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 3n2n_1_F DATA FIRST_RESID 36 DATA SEQUENCE SMAcYGGFDL YFILDKSGSV LHHWNEIYYF VEQLAHKFIS PQLRMSFIVF DATA SEQUENCE STRGTTLMKL TEDREQIRQG LEELQKVLPG GDTYMHEGFE RASEQIYYEN DATA SEQUENCE RQGYRTASVI IALTDGELHE DLFFYSEREA NRSRDLGAIV YAVGVKDFNE DATA SEQUENCE TQLARIADSK DHVFPVNDGF QALQGIIHSI LKKSc 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 36 S HA 0.000 nan 4.470 nan 0.000 0.327 36 S C 0.000 174.546 174.600 -0.089 0.000 1.055 36 S CA 0.000 58.170 58.200 -0.051 0.000 1.107 36 S CB 0.000 63.167 63.200 -0.055 0.000 0.593 37 M N 2.528 122.077 119.600 -0.086 0.000 2.595 37 M HA 0.222 4.712 4.480 0.018 0.000 0.248 37 M C 1.029 177.240 176.300 -0.149 0.000 1.119 37 M CA 0.420 55.658 55.300 -0.103 0.000 1.079 37 M CB -0.322 32.238 32.600 -0.068 0.000 1.472 37 M HN 0.740 nan 8.290 nan 0.000 0.501 38 A N 1.166 123.892 122.820 -0.157 0.000 2.546 38 A HA 0.159 4.490 4.320 0.018 0.000 0.243 38 A C 0.641 178.040 177.584 -0.308 0.000 1.063 38 A CA -0.648 51.285 52.037 -0.174 0.000 0.757 38 A CB -0.381 18.542 19.000 -0.127 0.000 0.991 38 A HN 0.670 nan 8.150 nan 0.000 0.503 39 c N 1.728 120.182 118.600 -0.242 0.000 2.745 39 c HA 0.477 5.058 4.570 0.018 0.000 0.387 39 c C -0.014 173.899 174.090 -0.295 0.000 1.312 39 c CA -1.082 55.077 56.329 -0.283 0.000 2.204 39 c CB -1.113 41.326 42.510 -0.118 0.000 2.686 39 c HN 0.627 nan 8.230 nan 0.000 0.705 40 Y N 1.097 121.375 120.300 -0.037 0.000 2.350 40 Y HA 0.454 5.014 4.550 0.016 0.000 0.340 40 Y C 1.454 177.359 175.900 0.008 0.000 1.006 40 Y CA 0.667 58.751 58.100 -0.026 0.000 1.166 40 Y CB 0.857 39.267 38.460 -0.083 0.000 1.168 40 Y HN 0.947 nan 8.280 nan 0.000 0.502 41 G N 2.005 110.926 108.800 0.202 0.000 2.443 41 G HA2 0.234 4.205 3.960 0.018 0.000 0.219 41 G HA3 0.234 4.205 3.960 0.018 0.000 0.219 41 G C 0.550 175.494 174.900 0.073 0.000 1.131 41 G CA 0.718 45.918 45.100 0.166 0.000 0.775 41 G HN 0.892 nan 8.290 nan 0.000 0.547 42 G N -1.589 107.275 108.800 0.106 0.000 2.690 42 G HA2 0.475 4.446 3.960 0.018 0.000 0.293 42 G HA3 0.475 4.446 3.960 0.018 0.000 0.293 42 G C -2.013 172.956 174.900 0.115 0.000 1.399 42 G CA -0.687 44.444 45.100 0.052 0.000 0.890 42 G HN 0.015 nan 8.290 nan 0.000 0.485 43 F N 1.951 121.839 119.950 -0.102 0.000 2.577 43 F HA 0.481 5.018 4.527 0.018 0.000 0.344 43 F C -1.462 174.234 175.800 -0.174 0.000 1.145 43 F CA -2.054 55.851 58.000 -0.159 0.000 0.996 43 F CB 1.845 40.751 39.000 -0.157 0.000 1.248 43 F HN 0.224 nan 8.300 nan 0.000 0.447 44 D N 6.241 126.741 120.400 0.168 0.000 2.381 44 D HA 0.306 4.956 4.640 0.018 0.000 0.235 44 D C -1.002 175.123 176.300 -0.291 0.000 1.068 44 D CA -0.178 53.715 54.000 -0.178 0.000 0.832 44 D CB 2.480 43.214 40.800 -0.109 0.000 1.101 44 D HN 0.381 nan 8.370 nan 0.000 0.515 45 L N 3.623 124.513 121.223 -0.555 0.000 2.298 45 L HA 0.363 4.713 4.340 0.018 0.000 0.284 45 L C -1.625 174.906 176.870 -0.565 0.000 1.013 45 L CA -0.662 53.880 54.840 -0.497 0.000 0.824 45 L CB 0.527 42.225 42.059 -0.602 0.000 1.221 45 L HN 0.214 nan 8.230 nan 0.000 0.418 46 Y N 5.359 125.524 120.300 -0.225 0.000 2.402 46 Y HA 0.425 4.986 4.550 0.017 0.000 0.332 46 Y C -0.549 175.254 175.900 -0.162 0.000 0.960 46 Y CA -0.410 57.618 58.100 -0.120 0.000 1.228 46 Y CB 0.717 39.141 38.460 -0.060 0.000 1.120 46 Y HN 0.404 nan 8.280 nan 0.000 0.491 47 F N 4.437 124.527 119.950 0.234 0.000 2.424 47 F HA 0.373 4.910 4.527 0.017 0.000 0.356 47 F C 0.204 176.125 175.800 0.200 0.000 1.110 47 F CA -0.372 57.769 58.000 0.236 0.000 1.161 47 F CB 0.457 39.642 39.000 0.309 0.000 1.115 47 F HN 0.276 nan 8.300 nan 0.000 0.507 48 I N 5.948 126.680 120.570 0.270 0.000 2.359 48 I HA 0.291 4.471 4.170 0.018 0.000 0.284 48 I C -0.844 175.479 176.117 0.343 0.000 1.018 48 I CA -0.383 61.044 61.300 0.212 0.000 1.173 48 I CB 0.896 38.819 38.000 -0.128 0.000 1.326 48 I HN 0.387 nan 8.210 nan 0.000 0.462 49 L N 5.363 126.788 121.223 0.337 0.000 2.325 49 L HA 0.394 4.744 4.340 0.018 0.000 0.281 49 L C -0.122 176.625 176.870 -0.205 0.000 1.004 49 L CA -0.731 54.218 54.840 0.183 0.000 0.823 49 L CB 1.651 43.851 42.059 0.235 0.000 1.236 49 L HN 0.477 nan 8.230 nan 0.000 0.415 50 D N 3.940 124.096 120.400 -0.406 0.000 2.358 50 D HA 0.020 4.671 4.640 0.018 0.000 0.258 50 D C 0.358 176.493 176.300 -0.275 0.000 1.223 50 D CA 0.099 53.553 54.000 -0.910 0.000 0.886 50 D CB 0.940 41.538 40.800 -0.336 0.000 1.120 50 D HN 0.591 nan 8.370 nan 0.000 0.482 51 K N 0.988 121.129 120.400 -0.432 0.000 2.618 51 K HA 0.201 4.532 4.320 0.018 0.000 0.207 51 K C 0.335 176.781 176.600 -0.256 0.000 1.058 51 K CA -0.766 55.320 56.287 -0.335 0.000 1.086 51 K CB 0.214 32.350 32.500 -0.606 0.000 0.827 51 K HN 0.189 nan 8.250 nan 0.000 0.481 52 S N -0.724 114.865 115.700 -0.184 0.000 2.608 52 S HA 0.241 4.722 4.470 0.018 0.000 0.261 52 S C 1.505 176.080 174.600 -0.041 0.000 1.314 52 S CA -0.230 57.925 58.200 -0.075 0.000 0.992 52 S CB 1.034 64.233 63.200 -0.002 0.000 0.935 52 S HN 0.309 nan 8.310 nan 0.000 0.564 53 G N 0.843 109.638 108.800 -0.009 0.000 2.469 53 G HA2 -0.246 3.725 3.960 0.018 0.000 0.220 53 G HA3 -0.246 3.725 3.960 0.018 0.000 0.220 53 G C 1.594 176.517 174.900 0.038 0.000 1.136 53 G CA 1.085 46.189 45.100 0.006 0.000 0.759 53 G HN 1.114 nan 8.290 nan 0.000 0.562 54 S N 0.142 115.873 115.700 0.052 0.000 2.474 54 S HA -0.022 4.459 4.470 0.018 0.000 0.235 54 S C 1.816 176.476 174.600 0.101 0.000 0.997 54 S CA 1.277 59.523 58.200 0.077 0.000 0.949 54 S CB -0.110 63.128 63.200 0.063 0.000 0.766 54 S HN 0.807 nan 8.310 nan 0.000 0.517 55 V N -1.502 118.469 119.914 0.096 0.000 3.121 55 V HA 0.457 4.588 4.120 0.018 0.000 0.344 55 V C 1.458 177.670 176.094 0.198 0.000 1.390 55 V CA -0.222 62.177 62.300 0.165 0.000 1.177 55 V CB -0.372 31.536 31.823 0.143 0.000 1.163 55 V HN 0.288 nan 8.190 nan 0.000 0.484 56 L N 1.266 122.547 121.223 0.097 0.000 1.991 56 L HA -0.194 4.157 4.340 0.018 0.000 0.221 56 L C 2.416 179.228 176.870 -0.098 0.000 1.079 56 L CA 2.367 57.170 54.840 -0.062 0.000 0.778 56 L CB -0.964 40.987 42.059 -0.178 0.000 0.893 56 L HN 0.529 nan 8.230 nan 0.000 0.437 57 H N -2.158 116.992 119.070 0.132 0.000 2.533 57 H HA 0.101 4.667 4.556 0.018 0.000 0.271 57 H C 0.652 175.933 175.328 -0.079 0.000 1.000 57 H CA 0.553 56.620 56.048 0.031 0.000 1.149 57 H CB -0.052 29.692 29.762 -0.030 0.000 1.375 57 H HN 0.604 nan 8.280 nan 0.000 0.582 58 H N -1.579 117.610 119.070 0.197 0.000 2.672 58 H HA -0.012 4.555 4.556 0.018 0.000 