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 1a0p_1_A DATA FIRST_RESID 3 DATA SEQUENCE QDLARIEQFL DALWLEKNLA ENTLNAYRRD LSMMVEWLHH RGLTLATAQS DATA SEQUENCE DDLQALLAER LXXXXXXXSS ARLLSAVRRL FQYLYREKFR EDDPSAHLXX DATA SEQUENCE XXXXXXXXKD LSEAQVERLL QAPLIDQPLE LRDKAMLEVL YATGLRVSEL DATA SEQUENCE VGLTMSDISL RQGVVRVIGK GNKERLVPLG EEAVYWLETY LEHGRPWLLN DATA SEQUENCE GVSIDVLFPS QRAQQMTRQT FWHRIKHYAV LAGIDSEKLS PHVLRHAFAT DATA SEQUENCE HLLNHGADLR VVQMLLXXSD LSTTQIYTHV ATERLRQLHQ 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 176.020 176.000 0.033 0.000 1.003 3 Q CA 0.000 55.833 55.803 0.049 0.000 1.022 3 Q CB 0.000 28.791 28.738 0.088 0.000 1.108 4 D N 1.321 121.766 120.400 0.075 0.000 2.178 4 D HA -0.052 4.587 4.640 -0.002 0.000 0.202 4 D C 1.714 178.021 176.300 0.012 0.000 0.974 4 D CA 1.013 55.047 54.000 0.056 0.000 0.841 4 D CB 0.247 41.172 40.800 0.208 0.000 0.953 4 D HN 0.235 nan 8.370 nan 0.000 0.478 5 L N 0.420 121.654 121.223 0.019 0.000 2.156 5 L HA -0.030 4.308 4.340 -0.002 0.000 0.208 5 L C 2.459 179.324 176.870 -0.008 0.000 1.095 5 L CA 0.691 55.532 54.840 0.002 0.000 0.770 5 L CB -0.271 41.786 42.059 -0.003 0.000 0.914 5 L HN -0.041 nan 8.230 nan 0.000 0.439 6 A N 0.460 123.275 122.820 -0.007 0.000 1.902 6 A HA -0.197 4.122 4.320 -0.002 0.000 0.217 6 A C 2.332 179.908 177.584 -0.013 0.000 1.181 6 A CA 1.319 53.352 52.037 -0.006 0.000 0.623 6 A CB -0.436 18.567 19.000 0.005 0.000 0.818 6 A HN 0.346 nan 8.150 nan 0.000 0.443 7 R N -0.668 119.804 120.500 -0.046 0.000 2.152 7 R HA -0.075 4.264 4.340 -0.002 0.000 0.232 7 R C 1.689 177.957 176.300 -0.053 0.000 1.117 7 R CA 1.494 57.544 56.100 -0.084 0.000 0.981 7 R CB -0.514 29.630 30.300 -0.261 0.000 0.870 7 R HN 0.582 nan 8.270 nan 0.000 0.451 8 I N 0.269 120.814 120.570 -0.041 0.000 2.584 8 I HA -0.119 4.050 4.170 -0.002 0.000 0.255 8 I C 2.134 178.269 176.117 0.029 0.000 1.145 8 I CA 0.939 62.245 61.300 0.010 0.000 1.462 8 I CB -0.040 37.966 38.000 0.011 0.000 1.102 8 I HN -0.035 nan 8.210 nan 0.000 0.433 9 E N 0.817 121.014 120.200 -0.004 0.000 2.072 9 E HA -0.203 4.146 4.350 -0.002 0.000 0.191 9 E C 2.198 178.774 176.600 -0.040 0.000 0.985 9 E CA 1.176 57.559 56.400 -0.028 0.000 0.801 9 E CB -0.059 29.621 29.700 -0.033 0.000 0.750 9 E HN 0.451 nan 8.360 nan 0.000 0.452 10 Q N -0.808 118.989 119.800 -0.005 0.000 2.135 10 Q HA -0.187 4.151 4.340 -0.002 0.000 0.204 10 Q C 2.054 178.010 176.000 -0.073 0.000 0.981 10 Q CA 1.488 57.309 55.803 0.031 0.000 0.856 10 Q CB -0.327 28.491 28.738 0.132 0.000 0.902 10 Q HN 0.364 nan 8.270 nan 0.000 0.425 11 F N 1.051 120.748 119.950 -0.422 0.000 2.146 11 F HA -0.187 4.339 4.527 -0.002 0.000 0.298 11 F C 1.641 177.200 175.800 -0.401 0.000 1.096 11 F CA 0.902 58.368 58.000 -0.891 0.000 1.275 11 F CB -0.077 38.318 39.000 -1.008 0.000 1.008 11 F HN -0.028 nan 8.300 nan 0.000 0.480 12 L N 0.743 121.692 121.223 -0.458 0.000 2.093 12 L HA -0.166 4.173 4.340 -0.002 0.000 0.208 12 L C 2.162 178.891 176.870 -0.234 0.000 1.085 12 L CA 1.501 56.082 54.840 -0.431 0.000 0.755 12 L CB -1.632 40.324 42.059 -0.172 0.000 0.904 12 L HN 0.161 nan 8.230 nan 0.000 0.435 13 D N -0.047 120.261 120.400 -0.154 0.000 2.106 13 D HA -0.185 4.453 4.640 -0.002 0.000 0.191 13 D C 2.180 178.511 176.300 0.052 0.000 0.997 13 D CA 1.745 55.721 54.000 -0.040 0.000 0.834 13 D CB 0.067 40.847 40.800 -0.032 0.000 0.956 13 D HN 0.289 nan 8.370 nan 0.000 0.448 14 A N 0.602 123.404 122.820 -0.031 0.000 1.930 14 A HA -0.098 4.221 4.320 -0.002 0.000 0.217 14 A C 2.446 180.001 177.584 -0.049 0.000 1.175 14 A CA 0.730 52.786 52.037 0.032 0.000 0.627 14 A CB -0.696 18.405 19.000 0.168 0.000 0.815 14 A HN 0.197 nan 8.150 nan 0.000 0.443 15 L N -2.348 118.718 121.223 -0.262 0.000 1.970 15 L HA -0.232 4.106 4.340 -0.002 0.000 0.212 15 L C 2.544 179.380 176.870 -0.057 0.000 1.071 15 L CA 2.131 56.823 54.840 -0.246 0.000 0.751 15 L CB -0.548 41.216 42.059 -0.493 0.000 0.889 15 L HN 0.786 nan 8.230 nan 0.000 0.432 16 W N 0.638 121.818 121.300 -0.199 0.000 2.325 16 W HA -0.257 4.401 4.660 -0.002 0.000 0.299 16 W C 2.321 178.788 176.519 -0.087 0.000 1.215 16 W CA 1.436 58.703 57.345 -0.130 0.000 1.244 16 W CB -0.200 29.190 29.460 -0.117 0.000 1.140 16 W HN 0.044 nan 8.180 nan 0.000 0.523 17 L N 0.343 121.669 121.223 0.172 0.000 2.081 17 L HA -0.257 4.082 4.340 -0.002 0.000 0.212 17 L C 1.697 178.475 176.870 -0.154 0.000 1.080 17 L CA 1.673 56.511 54.840 -0.003 0.000 0.754 17 L CB -0.795 41.321 42.059 0.095 0.000 0.893 17 L HN -0.032 nan 8.230 nan 0.000 0.433 18 E N 0.057 120.184 120.200 -0.122 0.000 2.321 18 E HA -0.049 4.300 4.350 -0.002 0.000 0.189 18 E C 0.111 176.614 176.600 -0.162 0.000 1.125 18 E CA -0.130 56.198 56.400 -0.120 0.000 1.005 18 E CB 0.029 29.689 29.700 -0.066 0.000 1.140 18 E HN 0.101 nan 8.360 nan 0.000 0.457 19 K N 0.980 121.222 120.400 -0.263 0.000 3.071 19 K HA -0.208 4.111 4.320 -0.002 0.000 0.262 19 K C -0.610 175.864 176.600 -0.210 0.000 0.977 19 K CA 0.287 56.399 56.287 -0.292 0.000 0.721 19 K CB -1.039 31.327 32.500 -0.224 0.000 1.293 19 K HN 0.198 nan 8.250 nan 0.000 0.475 20 N N -0.189 118.391 118.700 -0.201 0.000 2.453 20 N HA 0.589 5.328 4.740 -0.002 0.000 0.290 20 N C 0.579 176.013 175.510 -0.127 0.000 1.250 20 N CA -0.294 52.678 53.050 -0.129 0.000 0.815 20 N CB 0.743 39.174 38.487 -0.093 0.000 1.381 20 N HN 0.034 nan 8.380 nan 0.000 0.510 21 L N -0.548 120.616 121.223 -0.098 0.000 7.140 21 L HA -0.153 4.186 4.340 -0.002 0.000 0.053 21 L C -0.274 176.535 176.870 -0.103 0.000 1.700 21 L CA 2.024 56.798 54.840 -0.110 0.000 1.567 21 L CB -1.739 40.232 42.059 -0.147 0.000 2.821 21 L HN 0.829 nan 8.230 nan 0.000 1.118 22 A N -1.951 120.807 122.820 -0.104 0.000 2.590 22 A HA 0.561 4.880 4.320 -0.002 0.000 0.294 22 A C 0.258 177.814 177.584 -0.047 0.000 1.046 22 A CA -0.111 51.888 52.037 -0.064 0.000 0.684 22 A CB 0.855 19.815 19.000 -0.067 0.000 1.279 22 A HN 0.497 nan 8.150 nan 0.000 0.415 23 E N 0.685 120.887 120.200 0.004 0.000 2.204 23 E HA -0.180 4.168 4.350 -0.002 0.000 0.195 23 E C 1.208 177.788 176.600 -0.034 0.000 0.990 23 E CA 1.573 57.979 56.400 0.010 0.000 0.821 23 E CB -0.059 29.660 29.700 0.033 0.000 0.750 23 E HN 0.640 nan 8.360 nan 0.000 0.477 24 N N 0.543 119.217 118.700 -0.044 0.000 2.002 24 N HA -0.192 4.546 4.740 -0.002 0.000 0.199 24 N C 1.988 177.434 175.510 -0.107 0.000 1.067 24 N CA 2.369 55.385 53.050 -0.057 0.000 0.870 24 N CB -1.314 37.140 38.487 -0.054 0.000 1.073 24 N HN 0.240 nan 8.380 nan 0.000 0.432 25 T N 0.570 115.024 114.554 -0.166 0.000 2.803 25 T HA -0.078 4.271 4.350 -0.002 0.000 0.269 25 T C 1.971 176.365 174.700 -0.510 0.000 1.052 25 T CA 0.880 62.782 62.100 -0.329 0.000 1.136 25 T CB -0.418 68.242 68.868 -0.347 0.000 0.864 25 T HN 0.167 nan 8.240 nan 0.000 0.467 26 L N 1.070 122.107 121.223 -0.311 0.000 2.083 26 L HA -0.035 4.304 4.340 -0.002 0.000 0.209 26 L C 2.749 179.579 176.870 -0.065 0.000 1.083 26 L CA 2.006 56.727 54.840 -0.197 0.000 0.752 26 L CB -0.514 41.496 42.059 -0.081 0.000 0.899 26 L HN 0.492 nan 8.230 nan 0.000 0.433 27 N N -0.399 118.271 118.700 -0.050 0.000 2.395 27 N HA -0.061 4.678 4.740 -0.002 0.000 0.175 27 N C 1.793 177.322 175.510 0.031 0.000 1.029 27 N CA 0.927 53.976 53.050 -0.001 0.000 0.897 27 N CB 0.077 38.557 38.487 -0.011 0.000 0.991 27 N HN 0.185 nan 8.380 nan 0.000 0.441 28 A N -0.001 122.824 122.820 0.008 0.000 1.902 28 A HA -0.120 4.199 4.320 -0.002 0.000 0.217 28 A C 1.604 179.315 177.584 0.211 0.000 1.181 28 A CA 1.067 53.144 52.037 0.067 0.000 0.623 28 A CB -1.053 17.964 19.000 0.029 0.000 0.818 28 A HN 0.442 nan 8.150 nan 0.000 0.443 29 Y N -0.368 119.954 120.300 0.037 0.000 2.200 29 Y HA -0.130 4.419 4.550 -0.002 0.000 0.290 29 Y C 2.489 178.424 175.900 0.057 0.000 1.137 29 Y CA 1.066 59.206 58.100 0.067 0.000 1.163 29 Y CB -1.016 37.516 38.460 0.119 0.000 0.988 29 Y HN 0.396 nan 8.280 nan 0.000 0.518 30 R N 0.446 121.062 120.500 0.193 0.000 2.083 30 R HA -0.221 4.117 4.340 -0.002 0.000 0.237 30 R C 2.430 178.780 176.300 0.085 0.000 1.137 30 R CA 1.767 57.934 56.100 0.112 0.000 0.951 30 R CB -0.175 30.159 30.300 0.056 0.000 0.851 30 R HN 0.119 nan 8.270 nan 0.000 0.434 31 R N 0.710 121.257 120.500 0.079 0.000 2.154 31 R HA -0.202 4.137 4.340 -0.002 0.000 0.236 31 R C 1.811 178.147 176.300 0.060 0.000 1.121 31 R CA 2.574 58.711 56.100 0.063 0.000 0.915 31 R CB -0.508 29.829 30.300 0.062 0.000 0.856 31 R HN 0.330 nan 8.270 nan 0.000 0.431 32 D N -0.116 120.329 120.400 0.075 0.000 2.123 32 D HA -0.152 4.487 4.640 -0.002 0.000 0.196 32 D C 1.964 178.272 176.300 0.012 0.000 0.992 32 D CA 1.426 55.451 54.000 0.042 0.000 0.833 32 D CB -0.139 40.692 40.800 0.052 0.000 0.954 32 D HN 0.320 nan 8.370 nan 0.000 0.455 33 L N 0.481 121.714 121.223 0.017 0.000 2.109 33 L HA -0.080 4.259 4.340 -0.002 0.000 0.207 33 L C 2.440 179.316 176.870 0.009 0.000 1.086 33 L CA 0.698 55.526 54.840 -0.020 0.000 0.760 33 L CB -0.262 41.770 42.059 -0.046 0.000 0.910 33 L HN -0.091 nan 8.230 nan 0.000 0.437 34 S N -0.234 115.484 115.700 0.030 0.000 2.387 34 S HA -0.142 4.327 4.470 -0.002 0.000 0.226 34 S C 1.922 176.551 174.600 0.048 0.000 1.026 34 S CA 1.118 59.341 58.200 0.038 0.000 0.972 34 S CB -0.191 63.030 63.200 0.035 0.000 0.814 34 S HN 0.358 nan 8.310 nan 0.000 0.477 35 M N 1.563 121.194 