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 1pd5_1_A DATA FIRST_RESID 6 DATA SEQUENCE TGYTTVDISQ WHRKEHFEAF QSVAQCTYNQ TVQLDITAFL KTVKKNKHKF DATA SEQUENCE YPAFIHILAR LMNAHPEFRM AMKDGELVIW DSVHPCYTVF HEQTETFSSL DATA SEQUENCE WSEYHDDFRQ FLHIYSQDVA CYGENLAYFP KGFIENMFFV SANPWVSFTS DATA SEQUENCE FDLNVANMDN FFAPVFTMGK YYTQGDKVLM PLAIQVHHAV CDGFHVGRML DATA SEQUENCE NELQQYCDEW QGG 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 6 T HA 0.000 nan 4.350 nan 0.000 0.228 6 T C 0.000 174.848 174.700 0.247 0.000 1.109 6 T CA 0.000 62.147 62.100 0.078 0.000 1.349 6 T CB 0.000 68.808 68.868 -0.100 0.000 0.612 7 G N 1.790 110.711 108.800 0.201 0.000 2.537 7 G HA2 0.684 4.644 3.960 0.001 0.000 0.273 7 G HA3 0.684 4.644 3.960 0.001 0.000 0.273 7 G C -0.768 174.324 174.900 0.320 0.000 1.189 7 G CA -0.696 44.495 45.100 0.152 0.000 0.881 7 G HN 1.253 nan 8.290 nan 0.000 0.535 8 Y N -1.941 118.432 120.300 0.121 0.000 2.725 8 Y HA 0.788 5.339 4.550 0.003 0.000 0.333 8 Y C -0.199 175.675 175.900 -0.042 0.000 1.242 8 Y CA -0.900 57.230 58.100 0.049 0.000 1.059 8 Y CB 1.000 39.457 38.460 -0.004 0.000 1.306 8 Y HN 0.888 nan 8.280 nan 0.000 0.454 9 T N -1.968 112.644 114.554 0.096 0.000 2.812 9 T HA 0.749 5.100 4.350 0.001 0.000 0.294 9 T C -1.093 173.613 174.700 0.009 0.000 1.159 9 T CA -0.921 61.171 62.100 -0.014 0.000 1.008 9 T CB 1.621 70.440 68.868 -0.082 0.000 1.289 9 T HN 0.779 nan 8.240 nan 0.000 0.514 10 T N 0.996 115.512 114.554 -0.062 0.000 2.856 10 T HA 0.624 4.975 4.350 0.001 0.000 0.283 10 T C -0.318 174.246 174.700 -0.226 0.000 1.008 10 T CA -0.532 61.501 62.100 -0.111 0.000 0.997 10 T CB 1.515 70.352 68.868 -0.050 0.000 0.992 10 T HN 0.635 nan 8.240 nan 0.000 0.454 11 V N 2.796 122.504 119.914 -0.343 0.000 2.546 11 V HA 0.215 4.336 4.120 0.001 0.000 0.284 11 V C 0.476 176.344 176.094 -0.377 0.000 1.050 11 V CA -0.540 61.461 62.300 -0.499 0.000 0.981 11 V CB 1.363 32.667 31.823 -0.864 0.000 0.990 11 V HN 0.811 nan 8.190 nan 0.000 0.474 12 D N 3.716 123.915 120.400 -0.334 0.000 2.517 12 D HA 0.188 4.829 4.640 0.001 0.000 0.220 12 D C 0.957 177.158 176.300 -0.165 0.000 1.158 12 D CA -0.275 53.604 54.000 -0.202 0.000 0.992 12 D CB 0.606 41.319 40.800 -0.145 0.000 1.058 12 D HN 0.370 nan 8.370 nan 0.000 0.516 13 I N 1.958 122.447 120.570 -0.134 0.000 2.248 13 I HA -0.305 3.866 4.170 0.001 0.000 0.248 13 I C 2.533 178.725 176.117 0.124 0.000 1.107 13 I CA 1.339 62.675 61.300 0.059 0.000 1.373 13 I CB -0.586 37.468 38.000 0.090 0.000 1.055 13 I HN 0.385 nan 8.210 nan 0.000 0.418 14 S N -0.259 115.470 115.700 0.048 0.000 2.481 14 S HA -0.114 4.356 4.470 0.001 0.000 0.231 14 S C 1.660 176.280 174.600 0.034 0.000 0.996 14 S CA 0.618 58.847 58.200 0.048 0.000 0.942 14 S CB -0.181 63.033 63.200 0.023 0.000 0.768 14 S HN 0.477 nan 8.310 nan 0.000 0.520 15 Q N -0.515 119.293 119.800 0.014 0.000 2.247 15 Q HA 0.237 4.577 4.340 0.001 0.000 0.204 15 Q C -0.759 175.223 176.000 -0.031 0.000 0.872 15 Q CA -0.104 55.686 55.803 -0.023 0.000 0.951 15 Q CB 0.080 28.786 28.738 -0.054 0.000 1.099 15 Q HN 0.698 nan 8.270 nan 0.000 0.501 16 W N 1.719 122.912 121.300 -0.177 0.000 2.361 16 W HA 0.229 4.889 4.660 -0.000 0.000 0.309 16 W C 0.708 177.152 176.519 -0.125 0.000 1.122 16 W CA -1.031 56.202 57.345 -0.188 0.000 1.208 16 W CB 0.582 29.963 29.460 -0.131 0.000 1.246 16 W HN 0.147 nan 8.180 nan 0.000 0.490 17 H N 4.276 123.427 119.070 0.135 0.000 2.567 17 H HA 0.051 4.607 4.556 0.000 0.000 0.276 17 H C 1.102 176.316 175.328 -0.190 0.000 1.016 17 H CA 0.986 57.021 56.048 -0.022 0.000 1.186 17 H CB 0.274 30.029 29.762 -0.013 0.000 1.351 17 H HN 0.335 nan 8.280 nan 0.000 0.605 18 R N 0.571 120.735 120.500 -0.561 0.000 2.427 18 R HA 0.057 4.398 4.340 0.001 0.000 0.262 18 R C 1.894 177.952 176.300 -0.403 0.000 0.943 18 R CA -0.176 55.537 56.100 -0.645 0.000 1.081 18 R CB 0.507 29.948 30.300 -1.432 0.000 1.166 18 R HN 0.156 nan 8.270 nan 0.000 0.534 19 K N 2.095 122.423 120.400 -0.119 0.000 2.077 19 K HA -0.256 4.065 4.320 0.001 0.000 0.213 19 K C 1.217 177.856 176.600 0.065 0.000 1.051 19 K CA 1.861 58.201 56.287 0.089 0.000 0.929 19 K CB 0.142 32.713 32.500 0.119 0.000 0.715 19 K HN 0.200 nan 8.250 nan 0.000 0.451 20 E N -1.159 119.013 120.200 -0.047 0.000 2.106 20 E HA -0.161 4.189 4.350 0.001 0.000 0.192 20 E C 1.930 178.356 176.600 -0.290 0.000 0.984 20 E CA 1.385 57.670 56.400 -0.191 0.000 0.806 20 E CB -0.019 29.499 29.700 -0.304 0.000 0.750 20 E HN 0.513 nan 8.360 nan 0.000 0.458 21 H N -0.828 118.156 119.070 -0.143 0.000 2.363 21 H HA -0.074 4.481 4.556 -0.001 0.000 0.301 21 H C 1.658 176.947 175.328 -0.066 0.000 1.074 21 H CA 1.426 57.376 56.048 -0.163 0.000 1.354 21 H CB -0.226 29.505 29.762 -0.052 0.000 1.397 21 H HN 0.145 nan 8.280 nan 0.000 0.516 22 F N 1.822 121.744 119.950 -0.046 0.000 2.113 22 F HA -0.145 4.386 4.527 0.007 0.000 0.297 22 F C 2.031 177.863 175.800 0.053 0.000 1.103 22 F CA 1.379 59.405 58.000 0.042 0.000 1.248 22 F CB -0.001 39.038 39.000 0.066 0.000 0.999 22 F HN 0.068 nan 8.300 nan 0.000 0.475 23 E N 0.250 120.500 120.200 0.083 0.000 2.160 23 E HA -0.225 4.125 4.350 0.001 0.000 0.195 23 E C 2.242 178.740 176.600 -0.171 0.000 0.991 23 E CA 1.072 57.437 56.400 -0.060 0.000 0.810 23 E CB -0.332 29.380 29.700 0.021 0.000 0.742 23 E HN 0.550 nan 8.360 nan 0.000 0.466 24 A N 0.284 122.942 122.820 -0.271 0.000 1.898 24 A HA -0.053 4.268 4.320 0.001 0.000 0.214 24 A C 1.756 179.106 177.584 -0.390 0.000 1.183 24 A CA 0.690 52.496 52.037 -0.385 0.000 0.622 24 A CB -0.559 18.105 19.000 -0.560 0.000 0.824 24 A HN 0.214 nan 8.150 nan 0.000 0.444 25 F N -0.752 119.147 119.950 -0.086 0.000 2.699 25 F HA -0.016 4.511 4.527 -0.000 0.000 0.298 25 F C 2.332 178.148 175.800 0.027 0.000 1.154 25 F CA 0.978 58.965 58.000 -0.023 0.000 1.457 25 F CB 0.189 39.200 39.000 0.018 0.000 1.106 25 F HN 0.262 nan 8.300 nan 0.000 0.585 26 Q N 0.048 119.824 119.800 -0.040 0.000 2.356 26 Q HA -0.003 4.337 4.340 0.001 0.000 0.205 26 Q C 1.401 177.386 176.000 -0.025 0.000 0.901 26 Q CA 0.828 56.580 55.803 -0.086 0.000 0.938 26 Q CB 0.290 28.740 28.738 -0.481 0.000 1.081 26 Q HN 0.208 nan 8.270 nan 0.000 0.517 27 S N -2.892 112.791 115.700 -0.028 0.000 2.820 27 S HA 0.240 4.711 4.470 0.001 0.000 0.265 27 S C 0.569 175.164 174.600 -0.008 0.000 1.043 27 S CA 0.198 58.390 58.200 -0.013 0.000 1.245 27 S CB 0.587 63.765 63.200 -0.038 0.000 1.187 27 S HN 0.220 nan 8.310 nan 0.000 0.673 28 V N -2.931 116.979 119.914 -0.006 0.000 3.601 28 V HA 0.586 4.706 4.120 0.001 0.000 0.188 28 V C 1.515 177.610 176.094 0.001 0.000 1.532 28 V CA 0.171 62.463 62.300 -0.014 0.000 1.069 28 V CB -0.385 31.409 31.823 -0.048 0.000 1.084 28 V HN 0.418 nan 8.190 nan 0.000 0.537 29 A N 0.594 123.401 122.820 -0.022 0.000 2.370 29 A HA 0.314 4.634 4.320 0.001 0.000 0.238 29 A C 0.931 178.642 177.584 0.211 0.000 1.289 29 A CA 0.318 52.385 52.037 0.050 0.000 0.885 29 A CB -0.561 18.402 19.000 -0.061 0.000 0.961 29 A HN 0.698 nan 8.150 nan 0.000 0.499 30 Q N 0.409 120.308 119.800 0.165 0.000 2.348 30 Q HA 0.178 4.518 4.340 0.001 0.000 0.331 30 Q C -0.159 175.935 176.000 0.156 0.000 1.099 30 Q CA 0.989 56.922 55.803 0.218 0.000 1.021 30 Q CB 0.051 28.895 28.738 0.176 0.000 1.166 30 Q HN 0.833 nan 8.270 nan 0.000 0.393 31 C N 0.099 119.433 119.300 0.056 0.000 3.306 31 C HA 0.775 5.236 4.460 0.001 0.000 0.335 31 C C -0.544 174.334 174.990 -0.187 0.000 1.382 31 C CA -0.985 58.028 59.018 -0.007 0.000 1.254 31 C CB 1.575 29.373 27.740 0.097 0.000 1.555 31 C HN 0.775 nan 8.230 nan 0.000 0.463 32 T N 0.561 115.067 114.554 -0.081 0.000 2.916 32 T HA 0.895 5.246 4.350 0.001 0.000 0.292 32 T C -1.459 173.258 174.700 0.030 0.000 1.055 32 T CA -0.233 61.796 62.100 -0.119 0.000 1.009 32 T CB 1.318 70.164 68.868 -0.037 0.000 1.118 32 T HN 1.206 nan 8.240 nan 0.000 0.497 33 Y N 0.271 120.520 120.300 -0.085 0.000 2.625 33 Y HA 0.775 5.316 4.550 -0.014 0.000 0.338 33 Y C -0.902 174.973 175.900 -0.040 0.000 1.123 33 Y CA -1.329 56.732 58.100 -0.065 0.000 1.046 33 Y CB 1.039 39.438 38.460 -0.102 0.000 1.299 33 Y HN 0.494 nan 8.280 nan 0.000 0.464 34 N N 0.495 119.280 118.700 0.141 0.000 2.292 34 N HA 0.561 5.301 4.740 0.001 0.000 0.303 34 N C -1.744 173.850 175.510 0.140 0.000 1.140 34 N CA -0.850 52.244 53.050 0.073 0.000 0.788 34 N CB 2.104 40.626 38.487 0.058 0.000 1.361 34 N HN 0.661 nan 8.380 nan 0.000 0.489 35 Q N 0.194 120.068 119.800 0.123 0.000 2.345 35 Q HA 0.498 4.838 4.340 0.001 0.000 0.275 35 Q C -1.481 174.621 176.000 0.169 0.000 1.063 35 Q CA -0.720 55.169 55.803 0.142 0.000 0.819 35 Q CB 2.453 31.274 28.738 0.138 0.000 1.356 35 Q HN 0.473 nan 8.270 nan 0.000 0.418 36 T N 1.132 115.799 114.554 0.188 0.000 2.841 36 T HA 0.591 4.942 4.350 0.001 0.000 0.283 36 T C -1.160 173.665 174.700 0.207 0.000 1.000 36 T CA -0.454 61.800 62.100 0.258 0.000 0.977 36 T CB 1.626 70.704 68.868 0.351 0.000 0.979 36 T HN 0.265 nan 8.240 nan 0.000 0.446 37 V N 2.918 122.957 119.914 0.208 0.000 2.914 37 V HA 0.427 4.548 4.120 0.001 0.000 0.314 37 V C -1.101 175.073 176.094 0.134 0.000 1.084 37 V CA -0.882 61.509 62.300 0.151 0.000 0.963 37 V CB 2.339 34.244 31.823 0.137 0.000 1.025 37 V HN 0.743 nan 8.190 nan 0.000 0.432 38 Q N 4.512 124.377 119.800 0.108 0.000 2.441 38 Q HA 0.381 4.722 4.340 0.001 0.000 0.234 38 Q C -0.457 175.569 176.000 0.043 0.000 1.078 38 Q CA -0.081 55.773 55.803 0.084 0.000 0.907 38 Q CB 1.233 30.046 28.738 0.125 0.000 1.269 38 Q HN 0.557 nan 8.270 nan 0.000 0.502 39 L N 2.334 123.574 121.223 0.030 0.000 2.426 39 L HA 0.069 4.410 4.340 0.001 0.000 0.271 39 L C 0.471 177.328 176.870 -0.021 0.000 1.169 39 L CA 0.001 54.856 54.840 0.026 0.000 0.836 39 L CB 0.736 42.825 42.059 0.051 0.000 1.112 39 L HN 0.491 nan 8.230 nan 0.000 0.465 40 D N 4.986 125.387 120.400 0.000 0.000 2.365 40 D HA 0.126 4.767 4.640 0.001 0.000 0.237 40 D C 0.630 176.942 176.300 0.020 0.000 1.190 40 D CA -0.274 53.717 54.000 -0.015 0.000 0.867 40 D CB 0.708 41.508 40.800 -0.001 0.000 1.050 40 D HN 0.466 nan 8.370 nan 0.000 0.491 41 I N 0.696 121.266 120.570 -0.000 0.000 3.904 41 I HA 0.125 4.296 4.170 0.001 0.000 0.333 41 I C 1.160 177.326 176.117 0.082 0.000 1.361 41 I CA -0.495 60.863 61.300 0.097 0.000 1.116 41 I CB 0.163 38.248 38.000 0.141 0.000 1.028 41 I HN 0.005 nan 8.210 nan 0.000 0.398 42 T N 1.758 116.320 114.554 0.013 0.000 2.607 42 T HA -0.223 4.128 4.350 0.001 0.000 0.267 42 T C 2.146 176.863 174.700 0.030 0.000 1.049 42 T CA 2.167 64.261 62.100 -0.010 0.000 1.162 42 T CB -0.345 68.513 68.868 -0.016 0.000 0.863 42 T HN 0.598 nan 8.240 nan 0.000 0.424 43 A N 0.773 123.631 122.820 0.064 0.000 1.969 43 A HA 0.030 4.351 4.320 0.001 0.000 0.218 43 A C 2.036 179.701 177.584 0.135 0.000 1.169 43 A CA 1.242 53.322 52.037 0.072 0.000 0.635 43 A CB -0.941 18.100 19.000 0.068 0.000 0.810 43 A HN 0.450 nan 8.150 nan 0.000 0.445 44 F N 0.356 120.351 119.950 0.076 0.000 2.102 44 F HA -0.140 4.389 4.527 0.003 0.000 0.298 44 F C 1.926 177.810 175.800 0.140 0.000 1.105 44 F CA 1.665 59.754 58.000 0.148 0.000 1.239 44 F CB -0.326 38.775 39.000 0.168 0.000 0.991 44 F HN 0.185 nan 8.300 nan 0.000 0.474 45 L N 0.388 121.668 121.223 0.094 0.000 2.017 45 L HA -0.258 4.083 4.340 0.001 0.000 0.208 45 L C 2.339 179.164 176.870 -0.076 0.000 1.073 45 L CA 1.939 56.771 54.840 -0.014 0.000 0.745 45 L CB -0.599 41.418 42.059 -0.069 0.000 0.894 45 L HN 0.196 nan 8.230 nan 0.000 0.432 46 K N -0.884 119.482 120.400 -0.057 0.000 2.074 46 K HA -0.181 4.140 4.320 0.001 0.000 0.209 46 K C 1.849 178.383 176.600 -0.109 0.000 1.048 46 K CA 2.043 58.288 56.287 -0.069 0.000 0.926 46 K CB -0.451 32.017 32.500 -0.052 0.000 0.713 46 K HN 0.341 nan 8.250 nan 0.000 0.444 47 T N 1.032 115.501 114.554 -0.142 0.000 2.652 47 T HA -0.152 4.198 4.350 0.001 0.000 0.267 47 T C 2.041 176.599 174.700 -0.236 0.000 1.039 47 T CA 1.482 63.446 62.100 -0.228 0.000 1.153 47 T CB -0.342 68.369 68.868 -0.262 0.000 0.863 47 T HN -0.035 nan 8.240 nan 0.000 0.428 48 V N 1.206 120.973 119.914 -0.245 0.000 2.255 48 V HA -0.217 3.904 4.120 0.001 0.000 0.247 48 V C 2.517 178.576 176.094 -0.058 0.000 1.051 48 V CA 1.778 64.005 62.300 -0.122 0.000 1.018 48 V CB -0.493 31.200 31.823 -0.217 0.000 0.641 48 V HN 0.442 nan 8.190 nan 0.000 0.445 49 K N -0.224 120.142 120.400 -0.056 0.000 2.020 49 K HA -0.281 4.040 4.320 0.001 0.000 0.212 49 K C 2.259 178.814 176.600 -0.076 0.000 1.050 49 K CA 1.913 58.176 56.287 -0.041 0.000 0.929 49 K CB -0.312 32.170 32.500 -0.031 0.000 0.714 49 K HN 0.143 nan 8.250 nan 0.000 0.443 50 K N 1.192 121.529 120.400 -0.104 0.000 2.089 50 K HA -0.155 4.166 4.320 0.001 0.000 0.210 50 K C 1.298 177.798 176.600 -0.166 0.000 1.048 50 K CA 1.714 57.926 56.287 -0.125 0.000 0.926 50 K CB -0.124 32.293 32.500 -0.139 0.000 0.714 50 K HN 0.207 nan 8.250 nan 0.000 0.448 51 N N 0.227 118.778 118.700 -0.248 0.000 2.280 51 N HA 0.001 4.741 4.740 0.001 0.000 0.192 51 N C -0.549 174.704 175.510 -0.429 0.000 1.109 51 N CA 0.162 52.956 53.050 -0.427 0.000 0.855 51 N CB 0.499 38.561 38.487 -0.709 0.000 0.974 51 N HN 0.121 nan 8.380 nan 0.000 0.482 52 K N 1.197 121.466 120.400 -0.218 0.000 3.016 52 K HA -0.158 4.163 4.320 0.001 0.000 0.262 52 K C -0.726 175.860 176.600 -0.022 0.000 1.043 52 K CA 0.669 56.904 56.287 -0.087 0.000 0.761 52 K CB -1.715 30.755 32.500 -0.051 0.000 1.230 52 K HN 0.428 nan 8.250 nan 0.000 0.485 53 H N 1.430 120.552 119.070 0.086 0.000 2.815 53 H HA 0.102 4.659 4.556 0.002 0.000 0.350 53 H C 1.021 176.450 175.328 0.168 0.000 1.080 53 H CA 0.151 56.300 56.048 0.168 0.000 1.433 53 H CB 0.676 30.567 29.762 0.215 0.000 1.432 53 H HN -0.120 nan 8.280 nan 0.000 0.592 54 K N 2.648 123.255 120.400 0.345 0.000 2.448 54 K HA -0.080 4.241 4.320 0.001 0.000 0.278 54 K C 1.146 177.941 176.600 0.324 0.000 1.009 54 K CA 0.089 56.554 56.287 0.296 0.000 0.995 54 K CB 0.224 32.879 32.500 0.258 0.000 0.917 54 K HN 0.531 nan 8.250 nan 0.000 0.481 55 F N 3.407 123.489 119.950 0.220 0.000 2.126 55 F HA -0.307 4.220 4.527 -0.000 0.000 0.299 55 F C 1.972 177.989 175.800 0.360 0.000 1.096 55 F CA 1.633 59.792 58.000 0.266 0.000 1.255 55 F CB -0.132 39.019 39.000 0.252 0.000 0.997 55 F HN 0.696 nan 8.300 nan 0.000 0.479 56 Y N 1.772 122.253 120.300 0.301 0.000 2.153 56 Y HA 0.064 4.614 4.550 -0.001 0.000 0.289 56 Y C -0.862 175.046 175.900 0.014 0.000 1.127 56 Y CA 0.476 58.715 58.100 0.233 0.000 1.131 56 Y CB -2.040 36.568 38.460 0.248 0.000 0.995 56 Y HN -0.019 nan 8.280 nan 0.000 0.505 57 P HA -0.129 nan 4.420 nan 0.000 0.218 57 P C 1.295 178.597 177.300 0.004 0.000 1.149 57 P CA 2.315 65.107 63.100 -0.514 0.000 0.817 57 P CB -0.305 30.788 31.700 -1.012 0.000 0.785 58 A N -1.057 121.769 122.820 0.010 0.000 1.898 58 A HA -0.147 4.174 4.320 0.001 0.000 0.216 58 A C 2.124 179.585 177.584 -0.205 0.000 1.181 58 A CA 1.156 53.041 52.037 -0.253 0.000 0.620 58 A CB -1.698 17.204 19.000 -0.164 0.000 0.819 58 A HN 0.134 nan 8.150 nan 0.000 0.442 59 F N 0.606 120.395 119.950 -0.268 0.000 2.128 59 F HA -0.035 4.492 4.527 -0.001 0.000 0.295 59 F C 1.995 177.556 175.800 -0.399 0.000 1.100 59 F CA 1.355 59.067 58.000 -0.481 0.000 1.260 59 F CB -0.159 38.491 39.000 -0.584 0.000 1.009 59 F HN 0.144 nan 8.300 nan 0.000 0.476 60 I N -0.289 120.143 120.570 -0.230 0.000 2.248 60 I HA -0.398 3.773 4.170 0.001 0.000 0.248 60 I C 2.588 178.487 176.117 -0.363 0.000 1.107 60 I CA 1.811 62.952 61.300 -0.265 0.000 1.373 60 I CB -0.893 36.968 38.000 -0.231 0.000 1.055 60 I HN 0.317 nan 8.210 nan 0.000 0.418 61 H N 1.521 120.357 119.070 -0.390 0.000 2.387 61 H HA -0.113 4.444 4.556 0.002 0.000 0.299 61 H C 2.281 177.240 175.328 -0.616 0.000 1.090 61 H CA 1.638 57.394 56.048 -0.486 0.000 1.332 61 H CB 0.214 29.891 29.762 -0.142 0.000 1.386 61 H HN 0.308 nan 8.280 nan 0.000 0.516 62 I N 0.577 120.622 120.570 -0.874 0.000 2.617 62 I HA -0.206 3.965 4.170 0.001 0.000 0.256 62 I C 2.493 178.016 176.117 -0.990 0.000 1.167 62 I CA 0.372 61.074 61.300 -0.998 0.000 1.469 62 I CB -0.218 37.169 38.000 -1.022 0.000 1.098 62 I HN 0.215 nan 8.210 nan 0.000 0.436 63 L N 1.027 121.639 121.223 -1.019 0.000 2.056 63 L HA -0.159 4.182 4.340 0.001 0.000 0.207 63 L C 2.900 179.248 176.870 -0.870 0.000 1.078 63 L CA 1.358 55.600 54.840 -0.996 0.000 0.749 63 L CB -0.667 40.767 42.059 -1.042 0.000 0.901 63 L HN 0.211 nan 8.230 nan 0.000 0.433 64 A N -0.154 122.267 122.820 -0.664 0.000 2.019 64 A HA -0.226 4.094 4.320 0.001 0.000 0.219 64 A C 2.451 179.416 177.584 -1.031 0.000 1.164 64 A CA 1.546 53.154 52.037 -0.715 0.000 0.644 64 A CB -0.543 18.167 19.000 -0.484 0.000 0.805 64 A HN 0.352 nan 8.150 nan 0.000 0.449 65 R N -0.391 119.570 120.500 -0.898 0.000 2.075 65 R HA 0.027 4.368 4.340 0.001 0.000 0.226 65 R C 1.880 177.815 176.300 -0.609 0.000 1.114 65 R CA 1.124 56.807 56.100 -0.695 0.000 0.972 65 R CB -0.349 29.520 30.300 -0.719 0.000 0.869 65 R HN 0.501 nan 8.270 nan 0.000 0.437 66 L N 0.590 121.430 121.223 -0.639 0.000 2.042 66 L HA -0.207 4.134 4.340 0.001 0.000 0.210 66 L C 2.498 179.119 176.870 -0.414 0.000 1.076 66 L CA 1.145 55.707 54.840 -0.463 0.000 0.749 66 L CB -0.307 41.462 42.059 -0.483 0.000 0.893 66 L HN 0.226 nan 8.230 nan 0.000 0.432 67 M N -1.041 118.153 119.600 -0.676 0.000 2.296 67 M HA -0.106 4.375 4.480 0.001 0.000 0.265 67 M C 1.257 177.356 176.300 -0.335 0.000 1.064 67 M CA 1.282 56.259 55.300 -0.540 0.000 1.109 67 M CB -1.156 30.847 32.600 -0.995 0.000 1.396 67 M HN 0.272 nan 8.290 nan 0.000 0.430 68 N N 0.365 118.760 118.700 -0.507 0.000 2.362 68 N HA 0.225 4.966 4.740 0.001 0.000 0.204 68 N C 0.892 176.248 175.510 -0.258 0.000 1.166 68 N CA 0.351 53.167 53.050 -0.390 0.000 0.831 68 N CB 0.566 38.686 38.487 -0.611 0.000 1.008 68 N HN 0.324 nan 8.380 nan 0.000 0.472 69 A N -0.397 122.256 122.820 -0.279 0.000 2.390 69 A HA 0.162 4.483 4.320 0.001 0.000 0.225 69 A C 0.076 177.295 177.584 -0.609 0.000 1.232 69 A CA 0.139 51.921 52.037 -0.426 0.000 0.964 69 A CB 0.427 19.114 19.000 -0.522 0.000 1.064 69 A HN 0.177 nan 8.150 nan 0.000 0.525 70 H N -0.755 118.345 119.070 0.050 0.000 2.771 70 H HA 0.260 4.817 4.556 0.002 0.000 0.361 70 H C -2.370 172.923 175.328 -0.060 0.000 1.108 70 H CA -1.344 54.716 56.048 0.021 0.000 1.201 70 H CB 2.149 31.949 29.762 0.063 0.000 1.681 70 H HN 0.015 nan 8.280 nan 0.000 0.534 71 P HA -0.090 nan 4.420 nan 0.000 0.231 71 P C 1.029 178.212 177.300 -0.195 0.000 1.168 71 P CA 0.706 63.754 63.100 -0.087 0.000 0.779 71 P CB 0.471 32.114 31.700 -0.094 0.000 0.844 72 E N 0.224 120.213 120.200 -0.353 0.000 2.333 72 E HA -0.139 4.211 4.350 0.001 0.000 0.198 72 E C 0.942 177.197 176.600 -0.575 0.000 1.007 72 E CA 0.848 56.934 56.400 -0.523 0.000 0.845 72 E CB -1.079 28.115 29.700 -0.843 0.000 0.766 72 E HN 0.343 nan 8.360 nan 0.000 0.507 73 F N 0.893 120.794 119.950 -0.082 0.000 2.660 73 F HA 0.294 4.819 4.527 -0.003 0.000 0.302 73 F C 1.440 177.213 175.800 -0.046 0.000 1.103 73 F CA -0.214 57.736 58.000 -0.084 0.000 1.340 73 F CB 0.400 39.323 39.000 -0.129 0.000 1.048 73 F HN -0.178 nan 8.300 nan 0.000 0.551 74 R N 0.104 120.639 120.500 0.059 0.000 2.700 74 R HA 0.319 4.660 4.340 0.001 0.000 0.399 74 R C -0.001 176.322 176.300 0.038 0.000 1.115 74 R CA -0.120 56.061 56.100 0.136 0.000 1.058 74 R CB 0.331 30.701 30.300 0.116 0.000 1.389 74 R HN 0.261 nan 8.270 nan 0.000 0.582 75 M N 0.612 120.204 119.600 -0.012 0.000 2.197 75 M HA 0.568 5.049 4.480 0.001 0.000 0.305 75 M C 0.159 176.495 176.300 0.060 0.000 1.162 75 M CA -0.254 54.998 55.300 -0.081 0.000 1.099 75 M CB 1.305 33.823 32.600 -0.138 0.000 1.430 75 M HN 0.105 nan 8.290 nan 0.000 0.481 76 A N 1.379 124.188 122.820 -0.017 0.000 2.597 76 A HA 0.692 5.013 4.320 0.001 0.000 0.292 76 A C -1.387 176.189 177.584 -0.014 0.000 1.057 76 A CA -0.900 51.160 52.037 0.039 0.000 0.674 76 A CB 1.540 20.452 19.000 -0.148 0.000 1.278 76 A HN 0.715 nan 8.150 nan 0.000 0.416 77 M N 1.841 121.411 119.600 -0.049 0.000 2.084 77 M HA 0.366 4.847 4.480 0.001 0.000 0.351 77 M C -0.204 176.029 176.300 -0.111 0.000 1.240 77 M CA 0.245 55.511 55.300 -0.057 0.000 1.083 77 M CB 0.373 32.938 32.600 -0.057 0.000 1.593 77 M HN 0.657 nan 8.290 nan 0.000 0.463 78 K N 3.357 123.651 120.400 -0.177 0.000 2.413 78 K HA 0.195 4.516 4.320 0.001 0.000 0.257 78 K C -0.822 175.695 176.600 -0.139 0.000 0.946 78 K CA -0.353 55.819 56.287 -0.192 0.000 0.823 78 K CB 1.077 33.338 32.500 -0.399 0.000 1.109 78 K HN 0.624 nan 8.250 nan 0.000 0.427 79 D N 3.662 124.021 120.400 -0.069 0.000 2.755 79 D HA -0.215 4.425 4.640 0.001 0.000 0.227 79 D C 0.789 177.070 176.300 -0.032 0.000 1.211 79 D CA 1.693 55.671 54.000 -0.037 0.000 0.663 79 D CB -1.161 39.620 40.800 -0.032 0.000 0.983 79 D HN 1.092 nan 8.370 nan 0.000 0.407 80 G N -0.465 108.322 108.800 -0.022 0.000 2.228 80 G HA2 -0.361 3.600 3.960 0.001 0.000 0.270 80 G HA3 -0.361 3.600 3.960 0.001 0.000 0.270 80 G C 0.137 175.041 174.900 0.006 0.000 0.976 80 G CA 0.878 45.979 45.100 0.002 0.000 0.636 80 G HN 0.587 nan 8.290 nan 0.000 0.542 81 E N 0.235 120.411 120.200 -0.039 0.000 2.242 81 E HA 0.589 4.940 4.350 0.001 0.000 0.275 81 E C -0.196 176.356 176.600 -0.081 0.000 1.002 81 E CA -1.313 55.055 56.400 -0.054 0.000 0.841 81 E CB 1.992 31.642 29.700 -0.083 0.000 1.109 81 E HN 0.160 nan 8.360 nan 0.000 0.394 82 L N 2.215 123.382 121.223 -0.093 0.000 2.410 82 L HA 0.152 4.493 4.340 0.001 0.000 0.273 82 L C -0.600 176.099 176.870 -0.285 0.000 1.144 82 L CA -0.041 54.699 54.840 -0.167 0.000 0.863 82 L CB 0.723 42.549 42.059 -0.387 0.000 1.140 82 L HN 0.380 nan 8.230 nan 0.000 0.463 83 V N 6.130 125.845 119.914 -0.330 0.000 3.102 83 V HA 0.536 4.657 4.120 0.001 0.000 0.312 83 V C -0.484 175.332 176.094 -0.463 0.000 1.135 83 V CA -0.731 61.322 62.300 -0.411 0.000 1.022 83 V CB 2.562 34.003 31.823 -0.637 0.000 1.056 83 V HN 0.583 nan 8.190 nan 0.000 0.436 84 I N 1.805 122.158 120.570 -0.362 0.000 2.439 84 I HA 0.323 4.494 4.170 0.001 0.000 0.285 84 I C -0.863 175.160 176.117 -0.156 0.000 1.021 84 I CA -0.253 60.875 61.300 -0.288 0.000 1.091 84 I CB 1.466 39.346 38.000 -0.201 0.000 1.242 84 I HN 0.630 nan 8.210 nan 0.000 0.439 85 W N 5.520 126.826 121.300 0.010 0.000 2.170 85 W HA 0.039 4.697 4.660 -0.002 0.000 0.342 85 W C 1.276 177.788 176.519 -0.012 0.000 1.294 85 W CA -0.548 56.812 57.345 0.026 0.000 1.246 85 W CB 0.399 29.854 29.460 -0.007 0.000 