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 2wvq_1_A DATA FIRST_RESID 11 DATA SEQUENCE GSNVAGLFNN CVACFEYVQL GRHFGRDYER CQLRLDIAKA RLSRWGEAVK DATA SEQUENCE INDDPRFHSD APTDKSVQLA KSIVEEILLL FESAQKTSKR YELVADQQDL DATA SEQUENCE VVFEDKDMKP IGRALHRRLN DLVSRRQKQT SLAKKTAWAL YDGKSLEKIV DATA SEQUENCE DQVARFVDEL EKAFPIEAVC HKLAEIEIEE VEDEASLTIL KDAAGGIDAA DATA SEQUENCE MSDAAAQKID A 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 11 G HA2 0.000 nan 3.960 nan 0.000 0.244 11 G HA3 0.000 3.955 3.960 -0.008 0.000 0.244 11 G C 0.000 174.917 174.900 0.028 0.000 0.946 11 G CA 0.000 45.116 45.100 0.027 0.000 0.502 12 S N 0.753 116.469 115.700 0.027 0.000 3.456 12 S HA 0.203 4.668 4.470 -0.008 0.000 0.229 12 S C 0.669 175.290 174.600 0.035 0.000 1.416 12 S CA -0.165 58.053 58.200 0.029 0.000 1.197 12 S CB -1.726 61.488 63.200 0.023 0.000 1.201 12 S HN 0.618 nan 8.310 nan 0.000 0.479 13 N N -0.381 118.340 118.700 0.034 0.000 2.531 13 N HA 0.271 5.006 4.740 -0.008 0.000 0.290 13 N C 1.014 176.558 175.510 0.057 0.000 1.257 13 N CA -0.865 52.208 53.050 0.039 0.000 0.863 13 N CB 1.177 39.675 38.487 0.019 0.000 1.320 13 N HN -0.009 nan 8.380 nan 0.000 0.538 14 V N 0.253 120.233 119.914 0.110 0.000 2.343 14 V HA -0.224 3.890 4.120 -0.008 0.000 0.247 14 V C 2.628 178.816 176.094 0.156 0.000 1.051 14 V CA 2.469 64.887 62.300 0.196 0.000 1.036 14 V CB -1.299 30.770 31.823 0.411 0.000 0.654 14 V HN 0.873 nan 8.190 nan 0.000 0.451 15 A N 0.681 123.510 122.820 0.015 0.000 1.902 15 A HA -0.065 4.250 4.320 -0.008 0.000 0.217 15 A C 2.430 180.054 177.584 0.067 0.000 1.181 15 A CA 1.929 53.934 52.037 -0.052 0.000 0.623 15 A CB -1.224 17.524 19.000 -0.419 0.000 0.818 15 A HN 0.519 nan 8.150 nan 0.000 0.443 16 G N -0.192 108.616 108.800 0.013 0.000 2.418 16 G HA2 -0.133 3.822 3.960 -0.008 0.000 0.217 16 G HA3 -0.133 3.822 3.960 -0.008 0.000 0.217 16 G C 1.561 176.501 174.900 0.066 0.000 1.158 16 G CA 1.043 46.170 45.100 0.045 0.000 0.771 16 G HN 0.427 nan 8.290 nan 0.000 0.545 17 L N -0.769 120.501 121.223 0.079 0.000 2.056 17 L HA 0.045 4.380 4.340 -0.008 0.000 0.207 17 L C 2.536 179.464 176.870 0.096 0.000 1.078 17 L CA 0.989 55.873 54.840 0.073 0.000 0.749 17 L CB -0.499 41.603 42.059 0.072 0.000 0.901 17 L HN 0.237 nan 8.230 nan 0.000 0.433 18 F N 1.451 121.418 119.950 0.028 0.000 2.095 18 F HA -0.268 4.253 4.527 -0.010 0.000 0.298 18 F C 2.446 178.274 175.800 0.046 0.000 1.104 18 F CA 1.786 59.816 58.000 0.050 0.000 1.232 18 F CB -0.320 38.732 39.000 0.086 0.000 0.987 18 F HN 0.113 nan 8.300 nan 0.000 0.475 19 N N 0.878 119.621 118.700 0.072 0.000 2.166 19 N HA -0.184 4.551 4.740 -0.008 0.000 0.186 19 N C 1.405 176.854 175.510 -0.102 0.000 1.019 19 N CA 1.307 54.331 53.050 -0.042 0.000 0.856 19 N CB -0.741 37.799 38.487 0.089 0.000 0.993 19 N HN 0.392 nan 8.380 nan 0.000 0.426 20 N N 0.999 119.666 118.700 -0.055 0.000 2.120 20 N HA -0.088 4.647 4.740 -0.008 0.000 0.188 20 N C 1.914 177.357 175.510 -0.112 0.000 1.024 20 N CA 0.642 53.660 53.050 -0.052 0.000 0.852 20 N CB -0.778 37.696 38.487 -0.021 0.000 1.003 20 N HN 0.240 nan 8.380 nan 0.000 0.424 21 C N 0.227 119.436 119.300 -0.152 0.000 2.413 21 C HA -0.050 4.405 4.460 -0.008 0.000 0.277 21 C C 2.876 177.773 174.990 -0.156 0.000 1.228 21 C CA 0.433 59.354 59.018 -0.163 0.000 1.731 21 C CB -1.000 26.674 27.740 -0.110 0.000 2.042 21 C HN 0.229 nan 8.230 nan 0.000 0.468 22 V N 1.427 121.201 119.914 -0.235 0.000 2.343 22 V HA -0.222 3.893 4.120 -0.008 0.000 0.247 22 V C 2.689 178.766 176.094 -0.028 0.000 1.051 22 V CA 2.253 64.484 62.300 -0.115 0.000 1.036 22 V CB -1.308 30.337 31.823 -0.297 0.000 0.654 22 V HN 0.620 nan 8.190 nan 0.000 0.451 23 A N -1.271 121.498 122.820 -0.084 0.000 2.070 23 A HA -0.241 4.074 4.320 -0.008 0.000 0.220 23 A C 2.332 179.896 177.584 -0.032 0.000 1.159 23 A CA 1.881 53.887 52.037 -0.051 0.000 0.656 23 A CB -1.033 17.980 19.000 0.022 0.000 0.800 23 A HN 0.601 nan 8.150 nan 0.000 0.453 24 C N -1.654 117.546 119.300 -0.165 0.000 2.413 24 C HA -0.150 4.305 4.460 -0.008 0.000 0.276 24 C C 2.317 177.060 174.990 -0.412 0.000 1.248 24 C CA 1.046 59.813 59.018 -0.418 0.000 1.742 24 C CB -1.781 25.114 27.740 -1.408 0.000 2.017 24 C HN 0.685 nan 8.230 nan 0.000 0.481 25 F N 1.502 121.212 119.950 -0.400 0.000 2.236 25 F HA -0.200 4.324 4.527 -0.005 0.000 0.302 25 F C 2.372 178.070 175.800 -0.171 0.000 1.073 25 F CA 1.996 59.899 58.000 -0.160 0.000 1.336 25 F CB -0.601 38.349 39.000 -0.083 0.000 1.040 25 F HN 0.468 nan 8.300 nan 0.000 0.507 26 E N -0.485 119.637 120.200 -0.130 0.000 2.285 26 E HA -0.204 4.141 4.350 -0.008 0.000 0.194 26 E C 1.305 177.667 176.600 -0.396 0.000 0.997 26 E CA 1.148 57.359 56.400 -0.314 0.000 0.845 26 E CB -0.630 28.785 29.700 -0.475 0.000 0.782 26 E HN 0.547 nan 8.360 nan 0.000 0.491 27 Y N 0.667 120.934 120.300 -0.054 0.000 2.529 27 Y HA 0.150 4.696 4.550 -0.007 0.000 0.290 27 Y C 0.875 176.567 175.900 -0.348 0.000 1.177 27 Y CA -0.129 57.928 58.100 -0.073 0.000 1.305 27 Y CB 0.709 39.235 38.460 0.109 0.000 1.047 27 Y HN -0.009 nan 8.280 nan 0.000 0.522 28 V N 1.542 121.265 119.914 -0.318 0.000 2.383 28 V HA 0.312 4.427 4.120 -0.008 0.000 0.275 28 V C -0.556 175.311 176.094 -0.379 0.000 1.036 28 V CA -0.531 61.389 62.300 -0.633 0.000 0.889 28 V CB 0.987 32.317 31.823 -0.821 0.000 0.985 28 V HN 0.210 nan 8.190 nan 0.000 0.459 29 Q N 5.339 124.885 119.800 -0.424 0.000 2.215 29 Q HA 0.661 4.996 4.340 -0.008 0.000 0.256 29 Q C -1.104 174.744 176.000 -0.254 0.000 0.972 29 Q CA -0.683 54.973 55.803 -0.246 0.000 0.889 29 Q CB 2.488 31.112 28.738 -0.191 0.000 1.281 29 Q HN 0.753 nan 8.270 nan 0.000 0.456 30 L N 0.807 121.948 121.223 -0.137 0.000 2.329 30 L HA 0.603 4.938 4.340 -0.008 0.000 0.279 30 L C 0.423 177.378 176.870 0.143 0.000 1.014 30 L CA -0.854 53.926 54.840 -0.100 0.000 0.814 30 L CB 1.562 43.417 42.059 -0.340 0.000 1.257 30 L HN 0.712 nan 8.230 nan 0.000 0.424 31 G N 1.090 110.075 108.800 0.308 0.000 2.547 31 G HA2 0.174 4.129 3.960 -0.008 0.000 0.291 31 G HA3 0.174 4.129 3.960 -0.008 0.000 0.291 31 G C 0.816 175.953 174.900 0.394 0.000 1.211 31 G CA -0.469 44.797 45.100 0.277 0.000 0.950 31 G HN 0.836 nan 8.290 nan 0.000 0.504 32 R N -0.842 119.759 120.500 0.168 0.000 2.139 32 R HA -0.188 4.147 4.340 -0.008 0.000 0.243 32 R C 1.661 178.064 176.300 0.170 0.000 1.145 32 R CA 2.002 58.087 56.100 -0.025 0.000 0.976 32 R CB -0.520 29.744 30.300 -0.059 0.000 0.866 32 R HN 0.676 nan 8.270 nan 0.000 0.449 33 H N -0.827 118.346 119.070 0.172 0.000 2.559 33 H HA 0.034 4.585 4.556 -0.008 0.000 0.273 33 H C 1.147 176.471 175.328 -0.007 0.000 1.000 33 H CA 1.226 57.306 56.048 0.054 0.000 1.195 33 H CB -0.106 29.627 29.762 -0.048 0.000 1.368 33 H HN 0.211 nan 8.280 nan 0.000 0.592 34 F N -0.047 120.079 119.950 0.293 0.000 2.269 34 F HA -0.075 4.448 4.527 -0.007 0.000 0.301 34 F C 2.196 178.082 175.800 0.145 0.000 1.082 34 F CA 0.958 59.076 58.000 0.196 0.000 1.360 34 F CB -0.508 38.589 39.000 0.161 0.000 1.041 34 F HN 0.355 nan 8.300 nan 0.000 0.512 35 G N 0.759 109.807 108.800 0.413 0.000 2.622 35 G HA2 -0.428 3.527 3.960 -0.008 0.000 0.307 35 G HA3 -0.428 3.527 3.960 -0.008 0.000 0.307 35 G C 0.968 175.960 174.900 0.153 0.000 1.226 35 G CA 0.646 45.921 45.100 0.292 0.000 0.997 35 G HN 0.377 nan 8.290 nan 0.000 0.551 36 R N 0.780 121.336 120.500 0.092 0.000 2.323 36 R HA 0.243 4.578 4.340 -0.008 0.000 0.198 36 R C 1.462 177.757 