119.600 0.050 0.000 2.067 35 M HA -0.111 4.368 4.480 -0.002 0.000 0.260 35 M C 2.248 178.608 176.300 0.101 0.000 1.069 35 M CA 1.663 57.006 55.300 0.072 0.000 1.117 35 M CB -0.497 32.141 32.600 0.062 0.000 1.334 35 M HN 0.359 nan 8.290 nan 0.000 0.407 36 M N 0.212 119.845 119.600 0.054 0.000 2.108 36 M HA -0.204 4.275 4.480 -0.002 0.000 0.257 36 M C 1.998 178.390 176.300 0.154 0.000 1.071 36 M CA 2.566 57.905 55.300 0.065 0.000 1.093 36 M CB -0.578 32.017 32.600 -0.008 0.000 1.345 36 M HN 0.395 nan 8.290 nan 0.000 0.403 37 V N -1.335 118.649 119.914 0.117 0.000 2.719 37 V HA -0.156 3.963 4.120 -0.002 0.000 0.252 37 V C 1.881 178.092 176.094 0.195 0.000 1.065 37 V CA 2.000 64.404 62.300 0.173 0.000 1.086 37 V CB -0.662 31.279 31.823 0.197 0.000 0.700 37 V HN 0.604 nan 8.190 nan 0.000 0.467 38 E N -0.547 119.691 120.200 0.063 0.000 2.023 38 E HA -0.307 4.041 4.350 -0.002 0.000 0.196 38 E C 1.836 178.194 176.600 -0.404 0.000 1.003 38 E CA 2.192 58.479 56.400 -0.188 0.000 0.809 38 E CB -0.438 29.180 29.700 -0.136 0.000 0.755 38 E HN 0.835 nan 8.360 nan 0.000 0.449 39 W N 1.291 122.438 121.300 -0.255 0.000 2.302 39 W HA -0.262 4.397 4.660 -0.002 0.000 0.320 39 W C 2.077 178.565 176.519 -0.050 0.000 1.241 39 W CA 1.936 59.220 57.345 -0.100 0.000 1.264 39 W CB -0.467 28.985 29.460 -0.013 0.000 1.154 39 W HN 0.083 nan 8.180 nan 0.000 0.483 40 L N -1.006 120.417 121.223 0.333 0.000 2.056 40 L HA -0.282 4.056 4.340 -0.002 0.000 0.207 40 L C 2.773 179.612 176.870 -0.051 0.000 1.078 40 L CA 1.457 56.392 54.840 0.159 0.000 0.749 40 L CB -1.235 40.925 42.059 0.169 0.000 0.901 40 L HN 0.093 nan 8.230 nan 0.000 0.433 41 H N -0.663 118.391 119.070 -0.026 0.000 2.353 41 H HA -0.157 4.398 4.556 -0.002 0.000 0.300 41 H C 2.290 177.622 175.328 0.008 0.000 1.090 41 H CA 1.812 57.849 56.048 -0.019 0.000 1.327 41 H CB -0.304 29.442 29.762 -0.028 0.000 1.383 41 H HN 0.543 nan 8.280 nan 0.000 0.508 42 H N 0.487 119.587 119.070 0.050 0.000 2.357 42 H HA -0.084 4.471 4.556 -0.002 0.000 0.296 42 H C 1.830 177.066 175.328 -0.153 0.000 1.108 42 H CA 0.718 56.725 56.048 -0.067 0.000 1.273 42 H CB 0.213 29.899 29.762 -0.128 0.000 1.367 42 H HN 0.183 nan 8.280 nan 0.000 0.498 43 R N 0.576 120.990 120.500 -0.142 0.000 2.328 43 R HA 0.057 4.395 4.340 -0.002 0.000 0.200 43 R C 1.280 177.520 176.300 -0.101 0.000 0.983 43 R CA 0.655 56.627 56.100 -0.213 0.000 1.062 43 R CB 0.529 30.568 30.300 -0.435 0.000 0.956 43 R HN 0.574 nan 8.270 nan 0.000 0.479 44 G N 1.174 109.953 108.800 -0.035 0.000 2.490 44 G HA2 -0.287 3.671 3.960 -0.002 0.000 0.214 44 G HA3 -0.287 3.671 3.960 -0.002 0.000 0.214 44 G C 0.395 175.288 174.900 -0.012 0.000 1.151 44 G CA -0.174 44.922 45.100 -0.005 0.000 0.684 44 G HN 0.192 nan 8.290 nan 0.000 0.518 45 L N 1.004 122.201 121.223 -0.044 0.000 2.496 45 L HA 0.377 4.716 4.340 -0.002 0.000 0.305 45 L C 1.090 177.854 176.870 -0.177 0.000 1.305 45 L CA 1.485 56.290 54.840 -0.059 0.000 0.830 45 L CB 0.034 42.082 42.059 -0.017 0.000 1.067 45 L HN 0.488 nan 8.230 nan 0.000 0.569 46 T N -0.959 113.518 114.554 -0.128 0.000 2.787 46 T HA 0.350 4.698 4.350 -0.002 0.000 0.297 46 T C 0.738 175.443 174.700 0.009 0.000 1.221 46 T CA -0.761 61.225 62.100 -0.189 0.000 1.006 46 T CB 1.034 69.877 68.868 -0.043 0.000 1.328 46 T HN 0.458 nan 8.240 nan 0.000 0.509 47 L N 1.239 122.519 121.223 0.095 0.000 2.046 47 L HA -0.018 4.321 4.340 -0.002 0.000 0.208 47 L C 2.888 180.005 176.870 0.411 0.000 1.077 47 L CA 1.866 56.854 54.840 0.247 0.000 0.747 47 L CB -0.599 41.542 42.059 0.136 0.000 0.896 47 L HN 0.836 nan 8.230 nan 0.000 0.432 48 A N -0.409 122.634 122.820 0.372 0.000 1.972 48 A HA -0.203 4.116 4.320 -0.002 0.000 0.219 48 A C 2.192 179.820 177.584 0.073 0.000 1.169 48 A CA 2.347 54.469 52.037 0.141 0.000 0.635 48 A CB -0.612 18.372 19.000 -0.025 0.000 0.810 48 A HN 0.546 nan 8.150 nan 0.000 0.446 49 T N -4.006 110.594 114.554 0.076 0.000 2.975 49 T HA 0.576 4.925 4.350 -0.002 0.000 0.257 49 T C 0.794 175.508 174.700 0.023 0.000 1.003 49 T CA 0.433 62.548 62.100 0.026 0.000 0.932 49 T CB -0.371 68.503 68.868 0.009 0.000 1.087 49 T HN 0.696 nan 8.240 nan 0.000 0.512 50 A N 2.383 125.239 122.820 0.061 0.000 2.565 50 A HA 0.412 4.731 4.320 -0.002 0.000 0.237 50 A C 0.392 177.940 177.584 -0.059 0.000 1.053 50 A CA 0.009 52.068 52.037 0.038 0.000 0.755 50 A CB 0.120 19.183 19.000 0.106 0.000 0.980 50 A HN 0.404 nan 8.150 nan 0.000 0.506 51 Q N 0.957 120.715 119.800 -0.069 0.000 2.195 51 Q HA 0.348 4.687 4.340 -0.002 0.000 0.250 51 Q C 1.550 177.445 176.000 -0.175 0.000 0.988 51 Q CA 0.233 55.960 55.803 -0.126 0.000 0.911 51 Q CB 1.315 30.004 28.738 -0.082 0.000 1.258 51 Q HN 0.886 nan 8.270 nan 0.000 0.475 52 S N 0.105 115.677 115.700 -0.212 0.000 2.400 52 S HA -0.173 4.295 4.470 -0.002 0.000 0.232 52 S C 1.026 175.542 174.600 -0.141 0.000 1.025 52 S CA 1.472 59.538 58.200 -0.223 0.000 0.993 52 S CB 0.008 63.052 63.200 -0.260 0.000 0.808 52 S HN 0.515 nan 8.310 nan 0.000 0.478 53 D N 1.755 122.100 120.400 -0.092 0.000 2.144 53 D HA -0.076 4.563 4.640 -0.002 0.000 0.200 53 D C 1.468 177.774 176.300 0.009 0.000 0.978 53 D CA 1.094 55.071 54.000 -0.039 0.000 0.833 53 D CB -0.308 40.478 40.800 -0.023 0.000 0.961 53 D HN 0.356 nan 8.370 nan 0.000 0.470 54 D N 0.418 120.837 120.400 0.031 0.000 2.117 54 D HA -0.132 4.507 4.640 -0.002 0.000 0.197 54 D C 2.140 178.468 176.300 0.047 0.000 0.987 54 D CA 0.480 54.574 54.000 0.156 0.000 0.829 54 D CB -0.056 40.839 40.800 0.158 0.000 0.961 54 D HN 0.169 nan 8.370 nan 0.000 0.460 55 L N 0.994 122.159 121.223 -0.097 0.000 2.109 55 L HA -0.067 4.271 4.340 -0.002 0.000 0.207 55 L C 2.375 179.131 176.870 -0.190 0.000 1.086 55 L CA 1.151 55.869 54.840 -0.204 0.000 0.760 55 L CB -0.973 40.930 42.059 -0.259 0.000 0.910 55 L HN -0.046 nan 8.230 nan 0.000 0.437 56 Q N -0.495 119.232 119.800 -0.121 0.000 2.050 56 Q HA -0.123 4.216 4.340 -0.002 0.000 0.202 56 Q C 2.314 178.269 176.000 -0.075 0.000 0.980 56 Q CA 1.618 57.368 55.803 -0.089 0.000 0.840 56 Q CB -0.384 28.322 28.738 -0.054 0.000 0.898 56 Q HN 0.471 nan 8.270 nan 0.000 0.424 57 A N 1.481 124.288 122.820 -0.021 0.000 1.848 57 A HA -0.255 4.064 4.320 -0.002 0.000 0.217 57 A C 2.215 179.739 177.584 -0.102 0.000 1.220 57 A CA 1.861 53.926 52.037 0.045 0.000 0.645 57 A CB -1.306 17.845 19.000 0.251 0.000 0.842 57 A HN 0.416 nan 8.150 nan 0.000 0.451 58 L N -0.625 120.302 121.223 -0.493 0.000 2.058 58 L HA -0.301 4.037 4.340 -0.002 0.000 0.226 58 L C 2.578 179.162 176.870 -0.477 0.000 1.089 58 L CA 2.316 56.547 54.840 -1.014 0.000 0.799 58 L CB -0.322 40.883 42.059 -1.425 0.000 0.900 58 L HN 0.534 nan 8.230 nan 0.000 0.442 59 L N -0.898 120.133 121.223 -0.319 0.000 2.042 59 L HA -0.247 4.092 4.340 -0.002 0.000 0.210 59 L C 2.765 179.569 176.870 -0.110 0.000 1.076 59 L CA 1.308 56.037 54.840 -0.185 0.000 0.749 59 L CB -0.780 41.194 42.059 -0.142 0.000 0.893 59 L HN 0.451 nan 8.230 nan 0.000 0.432 60 A N -0.632 122.138 122.820 -0.083 0.000 1.877 60 A HA -0.147 4.172 4.320 -0.002 0.000 0.216 60 A C 1.079 178.658 177.584 -0.009 0.000 1.186 60 A CA 0.691 52.709 52.037 -0.031 0.000 0.620 60 A CB -0.495 18.501 19.000 -0.007 0.000 0.822 60 A HN 0.379 nan 8.150 nan 0.000 0.443 61 E N 0.686 120.888 120.200 0.003 0.000 2.729 61 E HA 0.043 4.392 4.350 -0.002 0.000 0.246 61 E C 0.195 176.800 176.600 0.007 0.000 0.984 61 E CA -0.309 56.123 56.400 0.052 0.000 0.951 61 E CB 0.193 29.986 29.700 0.155 0.000 0.914 61 E HN 0.309 nan 8.360 nan 0.000 0.509 62 R N 2.593 123.109 120.500 0.027 0.000 2.466 62 R HA -0.150 4.189 4.340 -0.002 0.000 0.272 62 R C -0.390 175.907 176.300 -0.004 0.000 0.924 62 R CA 0.765 56.873 56.100 0.015 0.000 1.107 62 R CB -0.186 30.129 30.300 0.025 0.000 0.853 62 R HN 0.504 nan 8.270 nan 0.000 0.430 72 S N 3.989 119.685 115.700 -0.006 0.000 2.383 72 S HA -0.086 4.383 4.470 -0.002 0.000 0.229 72 S C 2.121 176.715 174.600 -0.009 0.000 1.030 72 S CA 1.292 59.481 58.200 -0.018 0.000 1.002 72 S CB -0.820 62.367 63.200 -0.022 0.000 0.829 72 S HN 1.187 nan 8.310 nan 0.000 0.467 73 A N 3.473 126.296 122.820 0.005 0.000 1.851 73 A HA -0.132 4.187 4.320 -0.002 0.000 0.216 73 A C 2.440 180.043 177.584 0.033 0.000 1.195 73 A CA 1.597 53.644 52.037 0.016 0.000 0.622 73 A CB -0.657 18.357 19.000 0.022 0.000 0.831 73 A HN 0.465 nan 8.150 nan 0.000 0.444 74 R N -0.776 119.754 120.500 0.051 0.000 2.083 74 R HA -0.135 4.204 4.340 -0.002 0.000 0.237 74 R C 2.081 178.424 176.300 0.072 0.000 1.137 74 R CA 1.462 57.620 56.100 0.097 0.000 0.951 74 R CB -1.618 28.746 30.300 0.106 0.000 0.851 74 R HN 0.538 nan 8.270 nan 0.000 0.434 75 L N 1.136 122.374 121.223 0.025 0.000 2.042 75 L HA -0.140 4.199 4.340 -0.002 0.000 0.210 75 L C 2.160 178.999 176.870 -0.052 0.000 1.076 75 L CA 1.472 56.299 54.840 -0.021 0.000 0.749 75 L CB -0.708 41.325 42.059 -0.044 0.000 0.893 75 L HN 0.075 nan 8.230 nan 0.000 0.432 76 L N -0.584 120.616 121.223 -0.038 0.000 2.046 76 L HA -0.176 4.163 4.340 -0.002 0.000 0.208 76 L C 2.848 179.689 176.870 -0.047 0.000 1.077 76 L CA 2.020 56.834 54.840 -0.044 0.000 0.747 76 L CB -0.947 41.094 42.059 -0.029 0.000 0.896 76 L HN 0.659 nan 8.230 nan 0.000 0.432 77 S N -0.654 115.032 115.700 -0.024 0.000 2.353 77 S HA -0.222 4.247 4.470 -0.002 0.000 0.222 77 S C 2.169 176.618 174.600 -0.252 