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 1tpf_1_B DATA FIRST_RESID 2 DATA SEQUENCE SKPQPIAAAN WKCNGSQQSL SELIDLFNST SINHDVQCVV ASTFVHLAMT DATA SEQUENCE KERLSHPKFV IAAQNAIAKS GAFTGEVSLP ILKDFGVNWI VLGHSERRAY DATA SEQUENCE YGETNEIVAD KVAAAVASGF MVIACIGETL QERESGRTAV VVLTQIAAIA DATA SEQUENCE KKLKKADWAK VVIAYEPVWA IGTGKVATPQ QAQEAHALIR SWVSSKIGAD DATA SEQUENCE VAGELRILYG GSVNGKNART LYQQRDVNGF LVGGASLKPE FVDIIKATQ 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.608 174.600 0.013 0.000 1.055 2 S CA 0.000 58.201 58.200 0.002 0.000 1.107 2 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 3 K N 2.571 122.976 120.400 0.007 0.000 5.105 3 K HA -0.138 4.180 4.320 -0.002 0.000 0.434 3 K C -2.769 173.864 176.600 0.055 0.000 0.960 3 K CA 0.600 56.902 56.287 0.025 0.000 1.082 3 K CB -1.019 31.492 32.500 0.019 0.000 1.944 3 K HN 0.302 nan 8.250 nan 0.000 0.317 4 P HA -0.056 nan 4.420 nan 0.000 0.274 4 P C -0.404 176.950 177.300 0.091 0.000 1.260 4 P CA -0.444 62.697 63.100 0.068 0.000 0.793 4 P CB 0.459 32.200 31.700 0.069 0.000 1.048 5 Q N 1.242 121.093 119.800 0.085 0.000 2.263 5 Q HA 0.067 4.405 4.340 -0.002 0.000 0.289 5 Q C -2.024 174.034 176.000 0.096 0.000 1.061 5 Q CA -1.172 54.681 55.803 0.083 0.000 0.927 5 Q CB -0.059 28.719 28.738 0.067 0.000 1.154 5 Q HN 0.230 nan 8.270 nan 0.000 0.378 6 P HA 0.264 nan 4.420 nan 0.000 0.276 6 P C -0.816 176.495 177.300 0.018 0.000 1.252 6 P CA -0.095 63.066 63.100 0.101 0.000 0.802 6 P CB 0.842 32.583 31.700 0.067 0.000 1.035 7 I N 0.076 120.655 120.570 0.015 0.000 2.582 7 I HA 0.535 4.704 4.170 -0.002 0.000 0.292 7 I C -0.373 175.732 176.117 -0.020 0.000 1.066 7 I CA -0.929 60.358 61.300 -0.022 0.000 1.053 7 I CB 2.196 40.227 38.000 0.052 0.000 1.241 7 I HN 0.263 nan 8.210 nan 0.000 0.421 8 A N 5.030 127.809 122.820 -0.070 0.000 2.328 8 A HA 0.854 5.173 4.320 -0.002 0.000 0.318 8 A C -0.412 177.259 177.584 0.144 0.000 1.347 8 A CA -0.473 51.583 52.037 0.032 0.000 0.842 8 A CB 0.680 19.571 19.000 -0.181 0.000 1.148 8 A HN 0.733 nan 8.150 nan 0.000 0.499 9 A N 2.026 124.974 122.820 0.213 0.000 2.292 9 A HA 0.761 5.080 4.320 -0.002 0.000 0.319 9 A C 0.331 177.976 177.584 0.101 0.000 1.206 9 A CA 0.049 52.154 52.037 0.113 0.000 0.835 9 A CB 0.746 19.786 19.000 0.067 0.000 1.164 9 A HN 1.906 nan 8.150 nan 0.000 0.505 10 A N 2.828 125.534 122.820 -0.190 0.000 2.260 10 A HA 0.548 4.866 4.320 -0.002 0.000 0.308 10 A C -0.059 177.311 177.584 -0.357 0.000 1.254 10 A CA -0.587 51.158 52.037 -0.487 0.000 0.874 10 A CB -0.046 18.355 19.000 -0.999 0.000 1.153 10 A HN 0.767 nan 8.150 nan 0.000 0.527 11 N N 3.021 121.637 118.700 -0.140 0.000 2.589 11 N HA 0.150 4.889 4.740 -0.002 0.000 0.232 11 N C 0.050 175.596 175.510 0.060 0.000 1.015 11 N CA -0.681 52.321 53.050 -0.080 0.000 0.931 11 N CB 0.129 38.600 38.487 -0.027 0.000 1.150 11 N HN 0.673 nan 8.380 nan 0.000 0.512 12 W N 3.362 124.605 121.300 -0.096 0.000 2.699 12 W HA 0.101 4.758 4.660 -0.005 0.000 0.249 12 W C 0.982 177.456 176.519 -0.076 0.000 1.280 12 W CA -0.185 57.109 57.345 -0.085 0.000 1.345 12 W CB -0.628 28.789 29.460 -0.071 0.000 1.128 12 W HN 0.524 nan 8.180 nan 0.000 0.642 13 K N -1.353 119.105 120.400 0.096 0.000 1.888 13 K HA -0.349 3.969 4.320 -0.002 0.000 0.330 13 K C 0.249 176.869 176.600 0.033 0.000 1.719 13 K CA 1.231 57.520 56.287 0.004 0.000 0.669 13 K CB -1.663 30.833 32.500 -0.008 0.000 0.941 13 K HN 0.025 nan 8.250 nan 0.000 0.795 14 C N 3.546 122.859 119.300 0.022 0.000 2.700 14 C HA 0.301 4.759 4.460 -0.002 0.000 0.529 14 C C -0.589 174.423 174.990 0.036 0.000 1.093 14 C CA -0.221 58.813 59.018 0.026 0.000 1.320 14 C CB -2.329 25.425 27.740 0.023 0.000 1.478 14 C HN 0.386 nan 8.230 nan 0.000 0.598 15 N N 1.007 119.742 118.700 0.058 0.000 2.825 15 N HA 0.680 5.418 4.740 -0.002 0.000 0.253 15 N C -0.654 174.859 175.510 0.006 0.000 1.426 15 N CA 0.283 53.343 53.050 0.017 0.000 0.851 15 N CB 2.020 40.484 38.487 -0.039 0.000 1.470 15 N HN 0.730 nan 8.380 nan 0.000 0.517 16 G N 0.156 108.906 108.800 -0.083 0.000 2.592 16 G HA2 0.126 4.085 3.960 -0.002 0.000 0.685 16 G HA3 0.126 4.085 3.960 -0.002 0.000 0.685 16 G C -1.023 173.805 174.900 -0.119 0.000 1.278 16 G CA -0.337 44.630 45.100 -0.222 0.000 0.822 16 G HN 0.828 nan 8.290 nan 0.000 0.652 17 S N 0.226 115.792 115.700 -0.224 0.000 2.599 17 S HA 0.654 5.123 4.470 -0.002 0.000 0.294 17 S C 1.000 175.477 174.600 -0.206 0.000 1.094 17 S CA -0.034 58.094 58.200 -0.121 0.000 0.931 17 S CB 2.238 65.385 63.200 -0.088 0.000 1.093 17 S HN 0.828 nan 8.310 nan 0.000 0.488 18 Q N 0.140 119.884 119.800 -0.093 0.000 2.135 18 Q HA -0.212 4.126 4.340 -0.002 0.000 0.204 18 Q C 1.951 177.872 176.000 -0.132 0.000 0.981 18 Q CA 1.905 57.646 55.803 -0.104 0.000 0.856 18 Q CB -0.282 28.450 28.738 -0.010 0.000 0.902 18 Q HN 0.819 nan 8.270 nan 0.000 0.425 19 Q N 0.763 120.497 119.800 -0.111 0.000 2.016 19 Q HA -0.165 4.174 4.340 -0.002 0.000 0.200 19 Q C 2.115 178.022 176.000 -0.155 0.000 0.978 19 Q CA 2.303 58.040 55.803 -0.110 0.000 0.833 19 Q CB -0.398 28.290 28.738 -0.083 0.000 0.895 19 Q HN 0.372 nan 8.270 nan 0.000 0.427 20 S N -0.252 115.335 115.700 -0.188 0.000 2.368 20 S HA -0.146 4.322 4.470 -0.002 0.000 0.225 20 S C 1.990 176.387 174.600 -0.338 0.000 1.030 20 S CA 1.470 59.526 58.200 -0.240 0.000 0.999 20 S CB -0.719 62.337 63.200 -0.239 0.000 0.844 20 S HN 0.468 nan 8.310 nan 0.000 0.459 21 L N 1.417 122.396 121.223 -0.406 0.000 2.156 21 L HA -0.002 4.337 4.340 -0.002 0.000 0.208 21 L C 2.850 179.524 176.870 -0.326 0.000 1.095 21 L CA 1.131 55.668 54.840 -0.504 0.000 0.770 21 L CB -0.755 40.945 42.059 -0.599 0.000 0.914 21 L HN 0.360 nan 8.230 nan 0.000 0.439 22 S N -0.265 115.298 115.700 -0.228 0.000 2.383 22 S HA -0.151 4.317 4.470 -0.002 0.000 0.227 22 S C 1.787 176.284 174.600 -0.170 0.000 1.026 22 S CA 1.054 59.160 58.200 -0.156 0.000 0.981 22 S CB -0.157 62.979 63.200 -0.106 0.000 0.818 22 S HN 0.456 nan 8.310 nan 0.000 0.472 23 E N 0.836 120.924 120.200 -0.187 0.000 2.051 23 E HA -0.108 4.241 4.350 -0.002 0.000 0.192 23 E C 2.058 178.522 176.600 -0.228 0.000 0.991 23 E CA 0.864 57.162 56.400 -0.170 0.000 0.799 23 E CB -0.271 29.341 29.700 -0.147 0.000 0.748 23 E HN 0.249 nan 8.360 nan 0.000 0.449 24 L N 0.916 121.938 121.223 -0.337 0.000 2.046 24 L HA -0.182 4.157 4.340 -0.002 0.000 0.208 24 L C 2.201 178.610 176.870 -0.769 0.000 1.077 24 L CA 1.345 55.869 54.840 -0.527 0.000 0.747 24 L CB -0.154 41.529 42.059 -0.626 0.000 0.896 24 L HN 0.127 nan 8.230 nan 0.000 0.432 25 I N -0.995 119.267 120.570 -0.513 0.000 2.394 25 I HA -0.249 3.920 4.170 -0.002 0.000 0.251 25 I C 1.880 177.868 176.117 -0.214 0.000 1.136 25 I CA 0.829 61.906 61.300 -0.372 0.000 1.425 25 I CB -0.443 37.464 38.000 -0.155 0.000 1.079 25 I HN 0.254 nan 8.210 nan 0.000 0.425 26 D N 0.755 121.054 120.400 -0.168 0.000 2.117 26 D HA -0.161 4.477 4.640 -0.002 0.000 0.198 26 D C 2.049 178.330 176.300 -0.032 0.000 0.982 26 D CA 1.082 55.035 54.000 -0.079 0.000 0.828 26 D CB -0.274 40.487 40.800 -0.064 0.000 0.967 26 D HN 0.158 nan 8.370 nan 0.000 0.464 27 L N 0.711 121.900 121.223 -0.055 0.000 1.971 27 L HA -0.201 4.138 4.340 -0.002 0.000 0.215 27 L C 2.122 179.144 176.870 0.252 0.000 1.072 27 L CA 1.674 56.558 54.840 0.073 0.000 0.758 27 L CB -0.928 41.172 42.059 0.069 0.000 0.889 27 L HN -0.103 nan 8.230 nan 0.000 0.433 28 F N 0.307 120.251 119.950 -0.009 0.000 2.161 28 F HA -0.207 4.317 4.527 -0.004 0.000 0.300 28 F C 2.468 178.215 175.800 -0.088 0.000 1.089 28 F CA 1.145 59.087 58.000 -0.097 0.000 1.282 28 F CB -1.722 37.029 39.000 -0.415 0.000 1.010 28 F HN 0.307 nan 8.300 nan 0.000 0.485 29 N N -0.419 118.359 118.700 0.129 0.000 2.381 29 N HA -0.094 4.644 4.740 -0.002 0.000 0.182 29 N C 1.585 177.196 175.510 0.167 0.000 1.025 29 N CA 0.811 53.941 53.050 0.133 0.000 0.888 29 N CB -0.274 38.240 38.487 0.045 0.000 0.965 29 N HN 0.097 nan 8.380 nan 0.000 0.438 30 S N -0.475 115.316 115.700 0.151 0.000 2.577 30 S HA 0.113 4.581 4.470 -0.002 0.000 0.219 30 S C 0.318 175.011 174.600 0.155 0.000 0.962 30 S CA -0.052 58.222 58.200 0.124 0.000 0.921 30 S CB 0.414 63.669 63.200 0.092 0.000 0.789 30 S HN 0.154 nan 8.310 nan 0.000 0.497 31 T N 2.147 116.838 114.554 0.228 0.000 2.771 31 T HA 0.250 4.599 4.350 -0.002 0.000 0.291 31 T C -0.051 174.801 174.700 0.253 0.000 0.954 31 T CA -0.080 62.146 62.100 0.210 0.000 1.045 31 T CB 1.346 70.331 68.868 0.195 0.000 0.917 31 T HN 0.058 nan 8.240 nan 0.000 0.484 32 S N 3.595 119.395 115.700 0.167 0.000 2.465 32 S HA 0.459 4.928 4.470 -0.002 0.000 0.279 32 S C -0.212 174.473 174.600 0.141 0.000 1.201 32 S CA -0.751 57.544 58.200 0.159 0.000 1.053 32 S CB -0.363 62.895 63.200 0.096 0.000 0.953 32 S HN 0.536 nan 