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 1tpu_1_A DATA FIRST_RESID 4 DATA SEQUENCE RKFFVGGNWK MNGDKKSLGE LIHTLNGAKL SADTEVVCGA PSIYLDFARQ DATA SEQUENCE KLDAKIGVAA QNCYKVPKGA FTGEISPAMI KDIGAAWVIL GNSERRHVFG DATA SEQUENCE ESDELIGQKV AHALAEGLGV IACIGEKLDE REAGITEKVV FEQTKAIADN DATA SEQUENCE VKDWSKVVLA YEPVWAIGTG KTATPQQAQE VHEKLRGWLK THVSDAVAQS DATA SEQUENCE TRIIYGGSVT GGNCKELASQ HDVDGFLVGG ASLKPEFVDI INAKH 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 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.377 176.300 0.129 0.000 0.893 4 R CA 0.000 56.157 56.100 0.096 0.000 0.921 4 R CB 0.000 30.353 30.300 0.089 0.000 0.687 5 K N 4.033 124.519 120.400 0.144 0.000 2.379 5 K HA 0.121 4.441 4.320 -0.000 0.000 0.284 5 K C -0.528 176.212 176.600 0.234 0.000 1.044 5 K CA -0.236 56.161 56.287 0.182 0.000 0.974 5 K CB 0.424 33.027 32.500 0.171 0.000 0.962 5 K HN 0.370 nan 8.250 nan 0.000 0.474 6 F N 5.001 125.004 119.950 0.089 0.000 2.608 6 F HA 0.076 4.603 4.527 0.000 0.000 0.380 6 F C -0.626 175.251 175.800 0.129 0.000 1.083 6 F CA 0.346 58.396 58.000 0.084 0.000 1.266 6 F CB 0.196 39.227 39.000 0.051 0.000 1.076 6 F HN 0.442 nan 8.300 nan 0.000 0.574 7 F N 7.755 127.404 119.950 -0.503 0.000 2.460 7 F HA 0.523 5.050 4.527 0.000 0.000 0.341 7 F C -1.418 174.126 175.800 -0.425 0.000 1.130 7 F CA -0.977 56.817 58.000 -0.344 0.000 0.962 7 F CB 1.217 40.062 39.000 -0.258 0.000 1.171 7 F HN 0.300 nan 8.300 nan 0.000 0.436 8 V N 5.726 125.359 119.914 -0.469 0.000 2.444 8 V HA 0.910 5.030 4.120 -0.000 0.000 0.294 8 V C -0.417 175.511 176.094 -0.277 0.000 1.022 8 V CA -0.153 62.022 62.300 -0.208 0.000 0.850 8 V CB 1.113 32.942 31.823 0.009 0.000 0.992 8 V HN 0.957 nan 8.190 nan 0.000 0.426 9 G N 3.958 112.711 108.800 -0.078 0.000 2.343 9 G HA2 0.624 4.584 3.960 -0.000 0.000 0.319 9 G HA3 0.624 4.584 3.960 -0.000 0.000 0.319 9 G C 0.008 174.960 174.900 0.087 0.000 1.126 9 G CA -0.289 44.774 45.100 -0.063 0.000 0.889 9 G HN 1.425 nan 8.290 nan 0.000 0.457 10 G N 0.877 109.686 108.800 0.015 0.000 2.370 10 G HA2 0.401 4.361 3.960 -0.000 0.000 0.317 10 G HA3 0.401 4.361 3.960 -0.000 0.000 0.317 10 G C -0.586 174.152 174.900 -0.270 0.000 1.162 10 G CA -0.585 44.413 45.100 -0.171 0.000 0.922 10 G HN 0.553 nan 8.290 nan 0.000 0.454 11 N N 2.225 120.847 118.700 -0.129 0.000 2.469 11 N HA 0.192 4.932 4.740 -0.000 0.000 0.253 11 N C 0.534 176.085 175.510 0.068 0.000 0.970 11 N CA -1.137 51.851 53.050 -0.103 0.000 0.940 11 N CB 0.731 39.193 38.487 -0.043 0.000 1.128 11 N HN 0.497 nan 8.380 nan 0.000 0.503 12 W N 3.634 124.886 121.300 -0.080 0.000 2.800 12 W HA 0.151 4.812 4.660 0.001 0.000 0.249 12 W C 1.050 177.555 176.519 -0.024 0.000 1.294 12 W CA -0.300 57.004 57.345 -0.068 0.000 1.402 12 W CB -0.721 28.708 29.460 -0.051 0.000 1.126 12 W HN 0.555 nan 8.180 nan 0.000 0.652 13 K N -0.996 119.512 120.400 0.179 0.000 1.939 13 K HA -0.335 3.985 4.320 -0.000 0.000 0.165 13 K C 0.439 177.123 176.600 0.140 0.000 1.508 13 K CA 1.505 57.866 56.287 0.122 0.000 0.525 13 K CB -1.483 31.072 32.500 0.093 0.000 0.615 13 K HN 0.022 nan 8.250 nan 0.000 0.888 14 M N 2.577 122.245 119.600 0.112 0.000 3.028 14 M HA 0.147 4.627 4.480 -0.000 0.000 0.296 14 M C -1.252 175.109 176.300 0.101 0.000 1.314 14 M CA -0.040 55.326 55.300 0.109 0.000 1.383 14 M CB -0.204 32.449 32.600 0.088 0.000 1.128 14 M HN 0.296 nan 8.290 nan 0.000 0.544 15 N N 1.714 120.488 118.700 0.123 0.000 2.277 15 N HA 0.754 5.494 4.740 -0.000 0.000 0.286 15 N C -0.724 174.817 175.510 0.052 0.000 1.140 15 N CA -0.045 53.043 53.050 0.063 0.000 0.799 15 N CB 2.295 40.789 38.487 0.012 0.000 1.596 15 N HN 0.698 nan 8.380 nan 0.000 0.473 16 G N 1.068 109.855 108.800 -0.022 0.000 2.619 16 G HA2 0.016 3.976 3.960 -0.000 0.000 0.686 16 G HA3 0.016 3.976 3.960 -0.000 0.000 0.686 16 G C -1.683 173.148 174.900 -0.115 0.000 1.256 16 G CA -0.517 44.504 45.100 -0.132 0.000 0.826 16 G HN 0.839 nan 8.290 nan 0.000 0.619 17 D N -1.303 118.931 120.400 -0.277 0.000 2.744 17 D HA 0.597 5.237 4.640 -0.000 0.000 0.304 17 D C 1.092 177.061 176.300 -0.552 0.000 1.179 17 D CA -0.748 53.050 54.000 -0.337 0.000 1.024 17 D CB 0.714 41.444 40.800 -0.118 0.000 1.453 17 D HN 0.476 nan 8.370 nan 0.000 0.529 18 K N -0.535 119.550 120.400 -0.525 0.000 2.097 18 K HA -0.116 4.204 4.320 -0.000 0.000 0.205 18 K C 1.731 178.220 176.600 -0.186 0.000 1.050 18 K CA 0.909 56.849 56.287 -0.579 0.000 0.938 18 K CB -0.017 32.103 32.500 -0.633 0.000 0.718 18 K HN 0.349 nan 8.250 nan 0.000 0.442 19 K N 1.016 121.332 120.400 -0.140 0.000 2.002 19 K HA -0.158 4.162 4.320 -0.000 0.000 0.209 19 K C 2.287 178.840 176.600 -0.077 0.000 1.048 19 K CA 2.060 58.304 56.287 -0.071 0.000 0.930 19 K CB -0.059 32.398 32.500 -0.071 0.000 0.714 19 K HN 0.150 nan 8.250 nan 0.000 0.438 20 S N 0.831 116.455 115.700 -0.126 0.000 2.371 20 S HA -0.075 4.395 4.470 -0.000 0.000 0.224 20 S C 2.132 176.617 174.600 -0.192 0.000 1.029 20 S CA 0.768 58.879 58.200 -0.148 0.000 0.978 20 S CB -0.549 62.554 63.200 -0.162 0.000 0.833 20 S HN 0.316 nan 8.310 nan 0.000 0.466 21 L N 1.406 122.489 121.223 -0.233 0.000 2.217 21 L HA 0.106 4.446 4.340 -0.000 0.000 0.211 21 L C 2.909 179.748 176.870 -0.052 0.000 1.107 21 L CA 0.926 55.605 54.840 -0.269 0.000 0.783 21 L CB -1.091 40.811 42.059 -0.263 0.000 0.919 21 L HN 0.529 nan 8.230 nan 0.000 0.442 22 G N -0.247 108.608 108.800 0.091 0.000 2.402 22 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.216 22 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.216 22 G C 1.426 176.348 174.900 0.036 0.000 1.162 22 G CA 0.386 45.558 45.100 0.121 0.000 0.777 22 G HN 0.357 nan 8.290 nan 0.000 0.539 23 E N -0.388 119.802 120.200 -0.016 0.000 2.031 23 E HA -0.119 4.231 4.350 -0.000 0.000 0.193 23 E C 2.370 178.967 176.600 -0.005 0.000 0.994 23 E CA 0.923 57.303 56.400 -0.033 0.000 0.800 23 E CB -0.221 29.437 29.700 -0.070 0.000 0.752 23 E HN 0.311 nan 8.360 nan 0.000 0.447 24 L N 1.078 122.259 121.223 -0.069 0.000 2.079 24 L HA -0.185 4.155 4.340 -0.000 0.000 0.210 24 L C 1.967 178.846 176.870 0.015 0.000 1.081 24 L CA 1.589 56.384 54.840 -0.075 0.000 0.752 24 L CB -0.200 41.705 42.059 -0.256 0.000 0.896 24 L HN 0.163 nan 8.230 nan 0.000 0.433 25 I N -1.478 119.106 120.570 0.023 0.000 2.353 25 I HA -0.285 3.885 4.170 -0.000 0.000 0.248 25 I C 2.429 178.593 176.117 0.079 0.000 1.119 25 I CA 1.316 62.657 61.300 0.069 0.000 1.417 25 I CB -0.384 37.627 38.000 0.019 0.000 1.078 25 I HN 0.418 nan 8.210 nan 0.000 0.421 26 H N 0.708 119.771 119.070 -0.012 0.000 2.353 26 H HA -0.159 4.397 4.556 -0.000 0.000 0.300 26 H C 2.270 177.601 175.328 0.004 0.000 1.090 26 H CA 2.322 58.365 56.048 -0.008 0.000 1.327 26 H CB 0.054 29.809 29.762 -0.011 0.000 1.383 26 H HN 0.116 nan 8.280 nan 0.000 0.508 27 T N 0.832 115.484 114.554 0.164 0.000 2.622 27 T HA -0.182 4.168 4.350 -0.000 0.000 0.266 27 T C 2.181 176.920 174.700 0.065 0.000 1.047 27 T CA 1.616 63.780 62.100 0.108 0.000 1.159 27 T CB -0.443 68.478 68.868 0.089 0.000 0.863 27 T HN 0.244 nan 8.240 nan 0.000 0.422 28 L N 1.062 122.337 121.223 0.087 0.000 2.127 28 L HA -0.131 4.209 4.340 -0.000 0.000 0.211 28 L C 2.503 179.392 176.870 0.031 0.000 1.089 28 L CA 0.968 55.861 54.840 0.088 0.000 0.757 28 L CB -0.545 41.611 42.059 0.161 0.000 0.899 28 L HN 0.229 nan 8.230 nan 0.000 0.434 29 N N 0.048 118.746 118.700 -0.002 0.000 2.270 29 N HA -0.085 4.655 4.740 -0.000 0.000 0.181 29 N C 1.722 177.191 175.510 -0.068 0.000 1.016 29 N CA 1.388 54.411 53.050 -0.044 0.000 0.870 29 N CB -0.253 38.183 38.487 -0.084 0.000 0.979 29 N HN 0.315 nan 8.380 nan 0.000 0.431 30 G N -0.729 108.021 108.800 -0.083 0.000 3.042 30 G HA2 0.342 4.302 3.960 -0.000 0.000 0.212 30 G HA3 0.342 4.302 3.960 -0.000 0.000 0.212 30 G C 0.390 175.268 174.900 -0.037 0.000 1.166 30 G CA 0.228 45.283 45.100 -0.076 0.000 0.767 30 G HN 0.392 nan 8.290 nan 0.000 0.546 31 A N 1.017 123.823 122.820 -0.022 0.000 2.332 31 A HA 0.546 4.866 4.320 -0.000 0.000 0.258 31 A C 0.689 178.251 177.584 -0.037 0.000 1.087 31 A CA -0.609 51.416 52.037 -0.021 0.000 0.802 31 A CB 0.469 19.463 19.000 -0.009 0.000 1.042 31 A HN 0.185 nan 8.150 nan 0.000 0.489 32 K N 2.940 123.313 120.400 -0.044 0.000 2.110 32 K HA 0.257 4.577 4.320 -0.000 0.000 0.260 32 K C -1.194 175.352 176.600 -0.090 0.000 1.126 32 K CA 0.587 56.837 56.287 -0.062 0.000 1.005 32 K CB -0.780 31.684 32.500 -0.059 0.000 1.336 32 K HN 0.482 nan 8.250 nan 0.000 0.369 33 L N 1.398 122.569 121.223 -0.087 0.000 2.317 33 L HA 0.222 4.562 4.340 -0.000 0.000 0.281 33 L C 0.559 177.356 176.870 -0.120 0.000 1.024 33 L CA -1.053 53.724 54.840 -0.105 0.000 0.810 33 