0.000 1.035 77 S CA 1.208 59.391 58.200 -0.028 0.000 1.025 77 S CB -1.114 62.156 63.200 0.117 0.000 0.902 77 S HN 0.449 nan 8.310 nan 0.000 0.440 78 A N 1.596 124.155 122.820 -0.435 0.000 1.883 78 A HA 0.016 4.334 4.320 -0.002 0.000 0.217 78 A C 2.500 179.829 177.584 -0.424 0.000 1.186 78 A CA 1.934 53.483 52.037 -0.812 0.000 0.624 78 A CB -1.327 17.295 19.000 -0.630 0.000 0.822 78 A HN 0.536 nan 8.150 nan 0.000 0.444 79 V N 0.068 119.857 119.914 -0.208 0.000 2.343 79 V HA -0.279 3.840 4.120 -0.002 0.000 0.247 79 V C 2.640 178.763 176.094 0.048 0.000 1.051 79 V CA 2.243 64.519 62.300 -0.040 0.000 1.036 79 V CB -0.882 30.954 31.823 0.020 0.000 0.654 79 V HN 0.506 nan 8.190 nan 0.000 0.451 80 R N -0.306 120.183 120.500 -0.018 0.000 2.075 80 R HA -0.061 4.278 4.340 -0.002 0.000 0.232 80 R C 2.581 178.878 176.300 -0.005 0.000 1.126 80 R CA 1.051 57.161 56.100 0.015 0.000 0.963 80 R CB -0.326 29.975 30.300 0.001 0.000 0.858 80 R HN 0.458 nan 8.270 nan 0.000 0.435 81 R N 0.681 121.138 120.500 -0.072 0.000 2.081 81 R HA -0.121 4.218 4.340 -0.002 0.000 0.235 81 R C 2.328 178.489 176.300 -0.232 0.000 1.131 81 R CA 0.949 57.052 56.100 0.005 0.000 0.960 81 R CB -0.574 29.834 30.300 0.178 0.000 0.856 81 R HN 0.166 nan 8.270 nan 0.000 0.436 82 L N -0.141 120.643 121.223 -0.733 0.000 2.109 82 L HA -0.038 4.300 4.340 -0.002 0.000 0.207 82 L C 1.837 178.364 176.870 -0.571 0.000 1.086 82 L CA 1.630 55.689 54.840 -1.302 0.000 0.760 82 L CB -0.355 40.922 42.059 -1.303 0.000 0.910 82 L HN -0.081 nan 8.230 nan 0.000 0.437 83 F N -0.262 119.554 119.950 -0.224 0.000 2.416 83 F HA -0.017 4.509 4.527 -0.002 0.000 0.296 83 F C 2.496 178.298 175.800 0.003 0.000 1.099 83 F CA 0.947 58.901 58.000 -0.077 0.000 1.427 83 F CB -0.422 38.522 39.000 -0.092 0.000 1.079 83 F HN 0.178 nan 8.300 nan 0.000 0.536 84 Q N -1.218 118.675 119.800 0.154 0.000 2.119 84 Q HA -0.250 4.089 4.340 -0.002 0.000 0.201 84 Q C 1.982 178.084 176.000 0.170 0.000 0.972 84 Q CA 1.833 57.730 55.803 0.157 0.000 0.847 84 Q CB -0.549 28.258 28.738 0.115 0.000 0.903 84 Q HN 0.562 nan 8.270 nan 0.000 0.433 85 Y N 0.959 121.268 120.300 0.015 0.000 2.181 85 Y HA -0.202 4.347 4.550 -0.002 0.000 0.288 85 Y C 1.724 177.638 175.900 0.023 0.000 1.146 85 Y CA 1.098 59.216 58.100 0.031 0.000 1.164 85 Y CB 0.003 38.550 38.460 0.145 0.000 0.982 85 Y HN 0.024 nan 8.280 nan 0.000 0.515 86 L N -0.484 120.774 121.223 0.058 0.000 2.291 86 L HA -0.183 4.156 4.340 -0.002 0.000 0.214 86 L C 2.144 179.063 176.870 0.081 0.000 1.120 86 L CA 1.534 56.389 54.840 0.024 0.000 0.799 86 L CB -1.655 40.520 42.059 0.193 0.000 0.925 86 L HN 0.408 nan 8.230 nan 0.000 0.446 87 Y N 1.397 121.695 120.300 -0.002 0.000 2.184 87 Y HA -0.143 4.406 4.550 -0.002 0.000 0.290 87 Y C 2.795 178.643 175.900 -0.087 0.000 1.129 87 Y CA 1.393 59.484 58.100 -0.015 0.000 1.144 87 Y CB -0.165 38.303 38.460 0.012 0.000 0.995 87 Y HN -0.008 nan 8.280 nan 0.000 0.513 88 R N 0.131 120.478 120.500 -0.255 0.000 2.127 88 R HA -0.140 4.199 4.340 -0.002 0.000 0.238 88 R C 1.742 177.864 176.300 -0.296 0.000 1.134 88 R CA 1.480 57.338 56.100 -0.403 0.000 0.975 88 R CB -0.164 29.791 30.300 -0.576 0.000 0.865 88 R HN 0.393 nan 8.270 nan 0.000 0.447 89 E N 0.313 120.329 120.200 -0.305 0.000 2.478 89 E HA -0.009 4.340 4.350 -0.002 0.000 0.194 89 E C 0.028 176.546 176.600 -0.137 0.000 1.045 89 E CA 0.129 56.398 56.400 -0.219 0.000 0.868 89 E CB 0.423 29.934 29.700 -0.315 0.000 0.885 89 E HN 0.165 nan 8.360 nan 0.000 0.505 90 K N -0.310 119.948 120.400 -0.237 0.000 3.192 90 K HA -0.206 4.112 4.320 -0.002 0.000 0.278 90 K C 0.637 177.205 176.600 -0.054 0.000 1.164 90 K CA 0.573 56.707 56.287 -0.254 0.000 0.816 90 K CB -2.162 30.036 32.500 -0.503 0.000 1.256 90 K HN 0.204 nan 8.250 nan 0.000 0.497 91 F N 0.869 120.755 119.950 -0.106 0.000 2.367 91 F HA 0.073 4.599 4.527 -0.002 0.000 0.298 91 F C 0.845 176.644 175.800 -0.002 0.000 1.094 91 F CA 0.772 58.749 58.000 -0.038 0.000 1.409 91 F CB 0.289 39.276 39.000 -0.022 0.000 1.064 91 F HN 0.065 nan 8.300 nan 0.000 0.528 92 R N 0.780 121.229 120.500 -0.085 0.000 2.725 92 R HA 0.130 4.469 4.340 -0.002 0.000 0.277 92 R C 0.846 177.156 176.300 0.016 0.000 0.987 92 R CA -0.046 55.984 56.100 -0.117 0.000 0.901 92 R CB 1.567 31.907 30.300 0.067 0.000 1.207 92 R HN 0.370 nan 8.270 nan 0.000 0.463 93 E N 1.092 121.302 120.200 0.017 0.000 2.482 93 E HA -0.050 4.299 4.350 -0.002 0.000 0.196 93 E C -0.479 176.286 176.600 0.276 0.000 1.047 93 E CA 0.569 57.018 56.400 0.082 0.000 0.869 93 E CB 0.237 29.952 29.700 0.025 0.000 0.836 93 E HN 0.537 nan 8.360 nan 0.000 0.520 94 D N 0.358 120.899 120.400 0.235 0.000 2.523 94 D HA 0.185 4.824 4.640 -0.002 0.000 0.236 94 D C -1.198 175.100 176.300 -0.004 0.000 1.094 94 D CA -0.796 53.251 54.000 0.078 0.000 0.942 94 D CB 1.433 42.220 40.800 -0.021 0.000 1.447 94 D HN -0.084 nan 8.370 nan 0.000 0.479 95 D N 0.466 120.694 120.400 -0.286 0.000 2.460 95 D HA 0.264 4.903 4.640 -0.002 0.000 0.232 95 D C -1.588 174.580 176.300 -0.221 0.000 1.079 95 D CA -2.349 51.531 54.000 -0.200 0.000 0.864 95 D CB 1.660 42.273 40.800 -0.312 0.000 1.048 95 D HN -0.031 nan 8.370 nan 0.000 0.523 96 P HA -0.122 nan 4.420 nan 0.000 0.225 96 P C 0.873 177.921 177.300 -0.419 0.000 1.148 96 P CA 0.685 63.546 63.100 -0.398 0.000 0.779 96 P CB 0.167 31.535 31.700 -0.555 0.000 0.780 97 S N -1.573 113.908 115.700 -0.365 0.000 2.575 97 S HA 0.314 4.783 4.470 -0.002 0.000 0.215 97 S C 1.957 176.494 174.600 -0.105 0.000 0.966 97 S CA 0.286 58.342 58.200 -0.239 0.000 0.911 97 S CB -0.640 62.477 63.200 -0.138 0.000 0.780 97 S HN 0.069 nan 8.310 nan 0.000 0.514 98 A N 2.430 125.199 122.820 -0.085 0.000 1.892 98 A HA -0.167 4.151 4.320 -0.002 0.000 0.218 98 A C 2.047 179.708 177.584 0.129 0.000 1.188 98 A CA 1.798 53.848 52.037 0.023 0.000 0.631 98 A CB -1.170 17.870 19.000 0.067 0.000 0.822 98 A HN 0.817 nan 8.150 nan 0.000 0.447 99 H N -0.639 118.372 119.070 -0.099 0.000 2.415 99 H HA 0.159 4.713 4.556 -0.002 0.000 0.297 99 H C 0.652 175.938 175.328 -0.071 0.000 1.048 99 H CA -0.050 55.952 56.048 -0.077 0.000 1.365 99 H CB -0.244 29.473 29.762 -0.076 0.000 1.421 99 H HN 0.358 nan 8.280 nan 0.000 0.533 112 D N 0.721 121.129 120.400 0.014 0.000 2.403 112 D HA -0.048 4.591 4.640 -0.002 0.000 0.227 112 D C -0.094 176.219 176.300 0.022 0.000 0.995 112 D CA 0.676 54.685 54.000 0.016 0.000 0.928 112 D CB 0.249 41.052 40.800 0.004 0.000 0.887 112 D HN 0.099 nan 8.370 nan 0.000 0.529 113 L N -0.042 121.203 121.223 0.036 0.000 2.365 113 L HA 0.276 4.615 4.340 -0.002 0.000 0.273 113 L C 0.206 177.114 176.870 0.063 0.000 1.000 113 L CA -0.638 54.226 54.840 0.040 0.000 0.819 113 L CB 2.097 44.177 42.059 0.035 0.000 1.284 113 L HN -0.331 nan 8.230 nan 0.000 0.418 114 S N 1.347 117.081 115.700 0.058 0.000 2.632 114 S HA 0.234 4.702 4.470 -0.002 0.000 0.267 114 S C 1.115 175.783 174.600 0.113 0.000 1.276 114 S CA -0.661 57.584 58.200 0.075 0.000 0.998 114 S CB 0.861 64.095 63.200 0.057 0.000 0.953 114 S HN 0.622 nan 8.310 nan 0.000 0.547 115 E N 1.164 121.452 120.200 0.147 0.000 2.077 115 E HA -0.182 4.166 4.350 -0.002 0.000 0.193 115 E C 2.252 178.952 176.600 0.167 0.000 0.989 115 E CA 1.169 57.718 56.400 0.247 0.000 0.800 115 E CB -0.280 29.572 29.700 0.253 0.000 0.746 115 E HN 0.713 nan 8.360 nan 0.000 0.452 116 A N 1.346 124.230 122.820 0.106 0.000 1.908 116 A HA -0.270 4.049 4.320 -0.002 0.000 0.218 116 A C 2.025 179.621 177.584 0.020 0.000 1.181 116 A CA 1.540 53.610 52.037 0.055 0.000 0.627 116 A CB -0.492 18.535 19.000 0.044 0.000 0.818 116 A HN 0.209 nan 8.150 nan 0.000 0.445 117 Q N -0.622 119.194 119.800 0.027 0.000 2.291 117 Q HA -0.038 4.300 4.340 -0.002 0.000 0.205 117 Q C 1.885 177.886 176.000 0.003 0.000 0.970 117 Q CA 1.227 57.035 55.803 0.007 0.000 0.876 117 Q CB -0.201 28.543 28.738 0.009 0.000 0.935 117 Q HN 0.518 nan 8.270 nan 0.000 0.455 118 V N 0.829 120.751 119.914 0.014 0.000 2.535 118 V HA -0.170 3.949 4.120 -0.002 0.000 0.246 118 V C 1.780 177.786 176.094 -0.147 0.000 1.045 118 V CA 1.521 63.834 62.300 0.021 0.000 1.058 118 V CB -0.236 31.622 31.823 0.058 0.000 0.689 118 V HN 0.313 nan 8.190 nan 0.000 0.461 119 E N 0.158 120.249 120.200 -0.182 0.000 2.072 119 E HA -0.197 4.152 4.350 -0.002 0.000 0.191 119 E C 2.453 178.963 176.600 -0.150 0.000 0.985 119 E CA 1.103 57.374 56.400 -0.215 0.000 0.801 119 E CB -0.161 29.460 29.700 -0.131 0.000 0.750 119 E HN 0.492 nan 8.360 nan 0.000 0.452 120 R N 0.557 121.003 120.500 -0.089 0.000 2.081 120 R HA -0.115 4.224 4.340 -0.002 0.000 0.235 120 R C 2.583 178.829 176.300 -0.090 0.000 1.131 120 R CA 0.923 56.977 56.100 -0.077 0.000 0.960 120 R CB -0.397 29.873 30.300 -0.049 0.000 0.856 120 R HN 0.165 nan 8.270 nan 0.000 0.436 121 L N 0.992 122.173 121.223 -0.071 0.000 2.012 121 L HA -0.184 4.154 4.340 -0.002 0.000 0.210 121 L C 2.011 178.800 176.870 -0.134 0.000 1.073 121 L CA 1.574 56.384 54.840 -0.050 0.000 0.748 121 L CB -0.203 41.863 42.059 0.012 0.000 0.891 121 L HN 0.164 nan 8.230 nan 0.000 0.431 122 L N -0.752 120.351 121.223 -0.201 0.000 2.131 122 L HA -0.213 4.126 4.340 -0.002 0.000 0.210 122 L C 2.530 179.181 176.870 -0.364 0.000 1.092 122 L CA 1.228 55.861 54.840 -0.345 0.000 0.759 122 L CB -0.498 41.277 42.059 -0.472 0.000 0.903 122 L HN 0.433 nan 8.230 nan 