176.300 -0.008 0.000 0.988 36 R CA 1.077 57.196 56.100 0.031 0.000 1.041 36 R CB -0.095 30.226 30.300 0.035 0.000 0.926 36 R HN 0.363 nan 8.270 nan 0.000 0.476 37 D N -0.224 120.194 120.400 0.030 0.000 2.340 37 D HA -0.079 4.556 4.640 -0.008 0.000 0.220 37 D C 1.042 177.324 176.300 -0.030 0.000 1.039 37 D CA -0.044 53.974 54.000 0.031 0.000 0.866 37 D CB 0.054 40.925 40.800 0.118 0.000 0.913 37 D HN 0.209 nan 8.370 nan 0.000 0.523 38 Y N 1.504 121.614 120.300 -0.317 0.000 2.053 38 Y HA -0.214 4.333 4.550 -0.006 0.000 0.277 38 Y C 2.013 177.670 175.900 -0.405 0.000 1.159 38 Y CA 2.282 60.042 58.100 -0.566 0.000 1.125 38 Y CB -0.442 37.225 38.460 -1.322 0.000 0.969 38 Y HN 0.034 nan 8.280 nan 0.000 0.492 39 E N 0.014 119.808 120.200 -0.676 0.000 2.038 39 E HA -0.288 4.057 4.350 -0.008 0.000 0.195 39 E C 2.603 178.924 176.600 -0.466 0.000 1.000 39 E CA 1.424 57.401 56.400 -0.705 0.000 0.803 39 E CB -0.355 29.125 29.700 -0.366 0.000 0.750 39 E HN 0.490 nan 8.360 nan 0.000 0.448 40 R N 0.043 120.375 120.500 -0.280 0.000 2.073 40 R HA -0.150 4.185 4.340 -0.008 0.000 0.234 40 R C 2.392 178.583 176.300 -0.181 0.000 1.134 40 R CA 1.766 57.758 56.100 -0.179 0.000 0.952 40 R CB -0.538 29.703 30.300 -0.099 0.000 0.850 40 R HN 0.338 nan 8.270 nan 0.000 0.433 41 C N 0.593 119.773 119.300 -0.201 0.000 2.425 41 C HA -0.072 4.383 4.460 -0.008 0.000 0.277 41 C C 2.675 177.515 174.990 -0.250 0.000 1.280 41 C CA 0.871 59.775 59.018 -0.189 0.000 1.744 41 C CB -0.713 26.895 27.740 -0.220 0.000 1.989 41 C HN 0.587 nan 8.230 nan 0.000 0.491 42 Q N 0.934 120.502 119.800 -0.387 0.000 2.050 42 Q HA -0.091 4.244 4.340 -0.008 0.000 0.202 42 Q C 1.990 177.880 176.000 -0.183 0.000 0.980 42 Q CA 1.753 57.351 55.803 -0.342 0.000 0.840 42 Q CB -0.554 27.811 28.738 -0.622 0.000 0.898 42 Q HN 0.662 nan 8.270 nan 0.000 0.424 43 L N -0.012 121.094 121.223 -0.194 0.000 2.079 43 L HA -0.196 4.139 4.340 -0.008 0.000 0.210 43 L C 2.553 179.383 176.870 -0.067 0.000 1.081 43 L CA 1.246 56.026 54.840 -0.099 0.000 0.752 43 L CB -0.492 41.504 42.059 -0.105 0.000 0.896 43 L HN 0.200 nan 8.230 nan 0.000 0.433 44 R N -0.326 120.134 120.500 -0.067 0.000 2.081 44 R HA -0.147 4.188 4.340 -0.008 0.000 0.235 44 R C 2.184 178.488 176.300 0.007 0.000 1.131 44 R CA 1.144 57.228 56.100 -0.027 0.000 0.960 44 R CB -0.831 29.460 30.300 -0.015 0.000 0.856 44 R HN 0.240 nan 8.270 nan 0.000 0.436 45 L N 1.849 123.086 121.223 0.024 0.000 2.017 45 L HA -0.174 4.161 4.340 -0.008 0.000 0.208 45 L C 1.709 178.573 176.870 -0.010 0.000 1.073 45 L CA 1.820 56.734 54.840 0.123 0.000 0.745 45 L CB -0.891 41.260 42.059 0.153 0.000 0.894 45 L HN 0.099 nan 8.230 nan 0.000 0.432 46 D N -0.797 119.576 120.400 -0.045 0.000 2.144 46 D HA -0.163 4.472 4.640 -0.008 0.000 0.199 46 D C 2.383 178.579 176.300 -0.174 0.000 0.984 46 D CA 1.211 55.139 54.000 -0.120 0.000 0.834 46 D CB -0.026 40.743 40.800 -0.051 0.000 0.955 46 D HN 0.342 nan 8.370 nan 0.000 0.465 47 I N 1.172 121.676 120.570 -0.111 0.000 2.252 47 I HA -0.212 3.953 4.170 -0.008 0.000 0.245 47 I C 2.486 178.536 176.117 -0.112 0.000 1.102 47 I CA 0.892 62.137 61.300 -0.093 0.000 1.385 47 I CB -0.163 37.808 38.000 -0.048 0.000 1.064 47 I HN -0.084 nan 8.210 nan 0.000 0.414 48 A N 0.642 123.396 122.820 -0.110 0.000 1.902 48 A HA -0.262 4.053 4.320 -0.008 0.000 0.217 48 A C 2.400 179.782 177.584 -0.337 0.000 1.181 48 A CA 1.860 53.845 52.037 -0.086 0.000 0.623 48 A CB -0.519 18.557 19.000 0.125 0.000 0.818 48 A HN 0.355 nan 8.150 nan 0.000 0.443 49 K N -0.304 119.607 120.400 -0.816 0.000 2.057 49 K HA -0.064 4.251 4.320 -0.008 0.000 0.206 49 K C 2.118 178.479 176.600 -0.398 0.000 1.050 49 K CA 1.168 56.831 56.287 -1.039 0.000 0.935 49 K CB -0.312 31.463 32.500 -1.208 0.000 0.715 49 K HN 0.357 nan 8.250 nan 0.000 0.439 50 A N 1.509 124.171 122.820 -0.263 0.000 1.930 50 A HA -0.148 4.167 4.320 -0.008 0.000 0.217 50 A C 2.150 179.705 177.584 -0.049 0.000 1.175 50 A CA 1.265 53.226 52.037 -0.127 0.000 0.627 50 A CB -0.465 18.474 19.000 -0.101 0.000 0.815 50 A HN 0.332 nan 8.150 nan 0.000 0.443 51 R N -0.901 119.575 120.500 -0.040 0.000 2.093 51 R HA -0.043 4.292 4.340 -0.008 0.000 0.224 51 R C 2.042 178.410 176.300 0.113 0.000 1.101 51 R CA 1.325 57.446 56.100 0.034 0.000 0.979 51 R CB -0.332 29.987 30.300 0.033 0.000 0.877 51 R HN 0.451 nan 8.270 nan 0.000 0.441 52 L N 0.881 122.164 121.223 0.100 0.000 2.017 52 L HA -0.153 4.181 4.340 -0.008 0.000 0.208 52 L C 2.347 179.451 176.870 0.390 0.000 1.073 52 L CA 2.451 57.426 54.840 0.225 0.000 0.745 52 L CB -0.725 41.420 42.059 0.144 0.000 0.894 52 L HN 0.239 nan 8.230 nan 0.000 0.432 53 S N -0.711 115.115 115.700 0.210 0.000 2.399 53 S HA -0.266 4.199 4.470 -0.008 0.000 0.231 53 S C 2.268 177.008 174.600 0.233 0.000 1.022 53 S CA 1.115 59.496 58.200 0.303 0.000 0.983 53 S CB -0.717 62.545 63.200 0.102 0.000 0.803 53 S HN 0.557 nan 8.310 nan 0.000 0.480 54 R N -0.410 120.174 120.500 0.139 0.000 2.103 54 R HA -0.174 4.161 4.340 -0.008 0.000 0.242 54 R C 2.124 178.462 176.300 0.063 0.000 1.142 54 R CA 1.881 58.025 56.100 0.074 0.000 0.960 54 R CB -0.619 29.713 30.300 0.054 0.000 0.858 54 R HN 0.692 nan 8.270 nan 0.000 0.439 55 W N 0.389 121.678 121.300 -0.019 0.000 2.335 55 W HA -0.097 4.557 4.660 -0.010 0.000 0.311 55 W C 1.959 178.296 176.519 -0.303 0.000 1.213 55 W CA 2.076 59.357 57.345 -0.107 0.000 1.274 55 W CB -0.763 28.674 29.460 -0.038 0.000 1.148 55 W HN 0.180 nan 8.180 nan 0.000 0.498 56 G N -0.321 108.287 108.800 -0.320 0.000 2.422 56 G HA2 -0.346 3.609 3.960 -0.008 0.000 0.218 56 G HA3 -0.346 3.609 3.960 -0.008 0.000 0.218 56 G C 1.260 175.753 174.900 -0.678 0.000 1.146 56 G CA 1.336 45.838 45.100 -0.996 0.000 0.769 56 G HN 0.364 nan 8.290 nan 0.000 0.547 57 E N 0.852 120.849 120.200 -0.340 0.000 2.072 57 E HA 0.091 4.436 4.350 -0.008 0.000 0.191 57 E C 2.680 179.094 176.600 -0.311 0.000 0.985 57 E CA 1.316 57.564 56.400 -0.254 0.000 0.801 57 E CB -0.486 29.141 29.700 -0.122 0.000 0.750 57 E HN 0.270 nan 8.360 nan 0.000 0.452 58 A N -0.020 122.585 122.820 -0.358 0.000 1.902 58 A HA -0.114 4.201 4.320 -0.008 0.000 0.217 58 A C 2.387 179.722 177.584 -0.416 0.000 1.181 58 A CA 1.553 53.395 52.037 -0.325 0.000 0.623 58 A CB -0.608 18.220 19.000 -0.285 0.000 0.818 58 A HN 0.229 nan 8.150 nan 0.000 0.443 59 V N -0.404 119.067 119.914 -0.739 0.000 3.541 59 V HA -0.019 4.096 4.120 -0.008 0.000 0.267 59 V C 0.297 176.052 176.094 -0.566 0.000 1.213 59 V CA 0.971 62.792 62.300 -0.797 0.000 1.149 59 V CB -1.015 29.815 31.823 -1.654 0.000 0.822 59 V HN 0.684 nan 8.190 nan 0.000 0.462 60 K N -0.775 119.339 120.400 -0.476 0.000 3.150 60 K HA -0.263 4.052 4.320 -0.008 0.000 0.267 60 K C 0.880 177.279 176.600 -0.335 0.000 1.028 60 K CA 0.667 56.772 56.287 -0.303 0.000 0.753 60 K CB -1.808 30.601 32.500 -0.152 0.000 1.288 60 K HN 0.413 nan 8.250 nan 0.000 0.473 61 I N 0.878 121.080 120.570 -0.614 0.000 2.248 61 I HA -0.313 3.852 4.170 -0.008 0.000 0.248 61 I C 1.427 177.447 176.117 -0.162 0.000 1.107 61 I CA 2.074 62.940 61.300 -0.722 0.000 1.373 61 I CB -0.101 37.286 38.000 -1.021 0.000 1.055 61 I HN 0.368 nan 8.210 nan 0.000 0.418 62 N N -0.365 118.301 118.700 -0.058 0.000 2.463 62 N HA -0.064 4.671 4.740 -0.008 0.000 0.181 62 N C 0.758 176.325 175.510 0.096 0.000 1.078 62 N CA 0.707 53.840 53.050 0.138 0.000 0.902 62 N CB 0.185 38.707 38.487 0.057 0.000 0.970 62 N HN 0.403 nan 8.380 nan 0.000 