 0.000 2.191 262 L HA -0.076 4.281 4.340 0.027 0.000 0.212 262 L C 1.491 178.446 176.870 0.141 0.000 1.103 262 L CA 1.209 56.123 54.840 0.123 0.000 0.769 262 L CB -0.261 41.854 42.059 0.094 0.000 0.908 262 L HN 0.770 nan 8.230 nan 0.000 0.438 263 W N -0.279 121.002 121.300 -0.031 0.000 2.363 263 W HA -0.146 4.529 4.660 0.025 0.000 0.296 263 W C 2.657 179.159 176.519 -0.028 0.000 1.212 263 W CA 1.455 58.784 57.345 -0.027 0.000 1.260 263 W CB -1.247 28.201 29.460 -0.020 0.000 1.131 263 W HN 0.051 nan 8.180 nan 0.000 0.530 264 T N -1.013 113.663 114.554 0.203 0.000 2.698 264 T HA -0.221 4.145 4.350 0.027 0.000 0.260 264 T C 1.837 176.569 174.700 0.054 0.000 1.044 264 T CA 2.235 64.404 62.100 0.115 0.000 1.149 264 T CB -1.174 67.754 68.868 0.100 0.000 0.864 264 T HN 0.223 nan 8.240 nan 0.000 0.419 265 T N 1.044 115.625 114.554 0.044 0.000 2.969 265 T HA -0.010 4.357 4.350 0.027 0.000 0.271 265 T C 1.630 176.283 174.700 -0.080 0.000 1.127 265 T CA 0.880 62.991 62.100 0.018 0.000 1.102 265 T CB -0.518 68.372 68.868 0.037 0.000 0.855 265 T HN 0.305 nan 8.240 nan 0.000 0.536 266 L N -1.039 120.140 121.223 -0.073 0.000 2.537 266 L HA 0.389 4.746 4.340 0.027 0.000 0.224 266 L C 2.309 179.103 176.870 -0.127 0.000 1.065 266 L CA 0.167 54.933 54.840 -0.122 0.000 0.860 266 L CB 0.062 42.043 42.059 -0.130 0.000 1.086 266 L HN 0.239 nan 8.230 nan 0.000 0.482 267 L N -0.827 120.354 121.223 -0.070 0.000 2.354 267 L HA -0.020 4.336 4.340 0.027 0.000 0.212 267 L C 2.240 179.076 176.870 -0.056 0.000 1.091 267 L CA 0.340 55.153 54.840 -0.046 0.000 0.828 267 L CB 0.099 42.173 42.059 0.025 0.000 0.973 267 L HN 0.171 nan 8.230 nan 0.000 0.461 268 I N 0.207 120.737 120.570 -0.067 0.000 2.756 268 I HA -0.115 4.071 4.170 0.027 0.000 0.262 268 I C 1.411 177.440 176.117 -0.147 0.000 1.225 268 I CA 0.647 61.919 61.300 -0.047 0.000 1.472 268 I CB -0.152 37.877 38.000 0.048 0.000 1.094 268 I HN 0.052 nan 8.210 nan 0.000 0.454 269 R N 1.038 121.356 120.500 -0.304 0.000 2.643 269 R HA 0.089 4.445 4.340 0.027 0.000 0.270 269 R C 0.318 176.535 176.300 -0.139 0.000 1.061 269 R CA 0.175 56.066 56.100 -0.347 0.000 1.107 269 R CB 0.022 30.084 30.300 -0.397 0.000 0.999 269 R HN 0.247 nan 8.270 nan 0.000 0.460 270 N N 2.929 121.584 118.700 -0.075 0.000 2.841 270 N HA 0.182 4.938 4.740 0.027 0.000 0.257 270 N C -2.079 173.421 175.510 -0.017 0.000 1.396 270 N CA -1.585 51.449 53.050 -0.027 0.000 0.823 270 N CB 1.021 39.512 38.487 0.007 0.000 1.162 270 N HN 0.293 nan 8.380 nan 0.000 0.503 271 P HA -0.161 nan 4.420 nan 0.000 0.216 271 P C 1.615 178.903 177.300 -0.019 0.000 1.150 271 P CA 1.014 64.095 63.100 -0.032 0.000 0.837 271 P CB 0.202 31.873 31.700 -0.048 0.000 0.786 272 S N 0.180 115.873 115.700 -0.012 0.000 2.400 272 S HA -0.246 4.240 4.470 0.027 0.000 0.232 272 S C 2.164 176.772 174.600 0.014 0.000 1.025 272 S CA 1.194 59.392 58.200 -0.003 