0.000 0.435 123 Q N -0.591 119.051 119.800 -0.262 0.000 2.432 123 Q HA -0.011 4.328 4.340 -0.002 0.000 0.205 123 Q C 2.367 178.263 176.000 -0.173 0.000 0.945 123 Q CA 0.710 56.389 55.803 -0.208 0.000 0.924 123 Q CB 0.010 28.667 28.738 -0.136 0.000 1.016 123 Q HN 0.517 nan 8.270 nan 0.000 0.503 124 A N 2.142 124.865 122.820 -0.161 0.000 1.865 124 A HA -0.090 4.229 4.320 -0.002 0.000 0.217 124 A C -1.241 176.277 177.584 -0.110 0.000 1.191 124 A CA 0.613 52.604 52.037 -0.076 0.000 0.623 124 A CB -1.582 17.465 19.000 0.078 0.000 0.826 124 A HN 0.200 nan 8.150 nan 0.000 0.444 125 P HA 0.210 nan 4.420 nan 0.000 0.267 125 P C -0.755 176.472 177.300 -0.123 0.000 1.209 125 P CA -0.198 62.692 63.100 -0.350 0.000 0.763 125 P CB 0.358 31.598 31.700 -0.767 0.000 0.816 126 L N 5.597 126.831 121.223 0.017 0.000 2.385 126 L HA 0.120 4.459 4.340 -0.002 0.000 0.285 126 L C 1.398 178.293 176.870 0.043 0.000 1.125 126 L CA 0.074 54.937 54.840 0.039 0.000 0.890 126 L CB -0.932 41.173 42.059 0.077 0.000 1.251 126 L HN 0.428 nan 8.230 nan 0.000 0.445 127 I N -0.343 120.254 120.570 0.046 0.000 3.454 127 I HA -0.045 4.123 4.170 -0.002 0.000 0.297 127 I C 0.654 176.851 176.117 0.134 0.000 1.298 127 I CA 0.688 62.050 61.300 0.104 0.000 1.297 127 I CB -0.255 37.853 38.000 0.180 0.000 1.017 127 I HN 0.563 nan 8.210 nan 0.000 0.528 128 D N 0.140 120.599 120.400 0.098 0.000 2.441 128 D HA 0.011 4.650 4.640 -0.002 0.000 0.210 128 D C 0.344 176.669 176.300 0.042 0.000 1.102 128 D CA -0.084 53.966 54.000 0.084 0.000 0.840 128 D CB 0.022 40.853 40.800 0.052 0.000 0.990 128 D HN 0.544 nan 8.370 nan 0.000 0.505 129 Q N 1.011 120.845 119.800 0.057 0.000 2.278 129 Q HA 0.279 4.617 4.340 -0.002 0.000 0.257 129 Q C -1.963 174.096 176.000 0.098 0.000 0.928 129 Q CA -1.840 53.990 55.803 0.045 0.000 0.932 129 Q CB 2.151 30.919 28.738 0.049 0.000 1.221 129 Q HN -0.139 nan 8.270 nan 0.000 0.434 130 P HA -0.247 nan 4.420 nan 0.000 0.216 130 P C 1.032 178.477 177.300 0.243 0.000 1.157 130 P CA 1.163 64.388 63.100 0.207 0.000 0.880 130 P CB 0.241 32.075 31.700 0.222 0.000 0.791 131 L N -0.482 120.852 121.223 0.185 0.000 2.043 131 L HA -0.234 4.105 4.340 -0.002 0.000 0.212 131 L C 2.182 179.152 176.870 0.166 0.000 1.075 131 L CA 1.788 56.731 54.840 0.171 0.000 0.752 131 L CB -0.493 41.634 42.059 0.112 0.000 0.891 131 L HN 0.028 nan 8.230 nan 0.000 0.432 132 E N -0.999 119.287 120.200 0.143 0.000 2.385 132 E HA -0.134 4.215 4.350 -0.002 0.000 0.194 132 E C 1.909 178.535 176.600 0.043 0.000 1.013 132 E CA 0.561 57.036 56.400 0.125 0.000 0.866 132 E CB 0.187 29.968 29.700 0.134 0.000 0.832 132 E HN 0.422 nan 8.360 nan 0.000 0.500 133 L N 0.652 121.948 121.223 0.122 0.000 2.375 133 L HA 0.059 4.398 4.340 -0.002 0.000 0.215 133 L C 2.303 179.258 176.870 0.142 0.000 1.108 133 L CA 0.894 55.821 54.840 0.145 0.000 0.830 133 L CB -0.015 42.199 42.059 0.259 0.000 0.959 133 L HN -0.127 nan 8.230 nan 0.000 0.457 134 R N 0.028 120.624 120.500 0.158 0.000 2.070 134 R HA -0.177 4.162 4.340 -0.002 0.000 0.233 134 R C 1.632 177.798 176.300 -0.224 0.000 1.137 134 R CA 2.194 58.231 56.100 -0.105 0.000 0.945 134 R CB -0.435 29.956 30.300 0.151 0.000 0.845 134 R HN 0.415 nan 8.270 nan 0.000 0.430 135 D N 0.517 120.912 120.400 -0.010 0.000 2.144 135 D HA -0.180 4.458 4.640 -0.002 0.000 0.199 135 D C 1.775 177.982 176.300 -0.155 0.000 0.984 135 D CA 1.285 55.334 54.000 0.081 0.000 0.834 135 D CB -0.211 40.735 40.800 0.244 0.000 0.955 135 D HN 0.172 nan 8.370 nan 0.000 0.465 136 K N 1.250 121.496 120.400 -0.256 0.000 2.097 136 K HA -0.051 4.267 4.320 -0.002 0.000 0.206 136 K C 1.832 178.226 176.600 -0.344 0.000 1.049 136 K CA 1.489 57.536 56.287 -0.401 0.000 0.933 136 K CB -0.393 31.812 32.500 -0.491 0.000 0.717 136 K HN 0.028 nan 8.250 nan 0.000 0.442 137 A N 0.606 123.287 122.820 -0.232 0.000 1.873 137 A HA -0.105 4.214 4.320 -0.002 0.000 0.215 137 A C 2.213 179.647 177.584 -0.250 0.000 1.186 137 A CA 1.848 53.815 52.037 -0.117 0.000 0.616 137 A CB -0.528 18.448 19.000 -0.040 0.000 0.823 137 A HN 0.405 nan 8.150 nan 0.000 0.442 138 M N -0.989 118.259 119.600 -0.587 0.000 2.149 138 M HA -0.142 4.337 4.480 -0.002 0.000 0.261 138 M C 1.890 178.041 176.300 -0.250 0.000 1.064 138 M CA 1.107 55.968 55.300 -0.731 0.000 1.102 138 M CB -0.416 31.495 32.600 -1.148 0.000 1.369 138 M HN 0.295 nan 8.290 nan 0.000 0.408 139 L N 0.208 121.367 121.223 -0.105 0.000 2.056 139 L HA -0.126 4.213 4.340 -0.002 0.000 0.207 139 L C 2.453 179.225 176.870 -0.163 0.000 1.078 139 L CA 1.753 56.575 54.840 -0.030 0.000 0.749 139 L CB -1.063 40.938 42.059 -0.097 0.000 0.901 139 L HN 0.255 nan 8.230 nan 0.000 0.433 140 E N -0.752 119.325 120.200 -0.204 0.000 2.274 140 E HA -0.079 4.270 4.350 -0.002 0.000 0.194 140 E C 2.336 178.962 176.600 0.043 0.000 0.996 140 E CA 0.624 56.949 56.400 -0.125 0.000 0.840 140 E CB 0.016 29.651 29.700 -0.108 0.000 0.772 140 E HN 0.280 nan 8.360 nan 0.000 0.491 141 V N 1.588 121.523 119.914 0.035 0.000 2.270 141 V HA -0.235 3.883 4.120 -0.002 0.000 0.245 141 V C 2.520 178.634 176.094 0.035 0.000 1.043 141 V CA 1.279 63.616 62.300 0.062 0.000 1.014 141 V CB -0.577 31.295 31.823 0.083 0.000 0.645 141 V HN 0.201 nan 8.190 nan 0.000 0.447 142 L N -0.797 120.452 121.223 0.043 0.000 2.013 142 L HA -0.277 4.062 4.340 -0.002 0.000 0.212 142 L C 2.552 179.500 176.870 0.129 0.000 1.073 142 L CA 2.474 57.392 54.840 0.130 0.000 0.753 142 L CB -0.896 41.372 42.059 0.348 0.000 0.890 142 L HN 0.470 nan 8.230 nan 0.000 0.432 143 Y N 0.467 120.643 120.300 -0.208 0.000 2.242 143 Y HA -0.143 4.405 4.550 -0.002 0.000 0.291 143 Y C 2.362 178.274 175.900 0.021 0.000 1.137 143 Y CA 1.157 59.040 58.100 -0.363 0.000 1.181 143 Y CB -0.134 37.759 38.460 -0.946 0.000 0.989 143 Y HN 0.071 nan 8.280 nan 0.000 0.527 144 A N -0.508 122.353 122.820 0.069 0.000 1.878 144 A HA -0.043 4.276 4.320 -0.002 0.000 0.213 144 A C 2.240 179.858 177.584 0.056 0.000 1.192 144 A CA 1.808 53.896 52.037 0.085 0.000 0.619 144 A CB -1.261 17.834 19.000 0.159 0.000 0.837 144 A HN 0.537 nan 8.150 nan 0.000 0.446 145 T N -4.679 109.829 114.554 -0.076 0.000 3.009 145 T HA 0.377 4.726 4.350 -0.002 0.000 0.258 145 T C 1.560 175.928 174.700 -0.553 0.000 1.063 145 T CA 1.355 63.367 62.100 -0.147 0.000 1.139 145 T CB -0.031 68.793 68.868 -0.072 0.000 0.890 145 T HN 1.700 nan 8.240 nan 0.000 0.471 146 G N 1.418 109.664 108.800 -0.923 0.000 2.175 146 G HA2 -0.187 3.772 3.960 -0.002 0.000 0.244 146 G HA3 -0.187 3.772 3.960 -0.002 0.000 0.244 146 G C 0.105 174.737 174.900 -0.446 0.000 0.982 146 G CA 0.032 44.247 45.100 -1.474 0.000 0.641 146 G HN 0.629 nan 8.290 nan 0.000 0.527 147 L N -0.077 121.009 121.223 -0.228 0.000 2.498 147 L HA 0.176 4.515 4.340 -0.002 0.000 0.293 147 L C 1.485 178.351 176.870 -0.007 0.000 1.271 147 L CA 0.466 55.267 54.840 -0.064 0.000 0.831 147 L CB 0.029 42.081 42.059 -0.013 0.000 1.091 147 L HN 0.250 nan 8.230 nan 0.000 0.535 148 R N 0.104 120.628 120.500 0.039 0.000 2.596 148 R HA 0.255 4.594 4.340 -0.002 0.000 0.267 148 R C 1.041 177.384 176.300 0.071 0.000 1.026 148 R CA -0.836 55.306 56.100 0.070 0.000 1.087 148 R CB 1.320 31.664 30.300 0.073 0.000 1.132 148 R HN 0.361 nan 8.270 nan 0.000 0.531 149 V N 0.825 120.800 119.914 0.103 0.000 2.252 149 V HA -0.299 3.820 4.120 -0.002 0.000 0.249 149 V C 2.261 178.385 176.094 0.050 0.000 1.056 149 V CA 2.149 64.515 62.300 0.110 0.000 1.022 149 V CB -0.472 31.496 31.823 0.241 0.000 0.641 149 V HN 0.834 nan 8.190 nan 0.000 0.445 150 S N -0.667 115.061 115.700 0.046 0.000 2.399 150 S HA -0.325 4.144 4.470 -0.002 0.000 0.235 150 S C 1.903 176.522 174.600 0.031 0.000 1.063 150 S CA 2.312 60.525 58.200 0.022 0.000 1.070 150 S CB -0.327 62.878 63.200 0.009 0.000 0.904 150 S HN 0.770 nan 8.310 nan 0.000 0.456 151 E N -0.327 119.902 120.200 0.049 0.000 2.216 151 E HA 0.007 4.356 4.350 -0.002 0.000 0.192 151 E C 1.890 178.527 176.600 0.061 0.000 0.988 151 E CA 0.401 56.838 56.400 0.063 0.000 0.834 151 E CB -0.074 29.669 29.700 0.070 0.000 0.772 151 E HN 0.287 nan 8.360 nan 0.000 0.479 152 L N 0.255 121.504 121.223 0.043 0.000 2.179 152 L HA -0.045 4.294 4.340 -0.002 0.000 0.208 152 L C 2.008 178.957 176.870 0.131 0.000 1.096 152 L CA 0.995 55.875 54.840 0.066 0.000 0.779 152 L CB 0.174 42.180 42.059 -0.088 0.000 0.922 152 L HN -0.037 nan 8.230 nan 0.000 0.443 153 V N -1.045 118.899 119.914 0.051 0.000 3.129 153 V HA 0.047 4.166 4.120 -0.002 0.000 0.259 153 V C 1.985 178.124 176.094 0.075 0.000 1.116 153 V CA 1.367 63.702 62.300 0.059 0.000 1.127 153 V CB 0.025 31.857 31.823 0.015 0.000 0.742 153 V HN 0.575 nan 8.190 nan 0.000 0.474 154 G N -1.272 107.564 108.800 0.060 0.000 3.062 154 G HA2 0.147 4.106 3.960 -0.002 0.000 0.228 154 G HA3 0.147 4.106 3.960 -0.002 0.000 0.228 154 G C 0.282 175.203 174.900 0.034 0.000 1.094 154 G CA -0.228 44.896 45.100 0.041 0.000 0.782 154 G HN 0.271 nan 8.290 nan 0.000 0.541 155 L N 3.151 124.399 121.223 0.042 0.000 2.578 155 L HA 0.224 4.563 4.340 -0.002 0.000 0.279 155 L C 1.297 178.142 176.870 -0.042 0.000 1.227 155 L CA 0.154 54.998 54.840 0.006 0.000 0.900 155 L CB 0.410 42.481 42.059 0.020 0.000 1.144 155 L HN 0.265 nan 8.230 nan 0.000 0.496 156 T N 1.084 115.613 114.554 -0.041 0.000 2.937 156 T HA 0.334 4.683 4.350 -0.002 0.000 0.283 156 T C 1.254 175.909 