0.277 58 H C 1.782 177.204 175.328 0.156 0.000 1.074 58 H CA -0.349 55.792 56.048 0.156 0.000 1.173 58 H CB 0.293 30.129 29.762 0.123 0.000 1.558 58 H HN 0.399 nan 8.280 nan 0.000 0.539 59 W N 1.528 122.881 121.300 0.088 0.000 2.388 59 W HA -0.187 4.484 4.660 0.019 0.000 0.294 59 W C 0.685 177.260 176.519 0.093 0.000 1.212 59 W CA 1.086 58.457 57.345 0.044 0.000 1.271 59 W CB 0.090 29.534 29.460 -0.027 0.000 1.126 59 W HN 0.234 nan 8.180 nan 0.000 0.535 60 N N 0.904 119.662 118.700 0.097 0.000 2.104 60 N HA -0.245 4.505 4.740 0.018 0.000 0.190 60 N C 1.595 177.202 175.510 0.162 0.000 1.024 60 N CA 1.992 55.138 53.050 0.161 0.000 0.853 60 N CB -0.948 37.687 38.487 0.247 0.000 1.008 60 N HN 0.396 nan 8.380 nan 0.000 0.424 61 E N 0.440 120.690 120.200 0.083 0.000 2.058 61 E HA -0.126 4.235 4.350 0.018 0.000 0.194 61 E C 1.957 178.539 176.600 -0.029 0.000 0.997 61 E CA 0.913 57.355 56.400 0.070 0.000 0.801 61 E CB -0.047 29.720 29.700 0.111 0.000 0.746 61 E HN 0.306 nan 8.360 nan 0.000 0.450 62 I N -0.073 120.381 120.570 -0.194 0.000 2.163 62 I HA -0.275 3.906 4.170 0.018 0.000 0.240 62 I C 2.367 178.181 176.117 -0.505 0.000 1.081 62 I CA 1.365 62.444 61.300 -0.367 0.000 1.353 62 I CB -0.474 37.207 38.000 -0.532 0.000 1.054 62 I HN 0.244 nan 8.210 nan 0.000 0.407 63 Y N 0.848 120.584 120.300 -0.941 0.000 2.128 63 Y HA -0.361 4.201 4.550 0.019 0.000 0.284 63 Y C 2.393 177.904 175.900 -0.649 0.000 1.154 63 Y CA 1.818 59.364 58.100 -0.923 0.000 1.149 63 Y CB -0.510 37.328 38.460 -1.036 0.000 0.976 63 Y HN 0.075 nan 8.280 nan 0.000 0.505 64 Y N -1.299 118.713 120.300 -0.479 0.000 2.439 64 Y HA -0.191 4.369 4.550 0.017 0.000 0.292 64 Y C 2.203 177.869 175.900 -0.391 0.000 1.130 64 Y CA 1.274 59.088 58.100 -0.476 0.000 1.254 64 Y CB -0.606 37.732 38.460 -0.202 0.000 1.000 64 Y HN 0.310 nan 8.280 nan 0.000 0.554 65 F N -0.106 119.680 119.950 -0.273 0.000 2.102 65 F HA -0.246 4.291 4.527 0.016 0.000 0.298 65 F C 2.053 177.688 175.800 -0.276 0.000 1.105 65 F CA 1.489 59.380 58.000 -0.182 0.000 1.239 65 F CB -0.587 38.354 39.000 -0.098 0.000 0.991 65 F HN -0.199 nan 8.300 nan 0.000 0.474 66 V N 0.511 120.195 119.914 -0.383 0.000 2.307 66 V HA -0.288 3.842 4.120 0.018 0.000 0.245 66 V C 2.409 178.023 176.094 -0.800 0.000 1.045 66 V CA 2.273 64.111 62.300 -0.770 0.000 1.024 66 V CB -0.817 30.403 31.823 -1.004 0.000 0.651 66 V HN 0.430 nan 8.190 nan 0.000 0.449 67 E N -0.256 119.355 120.200 -0.982 0.000 2.077 67 E HA -0.277 4.084 4.350 0.018 0.000 0.193 67 E C 2.324 178.562 176.600 -0.602 0.000 0.989 67 E CA 1.489 57.329 56.400 -0.933 0.000 0.800 67 E CB -0.059 28.940 29.700 -1.169 0.000 0.746 67 E HN 0.654 nan 8.360 nan 0.000 0.452 68 Q N 0.127 119.661 119.800 -0.443 0.000 2.061 68 Q HA -0.185 4.166 4.340 0.018 0.000 0.204 68 Q C 2.469 178.438 176.000 -0.053 0.000 0.984 68 Q CA 1.487 57.104 55.803 -0.310 0.000 0.846 68 Q CB -0.059 28.333 28.738 -0.577 0.000 0.902 68 Q HN 0.366 nan 8.270 nan 0.000 0.421 69 L N -0.247 120.958 121.223 -0.029 0.000 2.027 69 L HA -0.183 4.168 4.340 0.018 0.000 0.206 69 L C 2.529 179.515 176.870 0.193 0.000 1.074 69 L CA 0.961 55.909 54.840 0.181 0.000 0.745 69 L CB -0.627 41.497 42.059 0.108 0.000 0.898 69 L HN 0.222 nan 8.230 nan 0.000 0.433 70 A N -0.562 122.256 122.820 -0.004 0.000 1.883 70 A HA -0.265 4.066 4.320 0.018 0.000 0.217 70 A C 2.003 179.652 177.584 0.107 0.000 1.186 70 A CA 1.816 53.877 52.037 0.041 0.000 0.624 70 A CB -1.039 17.915 19.000 -0.077 0.000 0.822 70 A HN 0.524 nan 8.150 nan 0.000 0.444 71 H N -1.806 117.255 119.070 -0.016 0.000 2.495 71 H HA -0.032 4.535 4.556 0.018 0.000 0.287 71 H C 2.064 177.349 175.328 -0.072 0.000 1.033 71 H CA 1.104 57.130 56.048 -0.037 0.000 1.307 71 H CB 0.252 29.978 29.762 -0.059 0.000 1.401 71 H HN 0.431 nan 8.280 nan 0.000 0.555 72 K N 0.858 121.258 120.400 0.001 0.000 2.116 72 K HA -0.028 4.303 4.320 0.018 0.000 0.203 72 K C -0.454 175.871 176.600 -0.458 0.000 1.052 72 K CA 0.815 56.935 56.287 -0.279 0.000 0.952 72 K CB 0.192 32.439 32.500 -0.422 0.000 0.729 72 K HN 0.045 nan 8.250 nan 0.000 0.446 73 F N 1.493 121.477 119.950 0.057 0.000 2.310 73 F HA 0.269 4.806 4.527 0.016 0.000 0.365 73 F C 0.661 176.473 175.800 0.019 0.000 1.080 73 F CA -0.921 57.098 58.000 0.030 0.000 1.187 73 F CB 0.566 39.565 39.000 -0.002 0.000 1.465 73 F HN -0.057 nan 8.300 nan 0.000 0.496 74 I N -1.729 118.922 120.570 0.135 0.000 3.883 74 I HA 0.226 4.407 4.170 0.018 0.000 0.326 74 I C 0.869 177.027 176.117 0.069 0.000 1.283 74 I CA -0.026 61.327 61.300 0.089 0.000 1.161 74 I CB 0.092 38.124 38.000 0.052 0.000 1.012 74 I HN 0.334 nan 8.210 nan 0.000 0.421 75 S N 2.592 118.347 115.700 0.091 0.000 2.533 75 S HA 0.240 4.720 4.470 0.018 0.000 0.282 75 S C -1.277 173.339 174.600 0.027 0.000 1.304 75 S CA -0.880 57.358 58.200 0.063 0.000 1.063 75 S CB 0.649 63.902 63.200 0.087 0.000 0.881 75 S HN 0.113 nan 8.310 nan 0.000 0.493 76 P HA -0.071 nan 4.420 nan 0.000 0.228 76 P C 0.991 178.278 177.300 -0.022 0.000 1.151 76 P CA 0.910 64.002 63.100 -0.012 0.000 0.770 76 P CB 0.065 31.759 31.700 -0.009 0.000 0.786 77 Q N -1.140 118.661 119.800 0.001 0.000 2.226 77 Q HA -0.091 4.260 4.340 0.018 0.000 0.204 77 Q C 0.622 176.621 176.000 -0.001 0.000 0.975 77 Q CA 0.532 56.344 55.803 0.015 0.000 0.866 77 Q CB -0.309 28.461 28.738 0.054 0.000 0.915 77 Q HN 0.226 nan 8.270 nan 0.000 0.440 78 L N 1.366 122.548 121.223 -0.068 0.000 2.264 78 L HA 0.232 4.583 4.340 0.018 0.000 0.289 78 L C -0.723 176.005 176.870 -0.236 0.000 1.044 78 L CA 0.032 54.718 54.840 -0.257 0.000 0.807 78 L CB 0.821 42.657 42.059 -0.372 0.000 1.192 78 L HN -0.125 nan 8.230 nan 0.000 0.425 79 R N 6.572 126.906 120.500 -0.276 0.000 2.474 79 R HA 0.733 5.084 4.340 0.018 0.000 0.295 79 R C -0.597 175.489 176.300 -0.356 0.000 0.980 79 R CA -0.645 55.302 56.100 -0.255 0.000 0.934 79 R CB 1.701 31.879 30.300 -0.203 0.000 1.101 79 R HN 0.800 nan 8.270 nan 0.000 0.469 80 M N -1.071 118.332 119.600 -0.328 0.000 2.550 80 M HA 0.542 5.033 4.480 0.018 0.000 0.292 80 M C -1.008 175.036 176.300 -0.426 0.000 1.221 80 M CA -0.766 54.317 55.300 -0.361 0.000 0.873 80 M CB 2.483 34.980 32.600 -0.172 0.000 1.727 80 M HN 0.392 nan 8.290 nan 0.000 0.459 81 S N 1.082 116.568 115.700 -0.356 0.000 2.526 81 S HA 0.843 5.324 4.470 0.018 0.000 0.293 81 S C -1.792 172.815 174.600 0.012 0.000 1.092 81 S CA -0.542 57.520 58.200 -0.229 0.000 0.980 81 S CB 1.107 64.289 63.200 -0.030 0.000 1.048 81 S HN 0.527 nan 8.310 nan 0.000 0.483 82 F N 