0.451 63 D N -0.369 120.048 120.400 0.029 0.000 2.455 63 D HA -0.028 4.607 4.640 -0.008 0.000 0.228 63 D C -0.137 176.159 176.300 -0.008 0.000 1.070 63 D CA 0.421 54.401 54.000 -0.033 0.000 0.881 63 D CB 0.095 40.871 40.800 -0.039 0.000 1.087 63 D HN 0.075 nan 8.370 nan 0.000 0.498 64 D N 2.108 122.570 120.400 0.103 0.000 2.325 64 D HA 0.056 4.691 4.640 -0.008 0.000 0.251 64 D C -1.488 174.959 176.300 0.246 0.000 1.196 64 D CA -1.953 52.148 54.000 0.170 0.000 0.866 64 D CB 1.964 42.926 40.800 0.270 0.000 1.101 64 D HN -0.078 nan 8.370 nan 0.000 0.476 65 P HA -0.128 nan 4.420 nan 0.000 0.220 65 P C 1.284 178.653 177.300 0.115 0.000 1.148 65 P CA 0.617 63.779 63.100 0.102 0.000 0.803 65 P CB 0.400 32.110 31.700 0.016 0.000 0.782 66 R N -0.868 119.624 120.500 -0.013 0.000 2.133 66 R HA -0.142 4.193 4.340 -0.008 0.000 0.247 66 R C 1.819 177.975 176.300 -0.240 0.000 1.151 66 R CA 1.449 57.429 56.100 -0.200 0.000 0.971 66 R CB -0.752 29.289 30.300 -0.432 0.000 0.866 66 R HN 0.245 nan 8.270 nan 0.000 0.447 67 F N -1.585 118.433 119.950 0.114 0.000 2.797 67 F HA 0.058 4.581 4.527 -0.007 0.000 0.302 67 F C 1.051 176.773 175.800 -0.129 0.000 1.130 67 F CA 0.531 58.538 58.000 0.012 0.000 1.387 67 F CB 0.204 39.166 39.000 -0.063 0.000 1.107 67 F HN 0.039 nan 8.300 nan 0.000 0.577 68 H N -1.695 117.455 119.070 0.133 0.000 2.594 68 H HA 0.223 4.774 4.556 -0.009 0.000 0.279 68 H C 0.637 176.001 175.328 0.060 0.000 1.042 68 H CA -0.233 55.873 56.048 0.096 0.000 1.177 68 H CB 0.135 29.943 29.762 0.076 0.000 1.524 68 H HN -0.025 nan 8.280 nan 0.000 0.537 69 S N -1.334 114.431 115.700 0.107 0.000 2.565 69 S HA 0.088 4.553 4.470 -0.008 0.000 0.290 69 S C 0.787 175.415 174.600 0.048 0.000 1.150 69 S CA -0.480 57.759 58.200 0.066 0.000 1.058 69 S CB 2.295 65.518 63.200 0.038 0.000 1.032 69 S HN 0.188 nan 8.310 nan 0.000 0.510 70 D N 0.808 121.233 120.400 0.041 0.000 2.289 70 D HA 0.270 4.905 4.640 -0.008 0.000 0.207 70 D C 0.753 177.071 176.300 0.029 0.000 0.966 70 D CA 0.800 54.821 54.000 0.035 0.000 0.868 70 D CB 0.051 40.870 40.800 0.031 0.000 0.943 70 D HN 0.878 nan 8.370 nan 0.000 0.514 71 A N 1.250 124.084 122.820 0.024 0.000 3.105 71 A HA 0.498 4.813 4.320 -0.008 0.000 0.336 71 A C -2.415 175.176 177.584 0.011 0.000 1.042 71 A CA -0.992 51.056 52.037 0.018 0.000 0.851 71 A CB 0.532 19.541 19.000 0.014 0.000 1.068 71 A HN 0.252 nan 8.150 nan 0.000 0.477 72 P HA 0.189 nan 4.420 nan 0.000 0.272 72 P C 0.750 178.046 177.300 -0.007 0.000 1.223 72 P CA 0.275 63.370 63.100 -0.007 0.000 0.784 72 P CB 1.156 32.849 31.700 -0.012 0.000 0.923 73 T N -3.222 111.321 114.554 -0.018 0.000 3.018 73 T HA 0.028 4.373 4.350 -0.008 0.000 0.246 73 T C 0.682 175.370 174.700 -0.019 0.000 1.026 73 T CA 0.028 62.119 62.100 -0.014 0.000 1.081 73 T CB -0.341 68.519 68.868 -0.013 0.000 0.970 73 T HN 0.337 nan 8.240 nan 0.000 0.475 74 D N 1.917 122.298 120.400 -0.032 0.000 2.493 74 D HA 0.039 4.674 4.640 -0.008 0.000 0.240 74 D C 0.929 177.210 176.300 -0.033 0.000 1.142 74 D CA 0.151 54.127 54.000 -0.040 0.000 0.872 74 D CB 0.989 41.754 40.800 -0.058 0.000 1.173 74 D HN 0.201 nan 8.370 nan 0.000 0.467 75 K N 1.680 122.055 120.400 -0.042 0.000 2.044 75 K HA -0.135 4.180 4.320 -0.008 0.000 0.210 75 K C 2.049 178.621 176.600 -0.047 0.000 1.049 75 K CA 1.123 57.387 56.287 -0.037 0.000 0.927 75 K CB -0.111 32.362 32.500 -0.045 0.000 0.713 75 K HN 0.321 nan 8.250 nan 0.000 0.443 76 S N 0.762 116.388 115.700 -0.123 0.000 2.399 76 S HA -0.093 4.372 4.470 -0.008 0.000 0.231 76 S C 2.089 176.730 174.600 0.069 0.000 1.022 76 S CA 1.105 59.161 58.200 -0.240 0.000 0.983 76 S CB -0.087 62.671 63.200 -0.737 0.000 0.803 76 S HN 0.061 nan 8.310 nan 0.000 0.480 77 V N 1.585 121.577 119.914 0.129 0.000 2.535 77 V HA -0.111 4.004 4.120 -0.008 0.000 0.246 77 V C 2.343 178.542 176.094 0.176 0.000 1.045 77 V CA 1.202 63.643 62.300 0.235 0.000 1.058 77 V CB -0.684 31.103 31.823 -0.060 0.000 0.689 77 V HN 0.447 nan 8.190 nan 0.000 0.461 78 Q N -0.322 119.530 119.800 0.088 0.000 2.135 78 Q HA -0.222 4.113 4.340 -0.008 0.000 0.204 78 Q C 2.241 178.293 176.000 0.086 0.000 0.981 78 Q CA 1.467 57.311 55.803 0.070 0.000 0.856 78 Q CB -0.264 28.494 28.738 0.034 0.000 0.902 78 Q HN 0.419 nan 8.270 nan 0.000 0.425 79 L N 0.236 121.518 121.223 0.097 0.000 2.027 79 L HA -0.139 4.196 4.340 -0.008 0.000 0.206 79 L C 2.343 179.294 176.870 0.134 0.000 1.074 79 L CA 1.890 56.788 54.840 0.097 0.000 0.745 79 L CB -1.035 41.069 42.059 0.075 0.000 0.898 79 L HN 0.147 nan 8.230 nan 0.000 0.433 80 A N -0.791 122.183 122.820 0.257 0.000 1.933 80 A HA -0.264 4.051 4.320 -0.008 0.000 0.218 80 A C 2.431 180.106 177.584 0.151 0.000 1.175 80 A CA 1.955 54.141 52.037 0.248 0.000 0.628 80 A CB -0.510 18.818 19.000 0.548 0.000 0.814 80 A HN 0.385 nan 8.150 nan 0.000 0.444 81 K N -0.466 120.036 120.400 0.170 0.000 2.026 81 K HA -0.138 4.177 4.320 -0.008 0.000 0.208 81 K C 2.369 178.994 176.600 0.042 0.000 1.048 81 K CA 1.560 57.914 56.287 0.113 0.000 0.929 81 K CB -0.275 32.288 32.500 0.105 0.000 0.713 81 K HN 0.394 nan 8.250 nan 0.000 0.439 82 S N 0.479 116.198 115.700 0.031 0.000 2.370 82 S HA -0.132 4.333 4.470 -0.008 0.000 0.226 82 S C 1.896 176.449 174.600 -0.079 0.000 1.033 82 S CA 1.381 59.576 58.200 -0.009 0.000 1.011 82 S CB -0.249 62.957 63.200 0.011 0.000 0.852 82 S HN 0.338 nan 8.310 nan 0.000 0.457 83 I N 0.440 120.956 120.570 -0.090 0.000 2.252 83 I HA -0.104 4.061 4.170 -0.008 0.000 0.245 83 I C 2.304 178.214 176.117 -0.346 0.000 1.102 83 I CA 0.815 61.970 61.300 -0.241 0.000 1.385 83 I CB -0.300 37.616 38.000 -0.141 0.000 1.064 83 I HN 0.177 nan 8.210 nan 0.000 0.414 84 V N 0.591 120.408 119.914 -0.161 0.000 2.427 84 V HA -0.268 3.847 4.120 -0.008 0.000 0.248 84 V C 2.321 178.356 176.094 -0.098 0.000 1.051 84 V CA 1.910 64.154 62.300 -0.092 0.000 1.048 84 V CB -0.409 31.440 31.823 0.043 0.000 0.666 84 V HN 0.424 nan 8.190 nan 0.000 0.456 85 E N -0.465 119.685 120.200 -0.084 0.000 2.051 85 E HA -0.270 4.075 4.350 -0.008 0.000 0.192 85 E C 2.256 178.785 176.600 -0.118 0.000 0.991 85 E CA 1.469 57.828 56.400 -0.068 0.000 0.799 85 E CB -0.123 29.554 29.700 -0.039 0.000 0.748 85 E HN 0.618 nan 8.360 nan 0.000 0.449 86 E N 0.437 120.505 120.200 -0.220 0.000 2.110 86 E HA -0.186 4.159 4.350 -0.008 0.000 0.193 86 E C 2.023 178.403 176.600 -0.367 0.000 0.988 86 E CA 0.669 56.889 56.400 -0.300 0.000 0.804 86 E CB 0.009 29.477 29.700 -0.388 0.000 0.745 86 E HN 0.245 nan 8.360 nan 0.000 0.458 87 I N 0.499 120.794 120.570 -0.459 0.000 2.226 87 I HA -0.283 3.882 4.170 -0.008 0.000 0.245 87 I C 2.092 178.266 176.117 0.096 0.000 1.100 87 I CA 0.461 61.670 61.300 -0.152 0.000 1.374 87 I CB -0.149 37.832 38.000 -0.031 0.000 1.057 87 I HN 0.186 nan 8.210 nan 0.000 0.413 88 L N -0.128 121.123 121.223 0.048 0.000 2.012 88 L HA -0.232 4.103 4.340 -0.008 0.000 0.210 88 L C 2.360 179.272 176.870 0.070 0.000 1.073 88 L CA 1.809 56.701 54.840 0.086 0.000 0.748 88 L CB -1.151 40.916 42.059 0.014 0.000 0.891 88 L HN 0.177 nan 8.230 nan 0.000 0.431 89 L N -1.337 119.890 121.223 0.008 0.000 2.042 89 L HA -0.210 4.125 4.340 -0.008 0.000 0.210 89 L C 2.441 179.308 176.870 -0.005 0.000 1.076 89 L CA 1.286 56.123 54.840 -0.005 0.000 0.749 89 L CB -1.276 40.775 42.059 -0.014 0.000 0.893 89 L HN 0.212 nan 8.230 nan 0.000 0.432 90 L N -1.279 119.941 121.223 -0.005 0.000 2.013 90 L HA -0.246 4.089 4.340 -0.008 0.000 0.212 90 L