174.700 -0.075 0.000 1.012 156 T CA -0.885 61.184 62.100 -0.052 0.000 0.997 156 T CB 0.848 69.702 68.868 -0.024 0.000 1.136 156 T HN 0.419 nan 8.240 nan 0.000 0.551 157 M N 0.610 120.169 119.600 -0.070 0.000 2.279 157 M HA -0.028 4.450 4.480 -0.002 0.000 0.264 157 M C 2.240 178.511 176.300 -0.048 0.000 1.062 157 M CA 1.040 56.298 55.300 -0.071 0.000 1.099 157 M CB -1.528 31.034 32.600 -0.064 0.000 1.394 157 M HN 0.726 nan 8.290 nan 0.000 0.426 158 S N 0.578 116.257 115.700 -0.035 0.000 2.507 158 S HA -0.076 4.392 4.470 -0.002 0.000 0.235 158 S C 0.965 175.555 174.600 -0.016 0.000 0.988 158 S CA 0.709 58.896 58.200 -0.022 0.000 0.944 158 S CB -0.201 62.990 63.200 -0.013 0.000 0.762 158 S HN 0.442 nan 8.310 nan 0.000 0.526 159 D N 0.387 120.775 120.400 -0.021 0.000 2.328 159 D HA 0.288 4.927 4.640 -0.002 0.000 0.221 159 D C -0.085 176.212 176.300 -0.005 0.000 1.072 159 D CA 0.155 54.150 54.000 -0.008 0.000 0.850 159 D CB 0.318 41.116 40.800 -0.003 0.000 0.922 159 D HN 0.323 nan 8.370 nan 0.000 0.516 160 I N -0.149 120.413 120.570 -0.014 0.000 2.608 160 I HA 0.223 4.392 4.170 -0.002 0.000 0.295 160 I C -1.049 175.069 176.117 0.002 0.000 1.049 160 I CA -0.517 60.780 61.300 -0.004 0.000 1.063 160 I CB 2.303 40.291 38.000 -0.020 0.000 1.248 160 I HN -0.310 nan 8.210 nan 0.000 0.424 161 S N 6.892 122.601 115.700 0.015 0.000 2.620 161 S HA 0.322 4.791 4.470 -0.002 0.000 0.244 161 S C 0.368 174.984 174.600 0.026 0.000 1.192 161 S CA -0.570 57.640 58.200 0.016 0.000 1.148 161 S CB 0.414 63.625 63.200 0.018 0.000 1.106 161 S HN 0.533 nan 8.310 nan 0.000 0.474 162 L N 4.962 126.200 121.223 0.024 0.000 2.141 162 L HA 0.071 4.409 4.340 -0.002 0.000 0.209 162 L C 2.615 179.502 176.870 0.028 0.000 1.094 162 L CA 1.764 56.623 54.840 0.032 0.000 0.763 162 L CB -1.202 40.872 42.059 0.025 0.000 0.908 162 L HN 0.802 nan 8.230 nan 0.000 0.437 163 R N -0.762 119.750 120.500 0.020 0.000 2.148 163 R HA -0.093 4.246 4.340 -0.002 0.000 0.223 163 R C 1.852 178.168 176.300 0.027 0.000 1.088 163 R CA 0.862 56.974 56.100 0.020 0.000 0.985 163 R CB -0.485 29.823 30.300 0.013 0.000 0.880 163 R HN 0.349 nan 8.270 nan 0.000 0.451 164 Q N 0.309 120.127 119.800 0.030 0.000 2.331 164 Q HA 0.135 4.474 4.340 -0.002 0.000 0.203 164 Q C 0.499 176.525 176.000 0.044 0.000 0.944 164 Q CA 0.682 56.508 55.803 0.039 0.000 0.892 164 Q CB 0.629 29.392 28.738 0.042 0.000 0.983 164 Q HN 0.679 nan 8.270 nan 0.000 0.482 165 G N 1.027 109.853 108.800 0.043 0.000 2.165 165 G HA2 -0.185 3.774 3.960 -0.002 0.000 0.226 165 G HA3 -0.185 3.774 3.960 -0.002 0.000 0.226 165 G C -0.212 174.719 174.900 0.052 0.000 1.035 165 G CA 0.168 45.299 45.100 0.051 0.000 0.744 165 G HN 0.473 nan 8.290 nan 0.000 0.501 166 V N -3.510 116.433 119.914 0.048 0.000 3.147 166 V HA 0.931 5.050 4.120 -0.002 0.000 0.306 166 V C -0.633 175.486 176.094 0.043 0.000 1.209 166 V CA -0.430 61.898 62.300 0.045 0.000 1.023 166 V CB 2.232 34.081 31.823 0.042 0.000 1.059 166 V HN 1.559 nan 8.190 nan 0.000 0.435 167 V N 2.966 122.905 119.914 0.042 0.000 2.962 167 V HA 0.745 4.864 4.120 -0.002 0.000 0.313 167 V C -0.667 175.447 176.094 0.033 0.000 1.099 167 V CA -0.802 61.520 62.300 0.037 0.000 0.971 167 V CB 1.999 33.851 31.823 0.049 0.000 1.028 167 V HN 1.287 nan 8.190 nan 0.000 0.430 168 R N 4.535 125.051 120.500 0.027 0.000 2.265 168 R HA 0.635 4.974 4.340 -0.002 0.000 0.328 168 R C -1.914 174.405 176.300 0.030 0.000 0.969 168 R CA -0.291 55.824 56.100 0.026 0.000 0.832 168 R CB 1.477 31.789 30.300 0.020 0.000 1.139 168 R HN 0.598 nan 8.270 nan 0.000 0.457 169 V N 6.590 126.523 119.914 0.032 0.000 2.398 169 V HA 0.361 4.480 4.120 -0.002 0.000 0.286 169 V C 0.480 176.598 176.094 0.041 0.000 1.026 169 V CA -0.831 61.494 62.300 0.042 0.000 0.868 169 V CB 1.476 33.326 31.823 0.045 0.000 0.982 169 V HN 0.682 nan 8.190 nan 0.000 0.443 170 I N 3.533 124.140 120.570 0.061 0.000 2.532 170 I HA 0.686 4.854 4.170 -0.002 0.000 0.292 170 I C 0.891 177.058 176.117 0.084 0.000 1.014 170 I CA 0.942 62.280 61.300 0.063 0.000 1.340 170 I CB 1.487 39.540 38.000 0.087 0.000 1.422 170 I HN 0.797 nan 8.210 nan 0.000 0.528 171 G N 3.869 112.653 108.800 -0.026 0.000 3.022 171 G HA2 0.319 4.278 3.960 -0.002 0.000 0.284 171 G HA3 0.319 4.278 3.960 -0.002 0.000 0.284 171 G C -1.196 173.272 174.900 -0.720 0.000 1.375 171 G CA -0.723 44.252 45.100 -0.209 0.000 0.902 171 G HN 0.454 nan 8.290 nan 0.000 0.538 172 K N 0.572 120.228 120.400 -1.240 0.000 2.363 172 K HA 0.480 4.799 4.320 -0.002 0.000 0.289 172 K C 0.651 176.824 176.600 -0.713 0.000 1.063 172 K CA 1.021 56.316 56.287 -1.654 0.000 0.967 172 K CB -0.201 31.264 32.500 -1.724 0.000 0.987 172 K HN 1.189 nan 8.250 nan 0.000 0.473 173 G N 3.764 112.261 108.800 -0.506 0.000 2.130 173 G HA2 -0.171 3.788 3.960 -0.002 0.000 0.151 173 G HA3 -0.171 3.788 3.960 -0.002 0.000 0.151 173 G C -0.967 173.842 174.900 -0.151 0.000 1.173 173 G CA -0.642 44.310 45.100 -0.247 0.000 1.278 173 G HN 0.545 nan 8.290 nan 0.000 0.479 174 N N 1.253 119.888 118.700 -0.108 0.000 2.703 174 N HA 0.322 5.061 4.740 -0.002 0.000 0.283 174 N C -0.898 174.569 175.510 -0.071 0.000 1.851 174 N CA -0.341 52.670 53.050 -0.065 0.000 0.826 174 N CB 1.108 39.581 38.487 -0.024 0.000 1.239 174 N HN 0.297 nan 8.380 nan 0.000 0.495 175 K N 1.066 121.398 120.400 -0.114 0.000 2.273 175 K HA 0.217 4.535 4.320 -0.002 0.000 0.287 175 K C -0.159 176.404 176.600 -0.061 0.000 1.089 175 K CA 0.005 56.234 56.287 -0.097 0.000 0.909 175 K CB 1.023 33.440 32.500 -0.139 0.000 1.123 175 K HN 0.333 nan 8.250 nan 0.000 0.473 176 E N 3.770 123.951 120.200 -0.032 0.000 2.151 176 E HA 0.256 4.605 4.350 -0.002 0.000 0.275 176 E C 0.134 176.732 176.600 -0.003 0.000 0.936 176 E CA -0.630 55.764 56.400 -0.009 0.000 0.777 176 E CB 1.903 31.603 29.700 -0.001 0.000 1.108 176 E HN 0.472 nan 8.360 nan 0.000 0.401 177 R N 2.860 123.364 120.500 0.007 0.000 2.869 177 R HA 0.562 4.900 4.340 -0.002 0.000 0.263 177 R C -1.321 174.992 176.300 0.022 0.000 1.066 177 R CA -0.876 55.232 56.100 0.014 0.000 0.960 177 R CB 1.019 31.325 30.300 0.011 0.000 1.221 177 R HN 0.370 nan 8.270 nan 0.000 0.474 178 L N 2.022 123.261 121.223 0.027 0.000 2.325 178 L HA 0.484 4.822 4.340 -0.002 0.000 0.281 178 L C -0.513 176.373 176.870 0.027 0.000 1.004 178 L CA -1.237 53.622 54.840 0.031 0.000 0.823 178 L CB 1.981 44.065 42.059 0.042 0.000 1.236 178 L HN 0.521 nan 8.230 nan 0.000 0.415 179 V N 4.233 124.165 119.914 0.029 0.000 2.378 179 V HA 0.562 4.680 4.120 -0.002 0.000 0.288 179 V C -2.343 173.771 176.094 0.033 0.000 1.016 179 V CA -2.173 60.144 62.300 0.028 0.000 0.840 179 V CB 1.595 33.433 31.823 0.025 0.000 0.994 179 V HN 0.497 nan 8.190 nan 0.000 0.431 180 P HA 0.062 nan 4.420 nan 0.000 0.263 180 P C 0.540 177.873 177.300 0.055 0.000 1.175 180 P CA 0.367 63.489 63.100 0.037 0.000 0.761 180 P CB 0.645 32.360 31.700 0.024 0.000 0.794 181 L N 1.510 122.773 121.223 0.067 0.000 2.354 181 L HA 0.299 4.638 4.340 -0.002 0.000 0.212 181 L C 1.384 178.316 176.870 0.105 0.000 1.091 181 L CA 0.913 55.806 54.840 0.089 0.000 0.828 181 L CB -0.851 41.268 42.059 0.101 0.000 0.973 181 L HN 0.723 nan 8.230 nan 0.000 0.461 182 G N 0.267 109.123 108.800 0.093 0.000 2.746 182 G HA2 -0.233 3.725 3.960 -0.002 0.000 0.685 182 G HA3 -0.233 3.725 3.960 -0.002 0.000 0.685 182 G C 0.114 175.080 174.900 0.110 0.000 1.350 182 G CA -0.134 45.026 45.100 0.099 0.000 0.837 182 G HN 0.077 nan 8.290 nan 0.000 0.564 183 E N -0.117 120.142 120.200 0.100 0.000 2.058 183 E HA -0.059 4.290 4.350 -0.002 0.000 0.194 183 E C 2.445 179.120 176.600 0.125 0.000 0.997 183 E CA 1.936 58.392 56.400 0.093 0.000 0.801 183 E CB -0.066 29.671 29.700 0.062 0.000 0.746 183 E HN 0.597 nan 8.360 nan 0.000 0.450 184 E N -0.712 119.576 120.200 0.147 0.000 2.106 184 E HA -0.118 4.231 4.350 -0.002 0.000 0.192 184 E C 1.897 178.702 176.600 0.341 0.000 0.984 184 E CA 0.870 57.394 56.400 0.206 0.000 0.806 184 E CB -0.026 29.808 29.700 0.224 0.000 0.750 184 E HN 0.252 nan 8.360 nan 0.000 0.458 185 A N 0.699 123.690 122.820 0.285 0.000 1.930 185 A HA -0.073 4.246 4.320 -0.002 0.000 0.215 185 A C 2.449 180.186 177.584 0.256 0.000 1.176 185 A CA 0.651 52.869 52.037 0.301 0.000 0.632 185 A CB -0.455 18.675 19.000 0.218 0.000 0.819 185 A HN 0.090 nan 8.150 nan 0.000 0.445 186 V N -1.055 118.970 119.914 0.186 0.000 2.255 186 V HA -0.314 3.805 4.120 -0.002 0.000 0.247 186 V C 2.318 178.471 176.094 0.098 0.000 1.051 186 V CA 2.308 64.687 62.300 0.132 0.000 1.018 186 V CB -0.986 30.897 31.823 0.099 0.000 0.641 186 V HN 0.735 nan 8.190 nan 0.000 0.445 187 Y N -0.361 119.918 120.300 -0.035 0.000 2.053 187 Y HA -0.327 4.223 4.550 -0.002 0.000 0.277 187 Y C 2.190 177.953 175.900 -0.229 0.000 1.159 187 Y CA 2.088 60.075 58.100 -0.188 0.000 1.125 187 Y CB -0.598 37.667 38.460 -0.324 0.000 0.969 187 Y HN 0.293 nan 8.280 nan 0.000 0.492 188 W N -0.491 120.921 121.300 0.186 0.000 2.338 188 W HA -0.226 4.433 4.660 -0.003 0.000 0.304 188 W C 2.265 178.816 176.519 0.054 0.000 1.212 188 W CA 0.758 58.151 57.345 0.080 0.000 1.264 188 W CB -0.702 28.833 29.460 0.126 0.000 1.142 188 W HN 0.146 nan 8.180 nan 0.000 0.512 189 L N 0.676 122.071 121.223 0.287 0.000 2.046 189 L HA -0.182 4.157 4.340 -0.002 0.000 0.208 189 L C 2.128 179.115 176.870 0.195 0.000 1.077 189 L CA 1.809 