8.310 nan 0.000 0.488 33 I N 5.860 126.532 120.570 0.169 0.000 2.390 33 I HA 0.326 4.495 4.170 -0.002 0.000 0.283 33 I C 0.745 176.906 176.117 0.075 0.000 1.016 33 I CA -0.553 60.792 61.300 0.076 0.000 1.151 33 I CB 1.457 39.425 38.000 -0.053 0.000 1.293 33 I HN 0.633 nan 8.210 nan 0.000 0.458 34 N N 4.199 122.976 118.700 0.127 0.000 2.424 34 N HA -0.017 4.721 4.740 -0.002 0.000 0.178 34 N C 0.440 176.037 175.510 0.145 0.000 1.060 34 N CA 0.509 53.630 53.050 0.118 0.000 0.901 34 N CB 0.182 38.722 38.487 0.088 0.000 0.979 34 N HN 0.640 nan 8.380 nan 0.000 0.451 35 H N -0.305 118.748 119.070 -0.028 0.000 2.630 35 H HA 0.326 4.881 4.556 -0.001 0.000 0.343 35 H C -0.913 174.392 175.328 -0.038 0.000 1.232 35 H CA -0.651 55.376 56.048 -0.034 0.000 1.294 35 H CB 0.474 30.205 29.762 -0.053 0.000 1.746 35 H HN -0.246 nan 8.280 nan 0.000 0.593 36 D N 0.729 121.134 120.400 0.009 0.000 2.344 36 D HA 0.309 4.947 4.640 -0.002 0.000 0.253 36 D C -0.936 175.280 176.300 -0.140 0.000 1.255 36 D CA -0.002 53.960 54.000 -0.063 0.000 0.894 36 D CB -0.187 40.622 40.800 0.015 0.000 1.067 36 D HN 0.405 nan 8.370 nan 0.000 0.492 37 V N 3.597 123.343 119.914 -0.280 0.000 2.969 37 V HA 0.386 4.504 4.120 -0.002 0.000 0.304 37 V C -1.638 174.288 176.094 -0.281 0.000 1.192 37 V CA -0.796 61.326 62.300 -0.297 0.000 0.962 37 V CB 2.262 33.772 31.823 -0.523 0.000 1.045 37 V HN 0.445 nan 8.190 nan 0.000 0.428 38 Q N 4.447 124.114 119.800 -0.222 0.000 2.360 38 Q HA 0.538 4.877 4.340 -0.002 0.000 0.254 38 Q C -0.988 174.780 176.000 -0.386 0.000 0.975 38 Q CA -0.024 55.619 55.803 -0.266 0.000 0.912 38 Q CB 0.906 29.549 28.738 -0.158 0.000 1.212 38 Q HN 0.896 nan 8.270 nan 0.000 0.452 39 C N 3.435 122.403 119.300 -0.553 0.000 2.350 39 C HA 0.816 5.274 4.460 -0.002 0.000 0.348 39 C C -0.422 174.246 174.990 -0.536 0.000 1.260 39 C CA -0.744 57.869 59.018 -0.675 0.000 1.966 39 C CB 0.646 27.505 27.740 -1.468 0.000 2.380 39 C HN 0.656 nan 8.230 nan 0.000 0.535 40 V N 3.587 123.293 119.914 -0.346 0.000 2.709 40 V HA 0.538 4.657 4.120 -0.002 0.000 0.308 40 V C -0.614 175.352 176.094 -0.214 0.000 1.062 40 V CA -0.463 61.634 62.300 -0.339 0.000 0.901 40 V CB 2.010 33.566 31.823 -0.444 0.000 1.003 40 V HN 0.649 nan 8.190 nan 0.000 0.425 41 V N 3.548 123.326 119.914 -0.227 0.000 2.378 41 V HA 0.724 4.842 4.120 -0.002 0.000 0.288 41 V C 0.274 176.091 176.094 -0.462 0.000 1.016 41 V CA -0.439 61.587 62.300 -0.456 0.000 0.840 41 V CB 1.709 33.252 31.823 -0.467 0.000 0.994 41 V HN 0.995 nan 8.190 nan 0.000 0.431 42 A N 4.342 126.855 122.820 -0.511 0.000 2.322 42 A HA 0.743 5.061 4.320 -0.002 0.000 0.327 42 A C 0.397 177.799 177.584 -0.302 0.000 1.394 42 A CA -0.310 51.552 52.037 -0.292 0.000 0.921 42 A CB 0.415 19.316 19.000 -0.166 0.000 1.153 42 A HN 0.902 nan 8.150 nan 0.000 0.523 43 S N 1.530 117.124 115.700 -0.176 0.000 2.745 43 S HA 0.731 5.200 4.470 -0.002 0.000 0.292 43 S C 0.562 175.188 174.600 0.043 0.000 1.133 43 S CA 0.076 58.340 58.200 0.106 0.000 0.998 43 S CB 0.696 64.088 63.200 0.320 0.000 1.087 43 S HN 1.225 nan 8.310 nan 0.000 0.551 44 T N -0.934 113.699 114.554 0.132 0.000 2.795 44 T HA 0.218 4.567 4.350 -0.002 0.000 0.314 44 T C 0.727 175.380 174.700 -0.079 0.000 1.069 44 T CA -0.290 61.759 62.100 -0.085 0.000 1.071 44 T CB -0.361 68.487 68.868 -0.033 0.000 0.988 44 T HN 0.416 nan 8.240 nan 0.000 0.543 45 F N 0.807 120.740 119.950 -0.029 0.000 2.120 45 F HA -0.057 4.468 4.527 -0.003 0.000 0.300 45 F C 2.689 178.426 175.800 -0.107 0.000 1.095 45 F CA 0.792 58.751 58.000 -0.069 0.000 1.249 45 F CB -1.306 37.633 39.000 -0.101 0.000 0.995 45 F HN 0.362 nan 8.300 nan 0.000 0.480 46 V N -0.887 119.038 119.914 0.018 0.000 2.490 46 V HA -0.286 3.832 4.120 -0.002 0.000 0.250 46 V C 1.643 177.688 176.094 -0.081 0.000 1.061 46 V CA 2.033 64.262 62.300 -0.118 0.000 1.064 46 V CB -0.834 30.805 31.823 -0.308 0.000 0.670 46 V HN 0.462 nan 8.190 nan 0.000 0.461 47 H N -1.486 117.648 119.070 0.107 0.000 2.539 47 H HA 0.221 4.775 4.556 -0.003 0.000 0.269 47 H C 1.991 177.416 175.328 0.163 0.000 0.980 47 H CA -0.162 55.964 56.048 0.129 0.000 1.152 47 H CB 0.156 30.009 29.762 0.151 0.000 1.407 47 H HN 0.293 nan 8.280 nan 0.000 0.564 48 L N 0.371 121.747 121.223 0.256 0.000 2.042 48 L HA -0.232 4.106 4.340 -0.002 0.000 0.210 48 L C 2.694 179.784 176.870 0.367 0.000 1.076 48 L CA 1.076 56.088 54.840 0.287 0.000 0.749 48 L CB -0.379 41.843 42.059 0.272 0.000 0.893 48 L HN 0.417 nan 8.230 nan 0.000 0.432 49 A N 0.186 123.232 122.820 0.377 0.000 1.858 49 A HA -0.294 4.025 4.320 -0.002 0.000 0.216 49 A C 2.362 180.082 177.584 0.226 0.000 1.190 49 A CA 2.128 54.399 52.037 0.389 0.000 0.617 49 A CB -0.649 18.587 19.000 0.393 0.000 0.827 49 A HN 0.511 nan 8.150 nan 0.000 0.443 50 M N -0.469 119.251 119.600 0.199 0.000 2.159 50 M HA -0.137 4.341 4.480 -0.002 0.000 0.263 50 M C 1.824 178.198 176.300 0.123 0.000 1.063 50 M CA 2.408 57.792 55.300 0.140 0.000 1.110 50 M CB -0.727 31.953 32.600 0.133 0.000 1.374 50 M HN 0.338 nan 8.290 nan 0.000 0.411 51 T N 1.081 115.733 114.554 0.163 0.000 2.708 51 T HA -0.140 4.209 4.350 -0.002 0.000 0.266 51 T C 1.831 176.591 174.700 0.100 0.000 1.037 51 T CA 1.674 63.858 62.100 0.140 0.000 1.146 51 T CB -0.236 68.731 68.868 0.166 0.000 0.865 51 T HN 0.456 nan 8.240 nan 0.000 0.435 52 K N 0.685 121.155 120.400 0.116 0.000 2.147 52 K HA -0.148 4.171 4.320 -0.002 0.000 0.205 52 K C 2.487 179.110 176.600 0.039 0.000 1.049 52 K CA 1.379 57.709 56.287 0.071 0.000 0.936 52 K CB -0.029 32.502 32.500 0.052 0.000 0.722 52 K HN 0.560 nan 8.250 nan 0.000 0.446 53 E N 0.252 120.481 120.200 0.048 0.000 2.122 53 E HA -0.126 4.222 4.350 -0.002 0.000 0.190 53 E C 1.675 178.288 176.600 0.023 0.000 0.977 53 E CA 0.506 56.923 56.400 0.028 0.000 0.820 53 E CB 0.189 29.908 29.700 0.032 0.000 0.770 53 E HN 0.192 nan 8.360 nan 0.000 0.462 54 R N 0.160 120.676 120.500 0.027 0.000 2.156 54 R HA 0.246 4.585 4.340 -0.002 0.000 0.207 54 R C 0.898 177.200 176.300 0.003 0.000 1.040 54 R CA -0.057 56.050 56.100 0.011 0.000 1.013 54 R CB 0.130 30.431 30.300 0.003 0.000 0.931 54 R HN 0.181 nan 8.270 nan 0.000 0.465 55 L N 2.807 124.036 121.223 0.010 0.000 2.407 55 L HA 0.023 4.362 4.340 -0.002 0.000 0.282 55 L C 0.793 177.673 176.870 0.017 0.000 1.110 55 L CA 0.059 54.895 54.840 -0.007 0.000 0.863 55 L CB 0.957 43.016 42.059 -0.000 0.000 1.207 55 L HN 0.211 nan 8.230 nan 0.000 0.454 56 S N 1.469 117.182 115.700 0.020 0.000 2.512 56 S HA 0.008 4.476 4.470 -0.002 0.000 0.216 56 S C 0.818 175.461 174.600 0.072 0.000 1.006 56 S CA -0.317 57.904 58.200 0.035 0.000 0.915 56 S CB -0.084 63.123 63.200 0.012 0.000 0.824 56 S HN 0.644 nan 8.310 nan 0.000 0.497 57 H N 5.007 124.081 119.070 0.006 0.000 3.157 57 H HA 0.121 4.677 4.556 0.001 0.000 0.299 57 H C -1.701 173.727 175.328 0.167 0.000 0.961 57 H CA -0.803 55.300 56.048 0.091 0.000 1.428 57 H CB 1.168 30.991 29.762 0.101 0.000 1.459 57 H HN 0.150 nan 8.280 nan 0.000 0.566 58 P HA -0.065 nan 4.420 nan 0.000 0.230 58 P C 0.662 178.123 177.300 0.269 0.000 1.158 58 P CA 1.008 64.224 63.100 0.192 0.000 0.769 58 P CB 0.293 32.029 31.700 0.059 0.000 0.807 59 K N -1.329 119.385 120.400 0.523 0.000 2.444 59 K HA 0.132 4.450 4.320 -0.002 0.000 0.193 59 K C 0.051 176.588 176.600 -0.106 0.000 1.024 59 K CA 0.127 56.489 56.287 0.125 0.000 1.077 59 K CB -0.041 32.452 32.500 -0.012 0.000 0.833 59 K HN 0.169 nan 8.250 nan 0.000 0.517 60 F N 0.487 120.427 119.950 -0.017 0.000 2.507 60 F HA 0.299 4.825 4.527 -0.002 0.000 0.327 60 F C 0.201 175.934 175.800 -0.111 0.000 1.068 60 F CA -1.248 56.692 58.000 -0.100 0.000 0.965 60 F CB 1.495 40.470 39.000 -0.041 0.000 1.192 60 F HN -0.315 nan 8.300 nan 0.000 0.476 61 V N 1.803 121.693 119.914 -0.039 0.000 3.007 61 V HA 0.698 4.817 4.120 -0.002 0.000 0.311 61 V C -0.876 175.146 176.094 -0.120 0.000 1.120 61 V CA -0.966 61.253 62.300 -0.134 0.000 0.980 61 V CB 2.002 33.603 31.823 -0.369 0.000 1.033 61 V HN 0.704 nan 8.190 nan 0.000 0.429 62 I N 0.818 121.369 120.570 -0.031 0.000 2.707 62 I HA 1.026 5.195 4.170 -0.002 0.000 0.309 62 I C -0.212 175.945 176.117 0.066 0.000 1.001 62 I CA -0.653 60.643 61.300 -0.006 0.000 1.129 62 I CB 1.427 39.453 38.000 0.043 0.000 1.308 62 I HN 1.264 nan 8.210 nan 0.000 0.466 63 A N 3.511 126.367 122.820 0.061 0.000 2.593 63 A HA 0.915 5.234 4.320 -0.002 0.000 0.290 63 A C -0.883 176.772 177.584 0.118 0.000 1.126 63 A CA -0.340 51.806 52.037 0.181 0.000 0.695 63 A CB 1.203 20.299 19.000 0.160 0.000 1.290 63 A HN 1.338 nan 8.150 nan 0.000 0.414 64 A N -0.609 122.308 122.820 0.162 0.000 2.269 64 A HA 0.631 4.950 4.320 -0.002 0.000 0.319 64 A C 0.269 177.830 177.584 -0.038 0.000 1.110 64 A CA -0.386 51.684 52.037 0.055 0.000 0.847 