3.789 123.834 119.950 0.157 0.000 2.402 82 F HA 0.589 5.126 4.527 0.017 0.000 0.355 82 F C 0.045 175.945 175.800 0.166 0.000 1.123 82 F CA -1.267 56.842 58.000 0.182 0.000 1.021 82 F CB 0.895 39.964 39.000 0.115 0.000 1.160 82 F HN 0.367 nan 8.300 nan 0.000 0.451 83 I N 4.283 125.086 120.570 0.388 0.000 2.433 83 I HA 0.564 4.745 4.170 0.018 0.000 0.292 83 I C -0.588 175.692 176.117 0.272 0.000 1.001 83 I CA -1.167 60.295 61.300 0.270 0.000 1.119 83 I CB 1.971 40.098 38.000 0.212 0.000 1.289 83 I HN 0.372 nan 8.210 nan 0.000 0.438 84 V N 3.636 123.676 119.914 0.211 0.000 2.769 84 V HA 0.760 4.890 4.120 0.018 0.000 0.312 84 V C -0.859 175.351 176.094 0.193 0.000 1.058 84 V CA -0.705 61.686 62.300 0.151 0.000 0.952 84 V CB 1.645 33.495 31.823 0.045 0.000 1.019 84 V HN 0.643 nan 8.190 nan 0.000 0.445 85 F N 1.916 121.894 119.950 0.046 0.000 2.608 85 F HA 0.938 5.475 4.527 0.017 0.000 0.309 85 F C 0.041 175.853 175.800 0.019 0.000 1.103 85 F CA 0.224 58.238 58.000 0.023 0.000 0.954 85 F CB 1.437 40.458 39.000 0.035 0.000 1.267 85 F HN 0.834 nan 8.300 nan 0.000 0.444 86 S N 0.627 116.413 115.700 0.144 0.000 4.055 86 S HA 0.208 4.689 4.470 0.018 0.000 0.180 86 S C 0.955 175.669 174.600 0.191 0.000 1.191 86 S CA 0.456 58.725 58.200 0.116 0.000 1.195 86 S CB 0.244 63.423 63.200 -0.036 0.000 1.932 86 S HN 0.603 nan 8.310 nan 0.000 0.781 87 T N 2.477 117.060 114.554 0.049 0.000 2.759 87 T HA 0.143 4.503 4.350 0.018 0.000 0.269 87 T C 0.745 175.309 174.700 -0.226 0.000 1.042 87 T CA 1.284 63.330 62.100 -0.091 0.000 1.140 87 T CB -0.336 68.468 68.868 -0.106 0.000 0.864 87 T HN 0.372 nan 8.240 nan 0.000 0.455 88 R N -0.627 119.824 120.500 -0.081 0.000 2.888 88 R HA 0.601 4.952 4.340 0.018 0.000 0.264 88 R C -0.337 175.990 176.300 0.045 0.000 1.045 88 R CA -0.885 55.175 56.100 -0.067 0.000 0.962 88 R CB 1.733 31.983 30.300 -0.082 0.000 1.210 88 R HN 0.202 nan 8.270 nan 0.000 0.479 89 G N 0.267 109.084 108.800 0.030 0.000 2.372 89 G HA2 0.530 4.501 3.960 0.018 0.000 0.323 89 G HA3 0.530 4.501 3.960 0.018 0.000 0.323 89 G C -0.901 174.030 174.900 0.052 0.000 1.152 89 G CA -0.167 44.984 45.100 0.085 0.000 0.906 89 G HN 0.359 nan 8.290 nan 0.000 0.460 90 T N 0.639 115.240 114.554 0.078 0.000 2.952 90 T HA 0.401 4.761 4.350 0.018 0.000 0.305 90 T C -0.171 174.580 174.700 0.085 0.000 1.064 90 T CA -0.480 61.654 62.100 0.056 0.000 1.008 90 T CB 1.786 70.674 68.868 0.033 0.000 1.078 90 T HN 0.362 nan 8.240 nan 0.000 0.459 91 T N 3.309 117.908 114.554 0.075 0.000 2.776 91 T HA 0.185 4.546 4.350 0.018 0.000 0.292 91 T C 1.498 176.254 174.700 0.094 0.000 0.921 91 T CA -0.328 61.830 62.100 0.097 0.000 1.038 91 T CB 0.203 69.118 68.868 0.079 0.000 0.910 91 T HN 0.503 nan 8.240 nan 0.000 0.536 92 L N 3.540 124.844 121.223 0.135 0.000 2.109 92 L HA 0.345 4.696 4.340 0.018 0.000 0.207 92 L C 0.779 177.732 176.870 0.137 0.000 1.086 92 L CA 1.119 56.040 54.840 0.136 0.000 0.760 92 L CB 0.128 42.294 42.059 0.177 0.000 0.910 92 L HN 0.544 nan 8.230 nan 0.000 0.437 93 M N 0.819 120.507 119.600 0.146 0.000 2.183 93 M HA 0.297 4.788 4.480 0.018 0.000 0.277 93 M C -1.222 175.073 176.300 -0.009 0.000 0.995 93 M CA -0.743 54.587 55.300 0.050 0.000 0.969 93 M CB 1.312 33.917 32.600 0.010 0.000 1.659 93 M HN -0.158 nan 8.290 nan 0.000 0.462 94 K N 2.735 123.128 120.400 -0.012 0.000 2.319 94 K HA 0.153 4.484 4.320 0.018 0.000 0.265 94 K C -0.317 176.245 176.600 -0.063 0.000 1.000 94 K CA -0.491 55.790 56.287 -0.010 0.000 0.943 94 K CB 0.625 33.117 32.500 -0.013 0.000 0.950 94 K HN 0.722 nan 8.250 nan 0.000 0.485 95 L N 1.727 122.926 121.223 -0.039 0.000 2.640 95 L HA -0.071 4.280 4.340 0.018 0.000 0.280 95 L C 0.187 176.995 176.870 -0.105 0.000 1.229 95 L CA 1.507 56.277 54.840 -0.117 0.000 0.919 95 L CB -0.003 42.017 42.059 -0.066 0.000 1.168 95 L HN 0.703 nan 8.230 nan 0.000 0.496 96 T N 2.914 117.372 114.554 -0.159 0.000 2.942 96 T HA 0.327 4.688 4.350 0.018 0.000 0.327 96 T C 0.336 174.957 174.700 -0.131 0.000 1.360 96 T CA 0.039 62.068 62.100 -0.119 0.000 1.055 96 T CB 1.123 69.930 68.868 -0.102 0.000 1.261 96 T HN 0.818 nan 8.240 nan 0.000 0.485 97 E N 1.629 121.774 120.200 -0.092 0.000 2.447 97 E HA 0.133 4.494 4.350 0.018 0.000 0.195 97 E C -0.000 176.567 176.600 -0.055 0.000 1.028 97 E CA -0.188 56.164 56.400 -0.080 0.000 0.876 97 E CB 0.183 29.845 29.700 -0.063 0.000 0.885 97 E HN 0.528 nan 8.360 nan 0.000 0.500 98 D N 0.669 121.039 120.400 -0.050 0.000 2.358 98 D HA 0.056 4.707 4.640 0.018 0.000 0.258 98 D C 0.667 176.955 176.300 -0.020 0.000 1.223 98 D CA -0.192 53.791 54.000 -0.029 0.000 0.886 98 D CB 0.840 41.626 40.800 -0.024 0.000 1.120 98 D HN -0.102 nan 8.370 nan 0.000 0.482 99 R N 2.115 122.613 120.500 -0.003 0.000 2.189 99 R HA -0.028 4.323 4.340 0.018 0.000 0.218 99 R C 1.513 177.832 176.300 0.031 0.000 1.074 99 R CA 0.779 56.890 56.100 0.018 0.000 0.991 99 R CB 0.029 30.345 30.300 0.027 0.000 0.883 99 R HN 0.513 nan 8.270 nan 0.000 0.457 100 E N 0.119 120.331 120.200 0.020 0.000 2.072 100 E HA -0.137 4.224 4.350 0.018 0.000 0.191 100 E C 1.766 178.383 176.600 0.030 0.000 0.985 100 E CA 0.847 57.263 56.400 0.025 0.000 0.801 100 E CB 0.100 29.810 29.700 0.016 0.000 0.750 100 E HN 0.299 nan 8.360 nan 0.000 0.452 101 Q N 0.329 120.137 119.800 0.013 0.000 2.084 101 Q HA -0.068 4.282 4.340 0.018 0.000 0.202 101 Q C 2.449 178.464 176.000 0.025 0.000 0.978 101 Q CA 0.773 56.582 55.803 0.009 0.000 0.844 101 Q CB -0.324 28.402 28.738 -0.020 0.000 0.898 101 Q HN 0.370 nan 8.270 nan 0.000 0.426 102 I N 0.418 120.997 120.570 0.015 0.000 2.226 102 I HA -0.281 3.900 4.170 0.018 0.000 0.245 102 I C 2.726 178.949 176.117 0.175 0.000 1.100 102 I CA 1.059 62.395 61.300 0.061 0.000 1.374 102 I CB -0.288 37.730 38.000 0.029 0.000 1.057 102 I HN 0.166 nan 8.210 nan 0.000 0.413 103 R N 0.959 121.537 120.500 0.130 0.000 2.083 103 R HA -0.247 4.103 4.340 0.018 0.000 0.237 103 R C 2.259 178.636 176.300 0.128 0.000 1.137 103 R CA 1.915 58.099 56.100 0.140 0.000 0.951 103 R CB -0.201 30.159 30.300 0.099 0.000 0.851 103 R HN 0.438 nan 8.270 nan 0.000 0.434 104 Q N -0.940 118.921 119.800 0.102 0.000 2.119 104 Q HA -0.067 4.284 4.340 0.018 0.000 0.201 104 Q C 2.110 178.182 176.000 0.121 0.000 0.972 104 Q CA 1.313 57.168 55.803 0.087 0.000 0.847 104 Q CB -0.139 28.635 28.738 0.059 0.000 0.903 104 Q HN 0.574 nan 8.270 nan 0.000 0.433 105 G N 1.072 109.988 108.800 0.193 0.000 2.421 105 G HA2 -0.236 3.735 3.960 0.018 0.000 0.216 105 G HA3 -0.236 3.735 3.960 