56.831 54.840 0.302 0.000 0.747 189 L CB -1.398 40.804 42.059 0.240 0.000 0.896 189 L HN 0.078 nan 8.230 nan 0.000 0.432 190 E N -1.373 118.837 120.200 0.017 0.000 2.023 190 E HA -0.230 4.119 4.350 -0.002 0.000 0.196 190 E C 1.953 178.484 176.600 -0.116 0.000 1.003 190 E CA 2.057 58.407 56.400 -0.084 0.000 0.809 190 E CB -0.090 29.502 29.700 -0.180 0.000 0.755 190 E HN 0.444 nan 8.360 nan 0.000 0.449 191 T N 0.157 114.558 114.554 -0.255 0.000 2.759 191 T HA -0.220 4.129 4.350 -0.002 0.000 0.269 191 T C 1.597 176.343 174.700 0.077 0.000 1.042 191 T CA 1.524 63.498 62.100 -0.210 0.000 1.140 191 T CB -0.428 68.216 68.868 -0.373 0.000 0.864 191 T HN 0.327 nan 8.240 nan 0.000 0.455 192 Y N 1.420 121.769 120.300 0.082 0.000 2.293 192 Y HA 0.061 4.610 4.550 -0.002 0.000 0.291 192 Y C 1.798 177.781 175.900 0.138 0.000 1.137 192 Y CA 0.823 59.027 58.100 0.174 0.000 1.202 192 Y CB -0.468 38.137 38.460 0.242 0.000 0.990 192 Y HN 0.127 nan 8.280 nan 0.000 0.537 193 L N -0.069 121.083 121.223 -0.118 0.000 2.217 193 L HA -0.093 4.245 4.340 -0.002 0.000 0.211 193 L C 2.426 179.200 176.870 -0.161 0.000 1.107 193 L CA 0.921 55.598 54.840 -0.272 0.000 0.783 193 L CB -0.378 41.598 42.059 -0.139 0.000 0.919 193 L HN 0.126 nan 8.230 nan 0.000 0.442 194 E N -0.436 119.745 120.200 -0.031 0.000 2.021 194 E HA -0.139 4.210 4.350 -0.002 0.000 0.189 194 E C 1.541 178.292 176.600 0.251 0.000 0.980 194 E CA 1.353 57.805 56.400 0.087 0.000 0.803 194 E CB -0.039 29.742 29.700 0.136 0.000 0.766 194 E HN 0.456 nan 8.360 nan 0.000 0.449 195 H N -1.439 117.702 119.070 0.119 0.000 2.520 195 H HA 0.316 4.871 4.556 -0.002 0.000 0.284 195 H C 1.111 176.670 175.328 0.385 0.000 1.037 195 H CA 0.613 56.833 56.048 0.287 0.000 1.168 195 H CB 0.719 30.593 29.762 0.186 0.000 1.497 195 H HN 0.197 nan 8.280 nan 0.000 0.547 196 G N -0.865 108.145 108.800 0.350 0.000 2.619 196 G HA2 -0.040 3.918 3.960 -0.002 0.000 0.201 196 G HA3 -0.040 3.918 3.960 -0.002 0.000 0.201 196 G C 1.567 176.585 174.900 0.198 0.000 1.188 196 G CA -0.122 45.194 45.100 0.360 0.000 0.663 196 G HN 0.192 nan 8.290 nan 0.000 0.757 197 R N 1.091 121.438 120.500 -0.255 0.000 2.083 197 R HA -0.052 4.287 4.340 -0.002 0.000 0.237 197 R C -0.390 175.850 176.300 -0.099 0.000 1.137 197 R CA 2.082 58.040 56.100 -0.238 0.000 0.951 197 R CB -0.785 29.175 30.300 -0.566 0.000 0.851 197 R HN 0.265 nan 8.270 nan 0.000 0.434 198 P HA -0.153 nan 4.420 nan 0.000 0.216 198 P C 0.200 177.286 177.300 -0.357 0.000 1.150 198 P CA 1.395 64.295 63.100 -0.333 0.000 0.837 198 P CB -0.194 31.193 31.700 -0.522 0.000 0.786 199 W N -1.005 120.281 121.300 -0.023 0.000 2.584 199 W HA 0.072 4.732 4.660 -0.001 0.000 0.264 199 W C 1.885 178.420 176.519 0.027 0.000 1.264 199 W CA 0.082 57.427 57.345 0.000 0.000 1.306 199 W CB -0.835 28.628 29.460 0.005 0.000 1.110 199 W HN -0.122 nan 8.180 nan 0.000 0.606 200 L N -0.344 121.013 121.223 0.224 0.000 2.240 200 L HA -0.067 4.272 4.340 -0.002 0.000 0.211 200 L C 2.042 178.972 176.870 0.099 0.000 1.106 200 L CA 0.762 55.704 54.840 0.170 0.000 0.793 200 L CB -0.540 41.636 42.059 0.195 0.000 0.927 200 L HN 0.060 nan 8.230 nan 0.000 0.446 201 L N -1.095 120.152 121.223 0.040 0.000 2.298 201 L HA 0.073 4.412 4.340 -0.002 0.000 0.209 201 L C 0.280 177.144 176.870 -0.009 0.000 1.084 201 L CA -0.023 54.821 54.840 0.005 0.000 0.816 201 L CB -0.225 41.815 42.059 -0.033 0.000 0.967 201 L HN 0.338 nan 8.230 nan 0.000 0.460 202 N N 1.308 119.987 118.700 -0.035 0.000 2.669 202 N HA -0.202 4.536 4.740 -0.002 0.000 0.266 202 N C 1.045 176.520 175.510 -0.059 0.000 1.024 202 N CA 0.944 53.965 53.050 -0.048 0.000 0.766 202 N CB -1.586 36.910 38.487 0.015 0.000 0.898 202 N HN 0.579 nan 8.380 nan 0.000 0.548 203 G N -1.774 106.970 108.800 -0.093 0.000 2.244 203 G HA2 -0.353 3.606 3.960 -0.002 0.000 0.274 203 G HA3 -0.353 3.606 3.960 -0.002 0.000 0.274 203 G C 0.257 175.130 174.900 -0.046 0.000 1.002 203 G CA 0.574 45.629 45.100 -0.074 0.000 0.740 203 G HN 0.530 nan 8.290 nan 0.000 0.516 204 V N 0.551 120.446 119.914 -0.032 0.000 2.461 204 V HA 0.538 4.657 4.120 -0.002 0.000 0.275 204 V C 0.840 176.922 176.094 -0.021 0.000 1.047 204 V CA 0.241 62.531 62.300 -0.017 0.000 0.955 204 V CB 1.660 33.482 31.823 -0.001 0.000 0.988 204 V HN 0.359 nan 8.190 nan 0.000 0.471 205 S N 5.379 121.068 115.700 -0.020 0.000 2.508 205 S HA 0.798 5.267 4.470 -0.002 0.000 0.284 205 S C -0.587 174.005 174.600 -0.013 0.000 1.192 205 S CA -0.502 57.685 58.200 -0.023 0.000 1.070 205 S CB 0.420 63.603 63.200 -0.027 0.000 1.004 205 S HN 0.575 nan 8.310 nan 0.000 0.493 206 I N 1.406 121.967 120.570 -0.014 0.000 2.827 206 I HA 0.479 4.647 4.170 -0.002 0.000 0.298 206 I C 0.234 176.342 176.117 -0.015 0.000 1.235 206 I CA -0.808 60.488 61.300 -0.006 0.000 1.021 206 I CB 1.736 39.741 38.000 0.007 0.000 1.259 206 I HN 0.471 nan 8.210 nan 0.000 0.427 207 D N 2.693 123.085 120.400 -0.013 0.000 2.347 207 D HA -0.009 4.629 4.640 -0.002 0.000 0.213 207 D C 0.660 176.943 176.300 -0.028 0.000 0.985 207 D CA 0.253 54.239 54.000 -0.022 0.000 0.879 207 D CB 0.004 40.794 40.800 -0.017 0.000 0.919 207 D HN 0.305 nan 8.370 nan 0.000 0.526 208 V N 1.926 121.831 119.914 -0.014 0.000 2.584 208 V HA -0.144 3.975 4.120 -0.002 0.000 0.303 208 V C 1.651 177.717 176.094 -0.047 0.000 1.035 208 V CA 0.056 62.349 62.300 -0.012 0.000 1.172 208 V CB 0.629 32.467 31.823 0.025 0.000 0.896 208 V HN 0.172 nan 8.190 nan 0.000 0.486 209 L N 6.733 127.878 121.223 -0.132 0.000 2.156 209 L HA 0.156 4.494 4.340 -0.002 0.000 0.208 209 L C 0.549 177.211 176.870 -0.347 0.000 1.095 209 L CA 1.743 56.400 54.840 -0.306 0.000 0.770 209 L CB -0.034 41.729 42.059 -0.492 0.000 0.914 209 L HN 0.541 nan 8.230 nan 0.000 0.439 210 F N 1.695 121.707 119.950 0.103 0.000 2.686 210 F HA 0.478 5.004 4.527 -0.002 0.000 0.365 210 F C -2.273 173.576 175.800 0.083 0.000 1.196 210 F CA -2.825 55.229 58.000 0.091 0.000 1.198 210 F CB 0.156 39.105 39.000 -0.084 0.000 1.454 210 F HN -0.047 nan 8.300 nan 0.000 0.539 211 P HA 0.224 nan 4.420 nan 0.000 0.276 211 P C 0.083 177.496 177.300 0.189 0.000 1.252 211 P CA -0.279 62.929 63.100 0.180 0.000 0.802 211 P CB 1.448 33.228 31.700 0.133 0.000 1.035 212 S N 0.253 116.040 115.700 0.146 0.000 2.596 212 S HA 0.008 4.477 4.470 -0.002 0.000 0.260 212 S C 1.299 175.977 174.600 0.129 0.000 1.336 212 S CA -0.230 58.052 58.200 0.136 0.000 0.993 212 S CB 0.024 63.288 63.200 0.106 0.000 0.923 212 S HN 0.533 nan 8.310 nan 0.000 0.567 213 Q N -0.059 119.811 119.800 0.116 0.000 2.437 213 Q HA -0.055 4.284 4.340 -0.002 0.000 0.210 213 Q C 1.626 177.677 176.000 0.085 0.000 0.972 213 Q CA 0.893 56.759 55.803 0.106 0.000 0.903 213 Q CB -0.057 28.736 28.738 0.091 0.000 0.967 213 Q HN 0.805 nan 8.270 nan 0.000 0.486 214 R N -0.850 119.695 120.500 0.075 0.000 2.586 214 R HA 0.333 4.671 4.340 -0.002 0.000 0.306 214 R C 0.199 176.534 176.300 0.059 0.000 1.079 214 R CA 0.659 56.795 56.100 0.060 0.000 1.083 214 R CB -0.092 30.238 30.300 0.050 0.000 1.306 214 R HN 0.039 nan 8.270 nan 0.000 0.567 215 A N 0.899 123.761 122.820 0.070 0.000 2.560 215 A HA -0.253 4.065 4.320 -0.002 0.000 0.299 215 A C -0.235 177.383 177.584 0.056 0.000 1.484 215 A CA 1.707 53.783 52.037 0.065 0.000 0.749 215 A CB -1.744 17.285 19.000 0.047 0.000 1.072 215 A HN 0.825 nan 8.150 nan 0.000 0.426 216 Q N -1.369 118.470 119.800 0.065 0.000 2.587 216 Q HA 0.665 5.003 4.340 -0.002 0.000 0.293 216 Q C -0.090 175.951 176.000 0.068 0.000 1.083 216 Q CA -0.987 54.849 55.803 0.056 0.000 0.792 216 Q CB 0.654 29.421 28.738 0.047 0.000 1.484 216 Q HN 0.562 nan 8.270 nan 0.000 0.446 217 Q N 1.471 121.305 119.800 0.057 0.000 2.300 217 Q HA 0.192 4.531 4.340 -0.002 0.000 0.280 217 Q C -0.485 175.559 176.000 0.074 0.000 1.033 217 Q CA -0.098 55.743 55.803 0.063 0.000 0.903 217 Q CB 0.688 29.453 28.738 0.045 0.000 1.195 217 Q HN 0.657 nan 8.270 nan 0.000 0.386 218 M N 2.626 122.281 119.600 0.092 0.000 2.368 218 M HA 0.505 4.984 4.480 -0.002 0.000 0.311 218 M C -0.503 175.850 176.300 0.088 0.000 1.168 218 M CA -0.426 54.936 55.300 0.105 0.000 1.044 218 M CB 1.533 34.216 32.600 0.137 0.000 1.506 218 M HN 0.712 nan 8.290 nan 0.000 0.475 219 T N -1.167 113.444 114.554 0.094 0.000 2.922 219 T HA 0.386 4.735 4.350 -0.002 0.000 0.281 219 T C 0.918 175.680 174.700 0.104 0.000 1.005 219 T CA -0.833 61.311 62.100 0.074 0.000 0.982 219 T CB 1.394 70.293 68.868 0.052 0.000 1.158 219 T HN 0.910 nan 8.240 nan 0.000 0.566 220 R N -0.025 120.519 120.500 0.073 0.000 2.096 220 R HA -0.198 4.141 4.340 -0.002 0.000 0.240 220 R C 2.425 178.799 176.300 0.122 0.000 1.139 220 R CA 2.256 58.415 56.100 0.098 0.000 0.952 220 R CB -0.504 29.810 30.300 0.024 0.000 0.854 220 R HN 0.885 nan 8.270 nan 0.000 0.436 221 Q N -0.245 119.577 119.800 0.036 0.000 2.079 221 Q HA -0.127 4.211 4.340 -0.002 0.000 0.200 221 Q C 1.838 177.735 176.000 -0.173 0.000 0.974 221 Q CA 2.099 57.865 55.803 -0.061 0.000 0.840 221 Q CB -0.054 28.658 28.738 -0.043 0.000 0.898 221 Q HN 0.507 nan 8.270 nan 0.000 0.430 222 T N -1.865 112.703 114.554 0.022 0.000 2.915 222 T HA -0.128 4.220 4.350 -0.002 0.000 0.269 222 T C 1.384 176.184 174.700 0.167 0.000 1.071 222 T CA 0.851 63.028 62.100 0.128 0.000 1.132 222 T CB -0.345 68.626 68.868 0.172 0.000 0.878 222 T HN 0.360 nan 8.240 nan 0.000 0.479 