1.156 85 W HN 0.505 nan 8.180 nan 0.000 0.572 86 D N 0.724 121.284 120.400 0.266 0.000 2.178 86 D HA -0.089 4.552 4.640 0.001 0.000 0.201 86 D C 0.349 176.683 176.300 0.058 0.000 0.980 86 D CA 1.260 55.328 54.000 0.113 0.000 0.842 86 D CB 0.153 41.006 40.800 0.089 0.000 0.948 86 D HN 0.094 nan 8.370 nan 0.000 0.472 87 S N -1.286 114.433 115.700 0.031 0.000 2.588 87 S HA 0.545 5.016 4.470 0.001 0.000 0.275 87 S C -0.754 173.702 174.600 -0.241 0.000 1.130 87 S CA -0.906 57.206 58.200 -0.146 0.000 0.855 87 S CB 2.633 65.669 63.200 -0.273 0.000 1.116 87 S HN 0.004 nan 8.310 nan 0.000 0.472 88 V N 0.408 120.114 119.914 -0.346 0.000 2.914 88 V HA 0.720 4.840 4.120 0.001 0.000 0.314 88 V C -1.320 174.552 176.094 -0.371 0.000 1.084 88 V CA -0.700 61.410 62.300 -0.317 0.000 0.963 88 V CB 1.817 33.614 31.823 -0.042 0.000 1.025 88 V HN 0.916 nan 8.190 nan 0.000 0.432 89 H N 2.517 121.610 119.070 0.037 0.000 2.489 89 H HA 0.568 5.124 4.556 0.001 0.000 0.343 89 H C -2.726 172.650 175.328 0.080 0.000 1.086 89 H CA -1.964 54.160 56.048 0.127 0.000 1.198 89 H CB 2.432 32.251 29.762 0.096 0.000 1.490 89 H HN 0.550 nan 8.280 nan 0.000 0.504 90 P HA 0.035 nan 4.420 nan 0.000 0.275 90 P C -0.203 177.119 177.300 0.037 0.000 1.227 90 P CA -0.220 62.691 63.100 -0.314 0.000 0.781 90 P CB 0.783 32.436 31.700 -0.077 0.000 0.906 91 C N 6.293 125.494 119.300 -0.165 0.000 2.344 91 C HA 0.728 5.189 4.460 0.001 0.000 0.326 91 C C -1.004 174.078 174.990 0.153 0.000 1.201 91 C CA -0.550 58.511 59.018 0.071 0.000 1.410 91 C CB -1.301 26.427 27.740 -0.020 0.000 2.070 91 C HN 0.639 nan 8.230 nan 0.000 0.445 92 Y N 2.788 123.195 120.300 0.178 0.000 2.570 92 Y HA 0.800 5.350 4.550 0.000 0.000 0.345 92 Y C 0.295 176.378 175.900 0.306 0.000 1.014 92 Y CA -0.802 57.427 58.100 0.215 0.000 1.063 92 Y CB 0.728 39.252 38.460 0.107 0.000 1.272 92 Y HN 0.626 nan 8.280 nan 0.000 0.477 93 T N -0.392 114.447 114.554 0.475 0.000 2.922 93 T HA 0.716 5.067 4.350 0.001 0.000 0.285 93 T C -0.630 174.353 174.700 0.471 0.000 1.005 93 T CA -0.647 61.692 62.100 0.399 0.000 1.061 93 T CB 1.323 70.414 68.868 0.372 0.000 1.007 93 T HN 0.678 nan 8.240 nan 0.000 0.502 94 V N 2.178 122.285 119.914 0.321 0.000 2.588 94 V HA 0.553 4.674 4.120 0.001 0.000 0.304 94 V C -0.826 175.328 176.094 0.101 0.000 1.042 94 V CA -1.158 61.280 62.300 0.231 0.000 0.877 94 V CB 1.400 33.282 31.823 0.099 0.000 0.996 94 V HN 0.912 nan 8.190 nan 0.000 0.425 95 F N 4.078 124.004 119.950 -0.041 0.000 2.408 95 F HA 0.552 5.079 4.527 0.001 0.000 0.344 95 F C 0.381 176.077 175.800 -0.174 0.000 1.112 95 F CA -0.382 57.612 58.000 -0.009 0.000 1.096 95 F CB 0.726 39.811 39.000 0.143 0.000 1.129 95 F HN 0.549 nan 8.300 nan 0.000 0.486 96 H N 6.976 125.679 119.070 -0.611 0.000 2.690 96 H HA 0.155 4.711 4.556 0.001 0.000 0.289 96 H C 0.951 175.806 175.328 -0.788 0.000 1.089 96 H CA -0.263 55.475 56.048 -0.516 0.000 1.299 96 H CB 0.852 30.426 29.762 -0.313 0.000 1.405 96 H HN 0.675 nan 8.280 nan 0.000 0.463 97 E N 2.498 122.508 120.200 -0.316 0.000 2.070 97 E HA -0.232 4.118 4.350 0.001 0.000 0.197 97 E C 1.386 177.948 176.600 -0.064 0.000 1.004 97 E CA 0.911 57.254 56.400 -0.095 0.000 0.805 97 E CB 0.106 29.869 29.700 0.105 0.000 0.744 97 E HN 0.651 nan 8.360 nan 0.000 0.451 98 Q N -0.074 119.699 119.800 -0.044 0.000 2.096 98 Q HA -0.122 4.219 4.340 0.001 0.000 0.204 98 Q C 2.048 178.026 176.000 -0.036 0.000 0.982 98 Q CA 2.264 58.053 55.803 -0.024 0.000 0.850 98 Q CB -0.029 28.692 28.738 -0.029 0.000 0.901 98 Q HN 0.470 nan 8.270 nan 0.000 0.422 99 T N -4.000 110.510 114.554 -0.073 0.000 3.054 99 T HA 0.166 4.517 4.350 0.001 0.000 0.255 99 T C -0.006 174.667 174.700 -0.045 0.000 1.035 99 T CA 0.014 62.080 62.100 -0.057 0.000 0.941 99 T CB 0.362 69.181 68.868 -0.081 0.000 1.026 99 T HN 0.266 nan 8.240 nan 0.000 0.533 100 E N 1.609 121.743 120.200 -0.110 0.000 2.320 100 E HA -0.166 4.184 4.350 0.001 0.000 0.234 100 E C -0.136 176.502 176.600 0.063 0.000 1.183 100 E CA 0.650 57.043 56.400 -0.012 0.000 0.713 100 E CB -1.734 28.052 29.700 0.144 0.000 1.226 100 E HN 0.895 nan 8.360 nan 0.000 0.382 101 T N -2.445 112.059 114.554 -0.082 0.000 2.804 101 T HA 0.800 5.151 4.350 0.001 0.000 0.290 101 T C -0.409 174.422 174.700 0.218 0.000 1.099 101 T CA -0.812 61.374 62.100 0.144 0.000 1.011 101 T CB 1.699 70.600 68.868 0.054 0.000 1.291 101 T HN 0.303 nan 8.240 nan 0.000 0.523 102 F N -0.906 119.169 119.950 0.209 0.000 2.629 102 F HA 0.895 5.422 4.527 -0.000 0.000 0.316 102 F C -1.027 174.906 175.800 0.221 0.000 1.081 102 F CA -0.985 57.132 58.000 0.195 0.000 0.954 102 F CB 1.638 40.839 39.000 0.335 0.000 1.337 102 F HN 0.687 nan 8.300 nan 0.000 0.474 103 S N 0.373 116.134 115.700 0.101 0.000 2.568 103 S HA 0.646 5.116 4.470 0.001 0.000 0.293 103 S C -1.222 173.412 174.600 0.056 0.000 1.089 103 S CA -0.930 57.269 58.200 -0.003 0.000 0.945 103 S CB 1.730 64.992 63.200 0.103 0.000 1.077 103 S HN 0.678 nan 8.310 nan 0.000 0.485 104 S N 1.683 117.227 115.700 -0.260 0.000 2.438 104 S HA 0.587 5.058 4.470 0.001 0.000 0.316 104 S C -0.772 173.678 174.600 -0.250 0.000 1.084 104 S CA -0.568 57.471 58.200 -0.269 0.000 1.107 104 S CB -0.001 62.817 63.200 -0.636 0.000 0.981 104 S HN 0.457 nan 8.310 nan 0.000 0.466 105 L N 4.189 125.198 121.223 -0.357 0.000 2.342 105 L HA 0.725 5.066 4.340 0.001 0.000 0.271 105 L C -0.499 176.087 176.870 -0.473 0.000 1.008 105 L CA -0.885 53.672 54.840 -0.471 0.000 0.818 105 L CB 1.472 43.136 42.059 -0.658 0.000 1.296 105 L HN 0.680 nan 8.230 nan 0.000 0.427 106 W N 0.877 122.056 121.300 -0.202 0.000 2.736 106 W HA 0.773 5.433 4.660 0.000 0.000 0.355 106 W C -1.210 175.403 176.519 0.156 0.000 1.102 106 W CA -1.026 56.322 57.345 0.005 0.000 1.164 106 W CB 1.301 30.773 29.460 0.020 0.000 1.422 106 W HN 0.324 nan 8.180 nan 0.000 0.572 107 S N 0.831 116.901 115.700 0.616 0.000 2.619 107 S HA 0.105 4.575 4.470 0.001 0.000 0.280 107 S C -0.709 174.297 174.600 0.677 0.000 1.150 107 S CA -0.701 57.762 58.200 0.438 0.000 0.978 107 S CB 1.862 65.310 63.200 0.413 0.000 1.041 107 S HN 0.474 nan 8.310 nan 0.000 0.485 108 E N 2.437 122.932 120.200 0.492 0.000 2.694 108 E HA -0.121 4.230 4.350 0.001 0.000 0.250 108 E C -0.987 175.968 176.600 0.591 0.000 0.963 108 E CA 0.257 56.847 56.400 0.316 0.000 0.949 108 E CB 0.278 30.073 29.700 0.159 0.000 0.911 108 E HN 0.572 nan 8.360 nan 0.000 0.500 109 Y N 5.961 126.615 120.300 0.590 0.000 2.319 109 Y HA 0.175 4.727 4.550 0.003 0.000 0.328 109 Y C -0.715 175.158 175.900 -0.045 0.000 1.133 109 Y CA -0.036 58.230 58.100 0.277 0.000 1.265 109 Y CB 0.633 39.150 38.460 0.094 0.000 1.218 109 Y HN 0.497 nan 8.280 nan 0.000 0.508 110 H N 4.688 123.262 119.070 -0.827 0.000 2.894 110 H HA 0.126 4.684 4.556 0.002 0.000 0.367 110 H C 0.145 175.004 175.328 -0.783 0.000 1.144 110 H CA -0.645 55.014 56.048 -0.647 0.000 1.180 110 H CB 1.977 31.652 29.762 -0.145 0.000 1.758 110 H HN 0.714 nan 8.280 nan 0.000 0.541 111 D N 0.455 120.643 120.400 -0.354 0.000 2.157 111 D HA -0.175 4.466 4.640 0.001 0.000 0.191 111 D C 0.524 176.907 176.300 0.138 0.000 1.004 111 D CA 1.558 55.537 54.000 -0.035 0.000 0.854 111 D CB 0.061 40.903 40.800 0.071 0.000 0.936 111 D HN 0.469 nan 8.370 nan 0.000 0.446 112 D N -0.685 119.763 120.400 0.080 0.000 2.382 112 D HA -0.094 4.547 4.640 0.001 0.000 0.259 112 D C 0.844 177.130 176.300 -0.024 0.000 1.224 112 D CA -0.189 53.860 54.000 0.083 0.000 0.894 112 D CB 