C 2.334 179.105 176.870 -0.165 0.000 1.073 90 L CA 1.927 56.723 54.840 -0.073 0.000 0.753 90 L CB -0.716 41.291 42.059 -0.087 0.000 0.890 90 L HN 0.157 nan 8.230 nan 0.000 0.432 91 F N -0.531 119.388 119.950 -0.053 0.000 2.234 91 F HA -0.104 4.417 4.527 -0.009 0.000 0.296 91 F C 2.561 178.226 175.800 -0.225 0.000 1.089 91 F CA 1.330 59.281 58.000 -0.083 0.000 1.343 91 F CB -0.266 38.706 39.000 -0.047 0.000 1.040 91 F HN 0.179 nan 8.300 nan 0.000 0.498 92 E N 0.231 120.427 120.200 -0.006 0.000 2.038 92 E HA -0.210 4.135 4.350 -0.008 0.000 0.195 92 E C 2.285 178.790 176.600 -0.158 0.000 1.000 92 E CA 1.693 58.025 56.400 -0.114 0.000 0.803 92 E CB -0.081 29.578 29.700 -0.067 0.000 0.750 92 E HN 0.253 nan 8.360 nan 0.000 0.448 93 S N 0.535 116.172 115.700 -0.106 0.000 2.365 93 S HA -0.256 4.209 4.470 -0.008 0.000 0.225 93 S C 2.070 176.598 174.600 -0.121 0.000 1.039 93 S CA 1.264 59.408 58.200 -0.093 0.000 1.033 93 S CB -0.413 62.754 63.200 -0.055 0.000 0.887 93 S HN 0.489 nan 8.310 nan 0.000 0.447 94 A N 1.015 123.743 122.820 -0.154 0.000 1.908 94 A HA -0.224 4.091 4.320 -0.008 0.000 0.218 94 A C 2.124 179.515 177.584 -0.322 0.000 1.181 94 A CA 1.916 53.879 52.037 -0.124 0.000 0.627 94 A CB -0.741 18.278 19.000 0.030 0.000 0.818 94 A HN 0.574 nan 8.150 nan 0.000 0.445 95 Q N -0.285 119.073 119.800 -0.738 0.000 2.119 95 Q HA -0.162 4.173 4.340 -0.008 0.000 0.201 95 Q C 1.916 177.745 176.000 -0.284 0.000 0.972 95 Q CA 1.775 57.089 55.803 -0.816 0.000 0.847 95 Q CB -0.101 27.992 28.738 -1.075 0.000 0.903 95 Q HN 0.690 nan 8.270 nan 0.000 0.433 96 K N -0.689 119.597 120.400 -0.190 0.000 2.057 96 K HA -0.078 4.237 4.320 -0.008 0.000 0.206 96 K C 2.133 178.730 176.600 -0.005 0.000 1.050 96 K CA 1.657 57.899 56.287 -0.075 0.000 0.935 96 K CB -0.066 32.395 32.500 -0.064 0.000 0.715 96 K HN 0.192 nan 8.250 nan 0.000 0.439 97 T N 0.655 115.212 114.554 0.006 0.000 2.684 97 T HA -0.194 4.151 4.350 -0.008 0.000 0.267 97 T C 2.054 176.863 174.700 0.181 0.000 1.036 97 T CA 1.798 63.946 62.100 0.081 0.000 1.148 97 T CB -0.341 68.571 68.868 0.074 0.000 0.863 97 T HN 0.251 nan 8.240 nan 0.000 0.436 98 S N 0.662 116.497 115.700 0.226 0.000 2.370 98 S HA -0.141 4.324 4.470 -0.008 0.000 0.226 98 S C 2.056 176.901 174.600 0.407 0.000 1.033 98 S CA 1.433 59.894 58.200 0.434 0.000 1.011 98 S CB -0.246 63.265 63.200 0.518 0.000 0.852 98 S HN 0.429 nan 8.310 nan 0.000 0.457 99 K N 0.222 120.757 120.400 0.224 0.000 2.147 99 K HA 0.025 4.340 4.320 -0.008 0.000 0.205 99 K C 2.554 179.229 176.600 0.124 0.000 1.049 99 K CA 1.088 57.472 56.287 0.161 0.000 0.936 99 K CB -0.100 32.442 32.500 0.070 0.000 0.722 99 K HN 0.316 nan 8.250 nan 0.000 0.446 100 R N -0.818 119.751 120.500 0.116 0.000 2.115 100 R HA -0.141 4.194 4.340 -0.008 0.000 0.230 100 R C 2.113 178.454 176.300 0.069 0.000 1.111 100 R CA 1.283 57.428 56.100 0.074 0.000 0.976 100 R CB -0.249 30.090 30.300 0.065 0.000 0.870 100 R HN 0.285 nan 8.270 nan 0.000 0.445 101 Y N 1.913 122.213 120.300 -0.001 0.000 2.163 101 Y HA -0.189 4.357 4.550 -0.008 0.000 0.288 101 Y C 2.034 177.815 175.900 -0.197 0.000 1.136 101 Y CA 1.605 59.636 58.100 -0.114 0.000 1.147 101 Y CB 0.031 38.402 38.460 -0.149 0.000 0.987 101 Y HN 0.023 nan 8.280 nan 0.000 0.509 102 E N -0.283 119.937 120.200 0.033 0.000 2.097 102 E HA -0.271 4.074 4.350 -0.008 0.000 0.196 102 E C 1.980 178.539 176.600 -0.069 0.000 1.000 102 E CA 1.410 57.806 56.400 -0.006 0.000 0.804 102 E CB -0.360 29.432 29.700 0.154 0.000 0.740 102 E HN 0.379 nan 8.360 nan 0.000 0.454 103 L N -0.021 121.173 121.223 -0.048 0.000 2.141 103 L HA -0.088 4.247 4.340 -0.008 0.000 0.209 103 L C 1.985 178.795 176.870 -0.100 0.000 1.094 103 L CA 1.290 56.100 54.840 -0.051 0.000 0.763 103 L CB 0.125 42.168 42.059 -0.026 0.000 0.908 103 L HN -0.017 nan 8.230 nan 0.000 0.437 104 V N -1.130 118.679 119.914 -0.174 0.000 3.661 104 V HA 0.420 4.535 4.120 -0.008 0.000 0.271 104 V C 1.212 177.138 176.094 -0.280 0.000 1.315 104 V CA 0.374 62.552 62.300 -0.203 0.000 1.072 104 V CB 0.297 32.003 31.823 -0.194 0.000 0.830 104 V HN 0.394 nan 8.190 nan 0.000 0.443 105 A N 0.170 122.758 122.820 -0.388 0.000 2.287 105 A HA 0.444 4.759 4.320 -0.008 0.000 0.273 105 A C -0.187 177.276 177.584 -0.201 0.000 1.091 105 A CA -0.432 51.358 52.037 -0.412 0.000 0.817 105 A CB 0.116 18.736 19.000 -0.634 0.000 1.069 105 A HN 0.438 nan 8.150 nan 0.000 0.492 106 D N 0.106 120.420 120.400 -0.144 0.000 2.348 106 D HA 0.175 4.810 4.640 -0.008 0.000 0.249 106 D C 0.643 176.920 176.300 -0.038 0.000 1.110 106 D CA -0.465 53.492 54.000 -0.071 0.000 0.967 106 D CB 0.601 41.373 40.800 -0.046 0.000 1.139 106 D HN 0.457 nan 8.370 nan 0.000 0.466 107 Q N 0.497 120.286 119.800 -0.018 0.000 2.170 107 Q HA -0.192 4.143 4.340 -0.008 0.000 0.203 107 Q C 2.028 178.037 176.000 0.015 0.000 0.976 107 Q CA 1.322 57.126 55.803 0.003 0.000 0.858 107 Q CB -0.386 28.353 28.738 0.001 0.000 0.907 107 Q HN 0.613 nan 8.270 nan 0.000 0.433 108 Q N 0.700 120.506 119.800 0.010 0.000 2.077 108 Q HA -0.184 4.151 4.340 -0.008 0.000 0.206 108 Q C 0.962 176.990 176.000 0.047 0.000 0.989 108 Q CA 1.665 57.478 55.803 0.017 0.000 0.853 108 Q CB -0.311 28.437 28.738 0.016 0.000 0.907 108 Q HN 0.258 nan 8.270 nan 0.000 0.418 109 D N 0.353 120.799 120.400 0.077 0.000 2.355 109 D HA 0.057 4.692 4.640 -0.008 0.000 0.218 109 D C 1.551 177.981 176.300 0.216 0.000 1.004 109 D CA 0.527 54.629 54.000 0.170 0.000 0.880 109 D CB 0.272 41.176 40.800 0.172 0.000 0.911 109 D HN 0.313 nan 8.370 nan 0.000 0.528 110 L N 0.543 121.855 121.223 0.149 0.000 2.592 110 L HA 0.090 4.425 4.340 -0.008 0.000 0.227 110 L C 0.534 177.523 176.870 0.197 0.000 1.127 110 L CA -0.025 54.944 54.840 0.216 0.000 0.884 110 L CB 0.426 42.565 42.059 0.133 0.000 1.065 110 L HN -0.230 nan 8.230 nan 0.000 0.457 111 V N 1.731 121.702 119.914 0.095 0.000 2.572 111 V HA 0.065 4.180 4.120 -0.008 0.000 0.291 111 V C 0.331 176.390 176.094 -0.058 0.000 1.039 111 V CA -0.302 61.993 62.300 -0.007 0.000 1.055 111 V CB 1.304 33.079 31.823 -0.080 0.000 0.969 111 V HN 0.080 nan 8.190 nan 0.000 0.482 112 V N 2.717 122.569 119.914 -0.103 0.000 2.769 112 V HA 0.640 4.755 4.120 -0.008 0.000 0.312 112 V C -0.341 175.574 176.094 -0.299 0.000 1.058 112 V CA -1.083 61.123 62.300 -0.156 0.000 0.952 112 V CB 1.483 33.263 31.823 -0.072 0.000 1.019 112 V HN 0.519 nan 8.190 nan 0.000 0.445 113 F N 2.331 122.088 119.950 -0.321 0.000 2.545 113 F HA 0.385 4.908 4.527 -0.007 0.000 0.348 113 F C 1.177 176.710 175.800 -0.445 0.000 1.163 113 F CA 0.456 58.090 58.000 -0.610 0.000 1.331 113 F CB 0.583 38.680 39.000 -1.505 0.000 1.138 113 F HN 0.766 nan 8.300 nan 0.000 0.602 114 E N 0.533 120.667 120.200 -0.112 0.000 2.369 114 E HA 0.187 4.532 4.350 -0.008 0.000 0.270 114 E C -0.551 176.120 176.600 0.118 0.000 0.909 114 E CA -0.671 55.733 56.400 0.006 0.000 0.775 114 E CB 1.466 31.168 29.700 0.003 0.000 1.270 114 E HN 0.585 nan 8.360 nan 0.000 0.445 115 D N 1.482 121.951 120.400 0.115 0.000 2.351 115 D HA -0.244 4.391 4.640 -0.008 0.000 0.216 115 D C 1.407 177.767 176.300 0.100 0.000 0.968 115 D CA 1.107 55.164 54.000 0.095 0.000 0.899 115 D CB -0.164 40.609 40.800 -0.045 0.000 0.907 115 D HN 0.612 nan 8.370 nan 0.000 0.514 116 K N 0.180 120.633 120.400 0.088 0.000 2.360 116 K HA -0.130 4.185 4.320 -0.008 0.000 0.201 116 K C 0.716 177.375 176.600 0.099 0.000 1.046 116 K CA 1.221 57.553 56.287 0.074 0.000 0.945 