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 2h7s_1_A DATA FIRST_RESID 10 DATA SEQUENCE NLAPLPPHVP EHLVFDFDMY NPSNLSAGVQ EAWAVLQESN VPDLVWTRCN DATA SEQUENCE GGHWIATRGQ LIREAYEDYR HFSSECPFIP REAGEAYDFI PTSMDPPEQR DATA SEQUENCE QFRALANQVV GMPVVDKLEN RIQELACSLI ESLRPQGQCN FTEDYAEPFP DATA SEQUENCE IRIFMLLAGL PEEDIPHLKY LTDQMTRPDG SMTFAEAKEA LYDYLIPIIE DATA SEQUENCE QRRQKPGTDA ISIVANGQVN GRPITSDEAK RMCGALLVGG LDTVVNFLSF DATA SEQUENCE SMEFLAKSPE HRQELIERPE RIPAACEELL RRFSLVADGR ILTSDYEFHG DATA SEQUENCE VQLKKGDQIL LPQMLSGLDE RENAAPMHVD FSRQKVSHTT FGHGSHLCLG DATA SEQUENCE QHLARREIIV TLKEWLTRIP DFSIAPGAQI QHKSGIVSGV QALPLVWDPA DATA SEQUENCE TTKAV 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 10 N HA 0.000 nan 4.740 nan 0.000 0.220 10 N C 0.000 175.485 175.510 -0.042 0.000 1.280 10 N CA 0.000 53.026 53.050 -0.040 0.000 0.885 10 N CB 0.000 38.467 38.487 -0.033 0.000 1.341 11 L N 1.645 122.839 121.223 -0.049 0.000 2.628 11 L HA 0.281 4.668 4.340 0.078 0.000 0.274 11 L C 1.241 178.095 176.870 -0.025 0.000 1.209 11 L CA 0.495 55.303 54.840 -0.053 0.000 0.930 11 L CB -0.014 42.012 42.059 -0.055 0.000 1.183 11 L HN 0.436 nan 8.230 nan 0.000 0.492 12 A N 7.451 130.260 122.820 -0.017 0.000 2.407 12 A HA 0.578 4.945 4.320 0.078 0.000 0.248 12 A C -2.067 175.546 177.584 0.048 0.000 1.082 12 A CA -1.105 50.946 52.037 0.023 0.000 0.785 12 A CB -0.480 18.548 19.000 0.047 0.000 1.020 12 A HN 0.600 nan 8.150 nan 0.000 0.489 13 P HA 0.093 nan 4.420 nan 0.000 0.270 13 P C -0.537 176.794 177.300 0.051 0.000 1.223 13 P CA -0.347 62.775 63.100 0.036 0.000 0.785 13 P CB 0.359 32.073 31.700 0.023 0.000 0.923 14 L N 4.479 125.709 121.223 0.011 0.000 2.407 14 L HA 0.229 4.616 4.340 0.078 0.000 0.282 14 L C -1.845 174.946 176.870 -0.133 0.000 1.110 14 L CA -1.992 52.815 54.840 -0.056 0.000 0.863 14 L CB -0.687 41.318 42.059 -0.090 0.000 1.207 14 L HN 0.246 nan 8.230 nan 0.000 0.454 15 P HA -0.024 nan 4.420 nan 0.000 0.257 15 P C -2.086 175.127 177.300 -0.146 0.000 1.162 15 P CA -0.801 62.221 63.100 -0.129 0.000 0.762 15 P CB 0.128 31.709 31.700 -0.198 0.000 0.753 16 P HA -0.249 nan 4.420 nan 0.000 0.226 16 P C 1.376 178.684 177.300 0.014 0.000 1.154 16 P CA 1.940 65.042 63.100 0.003 0.000 0.901 16 P CB -0.555 31.173 31.700 0.046 0.000 0.788 17 H N -2.055 116.948 119.070 -0.111 0.000 2.556 17 H HA 0.107 4.709 4.556 0.078 0.000 0.268 17 H C -0.053 175.205 175.328 -0.116 0.000 0.996 17 H CA 0.237 56.234 56.048 -0.086 0.000 1.157 17 H CB -0.990 28.747 29.762 -0.040 0.000 1.355 17 H HN -0.054 nan 8.280 nan 0.000 0.597 18 V N 4.244 123.779 119.914 -0.632 0.000 2.385 18 V HA 0.216 4.383 4.120 0.078 0.000 0.269 18 V C -2.061 173.860 176.094 -0.289 0.000 1.043 18 V CA -1.714 60.222 62.300 -0.607 0.000 0.906 18 V CB 1.003 32.052 31.823 -1.289 0.000 0.995 18 V HN 0.196 nan 8.190 nan 0.000 0.467 19 P HA 0.120 nan 4.420 nan 0.000 0.271 19 P C 0.892 178.175 177.300 -0.029 0.000 1.218 19 P CA -0.376 62.719 63.100 -0.007 0.000 0.780 19 P CB 0.569 32.367 31.700 0.164 0.000 0.901 20 E N 2.104 122.354 120.200 0.082 0.000 2.463 20 E HA -0.239 4.158 4.350 0.078 0.000 0.201 20 E C 0.858 177.503 176.600 0.075 0.000 1.045 20 E CA 1.015 57.439 56.400 0.041 0.000 0.872 20 E CB -0.525 29.207 29.700 0.054 0.000 0.797 20 E HN 0.634 nan 8.360 nan 0.000 0.538 21 H N 0.157 119.239 119.070 0.021 0.000 2.654 21 H HA 0.174 4.777 4.556 0.079 0.000 0.264 21 H C 1.663 177.036 175.328 0.075 0.000 0.954 21 H CA -0.148 55.925 56.048 0.041 0.000 1.199 21 H CB -0.217 29.564 29.762 0.031 0.000 1.446 21 H HN 0.171 nan 8.280 nan 0.000 0.516 22 L N 1.689 122.645 121.223 -0.446 0.000 2.627 22 L HA 0.132 4.519 4.340 0.078 0.000 0.233 22 L C 0.277 177.179 176.870 0.052 0.000 1.144 22 L CA -0.187 54.555 54.840 -0.163 0.000 0.892 22 L CB 0.380 42.381 42.059 -0.096 0.000 1.039 22 L HN -0.036 nan 8.230 nan 0.000 0.442 23 V N 0.786 120.729 119.914 0.049 0.000 2.427 23 V HA 0.052 4.219 4.120 0.078 0.000 0.268 23 V C -0.529 175.666 176.094 0.168 0.000 1.046 23 V CA 0.074 62.444 62.300 0.117 0.000 0.970 23 V CB 0.824 32.685 31.823 0.064 0.000 1.001 23 V HN 0.052 nan 8.190 nan 0.000 0.476 24 F N 4.296 124.250 119.950 0.006 0.000 2.500 24 F HA 0.458 5.032 4.527 0.078 0.000 0.349 24 F C 0.577 176.346 175.800 -0.051 0.000 1.127 24 F CA -0.954 57.037 58.000 -0.014 0.000 0.998 24 F CB 1.425 40.417 39.000 -0.013 0.000 1.237 24 F HN 0.476 nan 8.300 nan 0.000 0.439 25 D N 6.088 126.267 120.400 -0.369 0.000 2.948 25 D HA -0.060 4.627 4.640 0.078 0.000 0.241 25 D C -0.079 176.069 176.300 -0.254 0.000 1.198 25 D CA 0.440 54.267 54.000 -0.289 0.000 0.926 25 D CB -0.802 39.838 40.800 -0.267 0.000 1.151 25 D HN 0.243 nan 8.370 nan 0.000 0.441 26 F N 1.697 121.498 119.950 -0.248 0.000 2.543 26 F HA 0.080 4.653 4.527 0.077 0.000 0.375 26 F C 0.496 176.167 175.800 -0.216 0.000 1.075 26 F CA -0.584 57.326 58.000 -0.149 0.000 1.225 26 F CB 0.615 39.632 39.000 0.028 0.000 1.099 26 F HN -0.170 nan 8.300 nan 0.000 0.561 27 D N 6.934 126.773 120.400 -0.935 0.000 2.414 27 D HA 0.127 4.814 4.640 0.078 0.000 0.232 27 D C 0.772 176.414 176.300 -1.097 0.000 1.070 27 D CA -0.481 53.115 54.000 -0.673 0.000 0.839 27 D CB 0.991 41.550 40.800 -0.402 0.000 1.079 27 D HN 0.705 nan 8.370 nan 0.000 0.521 28 M N 2.847 121.954 119.600 -0.823 0.000 2.254 28 M HA -0.065 4.462 4.480 0.078 0.000 0.265 28 M C 0.397 176.393 176.300 -0.506 0.000 1.066 28 M CA 1.111 55.953 55.300 -0.763 0.000 1.123 28 M CB -0.167 32.185 32.600 -0.414 0.000 1.388 28 M HN 0.253 nan 8.290 nan 0.000 0.425 29 Y N 1.071 121.273 120.300 -0.162 0.000 2.509 29 Y HA 0.132 4.728 4.550 0.076 0.000 0.293 29 Y C 0.831 176.672 175.900 -0.098 0.000 1.133 29 Y CA 0.676 58.725 58.100 -0.085 0.000 1.283 29 Y CB -0.137 38.281 38.460 -0.071 0.000 1.001 29 Y HN 0.497 nan 8.280 nan 0.000 0.555 30 N N 0.605 119.246 118.700 -0.098 0.000 2.785 30 N HA 0.120 4.908 4.740 0.078 0.000 0.224 30 N C -3.331 172.043 175.510 -0.226 0.000 1.448 30 N CA -1.168 51.821 53.050 -0.102 0.000 0.748 30 N CB 1.074 39.536 38.487 -0.041 0.000 1.385 30 N HN -0.144 nan 8.380 nan 0.000 0.538 31 P HA 0.225 nan 4.420 nan 0.000 0.282 31 P C 0.655 177.873 177.300 -0.137 0.000 1.259 31 P CA -0.149 62.711 63.100 -0.402 0.000 0.826 31 P CB 1.667 33.047 31.700 -0.532 0.000 1.064 32 S N 0.977 116.615 115.700 -0.103 0.000 2.389 32 S HA -0.178 4.340 4.470 0.078 0.000 0.231 32 S C 1.253 175.859 174.600 0.011 0.000 1.052 32 S CA 1.620 59.798 58.200 -0.036 0.000 1.053 32 S CB -0.737 62.453 63.200 -0.017 0.000 0.886 32 S HN 0.578 nan 8.310 nan 0.000 0.456 33 N N 1.182 119.917 118.700 0.057 0.000 2.327 33 N HA 0.187 4.974 4.740 0.078 0.000 0.231 33 N C 0.876 176.435 175.510 0.082 0.000 1.130 33 N CA -0.123 52.971 53.050 0.072 0.000 0.845 33 N CB 0.241 38.786 38.487 0.098 0.000 1.073 33 N HN 0.151 nan 8.380 nan 0.000 0.496 34 L N 0.385 121.650 121.223 0.071 0.000 2.211 34 L HA -0.189 4.198 4.340 0.078 0.000 0.216 34 L C 1.714 178.623 176.870 0.064 0.000 1.092 34 L CA 1.676 56.573 54.840 0.095 0.000 0.767 34 L CB -0.682 41.424 42.059 0.078 0.000 0.894 34 L HN 0.068 nan 8.230 nan 0.000 0.437 35 S N -1.050 114.670 115.700 0.033 0.000 2.425 35 S HA 0.088 4.605 4.470 0.078 0.000 0.225 35 S C 2.009 176.603 174.600 -0.011 0.000 1.024 35 S CA 0.617 58.817 58.200 -0.000 0.000 0.951 35 S CB -0.257 62.948 63.200 0.007 0.000 0.796 35 S HN 0.618 nan 8.310 nan 0.000 0.498 36 A N 1.156 123.989 122.820 0.022 0.000 2.204 36 A HA 0.315 4.682 4.320 0.078 0.000 0.220 36 A C 1.255 178.855 177.584 0.026 0.000 1.165 36 A CA 1.267 53.326 52.037 0.036 0.000 0.671 36 A CB -1.042 17.997 19.000 0.064 0.000 0.792 36 A HN 0.949 nan 8.150 nan 0.000 0.473 37 G N -3.540 105.246 108.800 -0.023 0.000 2.497 37 G HA2 0.114 4.121 3.960 0.078 0.000 0.686 37 G HA3 0.114 4.121 3.960 0.078 0.000 0.686 37 G C 0.394 175.456 174.900 0.270 0.000 1.288 37 G CA 0.009 45.074 45.100 -0.058 0.000 0.899 37 G HN 1.043 nan 8.290 nan 0.000 0.608 38 V N 0.159 120.518 119.914 0.743 0.000 2.436 38 V HA 0.034 4.201 4.120 0.078 0.000 0.240 38 V C 2.658 178.933 176.094 0.301 0.000 1.040 38 V CA 2.873 65.472 62.300 0.499 0.000 1.052 38 V CB -0.298 31.811 31.823 0.476 0.000 0.707 38 V HN 0.790 nan 8.190 nan 0.000 0.469 39 Q N 0.599 120.457 119.800 0.097 0.000 2.217 39 Q HA -0.283 4.104 4.340 0.078 0.000 0.209 39 Q C 1.862 177.940 176.000 0.130 0.000 0.988 39 Q CA 2.461 58.283 55.803 0.032 0.000 0.878 39 Q CB -0.407 28.285 28.738 -0.077 0.000 0.909 39 Q HN 0.776 nan 8.270 nan 0.000 0.424 40 E N 0.607 120.901 120.200 0.157 0.000 2.070 40 E HA -0.227 4.170 4.350 0.078 0.000 0.197 40 E C 1.943 178.649 176.600 0.176 0.000 1.004 40 E CA 1.442 57.928 56.400 0.145 0.000 0.805 40 E CB -0.562 29.205 29.700 0.111 0.000 0.744 40 E HN 0.436 nan 8.360 nan 0.000 0.451 41 A N 0.356 123.322 122.820 0.244 0.000 1.908 41 A HA -0.184 4.183 4.320 0.078 0.000 0.218 41 A C 1.865 179.660 177.584 0.353 0.000 1.181 41 A CA 1.573 53.782 52.037 0.287 0.000 0.627 41 A CB -1.023 18.157 19.000 0.299 0.000 0.818 41 A HN 0.376 nan 8.150 nan 0.000 0.445 42 W N -0.508 120.871 121.300 0.133 0.000 2.409 42 W HA 0.130 4.838 4.660 0.080 0.000 0.299 42 W C 2.716 179.138 176.519 -0.162 0.000 1.203 42 W CA 0.950 58.273 57.345 -0.036 0.000 1.298 42 W CB -0.709 28.716 29.460 -0.059 0.000 1.127 42 W HN 0.360 nan 8.180 nan 0.000 0.528 43 A N 0.663 123.569 122.820 0.144 0.000 2.093 43 A HA -0.236 4.131 4.320 0.078 0.000 0.222 43 A C 1.993 179.556 177.584 -0.035 0.000 1.162 43 A CA 2.355 54.406 52.037 0.022 0.000 0.655 43 A CB -1.351 17.662 19.000 0.022 0.000 0.805 43 A HN 0.355 nan 8.150 nan 0.000 0.461 44 V N -2.408 117.495 119.914 -0.018 0.000 2.867 44 V HA -0.145 4.022 4.120 0.078 0.000 0.260 44 V C 1.926 177.925 176.094 -0.158 