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 2qb0_1_B DATA FIRST_RESID 15 DATA SEQUENCE SIRLPAHLRL QPIYWSRDDV AQWLKWAENE FSLRPIDSNT FEMNGKALLL DATA SEQUENCE LTKEDFRYRS PHSGDVLYEL LQHILKQAGP NIFEMLRIDE GLRLKIYKDT DATA SEQUENCE EGYYTIGIGH LLTKSPSLNA AKSELDKAIG RNTNGVITKD EAEKLFCQDV DATA SEQUENCE DAAVRGILRN AKLKPVYDSL DCVRRAALIN MVFQMGETGV AGFTNSLRML DATA SEQUENCE QQKRWDEAAV NLAKSRWYNQ TPNRAKRVIT TFRTGTWDAY K 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 15 S HA 0.000 nan 4.470 nan 0.000 0.327 15 S C 0.000 174.696 174.600 0.160 0.000 1.055 15 S CA 0.000 58.279 58.200 0.132 0.000 1.107 15 S CB 0.000 63.266 63.200 0.109 0.000 0.593 16 I N 2.100 122.797 120.570 0.211 0.000 2.379 16 I HA 0.613 4.785 4.170 0.002 0.000 0.290 16 I C 0.147 176.399 176.117 0.224 0.000 1.063 16 I CA -0.371 61.102 61.300 0.288 0.000 1.351 16 I CB 0.447 38.689 38.000 0.404 0.000 1.410 16 I HN 0.310 nan 8.210 nan 0.000 0.505 17 R N 8.079 128.723 120.500 0.240 0.000 2.332 17 R HA 0.467 4.808 4.340 0.002 0.000 0.306 17 R C -0.513 175.846 176.300 0.100 0.000 1.117 17 R CA -0.651 55.535 56.100 0.142 0.000 1.108 17 R CB 1.196 31.567 30.300 0.119 0.000 1.126 17 R HN 0.802 nan 8.270 nan 0.000 0.548 18 L N 0.165 121.286 121.223 -0.170 0.000 2.416 18 L HA 0.709 5.051 4.340 0.002 0.000 0.262 18 L C -2.007 174.581 176.870 -0.470 0.000 1.093 18 L CA -2.460 51.958 54.840 -0.705 0.000 0.801 18 L CB -0.102 41.438 42.059 -0.864 0.000 1.191 18 L HN 0.105 nan 8.230 nan 0.000 0.459 19 P HA -0.000 nan 4.420 nan 0.000 0.264 19 P C 0.436 177.578 177.300 -0.264 0.000 1.183 19 P CA 0.325 63.233 63.100 -0.320 0.000 0.763 19 P CB 0.946 32.448 31.700 -0.330 0.000 0.807 20 A N 3.672 126.429 122.820 -0.106 0.000 1.903 20 A HA -0.283 4.039 4.320 0.002 0.000 0.219 20 A C 1.929 179.491 177.584 -0.037 0.000 1.191 20 A CA 2.462 54.472 52.037 -0.044 0.000 0.638 20 A CB -1.854 17.157 19.000 0.017 0.000 0.823 20 A HN 0.852 nan 8.150 nan 0.000 0.451 21 H N -1.445 117.582 119.070 -0.072 0.000 2.521 21 H HA 0.191 4.749 4.556 0.003 0.000 0.286 21 H C 1.291 176.546 175.328 -0.121 0.000 1.034 21 H CA 1.384 57.385 56.048 -0.079 0.000 1.278 21 H CB -0.370 29.336 29.762 -0.094 0.000 1.386 21 H HN 0.387 nan 8.280 nan 0.000 0.567 22 L N 0.163 120.973 121.223 -0.688 0.000 2.592 22 L HA 0.207 4.549 4.340 0.002 0.000 0.227 22 L C 1.894 178.736 176.870 -0.047 0.000 1.127 22 L CA 0.049 54.559 54.840 -0.551 0.000 0.884 22 L CB -0.038 41.514 42.059 -0.845 0.000 1.065 22 L HN 0.262 nan 8.230 nan 0.000 0.457 23 R N -0.288 120.185 120.500 -0.045 0.000 2.235 23 R HA 0.009 4.350 4.340 0.002 0.000 0.213 23 R C 0.209 176.577 176.300 0.113 0.000 1.059 23 R CA 0.186 56.310 56.100 0.039 0.000 0.997 23 R CB -0.051 30.257 30.300 0.013 0.000 0.884 23 R HN 0.120 nan 8.270 nan 0.000 0.462 24 L N 2.947 124.259 121.223 0.149 0.000 2.485 24 L HA -0.055 4.287 4.340 0.002 0.000 0.275 24 L C 0.611 177.586 176.870 0.176 0.000 1.207 24 L CA 0.503 55.439 54.840 0.160 0.000 0.855 24 L CB 0.431 42.506 42.059 0.028 0.000 1.114 24 L HN 0.134 nan 8.230 nan 0.000 0.485 25 Q N 4.538 124.395 119.800 0.095 0.000 2.304 25 Q HA -0.031 4.310 4.340 0.002 0.000 0.301 25 Q C -1.915 173.778 176.000 -0.512 0.000 1.063 25 Q CA -1.281 54.423 55.803 -0.165 0.000 0.947 25 Q CB -0.327 28.328 28.738 -0.138 0.000 1.201 25 Q HN 0.420 nan 8.270 nan 0.000 0.389 26 P HA -0.180 nan 4.420 nan 0.000 0.218 26 P C 1.354 178.094 177.300 -0.933 0.000 1.146 26 P CA 1.149 63.158 63.100 -1.817 0.000 0.820 26 P CB -0.009 30.800 31.700 -1.484 0.000 0.778 27 I N -2.270 117.911 120.570 -0.649 0.000 2.530 27 I HA -0.259 3.912 4.170 0.002 0.000 0.257 27 I C 1.349 177.196 176.117 -0.450 0.000 1.179 27 I CA 1.454 62.440 61.300 -0.524 0.000 1.440 27 I CB -0.091 37.571 38.000 -0.564 0.000 1.087 27 I HN -0.005 nan 8.210 nan 0.000 0.440 28 Y N -1.100 119.090 120.300 -0.183 0.000 2.482 28 Y HA -0.013 4.539 4.550 0.004 0.000 0.270 28 Y C 0.436 176.379 175.900 0.070 0.000 1.152 28 Y CA -0.788 57.262 58.100 -0.084 0.000 1.292 28 Y CB -0.089 38.246 38.460 -0.208 0.000 1.070 28 Y HN 0.093 nan 8.280 nan 0.000 0.528 29 W N 2.385 123.656 121.300 -0.049 0.000 2.251 29 W HA 0.186 4.848 4.660 0.003 0.000 0.327 29 W C 0.855 177.360 176.519 -0.025 0.000 1.361 29 W CA -1.085 56.227 57.345 -0.055 0.000 1.234 29 W CB 0.062 29.456 29.460 -0.110 0.000 1.212 29 W HN -0.074 nan 8.180 nan 0.000 0.557 30 S N 2.531 118.347 115.700 0.193 0.000 2.681 30 S HA 0.339 4.810 4.470 0.002 0.000 0.270 30 S C 1.328 176.002 174.600 0.123 0.000 1.209 30 S CA -0.543 57.729 58.200 0.121 0.000 0.988 30 S CB 1.322 64.566 63.200 0.073 0.000 1.006 30 S HN 0.522 nan 8.310 nan 0.000 0.558 31 R N 0.377 120.937 120.500 0.099 0.000 2.096 31 R HA -0.126 4.216 4.340 0.002 0.000 0.235 31 R C 1.054 177.414 176.300 0.100 0.000 1.127 31 R CA 2.141 58.305 56.100 0.106 0.000 0.968 31 R CB -0.770 29.583 30.300 0.087 0.000 0.861 31 R HN 0.719 nan 8.270 nan 0.000 0.440 32 D N 0.526 120.967 120.400 0.069 0.000 2.178 32 D HA -0.130 4.512 4.640 0.002 0.000 0.202 32 D C 1.218 177.546 176.300 0.047 0.000 0.974 32 D CA 1.120 55.152 54.000 0.053 0.000 0.841 32 D CB -0.293 40.523 40.800 0.026 0.000 0.953 32 D HN 0.308 nan 8.370 nan 0.000 0.478 33 D N 0.256 120.670 120.400 0.023 0.000 2.117 33 D HA -0.130 4.511 4.640 0.002 0.000 0.197 33 D C 2.342 178.568 176.300 -0.124 0.000 0.987 33 D CA 0.954 54.899 54.000 -0.092 0.000 0.829 33 D CB -0.226 40.451 40.800 -0.205 0.000 0.961 33 D HN 0.234 nan 8.370 nan 0.000 0.460 34 V N -0.047 119.910 119.914 0.071 0.000 2.515 34 V HA -0.059 4.062 4.120 0.002 0.000 0.250 34 V C 2.210 178.492 176.094 0.313 0.000 1.058 34 V CA 1.869 64.324 62.300 0.259 0.000 1.064 34 V CB -0.665 31.357 31.823 0.332 0.000 0.675 34 V HN 0.107 nan 8.190 nan 0.000 0.461 35 A N -0.387 122.555 122.820 0.204 0.000 1.933 35 A HA -0.213 4.108 4.320 0.002 0.000 0.218 35 A C 2.218 179.891 177.584 0.149 0.000 1.175 35 A CA 1.994 54.137 52.037 0.177 0.000 0.628 35 A CB -0.575 18.500 19.000 0.125 0.000 0.814 35 A HN 0.697 nan 8.150 nan 0.000 0.444 36 Q N -2.275 117.596 119.800 0.120 0.000 2.123 36 Q HA -0.178 4.164 4.340 0.002 0.000 0.199 36 Q C 1.877 177.971 176.000 0.157 0.000 0.966 36 Q CA 1.351 57.221 55.803 0.112 0.000 0.845 36 Q CB -0.222 28.574 28.738 0.097 0.000 0.907 36 Q HN 0.905 nan 8.270 nan 0.000 0.439 37 W N 0.981 122.229 121.300 -0.087 0.000 2.358 37 W HA -0.206 4.453 4.660 -0.001 0.000 0.303 37 W C 1.410 178.065 176.519 0.228 0.000 1.208 37 W CA 0.880 58.214 57.345 -0.018 0.000 1.274 37 W CB -0.283 29.055 29.460 -0.204 0.000 1.138 37 W HN 0.061 nan 8.180 nan 0.000 0.515 38 L N 1.538 122.803 121.223 0.071 0.000 2.012 38 L HA -0.217 4.124 4.340 0.002 0.000 0.210 38 L C 2.624 179.483 176.870 -0.018 0.000 1.073 38 L CA 2.261 57.058 54.840 -0.072 0.000 0.748 38 L CB -1.666 40.457 42.059 0.107 0.000 0.891 38 L HN 0.060 nan 8.230 nan 0.000 0.431 39 K N -1.828 118.613 120.400 0.067 0.000 2.097 39 K HA -0.257 4.065 4.320 0.002 0.000 0.206 39 K C 2.257 178.897 176.600 0.066 0.000 1.049 39 K CA 1.634 57.958 56.287 0.061 0.000 0.933 39 K CB -0.362 32.187 32.500 0.082 0.000 0.717 39 K HN 0.370 nan 8.250 nan 0.000 0.442 40 W N 1.037 122.296 121.300 -0.068 0.000 2.379 40 W HA -0.126 4.535 4.660 0.000 0.000 0.307 40 W C 1.897 178.351 176.519 -0.109 0.000 1.200 40 W CA 2.045 59.344 57.345 -0.076 0.000 1.297 40 W CB -0.395 29.035 29.460 -0.049 0.000 1.140 40 W HN 0.120 nan 8.180 nan 0.000 0.507 41 A N 0.246 122.982 122.820 -0.140 0.000 1.902 41 A HA -0.272 4.049 4.320 0.002 0.000 0.217 41 A C 1.994 179.453 177.584 -0.208 0.000 1.181 41 A CA 1.982 53.850 52.037 -0.283 0.000 0.623 41 A CB -1.182 17.674 19.000 -0.239 0.000 0.818 41 A HN 0.545 nan 8.150 nan 0.000 0.443 42 E N -0.255 119.851 120.200 -0.157 0.000 2.085 42 E HA -0.286 4.065 4.350 0.002 0.000 0.194 42 E C 1.922 178.428 176.600 -0.158 0.000 0.994 42 E CA 1.635 57.974 56.400 -0.103 0.000 0.801 42 E CB -0.183 29.480 29.700 -0.062 0.000 0.743 42 E HN 0.666 nan 8.360 nan 0.000 0.453 43 N N 0.228 118.780 118.700 -0.246 0.000 2.207 43 N HA -0.168 4.573 4.740 0.002 0.000 0.182 43 N C 1.719 176.982 175.510 -0.411 0.000 1.020 43 N CA 1.407 54.297 53.050 -0.267 0.000 0.858 43 N CB -0.065 38.289 38.487 -0.222 0.000 0.991 43 N HN 0.061 nan 8.380 nan 0.000 0.427 44 E N -0.758 118.996 120.200 -0.743 0.000 2.110 44 E HA -0.076 4.275 4.350 0.002 0.000 0.193 44 E C 0.357 176.387 176.600 -0.950 0.000 0.988 44 E CA 1.297 57.067 56.400 -1.051 0.000 0.804 44 E CB -0.202 28.354 29.700 -1.907 0.000 0.745 44 E HN 0.486 nan 8.360 nan 0.000 0.458 45 F N -0.237 119.509 119.950 -0.340 0.000 2.654 45 F HA 0.347 4.878 4.527 0.007 0.000 0.303 45 F C 0.484 176.192 175.800 -0.153 0.000 1.099 45 F CA 0.026 57.896 58.000 -0.217 0.000 1.270 45 F CB 0.180 39.058 39.000 -0.203 0.000 1.024 45 F HN -0.248 nan 8.300 nan 0.000 0.548 46 S N 1.321 116.988 115.700 -0.056 0.000 3.559 46 S HA -0.201 4.270 4.470 0.002 0.000 0.369 46 S C 0.198 174.786 174.600 -0.020 0.000 0.987 46 S CA 0.109 58.280 58.200 -0.048 0.000 1.187 46 S CB -1.980 61.194 63.200 -0.042 0.000 0.914 46 S HN 0.277 nan 8.310 nan 0.000 0.480 47 L N -0.059 121.157 121.223 -0.012 0.000 2.439 47 L HA 0.513 4.854 4.340 0.002 0.000 0.259 47 L C 1.033 177.888 176.870 -0.024 0.000 1.129 47 L CA -0.942 53.896 54.840 -0.004 0.000 0.803 47 L CB 0.379 42.447 42.059 0.015 0.000 1.161 47 L HN 0.114 nan 8.230 nan 0.000 0.462 48 R N 1.454 121.936 120.500 -0.030 0.000 2.623 48 R HA 0.130 4.472 4.340 0.002 0.000 0.271 48 R C -2.326 173.969 176.300 -0.009 0.000 1.043 48 R CA -0.945 55.121 56.100 -0.057 0.000 1.083 48 R CB 0.116 30.331 30.300 -0.142 0.000 0.974 48 R HN 0.213 nan 8.270 nan 0.000 0.436 49 P HA -0.078 nan 4.420 nan 0.000 0.261 49 P C -0.705 176.613 177.300 0.029 0.000 1.173 49 P CA 0.620 63.722 63.100 0.003 0.000 0.760 49 P CB 0.347 32.047 31.700 -0.002 0.000 0.783 50 I N 2.702 123.289 120.570 0.028 0.000 2.312 50 I HA 0.164 4.335 4.170 0.002 0.000 0.290 50 I C 0.675 176.814 176.117 0.037 0.000 1.008 50 I CA -0.770 60.556 61.300 0.043 0.000 1.226 50 I CB 0.880 38.912 38.000 0.055 0.000 1.371 50 I HN 0.328 nan 8.210 nan 0.000 0.468 51 D N 4.207 124.622 120.400 0.024 0.000 2.488 51 D HA -0.050 4.592 4.640 0.002 0.000 0.238 51 D C 1.360 177.679 176.300 0.032 0.000 1.138 51 D CA 0.260 54.269 54.000 0.015 0.000 0.873 51 D CB 1.177 41.972 40.800 -0.008 0.000 1.183 51 D HN 0.581 nan 8.370 nan 0.000 0.458 52 S N 2.931 118.655 115.700 0.039 0.000 2.474 52 S HA -0.147 4.325 4.470 0.002 0.000 0.235 52 S C 1.079 175.717 174.600 0.064 0.000 0.997 52 S CA 0.365 58.602 58.200 0.062 0.000 0.949 52 S CB -0.132 63.099 63.200 0.052 0.000 0.766 52 S HN 0.523 nan 8.310 nan 0.000 0.517 53 N N 1.111 119.828 118.700 0.028 0.000 2.322 53 N HA 0.146 4.887 4.740 0.002 0.000 0.194 53 N C 0.859 176.346 175.510 -0.039 0.000 1.126 53 N CA 0.547 53.603 53.050 0.011 0.000 0.845 53 N CB -0.187 38.299 38.487 -0.002 0.000 0.976 53 N HN 0.450 nan 8.380 nan 0.000 0.475 54 T N -0.229 114.284 114.554 -0.069 0.000 2.746 54 T HA -0.025 4.326 4.350 0.002 0.000 0.267 54 T C 0.294 174.664 174.700 -0.549 0.000 1.039 54 T CA 1.126 63.045 62.100 -0.301 0.000 1.142 54 T CB -0.107 68.587 68.868 -0.290 0.000 0.866 54 T HN 0.154 nan 8.240 nan 0.000 0.444 55 F N 1.516 121.484 119.950 0.030 0.000 2.550 55 F HA 0.356 4.883 4.527 -0.000 0.000 0.348 55 F C 0.039 175.871 175.800 0.053 0.000 1.219 55 F CA -1.043 56.975 58.000 0.030 0.000 1.203 55 F CB 0.416 39.449 39.000 0.054 0.000 1.436 55 F HN -0.048 nan 8.300 nan 0.000 0.541 56 E N 4.868 125.150 120.200 0.136 0.000 1.999 56 E HA 0.272 4.623 4.350 0.002 0.000 0.296 56 E C -0.005 176.661 176.600 0.111 0.000 1.187 56 E CA -0.028 56.436 56.400 0.107 0.000 1.229 56 E CB 0.124 29.858 29.700 0.057 0.000 1.131 56 E HN 0.606 nan 8.360 nan 0.000 0.478 57 M N -0.642 119.043 119.600 0.142 0.000 2.895 57 M HA 0.342 4.824 4.480 0.002 0.000 0.271 57 M C -1.343 175.033 176.300 0.127 0.000 1.174 57 M CA -1.338 54.033 55.300 0.119 0.000 0.816 57 M CB 1.242 33.916 32.600 0.123 0.000 1.647 57 M HN -0.020 nan 8.290 nan 0.000 0.506 58 N N 0.756 119.515 118.700 0.098 0.000 2.418 58 N HA 0.533 5.274 4.740 0.002 0.000 0.283 58 N C 0.859 176.422 175.510 0.089 0.000 1.267 58 N CA 0.128 53.240 53.050 0.104 0.000 0.975 58 N CB -0.222 38.312 38.487 0.078 0.000 1.167 58 N HN 0.881 nan 8.380 nan 0.000 0.581 59 G N -0.486 108.368 108.800 0.089 0.000 2.418 59 G HA2 -0.260 3.701 3.960 0.002 0.000 0.217 59 G HA3 -0.260 3.701 3.960 0.002 0.000 0.217 59 G C 1.193 176.022 174.900 -0.117 0.000 1.158 59 G CA 0.647 45.730 45.100 -0.029 0.000 0.771 59 G HN 0.608 nan 8.290 nan 0.000 0.545 60 K N 0.548 120.893 120.400 -0.091 0.000 2.063 60 K HA -0.032 4.289 4.320 0.002 0.000 0.208 60 K C 2.883 179.452 176.600 -0.051 0.000 1.048 60 K CA 1.153 57.382 56.287 -0.097 0.000 0.928 60 K CB -0.202 32.254 32.500 -0.074 0.000 0.713 60 K HN 0.292 nan 8.250 nan 0.000 0.442 61 A N 1.351 124.165 122.820 -0.010 0.000 1.929 61 A HA -0.086 4.235 4.320 0.002 0.000 0.216 61 A C 2.015 179.625 177.584 0.044 0.000 1.176 61 A CA 0.751 52.803 52.037 0.024 0.000 0.628 61 A CB -0.432 18.596 19.000 0.048 0.000 0.816 61 A HN 0.205 nan 8.150 nan 0.000 0.444 62 L N -0.196 121.043 121.223 0.026 0.000 2.131 62 L HA -0.085 4.256 4.340 0.002 0.000 0.210 62 L C 2.060 178.970 176.870 0.066 0.000 1.092 62 L CA 1.610 56.469 54.840 0.032 0.000 0.759 62 L CB -0.624 41.408 42.059 -0.044 0.000 0.903 62 L HN 0.435 nan 8.230 nan 0.000 0.435 63 L N -0.892 120.314 121.223 -0.029 0.000 2.465 63 L HA -0.147 4.195 4.340 0.002 0.000 0.224 63 L C 2.258 179.144 176.870 0.026 0.000 1.145 63 L CA 0.264 55.076 54.840 -0.047 0.000 0.834 63 L CB -0.134 41.838 42.059 -0.145 0.000 0.944 63 L HN 0.264 nan 8.230 nan 0.000 0.451 64 L N -0.767 120.490 121.223 0.056 0.000 2.375 64 L HA 0.074 4.416 4.340 0.002 0.000 0.215 64 L C 0.885 177.830 176.870 0.125 0.000 1.108 64 L CA -0.067 54.813 54.840 0.067 0.000 0.830 64 L CB 0.071 42.155 42.059 0.041 0.000 0.959 64 L HN 0.150 nan 8.230 nan 0.000 0.457 65 L N -0.149 121.198 121.223 0.207 0.000 2.452 65 L HA 0.115 4.456 4.340 0.002 0.000 0.267 65 L C 0.510 177.583 176.870 0.339 0.000 1.188 65 L CA -0.013 55.000 54.840 0.289 0.000 0.821 65 L CB 0.573 42.869 42.059 0.395 0.000 1.102 65 L HN 0.012 nan 8.230 nan 0.000 0.470 66 T N 0.538 115.236 114.554 0.240 0.000 2.862 66 T HA 0.097 4.448 4.350 0.002 0.000 0.276 66 T C 0.989 175.692 174.700 0.005 0.000 0.974 66 T CA -0.724 61.434 62.100 0.096 0.000 0.966 66 T CB 1.593 70.475 68.868 0.025 0.000 1.072 66 T HN 0.553 nan 8.240 nan 0.000 0.538 67 K N 0.381 120.496 120.400 -0.475 0.000 2.148 67 K HA -0.098 4.223 4.320 0.002 0.000 0.204 67 K C 2.156 178.691 176.600 -0.109 0.000 1.050 67 K CA 1.248 57.128 56.287 -0.678 0.000 0.942 67 K CB 0.024 31.958 32.500 -0.945 0.000 0.724 67 K HN 0.667 nan 8.250 nan 0.000 0.446 68 E N 0.471 120.641 120.200 -0.050 0.000 2.110 68 E HA -0.211 4.140 4.350 0.002 0.000 0.193 68 E C 1.096 177.778 176.600 0.137 0.000 0.988 68 E CA 1.448 57.873 56.400 0.042 0.000 0.804 68 E CB 0.113 29.820 29.700 0.013 0.000 0.745 68 E HN 0.323 nan 8.360 nan 0.000 0.458 69 D N -0.164 120.336 120.400 0.167 0.000 2.117 69 D HA -0.151 4.491 4.640 0.002 0.000 0.197 69 D C 1.729 178.213 176.300 0.307 0.000 0.987 69 D CA 0.881 55.003 54.000 0.204 0.000 0.829 69 D CB -0.459 40.459 40.800 0.198 0.000 0.961 69 D HN 0.241 nan 8.370 nan 0.000 0.460 70 F N 1.325 121.417 119.950 0.236 0.000 2.102 70 F HA -0.114 4.417 4.527 0.006 0.000 0.298 70 F C 2.634 178.570 175.800 0.226 0.000 1.105 70 F CA 1.115 59.328 58.000 0.355 0.000 1.239 70 F CB -0.001 39.204 39.000 0.342 0.000 0.991 70 F HN -0.167 nan 8.300 nan 0.000 0.474 71 R N -1.131 119.564 120.500 0.325 0.000 2.081 71 R HA -0.226 4.115 4.340 0.002 0.000 0.235 71 R C 2.105 178.478 176.300 0.122 0.000 1.131 71 R CA 1.786 57.994 56.100 0.179 0.000 0.960 71 R CB -0.882 29.489 30.300 0.118 0.000 0.856 71 R HN 0.345 nan 8.270 nan 0.000 0.436 72 Y N 1.511 121.828 120.300 0.029 0.000 2.242 72 Y HA -0.155 4.395 4.550 -0.000 0.000 0.291 72 Y C 2.134 177.989 175.900 -0.074 0.000 1.137 72 Y CA 1.521 59.607 58.100 -0.023 0.000 1.181 72 Y CB 0.116 38.566 38.460 -0.016 0.000 0.989 72 Y HN -0.120 nan 8.280 nan 0.000 0.527 73 R N -1.131 119.413 120.500 0.072 0.000 2.161 73 R HA 0.050 4.392 4.340 0.002 0.000 0.213 73 R C 0.550 176.732 176.300 -0.197 0.000 1.055 73 R CA 1.032 57.040 56.100 -0.153 0.000 0.996 73 R CB 0.093 30.138 30.300 -0.424 0.000 0.901 73 R HN 0.059 nan 8.270 nan 0.000 0.456 74 S N 0.393 116.054 115.700 -0.065 0.000 2.389 74 S HA 0.293 4.765 4.470 0.002 0.000 0.201 74 S C -2.302 172.279 174.600 -0.031 0.000 1.422 74 S CA -1.680 56.505 58.200 -0.024 0.000 1.216 74 S CB 1.110 64.379 63.200 0.114 0.000 1.130 74 S HN -0.154 nan 8.310 nan 0.000 0.465 75 P HA -0.050 nan 4.420 nan 0.000 0.219 75 P C 0.516 177.715 177.300 -0.168 0.000 1.146 75 P