116 K CB -0.031 32.500 32.500 0.051 0.000 0.750 116 K HN -0.037 nan 8.250 nan 0.000 0.464 117 D N 0.561 121.057 120.400 0.161 0.000 2.340 117 D HA 0.064 4.699 4.640 -0.008 0.000 0.220 117 D C 0.453 176.885 176.300 0.219 0.000 1.039 117 D CA 0.466 54.593 54.000 0.211 0.000 0.866 117 D CB 0.123 41.105 40.800 0.303 0.000 0.913 117 D HN 0.343 nan 8.370 nan 0.000 0.523 118 M N 0.760 120.460 119.600 0.168 0.000 2.247 118 M HA 0.145 4.620 4.480 -0.008 0.000 0.326 118 M C 0.702 177.014 176.300 0.019 0.000 1.134 118 M CA -0.224 55.094 55.300 0.030 0.000 1.136 118 M CB 1.351 33.911 32.600 -0.068 0.000 1.454 118 M HN -0.382 nan 8.290 nan 0.000 0.467 119 K N 1.542 121.937 120.400 -0.010 0.000 2.319 119 K HA 0.078 4.393 4.320 -0.008 0.000 0.265 119 K C -1.838 174.758 176.600 -0.007 0.000 1.000 119 K CA -1.242 55.042 56.287 -0.005 0.000 0.943 119 K CB -0.077 32.415 32.500 -0.014 0.000 0.950 119 K HN 0.297 nan 8.250 nan 0.000 0.485 120 P HA -0.181 nan 4.420 nan 0.000 0.217 120 P C 1.247 178.544 177.300 -0.004 0.000 1.148 120 P CA 1.099 64.200 63.100 0.002 0.000 0.828 120 P CB 0.103 31.805 31.700 0.004 0.000 0.783 121 I N -0.837 119.726 120.570 -0.011 0.000 2.202 121 I HA -0.153 4.012 4.170 -0.008 0.000 0.242 121 I C 2.096 178.199 176.117 -0.022 0.000 1.091 121 I CA 1.892 63.182 61.300 -0.016 0.000 1.368 121 I CB -0.657 37.331 38.000 -0.019 0.000 1.058 121 I HN -0.037 nan 8.210 nan 0.000 0.410 122 G N 0.276 109.055 108.800 -0.036 0.000 2.403 122 G HA2 -0.248 3.707 3.960 -0.008 0.000 0.216 122 G HA3 -0.248 3.707 3.960 -0.008 0.000 0.216 122 G C 1.785 176.667 174.900 -0.030 0.000 1.154 122 G CA 0.516 45.583 45.100 -0.056 0.000 0.784 122 G HN 0.342 nan 8.290 nan 0.000 0.538 123 R N 0.623 121.114 120.500 -0.015 0.000 2.096 123 R HA 0.019 4.354 4.340 -0.008 0.000 0.235 123 R C 2.754 179.087 176.300 0.055 0.000 1.127 123 R CA 1.472 57.590 56.100 0.030 0.000 0.968 123 R CB -0.374 29.944 30.300 0.029 0.000 0.861 123 R HN 0.263 nan 8.270 nan 0.000 0.440 124 A N 1.100 123.932 122.820 0.020 0.000 1.902 124 A HA -0.137 4.178 4.320 -0.008 0.000 0.217 124 A C 2.013 179.595 177.584 -0.004 0.000 1.181 124 A CA 0.930 52.970 52.037 0.006 0.000 0.623 124 A CB -0.442 18.556 19.000 -0.004 0.000 0.818 124 A HN 0.286 nan 8.150 nan 0.000 0.443 125 L N -0.658 120.563 121.223 -0.003 0.000 2.017 125 L HA -0.151 4.184 4.340 -0.008 0.000 0.208 125 L C 2.351 179.215 176.870 -0.010 0.000 1.073 125 L CA 2.478 57.309 54.840 -0.015 0.000 0.745 125 L CB -1.421 40.624 42.059 -0.022 0.000 0.894 125 L HN 0.705 nan 8.230 nan 0.000 0.432 126 H N -0.155 118.867 119.070 -0.080 0.000 2.290 126 H HA -0.167 4.384 4.556 -0.010 0.000 0.298 126 H C 2.440 177.727 175.328 -0.069 0.000 1.087 126 H CA 2.171 58.167 56.048 -0.087 0.000 1.291 126 H CB 0.069 29.773 29.762 -0.096 0.000 1.369 126 H HN 0.175 nan 8.280 nan 0.000 0.492 127 R N -0.272 120.145 120.500 -0.138 0.000 2.081 127 R HA -0.109 4.226 4.340 -0.008 0.000 0.235 127 R C 2.658 178.870 176.300 -0.147 0.000 1.131 127 R CA 1.508 57.505 56.100 -0.172 0.000 0.960 127 R CB -0.227 30.038 30.300 -0.057 0.000 0.856 127 R HN 0.344 nan 8.270 nan 0.000 0.436 128 R N 0.568 121.009 120.500 -0.098 0.000 2.073 128 R HA -0.153 4.182 4.340 -0.008 0.000 0.234 128 R C 1.797 178.035 176.300 -0.102 0.000 1.134 128 R CA 1.385 57.435 56.100 -0.082 0.000 0.952 128 R CB -0.228 30.040 30.300 -0.055 0.000 0.850 128 R HN 0.079 nan 8.270 nan 0.000 0.433 129 L N 1.524 122.674 121.223 -0.121 0.000 2.093 129 L HA -0.091 4.244 4.340 -0.008 0.000 0.208 129 L C 1.749 178.518 176.870 -0.167 0.000 1.085 129 L CA 1.739 56.502 54.840 -0.129 0.000 0.755 129 L CB -1.134 40.854 42.059 -0.119 0.000 0.904 129 L HN 0.326 nan 8.230 nan 0.000 0.435 130 N N -0.683 117.874 118.700 -0.239 0.000 2.106 130 N HA -0.188 4.547 4.740 -0.008 0.000 0.188 130 N C 1.247 176.661 175.510 -0.159 0.000 1.029 130 N CA 1.153 54.060 53.050 -0.238 0.000 0.848 130 N CB 0.014 38.298 38.487 -0.340 0.000 1.007 130 N HN 0.330 nan 8.380 nan 0.000 0.423 131 D N 1.539 121.856 120.400 -0.138 0.000 2.117 131 D HA -0.147 4.488 4.640 -0.008 0.000 0.197 131 D C 2.047 178.300 176.300 -0.077 0.000 0.987 131 D CA 0.461 54.404 54.000 -0.095 0.000 0.829 131 D CB -0.430 40.322 40.800 -0.079 0.000 0.961 131 D HN 0.258 nan 8.370 nan 0.000 0.460 132 L N 0.575 121.752 121.223 -0.077 0.000 2.042 132 L HA -0.170 4.165 4.340 -0.008 0.000 0.210 132 L C 2.287 179.123 176.870 -0.057 0.000 1.076 132 L CA 1.585 56.389 54.840 -0.061 0.000 0.749 132 L CB -0.319 41.703 42.059 -0.061 0.000 0.893 132 L HN 0.036 nan 8.230 nan 0.000 0.432 133 V N -1.150 118.719 119.914 -0.075 0.000 2.453 133 V HA -0.175 3.940 4.120 -0.008 0.000 0.247 133 V C 2.407 178.468 176.094 -0.055 0.000 1.048 133 V CA 2.060 64.320 62.300 -0.066 0.000 1.049 133 V CB -0.107 31.661 31.823 -0.093 0.000 0.672 133 V HN 0.591 nan 8.190 nan 0.000 0.457 134 S N 0.323 115.983 115.700 -0.067 0.000 2.383 134 S HA -0.172 4.293 4.470 -0.008 0.000 0.229 134 S C 2.000 176.578 174.600 -0.036 0.000 1.030 134 S CA 2.062 60.229 58.200 -0.055 0.000 1.002 134 S CB -0.410 62.752 63.200 -0.063 0.000 0.829 134 S HN 0.667 nan 8.310 nan 0.000 0.467 135 R N 0.585 121.063 120.500 -0.036 0.000 2.189 135 R HA 0.128 4.463 4.340 -0.008 0.000 0.223 135 R C 2.308 178.597 176.300 -0.018 0.000 1.092 135 R CA 0.864 56.948 56.100 -0.027 0.000 0.989 135 R CB -0.032 30.250 30.300 -0.030 0.000 0.876 135 R HN 0.273 nan 8.270 nan 0.000 0.457 136 R N -0.510 119.981 120.500 -0.014 0.000 2.223 136 R HA 0.085 4.420 4.340 -0.008 0.000 0.198 136 R C 0.171 176.483 176.300 0.019 0.000 0.984 136 R CA 0.203 56.302 56.100 -0.001 0.000 1.018 136 R CB 0.333 30.638 30.300 0.007 0.000 0.945 136 R HN 0.070 nan 8.270 nan 0.000 0.479 137 Q N 1.647 121.458 119.800 0.019 0.000 2.340 137 Q HA 0.085 4.420 4.340 -0.008 0.000 0.249 137 Q C -0.294 175.726 176.000 0.034 0.000 0.957 137 Q CA 0.147 55.973 55.803 0.039 0.000 0.882 137 Q CB 0.930 29.675 28.738 0.013 0.000 1.235 137 Q HN -0.012 nan 8.270 nan 0.000 0.439 138 K N 1.808 122.241 120.400 0.055 0.000 2.436 138 K HA -0.062 4.253 4.320 -0.008 0.000 0.275 138 K C 0.051 176.672 176.600 0.035 0.000 0.999 138 K CA 0.034 56.352 56.287 0.050 0.000 0.980 138 K CB 0.510 33.056 32.500 0.077 0.000 0.919 138 K HN 0.549 nan 8.250 nan 0.000 0.484 139 Q N 1.908 121.725 119.800 0.028 0.000 2.431 139 Q HA -0.101 4.234 4.340 -0.008 0.000 0.349 139 Q C -0.801 175.215 176.000 0.027 0.000 1.119 139 Q CA 0.939 56.755 55.803 0.021 0.000 1.065 139 Q CB 0.401 29.151 28.738 0.020 0.000 1.149 139 Q HN 0.635 nan 8.270 nan 0.000 0.403 140 T N 0.375 114.941 114.554 0.021 0.000 2.907 140 T HA 0.515 4.860 4.350 -0.008 0.000 0.292 140 T C 0.022 174.737 174.700 0.025 0.000 1.043 140 T CA -0.547 61.569 62.100 0.026 0.000 1.003 140 T CB 1.615 70.498 68.868 0.024 0.000 1.084 140 T HN 0.674 nan 8.240 nan 0.000 0.483 141 S N 1.392 117.110 115.700 0.030 0.000 2.632 141 S HA 0.258 4.723 4.470 -0.008 0.000 0.254 141 S C 0.975 175.595 174.600 0.032 0.000 1.291 141 S CA -0.843 57.374 58.200 0.029 0.000 0.974 141 S CB -0.258 62.960 63.200 0.029 0.000 1.016 141 S HN 0.670 nan 8.310 nan 0.000 0.579 142 L N 0.386 121.629 121.223 0.032 0.000 2.592 142 L HA 0.284 4.619 4.340 -0.008 0.000 0.227 142 L C 1.208 178.109 176.870 0.052 0.000 1.127 142 L CA -0.077 54.785 54.840 0.036 0.000 0.884 142 L CB -0.877 41.199 42.059 0.028 0.000 1.065 142 L HN 0.760 nan 8.230 nan 0.000 0.457 143 A N 1.170 124.023 122.820 