0.018 0.000 0.216 105 G C 1.400 176.467 174.900 0.278 0.000 1.171 105 G CA 0.567 45.866 45.100 0.332 0.000 0.775 105 G HN 0.172 nan 8.290 nan 0.000 0.543 106 L N 0.072 121.450 121.223 0.258 0.000 2.046 106 L HA -0.087 4.263 4.340 0.018 0.000 0.208 106 L C 2.916 179.824 176.870 0.064 0.000 1.077 106 L CA 1.392 56.297 54.840 0.108 0.000 0.747 106 L CB -0.443 41.678 42.059 0.103 0.000 0.896 106 L HN 0.296 nan 8.230 nan 0.000 0.432 107 E N -0.023 120.211 120.200 0.056 0.000 2.085 107 E HA -0.252 4.109 4.350 0.018 0.000 0.194 107 E C 2.092 178.662 176.600 -0.050 0.000 0.994 107 E CA 1.411 57.806 56.400 -0.007 0.000 0.801 107 E CB -0.035 29.678 29.700 0.022 0.000 0.743 107 E HN 0.530 nan 8.360 nan 0.000 0.453 108 E N 0.537 120.735 120.200 -0.003 0.000 2.106 108 E HA -0.137 4.223 4.350 0.018 0.000 0.192 108 E C 2.165 178.743 176.600 -0.036 0.000 0.984 108 E CA 0.581 56.974 56.400 -0.012 0.000 0.806 108 E CB -0.010 29.710 29.700 0.034 0.000 0.750 108 E HN 0.220 nan 8.360 nan 0.000 0.458 109 L N 0.905 122.115 121.223 -0.022 0.000 2.083 109 L HA -0.252 4.098 4.340 0.018 0.000 0.209 109 L C 2.500 179.321 176.870 -0.081 0.000 1.083 109 L CA 1.241 56.106 54.840 0.041 0.000 0.752 109 L CB -0.336 41.751 42.059 0.046 0.000 0.899 109 L HN 0.191 nan 8.230 nan 0.000 0.433 110 Q N 0.094 119.585 119.800 -0.515 0.000 2.112 110 Q HA -0.252 4.099 4.340 0.018 0.000 0.206 110 Q C 1.732 177.594 176.000 -0.231 0.000 0.987 110 Q CA 1.675 57.059 55.803 -0.699 0.000 0.858 110 Q CB -0.050 28.336 28.738 -0.588 0.000 0.905 110 Q HN 0.457 nan 8.270 nan 0.000 0.420 111 K N 0.082 120.385 120.400 -0.162 0.000 2.404 111 K HA 0.134 4.465 4.320 0.018 0.000 0.194 111 K C -0.213 176.278 176.600 -0.180 0.000 1.023 111 K CA -0.199 56.009 56.287 -0.131 0.000 1.094 111 K CB 0.617 33.054 32.500 -0.105 0.000 0.841 111 K HN -0.036 nan 8.250 nan 0.000 0.523 112 V N 2.465 122.231 119.914 -0.247 0.000 2.617 112 V HA -0.063 4.067 4.120 0.018 0.000 0.304 112 V C 0.237 175.969 176.094 -0.602 0.000 1.040 112 V CA 0.449 62.440 62.300 -0.514 0.000 1.149 112 V CB 0.289 31.566 31.823 -0.911 0.000 0.914 112 V HN 0.214 nan 8.190 nan 0.000 0.487 113 L N 7.971 128.916 121.223 -0.464 0.000 2.283 113 L HA 0.405 4.756 4.340 0.018 0.000 0.281 113 L C -2.178 174.462 176.870 -0.385 0.000 1.033 113 L CA -1.638 52.987 54.840 -0.359 0.000 0.848 113 L CB 1.167 43.092 42.059 -0.222 0.000 1.226 113 L HN 0.490 nan 8.230 nan 0.000 0.429 114 P HA 0.426 nan 4.420 nan 0.000 0.269 114 P C 0.036 177.216 177.300 -0.200 0.000 1.209 114 P CA -0.151 62.750 63.100 -0.330 0.000 0.776 114 P CB 1.085 32.643 31.700 -0.236 0.000 0.876 115 G N -0.624 108.084 108.800 -0.153 0.000 2.340 115 G HA2 0.551 4.522 3.960 0.018 0.000 0.300 115 G HA3 0.551 4.522 3.960 0.018 0.000 0.300 115 G C -0.597 174.267 174.900 -0.061 0.000 1.488 115 G CA 0.484 45.531 45.100 -0.088 0.000 0.878 115 G HN 0.827 nan 8.290 nan 0.000 0.618 116 G N -0.287 108.503 108.800 -0.017 0.000 2.660 116 G HA2 0.206 4.176 3.960 0.018 0.000 0.247 116 G HA3 0.206 4.176 3.960 0.018 0.000 0.247 116 G C -0.336 174.603 174.900 0.064 0.000 1.328 116 G CA 0.147 45.255 45.100 0.014 0.000 0.884 116 G HN 0.954 nan 8.290 nan 0.000 0.531 117 D N -0.622 119.850 120.400 0.120 0.000 2.398 117 D HA 0.489 5.140 4.640 0.018 0.000 0.264 117 D C 0.515 176.968 176.300 0.256 0.000 1.263 117 D CA 0.638 54.773 54.000 0.224 0.000 1.037 117 D CB 0.327 41.371 40.800 0.407 0.000 1.101 117 D HN 0.414 nan 8.370 nan 0.000 0.551 118 T N 0.819 115.547 114.554 0.289 0.000 3.390 118 T HA 0.161 4.522 4.350 0.018 0.000 0.351 118 T C -0.519 174.359 174.700 0.297 0.000 1.759 118 T CA -0.386 61.897 62.100 0.304 0.000 1.561 118 T CB -0.534 68.417 68.868 0.139 0.000 1.011 118 T HN 0.179 nan 8.240 nan 0.000 0.689 119 Y N 2.370 122.788 120.300 0.197 0.000 2.767 119 Y HA 0.311 4.872 4.550 0.018 0.000 0.354 119 Y C 1.575 177.370 175.900 -0.175 0.000 1.292 119 Y CA -1.065 57.083 58.100 0.080 0.000 1.749 119 Y CB -0.109 38.365 38.460 0.023 0.000 1.841 119 Y HN 0.529 nan 8.280 nan 0.000 0.454 120 M N 0.678 120.117 119.600 -0.268 0.000 2.202 120 M HA -0.245 4.246 4.480 0.018 0.000 0.262 120 M C 2.586 178.661 176.300 -0.375 0.000 1.063 120 M CA 1.778 56.518 55.300 -0.933 0.000 1.097 120 M CB -0.184 31.995 32.600 -0.702 0.000 1.382 120 M HN 0.736 nan 8.290 nan 0.000 0.413 121 H N -0.786 118.222 119.070 -0.103 0.000 2.422 121 H HA -0.166 4.400 4.556 0.018 0.000 0.298 121 H C 1.302 176.665 175.328 0.058 0.000 1.098 121 H CA 1.841 57.902 56.048 0.022 0.000 1.315 121 H CB -0.839 28.956 29.762 0.055 0.000 1.382 121 H HN 0.569 nan 8.280 nan 0.000 0.523 122 E N 0.721 120.583 120.200 -0.563 0.000 2.150 122 E HA -0.063 4.298 4.350 0.018 0.000 0.193 122 E C 2.592 179.128 176.600 -0.106 0.000 0.985 122 E CA 0.637 56.858 56.400 -0.297 0.000 0.814 122 E CB -0.174 29.359 29.700 -0.278 0.000 0.752 122 E HN 0.691 nan 8.360 nan 0.000 0.466 123 G N 0.803 109.513 108.800 -0.149 0.000 2.440 123 G HA2 -0.250 3.721 3.960 0.018 0.000 0.218 123 G HA3 -0.250 3.721 3.960 0.018 0.000 0.218 123 G C 1.275 176.089 174.900 -0.144 0.000 1.154 123 G CA 0.464 45.499 45.100 -0.108 0.000 0.767 123 G HN 0.145 nan 8.290 nan 0.000 0.552 124 F N 1.022 120.899 119.950 -0.120 0.000 2.186 124 F HA 0.061 4.598 4.527 0.017 0.000 0.299 124 F C 2.754 178.517 175.800 -0.061 0.000 1.090 124 F CA 1.425 59.378 58.000 -0.077 0.000 1.307 124 F CB -0.117 38.838 39.000 -0.075 0.000 1.019 124 F HN 0.186 nan 8.300 nan 0.000 0.489 125 E N -0.147 120.122 120.200 0.115 0.000 2.085 125 E HA -0.220 4.141 4.350 0.018 0.000 0.194 125 E C 2.318 178.928 176.600 0.017 0.000 0.994 125 E CA 0.935 57.367 56.400 0.054 0.000 0.801 125 E CB -0.074 29.649 29.700 0.038 0.000 0.743 125 E HN 0.206 nan 8.360 nan 0.000 0.453 126 R N 0.199 120.702 120.500 0.006 0.000 2.096 126 R HA -0.064 4.287 4.340 0.018 0.000 0.235 126 R C 2.151 178.446 176.300 -0.008 0.000 1.127 126 R CA 1.191 57.299 56.100 0.013 0.000 0.968 126 R CB -0.762 29.560 30.300 0.036 0.000 0.861 126 R HN 0.178 nan 8.270 nan 0.000 0.440 127 A N 0.570 123.343 122.820 -0.078 0.000 1.873 127 A HA -0.092 4.239 4.320 0.018 0.000 0.215 127 A C 2.405 179.823 177.584 -0.278 0.000 1.186 127 A CA 1.677 53.557 52.037 -0.261 0.000 0.616 127 A CB -0.543 18.244 19.000 -0.355 0.000 0.823 127 A HN 0.261 nan 8.150 nan 0.000 0.442 128 S N -0.161 115.472 115.700 -0.113 0.000 2.383 128 S HA -0.185 4.296 4.470 0.018 0.000 0.229 128 S C 1.821 176.438 174.600 0.029 0.000 1.030 128 S CA 1.623 59.799 58.200 -0.039 0.000 1.002 128 