0.000 1.099 44 V CA 1.843 64.132 62.300 -0.020 0.000 1.122 44 V CB -0.959 30.928 31.823 0.106 0.000 0.708 44 V HN 0.492 nan 8.190 nan 0.000 0.490 45 L N -0.538 120.492 121.223 -0.322 0.000 2.376 45 L HA 0.004 4.391 4.340 0.078 0.000 0.219 45 L C 2.540 179.194 176.870 -0.360 0.000 1.133 45 L CA 1.225 55.753 54.840 -0.520 0.000 0.816 45 L CB -0.478 41.232 42.059 -0.582 0.000 0.933 45 L HN 0.365 nan 8.230 nan 0.000 0.449 46 Q N -0.851 118.819 119.800 -0.217 0.000 2.282 46 Q HA 0.092 4.479 4.340 0.078 0.000 0.206 46 Q C 0.291 176.217 176.000 -0.124 0.000 0.878 46 Q CA -0.256 55.451 55.803 -0.160 0.000 0.944 46 Q CB 0.649 29.318 28.738 -0.114 0.000 1.100 46 Q HN 0.318 nan 8.270 nan 0.000 0.509 47 E N 0.399 120.527 120.200 -0.119 0.000 2.461 47 E HA -0.086 4.311 4.350 0.078 0.000 0.263 47 E C 0.974 177.529 176.600 -0.074 0.000 1.143 47 E CA 0.674 57.032 56.400 -0.071 0.000 0.994 47 E CB 0.810 30.487 29.700 -0.038 0.000 0.973 47 E HN 0.244 nan 8.360 nan 0.000 0.457 48 S N 0.808 116.483 115.700 -0.042 0.000 2.453 48 S HA -0.166 4.351 4.470 0.078 0.000 0.231 48 S C 1.044 175.628 174.600 -0.027 0.000 1.005 48 S CA 1.130 59.309 58.200 -0.035 0.000 0.949 48 S CB -0.381 62.808 63.200 -0.019 0.000 0.774 48 S HN 0.584 nan 8.310 nan 0.000 0.510 49 N N 0.595 119.287 118.700 -0.014 0.000 2.362 49 N HA 0.164 4.951 4.740 0.078 0.000 0.204 49 N C -0.575 174.931 175.510 -0.007 0.000 1.166 49 N CA -0.165 52.893 53.050 0.013 0.000 0.831 49 N CB 0.326 38.843 38.487 0.050 0.000 1.008 49 N HN 0.236 nan 8.380 nan 0.000 0.472 50 V N 1.012 120.872 119.914 -0.089 0.000 2.378 50 V HA 0.392 4.559 4.120 0.078 0.000 0.288 50 V C -2.133 173.873 176.094 -0.147 0.000 1.016 50 V CA -1.954 60.227 62.300 -0.198 0.000 0.840 50 V CB 1.285 32.863 31.823 -0.409 0.000 0.994 50 V HN 0.081 nan 8.190 nan 0.000 0.431 51 P HA 0.090 nan 4.420 nan 0.000 0.267 51 P C 0.562 177.806 177.300 -0.092 0.000 1.200 51 P CA -0.029 63.040 63.100 -0.052 0.000 0.772 51 P CB 0.584 32.283 31.700 -0.001 0.000 0.855 52 D N 0.293 120.640 120.400 -0.088 0.000 2.276 52 D HA -0.164 4.523 4.640 0.078 0.000 0.200 52 D C 0.446 176.680 176.300 -0.111 0.000 1.004 52 D CA 1.722 55.651 54.000 -0.119 0.000 0.898 52 D CB -0.095 40.623 40.800 -0.136 0.000 0.906 52 D HN 0.104 nan 8.370 nan 0.000 0.457 53 L N -0.487 120.704 121.223 -0.052 0.000 2.753 53 L HA 0.260 4.647 4.340 0.078 0.000 0.259 53 L C -0.940 176.023 176.870 0.155 0.000 0.958 53 L CA -0.743 54.115 54.840 0.030 0.000 0.955 53 L CB 1.459 43.498 42.059 -0.034 0.000 1.317 53 L HN -0.158 nan 8.230 nan 0.000 0.436 54 V N 1.458 121.510 119.914 0.231 0.000 3.096 54 V HA 0.705 4.872 4.120 0.078 0.000 0.319 54 V C -1.047 175.348 176.094 0.502 0.000 1.103 54 V CA -0.643 61.843 62.300 0.311 0.000 1.016 54 V CB 2.088 34.008 31.823 0.162 0.000 1.090 54 V HN 0.895 nan 8.190 nan 0.000 0.449 55 W N 2.082 123.365 121.300 -0.029 0.000 2.478 55 W HA 0.584 5.292 4.660 0.079 0.000 0.318 55 W C -0.569 175.817 176.519 -0.222 0.000 1.062 55 W CA -0.236 56.899 57.345 -0.350 0.000 1.210 55 W CB 1.862 30.806 29.460 -0.860 0.000 1.325 55 W HN 0.877 nan 8.180 nan 0.000 0.496 56 T N 5.086 119.283 114.554 -0.594 0.000 2.837 56 T HA 0.342 4.739 4.350 0.078 0.000 0.285 56 T C 0.996 175.121 174.700 -0.959 0.000 0.984 56 T CA -0.376 61.363 62.100 -0.601 0.000 1.049 56 T CB 0.837 69.425 68.868 -0.467 0.000 0.947 56 T HN 0.612 nan 8.240 nan 0.000 0.472 57 R N 2.400 122.623 120.500 -0.462 0.000 2.317 57 R HA 0.255 4.642 4.340 0.078 0.000 0.208 57 R C 0.550 176.710 176.300 -0.234 0.000 0.914 57 R CA -0.335 55.610 56.100 -0.258 0.000 1.060 57 R CB -0.429 29.860 30.300 -0.018 0.000 1.015 57 R HN 0.431 nan 8.270 nan 0.000 0.498 58 C N 1.792 120.926 119.300 -0.277 0.000 2.604 58 C HA 0.102 4.609 4.460 0.078 0.000 0.396 58 C C 0.825 175.746 174.990 -0.115 0.000 1.282 58 C CA -0.320 58.592 59.018 -0.178 0.000 2.292 58 C CB -0.045 27.581 27.740 -0.191 0.000 2.633 58 C HN 0.694 nan 8.230 nan 0.000 0.620 59 N N 0.839 119.515 118.700 -0.040 0.000 2.710 59 N HA -0.162 4.625 4.740 0.078 0.000 0.249 59 N C 0.624 176.149 175.510 0.025 0.000 1.059 59 N CA 1.306 54.370 53.050 0.023 0.000 0.720 59 N CB -1.093 37.465 38.487 0.119 0.000 0.983 59 N HN 1.315 nan 8.380 nan 0.000 0.544 60 G N -2.606 106.178 108.800 -0.026 0.000 2.218 60 G HA2 0.265 4.272 3.960 0.078 0.000 0.216 60 G HA3 0.265 4.272 3.960 0.078 0.000 0.216 60 G C 0.494 175.363 174.900 -0.051 0.000 0.994 60 G CA 0.233 45.326 45.100 -0.012 0.000 0.637 60 G HN 1.551 nan 8.290 nan 0.000 0.505 61 G N -0.588 108.070 108.800 -0.238 0.000 3.055 61 G HA2 0.587 4.594 3.960 0.078 0.000 0.686 61 G HA3 0.587 4.594 3.960 0.078 0.000 0.686 61 G C -0.571 173.678 174.900 -1.084 0.000 1.087 61 G CA 0.601 45.280 45.100 -0.703 0.000 0.779 61 G HN 2.872 nan 8.290 nan 0.000 0.599 62 H N -1.728 116.223 119.070 -1.866 0.000 2.935 62 H HA 0.650 5.255 4.556 0.081 0.000 0.297 62 H C -0.927 173.923 175.328 -0.797 0.000 1.423 62 H CA -1.573 53.779 56.048 -1.159 0.000 1.161 62 H CB -0.020 29.490 29.762 -0.419 0.000 1.841 62 H HN 0.734 nan 8.280 nan 0.000 0.506 63 W N 0.536 121.890 121.300 0.090 0.000 2.332 63 W HA 0.698 5.404 4.660 0.077 0.000 0.351 63 W C -0.308 176.315 176.519 0.173 0.000 1.195 63 W CA -0.669 56.784 57.345 0.180 0.000 1.334 63 W CB 1.094 30.713 29.460 0.266 0.000 1.206 63 W HN 0.475 nan 8.180 nan 0.000 0.637 64 I N 2.272 123.081 120.570 0.398 0.000 2.548 64 I HA 0.363 4.580 4.170 0.078 0.000 0.287 64 I C -0.427 175.763 176.117 0.122 0.000 1.103 64 I CA -0.979 60.449 61.300 0.212 0.000 1.049 64 I CB 1.359 39.431 38.000 0.120 0.000 1.232 64 I HN 0.436 nan 8.210 nan 0.000 0.429 65 A N 3.145 125.987 122.820 0.037 0.000 2.309 65 A HA 0.595 4.962 4.320 0.078 0.000 0.298 65 A C 0.780 178.320 177.584 -0.073 0.000 1.165 65 A CA -0.186 51.828 52.037 -0.038 0.000 0.821 65 A CB 0.558 19.506 19.000 -0.087 0.000 1.102 65 A HN 0.819 nan 8.150 nan 0.000 0.500 66 T N -0.777 113.709 114.554 -0.112 0.000 3.054 66 T HA 0.308 4.705 4.350 0.078 0.000 0.255 66 T C 0.436 175.057 174.700 -0.132 0.000 1.035 66 T CA -0.143 61.872 62.100 -0.142 0.000 0.941 66 T CB 0.022 68.764 68.868 -0.210 0.000 1.026 66 T HN 0.488 nan 8.240 nan 0.000 0.533 67 R N 0.140 120.561 120.500 -0.132 0.000 2.621 67 R HA 0.552 4.939 4.340 0.078 0.000 0.284 67 R C 1.412 177.637 176.300 -0.126 0.000 0.998 67 R CA -0.300 55.723 56.100 -0.128 0.000 0.895 67 R CB 1.336 31.551 30.300 -0.143 0.000 1.195 67 R HN 0.218 nan 8.270 nan 0.000 0.450 68 G N 1.846 110.581 108.800 -0.109 0.000 2.547 68 G HA2 -0.369 3.638 3.960 0.078 0.000 0.221 68 G HA3 -0.369 3.638 3.960 0.078 0.000 0.221 68 G C 0.952 175.777 174.900 -0.126 0.000 1.140 68 G CA 1.233 46.266 45.100 -0.111 0.000 0.760 68 G HN 0.654 nan 8.290 nan 0.000 0.583 69 Q N -0.379 119.351 119.800 -0.117 0.000 2.167 69 Q HA -0.033 4.354 4.340 0.078 0.000 0.202 69 Q C 2.287 178.222 176.000 -0.109 0.000 0.970 69 Q CA 1.005 56.747 55.803 -0.102 0.000 0.855 69 Q CB -0.119 28.578 28.738 -0.067 0.000 0.911 69 Q HN 0.427 nan 8.270 nan 0.000 0.438 70 L N 0.323 121.439 121.223 -0.178 0.000 2.168 70 L HA 0.037 4.424 4.340 0.078 0.000 0.203 70 L C 2.270 179.086 176.870 -0.090 0.000 1.078 70 L CA 0.854 55.577 54.840 -0.196 0.000 0.780 70 L CB -0.648 41.176 42.059 -0.391 0.000 0.939 70 L HN 0.163 nan 8.230 nan 0.000 0.451 71 I N -0.482 119.996 120.570 -0.153 0.000 2.145 71 I HA -0.374 3.843 4.170 0.078 0.000 0.244 71 I C 2.762 178.801 176.117 -0.129 0.000 1.075 71 I CA 1.424 62.600 61.300 -0.207 0.000 1.332 71 I CB -0.182 37.743 38.000 -0.124 0.000 1.033 71 I HN 0.263 nan 8.210 nan 0.000 0.410 72 R N 0.186 120.637 120.500 -0.081 0.000 2.062 72 R HA -0.119 4.268 4.340 0.078 0.000 0.229 72 R C 2.182 178.579 176.300 0.161 0.000 1.128 72 R CA 1.252 57.303 56.100 -0.082 0.000 0.960 72 R CB -0.376 29.680 30.300 -0.407 0.000 0.855 72 R HN 0.473 nan 8.270 nan 0.000 0.432 73 E N 0.672 120.934 120.200 0.104 0.000 2.038 73 E HA -0.194 4.204 4.350 0.078 0.000 0.195 73 E C 1.938 178.653 176.600 0.193 0.000 1.000 73 E CA 1.470 57.998 56.400 0.213 0.000 0.803 73 E CB -0.118 29.761 29.700 0.299 0.000 0.750 73 E HN 0.323 nan 8.360 nan 0.000 0.448 74 A N 0.192 122.961 122.820 -0.086 0.000 2.066 74 A HA -0.129 4.239 4.320 0.078 0.000 0.218 74 A C 1.683 179.097 177.584 -0.282 0.000 1.157 74 A CA 0.808 52.432 52.037 -0.689 0.000 0.670 74 A CB -0.410 17.608 19.000 -1.636 0.000 0.804 74 A HN 0.223 nan 8.150 nan 0.000 0.453 75 Y N 0.486 120.780 120.300 -0.009 0.000 2.314 75 Y HA -0.082 4.518 4.550 0.085 0.000 0.293 75 Y C 2.337 178.359 175.900 0.204 0.000 1.129 75 Y CA 1.048 59.222 58.100 0.124 0.000 1.201 75 Y CB -0.393 38.184 38.460 0.196 0.000 0.999 75 Y HN 0.471 nan 8.280 nan 0.000 0.541 76 E N -0.542 119.882 120.200 0.372 0.000 2.077 76 E HA -0.200 4.197 4.350 0.078 0.000 0.193 76 E C 0.448 177.211 176.600 0.272 0.000 0.989 76 E CA 1.269 57.846 56.400 0.296 0.000 0.800 76 E CB -0.131 29.736 29.700 0.278 0.000 0.746 76 E HN 0.181 nan 8.360 nan 0.000 0.452 77 D N 0.169 120.755 120.400 0.309 0.000 2.713 77 D HA -0.018 4.670 4.640 0.078 0.000 0.229 77 D C 0.684 177.161 176.300 0.295 0.000 1.136 77 D CA -0.247 53.923 54.000 0.284 0.000 1.010 77 D CB -0.264 40.861 40.800 0.542 0.000 1.084 77 D HN 0.199 nan 8.370 nan 0.000 0.495 78 Y N 0.288 120.749 120.300 0.269 0.000 2.333 78 Y HA -0.072 4.531 4.550 0.087 0.000 0.290 78 Y C 1.739 177.726 175.900 0.146 0.000 1.144 78 Y CA 0.743 58.988 58.100 0.241 0.000 1.228 78 Y CB -0.434 38.151 38.460 0.207 0.000 0.985 78 Y HN -0.023 nan 8.280 nan 0.000 0.542 79 R N -0.479 119.846 120.500 -0.292 0.000 2.189 79 R HA -0.032 4.355 4.340 0.078 0.000 0.223 79 R C 1.507 177.695 176.300 -0.186 0.000 1.092 79 R CA 1.638 57.601 56.100 -0.229 0.000 0.989 79 R CB -0.495 29.529 30.300 -0.459 0.000 0.876 79 R HN 0.653 nan 8.270 nan 0.000 0.457 80 H N -2.801 116.117 119.070 -0.253 0.000 2.604 80 H HA 0.224 4.826 4.556 0.078 0.000 0.273 80 H C -0.530 174.488 175.328 -0.517 0.000 0.971 80 H CA -0.113 55.624 56.048 -0.517 0.000 1.249 80 H CB 0.614 29.861 29.762 -0.859 0.000 1.449 80 H HN -0.050 nan 8.280 nan 0.000 0.512 81 F N 1.262 121.307 119.950 0.157 0.000 2.430 81 F HA 0.269 4.841 4.527 0.076 0.000 0.362 81 F C -0.098 175.782 175.800 0.134 0.000 1.103 81 F CA -0.836 57.221 58.000 0.095 0.000 1.045 81 F CB 1.541 40.557 39.000 0.027 0.000 1.276 81 F HN -0.114 nan 8.300 nan 0.000 0.444 82 S N 0.955 116.817 115.700 0.269 0.000 2.578 82 S HA 0.497 5.014 4.470 0.078 0.000 0.301 82 S C 0.284 174.993 174.600 0.183 0.000 1.091 82 S CA -0.651 57.688 58.200 0.232 0.000 1.032 82 S CB 1.549 64.852 63.200 0.173 0.000 1.064 82 S HN 0.396 nan 8.310 nan 0.000 0.508 83 S N 2.003 117.784 115.700 0.134 0.000 2.667 83 S HA 0.119 4.636 4.470 0.078 0.000 0.251 83 S C 1.152 175.789 174.600 0.062 0.000 1.075 83 S CA -0.094 58.127 58.200 0.035 0.000 1.130 83 S CB -0.400 62.706 63.200 -0.156 0.000 0.795 83 S HN 0.893 nan 8.310 nan 0.000 0.462 84 E N 0.763 121.019 120.200 0.092 0.000 2.097 84 E HA -0.233 4.164 4.350 0.078 0.000 0.196 84 E C 0.295 176.946 176.600 0.084 0.000 1.000 84 E CA 1.056 57.509 56.400 0.089 0.000 0.804 84 E CB 0.043 29.794 29.700 0.085 0.000 0.740 84 E HN 0.509 nan 8.360 nan 0.000 0.454 85 C N 1.147 120.486 119.300 0.066 0.000 2.816 85 C HA 0.456 4.963 4.460 0.078 0.000 0.255 85 C C -2.268 172.732 174.990 0.016 0.000 1.141 85 C CA -1.629 57.415 59.018 0.043 0.000 1.554 85 C CB 0.606 28.382 27.740 0.060 0.000 1.778 85 C HN 0.319 nan 8.230 nan 0.000 0.429 86 P HA 0.165 nan 4.420 nan 0.000 0.255 86 P C -0.131 177.249 177.300 0.133 0.000 1.248 86 P CA 0.302 63.396 63.100 -0.011 0.000 0.807 86 P CB 0.007 31.638 31.700 -0.115 0.000 1.150 87 F N 0.699 120.455 119.950 -0.325 0.000 2.411 87 F HA 0.253 4.833 4.527 0.087 0.000 0.350 87 F C 0.864 176.525 175.800 -0.232 0.000 1.114 87 F CA -2.043 55.760 58.000 -0.329 0.000 1.135 87 F CB 0.028 38.726 39.000 -0.505 0.000 1.120 87 F HN -0.294 nan 8.300 nan 0.000 0.495 88 I N 6.089 126.561 120.570 -0.163 0.000 2.395 88 I HA 0.294 4.511 4.170 0.078 0.000 0.289 88 I C -2.135 174.014 176.117 0.053 0.000 1.023 88 I CA -2.389 58.827 61.300 -0.140 0.000 1.350 88 I CB -0.076 37.700 38.000 -0.373 0.000 1.409 88 I HN 0.313 nan 8.210 nan 0.000 0.507 89 P HA 0.285 nan 4.420 nan 0.000 0.276 89 P C 0.828 178.120 177.300 -0.013 0.000 1.252 89 P CA -0.729 62.371 63.100 -0.000 0.000 0.802 89 P CB 0.789 32.489 31.700 -0.001 0.000 1.035 90 R N 0.703 121.203 120.500 0.001 0.000 2.305 90 R HA -0.357 4.030 4.340 0.078 0.000 0.226 90 R C 1.766 178.076 176.300 0.016 0.000 1.105 90 R CA 2.757 58.868 56.100 0.020 0.000 0.832 90 R CB -0.996 29.328 30.300 0.040 0.000 0.982 90 R HN 0.478 nan 8.270 nan 0.000 0.391 91 E N -0.628 119.584 120.200 0.020 0.000 2.108 91 E HA -0.255 4.142 4.350 0.078 0.000 0.203 91 E C 1.825 178.440 176.600 0.024 0.000 1.022 91 E CA 1.982 58.402 56.400 0.034 0.000 0.823 91 E CB -0.352 29.374 29.700 0.043 0.000 0.744 91 E HN 0.583 nan 8.360 nan 0.000 0.456 92 A N 0.115 122.917 122.820 -0.029 0.000 1.898 92 A HA -0.021 4.346 4.320 0.078 0.000 0.216 92 A C 2.458 179.882 177.584 -0.266 0.000 1.181 92 A CA 1.736 53.644 52.037 -0.214 0.000 0.620 92 A CB -1.057 17.765 19.000 -0.298 0.000 0.819 92 A HN 0.359 nan 8.150 nan 0.000 0.442 93 G N -0.680 108.057 108.800 -0.104 0.000 2.421 93 G HA2 -0.120 3.887 3.960 0.078 0.000 0.217 93 G HA3 -0.120 3.887 3.960 0.078 0.000 0.217 93 G C 1.421 176.316 174.900 -0.008 0.000 1.143 93 G CA 0.864 45.926 45.100 -0.064 0.000 0.784 93 G HN 0.641 nan 8.290 nan 0.000 0.541 94 E N 0.429 120.640 120.200 0.018 0.000 2.158 94 E HA 0.118 4.515 4.350 0.078 0.000 0.191 94 E C 2.892 179.529 176.600 0.062 0.000 0.982 94 E CA 0.446 56.875 56.400 0.048 0.000 0.823 94 E CB -0.035 29.695 29.700 0.051 0.000 0.766 94 E HN 0.379 nan 8.360 nan 0.000 0.468 95 A N 1.636 124.500 122.820 0.073 0.000 1.845 95 A HA -0.201 4.166 4.320 0.078 0.000 0.215 95 A C 0.941 178.625 177.584 0.166 0.000 1.195 95 A CA 0.690 52.815 52.037 0.147 0.000 0.616 95 A CB -0.982 18.170 19.000 0.252 0.000 0.832 95 A HN 0.392 nan 8.150 nan 0.000 0.443 96 Y N 2.538 122.776 120.300 -0.104 0.000 2.861 96 Y HA -0.057 4.537 4.550 0.072 0.000 0.375 96 Y C 0.127 175.947 175.900 -0.132 0.000 1.293 96 Y CA 0.253 58.227 58.100 -0.211 0.000 1.651 96 Y CB 0.219 38.154 38.460 -0.875 0.000 1.156 96 Y HN 0.523 nan 8.280 nan 0.000 0.533 97 D N 4.372 124.432 120.400 -0.566 0.000 2.563 97 D HA 0.041 4.728 4.640 0.078 0.000 0.237 97 D C -0.066 176.110 176.300 -0.206 0.000 1.282 97 D CA -0.382 53.480 54.000 -0.231 0.000 0.816 97 D CB -0.524 40.276 40.800 -0.000 0.000 1.066 97 D HN 0.183 nan 8.370 nan 0.000 0.501 98 F N 1.158 120.546 119.950 -0.937 0.000 2.514 98 F HA 0.349 4.951 4.527 0.125 0.000 0.309 98 F C 1.027 176.716 175.800 -0.185 0.000 1.279 98 F CA -1.001 56.709 58.000 -0.483 0.000 1.304 98 F CB 0.203 38.854 39.000 -0.582 0.000 1.223 98 F HN -0.141 nan 8.300 nan 0.000 0.563 99 I N 1.575 122.195 120.570 0.083 0.000 2.607 99 I HA 0.177 4.394 4.170 0.078 0.000 0.290 99 I C -1.906 174.249 176.117 0.064 0.000 1.129 99 I CA -1.630 59.662 61.300 -0.014 0.000 1.042 99 I CB 2.901 40.795 38.000 -0.178 0.000 1.242 99 I HN 0.234 nan 8.210 nan 0.000 0.421 100 P HA -0.052 nan 4.420 nan 0.000 0.231 100 P C 1.476 178.926 177.300 0.251 0.000 1.168 100 P CA 0.699 63.867 63.100 0.113 0.000 0.779 100 P CB -0.080 31.689 31.700 0.115 0.000 0.844 101 T N -1.601 113.149 114.554 0.327 0.000 2.869 101 T HA -0.150 4.247 4.350 0.078 0.000 0.270 101 T C 1.491 176.364 174.700 0.289 0.000 1.082 101 T CA 1.922 64.238 62.100 0.359 0.000 1.123 101 T CB -1.034 68.063 68.868 0.382 0.000 0.856 101 T HN 0.217 nan 8.240 nan 0.000 0.499 102 S N -0.529 115.391 115.700 0.367 0.000 2.593 102 S HA 0.482 4.999 4.470 0.078 0.000 0.236 102 S C 0.385 175.078 174.600 0.155 0.000 0.991 102 S CA -0.902 57.467 58.200 0.281 0.000 0.963 102 S CB -0.315 63.086 63.200 0.336 0.000 0.865 102 S HN 0.532 nan 8.310 nan 0.000 0.488 103 M N 1.510 121.218 119.600 0.179 0.000 2.494 103 M HA 0.535 5.062 4.480 0.078 0.000 0.300 103 M C -0.786 175.646 176.300 0.220 0.000 1.189 103 M CA -0.606 54.775 55.300 0.135 0.000 0.982 103 M CB 0.668 33.292 32.600 0.040 0.000 1.534 103 M HN -0.026 nan 8.290 nan 0.000 0.488 104 D N 0.717 121.187 120.400 0.116 0.000 2.252 104 D HA 0.460 5.147 4.640 0.078 0.000 0.245 104 D C -2.464 173.745 176.300 -0.152 0.000 1.009 104 D CA -1.310 52.720 54.000 0.050 0.000 0.870 104 D CB 1.726 42.585 40.800 0.098 0.000 1.251 104 D HN 0.122 nan 8.370 nan 0.000 0.460 105 P HA 0.042 nan 4.420 nan 0.000 0.266 105 P C -1.994 175.119 177.300 -0.312 0.000 1.193 105 P CA -0.521 62.240 63.100 -0.565 0.000 0.770 105 P CB 0.349 31.346 31.700 -1.172 0.000 0.836 106 P HA 0.119 nan 4.420 nan 0.000 0.269 106 P C 0.830 178.120 177.300 -0.017 0.000 1.478 106 P CA 0.211 63.263 63.100 -0.081 0.000 1.045 106 P CB 0.165 31.852 31.700 -0.021 0.000 1.512 107 E N 0.927 121.128 120.200 0.002 0.000 2.150 107 E HA -0.202 4.196 4.350 0.078 0.000 0.193 107 E C 1.801 178.477 176.600 0.127 0.000 0.985 107 E CA 0.704 57.152 56.400 0.080 0.000 0.814 107 E CB 0.021 29.767 29.700 0.077 0.000 0.752 107 E HN 0.198 nan 8.360 nan 0.000 0.466 108 Q N 0.801 120.619 119.800 0.030 0.000 2.369 108 Q HA -0.155 4.232 4.340 0.078 0.000 0.206 108 Q C 2.170 178.221 176.000 0.086 0.000 0.963 108 Q CA 0.696 56.523 55.803 0.041 0.000 0.894 108 Q CB -0.005 28.684 28.738 -0.082 0.000 0.965 108 Q HN 0.173 nan 8.270 nan 0.000 0.475 109 R N -0.175 120.349 120.500 0.041 0.000 2.080 109 R HA -0.086 4.301 4.340 0.078 0.000 0.222 109 R C 1.760 178.070 176.300 0.017 0.000 1.107 109 R CA 0.791 56.888 56.100 -0.005 0.000 0.980 109 R CB -0.146 30.125 30.300 -0.048 0.000 0.879 109 R HN 0.191 nan 8.270 nan 0.000 0.439 110 Q N 0.018 119.824 119.800 0.010 0.000 2.250 110 Q HA -0.230 4.157 4.340 0.078 0.000 0.215 110 Q C 1.800 177.734 176.000 -0.109 0.000 1.002 110 Q CA 2.080 57.829 55.803 -0.091 0.000 0.910 110 Q CB -0.408 28.226 28.738 -0.173 0.000 0.939 110 Q HN 0.436 nan 8.270 nan 0.000 0.416 111 F N -1.057 118.883 119.950 -0.017 0.000 2.559 111 F HA 0.142 4.679 4.527 0.017 0.000 0.286 111 F C 2.472 178.269 175.800 -0.006 0.000 1.108 111 F CA 0.126 58.123 58.000 -0.006 0.000 1.436 111 F CB -0.044 38.960 39.000 0.007 0.000 1.130 111 F HN -0.030 nan 8.300 nan 0.000 0.584 112 R N 1.138 121.736 120.500 0.163 0.000 2.096 112 R HA -0.105 4.282 4.340 0.078 0.000 0.235 112 R C 2.168 178.496 176.300 0.046 0.000 1.127 112 R CA 1.425 57.571 56.100 0.075 0.000 0.968 112 R CB -0.425 29.880 30.300 0.008 0.000 0.861 112 R HN 0.201 nan 8.270 nan 0.000 0.440 113 A N 0.858 123.693 122.820 0.026 0.000 2.070 113 A HA -0.109 4.258 4.320 0.078 0.000 0.220 113 A C 1.952 179.538 177.584 0.004 0.000 1.159 113 A CA 1.042 53.080 52.037 0.001 0.000 0.656 113 A CB -0.338 18.649 19.000 -0.021 0.000 0.800 113 A HN 0.422 nan 8.150 nan 0.000 0.453 114 L N -1.010 120.221 121.223 0.014 0.000 2.168 114 L HA 0.254 4.641 4.340 0.078 0.000 0.203 114 L C 2.555 179.446 176.870 0.035 0.000 1.078 114 L CA 1.739 56.585 54.840 0.010 0.000 0.780 114 L CB -0.593 41.460 42.059 -0.011 0.000 0.939 114 L HN 0.245 nan 8.230 nan 0.000 0.451 115 A N -0.339 122.519 122.820 0.063 0.000 2.019 115 A HA -0.238 4.129 4.320 0.078 0.000 0.219 115 A C 2.068 179.683 177.584 0.052 0.000 1.164 115 A CA 1.777 53.852 52.037 0.065 0.000 0.644 115 A CB -0.931 18.117 19.000 0.081 0.000 0.805 115 A HN 0.596 nan 8.150 nan 0.000 0.449 116 N N -0.129 118.595 118.700 0.040 