64 A CB 0.643 19.756 19.000 0.188 0.000 1.161 64 A HN 0.802 nan 8.150 nan 0.000 0.497 65 Q N -0.372 119.305 119.800 -0.205 0.000 2.319 65 Q HA 0.147 4.485 4.340 -0.002 0.000 0.202 65 Q C -0.303 175.625 176.000 -0.119 0.000 0.896 65 Q CA 0.265 55.962 55.803 -0.176 0.000 0.942 65 Q CB 0.257 28.842 28.738 -0.256 0.000 1.083 65 Q HN 0.713 nan 8.270 nan 0.000 0.510 66 N N -0.938 117.718 118.700 -0.073 0.000 3.951 66 N HA 0.495 5.234 4.740 -0.002 0.000 0.222 66 N C -2.198 173.415 175.510 0.173 0.000 1.352 66 N CA 0.133 53.202 53.050 0.033 0.000 0.852 66 N CB 0.782 39.292 38.487 0.038 0.000 1.444 66 N HN -0.013 nan 8.380 nan 0.000 0.473 67 A N 0.118 122.984 122.820 0.077 0.000 2.544 67 A HA 0.635 4.954 4.320 -0.002 0.000 0.291 67 A C -1.507 176.029 177.584 -0.080 0.000 1.055 67 A CA -0.469 51.578 52.037 0.016 0.000 0.651 67 A CB 0.205 19.162 19.000 -0.072 0.000 1.296 67 A HN 0.928 nan 8.150 nan 0.000 0.431 68 I N -2.143 118.345 120.570 -0.137 0.000 2.750 68 I HA 0.800 4.968 4.170 -0.002 0.000 0.308 68 I C 0.984 176.984 176.117 -0.194 0.000 1.016 68 I CA -0.462 60.718 61.300 -0.199 0.000 1.098 68 I CB 2.080 39.891 38.000 -0.315 0.000 1.279 68 I HN 0.841 nan 8.210 nan 0.000 0.454 69 A N 2.927 125.629 122.820 -0.196 0.000 1.930 69 A HA 0.012 4.330 4.320 -0.002 0.000 0.217 69 A C 0.784 178.303 177.584 -0.107 0.000 1.175 69 A CA 1.361 53.310 52.037 -0.146 0.000 0.627 69 A CB -0.480 18.449 19.000 -0.119 0.000 0.815 69 A HN 0.793 nan 8.150 nan 0.000 0.443 70 K N -0.945 119.381 120.400 -0.123 0.000 2.435 70 K HA 0.693 5.011 4.320 -0.002 0.000 0.251 70 K C -0.562 176.055 176.600 0.027 0.000 0.954 70 K CA -0.562 55.707 56.287 -0.029 0.000 0.820 70 K CB 0.926 33.441 32.500 0.025 0.000 1.292 70 K HN -0.070 nan 8.250 nan 0.000 0.436 71 S N -0.168 115.580 115.700 0.079 0.000 2.614 71 S HA 0.786 5.255 4.470 -0.002 0.000 0.265 71 S C 0.308 175.053 174.600 0.243 0.000 1.303 71 S CA 0.489 58.764 58.200 0.125 0.000 1.000 71 S CB 0.746 63.987 63.200 0.068 0.000 0.935 71 S HN 0.921 nan 8.310 nan 0.000 0.551 72 G N -0.244 108.693 108.800 0.228 0.000 2.368 72 G HA2 0.412 4.371 3.960 -0.002 0.000 0.269 72 G HA3 0.412 4.371 3.960 -0.002 0.000 0.269 72 G C -1.213 173.577 174.900 -0.183 0.000 1.291 72 G CA -0.303 44.832 45.100 0.058 0.000 0.903 72 G HN 0.938 nan 8.290 nan 0.000 0.483 73 A N 0.020 122.469 122.820 -0.619 0.000 3.037 73 A HA 0.657 4.976 4.320 -0.002 0.000 0.272 73 A C -0.708 176.333 177.584 -0.905 0.000 1.723 73 A CA -0.013 51.666 52.037 -0.597 0.000 1.413 73 A CB -1.295 17.427 19.000 -0.463 0.000 1.112 73 A HN 0.872 nan 8.150 nan 0.000 0.606 74 F N 0.464 120.389 119.950 -0.042 0.000 2.660 74 F HA 0.208 4.734 4.527 -0.003 0.000 0.352 74 F C 0.643 176.409 175.800 -0.057 0.000 1.257 74 F CA -0.616 57.356 58.000 -0.046 0.000 1.200 74 F CB 0.574 39.544 39.000 -0.050 0.000 1.473 74 F HN 0.137 nan 8.300 nan 0.000 0.561 75 T N 1.194 115.767 114.554 0.032 0.000 2.905 75 T HA 0.328 4.677 4.350 -0.002 0.000 0.299 75 T C 1.228 175.933 174.700 0.010 0.000 1.024 75 T CA 1.596 63.699 62.100 0.005 0.000 1.151 75 T CB 0.556 69.413 68.868 -0.019 0.000 0.987 75 T HN 1.017 nan 8.240 nan 0.000 0.535 76 G N 2.803 111.590 108.800 -0.022 0.000 2.234 76 G HA2 -0.186 3.773 3.960 -0.002 0.000 0.235 76 G HA3 -0.186 3.773 3.960 -0.002 0.000 0.235 76 G C 0.062 174.916 174.900 -0.077 0.000 0.997 76 G CA -0.271 44.803 45.100 -0.043 0.000 0.623 76 G HN 0.634 nan 8.290 nan 0.000 0.514 77 E N -0.194 119.968 120.200 -0.063 0.000 2.254 77 E HA 0.670 5.019 4.350 -0.002 0.000 0.261 77 E C -0.274 176.190 176.600 -0.228 0.000 1.051 77 E CA -0.548 55.779 56.400 -0.122 0.000 0.902 77 E CB 2.212 31.873 29.700 -0.065 0.000 1.168 77 E HN 0.287 nan 8.360 nan 0.000 0.423 78 V N 1.181 120.886 119.914 -0.348 0.000 2.588 78 V HA 0.257 4.376 4.120 -0.002 0.000 0.304 78 V C 0.050 176.004 176.094 -0.234 0.000 1.042 78 V CA -0.728 61.321 62.300 -0.418 0.000 0.877 78 V CB 1.733 32.980 31.823 -0.961 0.000 0.996 78 V HN 0.764 nan 8.190 nan 0.000 0.425 79 S N 4.328 119.937 115.700 -0.151 0.000 2.687 79 S HA 0.614 5.083 4.470 -0.002 0.000 0.283 79 S C 0.973 175.534 174.600 -0.065 0.000 1.170 79 S CA -0.782 57.355 58.200 -0.105 0.000 1.008 79 S CB 1.365 64.529 63.200 -0.060 0.000 1.026 79 S HN 0.492 nan 8.310 nan 0.000 0.541 80 L N 0.627 121.800 121.223 -0.084 0.000 2.042 80 L HA -0.019 4.319 4.340 -0.002 0.000 0.210 80 L C -0.751 176.212 176.870 0.154 0.000 1.076 80 L CA 1.309 56.109 54.840 -0.067 0.000 0.749 80 L CB -1.810 40.142 42.059 -0.179 0.000 0.893 80 L HN 0.512 nan 8.230 nan 0.000 0.432 81 P HA -0.180 nan 4.420 nan 0.000 0.216 81 P C 1.809 179.183 177.300 0.123 0.000 1.150 81 P CA 1.573 64.745 63.100 0.120 0.000 0.837 81 P CB 0.026 31.769 31.700 0.071 0.000 0.786 82 I N -1.683 118.938 120.570 0.085 0.000 2.315 82 I HA -0.191 3.978 4.170 -0.002 0.000 0.248 82 I C 2.301 178.506 176.117 0.148 0.000 1.117 82 I CA 1.112 62.457 61.300 0.075 0.000 1.404 82 I CB -0.532 37.461 38.000 -0.012 0.000 1.071 82 I HN -0.113 nan 8.210 nan 0.000 0.419 83 L N 0.575 121.912 121.223 0.190 0.000 2.027 83 L HA -0.231 4.108 4.340 -0.002 0.000 0.206 83 L C 2.649 179.740 176.870 0.369 0.000 1.074 83 L CA 1.464 56.495 54.840 0.319 0.000 0.745 83 L CB -0.575 41.726 42.059 0.404 0.000 0.898 83 L HN 0.194 nan 8.230 nan 0.000 0.433 84 K N 0.474 121.094 120.400 0.366 0.000 2.032 84 K HA -0.290 4.029 4.320 -0.002 0.000 0.209 84 K C 1.761 178.435 176.600 0.124 0.000 1.048 84 K CA 2.286 58.670 56.287 0.162 0.000 0.927 84 K CB -0.173 32.422 32.500 0.159 0.000 0.712 84 K HN 0.230 nan 8.250 nan 0.000 0.441 85 D N -0.724 119.769 120.400 0.156 0.000 2.221 85 D HA -0.193 4.445 4.640 -0.002 0.000 0.204 85 D C 1.421 177.825 176.300 0.173 0.000 0.982 85 D CA 0.837 54.918 54.000 0.134 0.000 0.857 85 D CB -0.046 40.832 40.800 0.129 0.000 0.934 85 D HN 0.267 nan 8.370 nan 0.000 0.475 86 F N -0.354 119.630 119.950 0.058 0.000 2.797 86 F HA 0.252 4.780 4.527 0.002 0.000 0.302 86 F C 1.645 177.480 175.800 0.057 0.000 1.130 86 F CA 0.891 58.927 58.000 0.060 0.000 1.387 86 F CB 0.494 39.542 39.000 0.081 0.000 1.107 86 F HN 0.085 nan 8.300 nan 0.000 0.577 87 G N 0.739 109.576 108.800 0.062 0.000 2.131 87 G HA2 -0.206 3.752 3.960 -0.002 0.000 0.223 87 G HA3 -0.206 3.752 3.960 -0.002 0.000 0.223 87 G C -0.303 174.637 174.900 0.066 0.000 0.990 87 G CA 0.130 45.222 45.100 -0.013 0.000 0.671 87 G HN 0.212 nan 8.290 nan 0.000 0.521 88 V N 0.282 120.293 119.914 0.163 0.000 2.407 88 V HA 0.429 4.547 4.120 -0.002 0.000 0.278 88 V C 0.880 176.990 176.094 0.027 0.000 1.037 88 V CA 0.190 62.620 62.300 0.217 0.000 0.900 88 V CB 1.428 33.477 31.823 0.377 0.000 0.983 88 V HN 0.375 nan 8.190 nan 0.000 0.459 89 N N 2.399 121.137 118.700 0.063 0.000 2.171 89 N HA 0.192 4.931 4.740 -0.002 0.000 0.212 89 N C -0.681 174.847 175.510 0.031 0.000 1.184 89 N CA -0.182 52.744 53.050 -0.206 0.000 0.888 89 N CB 0.571 39.008 38.487 -0.084 0.000 1.038 89 N HN 0.613 nan 8.380 nan 0.000 0.517 90 W N 1.031 122.431 121.300 0.167 0.000 2.761 90 W HA 0.668 5.326 4.660 -0.003 0.000 0.340 90 W C -0.632 176.058 176.519 0.285 0.000 1.072 90 W CA -0.654 56.824 57.345 0.222 0.000 1.215 90 W CB 1.265 30.787 29.460 0.104 0.000 1.420 90 W HN -0.302 nan 8.180 nan 0.000 0.519 91 I N 1.702 122.512 120.570 0.400 0.000 2.775 91 I HA 0.443 4.612 4.170 -0.002 0.000 0.295 91 I C -1.587 174.612 176.117 0.136 0.000 1.287 91 I CA -0.989 60.438 61.300 0.211 0.000 1.029 91 I CB 1.683 39.707 38.000 0.040 0.000 1.282 91 I HN 0.046 nan 8.210 nan 0.000 0.426 92 V N 7.399 127.368 119.914 0.091 0.000 2.407 92 V HA 0.498 4.617 4.120 -0.002 0.000 0.278 92 V C -0.158 175.957 176.094 0.035 0.000 1.037 92 V CA -0.280 62.065 62.300 0.075 0.000 0.900 92 V CB 1.319 33.182 31.823 0.067 0.000 0.983 92 V HN 0.447 nan 8.190 nan 0.000 0.459 93 L N 3.325 124.564 121.223 0.027 0.000 2.388 93 L HA 0.733 5.072 4.340 -0.002 0.000 0.264 93 L C 0.938 177.817 176.870 0.016 0.000 0.998 93 L CA -0.413 54.430 54.840 0.005 0.000 0.817 93 L CB 2.063 44.097 42.059 -0.040 0.000 1.338 93 L HN 0.825 nan 8.230 nan 0.000 0.414 94 G N 0.363 109.177 108.800 0.023 0.000 2.176 94 G HA2 -0.260 3.698 3.960 -0.002 0.000 0.252 94 G HA3 -0.260 3.698 3.960 -0.002 0.000 0.252 94 G C 0.273 175.179 174.900 0.011 0.000 1.024 94 G CA 0.093 45.198 45.100 0.009 0.000 0.755 94 G HN 0.801 nan 8.290 nan 0.000 0.507 95 H N 1.186 120.236 119.070 -0.034 0.000 2.972 95 H HA 0.216 4.770 4.556 -0.002 0.000 0.343 95 H C 2.115 177.394 175.328 -0.081 0.000 1.054 95 H CA 1.142 57.160 56.048 -0.051 0.000 1.412 95 H CB 0.889 30.631 29.762 -0.032 0.000 1.385 95 H HN 0.423 nan 8.280 nan 0.000 0.600 96 S N 3.162 118.563 115.700 -0.498 0.000 2.392 96 S HA -0.238 4.230 4.470 -0.002 0.000 0.232 96 S C 1.567 176.064 