0.283 41.102 40.800 0.032 0.000 1.127 112 D HN -0.030 nan 8.370 nan 0.000 0.487 113 F N 5.565 125.393 119.950 -0.203 0.000 2.216 113 F HA -0.104 4.423 4.527 0.001 0.000 0.300 113 F C 1.954 177.633 175.800 -0.201 0.000 1.085 113 F CA 1.168 58.837 58.000 -0.552 0.000 1.326 113 F CB 0.208 38.958 39.000 -0.417 0.000 1.027 113 F HN 0.335 nan 8.300 nan 0.000 0.497 114 R N 0.069 120.425 120.500 -0.241 0.000 2.073 114 R HA -0.171 4.170 4.340 0.001 0.000 0.229 114 R C 2.259 178.400 176.300 -0.266 0.000 1.120 114 R CA 1.566 57.485 56.100 -0.301 0.000 0.967 114 R CB -0.653 29.627 30.300 -0.033 0.000 0.862 114 R HN 0.417 nan 8.270 nan 0.000 0.436 115 Q N 0.231 119.931 119.800 -0.166 0.000 2.050 115 Q HA -0.174 4.166 4.340 0.001 0.000 0.202 115 Q C 1.816 177.781 176.000 -0.060 0.000 0.980 115 Q CA 1.614 57.337 55.803 -0.134 0.000 0.840 115 Q CB -0.389 28.255 28.738 -0.156 0.000 0.898 115 Q HN 0.247 nan 8.270 nan 0.000 0.424 116 F N 0.399 120.242 119.950 -0.179 0.000 2.134 116 F HA -0.193 4.335 4.527 0.001 0.000 0.299 116 F C 1.851 177.558 175.800 -0.156 0.000 1.097 116 F CA 1.263 59.218 58.000 -0.074 0.000 1.264 116 F CB -0.419 38.562 39.000 -0.032 0.000 1.001 116 F HN 0.255 nan 8.300 nan 0.000 0.479 117 L N 0.403 121.283 121.223 -0.571 0.000 2.043 117 L HA -0.293 4.047 4.340 0.001 0.000 0.212 117 L C 2.589 179.303 176.870 -0.260 0.000 1.075 117 L CA 2.518 56.999 54.840 -0.599 0.000 0.752 117 L CB -1.384 40.093 42.059 -0.969 0.000 0.891 117 L HN 0.387 nan 8.230 nan 0.000 0.432 118 H N 0.234 119.147 119.070 -0.262 0.000 2.353 118 H HA -0.171 4.386 4.556 0.001 0.000 0.300 118 H C 2.324 177.569 175.328 -0.139 0.000 1.090 118 H CA 2.092 58.048 56.048 -0.153 0.000 1.327 118 H CB -0.098 29.594 29.762 -0.118 0.000 1.383 118 H HN 0.395 nan 8.280 nan 0.000 0.508 119 I N 0.284 120.850 120.570 -0.005 0.000 2.163 119 I HA -0.321 3.850 4.170 0.001 0.000 0.243 119 I C 2.603 178.601 176.117 -0.197 0.000 1.085 119 I CA 1.697 62.958 61.300 -0.064 0.000 1.347 119 I CB -0.668 37.355 38.000 0.038 0.000 1.044 119 I HN 0.240 nan 8.210 nan 0.000 0.408 120 Y N 1.427 121.442 120.300 -0.475 0.000 2.145 120 Y HA -0.297 4.253 4.550 0.000 0.000 0.286 120 Y C 2.684 178.454 175.900 -0.218 0.000 1.145 120 Y CA 1.943 59.767 58.100 -0.460 0.000 1.148 120 Y CB -0.286 37.728 38.460 -0.743 0.000 0.981 120 Y HN 0.234 nan 8.280 nan 0.000 0.507 121 S N -0.785 114.856 115.700 -0.099 0.000 2.470 121 S HA -0.103 4.367 4.470 0.001 0.000 0.225 121 S C 1.793 176.282 174.600 -0.186 0.000 1.006 121 S CA 0.730 58.877 58.200 -0.089 0.000 0.934 121 S CB -0.287 62.938 63.200 0.041 0.000 0.778 121 S HN 0.541 nan 8.310 nan 0.000 0.517 122 Q N 2.131 121.783 119.800 -0.247 0.000 2.016 122 Q HA -0.107 4.234 4.340 0.001 0.000 0.200 122 Q C 1.520 177.425 176.000 -0.157 0.000 0.978 122 Q CA 1.884 57.546 55.803 -0.234 0.000 0.833 122 Q CB -0.451 28.114 28.738 -0.289 0.000 0.895 122 Q HN 0.458 nan 8.270 nan 0.000 0.427 123 D N -0.707 119.605 120.400 -0.145 0.000 2.123 123 D HA -0.147 4.493 4.640 0.001 0.000 0.196 123 D C 1.857 178.168 176.300 0.017 0.000 0.992 123 D CA 1.465 55.455 54.000 -0.017 0.000 0.833 123 D CB 0.031 40.763 40.800 -0.114 0.000 0.954 123 D HN 0.173 nan 8.370 nan 0.000 0.455 124 V N 1.478 121.303 119.914 -0.148 0.000 2.427 124 V HA -0.209 3.911 4.120 0.001 0.000 0.248 124 V C 2.529 178.601 176.094 -0.038 0.000 1.051 124 V CA 1.637 63.886 62.300 -0.085 0.000 1.048 124 V CB -0.554 31.148 31.823 -0.200 0.000 0.666 124 V HN 0.165 nan 8.190 nan 0.000 0.456 125 A N -1.326 121.444 122.820 -0.082 0.000 1.933 125 A HA -0.237 4.084 4.320 0.001 0.000 0.218 125 A C 2.302 179.808 177.584 -0.130 0.000 1.175 125 A CA 2.211 54.198 52.037 -0.084 0.000 0.628 125 A CB -0.895 18.046 19.000 -0.097 0.000 0.814 125 A HN 0.596 nan 8.150 nan 0.000 0.444 126 C N -2.903 116.275 119.300 -0.204 0.000 2.505 126 C HA 0.106 4.567 4.460 0.001 0.000 0.279 126 C C 2.226 176.902 174.990 -0.524 0.000 1.316 126 C CA 0.651 59.415 59.018 -0.424 0.000 1.720 126 C CB -1.252 26.101 27.740 -0.646 0.000 2.050 126 C HN 0.713 nan 8.230 nan 0.000 0.493 127 Y N 0.481 120.735 120.300 -0.078 0.000 2.458 127 Y HA 0.237 4.789 4.550 0.002 0.000 0.254 127 Y C 2.444 178.344 175.900 0.000 0.000 1.120 127 Y CA 0.595 58.662 58.100 -0.055 0.000 1.282 127 Y CB -0.816 37.586 38.460 -0.097 0.000 1.109 127 Y HN 0.280 nan 8.280 nan 0.000 0.526 128 G N 0.147 109.024 108.800 0.129 0.000 2.501 128 G HA2 -0.175 3.786 3.960 0.001 0.000 0.220 128 G HA3 -0.175 3.786 3.960 0.001 0.000 0.220 128 G C 1.297 176.333 174.900 0.227 0.000 1.114 128 G CA 0.926 46.120 45.100 0.157 0.000 0.757 128 G HN 0.231 nan 8.290 nan 0.000 0.559 129 E N 0.199 120.477 120.200 0.130 0.000 2.501 129 E HA 0.054 4.405 4.350 0.001 0.000 0.200 129 E C 0.008 176.602 176.600 -0.010 0.000 1.016 129 E CA -0.372 56.073 56.400 0.075 0.000 0.921 129 E CB 0.215 29.923 29.700 0.014 0.000 1.034 129 E HN 0.305 nan 8.360 nan 0.000 0.468 130 N N 1.421 120.153 118.700 0.052 0.000 2.419 130 N HA 0.102 4.843 4.740 0.001 0.000 0.264 130 N C 0.327 175.783 175.510 -0.091 0.000 1.031 130 N CA -0.138 52.914 53.050 0.003 0.000 0.951 130 N CB 0.911 39.468 38.487 0.117 0.000 1.101 130 N HN 0.025 nan 8.380 nan 0.000 0.488 131 L N 2.000 123.110 121.223 -0.187 0.000 2.653 131 L HA 0.306 4.647 4.340 0.001 0.000 0.232 131 L C 1.036 177.848 176.870 -0.097 0.000 1.169 131 L CA -0.368 54.288 54.840 -0.306 0.000 0.951 131 L CB -0.376 41.507 42.059 -0.293 0.000 1.181 131 L HN 0.482 nan 8.230 nan 0.000 0.460 132 A N -0.791 122.023 122.820 -0.010 0.000 2.445 132 A HA -0.045 4.276 4.320 0.001 0.000 0.242 132 A C 0.809 178.428 177.584 0.059 0.000 1.075 132 A CA -0.111 51.956 52.037 0.048 0.000 0.777 132 A CB 0.124 19.174 19.000 0.084 0.000 1.013 132 A HN 0.300 nan 8.150 nan 0.000 0.493 133 Y N 1.471 121.717 120.300 -0.091 0.000 2.165 133 Y HA -0.120 4.429 4.550 -0.002 0.000 0.286 133 Y C 0.077 175.761 175.900 -0.360 0.000 1.155 133 Y CA 1.443 59.388 58.100 -0.259 0.000 1.164 133 Y CB -0.213 38.141 38.460 -0.177 0.000 0.978 133 Y HN 0.471 nan 8.280 nan 0.000 0.513 134 F N 0.416 120.330 119.950 -0.059 0.000 2.451 134 F HA 0.344 4.869 4.527 -0.003 0.000 0.367 134 F C -1.696 174.077 175.800 -0.045 0.000 1.100 134 F CA -2.183 55.770 58.000 -0.077 0.000 1.171 134 F CB 1.176 40.166 39.000 -0.017 0.000 1.405 134 F HN -0.145 nan 8.300 nan 0.000 0.482 135 P HA -0.207 nan 4.420 nan 0.000 0.216 135 P C 0.428 177.648 177.300 -0.134 0.000 1.154 135 P CA 1.790 64.896 63.100 0.010 0.000 0.865 135 P CB 0.141 31.844 31.700 0.006 0.000 0.789 136 K N -1.914 118.301 120.400 -0.308 0.000 2.618 136 K HA 0.525 4.846 4.320 0.001 0.000 0.207 136 K C 0.491 177.091 176.600 0.000 0.000 1.058 136 K CA -0.166 55.910 56.287 -0.351 0.000 1.086 136 K CB 0.007 31.962 32.500 -0.907 0.000 0.827 136 K HN 0.061 nan 8.250 nan 0.000 0.481 137 G N 1.324 110.196 108.800 0.120 0.000 2.795 137 G HA2 -0.210 3.751 3.960 0.001 0.000 0.664 137 G HA3 -0.210 3.751 3.960 0.001 0.000 0.664 137 G C -0.458 174.558 174.900 0.194 0.000 1.381 137 G CA -0.420 44.720 45.100 0.067 0.000 0.853 137 G HN 0.411 nan 8.290 nan 0.000 0.545 138 F N -0.560 119.324 119.950 -0.109 0.000 2.509 138 F HA 0.894 5.425 4.527 0.008 0.000 0.334 138 F C 0.762 176.367 175.800 -0.324 0.000 1.060 138 F CA -1.238 56.635 58.000 -0.213 0.000 0.997 138 F CB 1.018 39.709 39.000 -0.514 0.000 1.271 138 F HN 0.806 nan 8.300 nan 0.000 0.488 139 I N -1.661 118.712 120.570 -0.327 0.000 3.133 139 I HA 