CA 1.287 64.255 63.100 -0.219 0.000 0.808 75 P CB 0.025 31.492 31.700 -0.388 0.000 0.779 76 H N -2.549 116.526 119.070 0.009 0.000 2.465 76 H HA 0.214 4.771 4.556 0.002 0.000 0.289 76 H C 1.206 176.549 175.328 0.026 0.000 1.022 76 H CA 0.980 57.034 56.048 0.011 0.000 1.340 76 H CB 0.285 30.046 29.762 -0.000 0.000 1.437 76 H HN 0.016 nan 8.280 nan 0.000 0.539 77 S N -0.795 114.998 115.700 0.154 0.000 2.733 77 S HA 0.104 4.576 4.470 0.002 0.000 0.247 77 S C 2.084 176.784 174.600 0.168 0.000 1.043 77 S CA 0.227 58.502 58.200 0.124 0.000 1.066 77 S CB 0.980 64.242 63.200 0.103 0.000 1.045 77 S HN 0.560 nan 8.310 nan 0.000 0.586 78 G N 3.641 112.572 108.800 0.219 0.000 2.513 78 G HA2 -0.345 3.617 3.960 0.002 0.000 0.219 78 G HA3 -0.345 3.617 3.960 0.002 0.000 0.219 78 G C 1.177 176.287 174.900 0.351 0.000 1.160 78 G CA 1.798 47.125 45.100 0.378 0.000 0.767 78 G HN 0.650 nan 8.290 nan 0.000 0.571 79 D N 0.564 121.076 120.400 0.186 0.000 2.144 79 D HA -0.096 4.546 4.640 0.002 0.000 0.199 79 D C 2.458 178.814 176.300 0.093 0.000 0.984 79 D CA 1.184 55.255 54.000 0.118 0.000 0.834 79 D CB -0.911 39.927 40.800 0.063 0.000 0.955 79 D HN 0.280 nan 8.370 nan 0.000 0.465 80 V N 0.615 120.556 119.914 0.045 0.000 2.295 80 V HA -0.200 3.921 4.120 0.002 0.000 0.246 80 V C 2.609 178.674 176.094 -0.049 0.000 1.049 80 V CA 1.047 63.303 62.300 -0.074 0.000 1.024 80 V CB -0.467 31.264 31.823 -0.153 0.000 0.648 80 V HN 0.172 nan 8.190 nan 0.000 0.447 81 L N -0.871 120.411 121.223 0.099 0.000 2.042 81 L HA -0.204 4.137 4.340 0.002 0.000 0.210 81 L C 2.313 179.347 176.870 0.273 0.000 1.076 81 L CA 2.114 57.098 54.840 0.241 0.000 0.749 81 L CB -1.630 40.696 42.059 0.446 0.000 0.893 81 L HN 0.474 nan 8.230 nan 0.000 0.432 82 Y N 0.875 121.077 120.300 -0.163 0.000 2.145 82 Y HA -0.220 4.333 4.550 0.005 0.000 0.286 82 Y C 2.570 178.327 175.900 -0.237 0.000 1.145 82 Y CA 1.636 59.346 58.100 -0.651 0.000 1.148 82 Y CB 0.203 38.211 38.460 -0.754 0.000 0.981 82 Y HN 0.177 nan 8.280 nan 0.000 0.507 83 E N 0.456 120.633 120.200 -0.038 0.000 2.150 83 E HA -0.203 4.148 4.350 0.002 0.000 0.193 83 E C 2.354 178.943 176.600 -0.018 0.000 0.985 83 E CA 0.929 57.314 56.400 -0.025 0.000 0.814 83 E CB -0.594 29.117 29.700 0.019 0.000 0.752 83 E HN 0.563 nan 8.360 nan 0.000 0.466 84 L N 0.483 121.695 121.223 -0.018 0.000 2.012 84 L HA -0.209 4.132 4.340 0.002 0.000 0.210 84 L C 2.463 179.467 176.870 0.222 0.000 1.073 84 L CA 1.048 55.956 54.840 0.114 0.000 0.748 84 L CB -0.221 41.981 42.059 0.239 0.000 0.891 84 L HN 0.169 nan 8.230 nan 0.000 0.431 85 L N -0.153 121.164 121.223 0.156 0.000 2.042 85 L HA -0.260 4.082 4.340 0.002 0.000 0.210 85 L C 2.652 179.406 176.870 -0.193 0.000 1.076 85 L CA 1.689 56.482 54.840 -0.078 0.000 0.749 85 L CB -0.615 41.290 42.059 -0.257 0.000 0.893 85 L HN 0.322 nan 8.230 nan 0.000 0.432 86 Q N -0.955 118.694 119.800 -0.252 0.000 2.124 86 Q HA -0.196 4.145 4.340 0.002 0.000 0.202 86 Q C 2.271 178.226 176.000 -0.074 0.000 0.977 86 Q CA 1.816 57.487 55.803 -0.219 0.000 0.850 86 Q CB -0.681 27.912 28.738 -0.242 0.000 0.901 86 Q HN 0.703 nan 8.270 nan 0.000 0.429 87 H N -0.121 118.902 119.070 -0.077 0.000 2.389 87 H HA 0.030 4.586 4.556 -0.001 0.000 0.299 87 H C 2.207 177.536 175.328 0.002 0.000 1.081 87 H CA 0.819 56.861 56.048 -0.010 0.000 1.345 87 H CB 0.208 29.997 29.762 0.046 0.000 1.393 87 H HN 0.187 nan 8.280 nan 0.000 0.520 88 I N 0.816 121.458 120.570 0.119 0.000 2.226 88 I HA -0.277 3.895 4.170 0.002 0.000 0.245 88 I C 2.284 178.369 176.117 -0.054 0.000 1.100 88 I CA 0.990 62.318 61.300 0.046 0.000 1.374 88 I CB -0.127 37.888 38.000 0.026 0.000 1.057 88 I HN 0.164 nan 8.210 nan 0.000 0.413 89 L N 0.012 121.163 121.223 -0.120 0.000 2.156 89 L HA -0.157 4.184 4.340 0.002 0.000 0.208 89 L C 2.587 179.397 176.870 -0.102 0.000 1.095 89 L CA 0.867 55.618 54.840 -0.148 0.000 0.770 89 L CB -0.550 41.392 42.059 -0.194 0.000 0.914 89 L HN 0.142 nan 8.230 nan 0.000 0.439 90 K N 1.040 121.382 120.400 -0.096 0.000 2.025 90 K HA -0.147 4.175 4.320 0.002 0.000 0.207 90 K C 1.536 178.104 176.600 -0.054 0.000 1.049 90 K CA 1.364 57.594 56.287 -0.095 0.000 0.933 90 K CB -0.042 32.363 32.500 -0.159 0.000 0.714 90 K HN 0.437 nan 8.250 nan 0.000 0.438 91 Q N -0.206 119.579 119.800 -0.025 0.000 2.242 91 Q HA 0.406 4.748 4.340 0.002 0.000 0.246 91 Q C -0.132 175.878 176.000 0.017 0.000 0.883 91 Q CA -0.230 55.578 55.803 0.008 0.000 0.984 91 Q CB 0.390 29.149 28.738 0.034 0.000 1.096 91 Q HN 0.063 nan 8.270 nan 0.000 0.452 92 A N 0.345 123.162 122.820 -0.004 0.000 2.425 92 A HA 0.618 4.939 4.320 0.002 0.000 0.242 92 A C 0.681 178.281 177.584 0.027 0.000 1.077 92 A CA 0.183 52.222 52.037 0.003 0.000 0.781 92 A CB 0.203 19.187 19.000 -0.027 0.000 1.020 92 A HN 0.514 nan 8.150 nan 0.000 0.494 93 G N 0.232 109.063 108.800 0.051 0.000 2.642 93 G HA2 0.614 4.575 3.960 0.002 0.000 0.291 93 G HA3 0.614 4.575 3.960 0.002 0.000 0.291 93 G C -2.735 172.217 174.900 0.086 0.000 1.345 93 G CA -1.398 43.749 45.100 0.078 0.000 1.043 93 G HN 0.594 nan 8.290 nan 0.000 0.528 94 P HA 0.154 nan 4.420 nan 0.000 0.269 94 P C -0.766 176.626 177.300 0.154 0.000 1.209 94 P CA -0.160 63.020 63.100 0.134 0.000 0.776 94 P CB 0.614 32.403 31.700 0.147 0.000 0.876 95 N N 2.904 121.714 118.700 0.184 0.000 2.626 95 N HA 0.376 5.117 4.740 0.002 0.000 0.249 95 N C 0.263 175.748 175.510 -0.042 0.000 1.021 95 N CA -0.362 52.764 53.050 0.126 0.000 0.886 95 N CB -0.322 38.217 38.487 0.088 0.000 1.149 95 N HN 0.539 nan 8.380 nan 0.000 0.517 96 I N 1.247 121.749 120.570 -0.114 0.000 4.436 96 I HA -0.333 3.838 4.170 0.002 0.000 0.172 96 I C 0.704 176.838 176.117 0.029 0.000 0.478 96 I CA 0.520 61.832 61.300 0.020 0.000 1.269 96 I CB -1.082 36.989 38.000 0.118 0.000 3.223 96 I HN 0.408 nan 8.210 nan 0.000 0.826 97 F N 2.279 122.141 119.950 -0.147 0.000 2.084 97 F HA -0.162 4.366 4.527 0.003 0.000 0.296 97 F C 2.289 177.729 175.800 -0.600 0.000 1.111 97 F CA 2.554 60.253 58.000 -0.502 0.000 1.224 97 F CB -0.173 38.308 39.000 -0.866 0.000 0.991 97 F HN 0.160 nan 8.300 nan 0.000 0.471 98 E N 0.070 119.933 120.200 -0.562 0.000 2.152 98 E HA -0.234 4.118 4.350 0.002 0.000 0.192 98 E C 2.325 178.629 176.600 -0.493 0.000 0.983 98 E CA 0.982 57.072 56.400 -0.516 0.000 0.818 98 E CB -0.169 29.422 29.700 -0.181 0.000 0.758 98 E HN 0.551 nan 8.360 nan 0.000 0.467 99 M N 0.340 119.606 119.600 -0.556 0.000 2.065 99 M HA -0.216 4.265 4.480 0.002 0.000 0.259 99 M C 1.962 178.033 176.300 -0.381 0.000 1.069 99 M CA 1.585 56.494 55.300 -0.652 0.000 1.110 99 M CB -0.008 32.203 32.600 -0.649 0.000 1.328 99 M HN 0.190 nan 8.290 nan 0.000 0.405 100 L N -0.588 120.408 121.223 -0.378 0.000 2.313 100 L HA -0.125 4.216 4.340 0.002 0.000 0.214 100 L C 2.539 179.168 176.870 -0.402 0.000 1.119 100 L CA 0.347 54.986 54.840 -0.335 0.000 0.809 100 L CB -0.575 41.275 42.059 -0.348 0.000 0.933 100 L HN 0.315 nan 8.230 nan 0.000 0.449 101 R N 1.370 121.496 120.500 -0.623 0.000 2.081 101 R HA -0.137 4.205 4.340 0.002 0.000 0.235 101 R C 1.931 178.053 176.300 -0.296 0.000 1.131 101 R CA 1.822 57.564 56.100 -0.597 0.000 0.960 101 R CB -0.731 29.042 30.300 -0.878 0.000 0.856 101 R HN 0.274 nan 8.270 nan 0.000 0.436 102 I N 0.543 120.990 120.570 -0.206 0.000 2.252 102 I HA -0.216 3.956 4.170 0.002 0.000 0.245 102 I C 1.498 177.614 176.117 -0.001 0.000 1.102 102 I CA 1.594 62.862 61.300 -0.053 0.000 1.385 102 I CB -0.320 37.728 38.000 0.081 0.000 1.064 102 I HN 0.144 nan 8.210 nan 0.000 0.414 103 D N 0.336 120.753 120.400 0.028 0.000 2.149 103 D HA -0.109 4.533 4.640 0.002 0.000 0.201 103 D C 2.087 178.419 176.300 0.054 0.000 0.972 103 D CA 1.073 55.118 54.000 0.075 0.000 0.835 103 D CB -0.017 40.863 40.800 0.133 0.000 0.966 103 D HN 0.359 nan 8.370 nan 0.000 0.476 104 E N -0.158 120.049 120.200 0.011 0.000 2.290 104 E HA 0.276 4.628 4.350 0.002 0.000 0.197 104 E C 1.202 177.826 176.600 0.041 0.000 0.948 104 E CA 0.478 56.923 56.400 0.074 0.000 0.895 104 E CB 1.112 30.883 29.700 0.118 0.000 0.865 104 E HN 0.174 nan 8.360 nan 0.000 0.486 105 G N 1.475 110.242 108.800 -0.054 0.000 2.707 105 G HA2 -0.213 3.749 3.960 0.002 0.000 0.686 105 G HA3 -0.213 3.749 3.960 0.002 0.000 0.686 105 G C -1.017 173.825 174.900 -0.096 0.000 1.315 105 G CA -0.360 44.687 45.100 -0.089 0.000 0.832 105 G HN 0.148 nan 8.290 nan 0.000 0.573 106 L N 0.915 122.071 121.223 -0.111 0.000 2.343 106 L HA 0.761 