L CB 1.727 43.738 42.059 -0.080 0.000 1.240 33 L HN 0.535 nan 8.230 nan 0.000 0.427 34 S N 1.789 117.388 115.700 -0.169 0.000 2.575 34 S HA 0.026 4.496 4.470 -0.000 0.000 0.295 34 S C 1.327 175.899 174.600 -0.047 0.000 1.267 34 S CA 0.152 58.248 58.200 -0.174 0.000 1.074 34 S CB 0.872 63.987 63.200 -0.142 0.000 0.829 34 S HN 0.738 nan 8.310 nan 0.000 0.497 35 A N 4.477 127.279 122.820 -0.030 0.000 2.024 35 A HA -0.095 4.225 4.320 -0.000 0.000 0.220 35 A C 1.542 179.152 177.584 0.042 0.000 1.164 35 A CA 1.725 53.766 52.037 0.008 0.000 0.643 35 A CB -0.288 18.721 19.000 0.014 0.000 0.806 35 A HN 0.911 nan 8.150 nan 0.000 0.451 36 D N -0.658 119.788 120.400 0.075 0.000 2.340 36 D HA 0.066 4.706 4.640 -0.000 0.000 0.217 36 D C -0.204 176.181 176.300 0.141 0.000 1.081 36 D CA 0.380 54.441 54.000 0.103 0.000 0.842 36 D CB 0.229 41.094 40.800 0.108 0.000 0.934 36 D HN 0.255 nan 8.370 nan 0.000 0.511 37 T N 0.761 115.393 114.554 0.130 0.000 2.829 37 T HA 0.210 4.560 4.350 -0.000 0.000 0.282 37 T C 0.001 174.728 174.700 0.044 0.000 0.990 37 T CA -0.563 61.636 62.100 0.166 0.000 1.028 37 T CB 2.540 71.519 68.868 0.185 0.000 0.951 37 T HN -0.072 nan 8.240 nan 0.000 0.460 38 E N 2.759 122.949 120.200 -0.016 0.000 2.081 38 E HA 0.424 4.774 4.350 -0.000 0.000 0.281 38 E C -1.037 175.311 176.600 -0.422 0.000 0.986 38 E CA -0.527 55.788 56.400 -0.142 0.000 0.796 38 E CB 0.478 30.154 29.700 -0.040 0.000 1.085 38 E HN 0.321 nan 8.360 nan 0.000 0.398 39 V N 5.125 124.849 119.914 -0.316 0.000 2.483 39 V HA 0.441 4.561 4.120 -0.000 0.000 0.295 39 V C -0.062 175.815 176.094 -0.363 0.000 1.035 39 V CA -0.761 61.336 62.300 -0.338 0.000 0.896 39 V CB 1.353 33.085 31.823 -0.153 0.000 0.986 39 V HN 0.540 nan 8.190 nan 0.000 0.447 40 V N 1.912 121.568 119.914 -0.430 0.000 2.760 40 V HA 0.689 4.809 4.120 -0.000 0.000 0.309 40 V C -0.638 175.306 176.094 -0.251 0.000 1.077 40 V CA -0.546 61.543 62.300 -0.352 0.000 0.910 40 V CB 1.526 33.002 31.823 -0.578 0.000 1.008 40 V HN 0.886 nan 8.190 nan 0.000 0.424 41 C N 4.181 123.318 119.300 -0.272 0.000 2.303 41 C HA 0.832 5.292 4.460 -0.000 0.000 0.326 41 C C 1.024 175.634 174.990 -0.632 0.000 1.285 41 C CA 0.056 58.755 59.018 -0.533 0.000 1.675 41 C CB 0.598 27.971 27.740 -0.612 0.000 2.289 41 C HN 1.290 nan 8.230 nan 0.000 0.512 42 G N 2.552 110.935 108.800 -0.694 0.000 2.571 42 G HA2 0.551 4.511 3.960 -0.000 0.000 0.327 42 G HA3 0.551 4.511 3.960 -0.000 0.000 0.327 42 G C 0.009 174.597 174.900 -0.520 0.000 1.008 42 G CA 0.051 44.888 45.100 -0.438 0.000 1.136 42 G HN 1.105 nan 8.290 nan 0.000 0.444 43 A N 4.512 127.109 122.820 -0.373 0.000 2.293 43 A HA 0.853 5.173 4.320 -0.000 0.000 0.302 43 A C -2.288 175.388 177.584 0.154 0.000 1.119 43 A CA -1.561 50.448 52.037 -0.046 0.000 0.823 43 A CB 0.907 19.931 19.000 0.041 0.000 1.097 43 A HN 0.471 nan 8.150 nan 0.000 0.491 44 P HA -0.012 nan 4.420 nan 0.000 0.265 44 P C 1.046 178.410 177.300 0.107 0.000 1.187 44 P CA 0.710 63.927 63.100 0.195 0.000 0.766 44 P CB 0.627 32.489 31.700 0.270 0.000 0.820 45 S N 3.349 119.062 115.700 0.021 0.000 2.374 45 S HA -0.259 4.211 4.470 -0.000 0.000 0.227 45 S C 1.840 176.414 174.600 -0.043 0.000 1.037 45 S CA 1.285 59.482 58.200 -0.005 0.000 1.024 45 S CB -1.448 61.736 63.200 -0.027 0.000 0.861 45 S HN 0.515 nan 8.310 nan 0.000 0.456 46 I N -0.117 120.358 120.570 -0.158 0.000 2.567 46 I HA -0.150 4.020 4.170 -0.000 0.000 0.257 46 I C 0.898 176.809 176.117 -0.343 0.000 1.184 46 I CA 1.252 62.367 61.300 -0.308 0.000 1.451 46 I CB -0.001 37.703 38.000 -0.494 0.000 1.089 46 I HN 0.287 nan 8.210 nan 0.000 0.441 47 Y N -1.315 119.048 120.300 0.105 0.000 2.584 47 Y HA 0.149 4.699 4.550 0.000 0.000 0.254 47 Y C 1.371 177.414 175.900 0.238 0.000 1.177 47 Y CA -0.498 57.716 58.100 0.190 0.000 1.216 47 Y CB -0.061 38.554 38.460 0.258 0.000 1.172 47 Y HN 0.027 nan 8.280 nan 0.000 0.529 48 L N 0.624 121.993 121.223 0.243 0.000 2.083 48 L HA -0.199 4.141 4.340 -0.000 0.000 0.209 48 L C 2.021 178.990 176.870 0.165 0.000 1.083 48 L CA 1.828 56.771 54.840 0.172 0.000 0.752 48 L CB -0.648 41.467 42.059 0.094 0.000 0.899 48 L HN 0.227 nan 8.230 nan 0.000 0.433 49 D N -1.433 119.071 120.400 0.172 0.000 2.091 49 D HA -0.256 4.384 4.640 -0.000 0.000 0.199 49 D C 2.188 178.613 176.300 0.209 0.000 0.980 49 D CA 0.968 55.060 54.000 0.154 0.000 0.831 49 D CB -0.216 40.662 40.800 0.130 0.000 0.987 49 D HN 0.227 nan 8.370 nan 0.000 0.460 50 F N 1.603 121.629 119.950 0.127 0.000 2.043 50 F HA -0.283 4.244 4.527 -0.000 0.000 0.297 50 F C 2.194 178.073 175.800 0.132 0.000 1.118 50 F CA 2.517 60.599 58.000 0.137 0.000 1.202 50 F CB -0.878 38.242 39.000 0.200 0.000 0.965 50 F HN 0.025 nan 8.300 nan 0.000 0.482 51 A N 0.002 122.941 122.820 0.199 0.000 1.908 51 A HA -0.258 4.062 4.320 -0.000 0.000 0.218 51 A C 2.214 179.801 177.584 0.006 0.000 1.181 51 A CA 2.090 54.178 52.037 0.085 0.000 0.627 51 A CB -0.823 18.317 19.000 0.233 0.000 0.818 51 A HN 0.450 nan 8.150 nan 0.000 0.445 52 R N -0.152 120.372 120.500 0.040 0.000 2.148 52 R HA -0.022 4.318 4.340 -0.000 0.000 0.223 52 R C 2.106 178.401 176.300 -0.008 0.000 1.088 52 R CA 1.778 57.890 56.100 0.019 0.000 0.985 52 R CB -0.568 29.755 30.300 0.038 0.000 0.880 52 R HN 0.687 nan 8.270 nan 0.000 0.451 53 Q N -0.417 119.371 119.800 -0.021 0.000 2.123 53 Q HA -0.064 4.276 4.340 -0.000 0.000 0.199 53 Q C 1.419 177.369 176.000 -0.083 0.000 0.966 53 Q CA 1.202 56.986 55.803 -0.032 0.000 0.845 53 Q CB 0.154 28.890 28.738 -0.004 0.000 0.907 53 Q HN 0.113 nan 8.270 nan 0.000 0.439 54 K N 0.240 120.533 120.400 -0.179 0.000 2.128 54 K HA 0.099 4.418 4.320 -0.000 0.000 0.202 54 K C 0.798 177.332 176.600 -0.109 0.000 1.050 54 K CA 0.287 56.451 56.287 -0.205 0.000 0.966 54 K CB -0.119 32.117 32.500 -0.439 0.000 0.759 54 K HN 0.165 nan 8.250 nan 0.000 0.454 55 L N 2.801 123.983 121.223 -0.069 0.000 2.485 55 L HA -0.002 4.338 4.340 -0.000 0.000 0.275 55 L C 0.890 177.751 176.870 -0.015 0.000 1.207 55 L CA -0.121 54.710 54.840 -0.016 0.000 0.855 55 L CB 0.204 42.274 42.059 0.017 0.000 1.114 55 L HN 0.203 nan 8.230 nan 0.000 0.485 56 D N 1.913 122.306 120.400 -0.011 0.000 2.506 56 D HA -0.061 4.579 4.640 -0.000 0.000 0.234 56 D C 0.853 177.154 176.300 0.001 0.000 1.143 56 D CA 0.483 54.477 54.000 -0.010 0.000 0.871 56 D CB 1.350 42.144 40.800 -0.012 0.000 1.190 56 D HN 0.689 nan 8.370 nan 0.000 0.459 57 A N 4.595 127.417 122.820 0.003 0.000 2.032 57 A HA -0.222 4.098 4.320 -0.000 0.000 0.221 57 A C 2.027 179.623 177.584 0.020 0.000 1.165 57 A CA 1.502 53.547 52.037 0.013 0.000 0.645 57 A CB -0.194 18.813 19.000 0.011 0.000 0.807 57 A HN 0.690 nan 8.150 nan 0.000 0.453 58 K N -0.771 119.637 120.400 0.014 0.000 2.283 58 K HA 0.094 4.414 4.320 -0.000 0.000 0.202 58 K C -0.010 176.597 176.600 0.013 0.000 1.048 58 K CA 0.516 56.812 56.287 0.015 0.000 0.948 58 K CB -0.085 32.418 32.500 0.005 0.000 0.742 58 K HN 0.526 nan 8.250 nan 0.000 0.458 59 I N 1.016 121.592 120.570 0.010 0.000 2.336 59 I HA 0.160 4.330 4.170 -0.000 0.000 0.292 59 I C 0.623 176.749 176.117 0.015 0.000 0.991 59 I CA -0.834 60.466 61.300 0.001 0.000 1.227 59 I CB 1.543 39.551 38.000 0.013 0.000 1.366 59 I HN 0.007 nan 8.210 nan 0.000 0.466 60 G N 5.272 114.077 108.800 0.008 0.000 2.476 60 G HA2 0.516 4.476 3.960 -0.000 0.000 0.269 60 G HA3 0.516 4.476 3.960 -0.000 0.000 0.269 60 G C -0.604 174.309 174.900 0.020 0.000 1.195 60 G CA -0.269 44.879 45.100 0.079 0.000 0.843 60 G HN 0.366 nan 8.290 nan 0.000 0.545 61 V N 0.442 120.407 119.914 0.084 0.000 2.555 61 V HA 0.746 4.865 4.120 -0.000 0.000 0.302 61 V C 0.293 176.445 176.094 0.096 0.000 1.038 61 V CA -0.663 61.645 62.300 0.013 0.000 0.887 61 V CB 1.442 33.271 31.823 0.010 0.000 0.991 61 V HN 1.124 nan 8.190 nan 0.000 0.434 62 A N 3.259 126.081 122.820 0.004 0.000 2.355 62 A HA 0.936 5.256 4.320 -0.000 0.000 0.317 62 A C -0.000 177.587 177.584 0.005 0.000 1.094 62 A CA -0.307 51.775 52.037 0.075 0.000 0.764 62 A CB 1.491 20.515 19.000 0.040 0.000 1.230 62 A HN 1.310 nan 8.150 nan 0.000 0.448 63 A N 0.919 123.764 122.820 0.041 0.000 2.332 63 A HA 0.485 4.805 4.320 -0.000 0.000 0.258 63 A C 0.594 178.184 177.584 0.008 0.000 1.087 63 A CA -0.183 51.864 52.037 0.018 0.000 0.802 63 A CB 0.237 19.253 19.000 0.026 0.000 1.042 63 A HN 0.892 nan 8.150 nan 0.000 0.489 64 Q N -0.210 119.588 119.800 -0.002 0.000 2.392 64 Q HA 0.135 4.475 4.340 -0.000 0.000 0.203 64 Q C 0.116 176.112 176.000 -0.006 0.000 0.917 64 Q CA 0.319 56.118 55.803 -0.007 0.000 0.939 64 Q CB 0.219 28.954 28.738 -0.005 0.000 1.063 64 Q HN 0.802 nan 8.270 nan 0.000 0.516 65 N N -0.950 117.747 118.700 -0.004 0.000 3.521 65 