174.600 -0.171 0.000 1.041 96 S CA 1.743 59.760 58.200 -0.305 0.000 1.026 96 S CB -0.194 62.770 63.200 -0.393 0.000 0.845 96 S HN 0.777 nan 8.310 nan 0.000 0.465 97 E N 1.048 121.319 120.200 0.118 0.000 2.106 97 E HA -0.040 4.309 4.350 -0.002 0.000 0.192 97 E C 2.548 179.030 176.600 -0.197 0.000 0.984 97 E CA 0.970 57.266 56.400 -0.174 0.000 0.806 97 E CB -0.091 29.632 29.700 0.037 0.000 0.750 97 E HN 0.552 nan 8.360 nan 0.000 0.458 98 R N 0.338 120.893 120.500 0.091 0.000 2.090 98 R HA 0.027 4.366 4.340 -0.002 0.000 0.228 98 R C 2.310 178.639 176.300 0.048 0.000 1.110 98 R CA 0.699 56.920 56.100 0.201 0.000 0.973 98 R CB -0.143 30.300 30.300 0.239 0.000 0.869 98 R HN 0.069 nan 8.270 nan 0.000 0.440 99 R N 0.358 120.839 120.500 -0.033 0.000 2.096 99 R HA -0.051 4.287 4.340 -0.002 0.000 0.235 99 R C 2.202 178.435 176.300 -0.111 0.000 1.127 99 R CA 1.448 57.513 56.100 -0.059 0.000 0.968 99 R CB -0.149 30.102 30.300 -0.082 0.000 0.861 99 R HN 0.184 nan 8.270 nan 0.000 0.440 100 A N -0.313 122.367 122.820 -0.234 0.000 1.903 100 A HA -0.061 4.257 4.320 -0.002 0.000 0.213 100 A C 1.336 178.788 177.584 -0.220 0.000 1.185 100 A CA 0.813 52.682 52.037 -0.279 0.000 0.628 100 A CB -0.150 18.562 19.000 -0.480 0.000 0.830 100 A HN 0.243 nan 8.150 nan 0.000 0.446 101 Y N -2.541 117.546 120.300 -0.356 0.000 2.503 101 Y HA 0.174 4.723 4.550 -0.003 0.000 0.277 101 Y C 0.711 176.208 175.900 -0.671 0.000 1.102 101 Y CA -0.282 57.437 58.100 -0.634 0.000 1.261 101 Y CB -0.242 37.477 38.460 -1.235 0.000 1.096 101 Y HN 0.399 nan 8.280 nan 0.000 0.546 102 Y N -0.736 119.663 120.300 0.165 0.000 2.720 102 Y HA 0.520 5.068 4.550 -0.002 0.000 0.277 102 Y C 1.629 177.561 175.900 0.055 0.000 1.144 102 Y CA -0.888 57.273 58.100 0.101 0.000 1.221 102 Y CB 0.317 38.834 38.460 0.095 0.000 1.163 102 Y HN 0.151 nan 8.280 nan 0.000 0.537 103 G N 0.458 109.325 108.800 0.113 0.000 2.168 103 G HA2 -0.300 3.658 3.960 -0.002 0.000 0.257 103 G HA3 -0.300 3.658 3.960 -0.002 0.000 0.257 103 G C -0.107 174.827 174.900 0.057 0.000 0.997 103 G CA 0.061 45.206 45.100 0.075 0.000 0.708 103 G HN 0.487 nan 8.290 nan 0.000 0.520 104 E N 1.607 121.842 120.200 0.058 0.000 2.180 104 E HA 0.395 4.743 4.350 -0.002 0.000 0.283 104 E C 0.958 177.561 176.600 0.005 0.000 1.061 104 E CA 0.279 56.698 56.400 0.032 0.000 0.861 104 E CB 0.663 30.385 29.700 0.037 0.000 1.056 104 E HN 0.482 nan 8.360 nan 0.000 0.407 105 T N 0.452 115.006 114.554 -0.001 0.000 2.862 105 T HA 0.132 4.481 4.350 -0.002 0.000 0.276 105 T C 1.064 175.754 174.700 -0.017 0.000 0.974 105 T CA -0.823 61.271 62.100 -0.009 0.000 0.966 105 T CB 0.823 69.688 68.868 -0.005 0.000 1.072 105 T HN 0.181 nan 8.240 nan 0.000 0.538 106 N N 1.278 119.965 118.700 -0.021 0.000 2.149 106 N HA -0.133 4.606 4.740 -0.002 0.000 0.188 106 N C 1.854 177.349 175.510 -0.025 0.000 1.019 106 N CA 1.469 54.503 53.050 -0.027 0.000 0.857 106 N CB -0.301 38.169 38.487 -0.029 0.000 0.997 106 N HN 0.786 nan 8.380 nan 0.000 0.426 107 E N 0.705 120.894 120.200 -0.018 0.000 2.107 107 E HA -0.058 4.290 4.350 -0.002 0.000 0.191 107 E C 2.108 178.694 176.600 -0.023 0.000 0.982 107 E CA 0.507 56.896 56.400 -0.017 0.000 0.809 107 E CB -0.521 29.174 29.700 -0.010 0.000 0.756 107 E HN 0.399 nan 8.360 nan 0.000 0.459 108 I N 1.295 121.852 120.570 -0.022 0.000 2.252 108 I HA -0.205 3.964 4.170 -0.002 0.000 0.245 108 I C 2.495 178.589 176.117 -0.037 0.000 1.102 108 I CA 0.615 61.898 61.300 -0.028 0.000 1.385 108 I CB -0.101 37.887 38.000 -0.020 0.000 1.064 108 I HN -0.087 nan 8.210 nan 0.000 0.414 109 V N 1.087 120.981 119.914 -0.033 0.000 2.332 109 V HA -0.331 3.788 4.120 -0.002 0.000 0.248 109 V C 2.715 178.777 176.094 -0.053 0.000 1.055 109 V CA 2.070 64.346 62.300 -0.040 0.000 1.038 109 V CB -1.063 30.738 31.823 -0.035 0.000 0.651 109 V HN 0.509 nan 8.190 nan 0.000 0.450 110 A N -0.293 122.499 122.820 -0.047 0.000 1.940 110 A HA -0.258 4.061 4.320 -0.002 0.000 0.219 110 A C 2.003 179.551 177.584 -0.059 0.000 1.176 110 A CA 2.055 54.060 52.037 -0.053 0.000 0.631 110 A CB -0.560 18.419 19.000 -0.036 0.000 0.814 110 A HN 0.557 nan 8.150 nan 0.000 0.446 111 D N -0.282 120.086 120.400 -0.053 0.000 2.149 111 D HA -0.082 4.556 4.640 -0.002 0.000 0.201 111 D C 1.944 178.198 176.300 -0.076 0.000 0.972 111 D CA 1.148 55.114 54.000 -0.057 0.000 0.835 111 D CB -0.227 40.543 40.800 -0.051 0.000 0.966 111 D HN 0.487 nan 8.370 nan 0.000 0.476 112 K N 0.540 120.890 120.400 -0.083 0.000 2.026 112 K HA -0.073 4.245 4.320 -0.002 0.000 0.208 112 K C 2.237 178.765 176.600 -0.120 0.000 1.048 112 K CA 0.625 56.848 56.287 -0.105 0.000 0.929 112 K CB -0.228 32.213 32.500 -0.099 0.000 0.713 112 K HN -0.013 nan 8.250 nan 0.000 0.439 113 V N 1.674 121.522 119.914 -0.110 0.000 2.287 113 V HA -0.299 3.820 4.120 -0.002 0.000 0.248 113 V C 2.444 178.461 176.094 -0.129 0.000 1.053 113 V CA 2.155 64.379 62.300 -0.127 0.000 1.027 113 V CB -0.757 30.985 31.823 -0.134 0.000 0.646 113 V HN 0.389 nan 8.190 nan 0.000 0.447 114 A N -0.202 122.552 122.820 -0.111 0.000 1.908 114 A HA -0.151 4.168 4.320 -0.002 0.000 0.218 114 A C 2.417 179.954 177.584 -0.078 0.000 1.181 114 A CA 2.244 54.223 52.037 -0.096 0.000 0.627 114 A CB -0.817 18.140 19.000 -0.073 0.000 0.818 114 A HN 0.601 nan 8.150 nan 0.000 0.445 115 A N -0.197 122.575 122.820 -0.081 0.000 1.902 115 A HA 0.165 4.484 4.320 -0.002 0.000 0.217 115 A C 2.518 180.062 177.584 -0.068 0.000 1.181 115 A CA 2.130 54.125 52.037 -0.070 0.000 0.623 115 A CB -1.046 17.904 19.000 -0.084 0.000 0.818 115 A HN 1.046 nan 8.150 nan 0.000 0.443 116 A N -0.490 122.256 122.820 -0.122 0.000 1.858 116 A HA -0.042 4.276 4.320 -0.002 0.000 0.216 116 A C 2.244 179.851 177.584 0.038 0.000 1.190 116 A CA 1.906 53.856 52.037 -0.145 0.000 0.617 116 A CB -1.154 17.679 19.000 -0.278 0.000 0.827 116 A HN 0.418 nan 8.150 nan 0.000 0.443 117 V N 0.003 119.898 119.914 -0.033 0.000 2.282 117 V HA -0.307 3.811 4.120 -0.002 0.000 0.249 117 V C 3.070 179.163 176.094 -0.001 0.000 1.057 117 V CA 2.143 64.422 62.300 -0.035 0.000 1.032 117 V CB -1.296 30.460 31.823 -0.113 0.000 0.645 117 V HN 0.642 nan 8.190 nan 0.000 0.447 118 A N -0.625 122.191 122.820 -0.007 0.000 1.978 118 A HA -0.201 4.118 4.320 -0.002 0.000 0.220 118 A C 2.261 179.870 177.584 0.040 0.000 1.170 118 A CA 2.203 54.244 52.037 0.006 0.000 0.636 118 A CB -0.495 18.503 19.000 -0.003 0.000 0.810 118 A HN 0.543 nan 8.150 nan 0.000 0.448 119 S N -1.709 114.050 115.700 0.100 0.000 2.605 119 S HA 0.381 4.850 4.470 -0.002 0.000 0.217 119 S C 1.278 175.959 174.600 0.136 0.000 0.958 119 S CA 0.707 59.004 58.200 0.161 0.000 0.919 119 S CB 0.122 63.502 63.200 0.301 0.000 0.780 119 S HN 1.627 nan 8.310 nan 0.000 0.507 120 G N 0.950 109.796 108.800 0.078 0.000 2.141 120 G HA2 -0.236 3.722 3.960 -0.002 0.000 0.231 120 G HA3 -0.236 3.722 3.960 -0.002 0.000 0.231 120 G C -0.075 174.749 174.900 -0.127 0.000 0.984 120 G CA -0.481 44.593 45.100 -0.043 0.000 0.660 120 G HN 0.403 nan 8.290 nan 0.000 0.525 121 F N 0.312 120.193 119.950 -0.116 0.000 2.370 121 F HA 0.751 5.278 4.527 -0.001 0.000 0.324 121 F C 1.033 176.652 175.800 -0.302 0.000 1.116 121 F CA -0.768 57.129 58.000 -0.172 0.000 1.123 121 F CB 0.868 39.794 39.000 -0.123 0.000 1.238 121 F HN -0.091 nan 8.300 nan 0.000 0.536 122 M N 2.695 122.081 119.600 -0.357 0.000 2.108 122 M HA 0.335 4.813 4.480 -0.002 0.000 0.354 122 M C -0.951 175.067 176.300 -0.470 0.000 1.229 122 M CA -0.458 54.407 55.300 -0.725 0.000 1.081 122 M CB 0.998 32.422 32.600 -1.961 0.000 1.606 122 M HN 0.149 nan 8.290 nan 0.000 0.467 123 V N 5.484 125.230 119.914 -0.280 0.000 2.555 123 V HA 0.498 4.616 4.120 -0.002 0.000 0.302 123 V C 0.105 176.173 176.094 -0.044 0.000 1.038 123 V CA -0.665 61.566 62.300 -0.115 0.000 0.887 123 V CB 2.247 34.003 31.823 -0.113 0.000 0.991 123 V HN 0.660 nan 8.190 nan 0.000 0.434 124 I N 4.273 124.878 120.570 0.057 0.000 2.313 124 I HA 0.477 4.646 4.170 -0.002 0.000 0.286 124 I C 0.615 176.761 176.117 0.048 0.000 1.091 124 I CA -0.213 61.146 61.300 0.099 0.000 1.216 124 I CB 1.022 39.130 38.000 0.181 0.000 1.434 124 I HN 0.686 nan 8.210 nan 0.000 0.487 125 A N 6.093 128.922 122.820 0.015 0.000 2.302 125 A HA 0.454 4.773 4.320 -0.002 0.000 0.295 125 A C -0.118 177.466 177.584 -0.001 0.000 1.235 125 A CA -0.319 51.712 52.037 -0.009 0.000 0.876 125 A CB 0.122 19.096 19.000 -0.043 0.000 1.133 125 A HN 0.753 nan 8.150 nan 0.000 0.533 126 C N 3.282 122.571 119.300 -0.018 0.000 2.401 126 C HA 0.731 5.190 4.460 -0.002 0.000 0.365 126 C C 0.471 175.418 174.990 -0.072 0.000 1.250 126 C CA -0.351 58.631 59.018 -0.058 0.000 2.131 126 C CB -0.781 26.891 27.740 -0.113 0.000 2.445 126 C HN 0.777 nan 8.230 nan 0.000 0.550 127 I N 0.292 120.817 