5.102 4.340 0.002 0.000 0.278 106 L C -0.031 176.806 176.870 -0.054 0.000 0.996 106 L CA -1.014 53.782 54.840 -0.074 0.000 0.831 106 L CB 0.975 42.978 42.059 -0.093 0.000 1.232 106 L HN 0.657 nan 8.230 nan 0.000 0.413 107 R N 5.313 125.816 120.500 0.005 0.000 2.561 107 R HA 0.359 4.700 4.340 0.002 0.000 0.297 107 R C -0.033 176.315 176.300 0.081 0.000 0.969 107 R CA -0.753 55.350 56.100 0.006 0.000 0.879 107 R CB 2.256 32.528 30.300 -0.046 0.000 1.178 107 R HN 0.618 nan 8.270 nan 0.000 0.445 108 L N 1.059 122.314 121.223 0.053 0.000 2.446 108 L HA 0.123 4.464 4.340 0.002 0.000 0.219 108 L C 0.633 177.549 176.870 0.076 0.000 1.116 108 L CA 0.886 55.760 54.840 0.057 0.000 0.844 108 L CB -0.640 41.436 42.059 0.029 0.000 0.970 108 L HN 0.390 nan 8.230 nan 0.000 0.457 109 K N 0.169 120.630 120.400 0.101 0.000 2.316 109 K HA 0.375 4.697 4.320 0.002 0.000 0.251 109 K C -0.527 176.197 176.600 0.206 0.000 0.934 109 K CA -0.657 55.700 56.287 0.116 0.000 0.802 109 K CB 1.415 33.965 32.500 0.083 0.000 1.171 109 K HN -0.192 nan 8.250 nan 0.000 0.426 110 I N 4.987 125.661 120.570 0.173 0.000 2.989 110 I HA -0.067 4.104 4.170 0.002 0.000 0.311 110 I C -0.216 176.091 176.117 0.318 0.000 1.221 110 I CA 1.325 62.747 61.300 0.203 0.000 1.449 110 I CB -0.342 37.713 38.000 0.093 0.000 1.325 110 I HN 0.641 nan 8.210 nan 0.000 0.557 111 Y N 4.161 124.573 120.300 0.188 0.000 2.677 111 Y HA 0.744 5.295 4.550 0.002 0.000 0.334 111 Y C -1.151 174.834 175.900 0.143 0.000 1.154 111 Y CA -1.690 56.503 58.100 0.155 0.000 1.070 111 Y CB 1.021 39.534 38.460 0.090 0.000 1.294 111 Y HN 0.305 nan 8.280 nan 0.000 0.475 112 K N 2.187 122.630 120.400 0.072 0.000 2.206 112 K HA 0.257 4.579 4.320 0.002 0.000 0.264 112 K C -0.922 175.666 176.600 -0.021 0.000 0.967 112 K CA -0.881 55.317 56.287 -0.148 0.000 0.844 112 K CB 1.208 33.602 32.500 -0.176 0.000 1.099 112 K HN 0.786 nan 8.250 nan 0.000 0.441 113 D N 0.777 121.100 120.400 -0.129 0.000 2.376 113 D HA -0.071 4.571 4.640 0.002 0.000 0.268 113 D C 1.151 177.445 176.300 -0.009 0.000 1.252 113 D CA -0.209 53.801 54.000 0.017 0.000 1.041 113 D CB -0.140 40.661 40.800 0.003 0.000 1.109 113 D HN 0.568 nan 8.370 nan 0.000 0.552 114 T N -3.043 111.518 114.554 0.011 0.000 2.867 114 T HA -0.138 4.213 4.350 0.002 0.000 0.268 114 T C 1.310 175.953 174.700 -0.095 0.000 1.057 114 T CA 0.979 63.067 62.100 -0.020 0.000 1.136 114 T CB -0.210 68.664 68.868 0.011 0.000 0.874 114 T HN 0.356 nan 8.240 nan 0.000 0.466 115 E N 1.696 121.797 120.200 -0.164 0.000 2.005 115 E HA 0.176 4.527 4.350 0.002 0.000 0.191 115 E C 1.995 178.314 176.600 -0.468 0.000 0.987 115 E CA 1.333 57.527 56.400 -0.343 0.000 0.814 115 E CB -0.506 28.878 29.700 -0.527 0.000 0.772 115 E HN 0.698 nan 8.360 nan 0.000 0.453 116 G N -0.400 108.065 108.800 -0.558 0.000 3.290 116 G HA2 -0.090 3.872 3.960 0.002 0.000 0.220 116 G HA3 -0.090 3.872 3.960 0.002 0.000 0.220 116 G C -0.612 173.987 174.900 -0.502 0.000 0.940 116 G CA -0.546 44.264 45.100 -0.483 0.000 0.884 116 G HN 0.021 nan 8.290 nan 0.000 0.649 117 Y N 0.694 120.860 120.300 -0.222 0.000 2.299 117 Y HA 0.645 5.197 4.550 0.002 0.000 0.326 117 Y C 0.509 176.241 175.900 -0.280 0.000 1.164 117 Y CA -1.690 56.276 58.100 -0.222 0.000 1.234 117 Y CB 0.313 38.706 38.460 -0.111 0.000 1.219 117 Y HN 0.131 nan 8.280 nan 0.000 0.497 118 Y N 1.435 121.770 120.300 0.057 0.000 2.544 118 Y HA 0.267 4.819 4.550 0.002 0.000 0.330 118 Y C 0.622 176.452 175.900 -0.117 0.000 1.136 118 Y CA 0.254 58.321 58.100 -0.055 0.000 1.417 118 Y CB 0.331 38.782 38.460 -0.014 0.000 1.229 118 Y HN 0.524 nan 8.280 nan 0.000 0.532 119 T N 4.958 119.419 114.554 -0.156 0.000 2.906 119 T HA 0.716 5.067 4.350 0.002 0.000 0.295 119 T C -1.089 173.500 174.700 -0.184 0.000 1.075 119 T CA -0.711 61.238 62.100 -0.251 0.000 1.005 119 T CB 1.934 70.510 68.868 -0.486 0.000 1.136 119 T HN 0.551 nan 8.240 nan 0.000 0.498 120 I N -0.260 120.377 120.570 0.112 0.000 3.181 120 I HA 0.578 4.750 4.170 0.002 0.000 0.311 120 I C 0.638 176.937 176.117 0.303 0.000 1.287 120 I CA 0.128 61.586 61.300 0.262 0.000 0.958 120 I CB 1.652 39.759 38.000 0.178 0.000 1.294 120 I HN 0.884 nan 8.210 nan 0.000 0.467 121 G N 4.254 113.207 108.800 0.257 0.000 2.583 121 G HA2 -0.283 3.679 3.960 0.002 0.000 0.292 121 G HA3 -0.283 3.679 3.960 0.002 0.000 0.292 121 G C -0.116 174.919 174.900 0.226 0.000 1.203 121 G CA 0.319 45.542 45.100 0.204 0.000 0.987 121 G HN 0.706 nan 8.290 nan 0.000 0.554 122 I N 2.828 123.548 120.570 0.249 0.000 2.317 122 I HA 0.442 4.613 4.170 0.002 0.000 0.286 122 I C 1.457 177.842 176.117 0.447 0.000 1.119 122 I CA 0.703 62.137 61.300 0.224 0.000 1.228 122 I CB 0.128 38.140 38.000 0.020 0.000 1.476 122 I HN 1.675 nan 8.210 nan 0.000 0.514 123 G N 3.631 112.677 108.800 0.410 0.000 2.305 123 G HA2 -0.338 3.623 3.960 0.002 0.000 0.287 123 G HA3 -0.338 3.623 3.960 0.002 0.000 0.287 123 G C 0.131 175.241 174.900 0.350 0.000 1.036 123 G CA 0.205 45.560 45.100 0.425 0.000 0.887 123 G HN 0.810 nan 8.290 nan 0.000 0.505 124 H N -0.596 118.605 119.070 0.218 0.000 2.782 124 H HA 0.526 5.083 4.556 0.002 0.000 0.285 124 H C 0.569 175.917 175.328 0.033 0.000 1.093 124 H CA -0.972 55.136 56.048 0.100 0.000 1.410 124 H CB 0.642 30.481 29.762 0.127 0.000 1.439 124 H HN 0.309 nan 8.280 nan 0.000 0.469 125 L N 5.992 126.994 121.223 -0.368 0.000 2.410 125 L HA 0.081 4.422 4.340 0.002 0.000 0.273 125 L C -0.206 176.495 176.870 -0.281 0.000 1.144 125 L CA 0.451 55.138 54.840 -0.254 0.000 0.863 125 L CB 0.242 42.157 42.059 -0.240 0.000 1.140 125 L HN 0.884 nan 8.230 nan 0.000 0.463 126 L N 2.993 124.193 121.223 -0.039 0.000 2.189 126 L HA 0.266 4.607 4.340 0.002 0.000 0.199 126 L C 0.821 177.691 176.870 -0.000 0.000 1.074 126 L CA 0.762 55.630 54.840 0.047 0.000 0.783 126 L CB -0.065 42.064 42.059 0.116 0.000 0.955 126 L HN 0.786 nan 8.230 nan 0.000 0.460 127 T N -1.990 112.569 114.554 0.008 0.000 2.775 127 T HA 0.189 4.541 4.350 0.002 0.000 0.320 127 T C -0.694 173.985 174.700 -0.035 0.000 1.597 127 T CA -0.657 61.429 62.100 -0.024 0.000 1.022 127 T CB 1.461 70.340 68.868 0.018 0.000 1.485 127 T HN -0.010 nan 8.240 nan 0.000 0.494 128 K N 1.063 121.381 120.400 -0.137 0.000 2.417 128 K HA 0.240 4.561 4.320 0.002 0.000 0.196 128 K C 0.627 177.273 176.600 0.078 0.000 1.023 128 K CA -0.131 56.034 56.287 -0.203 0.000 1.122 128 K CB 0.374 32.579 32.500 -0.491 0.000 0.850 128 K HN 0.381 nan 8.250 nan 0.000 0.521 129 S N 2.011 117.770 115.700 0.099 0.000 2.549 129 S HA 0.112 4.584 4.470 0.002 0.000 0.279 129 S C -1.564 173.167 174.600 0.219 0.000 1.321 129 S CA -1.502 56.776 58.200 0.130 0.000 1.054 129 S CB 0.732 63.989 63.200 0.095 0.000 0.899 129 S HN 0.053 nan 8.310 nan 0.000 0.497 130 P HA 0.067 nan 4.420 nan 0.000 0.236 130 P C 0.322 177.793 177.300 0.285 0.000 1.177 130 P CA 0.135 63.350 63.100 0.192 0.000 0.773 130 P CB -0.000 31.760 31.700 0.101 0.000 0.878 131 S N -0.057 115.760 115.700 0.194 0.000 2.564 131 S HA 0.159 4.631 4.470 0.002 0.000 0.278 131 S C 1.050 175.674 174.600 0.041 0.000 1.333 131 S CA -0.662 57.607 58.200 0.116 0.000 1.048 131 S CB 0.210 63.443 63.200 0.055 0.000 0.900 131 S HN -0.094 nan 8.310 nan 0.000 0.505 132 L N 5.204 126.373 121.223 -0.091 0.000 2.209 132 L HA 0.160 4.501 4.340 0.002 0.000 0.207 132 L C 1.936 178.677 176.870 -0.215 0.000 1.094 132 L CA 1.480 56.117 54.840 -0.338 0.000 0.790 132 L CB -0.707 41.186 42.059 -0.276 0.000 0.932 132 L HN 0.748 nan 8.230 nan 0.000 0.447 133 N N 0.036 118.674 118.700 -0.103 0.000 2.166 133 N HA -0.168 4.573 4.740 0.002 0.000 0.186 133 N C 1.709 177.186 175.510 -0.054 0.000 1.019 133 N CA 1.343 54.353 53.050 -0.067 0.000 0.856 133 N CB -0.064 38.402 38.487 -0.035 0.000 0.993 133 N HN 0.486 nan 8.380 nan 0.000 0.426 134 A N 1.162 123.957 122.820 -0.041 0.000 2.014 134 A HA 0.126 4.447 4.320 0.002 0.000 0.218 134 A C 2.355 179.926 177.584 -0.023 0.000 1.163 134 A CA 1.351 53.377 52.037 -0.018 0.000 0.652 134 A CB -0.359 18.645 19.000 0.007 0.000 0.808 134 A HN 0.326 nan 8.150 nan 0.000 0.449 135 A N 0.044 122.826 122.820 -0.063 0.000 1.929 135 A HA -0.079 4.243 4.320 0.002 0.000 0.216 135 A C 2.069 179.621 177.584 -0.053 0.000 1.176 135 A CA 1.565 53.564 52.037 -0.062 0.000 0.628 135 A CB -0.303 18.577 19.000 -0.200 0.000 0.816 135 A HN 0.502 nan 8.150 nan 0.000 0.444 136 K N -0.435 119.918 120.400 -0.078 0.000 2.228 136 K HA -0.020 4.301 4.320 0.002 0.000 