S CB -0.326 62.885 63.200 0.018 0.000 0.829 128 S HN 0.688 nan 8.310 nan 0.000 0.467 129 E N 1.012 121.231 120.200 0.032 0.000 2.085 129 E HA -0.189 4.172 4.350 0.018 0.000 0.194 129 E C 2.397 179.101 176.600 0.173 0.000 0.994 129 E CA 1.147 57.598 56.400 0.084 0.000 0.801 129 E CB -0.130 29.598 29.700 0.046 0.000 0.743 129 E HN 0.573 nan 8.360 nan 0.000 0.453 130 Q N 0.199 120.075 119.800 0.128 0.000 2.079 130 Q HA -0.118 4.233 4.340 0.018 0.000 0.200 130 Q C 2.347 178.504 176.000 0.261 0.000 0.974 130 Q CA 0.979 56.919 55.803 0.228 0.000 0.840 130 Q CB -0.084 28.823 28.738 0.282 0.000 0.898 130 Q HN 0.335 nan 8.270 nan 0.000 0.430 131 I N -0.016 120.601 120.570 0.079 0.000 2.163 131 I HA -0.322 3.858 4.170 0.018 0.000 0.243 131 I C 2.340 178.540 176.117 0.139 0.000 1.085 131 I CA 1.428 62.774 61.300 0.077 0.000 1.347 131 I CB -0.388 37.567 38.000 -0.075 0.000 1.044 131 I HN 0.213 nan 8.210 nan 0.000 0.408 132 Y N 0.801 121.135 120.300 0.056 0.000 2.128 132 Y HA -0.392 4.169 4.550 0.018 0.000 0.284 132 Y C 2.631 178.587 175.900 0.093 0.000 1.154 132 Y CA 1.963 60.101 58.100 0.064 0.000 1.149 132 Y CB -0.643 37.853 38.460 0.060 0.000 0.976 132 Y HN 0.247 nan 8.280 nan 0.000 0.505 133 Y N 1.210 121.580 120.300 0.115 0.000 2.145 133 Y HA -0.214 4.347 4.550 0.018 0.000 0.286 133 Y C 2.217 178.107 175.900 -0.016 0.000 1.145 133 Y CA 2.185 60.305 58.100 0.033 0.000 1.148 133 Y CB -0.509 38.019 38.460 0.113 0.000 0.981 133 Y HN 0.131 nan 8.280 nan 0.000 0.507 134 E N 0.486 120.596 120.200 -0.150 0.000 2.110 134 E HA -0.196 4.165 4.350 0.018 0.000 0.193 134 E C 1.840 178.333 176.600 -0.178 0.000 0.988 134 E CA 1.129 57.404 56.400 -0.207 0.000 0.804 134 E CB -0.546 29.197 29.700 0.070 0.000 0.745 134 E HN 0.558 nan 8.360 nan 0.000 0.458 135 N N 1.140 119.758 118.700 -0.136 0.000 2.137 135 N HA -0.164 4.586 4.740 0.018 0.000 0.190 135 N C 1.710 177.102 175.510 -0.196 0.000 1.017 135 N CA 0.919 53.889 53.050 -0.133 0.000 0.859 135 N CB -0.348 38.056 38.487 -0.138 0.000 1.002 135 N HN 0.169 nan 8.380 nan 0.000 0.428 136 R N 0.101 120.414 120.500 -0.311 0.000 2.241 136 R HA -0.025 4.325 4.340 0.018 0.000 0.224 136 R C 1.539 177.716 176.300 -0.206 0.000 1.101 136 R CA 0.657 56.589 56.100 -0.279 0.000 0.995 136 R CB 0.016 30.125 30.300 -0.318 0.000 0.870 136 R HN 0.174 nan 8.270 nan 0.000 0.463 137 Q N -0.712 118.970 119.800 -0.197 0.000 2.311 137 Q HA 0.085 4.436 4.340 0.018 0.000 0.203 137 Q C 1.151 177.095 176.000 -0.093 0.000 0.954 137 Q CA 1.110 56.863 55.803 -0.084 0.000 0.885 137 Q CB 0.330 29.086 28.738 0.030 0.000 0.963 137 Q HN 0.481 nan 8.270 nan 0.000 0.471 138 G N -1.063 107.679 108.800 -0.097 0.000 2.143 138 G HA2 -0.310 3.660 3.960 0.018 0.000 0.248 138 G HA3 -0.310 3.660 3.960 0.018 0.000 0.248 138 G C -0.409 174.382 174.900 -0.181 0.000 0.991 138 G CA 0.097 45.110 45.100 -0.145 0.000 0.689 138 G HN 0.293 nan 8.290 nan 0.000 0.522 139 Y N -0.319 119.960 120.300 -0.035 0.000 2.307 139 Y HA 0.504 5.064 4.550 0.017 0.000 0.324 139 Y C 1.195 177.106 175.900 0.018 0.000 1.238 139 Y CA -0.565 57.532 58.100 -0.005 0.000 1.280 139 Y CB 0.704 39.165 38.460 0.002 0.000 1.248 139 Y HN 0.193 nan 8.280 nan 0.000 0.508 140 R N 1.869 122.491 120.500 0.205 0.000 2.242 140 R HA 0.265 4.616 4.340 0.018 0.000 0.334 140 R C -1.256 175.189 176.300 0.242 0.000 1.071 140 R CA 0.130 56.336 56.100 0.178 0.000 0.922 140 R CB -0.122 30.255 30.300 0.129 0.000 1.023 140 R HN 0.705 nan 8.270 nan 0.000 0.458 141 T N 3.120 117.793 114.554 0.199 0.000 2.841 141 T HA 0.417 4.778 4.350 0.018 0.000 0.283 141 T C -0.591 174.103 174.700 -0.010 0.000 1.000 141 T CA -0.619 61.557 62.100 0.126 0.000 0.977 141 T CB 1.805 70.737 68.868 0.107 0.000 0.979 141 T HN 0.649 nan 8.240 nan 0.000 0.446 142 A N 2.683 125.286 122.820 -0.363 0.000 2.457 142 A HA 0.509 4.840 4.320 0.018 0.000 0.298 142 A C 0.445 177.958 177.584 -0.119 0.000 1.288 142 A CA -0.388 51.282 52.037 -0.611 0.000 0.956 142 A CB -0.245 17.917 19.000 -1.397 0.000 1.135 142 A HN 0.657 nan 8.150 nan 0.000 0.535 143 S N 1.962 117.672 115.700 0.017 0.000 2.404 143 S HA 0.436 4.916 4.470 0.018 0.000 0.309 143 S C -0.172 174.549 174.600 0.201 0.000 1.076 143 S CA -0.391 57.924 58.200 0.192 0.000 1.095 143 S CB 0.683 64.004 63.200 0.202 0.000 0.972 143 S HN 0.506 nan 8.310 nan 0.000 0.484 144 V N 5.477 125.556 119.914 0.274 0.000 2.448 144 V HA 0.481 4.611 4.120 0.018 0.000 0.295 144 V C -0.177 176.071 176.094 0.257 0.000 1.025 144 V CA -0.653 61.805 62.300 0.263 0.000 0.859 144 V CB 1.497 33.500 31.823 0.300 0.000 0.988 144 V HN 0.749 nan 8.190 nan 0.000 0.431 145 I N 5.601 126.312 120.570 0.235 0.000 2.359 145 I HA 0.483 4.664 4.170 0.018 0.000 0.294 145 I C -0.540 175.688 176.117 0.186 0.000 0.987 145 I CA -0.313 61.084 61.300 0.162 0.000 1.225 145 I CB 1.575 39.639 38.000 0.107 0.000 1.366 145 I HN 0.446 nan 8.210 nan 0.000 0.466 146 I N 6.220 126.826 120.570 0.060 0.000 2.382 146 I HA 0.454 4.634 4.170 0.018 0.000 0.285 146 I C 0.027 176.239 176.117 0.158 0.000 1.007 146 I CA -0.471 60.918 61.300 0.150 0.000 1.142 146 I CB 1.599 39.660 38.000 0.102 0.000 1.289 146 I HN 0.558 nan 8.210 nan 0.000 0.453 147 A N 7.995 130.917 122.820 0.171 0.000 2.249 147 A HA 0.672 5.003 4.320 0.018 0.000 0.314 147 A C -0.582 177.081 177.584 0.132 0.000 1.290 147 A CA -0.451 51.679 52.037 0.155 0.000 0.893 147 A CB 0.595 19.711 19.000 0.192 0.000 1.165 147 A HN 0.598 nan 8.150 nan 0.000 0.530 148 L N 2.750 124.049 121.223 0.126 0.000 2.265 148 L HA 0.656 5.007 4.340 0.018 0.000 0.289 148 L C 0.320 177.226 176.870 0.060 0.000 1.033 148 L CA 0.273 55.113 54.840 0.000 0.000 0.814 148 L CB 0.797 42.813 42.059 -0.073 0.000 1.203 148 L HN 0.876 nan 8.230 nan 0.000 0.423 149 T N 0.438 114.997 114.554 0.008 0.000 2.786 149 T HA 0.191 4.551 4.350 0.018 0.000 0.316 149 T C -0.014 174.678 174.700 -0.013 0.000 1.503 149 T CA -0.483 61.652 62.100 0.059 0.000 1.019 149 T CB 1.434 70.423 68.868 0.200 0.000 1.415 149 T HN 0.680 nan 8.240 nan 0.000 0.496 150 D N 0.439 120.854 120.400 0.026 0.000 2.349 150 D HA 0.232 4.882 4.640 0.018 0.000 0.215 150 D C 1.554 177.921 176.300 0.112 0.000 1.016 150 D CA 0.992 55.020 54.000 0.048 0.000 0.870 150 D CB -0.487 40.329 40.800 0.027 0.000 0.917 150 D HN 1.230 nan 8.370 nan 0.000 0.524 151 G N 0.478 109.325 108.800 0.080 0.000 2.166 151 G HA2 -0.350 3.621 3.960 0.018 0.000 0.260 151 G HA3 -0.350 3.621 3.960 0.018 0.000 0.260 151 G C -0.058 174.900 174.900 0.097 0.000 0.986 151 G