0.000 2.331 116 N HA -0.117 4.671 4.740 0.078 0.000 0.180 116 N C 1.705 177.229 175.510 0.024 0.000 1.019 116 N CA 1.299 54.369 53.050 0.035 0.000 0.881 116 N CB -0.284 38.218 38.487 0.025 0.000 0.972 116 N HN 0.636 nan 8.380 nan 0.000 0.435 117 Q N -0.761 119.047 119.800 0.014 0.000 2.291 117 Q HA -0.034 4.353 4.340 0.078 0.000 0.205 117 Q C 1.609 177.612 176.000 0.005 0.000 0.970 117 Q CA 1.195 57.000 55.803 0.003 0.000 0.876 117 Q CB 0.238 28.971 28.738 -0.008 0.000 0.935 117 Q HN 0.410 nan 8.270 nan 0.000 0.455 118 V N -3.577 116.347 119.914 0.016 0.000 3.644 118 V HA 0.144 4.311 4.120 0.078 0.000 0.267 118 V C 1.351 177.459 176.094 0.024 0.000 1.277 118 V CA 0.413 62.720 62.300 0.011 0.000 1.096 118 V CB 0.607 32.436 31.823 0.010 0.000 0.828 118 V HN 0.241 nan 8.190 nan 0.000 0.446 119 V N -2.761 117.178 119.914 0.042 0.000 3.432 119 V HA 0.716 4.883 4.120 0.078 0.000 0.290 119 V C 0.879 177.013 176.094 0.067 0.000 1.591 119 V CA 0.485 62.822 62.300 0.061 0.000 1.069 119 V CB -0.293 31.584 31.823 0.091 0.000 0.892 119 V HN 0.444 nan 8.190 nan 0.000 0.436 120 G N 0.109 108.943 108.800 0.056 0.000 2.510 120 G HA2 0.419 4.426 3.960 0.078 0.000 0.280 120 G HA3 0.419 4.426 3.960 0.078 0.000 0.280 120 G C 0.627 175.545 174.900 0.029 0.000 1.386 120 G CA -0.200 44.948 45.100 0.079 0.000 1.047 120 G HN 0.164 nan 8.290 nan 0.000 0.527 121 M N 0.879 120.449 119.600 -0.050 0.000 2.073 121 M HA -0.092 4.435 4.480 0.078 0.000 0.258 121 M C -0.036 176.228 176.300 -0.060 0.000 1.070 121 M CA 2.131 57.351 55.300 -0.134 0.000 1.103 121 M CB -1.241 31.180 32.600 -0.299 0.000 1.321 121 M HN 0.305 nan 8.290 nan 0.000 0.405 122 P HA -0.141 nan 4.420 nan 0.000 0.216 122 P C 1.706 178.995 177.300 -0.018 0.000 1.154 122 P CA 1.503 64.583 63.100 -0.033 0.000 0.865 122 P CB -0.379 31.302 31.700 -0.032 0.000 0.789 123 V N -0.258 119.649 119.914 -0.010 0.000 2.546 123 V HA -0.183 3.984 4.120 0.078 0.000 0.254 123 V C 2.635 178.732 176.094 0.004 0.000 1.076 123 V CA 1.663 63.962 62.300 -0.003 0.000 1.087 123 V CB -0.973 30.853 31.823 0.004 0.000 0.674 123 V HN -0.019 nan 8.190 nan 0.000 0.470 124 V N -0.429 119.490 119.914 0.009 0.000 3.052 124 V HA -0.073 4.094 4.120 0.078 0.000 0.254 124 V C 1.910 178.014 176.094 0.017 0.000 1.100 124 V CA 1.364 63.677 62.300 0.022 0.000 1.112 124 V CB -0.255 31.593 31.823 0.043 0.000 0.738 124 V HN 0.540 nan 8.190 nan 0.000 0.469 125 D N 0.243 120.646 120.400 0.005 0.000 2.232 125 D HA -0.041 4.646 4.640 0.078 0.000 0.220 125 D C 2.105 178.408 176.300 0.006 0.000 0.982 125 D CA 0.806 54.808 54.000 0.004 0.000 0.892 125 D CB -0.208 40.586 40.800 -0.009 0.000 1.040 125 D HN 0.197 nan 8.370 nan 0.000 0.463 126 K N 0.370 120.770 120.400 -0.001 0.000 2.071 126 K HA -0.157 4.210 4.320 0.078 0.000 0.217 126 K C 1.904 178.506 176.600 0.003 0.000 1.054 126 K CA 1.057 57.343 56.287 -0.001 0.000 0.937 126 K CB -0.304 32.192 32.500 -0.007 0.000 0.719 126 K HN 0.123 nan 8.250 nan 0.000 0.454 127 L N 0.755 121.980 121.223 0.003 0.000 2.622 127 L HA -0.083 4.304 4.340 0.078 0.000 0.233 127 L C 2.019 178.901 176.870 0.019 0.000 1.156 127 L CA 0.347 55.190 54.840 0.004 0.000 0.866 127 L CB -0.329 41.728 42.059 -0.002 0.000 0.980 127 L HN 0.323 nan 8.230 nan 0.000 0.448 128 E N 1.032 121.248 120.200 0.027 0.000 2.049 128 E HA -0.270 4.127 4.350 0.078 0.000 0.198 128 E C 1.563 178.195 176.600 0.053 0.000 1.007 128 E CA 2.061 58.486 56.400 0.043 0.000 0.809 128 E CB 0.050 29.773 29.700 0.037 0.000 0.749 128 E HN 0.655 nan 8.360 nan 0.000 0.450 129 N N -0.430 118.295 118.700 0.042 0.000 2.354 129 N HA -0.040 4.747 4.740 0.078 0.000 0.179 129 N C 1.692 177.237 175.510 0.058 0.000 1.021 129 N CA 0.059 53.139 53.050 0.049 0.000 0.887 129 N CB 0.162 38.672 38.487 0.037 0.000 0.974 129 N HN -0.064 nan 8.380 nan 0.000 0.437 130 R N 0.750 121.277 120.500 0.045 0.000 2.092 130 R HA 0.019 4.406 4.340 0.078 0.000 0.231 130 R C 1.591 177.928 176.300 0.061 0.000 1.119 130 R CA 0.734 56.858 56.100 0.040 0.000 0.970 130 R CB -0.578 29.729 30.300 0.012 0.000 0.864 130 R HN 0.259 nan 8.270 nan 0.000 0.440 131 I N 0.679 121.292 120.570 0.071 0.000 2.286 131 I HA -0.161 4.056 4.170 0.078 0.000 0.245 131 I C 2.372 178.649 176.117 0.267 0.000 1.104 131 I CA 1.067 62.443 61.300 0.126 0.000 1.397 131 I CB -1.038 37.027 38.000 0.108 0.000 1.072 131 I HN 0.050 nan 8.210 nan 0.000 0.417 132 Q N 1.300 121.208 119.800 0.179 0.000 2.020 132 Q HA -0.229 4.158 4.340 0.078 0.000 0.202 132 Q C 2.436 178.526 176.000 0.151 0.000 0.982 132 Q CA 2.492 58.389 55.803 0.157 0.000 0.838 132 Q CB -0.349 28.453 28.738 0.106 0.000 0.899 132 Q HN 0.559 nan 8.270 nan 0.000 0.423 133 E N -0.767 119.508 120.200 0.126 0.000 2.285 133 E HA -0.080 4.317 4.350 0.078 0.000 0.194 133 E C 1.847 178.528 176.600 0.135 0.000 0.997 133 E CA 0.848 57.312 56.400 0.107 0.000 0.845 133 E CB -0.750 28.995 29.700 0.076 0.000 0.782 133 E HN 0.459 nan 8.360 nan 0.000 0.491 134 L N 0.885 122.222 121.223 0.191 0.000 2.044 134 L HA 0.334 4.721 4.340 0.078 0.000 0.205 134 L C 2.716 179.750 176.870 0.274 0.000 1.075 134 L CA 2.043 57.023 54.840 0.234 0.000 0.747 134 L CB -1.323 40.954 42.059 0.364 0.000 0.903 134 L HN 0.367 nan 8.230 nan 0.000 0.435 135 A N -1.289 121.721 122.820 0.317 0.000 1.883 135 A HA -0.257 4.110 4.320 0.078 0.000 0.217 135 A C 2.398 180.082 177.584 0.167 0.000 1.186 135 A CA 2.114 54.243 52.037 0.153 0.000 0.624 135 A CB -1.363 17.681 19.000 0.073 0.000 0.822 135 A HN 0.595 nan 8.150 nan 0.000 0.444 136 C N -1.593 117.780 119.300 0.122 0.000 2.500 136 C HA 0.032 4.539 4.460 0.078 0.000 0.279 136 C C 3.122 178.148 174.990 0.060 0.000 1.288 136 C CA 0.742 59.796 59.018 0.061 0.000 1.710 136 C CB -1.083 26.686 27.740 0.048 0.000 2.052 136 C HN 0.710 nan 8.230 nan 0.000 0.488 137 S N 1.050 116.799 115.700 0.082 0.000 2.460 137 S HA -0.278 4.239 4.470 0.078 0.000 0.241 137 S C 1.739 176.389 174.600 0.083 0.000 1.051 137 S CA 2.276 60.521 58.200 0.075 0.000 1.223 137 S CB -0.702 62.549 63.200 0.085 0.000 1.160 137 S HN 0.391 nan 8.310 nan 0.000 0.424 138 L N 1.170 122.475 121.223 0.138 0.000 2.119 138 L HA -0.216 4.171 4.340 0.078 0.000 0.226 138 L C 2.275 179.219 176.870 0.124 0.000 1.093 138 L CA 2.050 57.004 54.840 0.188 0.000 0.806 138 L CB -0.772 41.492 42.059 0.341 0.000 0.902 138 L HN 0.500 nan 8.230 nan 0.000 0.444 139 I N -1.662 118.923 120.570 0.025 0.000 2.500 139 I HA -0.138 4.079 4.170 0.078 0.000 0.252 139 I C 2.441 178.448 176.117 -0.183 0.000 1.142 139 I CA 0.866 62.044 61.300 -0.203 0.000 1.451 139 I CB -1.129 36.653 38.000 -0.363 0.000 1.093 139 I HN 0.326 nan 8.210 nan 0.000 0.430 140 E N 1.136 121.285 120.200 -0.085 0.000 2.047 140 E HA -0.177 4.220 4.350 0.078 0.000 0.191 140 E C 2.397 178.990 176.600 -0.011 0.000 0.987 140 E CA 1.635 58.000 56.400 -0.058 0.000 0.799 140 E CB -0.250 29.436 29.700 -0.024 0.000 0.752 140 E HN 0.151 nan 8.360 nan 0.000 0.449 141 S N -0.697 115.017 115.700 0.023 0.000 2.402 141 S HA -0.107 4.410 4.470 0.078 0.000 0.233 141 S C 1.690 176.337 174.600 0.077 0.000 1.030 141 S CA 1.060 59.289 58.200 0.049 0.000 1.003 141 S CB -0.216 63.023 63.200 0.065 0.000 0.813 141 S HN 0.250 nan 8.310 nan 0.000 0.477 142 L N 0.679 121.952 121.223 0.083 0.000 2.013 142 L HA 0.011 4.398 4.340 0.078 0.000 0.204 142 L C 2.748 179.764 176.870 0.244 0.000 1.081 142 L CA 1.418 56.351 54.840 0.155 0.000 0.751 142 L CB -0.797 41.304 42.059 0.070 0.000 0.901 142 L HN 0.292 nan 8.230 nan 0.000 0.440 143 R N 1.142 121.678 120.500 0.059 0.000 2.119 143 R HA -0.175 4.212 4.340 0.078 0.000 0.246 143 R C -0.689 175.847 176.300 0.394 0.000 1.146 143 R CA 1.979 58.151 56.100 0.120 0.000 0.962 143 R CB -1.533 28.673 30.300 -0.157 0.000 0.863 143 R HN 0.279 nan 8.270 nan 0.000 0.442 144 P HA -0.126 nan 4.420 nan 0.000 0.229 144 P C 0.252 177.600 177.300 0.080 0.000 1.150 144 P CA 1.265 64.448 63.100 0.138 0.000 0.765 144 P CB -0.067 31.674 31.700 0.068 0.000 0.783 145 Q N -1.243 118.595 119.800 0.064 0.000 2.402 145 Q HA 0.223 4.610 4.340 0.078 0.000 0.206 145 Q C 1.580 177.322 176.000 -0.429 0.000 0.919 145 Q CA 0.648 56.373 55.803 -0.131 0.000 0.923 145 Q CB -0.131 28.564 28.738 -0.071 0.000 1.048 145 Q HN 0.214 nan 8.270 nan 0.000 0.515 146 G N 1.755 109.992 108.800 -0.939 0.000 2.159 146 G HA2 -0.317 3.691 3.960 0.078 0.000 0.256 146 G HA3 -0.317 3.691 3.960 0.078 0.000 0.256 146 G C -0.059 173.855 174.900 -1.643 0.000 0.977 146 G CA 0.554 44.824 45.100 -1.385 0.000 0.652 146 G HN 0.451 nan 8.290 nan 0.000 0.531 147 Q N -1.703 117.186 119.800 -1.517 0.000 2.574 147 Q HA 0.542 4.929 4.340 0.078 0.000 0.265 147 Q C -0.558 175.397 176.000 -0.074 0.000 0.975 147 Q CA -0.687 54.732 55.803 -0.639 0.000 0.923 147 Q CB 1.127 29.669 28.738 -0.326 0.000 1.518 147 Q HN 1.549 nan 8.270 nan 0.000 0.401 148 C N -0.053 119.350 119.300 0.171 0.000 3.241 148 C HA 0.656 5.163 4.460 0.078 0.000 0.348 148 C C -1.049 174.066 174.990 0.207 0.000 1.180 148 C CA -0.804 58.369 59.018 0.259 0.000 1.273 148 C CB 0.923 28.918 27.740 0.425 0.000 1.620 148 C HN 1.130 nan 8.230 nan 0.000 0.510 149 N N 1.142 119.927 118.700 0.141 0.000 2.405 149 N HA 0.258 5.045 4.740 0.078 0.000 0.260 149 N C 0.582 176.175 175.510 0.137 0.000 1.152 149 N CA -0.506 52.615 53.050 0.118 0.000 0.948 149 N CB 0.328 38.856 38.487 0.067 0.000 1.111 149 N HN 0.666 nan 8.380 nan 0.000 0.485 150 F N 3.682 123.651 119.950 0.033 0.000 2.069 150 F HA -0.258 4.316 4.527 0.078 0.000 0.298 150 F C 2.662 178.457 175.800 -0.009 0.000 1.113 150 F CA 2.217 60.207 58.000 -0.017 0.000 1.214 150 F CB -0.893 38.019 39.000 -0.146 0.000 0.978 150 F HN 0.672 nan 8.300 nan 0.000 0.474 151 T N -0.502 114.025 114.554 -0.045 0.000 2.572 