223 F N -0.272 119.699 119.950 0.034 0.000 2.569 223 F HA 0.316 4.842 4.527 -0.002 0.000 0.295 223 F C 1.952 177.796 175.800 0.074 0.000 1.115 223 F CA -0.713 57.319 58.000 0.054 0.000 1.450 223 F CB -0.175 38.857 39.000 0.053 0.000 1.107 223 F HN 0.235 nan 8.300 nan 0.000 0.563 224 W N 0.649 121.867 121.300 -0.136 0.000 2.467 224 W HA -0.163 4.496 4.660 -0.003 0.000 0.275 224 W C 1.834 178.212 176.519 -0.234 0.000 1.239 224 W CA 1.354 58.574 57.345 -0.209 0.000 1.266 224 W CB -0.353 29.026 29.460 -0.135 0.000 1.112 224 W HN 0.105 nan 8.180 nan 0.000 0.576 225 H N 0.694 119.711 119.070 -0.089 0.000 2.319 225 H HA -0.147 4.408 4.556 -0.002 0.000 0.297 225 H C 2.295 177.419 175.328 -0.340 0.000 1.097 225 H CA 1.777 57.719 56.048 -0.177 0.000 1.285 225 H CB -0.439 29.271 29.762 -0.087 0.000 1.368 225 H HN 0.059 nan 8.280 nan 0.000 0.495 226 R N 0.520 120.837 120.500 -0.305 0.000 2.081 226 R HA -0.061 4.278 4.340 -0.002 0.000 0.235 226 R C 2.666 178.606 176.300 -0.600 0.000 1.131 226 R CA 0.706 56.499 56.100 -0.511 0.000 0.960 226 R CB -0.862 29.151 30.300 -0.479 0.000 0.856 226 R HN 0.377 nan 8.270 nan 0.000 0.436 227 I N 1.556 121.715 120.570 -0.685 0.000 2.226 227 I HA -0.266 3.903 4.170 -0.002 0.000 0.245 227 I C 2.219 177.984 176.117 -0.587 0.000 1.100 227 I CA 1.343 62.262 61.300 -0.636 0.000 1.374 227 I CB -0.261 37.184 38.000 -0.924 0.000 1.057 227 I HN 0.097 nan 8.210 nan 0.000 0.413 228 K N 0.069 120.095 120.400 -0.624 0.000 2.026 228 K HA -0.263 4.056 4.320 -0.002 0.000 0.208 228 K C 2.025 178.451 176.600 -0.291 0.000 1.048 228 K CA 1.924 57.963 56.287 -0.413 0.000 0.929 228 K CB -1.038 31.302 32.500 -0.267 0.000 0.713 228 K HN 0.470 nan 8.250 nan 0.000 0.439 229 H N 0.318 119.131 119.070 -0.427 0.000 2.319 229 H HA -0.180 4.375 4.556 -0.002 0.000 0.299 229 H C 1.848 176.896 175.328 -0.467 0.000 1.092 229 H CA 2.000 57.774 56.048 -0.456 0.000 1.302 229 H CB -0.171 29.255 29.762 -0.560 0.000 1.373 229 H HN 0.173 nan 8.280 nan 0.000 0.497 230 Y N 0.110 120.355 120.300 -0.092 0.000 2.274 230 Y HA -0.078 4.470 4.550 -0.002 0.000 0.290 230 Y C 2.792 178.570 175.900 -0.203 0.000 1.145 230 Y CA 0.849 58.856 58.100 -0.155 0.000 1.203 230 Y CB -0.949 37.441 38.460 -0.118 0.000 0.984 230 Y HN 0.434 nan 8.280 nan 0.000 0.533 231 A N -0.140 122.597 122.820 -0.139 0.000 1.873 231 A HA -0.117 4.202 4.320 -0.002 0.000 0.215 231 A C 2.458 179.962 177.584 -0.133 0.000 1.186 231 A CA 1.759 53.712 52.037 -0.140 0.000 0.616 231 A CB -1.221 17.661 19.000 -0.197 0.000 0.823 231 A HN 0.217 nan 8.150 nan 0.000 0.442 232 V N 0.344 120.152 119.914 -0.177 0.000 2.252 232 V HA -0.324 3.795 4.120 -0.002 0.000 0.249 232 V C 2.593 178.589 176.094 -0.163 0.000 1.056 232 V CA 2.309 64.508 62.300 -0.168 0.000 1.022 232 V CB -0.869 30.834 31.823 -0.201 0.000 0.641 232 V HN 0.591 nan 8.190 nan 0.000 0.445 233 L N 0.119 121.216 121.223 -0.210 0.000 2.191 233 L HA -0.100 4.239 4.340 -0.002 0.000 0.212 233 L C 2.359 179.174 176.870 -0.091 0.000 1.103 233 L CA 1.419 56.166 54.840 -0.155 0.000 0.769 233 L CB -0.663 41.298 42.059 -0.162 0.000 0.908 233 L HN 0.345 nan 8.230 nan 0.000 0.438 234 A N -0.301 122.473 122.820 -0.077 0.000 2.238 234 A HA 0.317 4.636 4.320 -0.002 0.000 0.208 234 A C 1.772 179.327 177.584 -0.049 0.000 1.177 234 A CA 0.651 52.655 52.037 -0.055 0.000 0.804 234 A CB -0.611 18.361 19.000 -0.045 0.000 0.823 234 A HN 0.514 nan 8.150 nan 0.000 0.482 235 G N -0.851 107.914 108.800 -0.058 0.000 2.143 235 G HA2 -0.242 3.717 3.960 -0.002 0.000 0.248 235 G HA3 -0.242 3.717 3.960 -0.002 0.000 0.248 235 G C 0.110 174.986 174.900 -0.041 0.000 0.991 235 G CA 0.371 45.443 45.100 -0.047 0.000 0.689 235 G HN 0.478 nan 8.290 nan 0.000 0.522 236 I N 0.916 121.456 120.570 -0.050 0.000 2.519 236 I HA 0.192 4.361 4.170 -0.002 0.000 0.287 236 I C 0.604 176.693 176.117 -0.048 0.000 1.047 236 I CA -0.612 60.662 61.300 -0.044 0.000 1.381 236 I CB 0.834 38.802 38.000 -0.054 0.000 1.417 236 I HN 0.044 nan 8.210 nan 0.000 0.540 237 D N 4.263 124.645 120.400 -0.031 0.000 2.368 237 D HA -0.062 4.577 4.640 -0.002 0.000 0.268 237 D C 1.257 177.539 176.300 -0.031 0.000 1.298 237 D CA 0.301 54.285 54.000 -0.025 0.000 0.938 237 D CB 0.879 41.674 40.800 -0.008 0.000 1.101 237 D HN 0.618 nan 8.370 nan 0.000 0.509 238 S N 3.365 119.036 115.700 -0.050 0.000 2.383 238 S HA -0.167 4.302 4.470 -0.002 0.000 0.227 238 S C 1.403 175.998 174.600 -0.009 0.000 1.026 238 S CA 0.973 59.132 58.200 -0.069 0.000 0.981 238 S CB -0.131 63.007 63.200 -0.104 0.000 0.818 238 S HN 0.579 nan 8.310 nan 0.000 0.472 239 E N 0.343 120.553 120.200 0.016 0.000 2.435 239 E HA 0.129 4.478 4.350 -0.002 0.000 0.195 239 E C 1.715 178.360 176.600 0.076 0.000 1.029 239 E CA 0.363 56.798 56.400 0.058 0.000 0.865 239 E CB 0.124 29.848 29.700 0.040 0.000 0.833 239 E HN 0.529 nan 8.360 nan 0.000 0.510 240 K N 0.195 120.629 120.400 0.057 0.000 2.353 240 K HA 0.086 4.405 4.320 -0.002 0.000 0.195 240 K C 0.094 176.731 176.600 0.063 0.000 1.031 240 K CA -0.325 55.995 56.287 0.055 0.000 1.079 240 K CB 0.477 32.996 32.500 0.031 0.000 0.857 240 K HN -0.007 nan 8.250 nan 0.000 0.535 241 L N 2.053 123.332 121.223 0.093 0.000 2.453 241 L HA 0.030 4.369 4.340 -0.002 0.000 0.272 241 L C 0.011 177.041 176.870 0.265 0.000 1.182 241 L CA 0.453 55.372 54.840 0.132 0.000 0.858 241 L CB 0.781 42.902 42.059 0.103 0.000 1.120 241 L HN 0.043 nan 8.230 nan 0.000 0.474 242 S N 4.219 119.957 115.700 0.063 0.000 2.607 242 S HA 0.674 5.142 4.470 -0.002 0.000 0.303 242 S C -2.107 172.387 174.600 -0.177 0.000 1.086 242 S CA -1.242 56.862 58.200 -0.159 0.000 0.995 242 S CB 1.589 64.490 63.200 -0.498 0.000 1.084 242 S HN 0.519 nan 8.310 nan 0.000 0.507 243 P HA -0.202 nan 4.420 nan 0.000 0.216 243 P C 1.353 178.621 177.300 -0.053 0.000 1.150 243 P CA 1.654 64.597 63.100 -0.263 0.000 0.843 243 P CB -0.342 31.140 31.700 -0.364 0.000 0.787 244 H N -1.302 117.741 119.070 -0.044 0.000 2.470 244 H HA 0.042 4.597 4.556 -0.002 0.000 0.289 244 H C 1.852 177.191 175.328 0.019 0.000 1.033 244 H CA 1.393 57.437 56.048 -0.007 0.000 1.331 244 H CB -1.243 28.499 29.762 -0.034 0.000 1.414 244 H HN 0.120 nan 8.280 nan 0.000 0.545 245 V N 0.319 120.080 119.914 -0.254 0.000 2.788 245 V HA -0.081 4.038 4.120 -0.002 0.000 0.251 245 V C 2.319 178.386 176.094 -0.045 0.000 1.068 245 V CA 0.751 63.003 62.300 -0.080 0.000 1.090 245 V CB -0.731 31.028 31.823 -0.107 0.000 0.710 245 V HN 0.206 nan 8.190 nan 0.000 0.467 246 L N 1.140 122.310 121.223 -0.089 0.000 1.994 246 L HA -0.058 4.281 4.340 -0.002 0.000 0.208 246 L C 2.749 179.424 176.870 -0.324 0.000 1.071 246 L CA 2.638 57.322 54.840 -0.261 0.000 0.745 246 L CB -1.048 40.892 42.059 -0.199 0.000 0.892 246 L HN 0.399 nan 8.230 nan 0.000 0.431 247 R N -1.942 118.515 120.500 -0.072 0.000 2.081 247 R HA -0.240 4.099 4.340 -0.002 0.000 0.235 247 R C 2.445 178.853 176.300 0.180 0.000 1.131 247 R CA 1.694 57.852 56.100 0.097 0.000 0.960 247 R CB -0.363 30.039 30.300 0.169 0.000 0.856 247 R HN 0.541 nan 8.270 nan 0.000 0.436 248 H N -0.335 118.775 119.070 0.068 0.000 2.423 248 H HA 0.028 4.583 4.556 -0.002 0.000 0.297 248 H C 1.672 177.033 175.328 0.055 0.000 1.075 248 H CA 1.756 57.836 56.048 0.053 0.000 1.342 248 H CB 0.003 29.773 29.762 0.014 0.000 1.395 248 H HN 0.366 nan 8.280 nan 0.000 0.530 249 A N -0.055 122.805 122.820 0.067 0.000 1.930 249 A HA -0.101 4.217 4.320 -0.002 0.000 0.217 249 A C 1.930 179.647 177.584 0.222 0.000 1.175 249 A CA 1.193 53.282 52.037 0.087 0.000 0.627 249 A CB -0.789 18.254 19.000 0.073 0.000 0.815 249 A HN 0.397 nan 8.150 nan 0.000 0.443 250 F N 0.327 120.344 119.950 0.112 0.000 2.102 250 F HA -0.113 4.413 4.527 -0.002 0.000 0.298 250 F C 2.893 178.638 175.800 -0.092 0.000 1.105 250 F CA 0.393 58.471 58.000 0.129 0.000 1.239 250 F CB -1.343 37.786 39.000 0.215 0.000 0.991 250 F HN 0.286 nan 8.300 nan 0.000 0.474 251 A N -0.730 122.117 122.820 0.044 0.000 1.940 251 A HA -0.215 4.104 4.320 -0.002 0.000 0.219 251 A C 2.326 179.684 177.584 -0.377 0.000 1.176 251 A CA 2.405 54.152 52.037 -0.484 0.000 0.631 251 A CB -1.299 17.269 19.000 -0.721 0.000 0.814 251 A HN 0.373 nan 8.150 nan 0.000 0.446 252 T N -1.935 112.459 114.554 -0.265 0.000 2.812 252 T HA -0.092 4.257 4.350 -0.002 0.000 0.264 252 T C 1.915 176.608 174.700 -0.011 0.000 1.042 252 T CA 1.217 63.213 62.100 -0.172 0.000 1.140 252 T CB -0.380 68.370 68.868 -0.195 0.000 0.870 252 T HN 0.649 nan 8.240 nan 0.000 0.445 253 H N 1.019 120.106 119.070 0.028 0.000 2.326 253 H HA 0.010 4.564 4.556 -0.002 0.000 0.301 253 H C 2.362 177.775 175.328 0.142 0.000 1.081 253 H CA 1.091 57.228 56.048 0.148 0.000 1.334 253 H CB -0.442 29.484 29.762 0.274 0.000 1.385 253 H HN 0.201 nan 8.280 nan 0.000 0.504 254 L N 1.092 122.359 121.223 0.073 0.000 2.012 254 L HA -0.184 4.154 4.340 -0.002 0.000 0.210 254 L C 2.522 179.387 176.870 -0.008 0.000 1.073 254 L CA 1.579 56.361 54.840 -0.097 0.000 0.748 254 L CB -0.990 40.781 42.059 -0.480 0.000 0.891 254 L HN 0.310 nan 8.230 nan 0.000 0.431 255 L N 0.583 121.753 121.223 -0.089 0.000 2.131 255 L HA -0.188 4.150 4.340 -0.002 0.000 0.210 255 L C 2.046 178.898 176.870 -0.031 0.000 1.092 255 L CA 1.847 56.639 54.840 -0.079 0.000 0.759 255 L CB -0.899 41.078 42.059 -0.137 0.000 0.903 255 L HN 0.353 nan 8.230 nan 0.000 