0.000 0.993 272 S CB -0.941 62.264 63.200 0.008 0.000 0.808 272 S HN 0.093 nan 8.310 nan 0.000 0.478 273 R N 0.966 121.482 120.500 0.028 0.000 2.092 273 R HA -0.005 4.352 4.340 0.027 0.000 0.231 273 R C 1.858 178.190 176.300 0.053 0.000 1.119 273 R CA 1.170 57.301 56.100 0.052 0.000 0.970 273 R CB -0.119 30.213 30.300 0.054 0.000 0.864 273 R HN 0.193 nan 8.270 nan 0.000 0.440 274 K N 0.579 121.001 120.400 0.037 0.000 2.228 274 K HA 0.001 4.337 4.320 0.027 0.000 0.202 274 K C 1.923 178.547 176.600 0.040 0.000 1.051 274 K CA 0.788 57.102 56.287 0.045 0.000 0.960 274 K CB -0.147 32.372 32.500 0.031 0.000 0.743 274 K HN 0.267 nan 8.250 nan 0.000 0.458 275 I N 0.602 121.172 120.570 -0.001 0.000 2.202 275 I HA -0.252 3.935 4.170 0.027 0.000 0.242 275 I C 2.026 178.120 176.117 -0.038 0.000 1.091 275 I CA 0.898 62.182 61.300 -0.026 0.000 1.368 275 I CB -0.131 37.835 38.000 -0.057 0.000 1.058 275 I HN -0.004 nan 8.210 nan 0.000 0.410 276 L N 0.050 121.224 121.223 -0.081 0.000 2.017 276 L HA -0.231 4.125 4.340 0.027 0.000 0.208 276 L C 2.438 179.138 176.870 -0.282 0.000 1.073 276 L CA 1.573 56.240 54.840 -0.287 0.000 0.745 276 L CB -0.729 41.349 42.059 0.032 0.000 0.894 276 L HN 0.247 nan 8.230 nan 0.000 0.432 277 E N -0.401 119.820 120.200 0.035 0.000 2.153 277 E HA -0.257 4.109 4.350 0.027 0.000 0.194 277 E C 2.000 178.641 176.600 0.067 0.000 0.988 277 E CA 1.369 57.838 56.400 0.114 0.000 0.811 277 E CB -0.198 29.569 29.700 0.112 0.000 0.746 277 E HN 0.417 nan 8.360 nan 0.000 0.466 278 F N 1.199 121.102 119.950 -0.079 0.000 2.113 278 F HA -0.127 4.415 4.527 0.026 0.000 0.297 278 F C 1.864 177.598 175.800 -0.111 0.000 1.103 278 F CA 1.206 59.163 58.000 -0.072 0.000 1.248 278 F CB -0.004 38.955 39.000 -0.069 0.000 0.999 278 F HN -0.108 nan 8.300 nan 0.000 0.475 279 L N -0.922 120.260 121.223 -0.068 0.000 2.291 279 L HA -0.184 4.172 4.340 0.027 0.000 0.214 279 L C 1.531 178.253 176.870 -0.247 0.000 1.120 279 L CA 1.003 55.716 54.840 -0.212 0.000 0.799 279 L CB -0.678 41.226 42.059 -0.258 0.000 0.925 279 L HN 0.232 nan 8.230 nan 0.000 0.446 280 Y N -1.562 118.715 120.300 -0.039 0.000 2.466 280 Y HA -0.005 4.561 4.550 0.026 0.000 0.272 280 Y C 2.528 178.379 175.900 -0.080 0.000 1.169 280 Y CA 0.112 58.184 58.100 -0.046 0.000 1.285 280 Y CB 0.103 38.552 38.460 -0.017 0.000 1.078 280 Y HN 0.221 nan 8.280 nan 0.000 0.523 281 S N -1.249 114.427 115.700 -0.041 0.000 2.452 281 S HA -0.036 4.450 4.470 0.027 0.000 0.225 281 S C 1.334 175.858 174.600 -0.127 0.000 1.057 281 S CA 0.363 58.512 58.200 -0.084 0.000 0.949 281 S CB -0.995 62.127 63.200 -0.130 0.000 0.836 281 S HN 0.291 nan 8.310 nan 0.000 0.518 282 T N 0.000 114.414 114.554 -0.234 0.000 3.816 282 T HA 0.000 4.366 4.350 0.027 0.000 0.228 282 T CA 0.000 61.980 62.100 -0.201 0.000 1.349 282 T CB 0.000 68.717 68.868 -0.251 0.000 0.612 282 T HN 0.000 nan 8.240 nan 0.000 0.658