N HA 0.259 4.999 4.740 -0.000 0.000 0.228 65 N C -1.919 173.596 175.510 0.008 0.000 1.328 65 N CA -0.537 52.509 53.050 -0.006 0.000 0.907 65 N CB 1.644 40.114 38.487 -0.029 0.000 1.487 65 N HN 0.166 nan 8.380 nan 0.000 0.503 66 C N -0.404 118.908 119.300 0.021 0.000 3.318 66 C HA 0.655 5.115 4.460 -0.000 0.000 0.322 66 C C -1.163 173.879 174.990 0.087 0.000 1.398 66 C CA -0.777 58.272 59.018 0.050 0.000 1.339 66 C CB 0.432 28.194 27.740 0.037 0.000 1.668 66 C HN 0.789 nan 8.230 nan 0.000 0.462 67 Y N 1.512 121.782 120.300 -0.049 0.000 2.496 67 Y HA 0.557 5.107 4.550 0.001 0.000 0.325 67 Y C 1.604 177.459 175.900 -0.075 0.000 1.271 67 Y CA -0.481 57.551 58.100 -0.112 0.000 1.368 67 Y CB 1.213 39.556 38.460 -0.195 0.000 1.415 67 Y HN 0.856 nan 8.280 nan 0.000 0.527 68 K N 0.653 120.544 120.400 -0.847 0.000 2.387 68 K HA 0.345 4.665 4.320 -0.000 0.000 0.198 68 K C -0.822 175.342 176.600 -0.726 0.000 1.022 68 K CA 0.372 56.289 56.287 -0.617 0.000 1.128 68 K CB -0.306 31.755 32.500 -0.731 0.000 0.853 68 K HN 0.274 nan 8.250 nan 0.000 0.523 69 V N -3.633 115.962 119.914 -0.532 0.000 3.160 69 V HA 0.396 4.516 4.120 -0.000 0.000 0.310 69 V C -2.527 173.491 176.094 -0.127 0.000 1.181 69 V CA -2.120 59.863 62.300 -0.527 0.000 1.047 69 V CB 1.890 33.596 31.823 -0.194 0.000 1.068 69 V HN -0.244 nan 8.190 nan 0.000 0.441 70 P HA 0.111 nan 4.420 nan 0.000 0.222 70 P C -0.163 177.214 177.300 0.128 0.000 1.153 70 P CA 1.042 64.235 63.100 0.155 0.000 0.798 70 P CB 0.089 31.873 31.700 0.139 0.000 0.796 71 K N -2.968 117.512 120.400 0.133 0.000 2.578 71 K HA 0.674 4.994 4.320 -0.000 0.000 0.287 71 K C -0.753 175.969 176.600 0.204 0.000 1.010 71 K CA -0.846 55.526 56.287 0.141 0.000 0.889 71 K CB 1.328 33.878 32.500 0.083 0.000 1.514 71 K HN 0.031 nan 8.250 nan 0.000 0.424 72 G N -0.669 108.219 108.800 0.147 0.000 2.369 72 G HA2 0.356 4.316 3.960 -0.000 0.000 0.293 72 G HA3 0.356 4.316 3.960 -0.000 0.000 0.293 72 G C -1.578 173.210 174.900 -0.185 0.000 1.301 72 G CA -0.466 44.669 45.100 0.059 0.000 0.913 72 G HN 0.829 nan 8.290 nan 0.000 0.540 73 A N -0.031 122.449 122.820 -0.566 0.000 3.056 73 A HA 0.670 4.990 4.320 -0.000 0.000 0.274 73 A C -0.666 176.297 177.584 -1.035 0.000 1.661 73 A CA -0.094 51.582 52.037 -0.602 0.000 1.363 73 A CB -1.072 17.651 19.000 -0.462 0.000 1.139 73 A HN 0.888 nan 8.150 nan 0.000 0.598 74 F N 0.649 120.517 119.950 -0.137 0.000 2.564 74 F HA 0.230 4.756 4.527 -0.001 0.000 0.361 74 F C 0.700 176.385 175.800 -0.191 0.000 1.161 74 F CA -0.567 57.287 58.000 -0.244 0.000 1.198 74 F CB 0.858 39.582 39.000 -0.461 0.000 1.424 74 F HN 0.158 nan 8.300 nan 0.000 0.517 75 T N 1.230 115.736 114.554 -0.080 0.000 2.908 75 T HA 0.359 4.709 4.350 -0.000 0.000 0.301 75 T C 1.187 175.857 174.700 -0.050 0.000 1.019 75 T CA 1.480 63.544 62.100 -0.061 0.000 1.152 75 T CB 0.620 69.447 68.868 -0.068 0.000 0.966 75 T HN 0.989 nan 8.240 nan 0.000 0.540 76 G N 2.792 111.565 108.800 -0.046 0.000 2.234 76 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.235 76 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.235 76 G C 0.045 174.911 174.900 -0.058 0.000 0.997 76 G CA -0.305 44.762 45.100 -0.055 0.000 0.623 76 G HN 0.617 nan 8.290 nan 0.000 0.514 77 E N 0.389 120.557 120.200 -0.053 0.000 2.232 77 E HA 0.740 5.090 4.350 -0.000 0.000 0.265 77 E C 0.625 177.227 176.600 0.003 0.000 1.001 77 E CA -0.241 56.131 56.400 -0.046 0.000 0.870 77 E CB 1.859 31.481 29.700 -0.129 0.000 1.175 77 E HN 0.866 nan 8.360 nan 0.000 0.407 78 I N -2.605 117.983 120.570 0.031 0.000 2.934 78 I HA 0.573 4.743 4.170 -0.000 0.000 0.306 78 I C -0.264 175.903 176.117 0.083 0.000 1.110 78 I CA -0.937 60.390 61.300 0.046 0.000 1.019 78 I CB 2.274 40.289 38.000 0.024 0.000 1.227 78 I HN 0.374 nan 8.210 nan 0.000 0.434 79 S N 1.836 117.587 115.700 0.085 0.000 2.621 79 S HA 0.633 5.103 4.470 -0.000 0.000 0.302 79 S C -2.201 172.440 174.600 0.069 0.000 1.093 79 S CA -1.472 56.795 58.200 0.112 0.000 1.017 79 S CB 1.675 64.959 63.200 0.141 0.000 1.077 79 S HN 0.560 nan 8.310 nan 0.000 0.517 80 P HA -0.189 nan 4.420 nan 0.000 0.218 80 P C 1.542 178.827 177.300 -0.026 0.000 1.154 80 P CA 2.337 65.416 63.100 -0.035 0.000 0.872 80 P CB -0.219 31.382 31.700 -0.164 0.000 0.790 81 A N -1.356 121.470 122.820 0.011 0.000 1.902 81 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 81 A C 2.162 179.754 177.584 0.014 0.000 1.181 81 A CA 2.011 54.055 52.037 0.011 0.000 0.623 81 A CB -1.336 17.688 19.000 0.040 0.000 0.818 81 A HN 0.143 nan 8.150 nan 0.000 0.443 82 M N -0.875 118.741 119.600 0.026 0.000 2.200 82 M HA 0.007 4.487 4.480 -0.000 0.000 0.265 82 M C 2.043 178.353 176.300 0.017 0.000 1.066 82 M CA 1.197 56.511 55.300 0.024 0.000 1.127 82 M CB -0.446 32.172 32.600 0.030 0.000 1.379 82 M HN 0.355 nan 8.290 nan 0.000 0.420 83 I N 0.390 120.968 120.570 0.013 0.000 2.179 83 I HA -0.310 3.860 4.170 -0.000 0.000 0.242 83 I C 2.391 178.509 176.117 0.000 0.000 1.088 83 I CA 1.456 62.762 61.300 0.009 0.000 1.357 83 I CB -0.421 37.582 38.000 0.004 0.000 1.051 83 I HN 0.276 nan 8.210 nan 0.000 0.409 84 K N 0.282 120.672 120.400 -0.015 0.000 2.057 84 K HA -0.248 4.072 4.320 -0.000 0.000 0.207 84 K C 1.783 178.379 176.600 -0.007 0.000 1.049 84 K CA 1.898 58.171 56.287 -0.022 0.000 0.931 84 K CB -0.337 32.142 32.500 -0.036 0.000 0.714 84 K HN 0.238 nan 8.250 nan 0.000 0.440 85 D N 1.174 121.574 120.400 0.001 0.000 2.133 85 D HA -0.184 4.456 4.640 -0.000 0.000 0.195 85 D C 1.579 177.888 176.300 0.015 0.000 0.997 85 D CA 1.079 55.084 54.000 0.008 0.000 0.840 85 D CB -0.007 40.800 40.800 0.013 0.000 0.947 85 D HN 0.012 nan 8.370 nan 0.000 0.452 86 I N -0.573 120.009 120.570 0.020 0.000 2.830 86 I HA 0.101 4.271 4.170 -0.000 0.000 0.263 86 I C 1.965 178.099 176.117 0.028 0.000 1.230 86 I CA 1.218 62.537 61.300 0.030 0.000 1.480 86 I CB -0.092 37.932 38.000 0.039 0.000 1.095 86 I HN 0.360 nan 8.210 nan 0.000 0.455 87 G N -0.251 108.560 108.800 0.018 0.000 2.176 87 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.232 87 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.232 87 G C 0.551 175.465 174.900 0.024 0.000 0.986 87 G CA -0.047 45.063 45.100 0.017 0.000 0.643 87 G HN 0.681 nan 8.290 nan 0.000 0.522 88 A N -0.048 122.789 122.820 0.028 0.000 2.371 88 A HA 0.857 5.177 4.320 -0.000 0.000 0.257 88 A C 1.250 178.848 177.584 0.023 0.000 1.089 88 A CA 0.886 52.950 52.037 0.046 0.000 0.794 88 A CB 1.090 20.119 19.000 0.049 0.000 1.029 88 A HN 1.747 nan 8.150 nan 0.000 0.488 89 A N 0.931 123.782 122.820 0.052 0.000 2.469 89 A HA 0.476 4.796 4.320 -0.000 0.000 0.245 89 A C -0.196 177.217 177.584 -0.287 0.000 1.221 89 A CA -0.095 51.878 52.037 -0.107 0.000 0.946 89 A CB 0.139 19.073 19.000 -0.110 0.000 1.049 89 A HN 0.765 nan 8.150 nan 0.000 0.529 90 W N -2.598 118.696 121.300 -0.010 0.000 3.031 90 W HA 0.603 5.265 4.660 0.002 0.000 0.337 90 W C -0.813 175.693 176.519 -0.022 0.000 1.187 90 W CA -0.682 56.660 57.345 -0.004 0.000 1.166 90 W CB 1.786 31.267 29.460 0.035 0.000 1.437 90 W HN -0.009 nan 8.180 nan 0.000 0.551 91 V N 3.464 123.515 119.914 0.228 0.000 2.888 91 V HA 0.569 4.689 4.120 -0.000 0.000 0.309 91 V C -1.043 175.123 176.094 0.120 0.000 1.114 91 V CA -1.086 61.286 62.300 0.120 0.000 0.940 91 V CB 1.697 33.544 31.823 0.039 0.000 1.021 91 V HN 0.479 nan 8.190 nan 0.000 0.426 92 I N 7.023 127.634 120.570 0.068 0.000 2.352 92 I HA 0.415 4.585 4.170 -0.000 0.000 0.290 92 I C -0.523 175.603 176.117 0.015 0.000 1.036 92 I CA -0.062 61.261 61.300 0.038 0.000 1.336 92 I CB 0.994 39.001 38.000 0.011 0.000 1.407 92 I HN 0.397 nan 8.210 nan 0.000 0.497 93 L N 5.367 126.592 121.223 0.004 0.000 2.386 93 L HA 0.567 4.906 4.340 -0.000 0.000 0.271 93 L C 0.771 177.629 176.870 -0.020 0.000 0.993 93 L CA -0.559 54.273 54.840 -0.012 0.000 0.819 93 L CB 1.933 43.978 42.059 -0.024 0.000 1.294 93 L HN 0.850 nan 8.230 nan 0.000 0.414 94 G N 1.361 110.147 108.800 -0.023 0.000 2.136 94 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.242 94 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.242 94 G C 0.276 175.160 174.900 -0.026 0.000 0.989 94 G CA 0.310 45.392 45.100 -0.031 0.000 0.682 94 G HN 0.806 nan 8.290 nan 0.000 0.522 95 N N 0.475 119.167 118.700 -0.014 0.000 2.305 95 N HA 0.098 4.838 4.740 -0.000 0.000 0.232 95 N C 1.910 177.421 175.510 0.002 0.000 1.274 95 N CA 1.023 54.068 53.050 -0.008 0.000 0.870 95 N CB 0.599 39.088 38.487 0.004 0.000 1.105 95 N HN 0.637 nan 8.380 nan 0.000 0.436 96 S N 1.918 117.629 115.700 0.020 0.000 2.383 96 S HA -0.195 4.275 4.470 -0.000 0.000 0.229 96 S C 1.384 176.046 174.600 0.104 0.000 1.030 96 S CA 1.466 59.726 58.200 