0.202 136 K C 2.272 178.857 176.600 -0.025 0.000 1.051 136 K CA 1.016 57.273 56.287 -0.050 0.000 0.960 136 K CB -0.091 32.372 32.500 -0.061 0.000 0.743 136 K HN 0.420 nan 8.250 nan 0.000 0.458 137 S N 1.163 116.849 115.700 -0.023 0.000 2.368 137 S HA -0.117 4.354 4.470 0.002 0.000 0.224 137 S C 1.774 176.374 174.600 0.000 0.000 1.029 137 S CA 1.098 59.291 58.200 -0.011 0.000 0.988 137 S CB 0.021 63.215 63.200 -0.011 0.000 0.838 137 S HN 0.188 nan 8.310 nan 0.000 0.462 138 E N 0.745 120.950 120.200 0.008 0.000 2.152 138 E HA -0.055 4.296 4.350 0.002 0.000 0.192 138 E C 2.019 178.640 176.600 0.037 0.000 0.983 138 E CA 0.552 56.967 56.400 0.026 0.000 0.818 138 E CB -0.422 29.301 29.700 0.038 0.000 0.758 138 E HN 0.447 nan 8.360 nan 0.000 0.467 139 L N 1.764 123.004 121.223 0.028 0.000 2.027 139 L HA -0.127 4.215 4.340 0.002 0.000 0.206 139 L C 1.451 178.321 176.870 -0.000 0.000 1.074 139 L CA 1.827 56.677 54.840 0.017 0.000 0.745 139 L CB -0.362 41.705 42.059 0.014 0.000 0.898 139 L HN -0.122 nan 8.230 nan 0.000 0.433 140 D N -0.447 119.952 120.400 -0.002 0.000 2.219 140 D HA -0.198 4.443 4.640 0.002 0.000 0.205 140 D C 2.070 178.368 176.300 -0.002 0.000 0.970 140 D CA 0.990 54.987 54.000 -0.005 0.000 0.851 140 D CB -0.035 40.761 40.800 -0.006 0.000 0.943 140 D HN 0.399 nan 8.370 nan 0.000 0.488 141 K N 0.398 120.799 120.400 0.002 0.000 2.155 141 K HA 0.014 4.335 4.320 0.002 0.000 0.203 141 K C 1.852 178.455 176.600 0.005 0.000 1.052 141 K CA 0.916 57.206 56.287 0.005 0.000 0.948 141 K CB 0.135 32.640 32.500 0.009 0.000 0.728 141 K HN 0.020 nan 8.250 nan 0.000 0.448 142 A N 0.895 123.717 122.820 0.003 0.000 1.975 142 A HA -0.006 4.316 4.320 0.002 0.000 0.215 142 A C 1.869 179.441 177.584 -0.020 0.000 1.170 142 A CA 0.649 52.681 52.037 -0.008 0.000 0.656 142 A CB -0.131 18.856 19.000 -0.022 0.000 0.821 142 A HN 0.192 nan 8.150 nan 0.000 0.449 143 I N -1.300 119.258 120.570 -0.020 0.000 2.339 143 I HA 0.115 4.286 4.170 0.002 0.000 0.245 143 I C 1.766 177.878 176.117 -0.009 0.000 1.096 143 I CA 1.759 63.048 61.300 -0.019 0.000 1.408 143 I CB -1.613 36.375 38.000 -0.020 0.000 1.092 143 I HN 0.526 nan 8.210 nan 0.000 0.423 144 G N 2.215 111.012 108.800 -0.006 0.000 2.173 144 G HA2 -0.174 3.787 3.960 0.002 0.000 0.174 144 G HA3 -0.174 3.787 3.960 0.002 0.000 0.174 144 G C 0.103 175.001 174.900 -0.003 0.000 1.025 144 G CA 0.189 45.288 45.100 -0.002 0.000 0.706 144 G HN 0.664 nan 8.290 nan 0.000 0.499 145 R N -1.560 118.937 120.500 -0.005 0.000 2.828 145 R HA 0.411 4.752 4.340 0.002 0.000 0.280 145 R C -0.917 175.379 176.300 -0.007 0.000 1.020 145 R CA -0.516 55.581 56.100 -0.006 0.000 0.855 145 R CB -0.032 30.264 30.300 -0.007 0.000 1.278 145 R HN 0.138 nan 8.270 nan 0.000 0.495 146 N N 0.870 119.566 118.700 -0.007 0.000 2.508 146 N HA 0.010 4.752 4.740 0.002 0.000 0.253 146 N C 0.125 175.630 175.510 -0.008 0.000 1.145 146 N CA 0.400 53.445 53.050 -0.007 0.000 0.973 146 N CB 0.888 39.371 38.487 -0.007 0.000 1.305 146 N HN 0.731 nan 8.380 nan 0.000 0.506 147 T N 0.563 115.113 114.554 -0.008 0.000 2.951 147 T HA -0.102 4.250 4.350 0.002 0.000 0.268 147 T C 0.894 175.591 174.700 -0.006 0.000 1.073 147 T CA 0.703 62.799 62.100 -0.006 0.000 1.134 147 T CB -0.297 68.568 68.868 -0.005 0.000 0.884 147 T HN 0.775 nan 8.240 nan 0.000 0.479 148 N N 0.466 119.160 118.700 -0.009 0.000 2.725 148 N HA -0.221 4.521 4.740 0.002 0.000 0.249 148 N C 0.862 176.365 175.510 -0.011 0.000 1.103 148 N CA 0.358 53.401 53.050 -0.012 0.000 0.707 148 N CB -1.352 37.129 38.487 -0.009 0.000 1.043 148 N HN 0.925 nan 8.380 nan 0.000 0.553 149 G N -2.428 106.366 108.800 -0.009 0.000 2.213 149 G HA2 -0.237 3.725 3.960 0.002 0.000 0.236 149 G HA3 -0.237 3.725 3.960 0.002 0.000 0.236 149 G C -0.097 174.815 174.900 0.020 0.000 0.991 149 G CA 0.175 45.274 45.100 -0.001 0.000 0.629 149 G HN 0.467 nan 8.290 nan 0.000 0.517 150 V N 2.597 122.520 119.914 0.015 0.000 2.487 150 V HA 0.745 4.867 4.120 0.002 0.000 0.298 150 V C 0.514 176.616 176.094 0.013 0.000 1.028 150 V CA -0.385 61.927 62.300 0.021 0.000 0.860 150 V CB 1.609 33.442 31.823 0.016 0.000 0.991 150 V HN 0.698 nan 8.190 nan 0.000 0.427 151 I N 1.644 122.225 120.570 0.019 0.000 3.023 151 I HA 0.869 5.041 4.170 0.002 0.000 0.312 151 I C 0.520 176.638 176.117 0.001 0.000 1.056 151 I CA -0.510 60.795 61.300 0.007 0.000 1.033 151 I CB 2.409 40.415 38.000 0.011 0.000 1.233 151 I HN 0.641 nan 8.210 nan 0.000 0.462 152 T N -0.673 113.872 114.554 -0.016 0.000 2.891 152 T HA 0.296 4.648 4.350 0.002 0.000 0.294 152 T C 0.836 175.521 174.700 -0.025 0.000 1.065 152 T CA -0.334 61.749 62.100 -0.029 0.000 0.936 152 T CB 1.132 69.965 68.868 -0.058 0.000 1.415 152 T HN 0.835 nan 8.240 nan 0.000 0.572 153 K N -0.186 120.188 120.400 -0.042 0.000 2.062 153 K HA -0.080 4.241 4.320 0.002 0.000 0.205 153 K C 0.414 177.003 176.600 -0.019 0.000 1.051 153 K CA 1.806 58.079 56.287 -0.025 0.000 0.941 153 K CB -0.135 32.351 32.500 -0.023 0.000 0.719 153 K HN 0.778 nan 8.250 nan 0.000 0.440 154 D N -1.921 118.443 120.400 -0.059 0.000 3.825 154 D HA -0.183 4.458 4.640 0.002 0.000 0.207 154 D C 0.875 177.119 176.300 -0.093 0.000 0.898 154 D CA 1.903 55.788 54.000 -0.190 0.000 2.224 154 D CB -0.966 39.646 40.800 -0.314 0.000 1.182 154 D HN 0.293 nan 8.370 nan 0.000 0.500 155 E N 0.306 120.469 120.200 -0.061 0.000 2.230 155 E HA 0.238 4.589 4.350 0.002 0.000 0.192 155 E C 1.960 178.570 176.600 0.018 0.000 0.987 155 E CA 0.880 57.267 56.400 -0.021 0.000 0.841 155 E CB 0.011 29.694 29.700 -0.029 0.000 0.783 155 E HN 0.369 nan 8.360 nan 0.000 0.481 156 A N 1.298 124.141 122.820 0.038 0.000 1.929 156 A HA -0.184 4.137 4.320 0.002 0.000 0.216 156 A C 1.842 179.525 177.584 0.165 0.000 1.176 156 A CA 1.143 53.234 52.037 0.090 0.000 0.628 156 A CB -0.227 18.825 19.000 0.086 0.000 0.816 156 A HN 0.115 nan 8.150 nan 0.000 0.444 157 E N -0.315 119.969 120.200 0.140 0.000 2.106 157 E HA -0.171 4.180 4.350 0.002 0.000 0.192 157 E C 2.028 178.766 176.600 0.230 0.000 0.984 157 E CA 1.215 57.732 56.400 0.196 0.000 0.806 157 E CB -0.093 29.655 29.700 0.081 0.000 0.750 157 E HN 0.670 nan 8.360 nan 0.000 0.458 158 K N 1.179 121.668 120.400 0.148 0.000 2.002 158 K HA -0.157 4.164 4.320 0.002 0.000 0.209 158 K C 2.109 178.769 176.600 0.100 0.000 1.048 158 K CA 1.036 57.389 56.287 0.109 0.000 0.930 158 K CB -0.081 32.456 32.500 0.063 0.000 0.714 158 K HN 0.061 nan 8.250 nan 0.000 0.438 159 L N 0.296 121.566 121.223 0.077 0.000 2.046 159 L HA -0.168 4.173 4.340 0.002 0.000 0.208 159 L C 2.469 179.454 176.870 0.192 0.000 1.077 159 L CA 1.200 56.054 54.840 0.024 0.000 0.747 159 L CB -0.493 41.477 42.059 -0.149 0.000 0.896 159 L HN 0.230 nan 8.230 nan 0.000 0.432 160 F N 0.090 120.131 119.950 0.151 0.000 2.102 160 F HA -0.276 4.252 4.527 0.002 0.000 0.298 160 F C 2.493 178.426 175.800 0.222 0.000 1.105 160 F CA 1.596 59.744 58.000 0.246 0.000 1.239 160 F CB -0.532 38.607 39.000 0.231 0.000 0.991 160 F HN 0.048 nan 8.300 nan 0.000 0.474 161 C N 0.366 119.729 119.300 0.104 0.000 2.440 161 C HA -0.155 4.306 4.460 0.002 0.000 0.278 161 C C 2.693 177.665 174.990 -0.031 0.000 1.295 161 C CA 1.122 60.126 59.018 -0.024 0.000 1.738 161 C CB -1.273 26.509 27.740 0.071 0.000 1.987 161 C HN 0.556 nan 8.230 nan 0.000 0.492 162 Q N 0.426 120.239 119.800 0.022 0.000 2.170 162 Q HA -0.172 4.169 4.340 0.002 0.000 0.203 162 Q C 1.559 177.566 176.000 0.012 0.000 0.976 162 Q CA 1.353 57.167 55.803 0.019 0.000 0.858 162 Q CB -0.133 28.625 28.738 0.034 0.000 0.907 162 Q HN 0.657 nan 8.270 nan 0.000 0.433 163 D N -0.339 120.079 120.400 0.030 0.000 2.137 163 D HA -0.087 4.555 4.640 0.002 0.000 0.202 163 D C 1.959 178.246 176.300 -0.021 0.000 0.970 163 D CA 0.709 54.710 54.000 0.002 0.000 0.837 163 D CB -0.029 40.806 40.800 0.057 0.000 0.981 163 D HN 0.022 nan 8.370 nan 0.000 0.475 164 V N 1.615 121.484 119.914 -0.074 0.000 2.343 164 V HA -0.211 3.911 4.120 0.002 0.000 0.247 164 V C 1.774 177.834 176.094 -0.057 0.000 1.051 164 V CA 1.690 63.932 62.300 -0.096 0.000 1.036 164 V CB -0.364 31.294 31.823 -0.276 0.000 0.654 164 V HN 0.062 nan 8.190 nan 0.000 0.451 165 D N 0.253 120.621 120.400 -0.054 0.000 2.178 165 D HA -0.081 4.561 4.640 0.002 0.000 0.202 165 D C 2.164 178.438 176.300 -0.044 0.000 0.974 165 D CA 1.501 55.478 54.000 -0.038 0.000 0.841 165 D CB -0.214 40.573 40.800 -0.023 0.000 0.953 165 D HN 0.455 nan 8.370 nan 0.000 0.478 166 