0.525 4.696 4.170 0.001 0.000 0.311 139 I C 0.134 176.116 176.117 -0.225 0.000 1.072 139 I CA -1.033 60.010 61.300 -0.429 0.000 1.015 139 I CB 2.275 39.782 38.000 -0.821 0.000 1.233 139 I HN 0.819 nan 8.210 nan 0.000 0.473 140 E N 1.147 121.162 120.200 -0.308 0.000 2.358 140 E HA -0.068 4.283 4.350 0.001 0.000 0.195 140 E C -0.148 176.180 176.600 -0.453 0.000 1.010 140 E CA 0.456 56.711 56.400 -0.242 0.000 0.856 140 E CB -0.327 29.201 29.700 -0.286 0.000 0.795 140 E HN 0.696 nan 8.360 nan 0.000 0.504 141 N N 1.863 120.114 118.700 -0.749 0.000 2.818 141 N HA 0.123 4.864 4.740 0.001 0.000 0.301 141 N C -0.450 174.833 175.510 -0.378 0.000 1.821 141 N CA -0.235 52.266 53.050 -0.915 0.000 0.930 141 N CB 0.076 37.557 38.487 -1.677 0.000 1.263 141 N HN 0.080 nan 8.380 nan 0.000 0.487 142 M N -0.671 118.777 119.600 -0.253 0.000 2.664 142 M HA 0.681 5.162 4.480 0.001 0.000 0.314 142 M C -0.850 175.298 176.300 -0.253 0.000 1.200 142 M CA -1.121 54.018 55.300 -0.269 0.000 0.916 142 M CB 1.695 34.048 32.600 -0.411 0.000 1.717 142 M HN 0.048 nan 8.290 nan 0.000 0.470 143 F N -0.474 119.270 119.950 -0.342 0.000 2.556 143 F HA 0.878 5.404 4.527 -0.002 0.000 0.327 143 F C -1.700 173.893 175.800 -0.344 0.000 1.059 143 F CA -1.212 56.635 58.000 -0.256 0.000 0.953 143 F CB 0.998 39.991 39.000 -0.011 0.000 1.227 143 F HN 0.401 nan 8.300 nan 0.000 0.478 144 F N 1.163 121.212 119.950 0.164 0.000 2.422 144 F HA 0.680 5.212 4.527 0.009 0.000 0.333 144 F C -0.419 175.511 175.800 0.217 0.000 1.095 144 F CA -1.214 56.870 58.000 0.139 0.000 1.038 144 F CB 1.963 41.122 39.000 0.264 0.000 1.156 144 F HN 0.294 nan 8.300 nan 0.000 0.483 145 V N 1.963 122.065 119.914 0.313 0.000 2.483 145 V HA 0.483 4.604 4.120 0.001 0.000 0.297 145 V C -0.821 175.508 176.094 0.392 0.000 1.027 145 V CA -0.789 61.723 62.300 0.353 0.000 0.855 145 V CB 1.544 33.488 31.823 0.202 0.000 0.995 145 V HN 0.814 nan 8.190 nan 0.000 0.424 146 S N 3.078 118.980 115.700 0.337 0.000 2.503 146 S HA 0.861 5.332 4.470 0.001 0.000 0.301 146 S C 0.022 174.748 174.600 0.209 0.000 1.087 146 S CA -0.613 57.738 58.200 0.250 0.000 1.042 146 S CB 2.007 65.254 63.200 0.077 0.000 1.043 146 S HN 1.074 nan 8.310 nan 0.000 0.489 147 A N 1.820 124.735 122.820 0.159 0.000 2.309 147 A HA 0.569 4.890 4.320 0.001 0.000 0.298 147 A C 0.111 177.582 177.584 -0.189 0.000 1.165 147 A CA -0.750 51.253 52.037 -0.057 0.000 0.821 147 A CB -0.027 18.775 19.000 -0.329 0.000 1.102 147 A HN 0.950 nan 8.150 nan 0.000 0.500 148 N N 3.604 122.176 118.700 -0.214 0.000 2.791 148 N HA 0.260 5.000 4.740 0.001 0.000 0.265 148 N C -2.146 173.118 175.510 -0.409 0.000 1.580 148 N CA -1.685 51.254 53.050 -0.186 0.000 0.809 148 N CB 1.308 39.820 38.487 0.041 0.000 1.178 148 N HN 0.323 nan 8.380 nan 0.000 0.499 149 P HA -0.048 nan 4.420 nan 0.000 0.239 149 P C 0.574 177.417 177.300 -0.762 0.000 1.184 149 P CA 0.531 63.102 63.100 -0.881 0.000 0.760 149 P CB -0.013 31.043 31.700 -1.073 0.000 0.884 150 W N -0.320 120.902 121.300 -0.130 0.000 2.640 150 W HA 0.160 4.819 4.660 -0.002 0.000 0.268 150 W C 0.300 176.782 176.519 -0.062 0.000 1.263 150 W CA 0.238 57.521 57.345 -0.104 0.000 1.344 150 W CB -0.030 29.369 29.460 -0.102 0.000 1.093 150 W HN -0.285 nan 8.180 nan 0.000 0.603 151 V N 0.806 120.815 119.914 0.160 0.000 2.588 151 V HA 0.210 4.331 4.120 0.001 0.000 0.304 151 V C 0.169 176.290 176.094 0.044 0.000 1.042 151 V CA -0.597 61.805 62.300 0.169 0.000 0.877 151 V CB 1.910 33.936 31.823 0.338 0.000 0.996 151 V HN -0.233 nan 8.190 nan 0.000 0.425 152 S N 5.219 120.896 115.700 -0.038 0.000 3.940 152 S HA 0.368 4.838 4.470 0.001 0.000 0.210 152 S C -0.166 174.340 174.600 -0.157 0.000 1.419 152 S CA -0.456 57.639 58.200 -0.175 0.000 0.912 152 S CB -0.832 62.212 63.200 -0.260 0.000 1.489 152 S HN 0.544 nan 8.310 nan 0.000 0.469 153 F N -0.264 119.716 119.950 0.050 0.000 2.418 153 F HA 0.434 4.969 4.527 0.014 0.000 0.341 153 F C 1.356 177.204 175.800 0.080 0.000 1.120 153 F CA -0.651 57.394 58.000 0.076 0.000 1.232 153 F CB 0.206 39.299 39.000 0.155 0.000 1.175 153 F HN 0.029 nan 8.300 nan 0.000 0.569 154 T N 0.610 115.367 114.554 0.338 0.000 3.081 154 T HA 0.147 4.497 4.350 0.001 0.000 0.250 154 T C -0.081 174.838 174.700 0.365 0.000 1.100 154 T CA 0.573 62.830 62.100 0.262 0.000 1.038 154 T CB -0.352 68.596 68.868 0.133 0.000 0.962 154 T HN 0.653 nan 8.240 nan 0.000 0.516 155 S N 0.154 116.157 115.700 0.505 0.000 2.562 155 S HA 0.607 5.078 4.470 0.001 0.000 0.274 155 S C -2.026 172.569 174.600 -0.009 0.000 1.160 155 S CA -0.721 57.641 58.200 0.270 0.000 0.933 155 S CB 0.849 64.114 63.200 0.107 0.000 1.100 155 S HN 0.290 nan 8.310 nan 0.000 0.468 156 F N 3.566 123.283 119.950 -0.389 0.000 2.557 156 F HA 0.673 5.211 4.527 0.019 0.000 0.316 156 F C -1.125 174.510 175.800 -0.275 0.000 1.141 156 F CA -0.341 57.244 58.000 -0.692 0.000 0.922 156 F CB 1.553 39.624 39.000 -1.547 0.000 1.194 156 F HN 0.597 nan 8.300 nan 0.000 0.443 157 D N 5.316 125.315 120.400 -0.668 0.000 2.964 157 D HA 0.408 5.048 4.640 0.001 0.000 0.234 157 D C -2.153 173.878 176.300 -0.447 0.000 1.223 157 D CA -0.405 53.385 54.000 -0.350 0.000 0.889 157 D CB 2.040 42.724 40.800 -0.194 0.000 1.609 157 D HN 0.527 nan 8.370 nan 0.000 0.523 158 L N 3.918 125.036 121.223 -0.174 0.000 2.282 158 L HA 0.528 4.868 4.340 0.001 0.000 0.288 158 L C -0.927 175.908 176.870 -0.058 0.000 1.033 158 L CA -0.317 54.470 54.840 -0.089 0.000 0.807 158 L CB 1.223 43.336 42.059 0.090 0.000 1.209 158 L HN 0.541 nan 8.230 nan 0.000 0.423 159 N N 4.579 123.236 118.700 -0.072 0.000 2.626 159 N HA 0.260 5.000 4.740 0.001 0.000 0.242 159 N C -1.465 174.022 175.510 -0.039 0.000 1.005 159 N CA -0.496 52.528 53.050 -0.044 0.000 0.905 159 N CB 1.201 39.655 38.487 -0.055 0.000 1.128 159 N HN 0.448 nan 8.380 nan 0.000 0.512 160 V N 3.229 123.127 119.914 -0.026 0.000 2.488 160 V HA 0.174 4.295 4.120 0.001 0.000 0.277 160 V C 1.459 177.523 176.094 -0.051 0.000 1.046 160 V CA 0.089 62.346 62.300 -0.071 0.000 0.986 160 V CB 1.030 32.791 31.823 -0.102 0.000 0.989 160 V HN 0.842 nan 8.190 nan 0.000 0.475 161 A N 5.247 128.031 122.820 -0.060 0.000 1.908 161 A HA -0.111 4.210 4.320 0.001 0.000 0.218 161 A C 1.210 178.776 177.584 -0.031 0.000 1.181 161 A CA 1.637 53.651 52.037 -0.039 0.000 0.627 161 A CB -0.231 18.744 19.000 -0.041 0.000 0.818 161 A HN 0.717 nan 8.150 nan 0.000 0.445 162 N N -0.595 118.073 118.700 -0.053 0.000 2.483 162 N HA 0.422 5.163 4.740 0.001 0.000 0.267 162 N C 0.225 175.729 175.510 -0.010 0.000 0.998 162 N CA -0.373 52.660 53.050 -0.028 0.000 0.918 162 N CB 1.293 39.756 38.487 -0.039 0.000 1.215 162 N HN 0.391 nan 8.380 nan 0.000 0.500 163 M N -0.598 119.049 119.600 0.078 0.000 2.371 163 M HA 0.397 4.878 4.480 0.001 0.000 0.246 163 M C -0.620 175.846 176.300 0.276 0.000 1.103 163 M CA -0.278 55.152 55.300 0.215 0.000 1.010 163 M CB 0.135 32.889 32.600 0.257 0.000 1.457 163 M HN -0.032 nan 8.290 nan 0.000 0.486 164 D N 3.984 124.468 120.400 0.140 0.000 2.581 164 D HA -0.029 4.612 4.640 0.001 0.000 0.238 164 D C 0.394 176.649 176.300 -0.074 0.000 1.145 164 D CA 0.814 54.851 54.000 0.061 0.000 0.866 164 D CB 0.065 40.869 40.800 0.008 0.000 1.151 164 D HN 0.378 nan 8.370 nan 0.000 0.500 165 N N 0.865 119.346 118.700 -0.365 0.000 2.765 165 N HA -0.293 4.447 4.740 0.001 0.000 0.248 165 N C 0.026 175.090 175.510 -0.742 0.000 1.063 165 N CA 0.438 52.853 53.050 -1.058 0.000 0.862 165 N CB -1.545 