120.570 -0.075 0.000 3.095 127 I HA 1.020 5.189 4.170 -0.002 0.000 0.310 127 I C -0.249 175.817 176.117 -0.085 0.000 1.196 127 I CA -0.489 60.781 61.300 -0.050 0.000 0.985 127 I CB 2.312 40.315 38.000 0.005 0.000 1.250 127 I HN 0.835 nan 8.210 nan 0.000 0.446 128 G N 2.215 110.989 108.800 -0.043 0.000 2.376 128 G HA2 0.356 4.315 3.960 -0.002 0.000 0.302 128 G HA3 0.356 4.315 3.960 -0.002 0.000 0.302 128 G C -2.026 172.889 174.900 0.025 0.000 1.586 128 G CA -0.649 44.402 45.100 -0.081 0.000 0.907 128 G HN 1.009 nan 8.290 nan 0.000 0.655 129 E N 0.057 120.352 120.200 0.158 0.000 2.222 129 E HA 0.726 5.075 4.350 -0.002 0.000 0.267 129 E C 0.313 177.029 176.600 0.195 0.000 0.963 129 E CA -0.245 56.246 56.400 0.152 0.000 0.837 129 E CB 1.702 31.499 29.700 0.161 0.000 1.183 129 E HN 0.734 nan 8.360 nan 0.000 0.403 130 T N -0.654 113.972 114.554 0.120 0.000 2.810 130 T HA 0.216 4.565 4.350 -0.002 0.000 0.277 130 T C 1.554 176.358 174.700 0.173 0.000 0.973 130 T CA -0.815 61.362 62.100 0.129 0.000 0.949 130 T CB 0.645 69.546 68.868 0.054 0.000 1.075 130 T HN 0.530 nan 8.240 nan 0.000 0.537 131 L N 0.533 121.861 121.223 0.175 0.000 1.990 131 L HA -0.195 4.144 4.340 -0.002 0.000 0.213 131 L C 3.151 180.056 176.870 0.059 0.000 1.072 131 L CA 2.246 57.179 54.840 0.156 0.000 0.755 131 L CB -0.601 41.536 42.059 0.130 0.000 0.889 131 L HN 0.930 nan 8.230 nan 0.000 0.432 132 Q N 0.314 120.140 119.800 0.043 0.000 2.061 132 Q HA -0.277 4.061 4.340 -0.002 0.000 0.204 132 Q C 1.710 177.710 176.000 -0.001 0.000 0.984 132 Q CA 2.267 58.080 55.803 0.016 0.000 0.846 132 Q CB -0.198 28.550 28.738 0.017 0.000 0.902 132 Q HN 0.645 nan 8.270 nan 0.000 0.421 133 E N 0.064 120.267 120.200 0.006 0.000 2.208 133 E HA -0.181 4.168 4.350 -0.002 0.000 0.193 133 E C 2.114 178.688 176.600 -0.044 0.000 0.988 133 E CA 1.078 57.473 56.400 -0.008 0.000 0.828 133 E CB -0.091 29.617 29.700 0.013 0.000 0.763 133 E HN 0.294 nan 8.360 nan 0.000 0.478 134 R N 1.862 122.317 120.500 -0.075 0.000 2.057 134 R HA -0.087 4.252 4.340 -0.002 0.000 0.229 134 R C 1.782 177.975 176.300 -0.178 0.000 1.136 134 R CA 1.549 57.524 56.100 -0.209 0.000 0.952 134 R CB -0.166 29.860 30.300 -0.458 0.000 0.848 134 R HN 0.053 nan 8.270 nan 0.000 0.430 135 E N 0.458 120.587 120.200 -0.118 0.000 2.204 135 E HA -0.103 4.246 4.350 -0.002 0.000 0.195 135 E C 0.994 177.556 176.600 -0.063 0.000 0.990 135 E CA 1.441 57.790 56.400 -0.085 0.000 0.821 135 E CB 0.032 29.706 29.700 -0.043 0.000 0.750 135 E HN 0.548 nan 8.360 nan 0.000 0.477 136 S N -0.527 115.141 115.700 -0.052 0.000 2.614 136 S HA 0.297 4.765 4.470 -0.002 0.000 0.230 136 S C 1.263 175.837 174.600 -0.043 0.000 0.952 136 S CA 0.056 58.233 58.200 -0.038 0.000 0.949 136 S CB 0.583 63.768 63.200 -0.025 0.000 0.786 136 S HN 0.315 nan 8.310 nan 0.000 0.478 137 G N 1.742 110.504 108.800 -0.063 0.000 2.273 137 G HA2 -0.313 3.646 3.960 -0.002 0.000 0.280 137 G HA3 -0.313 3.646 3.960 -0.002 0.000 0.280 137 G C 0.516 175.387 174.900 -0.049 0.000 1.047 137 G CA 0.322 45.384 45.100 -0.063 0.000 0.869 137 G HN 0.533 nan 8.290 nan 0.000 0.502 138 R N -0.766 119.705 120.500 -0.047 0.000 2.393 138 R HA 0.236 4.574 4.340 -0.002 0.000 0.244 138 R C 2.510 178.797 176.300 -0.022 0.000 0.920 138 R CA 0.825 56.907 56.100 -0.029 0.000 1.076 138 R CB -0.069 30.219 30.300 -0.019 0.000 1.119 138 R HN 0.377 nan 8.270 nan 0.000 0.524 139 T N 0.456 114.990 114.554 -0.033 0.000 2.597 139 T HA -0.289 4.060 4.350 -0.002 0.000 0.267 139 T C 1.933 176.635 174.700 0.003 0.000 1.053 139 T CA 1.898 63.996 62.100 -0.004 0.000 1.165 139 T CB -0.317 68.537 68.868 -0.024 0.000 0.863 139 T HN 0.408 nan 8.240 nan 0.000 0.427 140 A N 0.997 123.809 122.820 -0.014 0.000 1.908 140 A HA -0.097 4.222 4.320 -0.002 0.000 0.218 140 A C 2.639 180.210 177.584 -0.022 0.000 1.181 140 A CA 1.934 53.963 52.037 -0.014 0.000 0.627 140 A CB -1.101 17.896 19.000 -0.005 0.000 0.818 140 A HN 0.398 nan 8.150 nan 0.000 0.445 141 V N -0.591 119.313 119.914 -0.016 0.000 2.261 141 V HA -0.229 3.889 4.120 -0.002 0.000 0.246 141 V C 2.484 178.559 176.094 -0.032 0.000 1.047 141 V CA 1.958 64.247 62.300 -0.019 0.000 1.015 141 V CB -1.253 30.564 31.823 -0.011 0.000 0.642 141 V HN 0.337 nan 8.190 nan 0.000 0.446 142 V N 0.849 120.752 119.914 -0.019 0.000 2.237 142 V HA -0.219 3.900 4.120 -0.002 0.000 0.245 142 V C 2.706 178.782 176.094 -0.031 0.000 1.046 142 V CA 2.251 64.541 62.300 -0.016 0.000 1.007 142 V CB -0.642 31.186 31.823 0.009 0.000 0.638 142 V HN 0.536 nan 8.190 nan 0.000 0.445 143 V N -0.539 119.369 119.914 -0.009 0.000 2.332 143 V HA -0.245 3.874 4.120 -0.002 0.000 0.248 143 V C 2.172 178.182 176.094 -0.140 0.000 1.055 143 V CA 2.227 64.515 62.300 -0.020 0.000 1.038 143 V CB -0.797 31.067 31.823 0.069 0.000 0.651 143 V HN 0.486 nan 8.190 nan 0.000 0.450 144 L N 0.256 121.366 121.223 -0.190 0.000 2.093 144 L HA -0.099 4.240 4.340 -0.002 0.000 0.208 144 L C 2.819 179.459 176.870 -0.383 0.000 1.085 144 L CA 2.000 56.600 54.840 -0.400 0.000 0.755 144 L CB -1.263 40.577 42.059 -0.366 0.000 0.904 144 L HN 0.361 nan 8.230 nan 0.000 0.435 145 T N -0.762 113.676 114.554 -0.192 0.000 2.777 145 T HA -0.200 4.149 4.350 -0.002 0.000 0.266 145 T C 1.936 176.554 174.700 -0.135 0.000 1.040 145 T CA 1.231 63.252 62.100 -0.131 0.000 1.141 145 T CB -0.124 68.704 68.868 -0.066 0.000 0.868 145 T HN 0.367 nan 8.240 nan 0.000 0.444 146 Q N -0.005 119.721 119.800 -0.124 0.000 2.030 146 Q HA -0.100 4.239 4.340 -0.002 0.000 0.204 146 Q C 2.329 178.252 176.000 -0.127 0.000 0.986 146 Q CA 1.229 56.973 55.803 -0.098 0.000 0.843 146 Q CB -0.302 28.395 28.738 -0.068 0.000 0.904 146 Q HN 0.324 nan 8.270 nan 0.000 0.420 147 I N 0.790 121.230 120.570 -0.217 0.000 2.252 147 I HA -0.188 3.981 4.170 -0.002 0.000 0.245 147 I C 2.066 178.022 176.117 -0.268 0.000 1.102 147 I CA 1.278 62.427 61.300 -0.251 0.000 1.385 147 I CB -0.950 36.836 38.000 -0.357 0.000 1.064 147 I HN 0.126 nan 8.210 nan 0.000 0.414 148 A N 0.438 123.023 122.820 -0.391 0.000 1.940 148 A HA -0.161 4.158 4.320 -0.002 0.000 0.219 148 A C 2.533 180.132 177.584 0.024 0.000 1.176 148 A CA 2.041 54.004 52.037 -0.124 0.000 0.631 148 A CB -1.200 17.758 19.000 -0.069 0.000 0.814 148 A HN 0.496 nan 8.150 nan 0.000 0.446 149 A N 0.092 122.896 122.820 -0.027 0.000 1.865 149 A HA -0.153 4.166 4.320 -0.002 0.000 0.217 149 A C 2.150 179.740 177.584 0.010 0.000 1.191 149 A CA 1.689 53.724 52.037 -0.003 0.000 0.623 149 A CB -0.673 18.311 19.000 -0.026 0.000 0.826 149 A HN 0.514 nan 8.150 nan 0.000 0.444 150 I N -0.337 120.230 120.570 -0.005 0.000 2.142 150 I HA -0.306 3.863 4.170 -0.002 0.000 0.240 150 I C 3.025 179.159 176.117 0.027 0.000 1.078 150 I CA 1.183 62.469 61.300 -0.023 0.000 1.343 150 I CB -0.476 37.492 38.000 -0.054 0.000 1.046 150 I HN 0.371 nan 8.210 nan 0.000 0.405 151 A N 0.405 123.331 122.820 0.177 0.000 1.948 151 A HA -0.288 4.031 4.320 -0.002 0.000 0.220 151 A C 2.345 180.082 177.584 0.255 0.000 1.177 151 A CA 1.831 54.101 52.037 0.388 0.000 0.636 151 A CB -0.642 18.787 19.000 0.714 0.000 0.815 151 A HN 0.332 nan 8.150 nan 0.000 0.449 152 K N -0.525 119.982 120.400 0.178 0.000 2.218 152 K HA -0.170 4.148 4.320 -0.002 0.000 0.205 152 K C 1.158 177.807 176.600 0.083 0.000 1.046 152 K CA 1.468 57.831 56.287 0.126 0.000 0.933 152 K CB -0.032 32.521 32.500 0.087 0.000 0.728 152 K HN 0.403 nan 8.250 nan 0.000 0.454 153 K N 0.006 120.436 120.400 0.050 0.000 2.367 153 K HA 0.149 4.468 4.320 -0.002 0.000 0.194 153 K C 0.682 177.279 176.600 -0.006 0.000 1.027 153 K CA 0.179 56.473 56.287 0.011 0.000 1.075 153 K CB 0.424 32.911 32.500 -0.022 0.000 0.845 153 K HN 0.106 nan 8.250 nan 0.000 0.529 154 L N 1.253 122.478 121.223 0.002 0.000 2.332 154 L HA 0.351 4.690 4.340 -0.002 0.000 0.269 154 L C 0.333 177.248 176.870 0.075 0.000 1.016 154 L CA -1.001 53.817 54.840 -0.036 0.000 0.809 154 L CB 0.945 42.856 42.059 -0.246 0.000 1.280 154 L HN -0.207 nan 8.230 nan 0.000 0.447 155 K N 0.538 120.973 120.400 0.059 0.000 2.095 155 K HA 0.224 4.543 4.320 -0.002 0.000 0.252 155 K C 0.399 177.122 176.600 0.204 0.000 0.977 155 K CA -0.750 55.602 56.287 0.108 0.000 0.900 155 K CB 2.007 34.545 32.500 0.063 0.000 1.060 155 K HN 0.450 nan 8.250 nan 0.000 0.449 156 K N 1.439 121.968 120.400 0.216 0.000 2.089 156 K HA -0.242 4.077 4.320 -0.002 0.000 0.210 156 K C 1.759 178.528 176.600 0.282 0.000 1.048 156 K CA 1.999 58.450 56.287 0.273 0.000 0.926 156 K CB -0.201 32.369 32.500 0.117 0.000 0.714 156 K HN 0.689 nan 8.250 nan 0.000 0.448 157 A N 0.967 123.880 122.820 0.155 0.000 2.067 157 A HA -0.147 4.172 4.320 -0.002 0.000 0.219 157 A C 1.429 179.068 177.584 0.092 0.000 1.158 157 A CA 1.720 53.822 52.037 0.110 0.000 0.661 157 A CB -0.347 