CA 0.189 45.336 45.100 0.078 0.000 0.683 151 G HN 0.483 nan 8.290 nan 0.000 0.527 152 E N -0.028 120.212 120.200 0.068 0.000 1.852 152 E HA 0.417 4.778 4.350 0.018 0.000 0.276 152 E C -0.153 176.423 176.600 -0.041 0.000 1.163 152 E CA -0.211 56.228 56.400 0.065 0.000 1.117 152 E CB 0.243 29.980 29.700 0.062 0.000 1.124 152 E HN 0.299 nan 8.360 nan 0.000 0.458 153 L N 2.756 123.960 121.223 -0.033 0.000 2.322 153 L HA 0.228 4.579 4.340 0.018 0.000 0.281 153 L C 0.234 177.148 176.870 0.074 0.000 1.014 153 L CA -0.780 53.976 54.840 -0.140 0.000 0.815 153 L CB 0.913 42.734 42.059 -0.397 0.000 1.247 153 L HN 0.375 nan 8.230 nan 0.000 0.421 154 H N 1.654 120.774 119.070 0.084 0.000 2.836 154 H HA 0.005 4.572 4.556 0.018 0.000 0.368 154 H C 0.842 176.224 175.328 0.091 0.000 1.164 154 H CA 0.068 56.164 56.048 0.080 0.000 1.425 154 H CB 0.717 30.502 29.762 0.038 0.000 1.414 154 H HN 0.681 nan 8.280 nan 0.000 0.614 155 E N 0.657 120.974 120.200 0.196 0.000 2.049 155 E HA -0.222 4.139 4.350 0.018 0.000 0.198 155 E C 0.821 177.445 176.600 0.040 0.000 1.007 155 E CA 1.582 58.047 56.400 0.107 0.000 0.809 155 E CB 0.212 29.928 29.700 0.027 0.000 0.749 155 E HN 0.538 nan 8.360 nan 0.000 0.450 156 D N 0.200 120.562 120.400 -0.063 0.000 2.144 156 D HA -0.122 4.529 4.640 0.018 0.000 0.200 156 D C 2.150 178.217 176.300 -0.389 0.000 0.978 156 D CA 0.663 54.483 54.000 -0.301 0.000 0.833 156 D CB -0.156 40.465 40.800 -0.298 0.000 0.961 156 D HN 0.271 nan 8.370 nan 0.000 0.470 157 L N -0.289 120.864 121.223 -0.116 0.000 2.083 157 L HA -0.159 4.192 4.340 0.018 0.000 0.209 157 L C 2.363 179.236 176.870 0.006 0.000 1.083 157 L CA 0.655 55.468 54.840 -0.045 0.000 0.752 157 L CB -0.336 41.645 42.059 -0.130 0.000 0.899 157 L HN -0.048 nan 8.230 nan 0.000 0.433 158 F N -0.150 119.768 119.950 -0.052 0.000 2.146 158 F HA -0.220 4.317 4.527 0.017 0.000 0.298 158 F C 2.350 178.111 175.800 -0.065 0.000 1.096 158 F CA 1.057 59.035 58.000 -0.038 0.000 1.275 158 F CB -0.497 38.495 39.000 -0.014 0.000 1.008 158 F HN -0.072 nan 8.300 nan 0.000 0.480 159 F N -0.454 119.491 119.950 -0.008 0.000 2.069 159 F HA -0.321 4.217 4.527 0.018 0.000 0.298 159 F C 2.181 177.907 175.800 -0.123 0.000 1.113 159 F CA 1.836 59.750 58.000 -0.143 0.000 1.214 159 F CB -0.828 37.981 39.000 -0.317 0.000 0.978 159 F HN -0.042 nan 8.300 nan 0.000 0.474 160 Y N 0.030 120.375 120.300 0.075 0.000 2.224 160 Y HA -0.188 4.373 4.550 0.018 0.000 0.289 160 Y C 2.836 178.650 175.900 -0.144 0.000 1.146 160 Y CA 1.213 59.233 58.100 -0.134 0.000 1.182 160 Y CB -1.534 36.648 38.460 -0.464 0.000 0.983 160 Y HN 0.031 nan 8.280 nan 0.000 0.524 161 S N -0.426 115.299 115.700 0.042 0.000 2.356 161 S HA -0.215 4.265 4.470 0.018 0.000 0.223 161 S C 2.017 176.463 174.600 -0.256 0.000 1.032 161 S CA 1.365 59.508 58.200 -0.096 0.000 1.005 161 S CB -0.260 62.838 63.200 -0.170 0.000 0.867 161 S HN 0.547 nan 8.310 nan 0.000 0.449 162 E N 1.173 121.267 120.200 -0.178 0.000 2.110 162 E HA -0.177 4.184 4.350 0.018 0.000 0.193 162 E C 2.321 178.740 176.600 -0.301 0.000 0.988 162 E CA 0.734 56.992 56.400 -0.237 0.000 0.804 162 E CB -0.043 29.541 29.700 -0.193 0.000 0.745 162 E HN 0.328 nan 8.360 nan 0.000 0.458 163 R N 0.409 120.714 120.500 -0.324 0.000 2.080 163 R HA -0.172 4.178 4.340 0.018 0.000 0.236 163 R C 1.968 178.162 176.300 -0.176 0.000 1.137 163 R CA 1.733 57.677 56.100 -0.260 0.000 0.943 163 R CB -0.055 30.117 30.300 -0.213 0.000 0.846 163 R HN 0.121 nan 8.270 nan 0.000 0.431 164 E N 0.200 120.307 120.200 -0.155 0.000 2.152 164 E HA -0.101 4.259 4.350 0.018 0.000 0.192 164 E C 1.829 178.290 176.600 -0.231 0.000 0.983 164 E CA 1.089 57.424 56.400 -0.108 0.000 0.818 164 E CB -0.165 29.550 29.700 0.025 0.000 0.758 164 E HN 0.477 nan 8.360 nan 0.000 0.467 165 A N 1.856 124.354 122.820 -0.536 0.000 1.898 165 A HA -0.188 4.143 4.320 0.018 0.000 0.216 165 A C 1.937 179.366 177.584 -0.258 0.000 1.181 165 A CA 1.418 53.074 52.037 -0.634 0.000 0.620 165 A CB -0.420 18.079 19.000 -0.835 0.000 0.819 165 A HN 0.136 nan 8.150 nan 0.000 0.442 166 N N -0.356 118.212 118.700 -0.220 0.000 2.120 166 N HA -0.150 4.601 4.740 0.018 0.000 0.188 166 N C 1.796 177.252 175.510 -0.090 0.000 1.024 166 N CA 1.430 54.395 53.050 -0.143 0.000 0.852 166 N CB -0.467 37.933 38.487 -0.145 0.000 1.003 166 N HN 0.609 nan 8.380 nan 0.000 0.424 167 R N 0.594 121.046 120.500 -0.079 0.000 2.096 167 R HA 0.015 4.366 4.340 0.018 0.000 0.235 167 R C 2.015 178.311 176.300 -0.007 0.000 1.127 167 R CA 1.338 57.417 56.100 -0.034 0.000 0.968 167 R CB -0.035 30.251 30.300 -0.023 0.000 0.861 167 R HN 0.091 nan 8.270 nan 0.000 0.440 168 S N 0.225 115.928 115.700 0.005 0.000 2.370 168 S HA -0.129 4.352 4.470 0.018 0.000 0.226 168 S C 1.804 176.413 174.600 0.014 0.000 1.033 168 S CA 1.265 59.488 58.200 0.038 0.000 1.011 168 S CB -0.201 63.081 63.200 0.138 0.000 0.852 168 S HN 0.391 nan 8.310 nan 0.000 0.457 169 R N 0.990 121.481 120.500 -0.014 0.000 2.081 169 R HA -0.093 4.258 4.340 0.018 0.000 0.235 169 R C 1.769 178.060 176.300 -0.014 0.000 1.131 169 R CA 1.563 57.647 56.100 -0.027 0.000 0.960 169 R CB -0.401 29.861 30.300 -0.063 0.000 0.856 169 R HN 0.341 nan 8.270 nan 0.000 0.436 170 D N 0.608 120.999 120.400 -0.014 0.000 2.182 170 D HA -0.144 4.507 4.640 0.018 0.000 0.201 170 D C 1.686 177.999 176.300 0.021 0.000 0.986 170 D CA 1.070 55.070 54.000 -0.000 0.000 0.847 170 D CB -0.028 40.771 40.800 -0.002 0.000 0.942 170 D HN 0.239 nan 8.370 nan 0.000 0.467 171 L N -0.898 120.343 121.223 0.031 0.000 2.554 171 L HA 0.155 4.506 4.340 0.018 0.000 0.226 171 L C 1.522 178.416 176.870 0.040 0.000 1.137 171 L CA 0.555 55.426 54.840 0.051 0.000 0.863 171 L CB 0.127 42.228 42.059 0.070 0.000 0.985 171 L HN 0.165 nan 8.230 nan 0.000 0.451 172 G N -0.712 108.105 108.800 0.029 0.000 2.205 172 G HA2 -0.147 3.823 3.960 0.018 0.000 0.180 172 G HA3 -0.147 3.823 3.960 0.018 0.000 0.180 172 G C 0.269 175.189 174.900 0.034 0.000 1.004 172 G CA -0.217 44.902 45.100 0.032 0.000 0.670 172 G HN 0.387 nan 8.290 nan 0.000 0.496 173 A N 0.059 122.896 122.820 0.028 0.000 2.371 173 A HA 0.770 5.100 4.320 0.018 0.000 0.257 173 A C 0.253 177.848 177.584 0.018 0.000 1.089 173 A CA -0.026 52.036 52.037 0.041 0.000 0.794 173 A CB 0.405 19.429 19.000 0.040 0.000 1.029 173 A HN 0.724 nan 8.150 nan 0.000 0.488 174 I N 1.982 122.574 120.570 0.037 0.000 2.354 174 I HA 0.310 4.491 4.170 0.018 0.000 0.292 174 I C -0.697 175.421 176.117 0.001 0.000 0.989 174 I CA -0.557 60.729 