0.056 0.000 2.492 143 A HA 0.225 4.540 4.320 -0.008 0.000 0.254 143 A C 0.174 177.821 177.584 0.105 0.000 1.091 143 A CA 0.192 52.265 52.037 0.061 0.000 0.768 143 A CB 0.095 19.121 19.000 0.043 0.000 1.028 143 A HN 0.190 nan 8.150 nan 0.000 0.498 144 K N 2.030 122.494 120.400 0.107 0.000 2.123 144 K HA 0.381 4.696 4.320 -0.008 0.000 0.259 144 K C -0.376 176.229 176.600 0.008 0.000 0.960 144 K CA -0.564 55.834 56.287 0.185 0.000 0.872 144 K CB 1.631 34.249 32.500 0.198 0.000 1.079 144 K HN 0.696 nan 8.250 nan 0.000 0.440 145 K N 0.590 120.828 120.400 -0.271 0.000 2.087 145 K HA 0.137 4.452 4.320 -0.008 0.000 0.255 145 K C -0.396 176.042 176.600 -0.270 0.000 0.988 145 K CA -0.462 55.505 56.287 -0.534 0.000 0.915 145 K CB 1.121 32.930 32.500 -1.152 0.000 1.043 145 K HN 0.628 nan 8.250 nan 0.000 0.457 146 T N -0.239 114.243 114.554 -0.120 0.000 2.871 146 T HA 0.209 4.554 4.350 -0.008 0.000 0.296 146 T C 0.295 175.111 174.700 0.193 0.000 0.998 146 T CA -0.922 61.207 62.100 0.047 0.000 1.162 146 T CB 0.598 69.497 68.868 0.052 0.000 0.947 146 T HN 0.532 nan 8.240 nan 0.000 0.536 147 A N 5.321 128.290 122.820 0.249 0.000 2.462 147 A HA 0.568 4.883 4.320 -0.008 0.000 0.243 147 A C 0.320 178.084 177.584 0.300 0.000 1.076 147 A CA -0.844 51.356 52.037 0.272 0.000 0.773 147 A CB 0.107 19.203 19.000 0.160 0.000 1.010 147 A HN 1.029 nan 8.150 nan 0.000 0.493 148 W N -0.442 120.909 121.300 0.085 0.000 3.167 148 W HA 0.694 5.350 4.660 -0.007 0.000 0.324 148 W C -0.789 175.718 176.519 -0.021 0.000 1.230 148 W CA -0.848 56.528 57.345 0.050 0.000 1.184 148 W CB 1.208 30.704 29.460 0.062 0.000 1.414 148 W HN 0.960 nan 8.180 nan 0.000 0.551 149 A N 3.131 125.906 122.820 -0.075 0.000 2.325 149 A HA 0.763 5.078 4.320 -0.008 0.000 0.333 149 A C -0.932 176.389 177.584 -0.437 0.000 1.155 149 A CA -0.983 50.764 52.037 -0.484 0.000 0.814 149 A CB 1.156 19.684 19.000 -0.786 0.000 1.206 149 A HN 0.666 nan 8.150 nan 0.000 0.482 150 L N 2.174 123.192 121.223 -0.342 0.000 2.278 150 L HA 0.240 4.575 4.340 -0.008 0.000 0.287 150 L C -0.235 176.640 176.870 0.010 0.000 1.072 150 L CA 0.080 54.901 54.840 -0.032 0.000 0.819 150 L CB 0.339 42.468 42.059 0.117 0.000 1.176 150 L HN 0.926 nan 8.230 nan 0.000 0.435 151 Y N 0.462 120.789 120.300 0.044 0.000 2.449 151 Y HA 0.073 4.619 4.550 -0.007 0.000 0.254 151 Y C 0.650 176.348 175.900 -0.337 0.000 1.140 151 Y CA -0.659 57.302 58.100 -0.232 0.000 1.272 151 Y CB 0.557 38.496 38.460 -0.869 0.000 1.114 151 Y HN 0.573 nan 8.280 nan 0.000 0.525 152 D N -1.552 118.768 120.400 -0.135 0.000 2.581 152 D HA 0.195 4.829 4.640 -0.008 0.000 0.232 152 D C 0.973 177.079 176.300 -0.323 0.000 1.143 152 D CA -0.448 53.381 54.000 -0.285 0.000 0.881 152 D CB 1.637 42.352 40.800 -0.141 0.000 1.500 152 D HN 0.100 nan 8.370 nan 0.000 0.458 153 G N 0.796 109.345 108.800 -0.418 0.000 2.442 153 G HA2 -0.276 3.679 3.960 -0.008 0.000 0.219 153 G HA3 -0.276 3.679 3.960 -0.008 0.000 0.219 153 G C 1.244 176.177 174.900 0.055 0.000 1.141 153 G CA 0.637 45.646 45.100 -0.151 0.000 0.763 153 G HN 0.384 nan 8.290 nan 0.000 0.554 154 K N 0.994 121.398 120.400 0.007 0.000 2.228 154 K HA 0.093 4.408 4.320 -0.008 0.000 0.202 154 K C 2.690 179.321 176.600 0.052 0.000 1.051 154 K CA 0.736 57.041 56.287 0.029 0.000 0.960 154 K CB -0.472 32.032 32.500 0.007 0.000 0.743 154 K HN 0.246 nan 8.250 nan 0.000 0.458 155 S N 1.957 117.702 115.700 0.075 0.000 2.383 155 S HA -0.070 4.395 4.470 -0.008 0.000 0.227 155 S C 1.725 176.398 174.600 0.122 0.000 1.026 155 S CA 0.660 58.921 58.200 0.102 0.000 0.981 155 S CB -0.161 63.125 63.200 0.142 0.000 0.818 155 S HN 0.196 nan 8.310 nan 0.000 0.472 156 L N 2.153 123.492 121.223 0.192 0.000 2.027 156 L HA -0.031 4.304 4.340 -0.008 0.000 0.206 156 L C 2.139 179.073 176.870 0.107 0.000 1.074 156 L CA 1.966 56.913 54.840 0.178 0.000 0.745 156 L CB -1.266 40.979 42.059 0.309 0.000 0.898 156 L HN 0.164 nan 8.230 nan 0.000 0.433 157 E N 0.440 120.704 120.200 0.106 0.000 2.085 157 E HA -0.290 4.055 4.350 -0.008 0.000 0.194 157 E C 2.105 178.721 176.600 0.026 0.000 0.994 157 E CA 1.384 57.820 56.400 0.060 0.000 0.801 157 E CB -0.204 29.526 29.700 0.051 0.000 0.743 157 E HN 0.477 nan 8.360 nan 0.000 0.453 158 K N 0.640 121.051 120.400 0.018 0.000 2.032 158 K HA -0.119 4.196 4.320 -0.008 0.000 0.209 158 K C 2.240 178.813 176.600 -0.045 0.000 1.048 158 K CA 1.192 57.470 56.287 -0.015 0.000 0.927 158 K CB -0.178 32.315 32.500 -0.012 0.000 0.712 158 K HN 0.042 nan 8.250 nan 0.000 0.441 159 I N 0.060 120.597 120.570 -0.054 0.000 2.142 159 I HA -0.269 3.896 4.170 -0.008 0.000 0.240 159 I C 2.185 178.289 176.117 -0.022 0.000 1.078 159 I CA 1.016 62.237 61.300 -0.131 0.000 1.343 159 I CB -0.264 37.617 38.000 -0.197 0.000 1.046 159 I HN 0.027 nan 8.210 nan 0.000 0.405 160 V N 1.029 120.967 119.914 0.041 0.000 2.295 160 V HA -0.297 3.818 4.120 -0.008 0.000 0.246 160 V C 2.095 178.219 176.094 0.050 0.000 1.049 160 V CA 2.117 64.470 62.300 0.087 0.000 1.024 160 V CB -0.647 31.223 31.823 0.078 0.000 0.648 160 V HN 0.396 nan 8.190 nan 0.000 0.447 161 D N -0.593 119.812 120.400 0.009 0.000 2.097 161 D HA -0.159 4.476 4.640 -0.008 0.000 0.195 161 D C 2.350 178.604 176.300 -0.077 0.000 0.989 161 D CA 1.170 55.155 54.000 -0.026 0.000 0.827 161 D CB -0.292 40.488 40.800 -0.034 0.000 0.966 161 D HN 0.475 nan 8.370 nan 0.000 0.456 162 Q N 0.213 119.950 119.800 -0.105 0.000 2.119 162 Q HA -0.063 4.272 4.340 -0.008 0.000 0.201 162 Q C 2.395 178.311 176.000 -0.141 0.000 0.972 162 Q CA 0.684 56.344 55.803 -0.238 0.000 0.847 162 Q CB 0.045 28.666 28.738 -0.194 0.000 0.903 162 Q HN 0.190 nan 8.270 nan 0.000 0.433 163 V N 1.154 121.115 119.914 0.079 0.000 2.343 163 V HA -0.271 3.844 4.120 -0.008 0.000 0.247 163 V C 2.350 178.543 176.094 0.165 0.000 1.051 163 V CA 1.801 64.248 62.300 0.246 0.000 1.036 163 V CB -0.967 31.073 31.823 0.361 0.000 0.654 163 V HN 0.351 nan 8.190 nan 0.000 0.451 164 A N 0.107 122.973 122.820 0.077 0.000 1.877 164 A HA -0.204 4.111 4.320 -0.008 0.000 0.216 164 A C 2.314 179.903 177.584 0.008 0.000 1.186 164 A CA 1.601 53.665 52.037 0.045 0.000 0.620 164 A CB -0.447 18.567 19.000 0.023 0.000 0.822 164 A HN 0.408 nan 8.150 nan 0.000 0.443 165 R N -0.818 119.637 120.500 -0.075 0.000 2.096 165 R HA -0.024 4.311 4.340 -0.008 0.000 0.235 165 R C 1.824 178.072 176.300 -0.087 0.000 1.127 165 R CA 1.273 57.291 56.100 -0.136 0.000 0.968 165 R CB -1.362 28.780 30.300 -0.263 0.000 0.861 165 R HN 0.690 nan 8.270 nan 0.000 0.440 166 F N 0.076 120.023 119.950 -0.005 0.000 2.186 166 F HA -0.149 4.372 4.527 -0.009 0.000 0.299 166 F C 2.325 178.085 175.800 -0.067 0.000 1.090 166 F CA 0.562 58.547 58.000 -0.026 0.000 1.307 166 F CB -0.118 38.874 39.000 -0.013 0.000 1.019 166 F HN -0.230 nan 8.300 nan 0.000 0.489 167 V N -0.481 119.510 119.914 0.128 0.000 2.667 167 V HA -0.223 3.892 4.120 -0.008 0.000 0.252 167 V C 1.638 177.742 176.094 0.016 0.000 1.065 167 V CA 1.477 63.786 62.300 0.016 0.000 1.083 167 V CB -0.545 31.318 31.823 0.065 0.000 0.692 167 V HN 0.227 nan 8.190 nan 0.000 0.468 168 D N 0.357 120.781 120.400 0.040 0.000 2.092 168 D HA -0.186 4.449 4.640 -0.008 0.000 0.193 168 D C 2.206 178.536 176.300 0.050 0.000 0.994 168 D CA 1.434 55.459 54.000 0.041 0.000 0.828 168 D CB -0.152 40.662 40.800 0.023 0.000 0.963 168 D HN 0.502 nan 8.370 nan 0.000 0.450 169 E N -0.306 119.928 120.200 0.056 0.000 2.085 169 E HA -0.159 4.186 4.350 -0.008 0.000 0.194 169 E C 2.055 178.694 176.600 0.065 0.000 0.994 169 E CA 0.391 56.834 56.400 0.071 0.000 0.801 169 E CB -0.005 29.765 29.700 0.118 0.000 0.743 169 E HN 0.084 nan 8.360 nan 0.000 0.453 170 L N 1.335 122.538 121.223 -0.032 0.000 2.017 170 L HA -0.186 4.149 4.340 -0.008 0.000 0.208 170 L C 1.990 178.964 176.870 0.173 0.000 1.073 170 L CA 1.736 56.468 54.840 -0.180 0.000 0.745 170 L CB -0.666 40.836 42.059 -0.928 0.000 0.894 170 L HN 0.109 nan 8.230 nan 0.000 0.432 171 E N -1.212 119.083 120.200 0.158 0.000 2.204 171 E HA -0.197 4.148 4.350 -0.008 0.000 0.194 171 E C 2.089 178.848 176.600 0.265 0.000 0.989 171 E CA 0.431 57.023 56.400 0.321 0.000 0.824 171 E CB 0.024 29.848 29.700 0.208 0.000 0.756 171 E HN 0.214 nan 8.360 nan 0.000 0.477 172 K N 0.640 121.147 120.400 0.178 0.000 2.148 172 K HA -0.036 4.279 4.320 -0.008 0.000 0.204 172 K C 1.746 178.412 176.600 0.110 0.000 1.050 172 K CA 0.980 57.340 56.287 0.121 0.000 0.942 172 K CB 0.030 32.576 32.500 0.077 0.000 0.724 172 K HN 0.073 nan 8.250 nan 0.000 0.446 173 A N -0.104 122.808 122.820 0.154 0.000 2.208 173 A HA 0.141 4.456 4.320 -0.008 0.000 0.209 173 A C 0.059 177.415 177.584 -0.380 0.000 1.161 173 A CA 0.218 52.211 52.037 -0.072 0.000 0.782 173 A CB -0.009 18.953 19.000 -0.063 0.000 0.816 173 A HN 0.124 nan 8.150 nan 0.000 0.477 174 F N -1.037 119.029 119.950 0.193 0.000 2.588 174 F HA 0.424 4.946 4.527 -0.008 0.000 0.310 174 F C -2.236 173.629 175.800 0.108 0.000 1.082 174 F CA -2.355 55.747 58.000 0.170 0.000 0.929 174 F CB 1.864 41.007 39.000 0.238 0.000 1.254 174 F HN -0.166 nan 8.300 nan 0.000 0.455 175 P HA 0.148 nan 4.420 nan 0.000 0.225 175 P C 0.149 177.512 177.300 0.106 0.000 1.768 175 P CA 0.494 63.671 63.100 0.127 0.000 0.943 175 P CB -0.606 31.148 31.700 0.090 0.000 1.936 176 I N -3.705 116.934 120.570 0.116 0.000 3.856 176 I HA 0.305 4.470 4.170 -0.008 0.000 0.330 176 I C 1.353 177.480 176.117 0.017 0.000 1.546 176 I CA -0.525 60.807 61.300 0.053 0.000 1.132 176 I CB 0.126 38.136 38.000 0.016 0.000 1.157 176 I HN -0.120 nan 8.210 nan 0.000 0.440 177 E N 2.384 122.599 120.200 0.025 0.000 2.023 177 E HA -0.224 4.121 4.350 -0.008 0.000 0.196 177 E C 2.259 178.828 176.600 -0.051 0.000 1.003 177 E CA 2.002 58.386 56.400 -0.026 0.000 0.809 177 E CB 0.107 29.824 29.700 0.028 0.000 0.755 177 E HN 0.701 nan 8.360 nan 0.000 0.449 178 A N 0.577 123.423 122.820 0.044 0.000 1.933 178 A HA -0.138 4.176 4.320 -0.008 0.000 0.218 178 A C 2.431 180.050 177.584 0.058 0.000 1.175 178 A CA 1.361 53.455 52.037 0.095 0.000 0.628 178 A CB -0.648 18.398 19.000 0.077 0.000 0.814 178 A HN 0.207 nan 8.150 nan 0.000 0.444 179 V N -0.821 119.100 119.914 0.012 0.000 2.287 179 V HA -0.342 3.773 4.120 -0.008 0.000 0.248 179 V C 2.644 178.724 176.094 -0.024 0.000 1.053 179 V CA 2.159 64.453 62.300 -0.010 0.000 1.027 179 V CB -1.073 30.730 31.823 -0.034 0.000 0.646 179 V HN 0.718 nan 8.190 nan 0.000 0.447 180 C N -0.929 118.333 119.300 -0.063 0.000 2.440 180 C HA -0.125 4.330 4.460 -0.008 0.000 0.278 180 C C 2.628 177.585 174.990 -0.055 0.000 1.295 180 C CA 0.506 59.475 59.018 -0.082 0.000 1.738 180 C CB -1.364 26.306 27.740 -0.115 0.000 1.987 180 C HN 0.622 nan 8.230 nan 0.000 0.492 181 H N 1.225 120.307 119.070 0.020 0.000 2.293 181 H HA -0.096 4.455 4.556 -0.009 0.000 0.300 181 H C 2.269 177.600 175.328 0.005 0.000 1.082 181 H CA 1.365 57.422 56.048 0.014 0.000 1.308 181 H CB -0.456 29.315 29.762 0.015 0.000 1.375 181 H HN 0.530 nan 8.280 nan 0.000 0.495 182 K N -0.052 120.422 120.400 0.124 0.000 2.063 182 K HA -0.135 4.180 4.320 -0.008 0.000 0.208 182 K C 2.163 178.784 176.600 0.034 0.000 1.048 182 K CA 0.796 57.119 56.287 0.059 0.000 0.928 182 K CB -0.077 32.444 32.500 0.036 0.000 0.713 182 K HN 0.005 nan 8.250 nan 0.000 0.442 183 L N 0.687 121.923 121.223 0.022 0.000 2.046 183 L HA -0.134 4.201 4.340 -0.008 0.000 0.208 183 L C 2.336 179.214 176.870 0.013 0.000 1.077 183 L CA 1.732 56.575 54.840 0.005 0.000 0.747 183 L CB -1.181 40.870 42.059 -0.013 0.000 0.896 183 L HN 0.141 nan 8.230 nan 0.000 0.432 184 A N -1.293 121.546 122.820 0.033 0.000 2.015 184 A HA -0.174 4.141 4.320 -0.008 0.000 0.219 184 A C 2.202 179.805 177.584 0.031 0.000 1.163 184 A CA 1.295 53.355 52.037 0.037 0.000 0.646 184 A CB -0.345 18.696 19.000 0.069 0.000 0.806 184 A HN 0.505 nan 8.150 nan 0.000 0.448 185 E N -0.277 119.945 120.200 0.036 0.000 2.046 185 E HA -0.100 4.245 4.350 -0.008 0.000 0.190 185 E C 1.799 178.404 176.600 0.008 0.000 0.982 185 E CA 1.099 57.511 56.400 0.021 0.000 0.800 185 E CB -0.242 29.471 29.700 0.022 0.000 0.756 185 E HN 0.690 nan 8.360 nan 0.000 0.449 186 I N 1.425 121.999 120.570 0.006 0.000 2.286 186 I HA -0.266 3.899 4.170 -0.008 0.000 0.248 186 I C 2.095 178.207 176.117 -0.008 0.000 1.115 186 I CA 1.222 62.520 61.300 -0.003 0.000 1.392 186 I CB -0.248 37.749 38.000 -0.006 0.000 1.065 186 I HN 0.101 nan 8.210 nan 0.000 0.418 187 E N 0.596 120.792 120.200 -0.007 0.000 2.110 187 E HA -0.194 4.151 4.350 -0.008 0.000 0.193 187 E C 1.986 178.578 176.600 -0.014 0.000 0.988 187 E CA 1.171 57.563 56.400 -0.014 0.000 0.804 187 E CB 0.000 29.693 29.700 -0.013 0.000 0.745 187 E HN 0.475 nan 8.360 nan 0.000 0.458 188 I N 1.312 121.877 120.570 -0.008 0.000 3.793 188 I HA -0.093 4.072 4.170 -0.008 0.000 0.315 188 I C 1.866 177.977 176.117 -0.009 0.000 1.275 188 I CA 0.181 61.476 61.300 -0.009 0.000 1.214 188 I CB 0.130 38.128 38.000 -0.004 0.000 1.018 188 I HN 0.077 nan 8.210 nan 0.000 0.439 189 E N 0.058 120.253 120.200 -0.009 0.000 2.274 189 E HA -0.247 4.098 4.350 -0.008 0.000 0.194 189 E C 1.722 178.315 176.600 -0.011 0.000 0.996 189 E CA 0.870 57.264 56.400 -0.009 0.000 0.840 189 E CB -0.147 29.548 29.700 -0.008 0.000 0.772 189 E HN 0.480 nan 8.360 nan 0.000 0.491 190 E N 0.773 120.965 120.200 -0.014 0.000 2.385 190 E HA 0.026 4.371 4.350 -0.008 0.000 0.194 190 E C -0.051 176.540 176.600 -0.015 0.000 1.013 190 E CA -0.027 56.364 56.400 -0.015 0.000 0.866 190 E CB 0.874 30.564 29.700 -0.017 0.000 0.832 190 E HN 0.128 nan 8.360 nan 0.000 0.500 191 V N 1.756 121.661 119.914 -0.015 0.000 2.353 191 V HA 0.092 4.207 4.120 -0.008 0.000 0.264 191 V C 0.251 176.338 176.094 -0.012 0.000 1.049 191 V CA -0.060 62.231 62.300 -0.015 0.000 0.896 191 V CB 1.126 32.938 31.823 -0.017 0.000 1.025 191 V HN 0.151 nan 8.190 nan 0.000 0.475 192 E N 3.342 123.535 120.200 -0.011 0.000 2.307 192 E HA 0.081 4.426 4.350 -0.008 0.000 0.195 192 E C 0.319 176.913 176.600 -0.010 0.000 0.975 192 E CA 0.239 56.633 56.400 -0.010 0.000 0.878 192 E CB 0.118 29.812 29.700 -0.009 0.000 0.845 192 E HN 0.965 nan 8.360 nan 0.000 0.488 193 D N 1.259 121.653 120.400 -0.010 0.000 2.264 193 D HA -0.000 4.635 4.640 -0.008 0.000 0.250 193 D C 0.902 177.196 176.300 -0.010 0.000 1.113 193 D CA -0.239 53.755 54.000 -0.010 0.000 0.871 193 D CB 2.074 42.868 40.800 -0.010 0.000 1.167 193 D HN -0.232 nan 8.370 nan 0.000 0.447 194 E N 2.217 122.412 120.200 -0.009 0.000 2.097 194 E HA -0.281 4.064 4.350 -0.008 0.000 0.196 194 E C 1.774 178.368 176.600 -0.011 0.000 1.000 194 E CA 1.462 57.856 56.400 -0.009 0.000 0.804 194 E CB -0.169 29.526 29.700 -0.008 0.000 0.740 194 E HN 0.669 nan 8.360 nan 0.000 0.454 195 A N 0.729 123.542 122.820 -0.011 0.000 1.852 195 A HA -0.253 4.062 4.320 -0.008 0.000 0.217 195 A C 2.540 180.115 177.584 -0.015 0.000 1.215 195 A CA 2.649 54.678 52.037 -0.012 0.000 0.641 195 A CB -1.054 