18.689 19.000 0.060 0.000 0.801 157 A HN 0.414 nan 8.150 nan 0.000 0.452 158 D N -0.881 119.558 120.400 0.065 0.000 2.178 158 D HA -0.157 4.481 4.640 -0.002 0.000 0.202 158 D C 1.396 177.633 176.300 -0.104 0.000 0.974 158 D CA 0.825 54.788 54.000 -0.062 0.000 0.841 158 D CB -0.403 40.295 40.800 -0.169 0.000 0.953 158 D HN 0.732 nan 8.370 nan 0.000 0.478 159 W N 1.945 123.249 121.300 0.007 0.000 2.341 159 W HA -0.139 4.520 4.660 -0.002 0.000 0.283 159 W C 2.485 179.003 176.519 -0.001 0.000 1.215 159 W CA 1.111 58.463 57.345 0.011 0.000 1.211 159 W CB -0.498 28.976 29.460 0.024 0.000 1.131 159 W HN -0.042 nan 8.180 nan 0.000 0.552 160 A N 0.082 122.992 122.820 0.150 0.000 2.070 160 A HA -0.155 4.163 4.320 -0.002 0.000 0.220 160 A C 1.838 179.428 177.584 0.010 0.000 1.159 160 A CA 1.315 53.402 52.037 0.084 0.000 0.656 160 A CB -0.323 18.709 19.000 0.053 0.000 0.800 160 A HN 0.092 nan 8.150 nan 0.000 0.453 161 K N -0.495 119.874 120.400 -0.052 0.000 2.372 161 K HA 0.298 4.617 4.320 -0.002 0.000 0.200 161 K C -0.337 176.163 176.600 -0.167 0.000 1.022 161 K CA 0.086 56.291 56.287 -0.135 0.000 1.125 161 K CB 0.356 32.766 32.500 -0.150 0.000 0.855 161 K HN 0.272 nan 8.250 nan 0.000 0.524 162 V N 1.547 121.396 119.914 -0.108 0.000 2.547 162 V HA 0.350 4.469 4.120 -0.002 0.000 0.299 162 V C -0.183 175.926 176.094 0.025 0.000 1.040 162 V CA -0.919 61.316 62.300 -0.109 0.000 0.913 162 V CB 2.250 33.912 31.823 -0.269 0.000 0.992 162 V HN -0.206 nan 8.190 nan 0.000 0.449 163 V N 5.390 125.321 119.914 0.027 0.000 2.531 163 V HA 0.496 4.614 4.120 -0.002 0.000 0.301 163 V C -0.564 175.588 176.094 0.097 0.000 1.034 163 V CA -0.588 61.772 62.300 0.101 0.000 0.865 163 V CB 1.918 33.829 31.823 0.147 0.000 0.995 163 V HN 0.572 nan 8.190 nan 0.000 0.424 164 I N 3.886 124.526 120.570 0.117 0.000 2.353 164 I HA 0.661 4.830 4.170 -0.002 0.000 0.293 164 I C 0.495 176.649 176.117 0.062 0.000 0.992 164 I CA -0.468 60.885 61.300 0.089 0.000 1.268 164 I CB 1.450 39.515 38.000 0.108 0.000 1.387 164 I HN 0.713 nan 8.210 nan 0.000 0.478 165 A N 6.865 129.713 122.820 0.047 0.000 2.287 165 A HA 0.457 4.776 4.320 -0.002 0.000 0.317 165 A C -1.167 176.428 177.584 0.017 0.000 1.220 165 A CA -0.512 51.549 52.037 0.039 0.000 0.835 165 A CB 0.502 19.527 19.000 0.041 0.000 1.180 165 A HN 0.575 nan 8.150 nan 0.000 0.500 166 Y N 2.264 122.512 120.300 -0.085 0.000 2.404 166 Y HA 0.451 4.999 4.550 -0.003 0.000 0.344 166 Y C -0.126 175.731 175.900 -0.072 0.000 0.970 166 Y CA -0.306 57.754 58.100 -0.067 0.000 1.180 166 Y CB 0.728 39.153 38.460 -0.058 0.000 1.138 166 Y HN 0.690 nan 8.280 nan 0.000 0.510 167 E N 8.742 128.491 120.200 -0.751 0.000 2.113 167 E HA 0.242 4.591 4.350 -0.002 0.000 0.273 167 E C -2.552 173.434 176.600 -1.023 0.000 0.924 167 E CA -2.397 53.537 56.400 -0.776 0.000 0.764 167 E CB 1.182 30.562 29.700 -0.533 0.000 1.104 167 E HN 0.452 nan 8.360 nan 0.000 0.406 168 P HA 0.016 nan 4.420 nan 0.000 0.231 168 P C 0.824 177.689 177.300 -0.726 0.000 1.811 168 P CA -0.025 62.583 63.100 -0.820 0.000 1.051 168 P CB 0.290 31.505 31.700 -0.808 0.000 1.951 169 V N 1.930 121.612 119.914 -0.387 0.000 2.453 169 V HA -0.203 3.915 4.120 -0.002 0.000 0.252 169 V C 2.289 178.318 176.094 -0.108 0.000 1.068 169 V CA 1.842 64.007 62.300 -0.226 0.000 1.070 169 V CB -1.403 30.337 31.823 -0.138 0.000 0.664 169 V HN 0.553 nan 8.190 nan 0.000 0.461 170 W N 0.832 122.103 121.300 -0.048 0.000 2.421 170 W HA 0.057 4.716 4.660 -0.002 0.000 0.270 170 W C 1.728 178.252 176.519 0.008 0.000 1.233 170 W CA 0.930 58.271 57.345 -0.007 0.000 1.226 170 W CB -0.706 28.770 29.460 0.026 0.000 1.121 170 W HN 0.331 nan 8.180 nan 0.000 0.579 171 A N 0.601 123.116 122.820 -0.508 0.000 2.387 171 A HA 0.354 4.673 4.320 -0.002 0.000 0.234 171 A C 0.394 177.822 177.584 -0.259 0.000 1.253 171 A CA -0.270 51.492 52.037 -0.458 0.000 0.894 171 A CB -0.491 17.923 19.000 -0.975 0.000 0.963 171 A HN 0.180 nan 8.150 nan 0.000 0.508 172 I N 0.235 120.680 120.570 -0.208 0.000 2.306 172 I HA 0.447 4.616 4.170 -0.002 0.000 0.288 172 I C 1.287 177.367 176.117 -0.061 0.000 1.036 172 I CA 0.325 61.543 61.300 -0.137 0.000 1.221 172 I CB 1.056 38.959 38.000 -0.162 0.000 1.385 172 I HN 0.336 nan 8.210 nan 0.000 0.472 173 G N 3.819 112.599 108.800 -0.033 0.000 2.148 173 G HA2 -0.334 3.625 3.960 -0.002 0.000 0.254 173 G HA3 -0.334 3.625 3.960 -0.002 0.000 0.254 173 G C 0.800 175.708 174.900 0.014 0.000 0.981 173 G CA 0.774 45.873 45.100 -0.003 0.000 0.670 173 G HN 0.663 nan 8.290 nan 0.000 0.528 174 T N -3.172 111.394 114.554 0.020 0.000 3.022 174 T HA 0.461 4.810 4.350 -0.002 0.000 0.250 174 T C 2.330 177.063 174.700 0.055 0.000 1.060 174 T CA 1.596 63.725 62.100 0.049 0.000 1.013 174 T CB 0.582 69.503 68.868 0.088 0.000 0.982 174 T HN 2.123 nan 8.240 nan 0.000 0.508 175 G N 1.102 109.928 108.800 0.044 0.000 2.195 175 G HA2 -0.194 3.765 3.960 -0.002 0.000 0.246 175 G HA3 -0.194 3.765 3.960 -0.002 0.000 0.246 175 G C -0.038 174.903 174.900 0.069 0.000 0.984 175 G CA -0.121 45.008 45.100 0.048 0.000 0.633 175 G HN 0.580 nan 8.290 nan 0.000 0.525 176 K N 0.239 120.697 120.400 0.096 0.000 2.098 176 K HA 0.773 5.092 4.320 -0.002 0.000 0.261 176 K C 0.174 176.837 176.600 0.104 0.000 0.987 176 K CA -0.854 55.526 56.287 0.155 0.000 0.916 176 K CB 1.802 34.489 32.500 0.311 0.000 1.039 176 K HN 0.199 nan 8.250 nan 0.000 0.455 177 V N 1.547 121.544 119.914 0.138 0.000 2.555 177 V HA 0.604 4.722 4.120 -0.002 0.000 0.302 177 V C -0.286 175.891 176.094 0.138 0.000 1.038 177 V CA -1.192 61.157 62.300 0.083 0.000 0.887 177 V CB 1.704 33.571 31.823 0.074 0.000 0.991 177 V HN 0.837 nan 8.190 nan 0.000 0.434 178 A N 3.269 126.108 122.820 0.031 0.000 2.304 178 A HA 0.809 5.128 4.320 -0.002 0.000 0.301 178 A C 0.347 178.024 177.584 0.154 0.000 1.132 178 A CA -0.184 51.937 52.037 0.139 0.000 0.819 178 A CB 0.881 19.849 19.000 -0.054 0.000 1.094 178 A HN 0.962 nan 8.150 nan 0.000 0.492 179 T N -0.627 114.039 114.554 0.186 0.000 2.952 179 T HA 0.580 4.928 4.350 -0.002 0.000 0.286 179 T C -2.221 172.494 174.700 0.025 0.000 1.024 179 T CA -1.847 60.306 62.100 0.088 0.000 1.029 179 T CB 1.407 70.325 68.868 0.084 0.000 1.094 179 T HN 0.243 nan 8.240 nan 0.000 0.515 180 P HA -0.088 nan 4.420 nan 0.000 0.218 180 P C 1.348 178.600 177.300 -0.081 0.000 1.148 180 P CA 1.044 64.083 63.100 -0.102 0.000 0.822 180 P CB 0.043 31.695 31.700 -0.080 0.000 0.784 181 Q N -0.535 119.250 119.800 -0.026 0.000 2.119 181 Q HA -0.138 4.200 4.340 -0.002 0.000 0.201 181 Q C 2.284 178.289 176.000 0.009 0.000 0.972 181 Q CA 1.486 57.279 55.803 -0.017 0.000 0.847 181 Q CB -0.896 27.842 28.738 -0.000 0.000 0.903 181 Q HN 0.402 nan 8.270 nan 0.000 0.433 182 Q N -0.208 119.635 119.800 0.071 0.000 2.079 182 Q HA -0.070 4.269 4.340 -0.002 0.000 0.200 182 Q C 2.093 178.188 176.000 0.158 0.000 0.974 182 Q CA 1.269 57.163 55.803 0.152 0.000 0.840 182 Q CB -0.266 28.662 28.738 0.317 0.000 0.898 182 Q HN 0.437 nan 8.270 nan 0.000 0.430 183 A N 1.022 123.904 122.820 0.103 0.000 1.883 183 A HA -0.311 4.008 4.320 -0.002 0.000 0.217 183 A C 2.075 179.606 177.584 -0.089 0.000 1.186 183 A CA 1.874 53.938 52.037 0.043 0.000 0.624 183 A CB -0.713 18.070 19.000 -0.363 0.000 0.822 183 A HN 0.345 nan 8.150 nan 0.000 0.444 184 Q N 0.037 119.745 119.800 -0.154 0.000 2.096 184 Q HA -0.215 4.124 4.340 -0.002 0.000 0.204 184 Q C 1.874 177.843 176.000 -0.052 0.000 0.982 184 Q CA 2.396 58.108 55.803 -0.151 0.000 0.850 184 Q CB -0.427 28.233 28.738 -0.130 0.000 0.901 184 Q HN 0.740 nan 8.270 nan 0.000 0.422 185 E N -0.861 119.322 120.200 -0.029 0.000 2.058 185 E HA -0.212 4.137 4.350 -0.002 0.000 0.194 185 E C 1.800 178.378 176.600 -0.036 0.000 0.997 185 E CA 1.115 57.502 56.400 -0.021 0.000 0.801 185 E CB -0.262 29.433 29.700 -0.010 0.000 0.746 185 E HN 0.531 nan 8.360 nan 0.000 0.450 186 A N 0.420 123.196 122.820 -0.074 0.000 1.898 186 A HA -0.194 4.125 4.320 -0.002 0.000 0.216 186 A C 1.837 179.334 177.584 -0.145 0.000 1.181 186 A CA 1.459 53.350 52.037 -0.243 0.000 0.620 186 A CB -0.837 17.721 19.000 -0.736 0.000 0.819 186 A HN 0.379 nan 8.150 nan 0.000 0.442 187 H N -0.729 118.223 119.070 -0.198 0.000 2.387 187 H HA -0.087 4.467 4.556 -0.003 0.000 0.299 187 H C 2.537 177.834 175.328 -0.052 0.000 1.090 187 H CA 0.947 56.942 56.048 -0.087 0.000 1.332 187 H CB -0.003 29.742 29.762 -0.028 0.000 1.386 187 H HN 0.571 nan 8.280 nan 0.000 0.516 188 A N 1.326 124.192 122.820 0.077 0.000 1.933 188 A HA -0.144 4.174 4.320 -0.002 0.000 0.218 188 A C 2.406 180.007 177.584 0.029 0.000 1.175 188 A CA 1.196 53.255 52.037 0.035 0.000 0.628 188 A CB -0.644 18.362 19.000 0.009 0.000 0.814 188 A HN 0.327 nan 8.150 nan 0.000 0.444 189 L N -0.179 121.052 121.223 