0.099 0.000 1.002 96 S CB -0.382 62.873 63.200 0.093 0.000 0.829 96 S HN 0.742 nan 8.310 nan 0.000 0.467 97 E N 0.993 121.246 120.200 0.088 0.000 2.106 97 E HA 0.022 4.372 4.350 -0.000 0.000 0.192 97 E C 2.408 179.119 176.600 0.186 0.000 0.984 97 E CA 0.746 57.218 56.400 0.120 0.000 0.806 97 E CB -0.057 29.747 29.700 0.173 0.000 0.750 97 E HN 0.271 nan 8.360 nan 0.000 0.458 98 R N 0.741 121.341 120.500 0.168 0.000 2.096 98 R HA -0.011 4.329 4.340 -0.000 0.000 0.235 98 R C 2.142 178.471 176.300 0.049 0.000 1.127 98 R CA 1.171 57.380 56.100 0.181 0.000 0.968 98 R CB -0.492 29.850 30.300 0.070 0.000 0.861 98 R HN 0.219 nan 8.270 nan 0.000 0.440 99 R N -0.478 119.949 120.500 -0.121 0.000 2.061 99 R HA -0.077 4.263 4.340 -0.000 0.000 0.230 99 R C 1.944 177.962 176.300 -0.471 0.000 1.140 99 R CA 1.700 57.577 56.100 -0.371 0.000 0.940 99 R CB -0.363 29.535 30.300 -0.669 0.000 0.839 99 R HN 0.456 nan 8.270 nan 0.000 0.429 100 H N -1.055 118.017 119.070 0.002 0.000 2.595 100 H HA 0.115 4.671 4.556 0.000 0.000 0.265 100 H C 1.690 176.964 175.328 -0.090 0.000 0.953 100 H CA 0.239 56.269 56.048 -0.030 0.000 1.197 100 H CB 0.629 30.374 29.762 -0.028 0.000 1.438 100 H HN -0.061 nan 8.280 nan 0.000 0.531 101 V N -0.650 119.194 119.914 -0.118 0.000 2.581 101 V HA -0.047 4.073 4.120 -0.000 0.000 0.240 101 V C 0.825 176.601 176.094 -0.531 0.000 1.054 101 V CA 1.072 63.138 62.300 -0.389 0.000 1.076 101 V CB -0.094 31.318 31.823 -0.685 0.000 0.748 101 V HN 0.249 nan 8.190 nan 0.000 0.474 102 F N 1.065 121.011 119.950 -0.007 0.000 2.693 102 F HA 0.493 5.020 4.527 0.000 0.000 0.303 102 F C 1.808 177.599 175.800 -0.015 0.000 1.097 102 F CA 0.421 58.417 58.000 -0.007 0.000 1.330 102 F CB -0.355 38.642 39.000 -0.006 0.000 1.067 102 F HN 0.261 nan 8.300 nan 0.000 0.565 103 G N 0.886 109.721 108.800 0.059 0.000 2.225 103 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.267 103 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.267 103 G C 0.041 174.957 174.900 0.026 0.000 1.024 103 G CA -0.152 44.964 45.100 0.026 0.000 0.784 103 G HN 0.433 nan 8.290 nan 0.000 0.507 104 E N 1.081 121.295 120.200 0.024 0.000 2.299 104 E HA 0.380 4.730 4.350 -0.000 0.000 0.272 104 E C 1.043 177.626 176.600 -0.029 0.000 1.043 104 E CA 0.394 56.798 56.400 0.007 0.000 0.895 104 E CB 0.725 30.429 29.700 0.007 0.000 1.011 104 E HN 0.554 nan 8.360 nan 0.000 0.432 105 S N 2.509 118.198 115.700 -0.017 0.000 2.645 105 S HA 0.089 4.559 4.470 -0.000 0.000 0.266 105 S C 0.708 175.292 174.600 -0.027 0.000 1.258 105 S CA -0.785 57.403 58.200 -0.020 0.000 0.990 105 S CB 1.232 64.428 63.200 -0.006 0.000 0.967 105 S HN 0.416 nan 8.310 nan 0.000 0.556 106 D N 0.582 120.970 120.400 -0.020 0.000 2.144 106 D HA -0.139 4.501 4.640 -0.000 0.000 0.199 106 D C 1.717 178.002 176.300 -0.025 0.000 0.984 106 D CA 1.433 55.420 54.000 -0.021 0.000 0.834 106 D CB -0.229 40.565 40.800 -0.009 0.000 0.955 106 D HN 0.862 nan 8.370 nan 0.000 0.465 107 E N 0.279 120.467 120.200 -0.020 0.000 2.077 107 E HA -0.183 4.167 4.350 -0.000 0.000 0.193 107 E C 2.181 178.752 176.600 -0.048 0.000 0.989 107 E CA 0.529 56.913 56.400 -0.027 0.000 0.800 107 E CB -0.011 29.678 29.700 -0.018 0.000 0.746 107 E HN 0.101 nan 8.360 nan 0.000 0.452 108 L N 0.846 122.039 121.223 -0.050 0.000 2.072 108 L HA -0.064 4.276 4.340 -0.000 0.000 0.205 108 L C 2.099 178.914 176.870 -0.091 0.000 1.079 108 L CA 1.381 56.173 54.840 -0.080 0.000 0.752 108 L CB -0.279 41.747 42.059 -0.056 0.000 0.906 108 L HN 0.189 nan 8.230 nan 0.000 0.436 109 I N -0.316 120.216 120.570 -0.064 0.000 2.226 109 I HA -0.206 3.964 4.170 -0.000 0.000 0.245 109 I C 2.459 178.535 176.117 -0.070 0.000 1.100 109 I CA 1.281 62.542 61.300 -0.064 0.000 1.374 109 I CB -1.021 36.950 38.000 -0.050 0.000 1.057 109 I HN 0.425 nan 8.210 nan 0.000 0.413 110 G N -0.021 108.742 108.800 -0.062 0.000 2.440 110 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.218 110 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.218 110 G C 1.572 176.428 174.900 -0.074 0.000 1.154 110 G CA 0.533 45.597 45.100 -0.060 0.000 0.767 110 G HN 0.403 nan 8.290 nan 0.000 0.552 111 Q N 0.036 119.782 119.800 -0.090 0.000 2.079 111 Q HA -0.006 4.334 4.340 -0.000 0.000 0.200 111 Q C 2.623 178.555 176.000 -0.113 0.000 0.974 111 Q CA 1.176 56.912 55.803 -0.110 0.000 0.840 111 Q CB -0.116 28.530 28.738 -0.154 0.000 0.898 111 Q HN 0.401 nan 8.270 nan 0.000 0.430 112 K N 0.084 120.404 120.400 -0.133 0.000 2.063 112 K HA -0.150 4.170 4.320 -0.000 0.000 0.208 112 K C 2.095 178.653 176.600 -0.070 0.000 1.048 112 K CA 1.450 57.673 56.287 -0.106 0.000 0.928 112 K CB -0.176 32.259 32.500 -0.108 0.000 0.713 112 K HN 0.032 nan 8.250 nan 0.000 0.442 113 V N 1.380 121.244 119.914 -0.084 0.000 2.295 113 V HA -0.279 3.841 4.120 -0.000 0.000 0.246 113 V C 2.386 178.413 176.094 -0.112 0.000 1.049 113 V CA 2.077 64.316 62.300 -0.103 0.000 1.024 113 V CB -0.751 31.002 31.823 -0.117 0.000 0.648 113 V HN 0.381 nan 8.190 nan 0.000 0.447 114 A N -1.080 121.686 122.820 -0.090 0.000 1.908 114 A HA -0.305 4.015 4.320 -0.000 0.000 0.218 114 A C 2.262 179.813 177.584 -0.054 0.000 1.181 114 A CA 2.185 54.175 52.037 -0.078 0.000 0.627 114 A CB -0.910 18.058 19.000 -0.054 0.000 0.818 114 A HN 0.729 nan 8.150 nan 0.000 0.445 115 H N -0.548 118.450 119.070 -0.121 0.000 2.333 115 H HA -0.009 4.545 4.556 -0.002 0.000 0.302 115 H C 2.377 177.642 175.328 -0.103 0.000 1.075 115 H CA 1.277 57.258 56.048 -0.112 0.000 1.348 115 H CB -0.039 29.642 29.762 -0.135 0.000 1.393 115 H HN 0.438 nan 8.280 nan 0.000 0.509 116 A N 1.209 123.896 122.820 -0.221 0.000 1.908 116 A HA -0.142 4.178 4.320 -0.000 0.000 0.218 116 A C 2.629 180.067 177.584 -0.243 0.000 1.181 116 A CA 1.391 53.282 52.037 -0.243 0.000 0.627 116 A CB -0.807 18.110 19.000 -0.139 0.000 0.818 116 A HN 0.429 nan 8.150 nan 0.000 0.445 117 L N -1.157 119.943 121.223 -0.206 0.000 2.179 117 L HA -0.075 4.265 4.340 -0.000 0.000 0.208 117 L C 2.980 179.739 176.870 -0.186 0.000 1.096 117 L CA 0.743 55.464 54.840 -0.198 0.000 0.779 117 L CB -0.428 41.514 42.059 -0.195 0.000 0.922 117 L HN 0.418 nan 8.230 nan 0.000 0.443 118 A N -0.388 122.320 122.820 -0.187 0.000 1.969 118 A HA -0.140 4.180 4.320 -0.000 0.000 0.218 118 A C 2.064 179.544 177.584 -0.173 0.000 1.169 118 A CA 1.191 53.139 52.037 -0.150 0.000 0.635 118 A CB -0.196 18.745 19.000 -0.099 0.000 0.810 118 A HN 0.313 nan 8.150 nan 0.000 0.445 119 E N -1.325 118.719 120.200 -0.260 0.000 2.481 119 E HA 0.147 4.497 4.350 -0.000 0.000 0.195 119 E C 1.220 177.718 176.600 -0.171 0.000 1.047 119 E CA 0.715 56.982 56.400 -0.222 0.000 0.867 119 E CB -0.008 29.515 29.700 -0.296 0.000 0.858 119 E HN 0.798 nan 8.360 nan 0.000 0.513 120 G N 1.137 109.831 108.800 -0.177 0.000 2.159 120 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.227 120 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.227 120 G C 0.252 175.029 174.900 -0.205 0.000 0.986 120 G CA -0.043 44.957 45.100 -0.166 0.000 0.651 120 G HN 0.180 nan 8.290 nan 0.000 0.523 121 L N 1.023 122.114 121.223 -0.221 0.000 2.417 121 L HA 0.578 4.918 4.340 -0.000 0.000 0.268 121 L C 1.478 178.134 176.870 -0.357 0.000 1.158 121 L CA -0.084 54.598 54.840 -0.264 0.000 0.819 121 L CB 0.853 42.799 42.059 -0.189 0.000 1.112 121 L HN 0.210 nan 8.230 nan 0.000 0.458 122 G N 1.566 109.999 108.800 -0.613 0.000 2.507 122 G HA2 0.465 4.425 3.960 -0.000 0.000 0.271 122 G HA3 0.465 4.425 3.960 -0.000 0.000 0.271 122 G C -0.787 173.963 174.900 -0.249 0.000 1.189 122 G CA -0.309 44.322 45.100 -0.782 0.000 0.859 122 G HN 0.328 nan 8.290 nan 0.000 0.542 123 V N 1.857 121.770 119.914 -0.002 0.000 2.588 123 V HA 0.350 4.470 4.120 -0.000 0.000 0.304 123 V C -0.217 176.013 176.094 0.226 0.000 1.042 123 V CA -0.527 61.841 62.300 0.112 0.000 0.877 123 V CB 1.778 33.578 31.823 -0.039 0.000 0.996 123 V HN 0.618 nan 8.190 nan 0.000 0.425 124 I N 4.462 125.150 120.570 0.197 0.000 2.306 124 I HA 0.591 4.761 4.170 -0.000 0.000 0.288 124 I C 0.493 176.617 176.117 0.012 0.000 1.036 124 I CA -0.201 61.133 61.300 0.055 0.000 1.221 124 I CB 1.332 39.344 38.000 0.020 0.000 1.385 124 I HN 0.680 nan 8.210 nan 0.000 0.472 125 A N 6.342 129.154 122.820 -0.013 0.000 2.260 125 A HA 0.602 4.922 4.320 -0.000 0.000 0.314 125 A C -0.408 177.162 177.584 -0.024 0.000 1.257 125 A CA -0.386 51.638 52.037 -0.022 0.000 0.871 125 A CB 0.417 19.397 19.000 -0.033 0.000 1.166 125 A HN 0.766 nan 8.150 nan 0.000 0.522 126 C N 3.337 122.623 119.300 -0.024 0.000 2.366 126 C HA 0.818 5.278 4.460 -0.000 0.000 0.345 126 C C 0.358 175.342 174.990 -0.011 0.000 1.209 126 C CA -0.500 58.502 59.018 -0.026 0.000 2.050 