A N 0.665 123.458 122.820 -0.045 0.000 1.929 166 A HA 0.099 4.420 4.320 0.002 0.000 0.216 166 A C 2.248 179.791 177.584 -0.068 0.000 1.176 166 A CA 1.677 53.681 52.037 -0.054 0.000 0.628 166 A CB -0.423 18.541 19.000 -0.059 0.000 0.816 166 A HN 0.215 nan 8.150 nan 0.000 0.444 167 A N -0.512 122.270 122.820 -0.064 0.000 1.872 167 A HA 0.072 4.394 4.320 0.002 0.000 0.214 167 A C 2.204 179.729 177.584 -0.098 0.000 1.187 167 A CA 1.588 53.590 52.037 -0.058 0.000 0.614 167 A CB -0.868 18.138 19.000 0.010 0.000 0.826 167 A HN 0.318 nan 8.150 nan 0.000 0.442 168 V N 0.086 119.931 119.914 -0.116 0.000 2.261 168 V HA -0.264 3.857 4.120 0.002 0.000 0.246 168 V C 2.630 178.611 176.094 -0.188 0.000 1.047 168 V CA 2.290 64.464 62.300 -0.211 0.000 1.015 168 V CB -0.792 30.941 31.823 -0.151 0.000 0.642 168 V HN 0.511 nan 8.190 nan 0.000 0.446 169 R N -0.087 120.346 120.500 -0.111 0.000 2.152 169 R HA -0.094 4.248 4.340 0.002 0.000 0.232 169 R C 2.388 178.640 176.300 -0.080 0.000 1.117 169 R CA 1.236 57.287 56.100 -0.082 0.000 0.981 169 R CB -0.663 29.606 30.300 -0.052 0.000 0.870 169 R HN 0.618 nan 8.270 nan 0.000 0.451 170 G N 0.874 109.623 108.800 -0.084 0.000 2.402 170 G HA2 -0.202 3.759 3.960 0.002 0.000 0.216 170 G HA3 -0.202 3.759 3.960 0.002 0.000 0.216 170 G C 1.402 176.256 174.900 -0.078 0.000 1.162 170 G CA 0.418 45.475 45.100 -0.071 0.000 0.777 170 G HN 0.158 nan 8.290 nan 0.000 0.539 171 I N 0.351 120.848 120.570 -0.122 0.000 2.252 171 I HA -0.056 4.115 4.170 0.002 0.000 0.245 171 I C 2.515 178.561 176.117 -0.118 0.000 1.102 171 I CA 0.640 61.857 61.300 -0.138 0.000 1.385 171 I CB -0.140 37.697 38.000 -0.273 0.000 1.064 171 I HN 0.088 nan 8.210 nan 0.000 0.414 172 L N 0.155 121.292 121.223 -0.142 0.000 2.362 172 L HA -0.094 4.247 4.340 0.002 0.000 0.219 172 L C 2.034 178.880 176.870 -0.039 0.000 1.134 172 L CA 0.925 55.716 54.840 -0.081 0.000 0.807 172 L CB -0.410 41.600 42.059 -0.080 0.000 0.927 172 L HN 0.171 nan 8.230 nan 0.000 0.447 173 R N -0.336 120.139 120.500 -0.042 0.000 2.388 173 R HA 0.108 4.450 4.340 0.002 0.000 0.247 173 R C 0.240 176.529 176.300 -0.018 0.000 0.931 173 R CA -0.123 55.962 56.100 -0.025 0.000 1.082 173 R CB 0.045 30.328 30.300 -0.027 0.000 1.135 173 R HN 0.172 nan 8.270 nan 0.000 0.525 174 N N 0.069 118.759 118.700 -0.017 0.000 2.399 174 N HA 0.160 4.902 4.740 0.002 0.000 0.280 174 N C 0.077 175.591 175.510 0.006 0.000 1.008 174 N CA -0.016 53.030 53.050 -0.006 0.000 0.894 174 N CB 1.913 40.395 38.487 -0.007 0.000 1.273 174 N HN 0.011 nan 8.380 nan 0.000 0.486 175 A N 3.509 126.334 122.820 0.009 0.000 2.121 175 A HA -0.099 4.222 4.320 0.002 0.000 0.218 175 A C 1.866 179.462 177.584 0.022 0.000 1.154 175 A CA 1.261 53.307 52.037 0.015 0.000 0.679 175 A CB -0.001 19.005 19.000 0.011 0.000 0.795 175 A HN 0.670 nan 8.150 nan 0.000 0.458 176 K N -0.760 119.653 120.400 0.022 0.000 2.323 176 K HA 0.299 4.620 4.320 0.002 0.000 0.197 176 K C 1.417 178.042 176.600 0.042 0.000 1.043 176 K CA 0.636 56.941 56.287 0.029 0.000 0.997 176 K CB -0.112 32.405 32.500 0.028 0.000 0.807 176 K HN 0.431 nan 8.250 nan 0.000 0.497 177 L N -0.299 120.949 121.223 0.042 0.000 2.425 177 L HA 0.180 4.522 4.340 0.002 0.000 0.215 177 L C 2.236 179.159 176.870 0.089 0.000 1.065 177 L CA 0.272 55.148 54.840 0.059 0.000 0.842 177 L CB -0.192 41.888 42.059 0.034 0.000 1.033 177 L HN 0.058 nan 8.230 nan 0.000 0.474 178 K N 1.073 121.511 120.400 0.064 0.000 2.026 178 K HA -0.151 4.170 4.320 0.002 0.000 0.208 178 K C -0.685 175.989 176.600 0.124 0.000 1.048 178 K CA 1.560 57.899 56.287 0.087 0.000 0.929 178 K CB -0.640 31.887 32.500 0.047 0.000 0.713 178 K HN 0.142 nan 8.250 nan 0.000 0.439 179 P HA -0.075 nan 4.420 nan 0.000 0.223 179 P C 1.151 178.505 177.300 0.089 0.000 1.151 179 P CA 0.723 63.870 63.100 0.077 0.000 0.787 179 P CB 0.182 31.912 31.700 0.050 0.000 0.788 180 V N -1.418 118.560 119.914 0.107 0.000 2.346 180 V HA -0.214 3.908 4.120 0.002 0.000 0.244 180 V C 2.265 178.453 176.094 0.157 0.000 1.037 180 V CA 1.403 63.771 62.300 0.113 0.000 1.029 180 V CB -1.357 30.526 31.823 0.100 0.000 0.663 180 V HN 0.017 nan 8.190 nan 0.000 0.454 181 Y N 1.408 121.748 120.300 0.066 0.000 2.224 181 Y HA -0.233 4.318 4.550 0.002 0.000 0.289 181 Y C 2.286 178.225 175.900 0.064 0.000 1.146 181 Y CA 1.894 60.037 58.100 0.072 0.000 1.182 181 Y CB -0.164 38.331 38.460 0.058 0.000 0.983 181 Y HN 0.312 nan 8.280 nan 0.000 0.524 182 D N -0.826 119.670 120.400 0.159 0.000 2.144 182 D HA -0.161 4.480 4.640 0.002 0.000 0.200 182 D C 2.409 178.716 176.300 0.012 0.000 0.978 182 D CA 1.707 55.754 54.000 0.078 0.000 0.833 182 D CB -0.390 40.471 40.800 0.102 0.000 0.961 182 D HN 0.494 nan 8.370 nan 0.000 0.470 183 S N -0.292 115.429 115.700 0.034 0.000 2.436 183 S HA 0.005 4.476 4.470 0.002 0.000 0.228 183 S C 1.182 175.811 174.600 0.048 0.000 1.014 183 S CA -0.067 58.158 58.200 0.041 0.000 0.950 183 S CB -0.308 62.925 63.200 0.056 0.000 0.784 183 S HN 0.110 nan 8.310 nan 0.000 0.504 184 L N 3.603 124.837 121.223 0.018 0.000 2.461 184 L HA 0.202 4.544 4.340 0.002 0.000 0.272 184 L C 0.543 177.369 176.870 -0.074 0.000 1.197 184 L CA -0.514 54.335 54.840 0.016 0.000 0.836 184 L CB 0.260 42.315 42.059 -0.006 0.000 1.105 184 L HN 0.450 nan 8.230 nan 0.000 0.477 185 D N 0.649 121.013 120.400 -0.060 0.000 2.358 185 D HA -0.040 4.602 4.640 0.002 0.000 0.244 185 D C 1.014 177.227 176.300 -0.144 0.000 1.163 185 D CA -0.573 53.369 54.000 -0.096 0.000 0.945 185 D CB 1.086 41.828 40.800 -0.096 0.000 1.152 185 D HN 0.582 nan 8.370 nan 0.000 0.451 186 C N 1.134 120.365 119.300 -0.115 0.000 2.391 186 C HA -0.180 4.282 4.460 0.002 0.000 0.276 186 C C 2.728 177.668 174.990 -0.084 0.000 1.217 186 C CA 0.806 59.772 59.018 -0.086 0.000 1.766 186 C CB -0.969 26.752 27.740 -0.032 0.000 2.046 186 C HN 0.558 nan 8.230 nan 0.000 0.475 187 V N 0.482 120.298 119.914 -0.163 0.000 2.307 187 V HA -0.166 3.955 4.120 0.002 0.000 0.245 187 V C 2.623 178.487 176.094 -0.383 0.000 1.045 187 V CA 2.153 64.259 62.300 -0.322 0.000 1.024 187 V CB -0.714 30.751 31.823 -0.596 0.000 0.651 187 V HN 0.486 nan 8.190 nan 0.000 0.449 188 R N -0.401 119.888 120.500 -0.352 0.000 2.189 188 R HA -0.079 4.263 4.340 0.002 0.000 0.223 188 R C 2.478 178.672 176.300 -0.178 0.000 1.092 188 R CA 0.970 56.874 56.100 -0.328 0.000 0.989 188 R CB -0.272 29.906 30.300 -0.202 0.000 0.876 188 R HN 0.493 nan 8.270 nan 0.000 0.457 189 R N 0.174 120.590 120.500 -0.141 0.000 2.096 189 R HA -0.064 4.277 4.340 0.002 0.000 0.235 189 R C 2.285 178.630 176.300 0.075 0.000 1.127 189 R CA 1.321 57.369 56.100 -0.087 0.000 0.968 189 R CB -0.272 29.841 30.300 -0.312 0.000 0.861 189 R HN 0.180 nan 8.270 nan 0.000 0.440 190 A N 1.240 124.075 122.820 0.025 0.000 1.902 190 A HA -0.098 4.223 4.320 0.002 0.000 0.217 190 A C 2.354 179.936 177.584 -0.002 0.000 1.181 190 A CA 1.622 53.712 52.037 0.087 0.000 0.623 190 A CB -0.554 18.587 19.000 0.234 0.000 0.818 190 A HN 0.387 nan 8.150 nan 0.000 0.443 191 A N -0.754 121.935 122.820 -0.218 0.000 1.972 191 A HA -0.001 4.320 4.320 0.002 0.000 0.219 191 A C 2.100 179.574 177.584 -0.182 0.000 1.169 191 A CA 1.686 53.453 52.037 -0.451 0.000 0.635 191 A CB -0.482 17.728 19.000 -1.316 0.000 0.810 191 A HN 0.594 nan 8.150 nan 0.000 0.446 192 L N -0.140 121.128 121.223 0.075 0.000 2.072 192 L HA 0.013 4.354 4.340 0.002 0.000 0.205 192 L C 2.163 179.146 176.870 0.189 0.000 1.079 192 L CA 1.531 56.571 54.840 0.334 0.000 0.752 192 L CB -0.405 41.901 42.059 0.411 0.000 0.906 192 L HN 0.419 nan 8.230 nan 0.000 0.436 193 I N -0.262 120.415 120.570 0.179 0.000 2.286 193 I HA -0.273 3.898 4.170 0.002 0.000 0.248 193 I C 2.317 178.524 176.117 0.150 0.000 1.115 193 I CA 1.121 62.510 61.300 0.148 0.000 1.392 193 I CB -0.642 37.447 38.000 0.149 0.000 1.065 193 I HN 0.416 nan 8.210 nan 0.000 0.418 194 N N 1.587 120.354 118.700 0.113 0.000 2.069 194 N HA -0.204 4.537 4.740 0.002 0.000 0.191 194 N C 1.930 177.537 175.510 0.162 0.000 1.031 194 N CA 1.882 55.004 53.050 0.121 0.000 0.852 194 N CB -0.118 38.426 38.487 0.096 0.000 1.018 194 N HN 0.290 nan 8.380 nan 0.000 0.423 195 M N -0.163 119.481 119.600 0.074 0.000 2.117 195 M HA -0.115 4.367 4.480 0.002 0.000 0.262 195 M C 2.181 178.460 176.300 -0.035 0.000 1.065 195 M CA 1.056 56.299 55.300 -0.095 0.000 1.114 195 M CB -0.157 32.250 32.600 -0.322 0.000 1.361 195 M HN -0.064 nan 8.290 nan 0.000 0.408 196 V N -0.356 119.576 119.914 0.029 0.000 2.515 196 V HA -0.246 3.875 4.120 0.002 0.000 0.250 196 V C 2.086 178.221 176.094 0.069 0.000 1.058 196 V CA 1.639 63.958 62.300 0.031 0.000 1.064 196 V CB -0.822 31.017 31.823 0.027 0.000 0.675 196 V HN 0.344 nan 8.190 nan 0.000 0.461 197 F N 0.531 120.479 119.950 -0.003 0.000 2.186 197 F HA -0.173 4.355 4.527 0.003 0.000 0.299 197 F C 2.541 178.364 175.800 0.038 0.000 1.090 197 F CA 2.194 60.204 58.000 0.017 0.000 1.307 197 F CB -0.037 38.990 39.000 0.045 0.000 1.019 197 F HN 0.122 nan 8.300 nan 0.000 0.489 198 Q N -0.026 119.939 119.800 0.276 0.000 2.062 198 Q HA -0.128 4.214 4.340 0.002 0.000 0.196 198 Q C 1.835 177.899 176.000 0.106 0.000 0.967 198 Q CA 1.756 57.691 55.803 0.220 0.000 0.832 198 Q CB -0.005 28.889 28.738 0.261 0.000 0.899 198 Q HN 0.558 nan 8.270 nan 0.000 0.442 199 M N -2.395 117.232 119.600 0.045 0.000 2.300 199 M HA 0.418 4.900 4.480 0.002 0.000 0.313 199 M C 0.349 176.652 176.300 0.004 0.000 0.988 199 M CA 0.431 55.750 55.300 0.032 0.000 1.012 199 M CB 1.515 34.137 32.600 0.036 0.000 1.586 199 M HN 0.136 nan 8.290 nan 0.000 0.562 200 G N 2.127 110.914 108.800 -0.022 0.000 2.781 200 G HA2 -0.235 3.727 3.960 0.002 0.000 0.683 200 G HA3 -0.235 3.727 3.960 0.002 0.000 0.683 200 G C -0.058 174.830 174.900 -0.020 0.000 1.390 200 G CA 0.136 45.213 45.100 -0.038 0.000 0.850 200 G HN 0.598 nan 8.290 nan 0.000 0.557 201 E N -0.769 119.414 120.200 -0.028 0.000 2.038 201 E HA -0.159 4.193 4.350 0.002 0.000 0.195 201 E C 2.499 179.100 176.600 0.002 0.000 1.000 201 E CA 2.202 58.592 56.400 -0.017 0.000 0.803 201 E CB -0.319 29.364 29.700 -0.029 0.000 0.750 201 E HN 0.608 nan 8.360 nan 0.000 0.448 202 T N -0.085 114.467 114.554 -0.003 0.000 2.833 202 T HA -0.094 4.257 4.350 0.002 0.000 0.269 202 T C 1.659 176.371 174.700 0.020 0.000 1.054 202 T CA 1.042 63.144 62.100 0.003 0.000 1.135 202 T CB -0.489 68.374 68.868 -0.008 0.000 0.869 202 T HN 0.416 nan 8.240 nan 0.000 0.466 203 G N 1.090 109.908 108.800 0.031 0.000 2.404 203 G HA2 -0.147 3.815 3.960 0.002 0.000 0.215 203 G HA3 -0.147 3.815 3.960 0.002 0.000 0.215 203 G C 1.655 176.659 174.900 0.173 0.000 1.174 203 G CA 0.790 45.931 45.100 0.067 0.000 0.780 203 G HN 0.454 nan 8.290 nan 0.000 0.537 204 V N 1.504 121.509 119.914 0.153 0.000 2.548 204 V HA -0.018 4.104 4.120 0.002 0.000 0.249 204 V C 3.224 179.472 176.094 0.257 0.000 1.055 204 V CA 1.600 64.026 62.300 0.210 0.000 1.065 204 V CB -0.619 31.203 31.823 -0.000 0.000 0.681 204 V HN 0.446 nan 8.190 nan 0.000 0.462 205 A N 0.812 123.709 122.820 0.128 0.000 2.125 205 A HA -0.030 4.292 4.320 0.002 0.000 0.219 205 A C 2.294 179.924 177.584 0.078 0.000 1.156 205 A CA 1.513 53.602 52.037 0.087 0.000 0.671 205 A CB -0.849 18.175 19.000 0.040 0.000 0.794 205 A HN 0.538 nan 8.150 nan 0.000 0.459 206 G N -1.488 107.345 108.800 0.055 0.000 2.534 206 G HA2 0.032 3.993 3.960 0.002 0.000 0.217 206 G HA3 0.032 3.993 3.960 0.002 0.000 0.217 206 G C 0.471 175.279 174.900 -0.155 0.000 1.128 206 G CA 0.115 45.165 45.100 -0.084 0.000 0.784 206 G HN 0.428 nan 8.290 nan 0.000 0.542 207 F N 2.153 122.091 119.950 -0.021 0.000 2.733 207 F HA 0.231 4.760 4.527 0.003 0.000 0.344 207 F C 1.984 177.771 175.800 -0.021 0.000 1.179 207 F CA -0.246 57.743 58.000 -0.018 0.000 1.316 207 F CB -0.393 38.584 39.000 -0.037 0.000 1.577 207 F HN -0.093 nan 8.300 nan 0.000 0.591 208 T N -0.264 114.338 114.554 0.080 0.000 2.607 208 T HA -0.285 4.066 4.350 0.002 0.000 0.267 208 T C 1.813 176.542 174.700 0.048 0.000 1.049 208 T CA 2.207 64.338 62.100 0.050 0.000 1.162 208 T CB -0.201 68.676 68.868 0.015 0.000 0.863 208 T HN 0.381 nan 8.240 nan 0.000 0.424 209 N N 0.887 119.613 118.700 0.044 0.000 2.142 209 N HA -0.021 4.720 4.740 0.002 0.000 0.186 209 N C 2.126 177.658 175.510 0.037 0.000 1.023 209 N CA 1.131 54.200 53.050 0.032 0.000 0.852 209 N CB -0.366 38.136 38.487 0.025 0.000 0.998 209 N HN 0.208 nan 8.380 nan 0.000 0.424 210 S N 0.447 116.192 115.700 0.075 0.000 2.383 210 S HA 0.041 4.513 4.470 0.002 0.000 0.227 210 S C 1.848 176.441 174.600 -0.012 0.000 1.026 210 S CA 0.639 58.868 58.200 0.048 0.000 0.981 210 S CB -0.266 63.000 63.200 0.109 0.000 0.818 210 S HN 0.227 nan 8.310 nan 0.000 0.472 211 L N 0.886 122.116 121.223 0.012 0.000 2.141 211 L HA -0.016 4.326 4.340 0.002 0.000 0.209 211 L C 2.634 179.500 176.870 -0.007 0.000 1.094 211 L CA 0.996 55.830 54.840 -0.011 0.000 0.763 211 L CB -0.322 41.753 42.059 0.027 0.000 0.908 211 L HN 0.221 nan 8.230 nan 0.000 0.437 212 R N 0.053 120.551 120.500 -0.003 0.000 2.115 212 R HA -0.092 4.249 4.340 0.002 0.000 0.226 212 R C 2.267 178.543 176.300 -0.041 0.000 1.100 212 R CA 1.035 57.126 56.100 -0.015 0.000 0.980 212 R CB -0.018 30.276 30.300 -0.010 0.000 0.875 212 R HN 0.290 nan 8.270 nan 0.000 0.445 213 M N 0.093 119.666 119.600 -0.045 0.000 2.156 213 M HA -0.115 4.367 4.480 0.002 0.000 0.264 213 M C 2.049 178.280 176.300 -0.114 0.000 1.067 213 M CA 1.420 56.674 55.300 -0.077 0.000 1.131 213 M CB -0.062 32.508 32.600 -0.050 0.000 1.368 213 M HN 0.164 nan 8.290 nan 0.000 0.416 214 L N -0.319 120.872 121.223 -0.053 0.000 2.093 214 L HA -0.206 4.136 4.340 0.002 0.000 0.208 214 L C 2.626 179.505 176.870 0.015 0.000 1.085 214 L CA 1.242 56.112 54.840 0.050 0.000 0.755 214 L CB -0.607 41.483 42.059 0.052 0.000 0.904 214 L HN 0.418 nan 8.230 nan 0.000 0.435 215 Q N 0.082 119.872 119.800 -0.016 0.000 2.167 215 Q HA -0.206 4.136 4.340 0.002 0.000 0.202 215 Q C 1.635 177.584 176.000 -0.086 0.000 0.970 215 Q CA 1.227 57.023 55.803 -0.012 0.000 0.855 215 Q CB 0.186 28.924 28.738 -0.001 0.000 0.911 215 Q HN 0.547 nan 8.270 nan 0.000 0.438 216 Q N -0.271 119.439 119.800 -0.151 0.000 2.280 216 Q HA 0.073 4.414 4.340 0.002 0.000 0.202 216 Q C -0.483 175.296 176.000 -0.368 0.000 0.903 216 Q CA -0.027 55.659 55.803 -0.195 0.000 0.948 216 Q CB 0.512 29.163 28.738 -0.146 0.000 1.058 216 Q HN 0.195 nan 8.270 nan 0.000 0.493 217 K N 0.145 120.173 120.400 -0.620 0.000 3.130 217 K HA -0.219 4.102 4.320 0.002 0.000 0.282 217 K C -0.494 175.249 176.600 -1.429 0.000 1.145 217 K CA 0.629 56.074 56.287 -1.403 0.000 0.831 217 K CB -1.053 30.942 32.500 -0.841 0.000 1.226 217 K HN 0.278 nan 8.250 nan 0.000 0.478 218 R N 0.474 120.515 120.500 -0.765 0.000 3.268 218 R HA 0.037 4.379 4.340 0.002 0.000 0.217 218 R C 0.743 176.906 176.300 -0.229 0.000 1.568 218 R CA -0.116 55.728 56.100 -0.426 0.000 1.322 218 R CB -0.273 29.896 30.300 -0.218 0.000 1.280 218 R HN 0.293 nan 8.270 nan 0.000 0.667 219 W N 0.793 122.094 121.300 0.002 0.000 2.355 219 W HA -0.174 4.487 4.660 0.002 0.000 0.309 219 W C 1.404 177.932 176.519 0.016 0.000 1.206 219 W CA 0.119 57.474 57.345 0.016 0.000 1.284 219 W CB -0.003 29.472 29.460 0.026 0.000 1.145 219 W HN 0.382 nan 8.180 nan 0.000 0.502 220 D N 0.382 120.911 120.400 0.215 0.000 2.117 220 D HA -0.156 4.485 4.640 0.002 0.000 0.197 220 D C 1.820 178.166 176.300 0.076 0.000 0.987 220 D CA 1.432 55.507 54.000 0.125 0.000 0.829 220 D CB -0.556 40.293 40.800 0.082 0.000 0.961 220 D HN 0.331 nan 8.370 nan 0.000 0.460 221 E N 0.550 120.776 120.200 0.043 0.000 2.072 221 E HA -0.093 4.259 4.350 0.002 0.000 0.191 221 E C 2.092 178.710 176.600 0.030 0.000 0.985 221 E CA 0.891 57.301 56.400 0.018 0.000 0.801 221 E CB -0.023 29.668 29.700 -0.015 0.000 0.750 221 E HN 0.177 nan 8.360 nan 0.000 0.452 222 A N 1.488 124.335 122.820 0.046 0.000 1.930 222 A HA -0.073 4.249 4.320 0.002 0.000 0.217 222 A C 2.367 179.989 177.584 0.064 0.000 1.175 222 A CA 1.538 53.601 52.037 0.043 0.000 0.627 222 A CB -0.478 18.549 19.000 0.044 0.000 0.815 222 A HN 0.283 nan 8.150 nan 0.000 0.443 223 A N -0.480 122.402 122.820 0.102 0.000 1.877 223 A HA -0.005 4.316 4.320 0.002 0.000 0.216 223 A C 2.213 179.827 177.584 0.050 0.000 1.186 223 A CA 1.808 53.908 52.037 0.106 0.000 0.620 223 A CB -0.933 18.139 19.000 0.121 0.000 0.822 223 A HN 0.391 nan 8.150 nan 0.000 0.443 224 V N 0.865 120.796 119.914 0.029 0.000 2.358 224 V HA -0.257 3.864 4.120 0.002 0.000 0.246 224 V C 2.384 178.474 176.094 -0.007 0.000 1.047 224 V CA 2.098 64.393 62.300 -0.008 0.000 1.035 224 V CB -0.999 30.823 31.823 -0.003 0.000 0.658 224 V HN 0.702 nan 8.190 nan 0.000 0.452 225 N N 0.008 118.724 118.700 0.027 0.000 2.142 225 N HA -0.106 4.635 4.740 0.002 0.000 0.186 225 N C 1.873 177.444 175.510 0.101 0.000 1.023 225 N CA 1.187 54.268 53.050 0.051 0.000 0.852 225 N CB -0.006 38.514 