0.435 256 N N -2.468 116.227 118.700 -0.009 0.000 2.412 256 N HA -0.041 4.698 4.740 -0.002 0.000 0.184 256 N C 0.817 176.279 175.510 -0.081 0.000 1.101 256 N CA 0.336 53.364 53.050 -0.037 0.000 0.881 256 N CB 0.199 38.674 38.487 -0.019 0.000 0.969 256 N HN 0.555 nan 8.380 nan 0.000 0.459 257 H N -1.632 117.396 119.070 -0.070 0.000 3.329 257 H HA 0.090 4.645 4.556 -0.002 0.000 0.234 257 H C 0.947 176.311 175.328 0.059 0.000 0.957 257 H CA -0.119 55.918 56.048 -0.018 0.000 1.066 257 H CB 0.510 30.259 29.762 -0.022 0.000 1.435 257 H HN 0.019 nan 8.280 nan 0.000 0.513 258 G N 0.598 109.524 108.800 0.211 0.000 2.464 258 G HA2 0.115 4.073 3.960 -0.002 0.000 0.231 258 G HA3 0.115 4.073 3.960 -0.002 0.000 0.231 258 G C 0.977 175.941 174.900 0.105 0.000 1.267 258 G CA 0.572 45.771 45.100 0.166 0.000 0.863 258 G HN 0.392 nan 8.290 nan 0.000 0.559 259 A N 1.021 123.900 122.820 0.098 0.000 1.887 259 A HA 0.047 4.366 4.320 -0.002 0.000 0.212 259 A C 2.072 179.686 177.584 0.050 0.000 1.198 259 A CA 1.536 53.613 52.037 0.066 0.000 0.628 259 A CB -0.167 18.872 19.000 0.064 0.000 0.847 259 A HN 0.722 nan 8.150 nan 0.000 0.449 260 D N 0.723 121.158 120.400 0.057 0.000 2.264 260 D HA -0.104 4.534 4.640 -0.002 0.000 0.208 260 D C 0.672 176.997 176.300 0.041 0.000 0.966 260 D CA 1.119 55.148 54.000 0.048 0.000 0.864 260 D CB -0.351 40.484 40.800 0.057 0.000 0.933 260 D HN 0.464 nan 8.370 nan 0.000 0.499 261 L N -1.088 120.161 121.223 0.043 0.000 3.047 261 L HA 0.425 4.763 4.340 -0.002 0.000 0.242 261 L C 1.565 178.452 176.870 0.029 0.000 1.315 261 L CA -1.146 53.717 54.840 0.038 0.000 1.042 261 L CB 0.185 42.270 42.059 0.043 0.000 1.420 261 L HN -0.270 nan 8.230 nan 0.000 0.517 262 R N 0.715 121.230 120.500 0.025 0.000 2.292 262 R HA -0.177 4.162 4.340 -0.002 0.000 0.223 262 R C 0.800 177.108 176.300 0.014 0.000 1.088 262 R CA 2.086 58.196 56.100 0.016 0.000 0.849 262 R CB -1.508 28.801 30.300 0.015 0.000 0.852 262 R HN 0.441 nan 8.270 nan 0.000 0.424 263 V N 0.010 119.935 119.914 0.018 0.000 2.306 263 V HA 0.286 4.405 4.120 -0.002 0.000 0.286 263 V C 1.030 177.146 176.094 0.036 0.000 1.404 263 V CA -0.194 62.118 62.300 0.020 0.000 1.467 263 V CB 0.837 32.671 31.823 0.017 0.000 1.459 263 V HN 0.404 nan 8.190 nan 0.000 0.518 264 V N 0.683 120.622 119.914 0.042 0.000 3.660 264 V HA 0.158 4.277 4.120 -0.002 0.000 0.276 264 V C 1.724 177.842 176.094 0.040 0.000 1.317 264 V CA 1.355 63.701 62.300 0.077 0.000 1.097 264 V CB 0.498 32.386 31.823 0.108 0.000 0.863 264 V HN 0.714 nan 8.190 nan 0.000 0.438 265 Q N -0.357 119.450 119.800 0.012 0.000 2.398 265 Q HA 0.226 4.564 4.340 -0.002 0.000 0.204 265 Q C 1.617 177.614 176.000 -0.005 0.000 0.932 265 Q CA 0.539 56.335 55.803 -0.011 0.000 0.916 265 Q CB 0.185 28.910 28.738 -0.022 0.000 1.024 265 Q HN 0.655 nan 8.270 nan 0.000 0.504 266 M N 0.610 120.216 119.600 0.009 0.000 2.756 266 M HA 0.209 4.688 4.480 -0.002 0.000 0.320 266 M C -0.754 175.561 176.300 0.025 0.000 1.245 266 M CA 0.118 55.425 55.300 0.011 0.000 0.972 266 M CB 0.628 33.233 32.600 0.009 0.000 1.327 266 M HN 0.207 nan 8.290 nan 0.000 0.505 267 L N -0.073 121.173 121.223 0.038 0.000 4.061 267 L HA 0.372 4.710 4.340 -0.002 0.000 0.403 267 L C -0.817 176.106 176.870 0.087 0.000 1.233 267 L CA 0.155 55.036 54.840 0.068 0.000 1.323 267 L CB 1.014 43.125 42.059 0.087 0.000 1.460 267 L HN 0.371 nan 8.230 nan 0.000 0.601 272 D N 2.770 123.148 120.400 -0.037 0.000 2.639 272 D HA 0.303 4.942 4.640 -0.002 0.000 0.233 272 D C -0.115 176.171 176.300 -0.025 0.000 1.161 272 D CA -0.267 53.711 54.000 -0.037 0.000 1.003 272 D CB -0.109 40.652 40.800 -0.065 0.000 1.034 272 D HN 0.319 nan 8.370 nan 0.000 0.514 273 L N 1.716 122.936 121.223 -0.006 0.000 2.601 273 L HA -0.021 4.318 4.340 -0.002 0.000 0.277 273 L C 0.879 177.812 176.870 0.105 0.000 1.219 273 L CA 0.737 55.582 54.840 0.010 0.000 0.915 273 L CB 0.021 42.065 42.059 -0.025 0.000 1.160 273 L HN 0.251 nan 8.230 nan 0.000 0.494 274 S N 2.248 118.007 115.700 0.099 0.000 2.578 274 S HA 0.313 4.782 4.470 -0.002 0.000 0.283 274 S C 1.361 176.053 174.600 0.152 0.000 1.195 274 S CA -0.316 57.980 58.200 0.161 0.000 1.050 274 S CB 1.182 64.510 63.200 0.213 0.000 1.012 274 S HN 0.738 nan 8.310 nan 0.000 0.511 275 T N 3.721 118.410 114.554 0.224 0.000 2.570 275 T HA -0.145 4.204 4.350 -0.002 0.000 0.266 275 T C 1.775 176.569 174.700 0.157 0.000 1.071 275 T CA 2.450 64.659 62.100 0.181 0.000 1.172 275 T CB -1.104 67.923 68.868 0.264 0.000 0.864 275 T HN 0.777 nan 8.240 nan 0.000 0.421 276 T N 2.135 116.799 114.554 0.184 0.000 2.881 276 T HA -0.156 4.193 4.350 -0.002 0.000 0.270 276 T C 2.197 177.002 174.700 0.176 0.000 1.068 276 T CA 1.633 63.858 62.100 0.208 0.000 1.131 276 T CB -0.349 68.630 68.868 0.185 0.000 0.871 276 T HN 0.708 nan 8.240 nan 0.000 0.479 277 Q N 0.676 120.556 119.800 0.132 0.000 2.123 277 Q HA 0.021 4.360 4.340 -0.002 0.000 0.199 277 Q C 2.196 178.228 176.000 0.054 0.000 0.966 277 Q CA 1.246 57.122 55.803 0.121 0.000 0.845 277 Q CB -0.445 28.352 28.738 0.097 0.000 0.907 277 Q HN 0.443 nan 8.270 nan 0.000 0.439 278 I N -0.082 120.458 120.570 -0.050 0.000 2.142 278 I HA -0.251 3.918 4.170 -0.002 0.000 0.240 278 I C 1.739 177.791 176.117 -0.109 0.000 1.078 278 I CA 1.372 62.565 61.300 -0.179 0.000 1.343 278 I CB -0.418 37.371 38.000 -0.352 0.000 1.046 278 I HN 0.250 nan 8.210 nan 0.000 0.405 279 Y N 0.865 121.198 120.300 0.054 0.000 2.497 279 Y HA -0.142 4.407 4.550 -0.002 0.000 0.292 279 Y C 2.777 178.729 175.900 0.086 0.000 1.137 279 Y CA 1.020 59.155 58.100 0.059 0.000 1.285 279 Y CB -0.903 37.591 38.460 0.056 0.000 0.991 279 Y HN 0.116 nan 8.280 nan 0.000 0.556 280 T N -1.630 113.077 114.554 0.254 0.000 2.809 280 T HA -0.119 4.230 4.350 -0.002 0.000 0.260 280 T C 1.687 176.493 174.700 0.176 0.000 1.039 280 T CA 1.078 63.298 62.100 0.200 0.000 1.141 280 T CB -0.242 68.741 68.868 0.192 0.000 0.869 280 T HN 0.466 nan 8.240 nan 0.000 0.437 281 H N 0.223 119.324 119.070 0.052 0.000 2.319 281 H HA -0.083 4.471 4.556 -0.002 0.000 0.297 281 H C 2.407 177.753 175.328 0.030 0.000 1.097 281 H CA 1.565 57.631 56.048 0.030 0.000 1.285 281 H CB -0.270 29.498 29.762 0.010 0.000 1.368 281 H HN 0.132 nan 8.280 nan 0.000 0.495 282 V N 1.035 121.056 119.914 0.178 0.000 2.255 282 V HA -0.302 3.817 4.120 -0.002 0.000 0.247 282 V C 2.844 178.999 176.094 0.101 0.000 1.051 282 V CA 1.749 64.123 62.300 0.122 0.000 1.018 282 V CB -0.996 30.906 31.823 0.132 0.000 0.641 282 V HN 0.513 nan 8.190 nan 0.000 0.445 283 A N -0.741 122.148 122.820 0.115 0.000 1.908 283 A HA -0.258 4.061 4.320 -0.002 0.000 0.218 283 A C 2.373 179.965 177.584 0.014 0.000 1.181 283 A CA 2.640 54.717 52.037 0.066 0.000 0.627 283 A CB -0.996 18.044 19.000 0.067 0.000 0.818 283 A HN 0.525 nan 8.150 nan 0.000 0.445 284 T N -0.524 114.030 114.554 -0.000 0.000 2.777 284 T HA -0.116 4.233 4.350 -0.002 0.000 0.266 284 T C 1.915 176.585 174.700 -0.049 0.000 1.040 284 T CA 1.716 63.788 62.100 -0.046 0.000 1.141 284 T CB -0.194 68.621 68.868 -0.089 0.000 0.868 284 T HN 0.713 nan 8.240 nan 0.000 0.444 285 E N 1.328 121.516 120.200 -0.021 0.000 2.150 285 E HA -0.069 4.280 4.350 -0.002 0.000 0.193 285 E C 2.264 178.854 176.600 -0.016 0.000 0.985 285 E CA 1.192 57.584 56.400 -0.013 0.000 0.814 285 E CB -0.086 29.623 29.700 0.014 0.000 0.752 285 E HN 0.307 nan 8.360 nan 0.000 0.466 286 R N -0.258 120.236 120.500 -0.010 0.000 2.062 286 R HA -0.013 4.326 4.340 -0.002 0.000 0.226 286 R C 2.469 178.739 176.300 -0.050 0.000 1.125 286 R CA 1.128 57.224 56.100 -0.007 0.000 0.966 286 R CB -0.757 29.556 30.300 0.022 0.000 0.861 286 R HN 0.259 nan 8.270 nan 0.000 0.433 287 L N 1.609 122.773 121.223 -0.099 0.000 2.127 287 L HA -0.159 4.179 4.340 -0.002 0.000 0.211 287 L C 2.574 179.249 176.870 -0.326 0.000 1.089 287 L CA 1.598 56.296 54.840 -0.237 0.000 0.757 287 L CB -0.335 41.564 42.059 -0.267 0.000 0.899 287 L HN 0.046 nan 8.230 nan 0.000 0.434 288 R N -0.939 119.455 120.500 -0.176 0.000 2.066 288 R HA -0.169 4.170 4.340 -0.002 0.000 0.232 288 R C 2.222 178.497 176.300 -0.043 0.000 1.131 288 R CA 1.926 57.964 56.100 -0.102 0.000 0.955 288 R CB -0.172 30.099 30.300 -0.049 0.000 0.851 288 R HN 0.549 nan 8.270 nan 0.000 0.432 289 Q N -0.024 119.758 119.800 -0.031 0.000 2.119 289 Q HA -0.139 4.199 4.340 -0.002 0.000 0.201 289 Q C 2.058 178.068 176.000 0.017 0.000 0.972 289 Q CA 0.916 56.720 55.803 0.002 0.000 0.847 289 Q CB 0.006 28.749 28.738 0.009 0.000 0.903 289 Q HN 0.179 nan 8.270 nan 0.000 0.433 290 L N -0.156 121.069 121.223 0.003 0.000 2.093 290 L HA -0.162 4.177 4.340 -0.002 0.000 0.208 290 L C 1.709 178.657 176.870 0.130 0.000 1.085 290 L CA 1.870 56.734 54.840 0.039 0.000 0.755 290 L CB -0.372 41.688 42.059 0.003 0.000 0.904 290 L HN 0.296 nan 8.230 nan 0.000 0.435 291 H N -2.614 116.464 119.070 0.014 0.000 2.551 291 H HA 0.037 4.592 4.556 -0.002 0.000 0.266 291 H C 1.076 176.410 175.328 0.009 0.000 0.977 291 H CA -0.344 55.710 56.048 0.010 0.000 1.163 291 H CB 0.583 30.350 29.762 0.009 0.000 1.381 291 H HN 0.376 nan 8.280 nan 0.000 0.581 292 Q N 0.000 119.874 119.800 0.124 0.000 2.315 292 Q HA 0.000 4.339 4.340 -0.002 0.000 0.214 292 Q CA 0.000 55.845 55.803 0.070 0.000 1.022 292 Q CB 0.000 28.768 28.738 0.051 0.000 1.108 292 Q HN 0.000 nan 8.270 nan 0.000 0.481