36.564 38.487 -0.630 0.000 1.145 165 N HN 0.425 nan 8.380 nan 0.000 0.581 166 F N 1.603 121.369 119.950 -0.306 0.000 2.662 166 F HA 0.147 4.669 4.527 -0.008 0.000 0.343 166 F C 0.492 176.428 175.800 0.226 0.000 1.302 166 F CA -0.348 57.643 58.000 -0.015 0.000 1.142 166 F CB -0.539 38.522 39.000 0.102 0.000 1.524 166 F HN -0.108 nan 8.300 nan 0.000 0.668 167 F N 2.867 122.674 119.950 -0.240 0.000 2.695 167 F HA 0.375 4.898 4.527 -0.007 0.000 0.303 167 F C 1.345 177.000 175.800 -0.242 0.000 1.091 167 F CA -0.519 57.359 58.000 -0.204 0.000 1.300 167 F CB -1.087 37.860 39.000 -0.088 0.000 1.071 167 F HN 0.348 nan 8.300 nan 0.000 0.578 168 A N 2.270 124.945 122.820 -0.242 0.000 2.396 168 A HA 0.449 4.769 4.320 0.001 0.000 0.279 168 A C -2.268 175.309 177.584 -0.011 0.000 1.165 168 A CA -1.243 50.792 52.037 -0.003 0.000 0.824 168 A CB -0.585 18.538 19.000 0.205 0.000 1.100 168 A HN -0.086 nan 8.150 nan 0.000 0.516 169 P HA 0.164 nan 4.420 nan 0.000 0.266 169 P C -0.652 176.787 177.300 0.232 0.000 1.195 169 P CA 0.136 63.272 63.100 0.059 0.000 0.768 169 P CB 0.691 32.405 31.700 0.023 0.000 0.838 170 V N 4.652 124.649 119.914 0.138 0.000 2.357 170 V HA 0.368 4.489 4.120 0.001 0.000 0.284 170 V C -0.105 176.052 176.094 0.106 0.000 1.018 170 V CA -0.221 62.256 62.300 0.294 0.000 0.841 170 V CB 0.202 32.218 31.823 0.322 0.000 0.991 170 V HN 0.378 nan 8.190 nan 0.000 0.437 171 F N 1.992 122.117 119.950 0.292 0.000 2.470 171 F HA 0.691 5.225 4.527 0.010 0.000 0.329 171 F C 0.668 176.583 175.800 0.190 0.000 1.072 171 F CA -0.346 57.795 58.000 0.234 0.000 0.989 171 F CB 2.335 41.487 39.000 0.253 0.000 1.193 171 F HN 0.325 nan 8.300 nan 0.000 0.481 172 T N 3.562 118.313 114.554 0.328 0.000 2.949 172 T HA 0.438 4.789 4.350 0.001 0.000 0.300 172 T C -0.577 174.277 174.700 0.256 0.000 0.988 172 T CA -0.712 61.446 62.100 0.095 0.000 0.993 172 T CB 0.884 69.476 68.868 -0.460 0.000 0.984 172 T HN 0.406 nan 8.240 nan 0.000 0.442 173 M N 2.056 121.783 119.600 0.212 0.000 2.157 173 M HA 0.675 5.155 4.480 0.001 0.000 0.354 173 M C 0.770 177.121 176.300 0.085 0.000 1.170 173 M CA -0.788 54.609 55.300 0.163 0.000 1.060 173 M CB 0.831 33.482 32.600 0.085 0.000 1.615 173 M HN 0.597 nan 8.290 nan 0.000 0.460 174 G N 2.072 110.829 108.800 -0.072 0.000 2.510 174 G HA2 0.316 4.276 3.960 0.001 0.000 0.280 174 G HA3 0.316 4.276 3.960 0.001 0.000 0.280 174 G C -0.970 173.782 174.900 -0.247 0.000 1.386 174 G CA -0.788 44.151 45.100 -0.268 0.000 1.047 174 G HN 0.790 nan 8.290 nan 0.000 0.527 175 K N 0.169 120.419 120.400 -0.251 0.000 2.285 175 K HA 0.244 4.565 4.320 0.001 0.000 0.286 175 K C -0.543 175.970 176.600 -0.145 0.000 1.072 175 K CA -0.559 55.559 56.287 -0.280 0.000 0.913 175 K CB 0.416 32.760 32.500 -0.260 0.000 1.067 175 K HN 0.510 nan 8.250 nan 0.000 0.479 176 Y N 2.676 122.879 120.300 -0.161 0.000 2.281 176 Y HA 0.360 4.910 4.550 0.000 0.000 0.337 176 Y C -0.503 175.399 175.900 0.003 0.000 1.304 176 Y CA -0.705 57.315 58.100 -0.134 0.000 1.465 176 Y CB 0.135 38.432 38.460 -0.272 0.000 1.350 176 Y HN 0.544 nan 8.280 nan 0.000 0.575 177 Y N -2.910 117.472 120.300 0.137 0.000 2.624 177 Y HA 0.619 5.169 4.550 0.000 0.000 0.334 177 Y C -1.120 174.823 175.900 0.071 0.000 1.155 177 Y CA -1.721 56.409 58.100 0.049 0.000 1.046 177 Y CB 0.615 39.062 38.460 -0.022 0.000 1.316 177 Y HN 0.694 nan 8.280 nan 0.000 0.457 178 T N 2.801 117.454 114.554 0.165 0.000 2.897 178 T HA 0.346 4.697 4.350 0.001 0.000 0.294 178 T C -0.867 173.904 174.700 0.117 0.000 1.004 178 T CA -0.463 61.676 62.100 0.064 0.000 1.106 178 T CB 0.990 69.899 68.868 0.069 0.000 0.949 178 T HN 0.657 nan 8.240 nan 0.000 0.520 179 Q N 1.464 121.281 119.800 0.028 0.000 2.295 179 Q HA 0.467 4.808 4.340 0.001 0.000 0.259 179 Q C 0.703 176.723 176.000 0.035 0.000 0.966 179 Q CA -0.168 55.682 55.803 0.079 0.000 0.763 179 Q CB 0.850 29.657 28.738 0.115 0.000 1.283 179 Q HN 0.945 nan 8.270 nan 0.000 0.445 180 G N 4.091 112.914 108.800 0.039 0.000 2.685 180 G HA2 -0.391 3.570 3.960 0.001 0.000 0.329 180 G HA3 -0.391 3.570 3.960 0.001 0.000 0.329 180 G C 0.307 175.213 174.900 0.011 0.000 1.271 180 G CA 0.763 45.877 45.100 0.023 0.000 1.003 180 G HN 0.765 nan 8.290 nan 0.000 0.549 181 D N 2.105 122.507 120.400 0.003 0.000 2.349 181 D HA 0.129 4.770 4.640 0.001 0.000 0.224 181 D C 1.131 177.420 176.300 -0.018 0.000 1.029 181 D CA 0.855 54.852 54.000 -0.005 0.000 0.879 181 D CB 0.116 40.914 40.800 -0.003 0.000 0.906 181 D HN 0.538 nan 8.370 nan 0.000 0.528 182 K N 0.422 120.805 120.400 -0.028 0.000 2.118 182 K HA 0.485 4.805 4.320 0.001 0.000 0.254 182 K C -0.182 176.361 176.600 -0.094 0.000 0.961 182 K CA -0.820 55.435 56.287 -0.054 0.000 0.876 182 K CB 2.318 34.785 32.500 -0.054 0.000 1.077 182 K HN -0.289 nan 8.250 nan 0.000 0.440 183 V N 3.002 122.843 119.914 -0.122 0.000 2.439 183 V HA 0.341 4.461 4.120 0.001 0.000 0.282 183 V C 0.099 176.038 176.094 -0.258 0.000 1.039 183 V CA -0.816 61.365 62.300 -0.198 0.000 0.913 183 V CB 0.931 32.624 31.823 -0.217 0.000 0.983 183 V HN 0.533 nan 8.190 nan 0.000 0.460 184 L N 4.974 125.918 121.223 -0.464 0.000 2.342 184 L HA 0.690 5.031 4.340 0.001 0.000 0.271 184 L C -0.372 176.232 176.870 -0.443 0.000 1.008 184 L CA -0.468 54.081 54.840 -0.485 0.000 0.818 184 L CB 2.030 43.665 42.059 -0.707 0.000 1.296 184 L HN 0.570 nan 8.230 nan 0.000 0.427 185 M N 3.483 122.968 119.600 -0.192 0.000 2.267 185 M HA 0.446 4.926 4.480 0.001 0.000 0.289 185 M C -2.705 173.546 176.300 -0.082 0.000 1.043 185 M CA -1.605 53.639 55.300 -0.093 0.000 0.928 185 M CB 3.126 35.676 32.600 -0.083 0.000 1.613 185 M HN 0.145 nan 8.290 nan 0.000 0.450 186 P HA 0.195 nan 4.420 nan 0.000 0.271 186 P C -1.554 175.673 177.300 -0.122 0.000 1.226 186 P CA -0.215 62.705 63.100 -0.301 0.000 0.765 186 P CB 0.432 31.480 31.700 -1.087 0.000 0.835 187 L N 3.800 125.100 121.223 0.130 0.000 2.381 187 L HA 0.781 5.122 4.340 0.001 0.000 0.274 187 L C -0.920 176.190 176.870 0.399 0.000 0.988 187 L CA -0.589 54.425 54.840 0.291 0.000 0.824 187 L CB 1.505 43.733 42.059 0.282 0.000 1.263 187 L HN 0.356 nan 8.230 nan 0.000 0.410 188 A N 4.884 127.978 122.820 0.457 0.000 2.330 188 A HA 0.890 5.210 4.320 0.001 0.000 0.329 188 A C -1.208 176.501 177.584 0.207 0.000 1.135 188 A CA -0.527 51.714 52.037 0.340 0.000 0.817 188 A CB 1.358 20.566 19.000 0.347 0.000 1.269 188 A HN 0.892 nan 8.150 nan 0.000 0.469 189 I N 0.194 120.789 120.570 0.042 0.000 2.610 189 I HA 0.423 4.594 4.170 0.001 0.000 0.289 189 I C -0.757 175.262 176.117 -0.163 0.000 1.163 189 I CA -0.065 61.086 61.300 -0.248 0.000 1.044 189 I CB 2.123 39.831 38.000 -0.488 0.000 1.251 189 I HN 0.804 nan 8.210 nan 0.000 0.424 190 Q N 7.658 127.362 119.800 -0.159 0.000 2.290 190 Q HA 0.797 5.138 4.340 0.001 0.000 0.259 190 Q C -1.583 174.282 176.000 -0.225 0.000 0.941 190 Q CA -0.587 55.140 55.803 -0.126 0.000 0.912 190 Q CB 1.910 30.664 28.738 0.027 0.000 1.244 190 Q HN 0.719 nan 8.270 nan 0.000 0.441 191 V N -0.337 119.324 119.914 -0.423 0.000 3.160 191 V HA 0.527 4.647 4.120 0.001 0.000 0.310 191 V C -1.008 174.859 176.094 -0.379 0.000 1.181 191 V CA -1.073 61.021 62.300 -0.343 0.000 1.047 191 V CB 1.768 33.381 31.823 -0.350 0.000 1.068 191 V HN 0.962 nan 8.190 nan 0.000 0.441 192 H N 0.880 119.831 119.070 -0.197 0.000 2.502 192 H HA 0.417 4.983 4.556 0.016 0.000 0.327 192 H C 0.286 175.590 175.328 -0.041 0.000 1.099 192 H CA 0.159 56.194 56.048 -0.023 0.000 