126 C CB -0.183 27.535 27.740 -0.036 0.000 2.359 126 C HN 0.786 nan 8.230 nan 0.000 0.527 127 I N -0.107 120.470 120.570 0.012 0.000 3.191 127 I HA 1.005 5.175 4.170 -0.000 0.000 0.313 127 I C -0.329 175.839 176.117 0.085 0.000 1.193 127 I CA -0.535 60.793 61.300 0.047 0.000 0.968 127 I CB 2.158 40.187 38.000 0.047 0.000 1.262 127 I HN 0.868 nan 8.210 nan 0.000 0.456 128 G N 2.203 111.074 108.800 0.118 0.000 2.386 128 G HA2 0.339 4.299 3.960 -0.000 0.000 0.302 128 G HA3 0.339 4.299 3.960 -0.000 0.000 0.302 128 G C -1.896 173.074 174.900 0.116 0.000 1.629 128 G CA -0.606 44.564 45.100 0.116 0.000 0.917 128 G HN 1.027 nan 8.290 nan 0.000 0.676 129 E N 1.244 121.537 120.200 0.154 0.000 2.227 129 E HA 0.593 4.942 4.350 -0.000 0.000 0.268 129 E C -0.394 176.288 176.600 0.136 0.000 0.990 129 E CA -0.560 55.924 56.400 0.141 0.000 0.856 129 E CB 1.961 31.770 29.700 0.182 0.000 1.159 129 E HN 0.435 nan 8.360 nan 0.000 0.401 130 K N 0.917 121.370 120.400 0.088 0.000 2.107 130 K HA 0.146 4.466 4.320 -0.000 0.000 0.251 130 K C 1.026 177.753 176.600 0.212 0.000 1.012 130 K CA -0.593 55.747 56.287 0.088 0.000 0.920 130 K CB 0.683 33.167 32.500 -0.027 0.000 1.033 130 K HN 0.313 nan 8.250 nan 0.000 0.478 131 L N 2.056 123.401 121.223 0.204 0.000 2.046 131 L HA -0.206 4.134 4.340 -0.000 0.000 0.208 131 L C 1.301 178.162 176.870 -0.015 0.000 1.077 131 L CA 2.143 57.016 54.840 0.054 0.000 0.747 131 L CB -0.618 41.450 42.059 0.013 0.000 0.896 131 L HN 0.838 nan 8.230 nan 0.000 0.432 132 D N -1.750 118.652 120.400 0.004 0.000 2.144 132 D HA -0.240 4.400 4.640 -0.000 0.000 0.199 132 D C 1.680 177.979 176.300 -0.003 0.000 0.984 132 D CA 1.500 55.495 54.000 -0.009 0.000 0.834 132 D CB -0.378 40.420 40.800 -0.003 0.000 0.955 132 D HN 0.506 nan 8.370 nan 0.000 0.465 133 E N -0.122 120.089 120.200 0.019 0.000 2.107 133 E HA -0.112 4.238 4.350 -0.000 0.000 0.191 133 E C 2.094 178.705 176.600 0.019 0.000 0.982 133 E CA 0.453 56.866 56.400 0.023 0.000 0.809 133 E CB -0.022 29.703 29.700 0.041 0.000 0.756 133 E HN 0.144 nan 8.360 nan 0.000 0.459 134 R N 1.485 122.001 120.500 0.028 0.000 2.073 134 R HA -0.144 4.196 4.340 -0.000 0.000 0.234 134 R C 2.013 178.280 176.300 -0.056 0.000 1.134 134 R CA 1.515 57.612 56.100 -0.005 0.000 0.952 134 R CB 0.019 30.267 30.300 -0.086 0.000 0.850 134 R HN 0.083 nan 8.270 nan 0.000 0.433 135 E N -0.049 120.105 120.200 -0.077 0.000 2.204 135 E HA -0.155 4.195 4.350 -0.000 0.000 0.195 135 E C 1.624 178.198 176.600 -0.043 0.000 0.990 135 E CA 1.252 57.609 56.400 -0.072 0.000 0.821 135 E CB -0.164 29.494 29.700 -0.070 0.000 0.750 135 E HN 0.495 nan 8.360 nan 0.000 0.477 136 A N 0.427 123.230 122.820 -0.029 0.000 2.238 136 A HA 0.293 4.613 4.320 -0.000 0.000 0.208 136 A C 1.759 179.333 177.584 -0.017 0.000 1.177 136 A CA 0.921 52.947 52.037 -0.018 0.000 0.804 136 A CB -0.208 18.786 19.000 -0.010 0.000 0.823 136 A HN 0.302 nan 8.150 nan 0.000 0.482 137 G N -0.152 108.635 108.800 -0.021 0.000 2.143 137 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.249 137 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.249 137 G C 0.537 175.423 174.900 -0.023 0.000 0.981 137 G CA 0.430 45.517 45.100 -0.021 0.000 0.665 137 G HN 1.286 nan 8.290 nan 0.000 0.528 138 I N -2.626 117.932 120.570 -0.020 0.000 3.889 138 I HA 0.367 4.537 4.170 -0.000 0.000 0.332 138 I C 1.663 177.754 176.117 -0.044 0.000 1.493 138 I CA 0.345 61.628 61.300 -0.029 0.000 1.158 138 I CB -0.104 37.889 38.000 -0.012 0.000 1.117 138 I HN -0.095 nan 8.210 nan 0.000 0.411 139 T N 1.069 115.600 114.554 -0.038 0.000 2.665 139 T HA -0.255 4.095 4.350 -0.000 0.000 0.268 139 T C 1.647 176.241 174.700 -0.176 0.000 1.035 139 T CA 2.467 64.543 62.100 -0.039 0.000 1.151 139 T CB -0.137 68.736 68.868 0.009 0.000 0.862 139 T HN 0.624 nan 8.240 nan 0.000 0.438 140 E N 0.760 120.788 120.200 -0.288 0.000 2.077 140 E HA -0.172 4.178 4.350 -0.000 0.000 0.193 140 E C 2.309 178.528 176.600 -0.635 0.000 0.989 140 E CA 1.097 57.105 56.400 -0.652 0.000 0.800 140 E CB -0.065 29.326 29.700 -0.516 0.000 0.746 140 E HN 0.382 nan 8.360 nan 0.000 0.452 141 K N 0.185 120.429 120.400 -0.259 0.000 2.009 141 K HA -0.169 4.151 4.320 -0.000 0.000 0.210 141 K C 2.040 178.605 176.600 -0.059 0.000 1.049 141 K CA 1.724 57.957 56.287 -0.089 0.000 0.929 141 K CB -0.065 32.419 32.500 -0.027 0.000 0.714 141 K HN 0.068 nan 8.250 nan 0.000 0.440 142 V N 1.309 121.184 119.914 -0.065 0.000 2.307 142 V HA -0.219 3.901 4.120 -0.000 0.000 0.245 142 V C 2.396 178.468 176.094 -0.037 0.000 1.045 142 V CA 1.803 64.090 62.300 -0.022 0.000 1.024 142 V CB -0.344 31.485 31.823 0.011 0.000 0.651 142 V HN 0.421 nan 8.190 nan 0.000 0.449 143 V N -3.055 116.801 119.914 -0.096 0.000 2.626 143 V HA -0.127 3.993 4.120 -0.000 0.000 0.252 143 V C 2.289 178.346 176.094 -0.061 0.000 1.067 143 V CA 1.638 63.894 62.300 -0.073 0.000 1.081 143 V CB -0.996 30.761 31.823 -0.110 0.000 0.686 143 V HN 0.338 nan 8.190 nan 0.000 0.468 144 F N 2.465 122.261 119.950 -0.258 0.000 2.234 144 F HA 0.101 4.629 4.527 0.000 0.000 0.296 144 F C 2.626 178.229 175.800 -0.329 0.000 1.089 144 F CA 0.983 58.700 58.000 -0.473 0.000 1.343 144 F CB -0.931 37.926 39.000 -0.238 0.000 1.040 144 F HN 0.466 nan 8.300 nan 0.000 0.498 145 E N 0.046 120.267 120.200 0.036 0.000 2.152 145 E HA -0.191 4.159 4.350 -0.000 0.000 0.192 145 E C 1.714 178.296 176.600 -0.030 0.000 0.983 145 E CA 1.027 57.441 56.400 0.023 0.000 0.818 145 E CB -0.640 29.091 29.700 0.051 0.000 0.758 145 E HN 0.453 nan 8.360 nan 0.000 0.467 146 Q N 0.530 120.303 119.800 -0.045 0.000 2.172 146 Q HA -0.056 4.284 4.340 -0.000 0.000 0.200 146 Q C 2.008 177.946 176.000 -0.103 0.000 0.964 146 Q CA 1.796 57.570 55.803 -0.048 0.000 0.855 146 Q CB 0.019 28.745 28.738 -0.020 0.000 0.918 146 Q HN 0.305 nan 8.270 nan 0.000 0.444 147 T N 1.108 115.533 114.554 -0.215 0.000 2.904 147 T HA -0.120 4.230 4.350 -0.000 0.000 0.267 147 T C 1.672 176.165 174.700 -0.345 0.000 1.059 147 T CA 1.115 63.016 62.100 -0.332 0.000 1.137 147 T CB -0.030 68.462 68.868 -0.628 0.000 0.879 147 T HN 0.226 nan 8.240 nan 0.000 0.467 148 K N 1.218 121.432 120.400 -0.309 0.000 2.097 148 K HA 0.048 4.368 4.320 -0.000 0.000 0.205 148 K C 2.484 179.122 176.600 0.062 0.000 1.050 148 K CA 1.037 57.326 56.287 0.002 0.000 0.938 148 K CB -0.280 32.317 32.500 0.162 0.000 0.718 148 K HN 0.254 nan 8.250 nan 0.000 0.442 149 A N 1.244 124.070 122.820 0.009 0.000 1.940 149 A HA -0.136 4.183 4.320 -0.000 0.000 0.219 149 A C 2.034 179.620 177.584 0.002 0.000 1.176 149 A CA 1.448 53.492 52.037 0.012 0.000 0.631 149 A CB -0.505 18.492 19.000 -0.005 0.000 0.814 149 A HN 0.349 nan 8.150 nan 0.000 0.446 150 I N -0.552 120.010 120.570 -0.013 0.000 2.193 150 I HA -0.207 3.963 4.170 -0.000 0.000 0.240 150 I C 2.953 179.072 176.117 0.002 0.000 1.084 150 I CA 1.025 62.309 61.300 -0.027 0.000 1.365 150 I CB -0.330 37.649 38.000 -0.035 0.000 1.064 150 I HN 0.327 nan 8.210 nan 0.000 0.410 151 A N 0.099 122.997 122.820 0.130 0.000 1.972 151 A HA -0.219 4.101 4.320 -0.000 0.000 0.219 151 A C 1.790 179.525 177.584 0.253 0.000 1.169 151 A CA 1.818 54.058 52.037 0.337 0.000 0.635 151 A CB -0.541 18.812 19.000 0.587 0.000 0.810 151 A HN 0.324 nan 8.150 nan 0.000 0.446 152 D N -0.115 120.391 120.400 0.176 0.000 2.392 152 D HA -0.029 4.611 4.640 -0.000 0.000 0.228 152 D C 0.723 177.054 176.300 0.052 0.000 1.003 152 D CA 0.572 54.646 54.000 0.124 0.000 0.917 152 D CB -0.052 40.812 40.800 0.107 0.000 0.890 152 D HN 0.395 nan 8.370 nan 0.000 0.532 153 N N -0.449 118.254 118.700 0.005 0.000 2.197 153 N HA 0.060 4.799 4.740 -0.000 0.000 0.228 153 N C -0.793 174.646 175.510 -0.118 0.000 1.212 153 N CA 0.033 53.054 53.050 -0.049 0.000 0.883 153 N CB 2.144 40.596 38.487 -0.058 0.000 1.107 153 N HN -0.079 nan 8.380 nan 0.000 0.519 154 V N 1.535 121.350 119.914 -0.164 0.000 2.370 154 V HA 0.264 4.384 4.120 -0.000 0.000 0.283 154 V C 1.004 176.959 176.094 -0.232 0.000 1.023 154 V CA -0.382 61.700 62.300 -0.363 0.000 0.857 154 V CB 2.141 33.408 31.823 -0.926 0.000 0.985 154 V HN -0.030 nan 8.190 nan 0.000 0.443 155 K N 1.954 122.241 120.400 -0.188 0.000 2.334 155 K HA 0.157 4.477 4.320 -0.000 0.000 0.195 155 K C -0.058 176.507 176.600 -0.057 0.000 1.045 155 K CA 0.337 56.578 56.287 -0.077 0.000 1.004 155 K CB 0.444 32.911 32.500 -0.055 0.000 0.837 155 K HN 0.705 nan 8.250 nan 0.000 0.510 156 D N -1.294 119.011 120.400 -0.157 0.000 2.736 156 D HA 0.123 4.763 4.640 -0.000 0.000 0.243 156 D C -0.488 175.705 176.300 -0.178 0.000 1.304 156 D CA -0.598 53.356 54.000 -0.077 0.000 0.934 156 D CB 0.583 41.348 40.800 -0.058 0.000 1.382 156 D HN -0.069 nan 8.370 