0.013 0.000 2.046 189 L HA -0.120 4.218 4.340 -0.002 0.000 0.208 189 L C 2.151 179.058 176.870 0.060 0.000 1.077 189 L CA 1.835 56.689 54.840 0.024 0.000 0.747 189 L CB -0.385 41.667 42.059 -0.011 0.000 0.896 189 L HN 0.407 nan 8.230 nan 0.000 0.432 190 I N -0.659 119.928 120.570 0.028 0.000 2.202 190 I HA -0.261 3.908 4.170 -0.002 0.000 0.242 190 I C 2.780 178.969 176.117 0.120 0.000 1.091 190 I CA 1.458 62.792 61.300 0.056 0.000 1.368 190 I CB -0.367 37.628 38.000 -0.009 0.000 1.058 190 I HN 0.258 nan 8.210 nan 0.000 0.410 191 R N 0.471 121.014 120.500 0.072 0.000 2.092 191 R HA -0.133 4.206 4.340 -0.002 0.000 0.231 191 R C 2.414 178.737 176.300 0.039 0.000 1.119 191 R CA 1.605 57.736 56.100 0.052 0.000 0.970 191 R CB -0.039 30.281 30.300 0.033 0.000 0.864 191 R HN 0.260 nan 8.270 nan 0.000 0.440 192 S N -0.036 115.695 115.700 0.053 0.000 2.368 192 S HA -0.192 4.277 4.470 -0.002 0.000 0.225 192 S C 1.185 175.799 174.600 0.023 0.000 1.030 192 S CA 1.348 59.563 58.200 0.024 0.000 0.999 192 S CB -0.424 62.795 63.200 0.032 0.000 0.844 192 S HN 0.547 nan 8.310 nan 0.000 0.459 193 W N 2.388 123.651 121.300 -0.062 0.000 2.333 193 W HA -0.195 4.463 4.660 -0.003 0.000 0.316 193 W C 2.009 178.464 176.519 -0.107 0.000 1.215 193 W CA 1.317 58.623 57.345 -0.065 0.000 1.278 193 W CB -0.614 28.821 29.460 -0.042 0.000 1.154 193 W HN 0.000 nan 8.180 nan 0.000 0.486 194 V N 0.040 120.022 119.914 0.113 0.000 2.332 194 V HA -0.355 3.764 4.120 -0.002 0.000 0.248 194 V C 2.454 178.337 176.094 -0.352 0.000 1.055 194 V CA 2.201 64.393 62.300 -0.180 0.000 1.038 194 V CB -1.473 30.259 31.823 -0.153 0.000 0.651 194 V HN 0.330 nan 8.190 nan 0.000 0.450 195 S N 0.171 115.736 115.700 -0.225 0.000 2.368 195 S HA -0.198 4.271 4.470 -0.002 0.000 0.225 195 S C 2.309 176.754 174.600 -0.258 0.000 1.030 195 S CA 2.073 60.148 58.200 -0.208 0.000 0.999 195 S CB -0.323 62.799 63.200 -0.129 0.000 0.844 195 S HN 0.834 nan 8.310 nan 0.000 0.459 196 S N -0.033 115.484 115.700 -0.305 0.000 2.395 196 S HA 0.103 4.571 4.470 -0.002 0.000 0.225 196 S C 1.752 176.095 174.600 -0.429 0.000 1.027 196 S CA 0.730 58.740 58.200 -0.317 0.000 0.965 196 S CB -0.299 62.736 63.200 -0.275 0.000 0.812 196 S HN 0.293 nan 8.310 nan 0.000 0.482 197 K N 0.378 120.352 120.400 -0.710 0.000 2.284 197 K HA 0.392 4.711 4.320 -0.002 0.000 0.198 197 K C 1.483 177.766 176.600 -0.528 0.000 1.048 197 K CA 0.516 56.347 56.287 -0.760 0.000 0.987 197 K CB -0.033 31.593 32.500 -1.456 0.000 0.800 197 K HN 0.391 nan 8.250 nan 0.000 0.486 198 I N -2.075 118.183 120.570 -0.520 0.000 3.443 198 I HA 0.332 4.501 4.170 -0.002 0.000 0.277 198 I C 0.814 176.756 176.117 -0.292 0.000 1.169 198 I CA 0.419 61.480 61.300 -0.398 0.000 1.419 198 I CB -0.368 37.264 38.000 -0.613 0.000 1.331 198 I HN 0.033 nan 8.210 nan 0.000 0.458 199 G N 0.013 108.638 108.800 -0.291 0.000 2.352 199 G HA2 0.382 4.340 3.960 -0.002 0.000 0.303 199 G HA3 0.382 4.340 3.960 -0.002 0.000 0.303 199 G C 0.141 174.935 174.900 -0.176 0.000 1.593 199 G CA -0.136 44.846 45.100 -0.197 0.000 0.963 199 G HN 0.167 nan 8.290 nan 0.000 0.685 200 A N 0.202 122.946 122.820 -0.126 0.000 2.014 200 A HA 0.146 4.465 4.320 -0.002 0.000 0.218 200 A C 2.041 179.577 177.584 -0.080 0.000 1.163 200 A CA 2.370 54.347 52.037 -0.100 0.000 0.652 200 A CB -0.403 18.551 19.000 -0.077 0.000 0.808 200 A HN 0.937 nan 8.150 nan 0.000 0.449 201 D N 0.271 120.628 120.400 -0.072 0.000 2.117 201 D HA -0.125 4.513 4.640 -0.002 0.000 0.198 201 D C 1.728 178.000 176.300 -0.047 0.000 0.982 201 D CA 1.536 55.508 54.000 -0.046 0.000 0.828 201 D CB -1.100 39.681 40.800 -0.032 0.000 0.967 201 D HN 0.207 nan 8.370 nan 0.000 0.464 202 V N 1.446 121.309 119.914 -0.084 0.000 2.261 202 V HA -0.210 3.909 4.120 -0.002 0.000 0.246 202 V C 2.837 178.873 176.094 -0.096 0.000 1.047 202 V CA 2.039 64.281 62.300 -0.096 0.000 1.015 202 V CB -1.096 30.587 31.823 -0.234 0.000 0.642 202 V HN 0.391 nan 8.190 nan 0.000 0.446 203 A N 0.510 123.247 122.820 -0.137 0.000 1.940 203 A HA -0.143 4.176 4.320 -0.002 0.000 0.219 203 A C 2.367 179.928 177.584 -0.039 0.000 1.176 203 A CA 2.045 54.023 52.037 -0.098 0.000 0.631 203 A CB -1.188 17.747 19.000 -0.110 0.000 0.814 203 A HN 0.569 nan 8.150 nan 0.000 0.446 204 G N -1.100 107.680 108.800 -0.034 0.000 2.484 204 G HA2 -0.071 3.888 3.960 -0.002 0.000 0.218 204 G HA3 -0.071 3.888 3.960 -0.002 0.000 0.218 204 G C 1.288 176.194 174.900 0.010 0.000 1.130 204 G CA 0.851 45.943 45.100 -0.012 0.000 0.784 204 G HN 0.488 nan 8.290 nan 0.000 0.543 205 E N -0.556 119.655 120.200 0.019 0.000 2.415 205 E HA 0.118 4.466 4.350 -0.002 0.000 0.197 205 E C 0.744 177.387 176.600 0.071 0.000 1.007 205 E CA -0.498 55.929 56.400 0.045 0.000 0.890 205 E CB 0.087 29.818 29.700 0.052 0.000 0.891 205 E HN 0.353 nan 8.360 nan 0.000 0.496 206 L N 2.297 123.564 121.223 0.073 0.000 2.499 206 L HA 0.059 4.397 4.340 -0.002 0.000 0.273 206 L C -0.195 176.739 176.870 0.107 0.000 1.195 206 L CA 0.171 55.080 54.840 0.114 0.000 0.882 206 L CB 0.362 42.490 42.059 0.116 0.000 1.133 206 L HN -0.285 nan 8.230 nan 0.000 0.483 207 R N 5.587 126.164 120.500 0.127 0.000 2.254 207 R HA 0.586 4.925 4.340 -0.002 0.000 0.318 207 R C -0.910 175.461 176.300 0.119 0.000 1.031 207 R CA -0.051 56.122 56.100 0.121 0.000 0.905 207 R CB 0.745 31.126 30.300 0.135 0.000 1.050 207 R HN 0.635 nan 8.270 nan 0.000 0.456 208 I N 5.286 125.921 120.570 0.108 0.000 2.411 208 I HA 0.301 4.469 4.170 -0.002 0.000 0.284 208 I C -0.540 175.657 176.117 0.133 0.000 1.012 208 I CA -0.611 60.725 61.300 0.059 0.000 1.119 208 I CB 1.060 39.039 38.000 -0.034 0.000 1.261 208 I HN 0.275 nan 8.210 nan 0.000 0.448 209 L N 5.339 126.638 121.223 0.127 0.000 2.343 209 L HA 0.424 4.762 4.340 -0.002 0.000 0.275 209 L C -0.635 176.456 176.870 0.368 0.000 1.056 209 L CA -0.975 53.997 54.840 0.221 0.000 0.804 209 L CB 0.892 43.047 42.059 0.160 0.000 1.203 209 L HN 0.431 nan 8.230 nan 0.000 0.440 210 Y N 0.803 121.324 120.300 0.368 0.000 2.365 210 Y HA 0.434 4.983 4.550 -0.003 0.000 0.340 210 Y C 0.788 176.904 175.900 0.360 0.000 1.016 210 Y CA -0.868 57.525 58.100 0.487 0.000 1.196 210 Y CB 1.504 40.242 38.460 0.463 0.000 1.167 210 Y HN 0.607 nan 8.280 nan 0.000 0.509 211 G N 4.185 112.775 108.800 -0.350 0.000 3.805 211 G HA2 0.344 4.303 3.960 -0.002 0.000 0.290 211 G HA3 0.344 4.303 3.960 -0.002 0.000 0.290 211 G C 0.474 175.034 174.900 -0.566 0.000 1.077 211 G CA 0.134 45.039 45.100 -0.325 0.000 0.852 211 G HN 0.992 nan 8.290 nan 0.000 0.531 212 G N 0.057 108.156 108.800 -1.169 0.000 2.531 212 G HA2 0.367 4.325 3.960 -0.002 0.000 0.253 212 G HA3 0.367 4.325 3.960 -0.002 0.000 0.253 212 G C 0.195 174.933 174.900 -0.269 0.000 1.439 212 G CA -0.154 44.503 45.100 -0.739 0.000 1.056 212 G HN 0.260 nan 8.290 nan 0.000 0.555 213 S N -0.604 115.055 115.700 -0.068 0.000 2.414 213 S HA 0.384 4.853 4.470 -0.002 0.000 0.290 213 S C -0.265 174.387 174.600 0.086 0.000 1.160 213 S CA -0.577 57.629 58.200 0.010 0.000 1.069 213 S CB -0.575 62.626 63.200 0.002 0.000 1.012 213 S HN 0.421 nan 8.310 nan 0.000 0.510 214 V N 6.452 126.387 119.914 0.035 0.000 2.495 214 V HA 0.584 4.703 4.120 -0.002 0.000 0.298 214 V C -0.152 175.903 176.094 -0.066 0.000 1.031 214 V CA -0.975 61.295 62.300 -0.049 0.000 0.871 214 V CB 1.676 33.373 31.823 -0.211 0.000 0.988 214 V HN 0.987 nan 8.190 nan 0.000 0.432 215 N N 2.416 121.064 118.700 -0.088 0.000 2.831 215 N HA 0.522 5.261 4.740 -0.002 0.000 0.276 215 N C 0.965 176.429 175.510 -0.077 0.000 1.416 215 N CA -0.165 52.855 53.050 -0.050 0.000 0.799 215 N CB 1.045 39.525 38.487 -0.012 0.000 1.554 215 N HN 0.459 nan 8.380 nan 0.000 0.541 216 G N -0.423 108.354 108.800 -0.038 0.000 2.432 216 G HA2 -0.239 3.719 3.960 -0.002 0.000 0.219 216 G HA3 -0.239 3.719 3.960 -0.002 0.000 0.219 216 G C 1.002 175.877 174.900 -0.041 0.000 1.135 216 G CA 0.719 45.794 45.100 -0.043 0.000 0.767 216 G HN 0.562 nan 8.290 nan 0.000 0.550 217 K N 0.773 121.156 120.400 -0.029 0.000 2.031 217 K HA -0.071 4.248 4.320 -0.002 0.000 0.205 217 K C 2.108 178.694 176.600 -0.023 0.000 1.049 217 K CA 1.330 57.605 56.287 -0.019 0.000 0.939 217 K CB -0.064 32.431 32.500 -0.009 0.000 0.717 217 K HN 0.447 nan 8.250 nan 0.000 0.438 218 N N 0.232 118.911 118.700 -0.035 0.000 2.280 218 N HA 0.050 4.789 4.740 -0.002 0.000 0.192 218 N C 1.267 176.749 175.510 -0.046 0.000 1.109 218 N CA 0.642 53.674 53.050 -0.030 0.000 0.855 218 N CB 0.149 38.626 38.487 -0.018 0.000 0.974 218 N HN 0.020 nan 8.380 nan 0.000 0.482 219 A N 1.526 124.282 122.820 -0.108 0.000 1.908 219 A HA -0.150 4.168 4.320 -0.002 0.000 0.218 219 A C 2.346 179.996 177.584 0.109 0.000 1.181 219 A CA 1.622 53.560 52.037 -0.165 0.000 0.627 219 A CB -0.664 18.146 