1.323 192 H CB 1.452 31.340 29.762 0.209 0.000 1.450 192 H HN 0.951 nan 8.280 nan 0.000 0.502 193 H N 3.974 122.966 119.070 -0.130 0.000 2.529 193 H HA 0.056 4.608 4.556 -0.006 0.000 0.277 193 H C 1.604 176.956 175.328 0.041 0.000 0.999 193 H CA 1.202 57.175 56.048 -0.124 0.000 1.256 193 H CB -0.017 29.338 29.762 -0.678 0.000 1.402 193 H HN 0.755 nan 8.280 nan 0.000 0.566 194 A N 0.383 123.582 122.820 0.632 0.000 2.024 194 A HA -0.106 4.215 4.320 0.001 0.000 0.220 194 A C 2.388 180.148 177.584 0.293 0.000 1.164 194 A CA 2.195 54.494 52.037 0.435 0.000 0.643 194 A CB -0.511 18.573 19.000 0.139 0.000 0.806 194 A HN 0.352 nan 8.150 nan 0.000 0.451 195 V N -6.507 113.431 119.914 0.039 0.000 3.612 195 V HA 0.338 4.459 4.120 0.001 0.000 0.268 195 V C 0.521 176.551 176.094 -0.105 0.000 1.365 195 V CA -0.138 62.103 62.300 -0.098 0.000 1.044 195 V CB -0.498 31.071 31.823 -0.423 0.000 0.820 195 V HN 0.326 nan 8.190 nan 0.000 0.444 196 C N 2.105 121.401 119.300 -0.007 0.000 2.446 196 C HA 0.663 5.124 4.460 0.001 0.000 0.329 196 C C -0.522 174.602 174.990 0.223 0.000 1.166 196 C CA -0.748 58.272 59.018 0.003 0.000 1.341 196 C CB 0.867 28.572 27.740 -0.058 0.000 1.970 196 C HN 0.546 nan 8.230 nan 0.000 0.452 197 D N 1.688 122.383 120.400 0.492 0.000 2.383 197 D HA 0.241 4.882 4.640 0.001 0.000 0.248 197 D C 1.264 177.662 176.300 0.163 0.000 1.170 197 D CA 0.184 54.349 54.000 0.274 0.000 0.977 197 D CB 0.881 41.812 40.800 0.218 0.000 1.120 197 D HN 0.718 nan 8.370 nan 0.000 0.481 198 G N 0.523 109.323 108.800 0.001 0.000 2.513 198 G HA2 -0.350 3.610 3.960 0.001 0.000 0.219 198 G HA3 -0.350 3.610 3.960 0.001 0.000 0.219 198 G C 1.393 176.285 174.900 -0.015 0.000 1.160 198 G CA 0.725 45.817 45.100 -0.013 0.000 0.767 198 G HN 0.514 nan 8.290 nan 0.000 0.571 199 F N 1.658 121.493 119.950 -0.192 0.000 2.063 199 F HA -0.284 4.243 4.527 -0.000 0.000 0.298 199 F C 2.727 178.360 175.800 -0.278 0.000 1.105 199 F CA 2.686 60.517 58.000 -0.282 0.000 1.215 199 F CB -0.376 38.367 39.000 -0.429 0.000 0.972 199 F HN 0.363 nan 8.300 nan 0.000 0.483 200 H N -1.046 117.925 119.070 -0.165 0.000 2.357 200 H HA -0.103 4.453 4.556 -0.001 0.000 0.301 200 H C 2.250 177.494 175.328 -0.140 0.000 1.082 200 H CA 1.726 57.603 56.048 -0.285 0.000 1.342 200 H CB -0.702 28.939 29.762 -0.201 0.000 1.389 200 H HN 0.210 nan 8.280 nan 0.000 0.511 201 V N 0.539 120.506 119.914 0.088 0.000 2.427 201 V HA -0.170 3.950 4.120 0.001 0.000 0.248 201 V C 2.662 178.758 176.094 0.004 0.000 1.051 201 V CA 1.761 64.137 62.300 0.126 0.000 1.048 201 V CB -1.096 30.811 31.823 0.141 0.000 0.666 201 V HN 0.669 nan 8.190 nan 0.000 0.456 202 G N 0.617 109.369 108.800 -0.080 0.000 2.476 202 G HA2 -0.339 3.621 3.960 0.001 0.000 0.218 202 G HA3 -0.339 3.621 3.960 0.001 0.000 0.218 202 G C 1.696 176.461 174.900 -0.225 0.000 1.164 202 G CA 1.182 46.202 45.100 -0.132 0.000 0.768 202 G HN 0.526 nan 8.290 nan 0.000 0.560 203 R N -0.432 119.794 120.500 -0.457 0.000 2.092 203 R HA 0.071 4.412 4.340 0.001 0.000 0.231 203 R C 2.426 178.592 176.300 -0.222 0.000 1.119 203 R CA 1.356 57.196 56.100 -0.434 0.000 0.970 203 R CB -0.447 29.416 30.300 -0.727 0.000 0.864 203 R HN 0.342 nan 8.270 nan 0.000 0.440 204 M N 1.111 120.609 119.600 -0.169 0.000 2.163 204 M HA -0.246 4.235 4.480 0.001 0.000 0.258 204 M C 2.160 178.425 176.300 -0.058 0.000 1.071 204 M CA 1.928 57.188 55.300 -0.067 0.000 1.093 204 M CB -0.412 32.199 32.600 0.018 0.000 1.285 204 M HN 0.368 nan 8.290 nan 0.000 0.420 205 L N 0.254 121.461 121.223 -0.026 0.000 2.043 205 L HA -0.317 4.024 4.340 0.001 0.000 0.212 205 L C 2.205 179.072 176.870 -0.005 0.000 1.075 205 L CA 1.481 56.323 54.840 0.004 0.000 0.752 205 L CB -1.082 40.998 42.059 0.035 0.000 0.891 205 L HN 0.422 nan 8.230 nan 0.000 0.432 206 N N 0.138 118.826 118.700 -0.019 0.000 2.058 206 N HA -0.189 4.552 4.740 0.001 0.000 0.191 206 N C 1.733 177.246 175.510 0.006 0.000 1.037 206 N CA 1.363 54.409 53.050 -0.008 0.000 0.848 206 N CB -0.271 38.204 38.487 -0.021 0.000 1.021 206 N HN 0.403 nan 8.380 nan 0.000 0.422 207 E N 0.371 120.572 120.200 0.002 0.000 2.118 207 E HA -0.165 4.186 4.350 0.001 0.000 0.195 207 E C 1.875 178.495 176.600 0.034 0.000 0.992 207 E CA 0.490 56.916 56.400 0.043 0.000 0.804 207 E CB -0.151 29.596 29.700 0.077 0.000 0.741 207 E HN 0.133 nan 8.360 nan 0.000 0.458 208 L N 1.432 122.632 121.223 -0.038 0.000 1.970 208 L HA -0.286 4.055 4.340 0.001 0.000 0.212 208 L C 2.460 179.318 176.870 -0.020 0.000 1.071 208 L CA 2.078 56.859 54.840 -0.098 0.000 0.751 208 L CB -0.698 41.281 42.059 -0.133 0.000 0.889 208 L HN 0.025 nan 8.230 nan 0.000 0.432 209 Q N -0.486 119.320 119.800 0.009 0.000 2.152 209 Q HA -0.286 4.055 4.340 0.001 0.000 0.206 209 Q C 2.281 178.308 176.000 0.044 0.000 0.985 209 Q CA 2.438 58.259 55.803 0.031 0.000 0.863 209 Q CB -0.459 28.299 28.738 0.032 0.000 0.904 209 Q HN 0.764 nan 8.270 nan 0.000 0.422 210 Q N -1.595 118.233 119.800 0.047 0.000 2.020 210 Q HA -0.205 4.136 4.340 0.001 0.000 0.198 210 Q C 1.867 177.893 176.000 0.042 0.000 0.974 210 Q CA 1.282 57.110 55.803 0.042 0.000 0.829 210 Q CB -0.488 28.271 28.738 0.036 0.000 0.894 210 Q HN 0.549 nan 8.270 nan 0.000 0.433 211 Y N 0.819 121.108 120.300 -0.017 0.000 2.128 211 Y HA -0.319 4.232 4.550 0.002 0.000 0.284 211 Y C 2.621 178.554 175.900 0.054 0.000 1.154 211 Y CA 1.718 59.813 58.100 -0.008 0.000 1.149 211 Y CB -0.445 37.942 38.460 -0.121 0.000 0.976 211 Y HN 0.337 nan 8.280 nan 0.000 0.505 212 C N 0.138 119.536 119.300 0.163 0.000 2.401 212 C HA -0.231 4.230 4.460 0.001 0.000 0.276 212 C C 2.280 177.420 174.990 0.249 0.000 1.233 212 C CA 1.585 60.714 59.018 0.185 0.000 1.753 212 C CB -0.982 26.785 27.740 0.045 0.000 2.029 212 C HN 0.580 nan 8.230 nan 0.000 0.478 213 D N -0.010 120.471 120.400 0.135 0.000 2.310 213 D HA -0.061 4.580 4.640 0.001 0.000 0.212 213 D C 1.564 177.907 176.300 0.073 0.000 0.965 213 D CA 1.012 55.074 54.000 0.104 0.000 0.879 213 D CB -0.346 40.488 40.800 0.056 0.000 0.921 213 D HN 0.686 nan 8.370 nan 0.000 0.510 214 E N -1.294 118.929 120.200 0.038 0.000 2.714 214 E HA 0.064 4.415 4.350 0.001 0.000 0.219 214 E C -0.189 176.398 176.600 -0.023 0.000 0.979 214 E CA -0.569 55.810 56.400 -0.036 0.000 1.092 214 E CB 0.600 30.235 29.700 -0.108 0.000 1.049 214 E HN 0.125 nan 8.360 nan 0.000 0.487 215 W N 2.010 123.230 121.300 -0.133 0.000 2.315 215 W HA 0.180 4.842 4.660 0.003 0.000 0.316 215 W C 0.345 176.857 176.519 -0.011 0.000 1.211 215 W CA -0.114 57.181 57.345 -0.084 0.000 1.201 215 W CB 0.851 30.365 29.460 0.091 0.000 1.184 215 W HN -0.138 nan 8.180 nan 0.000 0.544 216 Q N 4.869 124.338 119.800 -0.551 0.000 2.175 216 Q HA 0.346 4.686 4.340 0.001 0.000 0.225 216 Q C 0.517 176.041 176.000 -0.794 0.000 0.837 216 Q CA 0.322 55.815 55.803 -0.515 0.000 1.032 216 Q CB 0.509 29.095 28.738 -0.252 0.000 1.137 216 Q HN 0.873 nan 8.270 nan 0.000 0.483 217 G N -0.309 107.443 108.800 -1.746 0.000 2.757 217 G HA2 0.128 4.088 3.960 0.001 0.000 0.638 217 G HA3 0.128 4.088 3.960 0.001 0.000 0.638 217 G C 0.072 174.713 174.900 -0.432 0.000 1.344 217 G CA -0.516 43.825 45.100 -1.264 0.000 0.855 217 G HN 0.750 nan 8.290 nan 0.000 0.537 218 G N 0.000 108.940 108.800 0.234 0.000 5.446 218 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 218 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 218 G CA 0.000 45.287 45.100 0.312 0.000 0.502 218 G HN 0.000 nan 8.290 nan 0.000 0.925