nan 0.000 0.571 157 W N 2.290 123.585 121.300 -0.009 0.000 2.905 157 W HA 0.039 4.699 4.660 0.000 0.000 0.251 157 W C 2.137 178.653 176.519 -0.005 0.000 1.305 157 W CA 0.032 57.375 57.345 -0.003 0.000 1.465 157 W CB 0.146 29.611 29.460 0.009 0.000 1.122 157 W HN 0.376 nan 8.180 nan 0.000 0.659 158 S N 0.317 116.104 115.700 0.145 0.000 2.407 158 S HA -0.193 4.277 4.470 -0.000 0.000 0.235 158 S C 1.539 176.169 174.600 0.051 0.000 1.036 158 S CA 1.295 59.548 58.200 0.089 0.000 1.013 158 S CB -0.215 63.007 63.200 0.036 0.000 0.820 158 S HN 0.173 nan 8.310 nan 0.000 0.476 159 K N 0.835 121.222 120.400 -0.023 0.000 2.399 159 K HA 0.340 4.660 4.320 -0.000 0.000 0.204 159 K C -0.519 176.047 176.600 -0.057 0.000 1.023 159 K CA 0.070 56.289 56.287 -0.113 0.000 1.127 159 K CB 0.785 33.151 32.500 -0.222 0.000 0.856 159 K HN 0.174 nan 8.250 nan 0.000 0.514 160 V N 1.417 121.348 119.914 0.027 0.000 2.513 160 V HA 0.366 4.486 4.120 -0.000 0.000 0.299 160 V C -0.226 175.933 176.094 0.109 0.000 1.035 160 V CA -0.887 61.436 62.300 0.039 0.000 0.889 160 V CB 2.292 34.054 31.823 -0.102 0.000 0.988 160 V HN -0.227 nan 8.190 nan 0.000 0.440 161 V N 5.737 125.672 119.914 0.034 0.000 2.483 161 V HA 0.413 4.533 4.120 -0.000 0.000 0.297 161 V C -0.555 175.481 176.094 -0.097 0.000 1.027 161 V CA -0.615 61.594 62.300 -0.150 0.000 0.855 161 V CB 1.713 33.175 31.823 -0.601 0.000 0.995 161 V HN 0.571 nan 8.190 nan 0.000 0.424 162 L N 4.458 125.652 121.223 -0.049 0.000 2.305 162 L HA 0.737 5.077 4.340 -0.000 0.000 0.281 162 L C 0.480 177.305 176.870 -0.075 0.000 1.085 162 L CA 0.267 55.090 54.840 -0.028 0.000 0.813 162 L CB 1.313 43.380 42.059 0.013 0.000 1.157 162 L HN 0.797 nan 8.230 nan 0.000 0.436 163 A N 4.142 126.929 122.820 -0.053 0.000 2.319 163 A HA 0.463 4.783 4.320 -0.000 0.000 0.310 163 A C -1.530 176.049 177.584 -0.008 0.000 1.152 163 A CA -0.486 51.523 52.037 -0.047 0.000 0.783 163 A CB 0.454 19.418 19.000 -0.060 0.000 1.184 163 A HN 0.532 nan 8.150 nan 0.000 0.474 164 Y N 2.654 122.880 120.300 -0.125 0.000 2.367 164 Y HA 0.496 5.046 4.550 -0.000 0.000 0.342 164 Y C -0.171 175.657 175.900 -0.121 0.000 0.979 164 Y CA -0.998 57.047 58.100 -0.092 0.000 1.161 164 Y CB 0.915 39.325 38.460 -0.082 0.000 1.155 164 Y HN 0.704 nan 8.280 nan 0.000 0.503 165 E N 8.008 127.830 120.200 -0.630 0.000 2.518 165 E HA 0.315 4.665 4.350 -0.000 0.000 0.240 165 E C -3.071 173.102 176.600 -0.713 0.000 0.996 165 E CA -2.472 53.501 56.400 -0.712 0.000 0.768 165 E CB 1.051 30.503 29.700 -0.412 0.000 1.329 165 E HN 0.365 nan 8.360 nan 0.000 0.408 166 P HA -0.105 nan 4.420 nan 0.000 0.260 166 P C 1.108 177.962 177.300 -0.743 0.000 1.185 166 P CA -0.043 62.572 63.100 -0.809 0.000 0.763 166 P CB 1.348 32.386 31.700 -1.104 0.000 0.776 167 V N 4.411 124.075 119.914 -0.416 0.000 2.469 167 V HA -0.203 3.917 4.120 -0.000 0.000 0.251 167 V C 2.250 178.216 176.094 -0.213 0.000 1.064 167 V CA 1.942 64.087 62.300 -0.259 0.000 1.066 167 V CB -1.397 30.314 31.823 -0.187 0.000 0.667 167 V HN 0.704 nan 8.190 nan 0.000 0.461 168 W N 0.541 121.811 121.300 -0.049 0.000 2.525 168 W HA 0.139 4.799 4.660 0.000 0.000 0.259 168 W C 1.845 178.361 176.519 -0.005 0.000 1.253 168 W CA 0.810 58.140 57.345 -0.024 0.000 1.262 168 W CB -0.772 28.684 29.460 -0.008 0.000 1.122 168 W HN 0.318 nan 8.180 nan 0.000 0.607 169 A N 0.741 123.291 122.820 -0.450 0.000 2.308 169 A HA 0.283 4.603 4.320 -0.000 0.000 0.217 169 A C 0.668 178.141 177.584 -0.185 0.000 1.216 169 A CA -0.114 51.736 52.037 -0.311 0.000 0.864 169 A CB -0.459 18.188 19.000 -0.588 0.000 0.902 169 A HN 0.170 nan 8.150 nan 0.000 0.499 170 I N -0.133 120.329 120.570 -0.179 0.000 2.325 170 I HA 0.440 4.610 4.170 -0.000 0.000 0.291 170 I C 1.487 177.574 176.117 -0.050 0.000 1.019 170 I CA 0.690 61.917 61.300 -0.122 0.000 1.302 170 I CB 1.153 39.073 38.000 -0.133 0.000 1.401 170 I HN 0.362 nan 8.210 nan 0.000 0.485 171 G N 3.836 112.617 108.800 -0.031 0.000 2.257 171 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.267 171 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.267 171 G C 1.006 175.912 174.900 0.010 0.000 0.984 171 G CA 0.988 46.085 45.100 -0.006 0.000 0.626 171 G HN 0.663 nan 8.290 nan 0.000 0.540 172 T N -2.313 112.253 114.554 0.020 0.000 3.054 172 T HA 0.408 4.758 4.350 -0.000 0.000 0.259 172 T C 2.594 177.326 174.700 0.054 0.000 1.092 172 T CA 1.723 63.850 62.100 0.045 0.000 1.121 172 T CB 0.163 69.077 68.868 0.077 0.000 0.912 172 T HN 2.215 nan 8.240 nan 0.000 0.489 173 G N 1.763 110.594 108.800 0.051 0.000 2.176 173 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.253 173 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.253 173 G C 0.095 175.049 174.900 0.091 0.000 0.979 173 G CA 0.097 45.233 45.100 0.059 0.000 0.641 173 G HN 0.611 nan 8.290 nan 0.000 0.530 174 K N 2.344 122.821 120.400 0.129 0.000 2.184 174 K HA 0.381 4.701 4.320 -0.000 0.000 0.259 174 K C 0.234 176.985 176.600 0.252 0.000 1.119 174 K CA -0.109 56.301 56.287 0.206 0.000 0.991 174 K CB 0.507 33.176 32.500 0.282 0.000 1.522 174 K HN 0.245 nan 8.250 nan 0.000 0.405 175 T N 1.337 116.008 114.554 0.196 0.000 2.918 175 T HA 0.165 4.515 4.350 -0.000 0.000 0.302 175 T C 0.594 175.461 174.700 0.278 0.000 1.045 175 T CA -0.587 61.633 62.100 0.201 0.000 1.114 175 T CB 1.055 70.010 68.868 0.145 0.000 0.965 175 T HN 0.541 nan 8.240 nan 0.000 0.540 176 A N 2.696 125.667 122.820 0.252 0.000 2.407 176 A HA 0.501 4.820 4.320 -0.000 0.000 0.248 176 A C 1.083 178.725 177.584 0.096 0.000 1.082 176 A CA -0.666 51.555 52.037 0.307 0.000 0.785 176 A CB -0.198 18.938 19.000 0.227 0.000 1.020 176 A HN 0.947 nan 8.150 nan 0.000 0.489 177 T N 0.301 114.928 114.554 0.122 0.000 2.813 177 T HA 0.304 4.653 4.350 -0.000 0.000 0.297 177 T C -1.771 172.922 174.700 -0.011 0.000 1.036 177 T CA -0.888 61.242 62.100 0.049 0.000 1.044 177 T CB 0.329 69.232 68.868 0.058 0.000 0.993 177 T HN 0.359 nan 8.240 nan 0.000 0.535 178 P HA -0.142 nan 4.420 nan 0.000 0.216 178 P C 1.637 178.932 177.300 -0.009 0.000 1.157 178 P CA 1.230 64.313 63.100 -0.029 0.000 0.880 178 P CB 0.002 31.706 31.700 0.006 0.000 0.791 179 Q N -0.675 119.137 119.800 0.020 0.000 2.084 179 Q HA -0.158 4.182 4.340 -0.000 0.000 0.202 179 Q C 2.343 178.366 176.000 0.038 0.000 0.978 179 Q CA 1.537 57.358 55.803 0.030 0.000 0.844 179 Q CB -0.908 27.850 28.738 0.033 0.000 0.898 179 Q HN 0.396 nan 8.270 nan 0.000 0.426 180 Q N -0.433 119.407 119.800 0.066 0.000 2.084 180 Q HA -0.125 4.215 4.340 -0.000 0.000 0.202 180 Q C 2.034 178.120 176.000 0.143 0.000 0.978 180 Q CA 1.313 57.191 55.803 0.126 0.000 0.844 180 Q CB -0.231 28.636 28.738 0.215 0.000 0.898 180 Q HN 0.442 nan 8.270 nan 0.000 0.426 181 A N 0.789 123.652 122.820 0.071 0.000 1.845 181 A HA -0.283 4.037 4.320 -0.000 0.000 0.215 181 A C 2.037 179.604 177.584 -0.029 0.000 1.195 181 A CA 1.754 53.811 52.037 0.034 0.000 0.616 181 A CB -0.767 18.058 19.000 -0.293 0.000 0.832 181 A HN 0.301 nan 8.150 nan 0.000 0.443 182 Q N 0.173 119.926 119.800 -0.079 0.000 2.152 182 Q HA -0.241 4.099 4.340 -0.000 0.000 0.206 182 Q C 1.897 177.895 176.000 -0.003 0.000 0.985 182 Q CA 2.464 58.236 55.803 -0.052 0.000 0.863 182 Q CB -0.430 28.297 28.738 -0.019 0.000 0.904 182 Q HN 0.771 nan 8.270 nan 0.000 0.422 183 E N -1.161 119.047 120.200 0.013 0.000 2.051 183 E HA -0.160 4.190 4.350 -0.000 0.000 0.192 183 E C 1.779 178.386 176.600 0.011 0.000 0.991 183 E CA 1.680 58.087 56.400 0.012 0.000 0.799 183 E CB 0.038 29.750 29.700 0.021 0.000 0.748 183 E HN 0.330 nan 8.360 nan 0.000 0.449 184 V N 0.856 120.765 119.914 -0.008 0.000 2.453 184 V HA -0.208 3.912 4.120 -0.000 0.000 0.247 184 V C 2.190 178.256 176.094 -0.046 0.000 1.048 184 V CA 1.826 64.038 62.300 -0.148 0.000 1.049 184 V CB -0.696 30.804 31.823 -0.539 0.000 0.672 184 V HN 0.397 nan 8.190 nan 0.000 0.457 185 H N -0.349 118.662 119.070 -0.098 0.000 2.423 185 H HA -0.149 4.407 4.556 0.000 0.000 0.297 185 H C 2.426 177.755 175.328 0.001 0.000 1.075 185 H CA 1.647 57.681 56.048 -0.024 0.000 1.342 185 H CB 0.387 30.169 29.762 0.034 0.000 1.395 185 H HN 0.537 nan 8.280 nan 0.000 0.530 186 E N 1.468 121.739 120.200 0.119 0.000 2.046 186 E HA -0.127 4.223 4.350 -0.000 0.000 0.190 186 E C 1.944 178.594 176.600 0.083 0.000 0.982 186 E CA 0.688 57.125 56.400 0.061 0.000 0.800 186 E CB 0.243 29.942 29.700 -0.001 0.000 0.756 186 E HN 0.321 nan 8.360 nan 0.000 0.449 187 K N 0.194 120.660 120.400 0.110 0.000 2.097 187 K HA -0.108 4.212 4.320 -0.000 0.000 0.206 187 K C 2.216 178.997 176.600 0.301 0.000 1.049 187 K CA 1.025 57.445 56.287 0.220 0.000 0.933 187 K CB -0.051 32.596 32.500 0.244 0.000 0.717 187 K HN 