38.487 0.055 0.000 0.998 225 N HN 0.398 nan 8.380 nan 0.000 0.424 226 L N 0.560 121.858 121.223 0.125 0.000 2.217 226 L HA -0.035 4.306 4.340 0.002 0.000 0.211 226 L C 2.374 179.357 176.870 0.189 0.000 1.107 226 L CA 0.644 55.627 54.840 0.239 0.000 0.783 226 L CB -0.253 41.958 42.059 0.254 0.000 0.919 226 L HN 0.168 nan 8.230 nan 0.000 0.442 227 A N -0.234 122.562 122.820 -0.040 0.000 2.168 227 A HA -0.111 4.210 4.320 0.002 0.000 0.215 227 A C 2.026 179.370 177.584 -0.400 0.000 1.152 227 A CA 0.925 52.691 52.037 -0.452 0.000 0.716 227 A CB -0.213 18.439 19.000 -0.580 0.000 0.794 227 A HN 0.317 nan 8.150 nan 0.000 0.465 228 K N 0.876 121.218 120.400 -0.098 0.000 2.444 228 K HA 0.059 4.381 4.320 0.002 0.000 0.193 228 K C 0.566 177.218 176.600 0.087 0.000 1.024 228 K CA 0.426 56.700 56.287 -0.022 0.000 1.077 228 K CB 0.160 32.661 32.500 0.001 0.000 0.833 228 K HN 0.568 nan 8.250 nan 0.000 0.517 229 S N 0.231 116.046 115.700 0.193 0.000 2.632 229 S HA 0.166 4.638 4.470 0.002 0.000 0.267 229 S C 1.062 175.837 174.600 0.291 0.000 1.276 229 S CA -0.833 57.544 58.200 0.295 0.000 0.998 229 S CB 2.040 65.581 63.200 0.567 0.000 0.953 229 S HN 0.230 nan 8.310 nan 0.000 0.547 230 R N -0.044 120.607 120.500 0.251 0.000 2.105 230 R HA -0.149 4.193 4.340 0.002 0.000 0.239 230 R C 1.992 178.472 176.300 0.299 0.000 1.135 230 R CA 1.832 58.061 56.100 0.216 0.000 0.967 230 R CB -0.529 29.863 30.300 0.154 0.000 0.861 230 R HN 0.874 nan 8.270 nan 0.000 0.442 231 W N 0.543 121.984 121.300 0.235 0.000 2.338 231 W HA -0.272 4.389 4.660 0.002 0.000 0.304 231 W C 1.754 178.399 176.519 0.210 0.000 1.212 231 W CA 1.627 59.120 57.345 0.247 0.000 1.264 231 W CB -0.767 28.912 29.460 0.366 0.000 1.142 231 W HN 0.197 nan 8.180 nan 0.000 0.512 232 Y N 1.304 121.532 120.300 -0.120 0.000 2.200 232 Y HA -0.177 4.374 4.550 0.002 0.000 0.290 232 Y C 2.339 178.131 175.900 -0.180 0.000 1.137 232 Y CA 2.639 60.534 58.100 -0.343 0.000 1.163 232 Y CB -0.884 37.468 38.460 -0.180 0.000 0.988 232 Y HN 0.029 nan 8.280 nan 0.000 0.518 233 N N -0.649 118.106 118.700 0.092 0.000 2.166 233 N HA -0.199 4.543 4.740 0.002 0.000 0.186 233 N C 1.684 177.164 175.510 -0.049 0.000 1.019 233 N CA 1.048 54.120 53.050 0.037 0.000 0.856 233 N CB -0.050 38.496 38.487 0.099 0.000 0.993 233 N HN 0.442 nan 8.380 nan 0.000 0.426 234 Q N -0.010 119.778 119.800 -0.020 0.000 2.046 234 Q HA -0.044 4.297 4.340 0.002 0.000 0.200 234 Q C 0.843 176.801 176.000 -0.070 0.000 0.975 234 Q CA 1.191 56.990 55.803 -0.007 0.000 0.836 234 Q CB -0.162 28.623 28.738 0.078 0.000 0.896 234 Q HN 0.405 nan 8.270 nan 0.000 0.428 235 T N -1.942 112.513 114.554 -0.166 0.000 3.410 235 T HA 0.283 4.635 4.350 0.002 0.000 0.328 235 T C -2.273 172.174 174.700 -0.422 0.000 1.567 235 T CA -1.624 60.352 62.100 -0.208 0.000 1.626 235 T CB 1.470 70.286 68.868 -0.086 0.000 0.939 235 T HN -0.107 nan 8.240 nan 0.000 0.656 236 P HA -0.161 nan 4.420 nan 0.000 0.213 236 P C 1.314 178.278 177.300 -0.561 0.000 1.170 236 P CA 1.324 63.956 63.100 -0.781 0.000 0.902 236 P CB 0.154 31.532 31.700 -0.538 0.000 0.789 237 N N -0.104 118.406 118.700 -0.318 0.000 2.061 237 N HA -0.192 4.549 4.740 0.002 0.000 0.193 237 N C 2.040 177.436 175.510 -0.190 0.000 1.030 237 N CA 1.239 54.162 53.050 -0.210 0.000 0.856 237 N CB -0.888 37.514 38.487 -0.141 0.000 1.023 237 N HN 0.245 nan 8.380 nan 0.000 0.424 238 R N 0.742 121.143 120.500 -0.165 0.000 2.073 238 R HA 0.051 4.392 4.340 0.002 0.000 0.229 238 R C 2.112 178.361 176.300 -0.084 0.000 1.120 238 R CA 1.206 57.267 56.100 -0.065 0.000 0.967 238 R CB -0.209 30.111 30.300 0.033 0.000 0.862 238 R HN 0.190 nan 8.270 nan 0.000 0.436 239 A N 1.453 124.066 122.820 -0.345 0.000 1.908 239 A HA -0.199 4.123 4.320 0.002 0.000 0.218 239 A C 1.983 179.457 177.584 -0.183 0.000 1.181 239 A CA 1.705 53.372 52.037 -0.616 0.000 0.627 239 A CB -0.379 17.877 19.000 -1.241 0.000 0.818 239 A HN 0.356 nan 8.150 nan 0.000 0.445 240 K N -0.617 119.702 120.400 -0.134 0.000 2.044 240 K HA -0.180 4.141 4.320 0.002 0.000 0.210 240 K C 2.338 178.947 176.600 0.014 0.000 1.049 240 K CA 1.757 58.065 56.287 0.035 0.000 0.927 240 K CB -0.236 32.256 32.500 -0.013 0.000 0.713 240 K HN 0.421 nan 8.250 nan 0.000 0.443 241 R N 0.442 120.903 120.500 -0.065 0.000 2.073 241 R HA -0.100 4.241 4.340 0.002 0.000 0.234 241 R C 2.368 178.731 176.300 0.106 0.000 1.134 241 R CA 1.338 57.357 56.100 -0.134 0.000 0.952 241 R CB -0.496 29.514 30.300 -0.484 0.000 0.850 241 R HN 0.025 nan 8.270 nan 0.000 0.433 242 V N 1.464 121.514 119.914 0.227 0.000 2.343 242 V HA -0.239 3.882 4.120 0.002 0.000 0.247 242 V C 2.282 178.541 176.094 0.275 0.000 1.051 242 V CA 1.719 64.197 62.300 0.297 0.000 1.036 242 V CB -0.397 31.733 31.823 0.512 0.000 0.654 242 V HN 0.272 nan 8.190 nan 0.000 0.451 243 I N -0.041 120.736 120.570 0.346 0.000 2.179 243 I HA -0.239 3.933 4.170 0.002 0.000 0.242 243 I C 2.559 178.811 176.117 0.224 0.000 1.088 243 I CA 1.860 63.380 61.300 0.367 0.000 1.357 243 I CB -0.648 37.517 38.000 0.274 0.000 1.051 243 I HN 0.306 nan 8.210 nan 0.000 0.409 244 T N 0.056 114.683 114.554 0.122 0.000 2.759 244 T HA -0.177 4.175 4.350 0.002 0.000 0.269 244 T C 1.870 176.566 174.700 -0.006 0.000 1.042 244 T CA 2.023 64.154 62.100 0.051 0.000 1.140 244 T CB -0.363 68.515 68.868 0.017 0.000 0.864 244 T HN 0.394 nan 8.240 nan 0.000 0.455 245 T N 1.564 116.102 114.554 -0.028 0.000 2.746 245 T HA -0.028 4.323 4.350 0.002 0.000 0.267 245 T C 1.546 176.069 174.700 -0.294 0.000 1.039 245 T CA 0.960 62.933 62.100 -0.212 0.000 1.142 245 T CB -0.461 68.260 68.868 -0.245 0.000 0.866 245 T HN 0.274 nan 8.240 nan 0.000 0.444 246 F N 1.222 121.104 119.950 -0.115 0.000 2.234 246 F HA 0.100 4.628 4.527 0.002 0.000 0.299 246 F C 2.532 178.189 175.800 -0.239 0.000 1.087 246 F CA 0.592 58.495 58.000 -0.162 0.000 1.340 246 F CB -0.330 38.675 39.000 0.008 0.000 1.031 246 F HN -0.005 nan 8.300 nan 0.000 0.500 247 R N -0.101 120.439 120.500 0.066 0.000 2.062 247 R HA -0.102 4.239 4.340 0.002 0.000 0.226 247 R C 2.176 178.404 176.300 -0.120 0.000 1.125 247 R CA 1.947 58.077 56.100 0.049 0.000 0.966 247 R CB -0.342 30.016 30.300 0.097 0.000 0.861 247 R HN 0.372 nan 8.270 nan 0.000 0.433 248 T N -4.035 110.419 114.554 -0.166 0.000 3.031 248 T HA 0.194 4.545 4.350 0.002 0.000 0.254 248 T C 1.289 175.801 174.700 -0.313 0.000 1.060 248 T CA 0.566 62.553 62.100 -0.189 0.000 1.135 248 T CB 0.418 69.214 68.868 -0.120 0.000 0.896 248 T HN 0.387 nan 8.240 nan 0.000 0.472 249 G N 1.769 110.322 108.800 -0.412 0.000 2.160 249 G HA2 -0.148 3.813 3.960 0.002 0.000 0.244 249 G HA3 -0.148 3.813 3.960 0.002 0.000 0.244 249 G C 0.184 174.804 174.900 -0.467 0.000 1.022 249 G CA 0.641 45.451 45.100 -0.484 0.000 0.741 249 G HN 1.228 nan 8.290 nan 0.000 0.508 250 T N -4.587 109.688 114.554 -0.465 0.000 2.716 250 T HA 0.627 4.978 4.350 0.002 0.000 0.286 250 T C 0.007 174.384 174.700 -0.539 0.000 1.052 250 T CA -0.548 61.276 62.100 -0.461 0.000 1.024 250 T CB 1.212 69.966 68.868 -0.189 0.000 1.349 250 T HN 0.433 nan 8.240 nan 0.000 0.525 251 W N 0.562 121.865 121.300 0.005 0.000 2.937 251 W HA 0.335 4.996 4.660 0.001 0.000 0.435 251 W C 0.539 177.111 176.519 0.087 0.000 0.912 251 W CA -0.642 56.744 57.345 0.069 0.000 2.209 251 W CB 0.171 29.654 29.460 0.038 0.000 1.144 251 W HN 0.679 nan 8.180 nan 0.000 0.762 252 D N 0.870 121.373 120.400 0.172 0.000 2.144 252 D HA -0.167 4.475 4.640 0.002 0.000 0.199 252 D C 2.219 178.569 176.300 0.085 0.000 0.984 252 D CA 1.516 55.578 54.000 0.103 0.000 0.834 252 D CB -0.310 40.510 40.800 0.034 0.000 0.955 252 D HN 0.226 nan 8.370 nan 0.000 0.465 253 A N -0.540 122.323 122.820 0.072 0.000 2.066 253 A HA -0.107 4.215 4.320 0.002 0.000 0.218 253 A C 1.227 178.686 177.584 -0.209 0.000 1.157 253 A CA 0.700 52.679 52.037 -0.096 0.000 0.670 253 A CB -0.495 18.388 19.000 -0.196 0.000 0.804 253 A HN 0.262 nan 8.150 nan 0.000 0.453 254 Y N -0.200 120.168 120.300 0.113 0.000 2.458 254 Y HA 0.261 4.813 4.550 0.003 0.000 0.256 254 Y C 1.032 176.958 175.900 0.043 0.000 1.159 254 Y CA -0.120 58.028 58.100 0.079 0.000 1.261 254 Y CB 0.287 38.811 38.460 0.106 0.000 1.119 254 Y HN 0.091 nan 8.280 nan 0.000 0.524 255 K N 0.000 120.495 120.400 0.158 0.000 2.780 255 K HA 0.000 4.321 4.320 0.002 0.000 0.191 255 K CA 0.000 56.344 56.287 0.095 0.000 0.838 255 K CB 0.000 32.558 32.500 0.097 0.000 1.064 255 K HN 0.000 nan 8.250 nan 0.000 0.543