151 T HA -0.407 3.990 4.350 0.078 0.000 0.258 151 T C 1.568 176.168 174.700 -0.166 0.000 1.154 151 T CA 2.440 64.454 62.100 -0.144 0.000 1.157 151 T CB -1.208 67.623 68.868 -0.061 0.000 0.856 151 T HN 0.678 nan 8.240 nan 0.000 0.443 152 E N 0.437 120.584 120.200 -0.088 0.000 2.340 152 E HA 0.086 4.483 4.350 0.078 0.000 0.194 152 E C 1.684 178.253 176.600 -0.051 0.000 0.996 152 E CA 0.488 56.852 56.400 -0.060 0.000 0.869 152 E CB -0.027 29.664 29.700 -0.015 0.000 0.835 152 E HN 0.452 nan 8.360 nan 0.000 0.493 153 D N -0.322 120.054 120.400 -0.040 0.000 2.269 153 D HA -0.066 4.621 4.640 0.078 0.000 0.208 153 D C 0.745 177.076 176.300 0.050 0.000 0.963 153 D CA 1.046 55.061 54.000 0.025 0.000 0.864 153 D CB 0.188 41.053 40.800 0.107 0.000 0.936 153 D HN 0.314 nan 8.370 nan 0.000 0.505 154 Y N -0.779 119.335 120.300 -0.310 0.000 3.189 154 Y HA 0.289 4.888 4.550 0.081 0.000 0.213 154 Y C 1.954 177.579 175.900 -0.459 0.000 1.032 154 Y CA 0.533 58.407 58.100 -0.376 0.000 1.482 154 Y CB -0.192 37.951 38.460 -0.528 0.000 1.460 154 Y HN -0.151 nan 8.280 nan 0.000 0.398 155 A N 0.941 123.323 122.820 -0.730 0.000 1.948 155 A HA -0.212 4.155 4.320 0.078 0.000 0.220 155 A C 1.760 179.195 177.584 -0.248 0.000 1.177 155 A CA 2.372 54.127 52.037 -0.469 0.000 0.636 155 A CB -0.595 18.190 19.000 -0.358 0.000 0.815 155 A HN 0.699 nan 8.150 nan 0.000 0.449 156 E N -0.839 119.234 120.200 -0.212 0.000 2.014 156 E HA -0.085 4.312 4.350 0.078 0.000 0.190 156 E C -0.587 175.956 176.600 -0.094 0.000 0.980 156 E CA 0.901 57.232 56.400 -0.115 0.000 0.807 156 E CB -0.674 28.979 29.700 -0.079 0.000 0.770 156 E HN 0.413 nan 8.360 nan 0.000 0.451 157 P HA -0.190 nan 4.420 nan 0.000 0.218 157 P C 1.191 178.476 177.300 -0.026 0.000 1.148 157 P CA 1.208 64.284 63.100 -0.040 0.000 0.822 157 P CB -0.103 31.589 31.700 -0.013 0.000 0.784 158 F N 1.876 121.637 119.950 -0.315 0.000 2.118 158 F HA 0.097 4.674 4.527 0.084 0.000 0.293 158 F C -0.953 174.760 175.800 -0.144 0.000 1.102 158 F CA 0.819 58.649 58.000 -0.283 0.000 1.247 158 F CB -1.623 37.058 39.000 -0.532 0.000 1.017 158 F HN -0.068 nan 8.300 nan 0.000 0.475 159 P HA -0.145 nan 4.420 nan 0.000 0.217 159 P C 1.943 179.172 177.300 -0.119 0.000 1.150 159 P CA 1.794 64.732 63.100 -0.271 0.000 0.832 159 P CB -0.235 31.434 31.700 -0.052 0.000 0.787 160 I N -0.782 119.751 120.570 -0.063 0.000 2.493 160 I HA -0.161 4.056 4.170 0.078 0.000 0.254 160 I C 2.737 178.885 176.117 0.051 0.000 1.160 160 I CA 1.209 62.516 61.300 0.012 0.000 1.445 160 I CB -0.291 37.707 38.000 -0.003 0.000 1.086 160 I HN -0.148 nan 8.210 nan 0.000 0.433 161 R N 0.007 120.493 120.500 -0.024 0.000 2.100 161 R HA 0.001 4.388 4.340 0.078 0.000 0.220 161 R C 2.261 178.545 176.300 -0.026 0.000 1.091 161 R CA 0.633 56.730 56.100 -0.005 0.000 0.986 161 R CB -0.040 30.256 30.300 -0.007 0.000 0.888 161 R HN 0.157 nan 8.270 nan 0.000 0.444 162 I N 0.727 121.235 120.570 -0.103 0.000 2.143 162 I HA -0.354 3.863 4.170 0.078 0.000 0.245 162 I C 2.144 178.260 176.117 -0.001 0.000 1.068 162 I CA 1.747 62.978 61.300 -0.115 0.000 1.326 162 I CB -0.869 36.952 38.000 -0.299 0.000 1.028 162 I HN 0.108 nan 8.210 nan 0.000 0.412 163 F N 1.003 120.892 119.950 -0.101 0.000 2.163 163 F HA -0.199 4.355 4.527 0.045 0.000 0.297 163 F C 2.533 178.313 175.800 -0.033 0.000 1.094 163 F CA 1.248 59.213 58.000 -0.058 0.000 1.290 163 F CB -0.175 38.797 39.000 -0.047 0.000 1.017 163 F HN -0.091 nan 8.300 nan 0.000 0.483 164 M N 0.003 119.605 119.600 0.003 0.000 2.106 164 M HA -0.211 4.316 4.480 0.078 0.000 0.259 164 M C 2.256 178.469 176.300 -0.145 0.000 1.068 164 M CA 1.419 56.666 55.300 -0.088 0.000 1.100 164 M CB -1.777 30.843 32.600 0.033 0.000 1.351 164 M HN 0.359 nan 8.290 nan 0.000 0.404 165 L N 0.133 121.293 121.223 -0.106 0.000 1.976 165 L HA -0.158 4.229 4.340 0.078 0.000 0.209 165 L C 2.259 179.039 176.870 -0.151 0.000 1.071 165 L CA 1.537 56.320 54.840 -0.094 0.000 0.746 165 L CB -0.926 41.095 42.059 -0.062 0.000 0.890 165 L HN 0.214 nan 8.230 nan 0.000 0.432 166 L N 0.113 121.213 121.223 -0.204 0.000 2.046 166 L HA -0.069 4.318 4.340 0.078 0.000 0.208 166 L C 2.355 179.037 176.870 -0.314 0.000 1.077 166 L CA 2.166 56.871 54.840 -0.226 0.000 0.747 166 L CB -1.543 40.387 42.059 -0.216 0.000 0.896 166 L HN 0.370 nan 8.230 nan 0.000 0.432 167 A N -0.845 121.649 122.820 -0.543 0.000 2.235 167 A HA 0.245 4.612 4.320 0.078 0.000 0.208 167 A C 1.718 179.159 177.584 -0.239 0.000 1.172 167 A CA 0.661 52.410 52.037 -0.480 0.000 0.786 167 A CB -1.331 17.239 19.000 -0.717 0.000 0.804 167 A HN 0.663 nan 8.150 nan 0.000 0.479 168 G N -0.130 108.561 108.800 -0.181 0.000 2.485 168 G HA2 -0.280 3.727 3.960 0.078 0.000 0.315 168 G HA3 -0.280 3.727 3.960 0.078 0.000 0.315 168 G C 0.232 175.095 174.900 -0.062 0.000 0.914 168 G CA 0.819 45.859 45.100 -0.100 0.000 0.889 168 G HN 0.534 nan 8.290 nan 0.000 0.512 169 L N 0.767 121.952 121.223 -0.063 0.000 2.439 169 L HA 0.315 4.702 4.340 0.078 0.000 0.269 169 L C -1.192 175.706 176.870 0.046 0.000 1.179 169 L CA -1.835 53.025 54.840 0.034 0.000 0.828 169 L CB 0.467 42.587 42.059 0.102 0.000 1.106 169 L HN 0.021 nan 8.230 nan 0.000 0.467 170 P HA 0.141 nan 4.420 nan 0.000 0.277 170 P C -0.325 177.015 177.300 0.067 0.000 1.240 170 P CA -0.435 62.701 63.100 0.061 0.000 0.798 170 P CB 0.861 32.599 31.700 0.064 0.000 0.979 171 E N 0.594 120.823 120.200 0.048 0.000 2.216 171 E HA -0.150 4.247 4.350 0.078 0.000 0.192 171 E C 1.230 177.860 176.600 0.050 0.000 0.988 171 E CA 0.815 57.244 56.400 0.048 0.000 0.834 171 E CB -0.216 29.506 29.700 0.035 0.000 0.772 171 E HN 0.514 nan 8.360 nan 0.000 0.479 172 E N 0.983 121.213 120.200 0.050 0.000 2.401 172 E HA -0.209 4.188 4.350 0.078 0.000 0.204 172 E C 0.974 177.613 176.600 0.065 0.000 1.036 172 E CA 1.109 57.539 56.400 0.049 0.000 0.856 172 E CB -0.035 29.692 29.700 0.045 0.000 0.770 172 E HN 0.215 nan 8.360 nan 0.000 0.527 173 D N -1.066 119.382 120.400 0.080 0.000 2.355 173 D HA 0.103 4.790 4.640 0.078 0.000 0.206 173 D C 1.709 178.037 176.300 0.046 0.000 1.010 173 D CA 0.023 54.077 54.000 0.090 0.000 0.875 173 D CB 0.095 40.994 40.800 0.165 0.000 0.966 173 D HN 0.187 nan 8.370 nan 0.000 0.512 174 I N 1.762 122.359 120.570 0.044 0.000 2.143 174 I HA -0.271 3.946 4.170 0.078 0.000 0.245 174 I C -0.663 175.474 176.117 0.034 0.000 1.068 174 I CA 1.497 62.815 61.300 0.030 0.000 1.326 174 I CB -1.453 36.568 38.000 0.035 0.000 1.028 174 I HN 0.029 nan 8.210 nan 0.000 0.412 175 P HA -0.157 nan 4.420 nan 0.000 0.223 175 P C 1.311 178.671 177.300 0.099 0.000 1.151 175 P CA 1.449 64.586 63.100 0.062 0.000 0.787 175 P CB -0.069 31.659 31.700 0.047 0.000 0.788 176 H N -0.243 118.826 119.070 -0.003 0.000 2.372 176 H HA 0.057 4.661 4.556 0.079 0.000 0.301 176 H C 1.762 177.083 175.328 -0.012 0.000 1.065 176 H CA 1.165 57.217 56.048 0.007 0.000 1.364 176 H CB -0.838 28.911 29.762 -0.021 0.000 1.406 176 H HN -0.075 nan 8.280 nan 0.000 0.521 177 L N 0.017 121.132 121.223 -0.179 0.000 2.131 177 L HA -0.122 4.265 4.340 0.078 0.000 0.210 177 L C 2.397 179.173 176.870 -0.157 0.000 1.092 177 L CA 1.344 56.033 54.840 -0.252 0.000 0.759 177 L CB -0.418 41.505 42.059 -0.227 0.000 0.903 177 L HN 0.202 nan 8.230 nan 0.000 0.435 178 K N 0.215 120.571 120.400 -0.074 0.000 2.062 178 K HA -0.212 4.155 4.320 0.078 0.000 0.205 178 K C 2.095 178.678 176.600 -0.029 0.000 1.051 178 K CA 1.465 57.726 56.287 -0.042 0.000 0.941 178 K CB -0.570 31.928 32.500 -0.002 0.000 0.719 178 K HN 0.234 nan 8.250 nan 0.000 0.440 179 Y N 0.647 120.884 120.300 -0.105 0.000 2.200 179 Y HA -0.054 4.544 4.550 0.079 0.000 0.290 179 Y C 1.539 177.372 175.900 -0.111 0.000 1.137 179 Y CA 1.620 59.672 58.100 -0.080 0.000 1.163 179 Y CB -0.100 38.329 38.460 -0.051 0.000 0.988 179 Y HN -0.014 nan 8.280 nan 0.000 0.518 180 L N -0.742 120.373 121.223 -0.180 0.000 2.201 180 L HA -0.176 4.211 4.340 0.078 0.000 0.212 180 L C 2.121 178.851 176.870 -0.234 0.000 1.105 180 L CA 1.592 56.272 54.840 -0.267 0.000 0.775 180 L CB -0.693 41.181 42.059 -0.308 0.000 0.913 180 L HN 0.237 nan 8.230 nan 0.000 0.440 181 T N -1.538 112.909 114.554 -0.178 0.000 2.976 181 T HA -0.087 4.310 4.350 0.078 0.000 0.257 181 T C 1.310 175.966 174.700 -0.074 0.000 1.051 181 T CA 0.804 62.846 62.100 -0.096 0.000 1.141 181 T CB -0.038 68.783 68.868 -0.077 0.000 0.881 181 T HN 0.225 nan 8.240 nan 0.000 0.461 182 D N 1.372 121.696 120.400 -0.127 0.000 2.144 182 D HA -0.072 4.615 4.640 0.078 0.000 0.199 182 D C 2.315 178.543 176.300 -0.119 0.000 0.984 182 D CA 0.756 54.694 54.000 -0.105 0.000 0.834 182 D CB -0.096 40.618 40.800 -0.144 0.000 0.955 182 D HN 0.232 nan 8.370 nan 0.000 0.465 183 Q N -0.542 119.112 119.800 -0.242 0.000 2.364 183 Q HA -0.032 4.355 4.340 0.078 0.000 0.209 183 Q C 1.862 177.847 176.000 -0.025 0.000 0.977 183 Q CA 0.683 56.371 55.803 -0.192 0.000 0.885 183 Q CB -0.181 28.386 28.738 -0.285 0.000 0.941 183 Q HN 0.494 nan 8.270 nan 0.000 0.464 184 M N -0.404 119.217 119.600 0.035 0.000 2.514 184 M HA -0.015 4.512 4.480 0.078 0.000 0.258 184 M C 1.596 178.138 176.300 0.403 0.000 1.119 184 M CA 1.331 56.837 55.300 0.344 0.000 1.111 184 M CB 0.122 32.917 32.600 0.325 0.000 1.390 184 M HN 0.152 nan 8.290 nan 0.000 0.475 185 T N -2.533 112.146 114.554 0.208 0.000 2.969 185 T HA 0.231 4.628 4.350 0.078 0.000 0.250 185 T C 1.094 175.887 174.700 0.155 0.000 1.021 185 T CA -0.208 61.983 62.100 0.152 0.000 1.003 185 T CB 0.201 69.132 68.868 0.104 0.000 1.040 185 T HN 0.255 nan 8.240 nan 0.000 0.492 186 R N 1.836 122.403 120.500 0.111 0.000 2.782 186 R HA 0.331 4.718 4.340 0.078 0.000 0.293 186 R C -3.068 173.260 176.300 0.046 0.000 1.333 186 R CA -1.544 54.629 56.100 0.120 0.000 