0.175 nan 8.250 nan 0.000 0.442 188 L N 0.308 121.664 121.223 0.221 0.000 2.093 188 L HA -0.145 4.195 4.340 -0.000 0.000 0.208 188 L C 2.616 179.549 176.870 0.104 0.000 1.085 188 L CA 1.102 56.038 54.840 0.161 0.000 0.755 188 L CB -0.283 41.781 42.059 0.009 0.000 0.904 188 L HN 0.137 nan 8.230 nan 0.000 0.435 189 R N 0.058 120.601 120.500 0.072 0.000 2.115 189 R HA -0.112 4.228 4.340 -0.000 0.000 0.230 189 R C 2.218 178.540 176.300 0.036 0.000 1.111 189 R CA 1.184 57.307 56.100 0.039 0.000 0.976 189 R CB -0.297 30.023 30.300 0.034 0.000 0.870 189 R HN 0.402 nan 8.270 nan 0.000 0.445 190 G N -0.453 108.384 108.800 0.062 0.000 2.403 190 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.216 190 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.216 190 G C 1.136 176.046 174.900 0.016 0.000 1.154 190 G CA 0.339 45.461 45.100 0.035 0.000 0.784 190 G HN 0.520 nan 8.290 nan 0.000 0.538 191 W N 1.122 122.306 121.300 -0.194 0.000 2.355 191 W HA -0.015 4.644 4.660 -0.002 0.000 0.309 191 W C 2.298 178.738 176.519 -0.131 0.000 1.206 191 W CA 1.137 58.286 57.345 -0.327 0.000 1.284 191 W CB -0.168 28.794 29.460 -0.830 0.000 1.145 191 W HN 0.097 nan 8.180 nan 0.000 0.502 192 L N 0.747 122.087 121.223 0.194 0.000 2.079 192 L HA -0.253 4.087 4.340 -0.000 0.000 0.210 192 L C 2.587 179.376 176.870 -0.135 0.000 1.081 192 L CA 1.889 56.744 54.840 0.024 0.000 0.752 192 L CB -0.932 41.075 42.059 -0.086 0.000 0.896 192 L HN 0.012 nan 8.230 nan 0.000 0.433 193 K N -0.124 120.210 120.400 -0.110 0.000 2.097 193 K HA -0.170 4.150 4.320 -0.000 0.000 0.205 193 K C 1.931 178.421 176.600 -0.183 0.000 1.050 193 K CA 1.849 58.057 56.287 -0.132 0.000 0.938 193 K CB 0.049 32.494 32.500 -0.092 0.000 0.718 193 K HN 0.410 nan 8.250 nan 0.000 0.442 194 T N -3.213 111.202 114.554 -0.232 0.000 3.044 194 T HA 0.057 4.407 4.350 -0.000 0.000 0.250 194 T C 1.068 175.395 174.700 -0.621 0.000 1.081 194 T CA 0.341 62.219 62.100 -0.370 0.000 1.040 194 T CB -0.096 68.547 68.868 -0.375 0.000 0.962 194 T HN 0.282 nan 8.240 nan 0.000 0.506 195 H N -0.502 118.204 119.070 -0.606 0.000 2.729 195 H HA 0.519 5.075 4.556 -0.001 0.000 0.263 195 H C 1.526 176.626 175.328 -0.380 0.000 0.961 195 H CA 0.342 55.993 56.048 -0.662 0.000 1.217 195 H CB 0.656 29.587 29.762 -1.386 0.000 1.447 195 H HN 0.222 nan 8.280 nan 0.000 0.496 196 V N -1.002 118.786 119.914 -0.209 0.000 4.255 196 V HA 0.325 4.445 4.120 -0.000 0.000 0.186 196 V C 0.367 176.362 176.094 -0.165 0.000 1.068 196 V CA 0.487 62.696 62.300 -0.152 0.000 1.418 196 V CB 0.645 32.306 31.823 -0.270 0.000 1.876 196 V HN 0.391 nan 8.190 nan 0.000 0.469 197 S N -1.283 114.302 115.700 -0.192 0.000 2.611 197 S HA 0.333 4.803 4.470 -0.000 0.000 0.268 197 S C -0.025 174.488 174.600 -0.144 0.000 1.156 197 S CA 0.183 58.296 58.200 -0.145 0.000 0.817 197 S CB 1.595 64.730 63.200 -0.107 0.000 1.122 197 S HN 0.399 nan 8.310 nan 0.000 0.466 198 D N 1.006 121.342 120.400 -0.107 0.000 2.117 198 D HA 0.051 4.691 4.640 -0.000 0.000 0.198 198 D C 2.130 178.383 176.300 -0.079 0.000 0.982 198 D CA 1.926 55.874 54.000 -0.087 0.000 0.828 198 D CB -0.385 40.376 40.800 -0.064 0.000 0.967 198 D HN 0.735 nan 8.370 nan 0.000 0.464 199 A N -0.127 122.653 122.820 -0.068 0.000 1.940 199 A HA -0.144 4.176 4.320 -0.000 0.000 0.219 199 A C 2.458 180.000 177.584 -0.071 0.000 1.176 199 A CA 1.598 53.605 52.037 -0.050 0.000 0.631 199 A CB -0.849 18.131 19.000 -0.032 0.000 0.814 199 A HN 0.245 nan 8.150 nan 0.000 0.446 200 V N -0.449 119.385 119.914 -0.134 0.000 2.379 200 V HA -0.181 3.939 4.120 -0.000 0.000 0.245 200 V C 3.028 178.992 176.094 -0.216 0.000 1.044 200 V CA 1.727 63.894 62.300 -0.223 0.000 1.036 200 V CB -1.011 30.528 31.823 -0.472 0.000 0.664 200 V HN 0.618 nan 8.190 nan 0.000 0.453 201 A N -0.584 122.124 122.820 -0.187 0.000 1.972 201 A HA -0.312 4.008 4.320 -0.000 0.000 0.219 201 A C 2.226 179.771 177.584 -0.064 0.000 1.169 201 A CA 2.166 54.127 52.037 -0.127 0.000 0.635 201 A CB -0.470 18.471 19.000 -0.097 0.000 0.810 201 A HN 0.638 nan 8.150 nan 0.000 0.446 202 Q N -0.047 119.724 119.800 -0.048 0.000 2.269 202 Q HA -0.077 4.262 4.340 -0.000 0.000 0.201 202 Q C 1.704 177.707 176.000 0.004 0.000 0.946 202 Q CA 1.621 57.416 55.803 -0.014 0.000 0.877 202 Q CB -0.044 28.686 28.738 -0.013 0.000 0.963 202 Q HN 0.702 nan 8.270 nan 0.000 0.472 203 S N -1.452 114.249 115.700 0.002 0.000 2.523 203 S HA 0.165 4.635 4.470 -0.000 0.000 0.217 203 S C 0.426 175.054 174.600 0.047 0.000 0.996 203 S CA -0.365 57.854 58.200 0.032 0.000 0.921 203 S CB 0.531 63.756 63.200 0.042 0.000 0.829 203 S HN 0.081 nan 8.310 nan 0.000 0.495 204 T N 3.731 118.301 114.554 0.027 0.000 2.794 204 T HA 0.421 4.771 4.350 -0.000 0.000 0.296 204 T C -0.059 174.659 174.700 0.030 0.000 0.949 204 T CA -0.253 61.879 62.100 0.054 0.000 1.101 204 T CB 0.579 69.471 68.868 0.040 0.000 0.905 204 T HN 0.164 nan 8.240 nan 0.000 0.516 205 R N 2.503 123.010 120.500 0.012 0.000 2.441 205 R HA 0.505 4.845 4.340 -0.000 0.000 0.284 205 R C -0.245 176.022 176.300 -0.055 0.000 1.070 205 R CA -0.131 55.953 56.100 -0.028 0.000 1.047 205 R CB 0.307 30.550 30.300 -0.095 0.000 1.016 205 R HN 0.588 nan 8.270 nan 0.000 0.477 206 I N 5.232 125.788 120.570 -0.024 0.000 2.439 206 I HA 0.371 4.541 4.170 -0.000 0.000 0.285 206 I C -0.213 175.917 176.117 0.022 0.000 1.021 206 I CA -0.722 60.541 61.300 -0.060 0.000 1.091 206 I CB 1.153 39.096 38.000 -0.093 0.000 1.242 206 I HN 0.541 nan 8.210 nan 0.000 0.439 207 I N 2.890 123.460 120.570 -0.000 0.000 2.797 207 I HA 0.568 4.737 4.170 -0.000 0.000 0.307 207 I C -1.432 174.849 176.117 0.274 0.000 1.033 207 I CA -0.902 60.461 61.300 0.104 0.000 1.071 207 I CB 2.145 40.136 38.000 -0.016 0.000 1.255 207 I HN 0.473 nan 8.210 nan 0.000 0.445 208 Y N 2.481 122.935 120.300 0.257 0.000 2.360 208 Y HA 0.792 5.343 4.550 0.000 0.000 0.337 208 Y C -0.182 175.856 175.900 0.230 0.000 1.039 208 Y CA -0.482 57.812 58.100 0.324 0.000 1.109 208 Y CB 1.764 40.428 38.460 0.340 0.000 1.201 208 Y HN 0.843 nan 8.280 nan 0.000 0.458 209 G N 1.793 110.021 108.800 -0.953 0.000 2.638 209 G HA2 0.560 4.520 3.960 -0.000 0.000 0.302 209 G HA3 0.560 4.520 3.960 -0.000 0.000 0.302 209 G C -0.789 173.535 174.900 -0.960 0.000 1.365 209 G CA -0.677 44.009 45.100 -0.691 0.000 0.987 209 G HN 1.399 nan 8.290 nan 0.000 0.495 210 G N -0.074 108.414 108.800 -0.520 0.000 2.486 210 G HA2 0.411 4.371 3.960 -0.000 0.000 0.220 210 G HA3 0.411 4.371 3.960 -0.000 0.000 0.220 210 G C 0.256 175.120 174.900 -0.061 0.000 1.313 210 G CA 0.154 45.059 45.100 -0.326 0.000 1.187 210 G HN 1.786 nan 8.290 nan 0.000 0.599 211 S N -1.583 114.097 115.700 -0.033 0.000 3.631 211 S HA -0.208 4.262 4.470 -0.000 0.000 0.366 211 S C 0.946 175.586 174.600 0.066 0.000 0.993 211 S CA 0.776 58.992 58.200 0.027 0.000 1.167 211 S CB -1.257 61.969 63.200 0.043 0.000 0.909 211 S HN 1.713 nan 8.310 nan 0.000 0.478 212 V N 1.820 121.764 119.914 0.050 0.000 2.686 212 V HA 0.608 4.728 4.120 -0.000 0.000 0.295 212 V C 0.983 177.053 176.094 -0.040 0.000 1.055 212 V CA 0.505 62.800 62.300 -0.009 0.000 1.050 212 V CB 1.425 33.182 31.823 -0.110 0.000 0.984 212 V HN 0.744 nan 8.190 nan 0.000 0.482 213 T N 0.667 115.181 114.554 -0.067 0.000 2.812 213 T HA 0.542 4.892 4.350 -0.000 0.000 0.294 213 T C 0.992 175.657 174.700 -0.059 0.000 1.159 213 T CA -0.005 62.074 62.100 -0.034 0.000 1.008 213 T CB 1.585 70.450 68.868 -0.005 0.000 1.289 213 T HN 0.676 nan 8.240 nan 0.000 0.514 214 G N -0.541 108.246 108.800 -0.022 0.000 2.484 214 G HA2 0.204 4.164 3.960 -0.000 0.000 0.218 214 G HA3 0.204 4.164 3.960 -0.000 0.000 0.218 214 G C 1.323 176.214 174.900 -0.015 0.000 1.130 214 G CA 0.590 45.678 45.100 -0.019 0.000 0.784 214 G HN 1.089 nan 8.290 nan 0.000 0.543 215 G N 0.956 109.750 108.800 -0.009 0.000 2.430 215 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.216 215 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.216 215 G C 1.401 176.301 174.900 -0.001 0.000 1.146 215 G CA 0.933 46.032 45.100 -0.000 0.000 0.793 215 G HN 0.666 nan 8.290 nan 0.000 0.537 216 N N -0.249 118.444 118.700 -0.012 0.000 2.220 216 N HA -0.030 4.710 4.740 -0.000 0.000 0.195 216 N C 2.142 177.647 175.510 -0.008 0.000 1.123 216 N CA 0.580 53.629 53.050 -0.001 0.000 0.874 216 N CB -0.340 38.154 38.487 0.012 0.000 0.995 216 N HN 0.369 nan 8.380 nan 0.000 0.498 217 C N 0.707 119.962 119.300 -0.074 0.000 2.422 217 C HA 0.126 4.585 4.460 -0.000 0.000 0.279 217 C C 2.441 177.518 174.990 0.145 0.000 1.305 217 C CA 0.423 59.365 59.018 -0.127 0.000 1.757 217 C CB -1.122 26.423 27.740 -0.326 0.000 1.962 217 C HN 0.238 nan 8.230 nan 0.000 0.499 218 K N 0.878 