17.939 19.000 -0.012 0.000 0.838 195 A HN 0.338 nan 8.150 nan 0.000 0.450 196 S N -0.339 115.352 115.700 -0.015 0.000 2.399 196 S HA -0.092 4.373 4.470 -0.008 0.000 0.231 196 S C 1.797 176.386 174.600 -0.018 0.000 1.022 196 S CA 1.516 59.705 58.200 -0.018 0.000 0.983 196 S CB -0.476 62.714 63.200 -0.018 0.000 0.803 196 S HN 0.453 nan 8.310 nan 0.000 0.480 197 L N 0.914 122.128 121.223 -0.015 0.000 2.109 197 L HA -0.085 4.250 4.340 -0.008 0.000 0.207 197 L C 2.626 179.488 176.870 -0.013 0.000 1.086 197 L CA 1.108 55.940 54.840 -0.013 0.000 0.760 197 L CB -1.083 40.970 42.059 -0.011 0.000 0.910 197 L HN 0.277 nan 8.230 nan 0.000 0.437 198 T N 0.160 114.706 114.554 -0.013 0.000 2.746 198 T HA -0.151 4.194 4.350 -0.008 0.000 0.267 198 T C 1.926 176.617 174.700 -0.015 0.000 1.039 198 T CA 1.301 63.394 62.100 -0.012 0.000 1.142 198 T CB -0.214 68.647 68.868 -0.012 0.000 0.866 198 T HN 0.189 nan 8.240 nan 0.000 0.444 199 I N 0.658 121.216 120.570 -0.019 0.000 2.179 199 I HA -0.152 4.013 4.170 -0.008 0.000 0.242 199 I C 2.287 178.389 176.117 -0.025 0.000 1.088 199 I CA 1.273 62.558 61.300 -0.025 0.000 1.357 199 I CB -0.374 37.607 38.000 -0.031 0.000 1.051 199 I HN 0.211 nan 8.210 nan 0.000 0.409 200 L N 0.346 121.556 121.223 -0.022 0.000 2.027 200 L HA -0.227 4.108 4.340 -0.008 0.000 0.206 200 L C 2.652 179.514 176.870 -0.013 0.000 1.074 200 L CA 1.332 56.160 54.840 -0.020 0.000 0.745 200 L CB -0.694 41.354 42.059 -0.018 0.000 0.898 200 L HN 0.204 nan 8.230 nan 0.000 0.433 201 K N 0.261 120.655 120.400 -0.010 0.000 2.034 201 K HA -0.266 4.049 4.320 -0.008 0.000 0.214 201 K C 1.718 178.315 176.600 -0.005 0.000 1.051 201 K CA 2.306 58.590 56.287 -0.005 0.000 0.931 201 K CB -0.096 32.401 32.500 -0.006 0.000 0.715 201 K HN 0.281 nan 8.250 nan 0.000 0.446 202 D N -0.258 120.136 120.400 -0.010 0.000 2.084 202 D HA -0.106 4.529 4.640 -0.008 0.000 0.196 202 D C 1.800 178.093 176.300 -0.011 0.000 0.985 202 D CA 1.472 55.466 54.000 -0.010 0.000 0.826 202 D CB -0.329 40.463 40.800 -0.013 0.000 0.978 202 D HN 0.358 nan 8.370 nan 0.000 0.456 203 A N 0.911 123.721 122.820 -0.018 0.000 1.969 203 A HA 0.015 4.330 4.320 -0.008 0.000 0.218 203 A C 2.204 179.781 177.584 -0.013 0.000 1.169 203 A CA 1.838 53.863 52.037 -0.021 0.000 0.635 203 A CB -0.540 18.439 19.000 -0.035 0.000 0.810 203 A HN 0.222 nan 8.150 nan 0.000 0.445 204 A N -0.035 122.779 122.820 -0.009 0.000 2.172 204 A HA 0.349 4.664 4.320 -0.008 0.000 0.216 204 A C 1.545 179.133 177.584 0.006 0.000 1.154 204 A CA 0.713 52.750 52.037 -0.001 0.000 0.701 204 A CB -1.198 17.804 19.000 0.003 0.000 0.789 204 A HN 0.841 nan 8.150 nan 0.000 0.465 205 G N -1.444 107.358 108.800 0.004 0.000 2.225 205 G HA2 0.422 4.377 3.960 -0.008 0.000 0.245 205 G HA3 0.422 4.377 3.960 -0.008 0.000 0.245 205 G C 1.263 176.169 174.900 0.009 0.000 1.249 205 G CA 0.119 45.223 45.100 0.007 0.000 0.919 205 G HN 1.523 nan 8.290 nan 0.000 0.486 206 G N 1.710 110.517 108.800 0.011 0.000 2.205 206 G HA2 -0.353 3.602 3.960 -0.008 0.000 0.261 206 G HA3 -0.353 3.602 3.960 -0.008 0.000 0.261 206 G C 1.131 176.039 174.900 0.013 0.000 0.980 206 G CA 1.128 46.234 45.100 0.011 0.000 0.632 206 G HN 1.646 nan 8.290 nan 0.000 0.533 207 I N -4.787 115.794 120.570 0.017 0.000 4.530 207 I HA 0.483 4.648 4.170 -0.008 0.000 0.318 207 I C 0.032 176.166 176.117 0.027 0.000 1.257 207 I CA 0.704 62.018 61.300 0.023 0.000 1.301 207 I CB 1.059 39.074 38.000 0.025 0.000 1.297 207 I HN -0.026 nan 8.210 nan 0.000 0.451 208 D N 1.814 122.229 120.400 0.025 0.000 2.527 208 D HA 0.454 5.089 4.640 -0.008 0.000 0.242 208 D C 0.884 177.207 176.300 0.038 0.000 1.285 208 D CA 0.186 54.204 54.000 0.030 0.000 0.886 208 D CB 1.752 42.563 40.800 0.020 0.000 1.402 208 D HN 0.244 nan 8.370 nan 0.000 0.528 209 A N 2.239 125.088 122.820 0.049 0.000 1.940 209 A HA -0.019 4.296 4.320 -0.008 0.000 0.219 209 A C 2.194 179.839 177.584 0.101 0.000 1.176 209 A CA 2.019 54.096 52.037 0.066 0.000 0.631 209 A CB -0.339 18.706 19.000 0.075 0.000 0.814 209 A HN 0.559 nan 8.150 nan 0.000 0.446 210 A N -0.593 122.298 122.820 0.119 0.000 1.883 210 A HA -0.195 4.119 4.320 -0.008 0.000 0.217 210 A C 2.306 179.962 177.584 0.120 0.000 1.186 210 A CA 2.059 54.204 52.037 0.181 0.000 0.624 210 A CB -0.542 18.516 19.000 0.097 0.000 0.822 210 A HN 0.638 nan 8.150 nan 0.000 0.444 211 M N -0.985 118.655 119.600 0.066 0.000 2.132 211 M HA -0.110 4.365 4.480 -0.008 0.000 0.263 211 M C 2.344 178.662 176.300 0.029 0.000 1.065 211 M CA 1.947 57.269 55.300 0.037 0.000 1.122 211 M CB -0.127 32.483 32.600 0.017 0.000 1.365 211 M HN 0.431 nan 8.290 nan 0.000 0.411 212 S N 0.508 116.226 115.700 0.031 0.000 2.359 212 S HA -0.189 4.276 4.470 -0.008 0.000 0.224 212 S C 1.327 175.938 174.600 0.018 0.000 1.035 212 S CA 1.997 60.210 58.200 0.021 0.000 1.018 212 S CB -0.456 62.757 63.200 0.022 0.000 0.876 212 S HN 0.561 nan 8.310 nan 0.000 0.448 213 D N 1.182 121.600 120.400 0.029 0.000 2.144 213 D HA 0.060 4.695 4.640 -0.008 0.000 0.200 213 D C 2.177 178.475 176.300 -0.003 0.000 0.978 213 D CA 1.160 55.165 54.000 0.007 0.000 0.833 213 D CB -0.646 40.152 40.800 -0.003 0.000 0.961 213 D HN 0.461 nan 8.370 nan 0.000 0.470 214 A N 1.215 124.044 122.820 0.016 0.000 1.877 214 A HA -0.055 4.260 4.320 -0.008 0.000 0.216 214 A C 2.335 179.920 177.584 0.001 0.000 1.186 214 A CA 2.277 54.320 52.037 0.010 0.000 0.620 214 A CB -0.842 18.174 19.000 0.028 0.000 0.822 214 A HN 0.228 nan 8.150 nan 0.000 0.443 215 A N -0.080 122.741 122.820 0.002 0.000 1.883 215 A HA 0.091 4.406 4.320 -0.008 0.000 0.217 215 A C 2.539 180.119 177.584 -0.006 0.000 1.186 215 A CA 2.423 54.458 52.037 -0.003 0.000 0.624 215 A CB -1.142 17.855 19.000 -0.004 0.000 0.822 215 A HN 1.129 nan 8.150 nan 0.000 0.444 216 A N -0.973 121.844 122.820 -0.006 0.000 1.883 216 A HA -0.242 4.073 4.320 -0.008 0.000 0.217 216 A C 2.123 179.700 177.584 -0.012 0.000 1.186 216 A CA 1.836 53.868 52.037 -0.008 0.000 0.624 216 A CB -0.632 18.363 19.000 -0.008 0.000 0.822 216 A HN 0.639 nan 8.150 nan 0.000 0.444 217 Q N -0.957 118.833 119.800 -0.016 0.000 2.170 217 Q HA -0.173 4.162 4.340 -0.008 0.000 0.203 217 Q C 2.156 178.148 176.000 -0.014 0.000 0.976 217 Q CA 1.857 57.649 55.803 -0.019 0.000 0.858 217 Q CB -0.104 28.618 28.738 -0.026 0.000 0.907 217 Q HN 0.720 nan 8.270 nan 0.000 0.433 218 K N 0.640 121.033 120.400 -0.011 0.000 2.076 218 K HA -0.056 4.259 4.320 -0.008 0.000 0.204 218 K C 1.941 178.536 176.600 -0.009 0.000 1.051 218 K CA 0.805 57.086 56.287 -0.010 0.000 0.949 218 K CB 0.066 32.561 32.500 -0.009 0.000 0.726 218 K HN 0.289 nan 8.250 nan 0.000 0.443 219 I N -1.646 118.919 120.570 -0.009 0.000 2.676 219 I HA -0.118 4.047 4.170 -0.008 0.000 0.259 219 I C 0.909 177.021 176.117 -0.008 0.000 1.194 219 I CA 1.115 62.410 61.300 -0.009 0.000 1.473 219 I CB -0.242 37.753 38.000 -0.008 0.000 1.096 219 I HN 0.008 nan 8.210 nan 0.000 0.443 220 D N 2.238 122.633 120.400 -0.009 0.000 2.213 220 D HA 0.141 4.776 4.640 -0.008 0.000 0.205 220 D C 1.581 177.876 176.300 -0.009 0.000 0.961 220 D CA 0.791 54.785 54.000 -0.009 0.000 0.853 220 D CB 0.154 40.948 40.800 -0.010 0.000 0.967 220 D HN 0.437 nan 8.370 nan 0.000 0.496 221 A N 0.000 122.814 122.820 -0.010 0.000 2.254 221 A HA 0.000 4.315 4.320 -0.008 0.000 0.244 221 A CA 0.000 52.032 52.037 -0.009 0.000 0.836 221 A CB 0.000 18.994 19.000 -0.010 0.000 0.831 221 A HN 0.000 nan 8.150 nan 0.000 0.486