1.479 186 R CB 0.833 31.183 30.300 0.083 0.000 1.306 186 R HN 0.277 nan 8.270 nan 0.000 0.654 187 P HA -0.066 nan 4.420 nan 0.000 0.263 187 P C 0.239 177.502 177.300 -0.062 0.000 1.195 187 P CA 0.095 63.156 63.100 -0.065 0.000 0.762 187 P CB 0.707 32.338 31.700 -0.115 0.000 0.799 188 D N 3.455 123.822 120.400 -0.055 0.000 2.351 188 D HA -0.113 4.574 4.640 0.078 0.000 0.216 188 D C 1.614 177.906 176.300 -0.014 0.000 0.968 188 D CA 1.563 55.555 54.000 -0.013 0.000 0.899 188 D CB -0.290 40.522 40.800 0.020 0.000 0.907 188 D HN 0.643 nan 8.370 nan 0.000 0.514 189 G N 0.152 108.929 108.800 -0.038 0.000 2.189 189 G HA2 -0.404 3.603 3.960 0.078 0.000 0.267 189 G HA3 -0.404 3.603 3.960 0.078 0.000 0.267 189 G C 1.266 176.166 174.900 0.001 0.000 0.975 189 G CA 1.345 46.426 45.100 -0.032 0.000 0.644 189 G HN 0.470 nan 8.290 nan 0.000 0.537 190 S N -0.677 115.039 115.700 0.027 0.000 2.420 190 S HA 0.093 4.610 4.470 0.078 0.000 0.237 190 S C 1.141 175.766 174.600 0.042 0.000 1.023 190 S CA 1.867 60.101 58.200 0.056 0.000 0.991 190 S CB -0.341 62.936 63.200 0.128 0.000 0.792 190 S HN 1.815 nan 8.310 nan 0.000 0.488 191 M N 0.228 119.837 119.600 0.016 0.000 2.414 191 M HA 0.464 4.991 4.480 0.078 0.000 0.287 191 M C -0.514 175.789 176.300 0.005 0.000 1.181 191 M CA -0.756 54.554 55.300 0.015 0.000 0.933 191 M CB 1.554 34.169 32.600 0.025 0.000 1.732 191 M HN 0.076 nan 8.290 nan 0.000 0.486 192 T N -0.354 114.212 114.554 0.020 0.000 2.791 192 T HA 0.136 4.533 4.350 0.078 0.000 0.323 192 T C 0.571 175.317 174.700 0.076 0.000 1.082 192 T CA 0.068 62.199 62.100 0.051 0.000 1.084 192 T CB 0.614 69.519 68.868 0.061 0.000 0.992 192 T HN 0.652 nan 8.240 nan 0.000 0.547 193 F N 2.104 122.045 119.950 -0.016 0.000 2.046 193 F HA 0.028 4.597 4.527 0.070 0.000 0.297 193 F C 2.693 178.476 175.800 -0.029 0.000 1.123 193 F CA 2.067 60.062 58.000 -0.008 0.000 1.199 193 F CB -1.184 37.841 39.000 0.042 0.000 0.972 193 F HN 0.809 nan 8.300 nan 0.000 0.474 194 A N 0.534 123.452 122.820 0.164 0.000 1.909 194 A HA -0.316 4.051 4.320 0.078 0.000 0.221 194 A C 2.157 179.719 177.584 -0.036 0.000 1.223 194 A CA 2.322 54.401 52.037 0.071 0.000 0.658 194 A CB -1.104 17.963 19.000 0.113 0.000 0.831 194 A HN 0.538 nan 8.150 nan 0.000 0.462 195 E N -0.316 119.875 120.200 -0.015 0.000 2.021 195 E HA -0.228 4.169 4.350 0.078 0.000 0.200 195 E C 2.421 178.972 176.600 -0.081 0.000 1.015 195 E CA 1.412 57.798 56.400 -0.024 0.000 0.824 195 E CB -1.196 28.504 29.700 -0.000 0.000 0.762 195 E HN 0.626 nan 8.360 nan 0.000 0.454 196 A N 1.678 124.409 122.820 -0.149 0.000 1.929 196 A HA -0.328 4.039 4.320 0.078 0.000 0.221 196 A C 2.191 179.609 177.584 -0.276 0.000 1.211 196 A CA 2.583 54.485 52.037 -0.225 0.000 0.657 196 A CB -0.578 18.223 19.000 -0.331 0.000 0.827 196 A HN 0.223 nan 8.150 nan 0.000 0.462 197 K N -1.299 118.859 120.400 -0.404 0.000 2.005 197 K HA -0.106 4.261 4.320 0.078 0.000 0.206 197 K C 2.090 178.530 176.600 -0.267 0.000 1.044 197 K CA 1.010 56.996 56.287 -0.501 0.000 0.942 197 K CB -0.192 31.950 32.500 -0.598 0.000 0.727 197 K HN 0.409 nan 8.250 nan 0.000 0.439 198 E N 0.617 120.791 120.200 -0.043 0.000 2.065 198 E HA -0.254 4.143 4.350 0.078 0.000 0.201 198 E C 1.924 178.594 176.600 0.118 0.000 1.016 198 E CA 1.541 58.027 56.400 0.143 0.000 0.818 198 E CB -0.369 29.391 29.700 0.101 0.000 0.749 198 E HN 0.413 nan 8.360 nan 0.000 0.453 199 A N 1.112 123.963 122.820 0.051 0.000 1.883 199 A HA -0.195 4.172 4.320 0.078 0.000 0.217 199 A C 2.337 179.990 177.584 0.115 0.000 1.186 199 A CA 1.525 53.620 52.037 0.096 0.000 0.624 199 A CB -0.792 18.256 19.000 0.080 0.000 0.822 199 A HN 0.224 nan 8.150 nan 0.000 0.444 200 L N -1.452 119.772 121.223 0.000 0.000 1.990 200 L HA -0.230 4.157 4.340 0.078 0.000 0.213 200 L C 2.436 179.420 176.870 0.189 0.000 1.072 200 L CA 2.101 56.950 54.840 0.015 0.000 0.755 200 L CB -0.763 41.206 42.059 -0.150 0.000 0.889 200 L HN 0.501 nan 8.230 nan 0.000 0.432 201 Y N 0.321 120.669 120.300 0.079 0.000 2.096 201 Y HA -0.328 4.257 4.550 0.058 0.000 0.278 201 Y C 2.471 178.421 175.900 0.084 0.000 1.192 201 Y CA 1.564 59.706 58.100 0.071 0.000 1.143 201 Y CB -1.242 37.245 38.460 0.045 0.000 0.963 201 Y HN 0.375 nan 8.280 nan 0.000 0.505 202 D N -1.844 118.702 120.400 0.245 0.000 2.348 202 D HA -0.161 4.526 4.640 0.078 0.000 0.216 202 D C 1.827 178.242 176.300 0.192 0.000 0.970 202 D CA 0.753 54.853 54.000 0.166 0.000 0.889 202 D CB -0.464 40.422 40.800 0.144 0.000 0.912 202 D HN 0.491 nan 8.370 nan 0.000 0.524 203 Y N 1.325 121.701 120.300 0.127 0.000 2.177 203 Y HA -0.011 4.581 4.550 0.070 0.000 0.291 203 Y C 2.213 178.166 175.900 0.088 0.000 1.117 203 Y CA 0.780 58.949 58.100 0.116 0.000 1.114 203 Y CB -0.413 38.140 38.460 0.155 0.000 1.017 203 Y HN -0.223 nan 8.280 nan 0.000 0.505 204 L N 0.419 121.791 121.223 0.247 0.000 2.064 204 L HA -0.314 4.073 4.340 0.078 0.000 0.216 204 L C 2.454 179.320 176.870 -0.006 0.000 1.077 204 L CA 1.898 56.802 54.840 0.107 0.000 0.766 204 L CB -0.682 41.509 42.059 0.221 0.000 0.890 204 L HN 0.427 nan 8.230 nan 0.000 0.435 205 I N -0.721 119.862 120.570 0.021 0.000 2.546 205 I HA -0.145 4.072 4.170 0.078 0.000 0.255 205 I C -0.407 175.684 176.117 -0.043 0.000 1.163 205 I CA 0.729 62.021 61.300 -0.013 0.000 1.457 205 I CB -0.825 37.172 38.000 -0.005 0.000 1.092 205 I HN 0.223 nan 8.210 nan 0.000 0.434 206 P HA -0.089 nan 4.420 nan 0.000 0.216 206 P C 1.658 178.899 177.300 -0.098 0.000 1.153 206 P CA 1.263 64.316 63.100 -0.079 0.000 0.844 206 P CB 0.059 31.703 31.700 -0.093 0.000 0.787 207 I N -1.212 119.273 120.570 -0.142 0.000 2.439 207 I HA -0.127 4.090 4.170 0.078 0.000 0.251 207 I C 2.275 178.347 176.117 -0.075 0.000 1.139 207 I CA 1.033 62.255 61.300 -0.129 0.000 1.438 207 I CB -0.910 36.961 38.000 -0.215 0.000 1.085 207 I HN -0.149 nan 8.210 nan 0.000 0.427 208 I N 0.041 120.575 120.570 -0.060 0.000 2.361 208 I HA -0.253 3.964 4.170 0.078 0.000 0.251 208 I C 2.307 178.401 176.117 -0.038 0.000 1.133 208 I CA 1.338 62.615 61.300 -0.038 0.000 1.413 208 I CB -0.213 37.771 38.000 -0.027 0.000 1.073 208 I HN 0.285 nan 8.210 nan 0.000 0.424 209 E N -0.035 120.140 120.200 -0.043 0.000 2.170 209 E HA -0.168 4.229 4.350 0.078 0.000 0.191 209 E C 2.158 178.736 176.600 -0.036 0.000 0.981 209 E CA 0.559 56.937 56.400 -0.036 0.000 0.830 209 E CB 0.102 29.780 29.700 -0.037 0.000 0.775 209 E HN 0.534 nan 8.360 nan 0.000 0.470 210 Q N 0.243 120.018 119.800 -0.042 0.000 2.046 210 Q HA -0.125 4.262 4.340 0.078 0.000 0.200 210 Q C 2.120 178.099 176.000 -0.035 0.000 0.975 210 Q CA 1.044 56.823 55.803 -0.040 0.000 0.836 210 Q CB 0.045 28.754 28.738 -0.048 0.000 0.896 210 Q HN -0.067 nan 8.270 nan 0.000 0.428 211 R N 0.433 120.911 120.500 -0.037 0.000 2.148 211 R HA 0.020 4.407 4.340 0.078 0.000 0.223 211 R C 1.972 178.255 176.300 -0.028 0.000 1.088 211 R CA 1.034 57.114 56.100 -0.034 0.000 0.985 211 R CB -0.017 30.262 30.300 -0.035 0.000 0.880 211 R HN 0.173 nan 8.270 nan 0.000 0.451 212 R N 0.108 120.592 120.500 -0.027 0.000 2.148 212 R HA -0.105 4.282 4.340 0.078 0.000 0.227 212 R C 1.933 178.220 176.300 -0.022 0.000 1.103 212 R CA 1.334 57.420 56.100 -0.024 0.000 0.983 212 R CB -0.110 30.177 30.300 -0.023 0.000 0.874 212 R HN 0.428 nan 8.270 nan 0.000 0.451 213 Q N 0.734 120.520 119.800 -0.023 0.000 2.033 213 Q HA -0.035 4.352 4.340 0.078 0.000 0.196 213 Q C 0.963 176.950 176.000 -0.021 0.000 0.970 213 Q CA 0.856 56.646 55.803 -0.022 0.000 0.828 213 Q CB 0.079 28.803 28.738 -0.022 0.000 0.895 213 Q HN 0.035 nan 8.270 nan 0.000 0.440 214 K N 1.749 122.135 120.400 -0.023 0.000 2.533 214 K HA 0.301 4.668 4.320 0.078 0.000 0.207 214 K C -2.704 173.881 176.600 -0.025 0.000 1.052 214 K CA -2.034 54.240 56.287 -0.023 0.000 1.030 214 K CB 0.999 33.486 32.500 -0.023 0.000 1.522 214 K HN -0.117 nan 8.250 nan 0.000 0.543 215 P HA 0.122 nan 4.420 nan 0.000 0.271 215 P C -0.325 176.960 177.300 -0.025 0.000 1.216 215 P CA -0.151 62.934 63.100 -0.025 0.000 0.771 215 P CB 1.557 33.243 31.700 -0.023 0.000 0.864 216 G N 0.585 109.369 108.800 -0.028 0.000 3.251 216 G HA2 0.476 4.483 3.960 0.078 0.000 0.248 216 G HA3 0.476 4.483 3.960 0.078 0.000 0.248 216 G C 0.301 175.184 174.900 -0.030 0.000 1.320 216 G CA -0.294 44.789 45.100 -0.029 0.000 0.982 216 G HN 0.383 nan 8.290 nan 0.000 0.575 217 T N -2.163 112.372 114.554 -0.032 0.000 3.054 217 T HA 0.221 4.619 4.350 0.078 0.000 0.255 217 T C 0.315 174.990 174.700 -0.042 0.000 1.035 217 T CA 0.519 62.599 62.100 -0.033 0.000 0.941 217 T CB -0.419 68.431 68.868 -0.030 0.000 1.026 217 T HN 0.594 nan 8.240 nan 0.000 0.533 218 D N 0.761 121.130 120.400 -0.050 0.000 2.387 218 D HA 0.624 5.312 4.640 0.078 0.000 0.251 218 D C 1.733 177.991 176.300 -0.070 0.000 1.141 218 D CA -0.329 53.629 54.000 -0.070 0.000 0.987 218 D CB 0.929 41.678 40.800 -0.086 0.000 1.116 218 D HN -0.003 nan 8.370 nan 0.000 0.491 219 A N 0.667 123.431 122.820 -0.094 0.000 1.940 219 A HA -0.248 4.119 4.320 0.078 0.000 0.221 219 A C 1.999 179.554 177.584 -0.049 0.000 1.190 219 A CA 1.727 53.721 52.037 -0.071 0.000 0.647 219 A CB -0.992 17.949 19.000 -0.097 0.000 0.821 219 A HN 0.610 nan 8.150 nan 0.000 0.457 220 I N -0.105 120.429 120.570 -0.060 0.000 2.286 220 I HA -0.127 4.090 4.170 0.078 0.000 0.245 220 I C 2.614 178.715 176.117 -0.027 0.000 1.104 220 I CA 1.661 62.942 61.300 -0.032 0.000 1.397 220 I CB -0.640 37.343 38.000 -0.028 0.000 1.072 220 I HN 0.179 nan 8.210 nan 0.000 0.417 221 S N 0.437 116.116 115.700 -0.035 0.000 2.382 221 S HA -0.066 4.451 4.470 0.078 0.000 0.228 221 S C 2.057 176.643 174.600 -0.025 0.000 1.027 221 S CA 1.279 59.461 58.200 -0.030 0.000 0.991 221 S CB -0.396 62.785 63.200 -0.032 0.000 0.823 