121.335 120.400 0.095 0.000 2.057 218 K HA -0.055 4.265 4.320 -0.000 0.000 0.206 218 K C 2.436 179.097 176.600 0.101 0.000 1.050 218 K CA 1.522 57.871 56.287 0.102 0.000 0.935 218 K CB -0.150 32.377 32.500 0.045 0.000 0.715 218 K HN 0.529 nan 8.250 nan 0.000 0.439 219 E N 0.644 120.891 120.200 0.079 0.000 2.058 219 E HA -0.209 4.141 4.350 -0.000 0.000 0.194 219 E C 2.097 178.747 176.600 0.083 0.000 0.997 219 E CA 1.167 57.603 56.400 0.060 0.000 0.801 219 E CB -0.202 29.523 29.700 0.042 0.000 0.746 219 E HN 0.291 nan 8.360 nan 0.000 0.450 220 L N 0.462 121.770 121.223 0.141 0.000 2.046 220 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 220 L C 2.487 179.481 176.870 0.207 0.000 1.077 220 L CA 1.203 56.148 54.840 0.175 0.000 0.747 220 L CB -0.386 41.871 42.059 0.330 0.000 0.896 220 L HN 0.071 nan 8.230 nan 0.000 0.432 221 A N -0.566 122.455 122.820 0.334 0.000 2.119 221 A HA -0.123 4.196 4.320 -0.000 0.000 0.217 221 A C 2.376 180.010 177.584 0.083 0.000 1.153 221 A CA 1.367 53.548 52.037 0.240 0.000 0.692 221 A CB -0.444 18.778 19.000 0.370 0.000 0.799 221 A HN 0.510 nan 8.150 nan 0.000 0.458 222 S N -0.731 114.997 115.700 0.047 0.000 2.527 222 S HA 0.027 4.497 4.470 -0.000 0.000 0.222 222 S C 0.726 175.307 174.600 -0.032 0.000 0.985 222 S CA -0.142 58.047 58.200 -0.019 0.000 0.921 222 S CB -0.184 62.996 63.200 -0.034 0.000 0.772 222 S HN 0.476 nan 8.310 nan 0.000 0.529 223 Q N 1.917 121.733 119.800 0.026 0.000 2.330 223 Q HA 0.097 4.437 4.340 -0.000 0.000 0.279 223 Q C 0.949 177.034 176.000 0.141 0.000 1.024 223 Q CA 0.241 56.108 55.803 0.106 0.000 0.900 223 Q CB 0.339 29.130 28.738 0.089 0.000 1.221 223 Q HN 0.610 nan 8.270 nan 0.000 0.396 224 H N 0.673 119.744 119.070 0.002 0.000 2.390 224 H HA -0.094 4.462 4.556 -0.000 0.000 0.298 224 H C 0.277 175.625 175.328 0.034 0.000 1.106 224 H CA 1.410 57.467 56.048 0.016 0.000 1.297 224 H CB 0.235 30.007 29.762 0.016 0.000 1.375 224 H HN 0.523 nan 8.280 nan 0.000 0.509 225 D N 0.364 120.864 120.400 0.167 0.000 2.462 225 D HA 0.154 4.794 4.640 -0.000 0.000 0.221 225 D C -0.455 175.951 176.300 0.177 0.000 1.173 225 D CA 0.051 54.135 54.000 0.141 0.000 0.831 225 D CB 1.043 41.916 40.800 0.121 0.000 1.001 225 D HN 0.079 nan 8.370 nan 0.000 0.499 226 V N 2.037 121.999 119.914 0.081 0.000 2.333 226 V HA 0.106 4.226 4.120 -0.000 0.000 0.274 226 V C 0.571 176.705 176.094 0.068 0.000 1.028 226 V CA -0.316 61.998 62.300 0.023 0.000 0.851 226 V CB 1.806 33.537 31.823 -0.153 0.000 1.000 226 V HN -0.019 nan 8.190 nan 0.000 0.456 227 D N 4.033 124.470 120.400 0.062 0.000 2.368 227 D HA 0.394 5.034 4.640 -0.000 0.000 0.218 227 D C 0.838 176.936 176.300 -0.335 0.000 1.112 227 D CA 0.879 54.889 54.000 0.018 0.000 0.834 227 D CB 1.413 42.237 40.800 0.040 0.000 0.953 227 D HN 0.776 nan 8.370 nan 0.000 0.505 228 G N 0.096 108.523 108.800 -0.623 0.000 2.339 228 G HA2 0.224 4.183 3.960 -0.000 0.000 0.275 228 G HA3 0.224 4.183 3.960 -0.000 0.000 0.275 228 G C -1.819 172.581 174.900 -0.832 0.000 1.323 228 G CA -1.039 43.334 45.100 -1.213 0.000 0.927 228 G HN 0.029 nan 8.290 nan 0.000 0.486 229 F N -0.985 118.911 119.950 -0.089 0.000 2.619 229 F HA 0.720 5.247 4.527 0.000 0.000 0.308 229 F C -0.498 175.333 175.800 0.052 0.000 1.097 229 F CA -0.830 57.204 58.000 0.055 0.000 0.953 229 F CB 2.263 41.328 39.000 0.109 0.000 1.287 229 F HN 0.470 nan 8.300 nan 0.000 0.446 230 L N 3.612 124.965 121.223 0.217 0.000 2.301 230 L HA 0.678 5.018 4.340 -0.000 0.000 0.278 230 L C -1.126 175.792 176.870 0.081 0.000 1.022 230 L CA -0.616 54.289 54.840 0.110 0.000 0.854 230 L CB 0.837 42.904 42.059 0.014 0.000 1.226 230 L HN 0.384 nan 8.230 nan 0.000 0.429 231 V N 5.413 125.405 119.914 0.130 0.000 2.465 231 V HA 0.627 4.747 4.120 -0.000 0.000 0.279 231 V C 0.961 177.075 176.094 0.034 0.000 1.045 231 V CA 0.219 62.579 62.300 0.099 0.000 0.938 231 V CB 0.696 32.651 31.823 0.221 0.000 0.986 231 V HN 0.841 nan 8.190 nan 0.000 0.467 232 G N 3.144 111.950 108.800 0.010 0.000 2.756 232 G HA2 0.281 4.241 3.960 -0.000 0.000 0.203 232 G HA3 0.281 4.241 3.960 -0.000 0.000 0.203 232 G C 1.402 176.312 174.900 0.015 0.000 2.015 232 G CA 0.514 45.619 45.100 0.008 0.000 0.835 232 G HN 0.885 nan 8.290 nan 0.000 0.648 233 G N 0.939 109.744 108.800 0.009 0.000 2.469 233 G HA2 -0.006 3.954 3.960 -0.000 0.000 0.219 233 G HA3 -0.006 3.954 3.960 -0.000 0.000 0.219 233 G C 1.904 176.803 174.900 -0.001 0.000 1.150 233 G CA 1.845 46.947 45.100 0.003 0.000 0.763 233 G HN 0.861 nan 8.290 nan 0.000 0.561 234 A N 0.854 123.685 122.820 0.017 0.000 2.209 234 A HA 0.174 4.494 4.320 -0.000 0.000 0.212 234 A C 2.530 180.141 177.584 0.045 0.000 1.158 234 A CA 1.849 53.911 52.037 0.042 0.000 0.742 234 A CB -0.410 18.632 19.000 0.071 0.000 0.790 234 A HN 0.699 nan 8.150 nan 0.000 0.472 235 S N -0.540 115.124 115.700 -0.060 0.000 2.522 235 S HA 0.085 4.554 4.470 -0.000 0.000 0.227 235 S C 1.326 175.747 174.600 -0.298 0.000 0.986 235 S CA 0.641 58.599 58.200 -0.404 0.000 0.929 235 S CB -0.438 62.506 63.200 -0.427 0.000 0.769 235 S HN 0.457 nan 8.310 nan 0.000 0.529 236 L N -0.097 121.022 121.223 -0.173 0.000 2.591 236 L HA 0.355 4.695 4.340 -0.000 0.000 0.228 236 L C 0.581 177.363 176.870 -0.146 0.000 1.133 236 L CA 0.184 54.876 54.840 -0.246 0.000 0.880 236 L CB -0.070 41.864 42.059 -0.207 0.000 1.033 236 L HN 0.126 nan 8.230 nan 0.000 0.450 237 K N -0.837 119.534 120.400 -0.048 0.000 2.295 237 K HA 0.353 4.673 4.320 -0.000 0.000 0.239 237 K C -1.726 174.914 176.600 0.067 0.000 0.991 237 K CA -1.723 54.565 56.287 0.001 0.000 0.845 237 K CB 1.484 33.992 32.500 0.013 0.000 1.197 237 K HN -0.402 nan 8.250 nan 0.000 0.441 238 P HA -0.242 nan 4.420 nan 0.000 0.218 238 P C 0.500 177.857 177.300 0.095 0.000 1.148 238 P CA 1.211 64.355 63.100 0.073 0.000 0.822 238 P CB 0.142 31.866 31.700 0.040 0.000 0.784 239 E N -1.232 119.021 120.200 0.088 0.000 2.409 239 E HA -0.200 4.149 4.350 -0.000 0.000 0.198 239 E C 1.656 178.328 176.600 0.120 0.000 1.024 239 E CA 0.346 56.793 56.400 0.078 0.000 0.861 239 E CB -1.097 28.636 29.700 0.055 0.000 0.788 239 E HN 0.154 nan 8.360 nan 0.000 0.521 240 F N 2.067 122.026 119.950 0.016 0.000 2.192 240 F HA -0.198 4.329 4.527 -0.000 0.000 0.301 240 F C 1.920 177.743 175.800 0.038 0.000 1.079 240 F CA 1.119 59.138 58.000 0.032 0.000 1.303 240 F CB -0.262 38.773 39.000 0.058 0.000 1.024 240 F HN -0.108 nan 8.300 nan 0.000 0.494 241 V N 0.367 120.262 119.914 -0.031 0.000 2.407 241 V HA -0.298 3.822 4.120 -0.000 0.000 0.248 241 V C 2.145 178.180 176.094 -0.098 0.000 1.055 241 V CA 2.197 64.430 62.300 -0.113 0.000 1.049 241 V CB -0.690 31.120 31.823 -0.020 0.000 0.662 241 V HN 0.275 nan 8.190 nan 0.000 0.455 242 D N 0.018 120.393 120.400 -0.041 0.000 2.144 242 D HA -0.097 4.543 4.640 -0.000 0.000 0.200 242 D C 2.081 178.372 176.300 -0.014 0.000 0.978 242 D CA 1.274 55.262 54.000 -0.020 0.000 0.833 242 D CB -0.127 40.673 40.800 -0.001 0.000 0.961 242 D HN 0.408 nan 8.370 nan 0.000 0.470 243 I N 0.891 121.438 120.570 -0.039 0.000 2.286 243 I HA -0.220 3.950 4.170 -0.000 0.000 0.248 243 I C 2.420 178.593 176.117 0.094 0.000 1.115 243 I CA 0.672 61.964 61.300 -0.014 0.000 1.392 243 I CB -0.156 37.809 38.000 -0.059 0.000 1.065 243 I HN -0.061 nan 8.210 nan 0.000 0.418 244 I N 0.920 121.431 120.570 -0.099 0.000 2.264 244 I HA -0.280 3.890 4.170 -0.000 0.000 0.248 244 I C 1.180 177.349 176.117 0.087 0.000 1.111 244 I CA 1.309 62.582 61.300 -0.044 0.000 1.382 244 I CB -0.355 37.482 38.000 -0.271 0.000 1.060 244 I HN 0.309 nan 8.210 nan 0.000 0.418 245 N N 0.890 119.606 118.700 0.026 0.000 2.327 245 N HA 0.195 4.935 4.740 -0.000 0.000 0.231 245 N C 1.324 176.908 175.510 0.124 0.000 1.130 245 N CA 0.285 53.361 53.050 0.043 0.000 0.845 245 N CB 0.605 39.054 38.487 -0.062 0.000 1.073 245 N HN 0.193 nan 8.380 nan 0.000 0.496 246 A N 0.697 123.601 122.820 0.140 0.000 2.186 246 A HA -0.123 4.197 4.320 -0.000 0.000 0.219 246 A C 1.371 178.956 177.584 0.000 0.000 1.159 246 A CA 1.088 53.200 52.037 0.125 0.000 0.680 246 A CB -0.068 19.136 19.000 0.341 0.000 0.787 246 A HN 0.191 nan 8.150 nan 0.000 0.467 247 K N -0.037 120.295 120.400 -0.115 0.000 2.681 247 K HA 0.308 4.628 4.320 -0.000 0.000 0.211 247 K C -0.817 175.563 176.600 -0.367 0.000 1.075 247 K CA -0.124 56.001 56.287 -0.270 0.000 1.141 247 K CB 0.159 32.370 32.500 -0.482 0.000 0.896 247 K HN 0.585 nan 8.250 nan 0.000 0.470 248 H N 0.000 119.020 119.070 -0.084 0.000 2.539 248 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 248 H CA 0.000 56.012 56.048 -0.059 0.000 1.023 248 H CB 0.000 29.730 29.762 -0.053 0.000 1.292 248 H HN 0.000 nan 8.280 nan 0.000 0.496