19.000 -0.316 0.000 0.818 219 A HN 0.372 nan 8.150 nan 0.000 0.445 220 R N -0.594 119.952 120.500 0.076 0.000 2.081 220 R HA -0.096 4.242 4.340 -0.002 0.000 0.235 220 R C 2.123 178.504 176.300 0.136 0.000 1.131 220 R CA 2.252 58.429 56.100 0.129 0.000 0.960 220 R CB -0.925 29.415 30.300 0.066 0.000 0.856 220 R HN 0.453 nan 8.270 nan 0.000 0.436 221 T N 1.183 115.781 114.554 0.073 0.000 2.720 221 T HA -0.159 4.190 4.350 -0.002 0.000 0.268 221 T C 1.732 176.461 174.700 0.048 0.000 1.037 221 T CA 1.677 63.802 62.100 0.041 0.000 1.144 221 T CB -0.211 68.665 68.868 0.013 0.000 0.864 221 T HN 0.155 nan 8.240 nan 0.000 0.444 222 L N -0.631 120.650 121.223 0.098 0.000 2.027 222 L HA -0.060 4.279 4.340 -0.002 0.000 0.206 222 L C 2.379 179.338 176.870 0.148 0.000 1.074 222 L CA 1.401 56.307 54.840 0.110 0.000 0.745 222 L CB -0.533 41.659 42.059 0.222 0.000 0.898 222 L HN 0.233 nan 8.230 nan 0.000 0.433 223 Y N 0.724 121.147 120.300 0.205 0.000 2.333 223 Y HA -0.256 4.293 4.550 -0.001 0.000 0.290 223 Y C 2.569 178.458 175.900 -0.020 0.000 1.144 223 Y CA 1.310 59.440 58.100 0.050 0.000 1.228 223 Y CB -0.212 38.320 38.460 0.120 0.000 0.985 223 Y HN 0.225 nan 8.280 nan 0.000 0.542 224 Q N 0.118 119.893 119.800 -0.042 0.000 2.181 224 Q HA -0.192 4.146 4.340 -0.002 0.000 0.205 224 Q C 0.442 176.332 176.000 -0.184 0.000 0.980 224 Q CA 0.884 56.627 55.803 -0.100 0.000 0.862 224 Q CB -0.179 28.547 28.738 -0.019 0.000 0.905 224 Q HN 0.491 nan 8.270 nan 0.000 0.429 225 Q N 0.847 120.530 119.800 -0.195 0.000 2.315 225 Q HA -0.059 4.280 4.340 -0.002 0.000 0.289 225 Q C 0.785 176.646 176.000 -0.231 0.000 1.044 225 Q CA 0.128 55.814 55.803 -0.195 0.000 0.920 225 Q CB 0.431 29.047 28.738 -0.203 0.000 1.214 225 Q HN 0.078 nan 8.270 nan 0.000 0.392 226 R N 2.382 122.785 120.500 -0.161 0.000 2.139 226 R HA -0.157 4.182 4.340 -0.002 0.000 0.243 226 R C 0.270 176.494 176.300 -0.127 0.000 1.145 226 R CA 1.657 57.675 56.100 -0.137 0.000 0.976 226 R CB 0.070 30.319 30.300 -0.085 0.000 0.866 226 R HN 0.604 nan 8.270 nan 0.000 0.449 227 D N -0.652 119.678 120.400 -0.118 0.000 2.395 227 D HA 0.082 4.720 4.640 -0.002 0.000 0.213 227 D C -0.548 175.763 176.300 0.019 0.000 1.110 227 D CA -0.016 53.965 54.000 -0.032 0.000 0.835 227 D CB 0.807 41.633 40.800 0.044 0.000 0.965 227 D HN -0.078 nan 8.370 nan 0.000 0.505 228 V N 1.787 121.590 119.914 -0.184 0.000 2.364 228 V HA 0.149 4.267 4.120 -0.002 0.000 0.272 228 V C 0.557 176.537 176.094 -0.191 0.000 1.036 228 V CA -0.296 61.883 62.300 -0.203 0.000 0.880 228 V CB 1.081 32.668 31.823 -0.395 0.000 0.991 228 V HN 0.019 nan 8.190 nan 0.000 0.460 229 N N 3.692 122.399 118.700 0.012 0.000 2.273 229 N HA 0.523 5.261 4.740 -0.002 0.000 0.231 229 N C 0.461 176.042 175.510 0.118 0.000 1.134 229 N CA 0.280 53.370 53.050 0.066 0.000 0.856 229 N CB 0.992 39.537 38.487 0.096 0.000 1.068 229 N HN 0.894 nan 8.380 nan 0.000 0.510 230 G N 0.082 108.817 108.800 -0.108 0.000 2.320 230 G HA2 0.158 4.117 3.960 -0.002 0.000 0.274 230 G HA3 0.158 4.117 3.960 -0.002 0.000 0.274 230 G C -2.006 172.439 174.900 -0.757 0.000 1.324 230 G CA -0.985 43.888 45.100 -0.379 0.000 0.957 230 G HN 0.027 nan 8.290 nan 0.000 0.481 231 F N -1.019 119.060 119.950 0.215 0.000 2.613 231 F HA 0.746 5.271 4.527 -0.003 0.000 0.310 231 F C -0.356 175.545 175.800 0.169 0.000 1.085 231 F CA -0.828 57.304 58.000 0.221 0.000 0.945 231 F CB 2.277 41.401 39.000 0.207 0.000 1.298 231 F HN 0.491 nan 8.300 nan 0.000 0.455 232 L N 3.399 124.829 121.223 0.346 0.000 2.337 232 L HA 0.718 5.057 4.340 -0.002 0.000 0.269 232 L C -1.354 175.631 176.870 0.192 0.000 1.018 232 L CA -0.407 54.561 54.840 0.212 0.000 0.876 232 L CB 0.734 42.876 42.059 0.137 0.000 1.236 232 L HN 0.367 nan 8.230 nan 0.000 0.436 233 V N 4.590 124.632 119.914 0.213 0.000 2.539 233 V HA 0.705 4.823 4.120 -0.002 0.000 0.292 233 V C 0.987 177.145 176.094 0.107 0.000 1.045 233 V CA 0.125 62.529 62.300 0.174 0.000 0.945 233 V CB 0.911 32.902 31.823 0.281 0.000 0.993 233 V HN 0.789 nan 8.190 nan 0.000 0.464 234 G N 2.525 111.378 108.800 0.089 0.000 3.348 234 G HA2 0.333 4.292 3.960 -0.002 0.000 0.180 234 G HA3 0.333 4.292 3.960 -0.002 0.000 0.180 234 G C 1.369 176.319 174.900 0.082 0.000 1.915 234 G CA 0.415 45.561 45.100 0.075 0.000 0.937 234 G HN 0.950 nan 8.290 nan 0.000 0.564 235 G N 0.851 109.687 108.800 0.061 0.000 2.556 235 G HA2 -0.075 3.884 3.960 -0.002 0.000 0.220 235 G HA3 -0.075 3.884 3.960 -0.002 0.000 0.220 235 G C 2.001 176.943 174.900 0.070 0.000 1.156 235 G CA 2.108 47.239 45.100 0.052 0.000 0.766 235 G HN 0.922 nan 8.290 nan 0.000 0.583 236 A N 0.959 123.835 122.820 0.093 0.000 2.070 236 A HA 0.029 4.348 4.320 -0.002 0.000 0.220 236 A C 2.647 180.353 177.584 0.205 0.000 1.159 236 A CA 2.288 54.404 52.037 0.132 0.000 0.656 236 A CB -0.591 18.489 19.000 0.134 0.000 0.800 236 A HN 0.873 nan 8.150 nan 0.000 0.453 237 S N -0.547 115.256 115.700 0.172 0.000 2.474 237 S HA 0.037 4.505 4.470 -0.002 0.000 0.235 237 S C 1.225 175.954 174.600 0.216 0.000 0.997 237 S CA 1.001 59.248 58.200 0.079 0.000 0.949 237 S CB -0.451 62.633 63.200 -0.193 0.000 0.766 237 S HN 0.435 nan 8.310 nan 0.000 0.517 238 L N 0.815 122.091 121.223 0.088 0.000 2.685 238 L HA 0.361 4.700 4.340 -0.002 0.000 0.233 238 L C 0.180 177.019 176.870 -0.051 0.000 1.173 238 L CA -0.108 54.658 54.840 -0.123 0.000 0.961 238 L CB -0.135 41.798 42.059 -0.210 0.000 1.217 238 L HN 0.264 nan 8.230 nan 0.000 0.478 239 K N -1.452 119.008 120.400 0.100 0.000 2.444 239 K HA 0.453 4.772 4.320 -0.002 0.000 0.252 239 K C -2.157 174.575 176.600 0.220 0.000 0.993 239 K CA -1.958 54.390 56.287 0.102 0.000 0.847 239 K CB 1.095 33.642 32.500 0.077 0.000 1.340 239 K HN -0.427 nan 8.250 nan 0.000 0.446 240 P HA -0.253 nan 4.420 nan 0.000 0.219 240 P C 1.060 178.496 177.300 0.228 0.000 1.146 240 P CA 1.296 64.528 63.100 0.219 0.000 0.808 240 P CB 0.148 31.924 31.700 0.127 0.000 0.779 241 E N -0.958 119.345 120.200 0.171 0.000 2.333 241 E HA -0.239 4.110 4.350 -0.002 0.000 0.200 241 E C 1.622 178.318 176.600 0.161 0.000 1.010 241 E CA 0.534 57.012 56.400 0.130 0.000 0.841 241 E CB -0.794 28.960 29.700 0.092 0.000 0.757 241 E HN 0.134 nan 8.360 nan 0.000 0.508 242 F N 0.766 120.783 119.950 0.112 0.000 2.202 242 F HA -0.175 4.349 4.527 -0.004 0.000 0.301 242 F C 1.899 177.698 175.800 -0.002 0.000 1.082 242 F CA 1.170 59.217 58.000 0.078 0.000 1.313 242 F CB -0.232 38.876 39.000 0.179 0.000 1.024 242 F HN -0.071 nan 8.300 nan 0.000 0.495 243 V N 0.393 120.308 119.914 0.001 0.000 2.343 243 V HA -0.315 3.804 4.120 -0.002 0.000 0.247 243 V C 2.171 178.174 176.094 -0.152 0.000 1.051 243 V CA 2.220 64.451 62.300 -0.116 0.000 1.036 243 V CB -0.686 31.165 31.823 0.046 0.000 0.654 243 V HN 0.288 nan 8.190 nan 0.000 0.451 244 D N 0.105 120.455 120.400 -0.083 0.000 2.123 244 D HA -0.146 4.492 4.640 -0.002 0.000 0.196 244 D C 2.097 178.313 176.300 -0.140 0.000 0.992 244 D CA 1.521 55.472 54.000 -0.081 0.000 0.833 244 D CB -0.167 40.608 40.800 -0.041 0.000 0.954 244 D HN 0.418 nan 8.370 nan 0.000 0.455 245 I N 0.986 121.433 120.570 -0.205 0.000 2.208 245 I HA -0.247 3.921 4.170 -0.002 0.000 0.245 245 I C 2.529 178.476 176.117 -0.283 0.000 1.097 245 I CA 0.829 61.971 61.300 -0.263 0.000 1.363 245 I CB -0.262 37.564 38.000 -0.290 0.000 1.051 245 I HN -0.041 nan 8.210 nan 0.000 0.413 246 I N 0.734 121.021 120.570 -0.471 0.000 2.286 246 I HA -0.288 3.881 4.170 -0.002 0.000 0.248 246 I C 2.408 178.438 176.117 -0.145 0.000 1.115 246 I CA 1.544 62.606 61.300 -0.396 0.000 1.392 246 I CB -0.347 37.350 38.000 -0.505 0.000 1.065 246 I HN 0.171 nan 8.210 nan 0.000 0.418 247 K N 0.784 121.110 120.400 -0.124 0.000 2.283 247 K HA -0.043 4.276 4.320 -0.002 0.000 0.202 247 K C 1.933 178.449 176.600 -0.140 0.000 1.048 247 K CA 1.089 57.335 56.287 -0.069 0.000 0.948 247 K CB -0.121 32.343 32.500 -0.060 0.000 0.742 247 K HN 0.290 nan 8.250 nan 0.000 0.458 248 A N 0.806 123.555 122.820 -0.120 0.000 2.235 248 A HA -0.058 4.260 4.320 -0.002 0.000 0.208 248 A C 1.669 179.122 177.584 -0.218 0.000 1.172 248 A CA 1.287 53.271 52.037 -0.089 0.000 0.786 248 A CB -0.553 18.447 19.000 -0.001 0.000 0.804 248 A HN 0.368 nan 8.150 nan 0.000 0.479 249 T N -1.842 112.483 114.554 -0.382 0.000 3.163 249 T HA 0.219 4.567 4.350 -0.002 0.000 0.252 249 T C 0.575 174.818 174.700 -0.761 0.000 1.056 249 T CA -0.360 61.182 62.100 -0.929 0.000 0.947 249 T CB -0.348 68.122 68.868 -0.665 0.000 1.016 249 T HN 0.637 nan 8.240 nan 0.000 0.554 250 Q N 0.000 119.401 119.800 -0.665 0.000 2.315 250 Q HA 0.000 4.339 4.340 -0.002 0.000 0.214 250 Q CA 0.000 55.401 55.803 -0.669 0.000 1.022 250 Q CB 0.000 28.334 28.738 -0.673 0.000 1.108 250 Q HN 0.000 nan 8.270 nan 0.000 0.481