221 S HN 0.388 nan 8.310 nan 0.000 0.469 222 I N 0.505 121.060 120.570 -0.025 0.000 2.500 222 I HA -0.051 4.166 4.170 0.078 0.000 0.252 222 I C 2.108 178.215 176.117 -0.016 0.000 1.142 222 I CA 0.525 61.812 61.300 -0.022 0.000 1.451 222 I CB -0.260 37.727 38.000 -0.022 0.000 1.093 222 I HN 0.130 nan 8.210 nan 0.000 0.430 223 V N 0.960 120.869 119.914 -0.010 0.000 2.302 223 V HA -0.208 3.959 4.120 0.078 0.000 0.243 223 V C 2.773 178.869 176.094 0.003 0.000 1.036 223 V CA 1.849 64.152 62.300 0.004 0.000 1.020 223 V CB -0.660 31.172 31.823 0.015 0.000 0.657 223 V HN 0.454 nan 8.190 nan 0.000 0.453 224 A N 0.074 122.892 122.820 -0.004 0.000 1.915 224 A HA -0.334 4.033 4.320 0.078 0.000 0.220 224 A C 1.811 179.387 177.584 -0.013 0.000 1.198 224 A CA 2.844 54.876 52.037 -0.009 0.000 0.647 224 A CB -0.768 18.223 19.000 -0.016 0.000 0.825 224 A HN 0.675 nan 8.150 nan 0.000 0.456 225 N N -1.147 117.543 118.700 -0.018 0.000 2.238 225 N HA 0.344 5.131 4.740 0.078 0.000 0.222 225 N C 0.555 176.048 175.510 -0.028 0.000 1.133 225 N CA 0.343 53.379 53.050 -0.023 0.000 0.854 225 N CB 0.531 39.004 38.487 -0.024 0.000 1.041 225 N HN 0.501 nan 8.380 nan 0.000 0.510 226 G N -0.504 108.277 108.800 -0.031 0.000 2.537 226 G HA2 0.442 4.449 3.960 0.078 0.000 0.297 226 G HA3 0.442 4.449 3.960 0.078 0.000 0.297 226 G C -0.568 174.293 174.900 -0.065 0.000 1.310 226 G CA -0.273 44.800 45.100 -0.045 0.000 1.027 226 G HN 0.089 nan 8.290 nan 0.000 0.505 227 Q N -1.668 118.080 119.800 -0.087 0.000 2.423 227 Q HA 0.568 4.955 4.340 0.078 0.000 0.278 227 Q C -1.027 174.870 176.000 -0.171 0.000 1.097 227 Q CA -0.934 54.803 55.803 -0.110 0.000 0.809 227 Q CB 2.954 31.640 28.738 -0.087 0.000 1.391 227 Q HN 0.623 nan 8.270 nan 0.000 0.428 228 V N -1.096 118.686 119.914 -0.219 0.000 2.971 228 V HA 0.550 4.717 4.120 0.078 0.000 0.309 228 V C 0.038 175.983 176.094 -0.249 0.000 1.130 228 V CA -0.143 61.963 62.300 -0.324 0.000 0.964 228 V CB 1.744 33.103 31.823 -0.773 0.000 1.029 228 V HN 1.122 nan 8.190 nan 0.000 0.427 229 N N 1.652 120.220 118.700 -0.220 0.000 2.946 229 N HA -0.185 4.603 4.740 0.078 0.000 0.207 229 N C 1.105 176.562 175.510 -0.089 0.000 0.906 229 N CA 1.722 54.689 53.050 -0.139 0.000 1.035 229 N CB -1.101 37.315 38.487 -0.118 0.000 0.998 229 N HN 2.494 nan 8.380 nan 0.000 0.595 230 G N -0.141 108.604 108.800 -0.092 0.000 2.173 230 G HA2 -0.095 3.912 3.960 0.078 0.000 0.142 230 G HA3 -0.095 3.912 3.960 0.078 0.000 0.142 230 G C -0.489 174.378 174.900 -0.055 0.000 1.019 230 G CA 0.311 45.373 45.100 -0.064 0.000 0.699 230 G HN 0.688 nan 8.290 nan 0.000 0.495 231 R N -0.863 119.599 120.500 -0.065 0.000 2.774 231 R HA 0.756 5.143 4.340 0.078 0.000 0.272 231 R C -3.444 172.821 176.300 -0.059 0.000 1.000 231 R CA -3.045 53.025 56.100 -0.050 0.000 0.906 231 R CB -0.493 29.786 30.300 -0.035 0.000 1.227 231 R HN -0.043 nan 8.270 nan 0.000 0.468 232 P HA -0.073 nan 4.420 nan 0.000 0.263 232 P C 0.028 177.307 177.300 -0.035 0.000 1.168 232 P CA 0.296 63.373 63.100 -0.038 0.000 0.759 232 P CB 0.286 31.971 31.700 -0.025 0.000 0.782 233 I N 2.954 123.502 120.570 -0.036 0.000 2.696 233 I HA 0.054 4.272 4.170 0.078 0.000 0.284 233 I C 0.957 177.083 176.117 0.015 0.000 1.129 233 I CA 0.543 61.840 61.300 -0.005 0.000 1.410 233 I CB 1.047 39.045 38.000 -0.004 0.000 1.399 233 I HN 0.406 nan 8.210 nan 0.000 0.579 234 T N 2.048 116.626 114.554 0.040 0.000 2.923 234 T HA 0.185 4.582 4.350 0.078 0.000 0.281 234 T C 1.078 175.782 174.700 0.008 0.000 0.995 234 T CA -0.356 61.754 62.100 0.017 0.000 0.985 234 T CB 1.504 70.384 68.868 0.019 0.000 1.114 234 T HN 0.578 nan 8.240 nan 0.000 0.548 235 S N -0.163 115.530 115.700 -0.011 0.000 2.356 235 S HA -0.184 4.333 4.470 0.078 0.000 0.223 235 S C 1.712 176.285 174.600 -0.045 0.000 1.032 235 S CA 2.089 60.274 58.200 -0.026 0.000 1.005 235 S CB -1.048 62.131 63.200 -0.035 0.000 0.867 235 S HN 0.934 nan 8.310 nan 0.000 0.449 236 D N 0.500 120.866 120.400 -0.057 0.000 2.149 236 D HA -0.195 4.492 4.640 0.078 0.000 0.194 236 D C 1.744 177.999 176.300 -0.076 0.000 1.001 236 D CA 1.952 55.894 54.000 -0.096 0.000 0.849 236 D CB -0.306 40.448 40.800 -0.076 0.000 0.939 236 D HN 0.658 nan 8.370 nan 0.000 0.449 237 E N -0.184 120.015 120.200 -0.002 0.000 2.208 237 E HA 0.012 4.409 4.350 0.078 0.000 0.193 237 E C 2.118 178.746 176.600 0.046 0.000 0.988 237 E CA 0.828 57.249 56.400 0.036 0.000 0.828 237 E CB -0.136 29.669 29.700 0.176 0.000 0.763 237 E HN 0.412 nan 8.360 nan 0.000 0.478 238 A N 1.626 124.469 122.820 0.038 0.000 1.969 238 A HA -0.178 4.189 4.320 0.078 0.000 0.218 238 A C 2.062 179.648 177.584 0.004 0.000 1.169 238 A CA 1.225 53.281 52.037 0.031 0.000 0.635 238 A CB -0.261 18.750 19.000 0.017 0.000 0.810 238 A HN 0.051 nan 8.150 nan 0.000 0.445 239 K N -0.301 120.078 120.400 -0.035 0.000 2.002 239 K HA -0.131 4.236 4.320 0.078 0.000 0.209 239 K C 2.261 178.908 176.600 0.077 0.000 1.048 239 K CA 1.506 57.769 56.287 -0.041 0.000 0.930 239 K CB -0.169 32.181 32.500 -0.250 0.000 0.714 239 K HN 0.412 nan 8.250 nan 0.000 0.438 240 R N 0.064 120.570 120.500 0.011 0.000 2.148 240 R HA -0.039 4.348 4.340 0.078 0.000 0.223 240 R C 2.316 178.571 176.300 -0.075 0.000 1.088 240 R CA 1.223 57.377 56.100 0.090 0.000 0.985 240 R CB -0.180 30.163 30.300 0.071 0.000 0.880 240 R HN 0.287 nan 8.270 nan 0.000 0.451 241 M N -0.198 119.385 119.600 -0.029 0.000 2.267 241 M HA -0.196 4.331 4.480 0.078 0.000 0.263 241 M C 1.444 177.690 176.300 -0.090 0.000 1.063 241 M CA 1.459 56.748 55.300 -0.018 0.000 1.090 241 M CB 0.063 32.708 32.600 0.076 0.000 1.392 241 M HN 0.223 nan 8.290 nan 0.000 0.422 242 C N -0.357 118.880 119.300 -0.104 0.000 2.563 242 C HA 0.207 4.714 4.460 0.078 0.000 0.268 242 C C 2.456 177.280 174.990 -0.277 0.000 1.365 242 C CA 0.571 59.538 59.018 -0.087 0.000 1.754 242 C CB -1.286 26.461 27.740 0.012 0.000 1.932 242 C HN 0.785 nan 8.230 nan 0.000 0.536 243 G N -0.074 108.277 108.800 -0.749 0.000 2.719 243 G HA2 0.278 4.285 3.960 0.078 0.000 0.211 243 G HA3 0.278 4.285 3.960 0.078 0.000 0.211 243 G C 1.657 175.725 174.900 -1.387 0.000 1.140 243 G CA 0.885 45.286 45.100 -1.166 0.000 0.790 243 G HN 0.493 nan 8.290 nan 0.000 0.529 244 A N 1.616 123.825 122.820 -1.017 0.000 1.836 244 A HA -0.025 4.342 4.320 0.078 0.000 0.215 244 A C 2.324 179.882 177.584 -0.043 0.000 1.214 244 A CA 1.400 53.425 52.037 -0.020 0.000 0.636 244 A CB -0.906 18.158 19.000 0.107 0.000 0.847 244 A HN 0.258 nan 8.150 nan 0.000 0.451 245 L N -0.649 120.558 121.223 -0.026 0.000 2.026 245 L HA -0.305 4.082 4.340 0.078 0.000 0.231 245 L C 2.492 179.298 176.870 -0.105 0.000 1.095 245 L CA 1.852 56.731 54.840 0.065 0.000 0.810 245 L CB -1.036 41.176 42.059 0.255 0.000 0.909 245 L HN 0.417 nan 8.230 nan 0.000 0.444 246 L N -0.504 120.689 121.223 -0.050 0.000 2.386 246 L HA -0.261 4.126 4.340 0.078 0.000 0.220 246 L C 2.241 178.943 176.870 -0.281 0.000 1.115 246 L CA 1.498 56.232 54.840 -0.178 0.000 0.780 246 L CB -0.960 41.082 42.059 -0.029 0.000 0.902 246 L HN 0.284 nan 8.230 nan 0.000 0.442 247 V N -1.580 118.244 119.914 -0.151 0.000 2.672 247 V HA 0.078 4.245 4.120 0.078 0.000 0.242 247 V C 2.407 178.463 176.094 -0.063 0.000 1.059 247 V CA 1.277 63.562 62.300 -0.025 0.000 1.081 247 V CB -0.080 31.851 31.823 0.179 0.000 0.752 247 V HN 0.447 nan 8.190 nan 0.000 0.472 248 G N 0.183 108.928 108.800 -0.091 0.000 2.453 248 G HA2 0.025 4.032 3.960 0.078 0.000 0.215 248 G HA3 0.025 4.032 3.960 0.078 0.000 0.215 248 G C 1.556 176.346 174.900 -0.184 0.000 1.147 248 G CA 0.844 45.910 45.100 -0.057 0.000 0.802 248 G HN 0.537 nan 8.290 nan 0.000 0.535 249 G N 0.879 109.394 108.800 -0.475 0.000 2.403 249 G HA2 -0.013 3.994 3.960 0.078 0.000 0.216 249 G HA3 -0.013 3.994 3.960 0.078 0.000 0.216 249 G C 1.469 176.047 174.900 -0.537 0.000 1.154 249 G CA 0.457 45.099 45.100 -0.765 0.000 0.784 249 G HN 0.302 nan 8.290 nan 0.000 0.538 250 L N -0.041 120.906 121.223 -0.460 0.000 2.554 250 L HA 0.311 4.698 4.340 0.078 0.000 0.226 250 L C 0.822 177.627 176.870 -0.108 0.000 1.137 250 L CA 0.950 55.661 54.840 -0.215 0.000 0.863 250 L CB 0.237 42.194 42.059 -0.170 0.000 0.985 250 L HN 0.177 nan 8.230 nan 0.000 0.451 251 D N -2.880 117.468 120.400 -0.088 0.000 3.048 251 D HA -0.004 4.683 4.640 0.078 0.000 0.290 251 D C 1.085 177.391 176.300 0.010 0.000 1.667 251 D CA 0.963 54.946 54.000 -0.029 0.000 0.835 251 D CB 0.258 41.047 40.800 -0.017 0.000 1.438 251 D HN 0.189 nan 8.370 nan 0.000 0.463 252 T N -4.196 110.372 114.554 0.022 0.000 3.330 252 T HA 0.090 4.487 4.350 0.078 0.000 0.240 252 T C 1.918 176.680 174.700 0.103 0.000 0.988 252 T CA 0.852 62.983 62.100 0.052 0.000 1.253 252 T CB -0.557 68.332 68.868 0.035 0.000 1.163 252 T HN -0.150 nan 8.240 nan 0.000 0.382 253 V N 2.324 122.299 119.914 0.102 0.000 2.311 253 V HA -0.221 3.946 4.120 0.078 0.000 0.259 253 V C 2.795 178.993 176.094 0.174 0.000 1.086 253 V CA 2.238 64.638 62.300 0.167 0.000 1.078 253 V CB -1.136 30.776 31.823 0.149 0.000 0.668 253 V HN 0.448 nan 8.190 nan 0.000 0.452 254 V N 0.339 120.303 119.914 0.084 0.000 2.407 254 V HA -0.150 4.017 4.120 0.078 0.000 0.245 254 V C 2.261 178.369 176.094 0.022 0.000 1.041 254 V CA 1.920 64.242 62.300 0.036 0.000 1.040 254 V CB -0.722 31.088 31.823 -0.023 0.000 0.671 254 V HN 0.628 nan 8.190 nan 0.000 0.455 255 N N 0.093 118.812 118.700 0.031 0.000 2.084 255 N HA -0.204 4.583 4.740 0.078 0.000 0.190 255 N C 1.870 177.414 175.510 0.057 0.000 1.030 255 N CA 1.655 54.693 53.050 -0.020 0.000 0.849 255 N CB -0.489 38.000 38.487 0.003 0.000 1.012 255 N HN 0.458 nan 8.380 nan 0.000 0.423 256 F N 2.672 122.708 119.950 0.143 0.000 2.126 256 F HA -0.048 4.528 4.527 0.081 0.000 0.299 256 F C 2.217 