61.300 -0.024 0.000 1.188 174 I CB 1.785 39.803 38.000 0.030 0.000 1.342 174 I HN 0.275 nan 8.210 nan 0.000 0.457 175 V N 7.153 126.999 119.914 -0.113 0.000 2.370 175 V HA 0.340 4.471 4.120 0.018 0.000 0.283 175 V C -0.683 175.358 176.094 -0.088 0.000 1.023 175 V CA -0.630 61.680 62.300 0.017 0.000 0.857 175 V CB 0.815 32.693 31.823 0.092 0.000 0.985 175 V HN 0.411 nan 8.190 nan 0.000 0.443 176 Y N 2.366 122.795 120.300 0.214 0.000 2.420 176 Y HA 0.746 5.305 4.550 0.015 0.000 0.334 176 Y C 0.426 176.442 175.900 0.193 0.000 1.094 176 Y CA -0.609 57.640 58.100 0.249 0.000 1.126 176 Y CB 2.000 40.645 38.460 0.307 0.000 1.217 176 Y HN 0.689 nan 8.280 nan 0.000 0.462 177 A N 2.325 125.326 122.820 0.301 0.000 2.330 177 A HA 0.748 5.079 4.320 0.018 0.000 0.313 177 A C -1.563 176.072 177.584 0.084 0.000 1.124 177 A CA -0.677 51.460 52.037 0.166 0.000 0.774 177 A CB 0.768 19.832 19.000 0.107 0.000 1.198 177 A HN 0.510 nan 8.150 nan 0.000 0.465 178 V N 2.449 122.347 119.914 -0.026 0.000 2.357 178 V HA 0.592 4.723 4.120 0.018 0.000 0.284 178 V C 0.865 176.733 176.094 -0.376 0.000 1.018 178 V CA -0.223 61.970 62.300 -0.179 0.000 0.841 178 V CB 1.455 33.068 31.823 -0.350 0.000 0.991 178 V HN 1.094 nan 8.190 nan 0.000 0.437 179 G N 4.005 112.374 108.800 -0.719 0.000 2.353 179 G HA2 0.546 4.517 3.960 0.018 0.000 0.284 179 G HA3 0.546 4.517 3.960 0.018 0.000 0.284 179 G C -0.605 173.970 174.900 -0.542 0.000 1.172 179 G CA -0.248 44.130 45.100 -1.204 0.000 0.854 179 G HN 0.536 nan 8.290 nan 0.000 0.485 180 V N 2.823 122.601 119.914 -0.228 0.000 2.630 180 V HA 0.578 4.709 4.120 0.018 0.000 0.305 180 V C 0.532 176.643 176.094 0.028 0.000 1.046 180 V CA -0.626 61.640 62.300 -0.057 0.000 0.934 180 V CB 1.223 32.996 31.823 -0.082 0.000 1.003 180 V HN 1.104 nan 8.190 nan 0.000 0.451 181 K N 1.074 121.455 120.400 -0.030 0.000 1.595 181 K HA -0.214 4.116 4.320 0.018 0.000 0.597 181 K C -0.144 176.545 176.600 0.148 0.000 1.876 181 K CA 0.953 57.214 56.287 -0.043 0.000 0.933 181 K CB -0.524 31.863 32.500 -0.188 0.000 1.604 181 K HN 0.845 nan 8.250 nan 0.000 0.626 182 D N 1.629 122.081 120.400 0.086 0.000 2.713 182 D HA 0.194 4.845 4.640 0.018 0.000 0.229 182 D C -0.587 175.741 176.300 0.046 0.000 1.136 182 D CA -0.177 53.848 54.000 0.041 0.000 1.010 182 D CB -0.833 39.978 40.800 0.018 0.000 1.084 182 D HN 0.318 nan 8.370 nan 0.000 0.495 183 F N -0.041 119.925 119.950 0.027 0.000 2.406 183 F HA 0.350 4.886 4.527 0.016 0.000 0.327 183 F C 0.385 176.217 175.800 0.054 0.000 1.153 183 F CA -1.246 56.782 58.000 0.047 0.000 1.218 183 F CB 0.392 39.422 39.000 0.050 0.000 1.215 183 F HN -0.071 nan 8.300 nan 0.000 0.570 184 N N 1.905 120.698 118.700 0.155 0.000 2.420 184 N HA 0.046 4.797 4.740 0.018 0.000 0.249 184 N C 0.833 176.459 175.510 0.193 0.000 1.033 184 N CA -0.300 52.782 53.050 0.054 0.000 0.944 184 N CB 0.750 39.289 38.487 0.087 0.000 1.113 184 N HN 0.881 nan 8.380 nan 0.000 0.502 185 E N 1.875 122.103 120.200 0.046 0.000 2.085 185 E HA -0.205 4.156 4.350 0.018 0.000 0.194 185 E C 0.732 177.419 176.600 0.146 0.000 0.994 185 E CA 1.496 58.016 56.400 0.200 0.000 0.801 185 E CB 0.208 29.952 29.700 0.073 0.000 0.743 185 E HN 0.694 nan 8.360 nan 0.000 0.453 186 T N 1.121 115.715 114.554 0.066 0.000 2.821 186 T HA -0.122 4.239 4.350 0.018 0.000 0.267 186 T C 1.785 176.500 174.700 0.026 0.000 1.046 186 T CA 0.829 62.946 62.100 0.028 0.000 1.139 186 T CB -0.062 68.799 68.868 -0.010 0.000 0.871 186 T HN 0.154 nan 8.240 nan 0.000 0.454 187 Q N 0.792 120.625 119.800 0.057 0.000 2.046 187 Q HA 0.078 4.429 4.340 0.018 0.000 0.200 187 Q C 2.478 178.628 176.000 0.250 0.000 0.975 187 Q CA 1.044 56.876 55.803 0.048 0.000 0.836 187 Q CB -0.538 28.283 28.738 0.138 0.000 0.896 187 Q HN 0.487 nan 8.270 nan 0.000 0.428 188 L N 0.148 121.545 121.223 0.290 0.000 2.201 188 L HA -0.085 4.266 4.340 0.018 0.000 0.212 188 L C 2.278 179.234 176.870 0.144 0.000 1.105 188 L CA 0.708 55.694 54.840 0.245 0.000 0.775 188 L CB -0.550 41.631 42.059 0.203 0.000 0.913 188 L HN 0.103 nan 8.230 nan 0.000 0.440 189 A N 0.095 122.977 122.820 0.103 0.000 2.121 189 A HA -0.150 4.180 4.320 0.018 0.000 0.218 189 A C 2.306 179.893 177.584 0.005 0.000 1.154 189 A CA 0.987 53.048 52.037 0.040 0.000 0.679 189 A CB -0.360 18.655 19.000 0.025 0.000 0.795 189 A HN 0.355 nan 8.150 nan 0.000 0.458 190 R N -0.665 119.848 120.500 0.022 0.000 2.153 190 R HA 0.029 4.380 4.340 0.018 0.000 0.218 190 R C 1.410 177.698 176.300 -0.019 0.000 1.072 190 R CA 0.955 57.046 56.100 -0.016 0.000 0.990 190 R CB -0.154 30.119 30.300 -0.044 0.000 0.889 190 R HN 0.437 nan 8.270 nan 0.000 0.452 191 I N 0.684 121.272 120.570 0.031 0.000 2.512 191 I HA 0.059 4.240 4.170 0.018 0.000 0.247 191 I C 1.514 177.589 176.117 -0.069 0.000 1.094 191 I CA 0.254 61.520 61.300 -0.056 0.000 1.427 191 I CB -1.281 36.724 38.000 0.008 0.000 1.149 191 I HN -0.049 nan 8.210 nan 0.000 0.438 192 A N 1.110 123.926 122.820 -0.007 0.000 2.346 192 A HA 0.032 4.363 4.320 0.018 0.000 0.255 192 A C 1.117 178.602 177.584 -0.165 0.000 1.113 192 A CA 0.068 52.078 52.037 -0.045 0.000 0.798 192 A CB -0.008 19.002 19.000 0.016 0.000 1.073 192 A HN 0.265 nan 8.150 nan 0.000 0.502 193 D N -0.677 119.502 120.400 -0.368 0.000 2.178 193 D HA 0.046 4.696 4.640 0.018 0.000 0.201 193 D C 0.903 177.011 176.300 -0.319 0.000 0.980 193 D CA 2.071 55.769 54.000 -0.503 0.000 0.842 193 D CB 0.004 40.169 40.800 -1.058 0.000 0.948 193 D HN 0.684 nan 8.370 nan 0.000 0.472 194 S N -2.463 113.127 115.700 -0.183 0.000 2.661 194 S HA 0.304 4.784 4.470 0.018 0.000 0.268 194 S C 0.286 174.910 174.600 0.040 0.000 1.162 194 S CA -0.933 57.261 58.200 -0.009 0.000 0.817 194 S CB 1.460 64.705 63.200 0.076 0.000 1.141 194 S HN -0.179 nan 8.310 nan 0.000 0.477 195 K N 0.197 120.611 120.400 0.023 0.000 2.209 195 K HA -0.072 4.259 4.320 0.018 0.000 0.204 195 K C 0.578 177.150 176.600 -0.046 0.000 1.048 195 K CA 1.576 57.864 56.287 0.002 0.000 0.940 195 K CB -0.322 32.180 32.500 0.004 0.000 0.729 195 K HN 0.520 nan 8.250 nan 0.000 0.451 196 D N -0.322 120.072 120.400 -0.011 0.000 2.348 196 D HA -0.078 4.572 4.640 0.018 0.000 0.216 196 D C 0.764 176.896 176.300 -0.279 0.000 0.970 196 D CA 1.015 54.956 54.000 -0.098 0.000 0.889 196 D CB 0.087 40.873 40.800 -0.024 0.000 0.912 196 D HN 0.340 nan 8.370 nan 0.000 0.524 197 H N -0.872 118.066 119.070 -0.219 0.000 2.517 197 H HA 0.209 4.778 4.556 0.020 0.000 0.282 197 H C -0.173 175.017 175.328 -0.231 0.000 1.023 197 H CA -0.088 55.848 56.048 -0.187 0.000 1.169 197 H CB 0.544 30.102 29.762 -0.340 0.000 1.454 197 H HN -0.163 nan 8.280 nan 0.000 0.556 198 V N 1.457 121.138 119.914 -0.388 0.000 2.417 198 V HA 0.319 4.450 4.120 0.018 0.000 0.291 198 V C -0.762 174.999 176.094 -0.554 0.000 1.024 198 V CA -0.701 61.437 62.300 -0.270 0.000 0.861 198 V CB 1.028 32.837 31.823 -0.024 0.000 0.985 198 V HN 0.075 nan 8.190 nan 0.000 0.436 199 F N 5.154 125.182 119.950 0.129 0.000 2.576 199 F HA 0.636 5.170 4.527 0.012 0.000 0.313 199 F C -2.337 173.499 175.800 0.059 0.000 1.078 199 F CA -2.693 55.385 58.000 0.130 0.000 0.921 199 F CB 2.217 41.287 39.000 0.116 0.000 1.232 199 F HN 0.279 nan 8.300 nan 0.000 0.459 200 P HA 0.017 nan 4.420 nan 0.000 0.272 200 P C 0.776 178.178 177.300 0.170 0.000 1.223 200 P CA 0.052 63.355 63.100 0.339 0.000 0.784 200 P CB 1.749 33.704 31.700 0.425 0.000 0.923 201 V N 2.709 122.660 119.914 0.062 0.000 2.490 201 V HA -0.251 3.880 4.120 0.018 0.000 0.250 201 V C 2.140 178.313 176.094 0.132 0.000 1.061 201 V CA 2.304 64.603 62.300 -0.001 0.000 1.064 201 V CB -1.116 30.672 31.823 -0.057 0.000 0.670 201 V HN 0.581 nan 8.190 nan 0.000 0.461 202 N N -0.181 118.613 118.700 0.156 0.000 2.223 202 N HA -0.160 4.591 4.740 0.018 0.000 0.185 202 N C 1.020 176.634 175.510 0.174 0.000 1.016 202 N CA 1.767 54.911 53.050 0.157 0.000 0.863 202 N CB -0.423 38.147 38.487 0.138 0.000 0.983 202 N HN 0.538 nan 8.380 nan 0.000 0.429 203 D N -0.207 120.308 120.400 0.191 0.000 2.398 203 D HA 0.114 4.764 4.640 0.018 0.000 0.210 203 D C 1.762 178.153 176.300 0.152 0.000 1.094 203 D CA 0.086 54.189 54.000 0.172 0.000 0.839 203 D CB 0.184 41.092 40.800 0.181 0.000 0.963 203 D HN 0.349 nan 8.370 nan 0.000 0.506 204 G N 1.124 110.063 108.800 0.231 0.000 2.421 204 G HA2 -0.298 3.673 3.960 0.018 0.000 0.216 204 G HA3 -0.298 3.673 3.960 0.018 0.000 0.216 204 G C 1.392 176.510 174.900 0.364 0.000 1.171 204 G CA 0.291 45.562 45.100 0.285 0.000 0.775 204 G HN 0.232 nan 8.290 nan 0.000 0.543 205 F N 1.521 121.646 119.950 0.292 0.000 2.046 205 F HA -0.164 4.374 4.527 0.019 0.000 0.297 205 F C 2.961 178.720 175.800 -0.069 0.000 1.123 205 F CA 2.224 60.207 58.000 -0.029 0.000 1.199 205 F CB -0.232 38.719 39.000 -0.081 0.000 0.972 205 F HN 0.087 nan 8.300 nan 0.000 0.474 206 Q N 0.688 120.446 119.800 -0.069 0.000 2.112 206 Q HA -0.207 4.144 4.340 0.018 0.000 0.206 206 Q C 2.507 178.338 176.000 -0.283 0.000 0.987 206 Q CA 1.761 57.450 55.803 -0.191 0.000 0.858 206 Q CB -1.298 27.435 28.738 -0.008 0.000 0.905 206 Q HN 0.591 nan 8.270 nan 0.000 0.420 207 A N 0.719 123.346 122.820 -0.321 0.000 1.873 207 A HA -0.116 4.215 4.320 0.018 0.000 0.215 207 A C 2.116 179.408 177.584 -0.488 0.000 1.186 207 A CA 1.006 52.749 52.037 -0.489 0.000 0.616 207 A CB -0.441 17.937 19.000 -1.037 0.000 0.823 207 A HN 0.248 nan 8.150 nan 0.000 0.442 208 L N 0.297 121.233 121.223 -0.479 0.000 2.093 208 L HA -0.183 4.167 4.340 0.018 0.000 0.208 208 L C 2.865 179.554 176.870 -0.303 0.000 1.085 208 L CA 2.352 56.965 54.840 -0.379 0.000 0.755 208 L CB -1.476 40.463 42.059 -0.199 0.000 0.904 208 L HN 0.781 nan 8.230 nan 0.000 0.435 209 Q N -0.496 119.078 119.800 -0.375 0.000 2.124 209 Q HA -0.105 4.245 4.340 0.018 0.000 0.202 209 Q C 2.039 178.032 176.000 -0.012 0.000 0.977 209 Q CA 1.917 57.613 55.803 -0.180 0.000 0.850 209 Q CB -1.324 27.051 28.738 -0.606 0.000 0.901 209 Q HN 0.304 nan 8.270 nan 0.000 0.429 210 G N 1.059 109.782 108.800 -0.128 0.000 2.418 210 G HA2 -0.172 3.799 3.960 0.018 0.000 0.217 210 G HA3 -0.172 3.799 3.960 0.018 0.000 0.217 210 G C 1.475 176.375 174.900 -0.001 0.000 1.158 210 G CA 1.002 46.076 45.100 -0.043 0.000 0.771 210 G HN 0.372 nan 8.290 nan 0.000 0.545 211 I N 0.501 121.017 120.570 -0.090 0.000 2.179 211 I HA -0.143 4.038 4.170 0.018 0.000 0.242 211 I C 2.658 178.730 176.117 -0.075 0.000 1.088 211 I CA 0.877 62.128 61.300 -0.082 0.000 1.357 211 I CB -0.184 37.712 38.000 -0.173 0.000 1.051 211 I HN 0.136 nan 8.210 nan 0.000 0.409 212 I N -0.103 120.385 120.570 -0.137 0.000 2.226 212 I HA -0.348 3.833 4.170 0.018 0.000 0.245 212 I C 2.649 178.673 176.117 -0.154 0.000 1.100 212 I CA 1.608 62.794 61.300 -0.191 0.000 1.374 212 I CB -0.563 37.020 38.000 -0.695 0.000 1.057 212 I HN 0.286 nan 8.210 nan 0.000 0.413 213 H N 0.113 119.112 119.070 -0.119 0.000 2.352 213 H HA -0.197 4.369 4.556 0.017 0.000 0.299 213 H C 2.479 177.832 175.328 0.041 0.000 1.097 213 H CA 2.097 58.201 56.048 0.093 0.000 1.311 213 H CB -0.021 29.853 29.762 0.187 0.000 1.377 213 H HN 0.187 nan 8.280 nan 0.000 0.504 214 S N -0.691 115.034 115.700 0.041 0.000 2.356 214 S HA -0.112 4.368 4.470 0.018 0.000 0.223 214 S C 2.220 176.777 174.600 -0.071 0.000 1.032 214 S CA 1.450 59.642 58.200 -0.012 0.000 1.005 214 S CB -0.392 62.829 63.200 0.034 0.000 0.867 214 S HN 0.494 nan 8.310 nan 0.000 0.449 215 I N 1.158 121.648 120.570 -0.133 0.000 2.226 215 I HA -0.161 4.020 4.170 0.018 0.000 0.245 215 I C 2.254 178.246 176.117 -0.208 0.000 1.100 215 I CA 1.007 62.137 61.300 -0.283 0.000 1.374 215 I CB -0.333 37.154 38.000 -0.854 0.000 1.057 215 I HN 0.296 nan 8.210 nan 0.000 0.413 216 L N 0.396 121.562 121.223 -0.095 0.000 2.083 216 L HA -0.189 4.161 4.340 0.018 0.000 0.209 216 L C 2.524 179.369 176.870 -0.041 0.000 1.083 216 L CA 1.131 55.983 54.840 0.021 0.000 0.752 216 L CB -0.436 41.664 42.059 0.070 0.000 0.899 216 L HN 0.169 nan 8.230 nan 0.000 0.433 217 K N 0.134 120.459 120.400 -0.125 0.000 2.211 217 K HA -0.156 4.175 4.320 0.018 0.000 0.203 217 K C 1.754 178.324 176.600 -0.050 0.000 1.050 217 K CA 0.948 57.169 56.287 -0.110 0.000 0.945 217 K CB -0.094 32.310 32.500 -0.160 0.000 0.732 217 K HN 0.215 nan 8.250 nan 0.000 0.451 218 K N 2.081 122.465 120.400 -0.026 0.000 2.476 218 K HA 0.005 4.336 4.320 0.018 0.000 0.196 218 K C -0.086 176.523 176.600 0.015 0.000 1.025 218 K CA -0.142 56.133 56.287 -0.019 0.000 1.138 218 K CB 0.298 32.797 32.500 -0.002 0.000 0.860 218 K HN 0.064 nan 8.250 nan 0.000 0.515 219 S N -0.326 115.400 115.700 0.045 0.000 2.576 219 S HA 0.130 4.611 4.470 0.018 0.000 0.276 219 S C 0.675 175.291 174.600 0.026 0.000 1.339 219 S CA -1.062 57.180 58.200 0.070 0.000 1.039 219 S CB 0.721 63.967 63.200 0.077 0.000 0.902 219 S HN 0.183 nan 8.310 nan 0.000 0.516 220 c N 0.000 118.620 118.600 0.033 0.000 2.653 220 c HA 0.000 4.581 4.570 0.018 0.000 0.325 220 c CA 0.000 56.339 56.329 0.017 0.000 1.963 220 c CB 0.000 42.529 42.510 0.031 0.000 2.134 220 c HN 0.000 nan 8.230 nan 0.000 0.568