178.139 175.800 0.204 0.000 1.096 256 F CA 0.759 58.924 58.000 0.274 0.000 1.255 256 F CB -0.571 38.514 39.000 0.142 0.000 0.997 256 F HN -0.087 nan 8.300 nan 0.000 0.479 257 L N -0.567 120.729 121.223 0.122 0.000 2.034 257 L HA -0.370 4.017 4.340 0.078 0.000 0.217 257 L C 2.476 179.362 176.870 0.026 0.000 1.077 257 L CA 1.892 56.785 54.840 0.087 0.000 0.769 257 L CB -1.218 40.997 42.059 0.260 0.000 0.890 257 L HN 0.124 nan 8.230 nan 0.000 0.435 258 S N -0.752 114.913 115.700 -0.059 0.000 2.357 258 S HA -0.081 4.436 4.470 0.078 0.000 0.221 258 S C 1.701 176.058 174.600 -0.405 0.000 1.031 258 S CA 0.806 58.920 58.200 -0.144 0.000 0.982 258 S CB -0.384 62.697 63.200 -0.199 0.000 0.853 258 S HN 0.164 nan 8.310 nan 0.000 0.458 259 F N 2.576 122.329 119.950 -0.329 0.000 2.050 259 F HA -0.260 4.313 4.527 0.076 0.000 0.294 259 F C 2.773 178.112 175.800 -0.768 0.000 1.113 259 F CA 1.561 59.206 58.000 -0.592 0.000 1.225 259 F CB -1.270 37.402 39.000 -0.547 0.000 0.953 259 F HN 0.144 nan 8.300 nan 0.000 0.501 260 S N -1.475 113.916 115.700 -0.515 0.000 2.458 260 S HA -0.045 4.472 4.470 0.078 0.000 0.223 260 S C 1.871 176.308 174.600 -0.272 0.000 1.019 260 S CA 0.473 58.428 58.200 -0.409 0.000 0.937 260 S CB -0.139 62.856 63.200 -0.341 0.000 0.788 260 S HN 0.141 nan 8.310 nan 0.000 0.511 261 M N 2.381 121.700 119.600 -0.470 0.000 2.159 261 M HA -0.012 4.515 4.480 0.078 0.000 0.263 261 M C 1.818 177.868 176.300 -0.415 0.000 1.063 261 M CA 1.063 55.949 55.300 -0.689 0.000 1.110 261 M CB -1.164 30.416 32.600 -1.701 0.000 1.374 261 M HN 0.336 nan 8.290 nan 0.000 0.411 262 E N -1.021 118.971 120.200 -0.346 0.000 2.110 262 E HA -0.325 4.072 4.350 0.078 0.000 0.225 262 E C 1.900 178.435 176.600 -0.108 0.000 1.063 262 E CA 2.336 58.627 56.400 -0.181 0.000 0.906 262 E CB -0.448 29.184 29.700 -0.113 0.000 0.795 262 E HN 0.418 nan 8.360 nan 0.000 0.479 263 F N 0.915 120.710 119.950 -0.257 0.000 2.065 263 F HA -0.233 4.341 4.527 0.079 0.000 0.298 263 F C 2.202 177.954 175.800 -0.081 0.000 1.112 263 F CA 1.713 59.615 58.000 -0.163 0.000 1.212 263 F CB -0.489 38.410 39.000 -0.169 0.000 0.975 263 F HN 0.051 nan 8.300 nan 0.000 0.476 264 L N -0.496 120.612 121.223 -0.192 0.000 2.083 264 L HA -0.209 4.178 4.340 0.078 0.000 0.209 264 L C 2.716 179.407 176.870 -0.299 0.000 1.083 264 L CA 1.047 55.773 54.840 -0.191 0.000 0.752 264 L CB -1.241 40.856 42.059 0.064 0.000 0.899 264 L HN 0.229 nan 8.230 nan 0.000 0.433 265 A N 0.530 123.292 122.820 -0.096 0.000 1.986 265 A HA -0.225 4.142 4.320 0.078 0.000 0.220 265 A C 2.042 179.518 177.584 -0.179 0.000 1.171 265 A CA 1.758 53.739 52.037 -0.093 0.000 0.640 265 A CB -0.329 18.751 19.000 0.133 0.000 0.811 265 A HN 0.438 nan 8.150 nan 0.000 0.451 266 K N -0.789 119.467 120.400 -0.240 0.000 2.397 266 K HA 0.198 4.566 4.320 0.078 0.000 0.202 266 K C 0.203 176.655 176.600 -0.247 0.000 1.022 266 K CA 0.517 56.690 56.287 -0.190 0.000 1.141 266 K CB 0.382 32.803 32.500 -0.131 0.000 0.857 266 K HN 0.210 nan 8.250 nan 0.000 0.514 267 S N 0.998 116.488 115.700 -0.350 0.000 2.317 267 S HA 0.251 4.768 4.470 0.078 0.000 0.144 267 S C -2.245 172.249 174.600 -0.176 0.000 1.660 267 S CA -1.527 56.518 58.200 -0.258 0.000 1.273 267 S CB 0.405 63.462 63.200 -0.238 0.000 1.330 267 S HN -0.124 nan 8.310 nan 0.000 0.395 268 P HA -0.274 nan 4.420 nan 0.000 0.230 268 P C 0.743 177.969 177.300 -0.123 0.000 1.124 268 P CA 2.233 65.244 63.100 -0.149 0.000 0.985 268 P CB 0.038 31.674 31.700 -0.108 0.000 0.774 269 E N -3.648 116.479 120.200 -0.122 0.000 2.478 269 E HA -0.075 4.322 4.350 0.078 0.000 0.194 269 E C 1.541 178.009 176.600 -0.220 0.000 1.045 269 E CA 0.419 56.719 56.400 -0.167 0.000 0.868 269 E CB -0.462 29.108 29.700 -0.217 0.000 0.885 269 E HN 0.508 nan 8.360 nan 0.000 0.505 270 H N 0.927 119.967 119.070 -0.051 0.000 2.344 270 H HA 0.176 4.779 4.556 0.079 0.000 0.307 270 H C 1.887 177.316 175.328 0.169 0.000 1.057 270 H CA 0.734 56.814 56.048 0.053 0.000 1.373 270 H CB 0.173 29.914 29.762 -0.035 0.000 1.421 270 H HN -0.048 nan 8.280 nan 0.000 0.532 271 R N 0.588 121.166 120.500 0.130 0.000 2.140 271 R HA -0.208 4.179 4.340 0.078 0.000 0.250 271 R C 1.856 178.186 176.300 0.049 0.000 1.150 271 R CA 1.607 57.736 56.100 0.050 0.000 0.966 271 R CB -0.165 30.049 30.300 -0.142 0.000 0.869 271 R HN 0.420 nan 8.270 nan 0.000 0.445 272 Q N 0.199 120.003 119.800 0.007 0.000 2.212 272 Q HA -0.102 4.285 4.340 0.078 0.000 0.199 272 Q C 1.896 177.914 176.000 0.030 0.000 0.950 272 Q CA 0.906 56.709 55.803 0.001 0.000 0.863 272 Q CB 0.093 28.811 28.738 -0.033 0.000 0.944 272 Q HN 0.486 nan 8.270 nan 0.000 0.465 273 E N 0.478 120.706 120.200 0.047 0.000 2.204 273 E HA -0.138 4.259 4.350 0.078 0.000 0.195 273 E C 1.753 178.439 176.600 0.143 0.000 0.990 273 E CA 0.536 56.992 56.400 0.094 0.000 0.821 273 E CB 0.075 29.848 29.700 0.122 0.000 0.750 273 E HN 0.266 nan 8.360 nan 0.000 0.477 274 L N 0.315 121.639 121.223 0.169 0.000 2.341 274 L HA 0.032 4.419 4.340 0.078 0.000 0.214 274 L C 2.206 179.130 176.870 0.090 0.000 1.115 274 L CA 0.407 55.332 54.840 0.143 0.000 0.820 274 L CB 0.033 42.195 42.059 0.172 0.000 0.944 274 L HN 0.254 nan 8.230 nan 0.000 0.452 275 I N -0.155 120.460 120.570 0.076 0.000 3.603 275 I HA -0.125 4.092 4.170 0.078 0.000 0.297 275 I C 1.303 177.446 176.117 0.043 0.000 1.269 275 I CA 0.638 61.971 61.300 0.055 0.000 1.361 275 I CB 0.326 38.353 38.000 0.045 0.000 1.063 275 I HN 0.321 nan 8.210 nan 0.000 0.448 276 E N -0.231 119.997 120.200 0.048 0.000 2.759 276 E HA 0.202 4.599 4.350 0.078 0.000 0.220 276 E C 0.825 177.450 176.600 0.042 0.000 0.974 276 E CA -0.252 56.171 56.400 0.038 0.000 1.148 276 E CB 0.365 30.082 29.700 0.030 0.000 1.059 276 E HN 0.240 nan 8.360 nan 0.000 0.493 277 R N 0.754 121.287 120.500 0.055 0.000 2.613 277 R HA 0.209 4.596 4.340 0.078 0.000 0.361 277 R C -1.715 174.611 176.300 0.043 0.000 1.072 277 R CA -1.512 54.620 56.100 0.053 0.000 1.089 277 R CB 0.095 30.434 30.300 0.066 0.000 1.343 277 R HN 0.028 nan 8.270 nan 0.000 0.571 278 P HA -0.345 nan 4.420 nan 0.000 0.233 278 P C 1.144 178.462 177.300 0.031 0.000 1.146 278 P CA 1.749 64.871 63.100 0.037 0.000 0.931 278 P CB 0.064 31.784 31.700 0.035 0.000 0.777 279 E N -0.559 119.659 120.200 0.030 0.000 2.427 279 E HA -0.131 4.266 4.350 0.078 0.000 0.196 279 E C 1.628 178.241 176.600 0.022 0.000 1.028 279 E CA 0.552 56.967 56.400 0.026 0.000 0.864 279 E CB -0.606 29.110 29.700 0.027 0.000 0.813 279 E HN 0.242 nan 8.360 nan 0.000 0.514 280 R N 0.788 121.303 120.500 0.025 0.000 2.371 280 R HA -0.071 4.316 4.340 0.078 0.000 0.226 280 R C 2.100 178.367 176.300 -0.054 0.000 1.132 280 R CA 0.744 56.849 56.100 0.008 0.000 1.027 280 R CB -0.358 29.965 30.300 0.040 0.000 0.848 280 R HN 0.311 nan 8.270 nan 0.000 0.479 281 I N 1.251 121.800 120.570 -0.034 0.000 2.076 281 I HA -0.186 4.031 4.170 0.078 0.000 0.237 281 I C -0.620 175.468 176.117 -0.049 0.000 1.059 281 I CA 1.211 62.480 61.300 -0.052 0.000 1.317 281 I CB -2.524 35.478 38.000 0.003 0.000 1.037 281 I HN -0.023 nan 8.210 nan 0.000 0.398 282 P HA -0.347 nan 4.420 nan 0.000 0.220 282 P C 1.683 178.975 177.300 -0.013 0.000 0.849 282 P CA 3.121 66.228 63.100 0.012 0.000 1.048 282 P CB -0.290 31.424 31.700 0.024 0.000 0.727 283 A N -0.782 122.023 122.820 -0.025 0.000 1.884 283 A HA -0.255 4.112 4.320 0.078 0.000 0.219 283 A C 2.360 179.869 177.584 -0.125 0.000 1.197 283 A CA 3.362 55.380 52.037 -0.031 0.000 0.637 283 A CB -1.774 17.231 19.000 0.008 0.000 0.827 283 A HN 0.320 nan 8.150 nan 0.000 0.450 284 A N -0.921 121.695 122.820 -0.339 0.000 1.881 284 A HA -0.344 4.023 4.320 0.078 0.000 0.219 284 A C 2.491 179.858 177.584 -0.362 0.000 1.215 284 A CA 2.274 53.836 52.037 -0.792 0.000 0.648 284 A CB -1.697 16.676 19.000 -1.044 0.000 0.832 284 A HN 1.077 nan 8.150 nan 0.000 0.455 285 C N -1.069 118.154 119.300 -0.127 0.000 2.349 285 C HA -0.229 4.278 4.460 0.078 0.000 0.274 285 C C 2.616 177.659 174.990 0.088 0.000 1.178 285 C CA 2.196 61.257 59.018 0.071 0.000 1.769 285 C CB -1.401 26.392 27.740 0.089 0.000 2.047 285 C HN 0.722 nan 8.230 nan 0.000 0.448 286 E N 0.367 120.598 120.200 0.051 0.000 2.086 286 E HA -0.253 4.144 4.350 0.078 0.000 0.200 286 E C 1.984 178.589 176.600 0.008 0.000 1.012 286 E CA 2.242 58.675 56.400 0.055 0.000 0.812 286 E CB -0.433 29.319 29.700 0.086 0.000 0.743 286 E HN 0.851 nan 8.360 nan 0.000 0.453 287 E N -0.392 119.822 120.200 0.024 0.000 2.107 287 E HA -0.096 4.301 4.350 0.078 0.000 0.191 287 E C 2.018 178.594 176.600 -0.040 0.000 0.982 287 E CA 0.916 57.330 56.400 0.023 0.000 0.809 287 E CB -0.281 29.505 29.700 0.144 0.000 0.756 287 E HN 0.292 nan 8.360 nan 0.000 0.459 288 L N 0.268 121.542 121.223 0.085 0.000 2.042 288 L HA -0.194 4.193 4.340 0.078 0.000 0.210 288 L C 2.500 179.617 176.870 0.412 0.000 1.076 288 L CA 1.043 56.016 54.840 0.223 0.000 0.749 288 L CB -0.537 41.768 42.059 0.409 0.000 0.893 288 L HN 0.229 nan 8.230 nan 0.000 0.432 289 L N -0.618 120.696 121.223 0.151 0.000 2.010 289 L HA -0.326 4.061 4.340 0.078 0.000 0.219 289 L C 2.882 179.415 176.870 -0.562 0.000 1.077 289 L CA 1.634 56.169 54.840 -0.509 0.000 0.773 289 L CB -0.631 41.039 42.059 -0.649 0.000 0.892 289 L HN 0.252 nan 8.230 nan 0.000 0.436 290 R N -0.127 120.090 120.500 -0.472 0.000 2.073 290 R HA -0.221 4.166 4.340 0.078 0.000 0.234 290 R C 2.526 178.577 176.300 -0.414 0.000 1.134 290 R CA 1.913 57.792 56.100 -0.369 0.000 0.952 290 R CB -0.099 30.068 30.300 -0.222 0.000 0.850 290 R HN 0.160 nan 8.270 nan 0.000 0.433 291 R N 0.180 120.347 120.500 -0.555 0.000 2.062 291 R HA -0.060 4.327 4.340 0.078 0.000 0.226 291 R C 1.193 176.817 176.300 -1.126 0.000 1.125 291 R CA 1.615 57.189 56.100 -0.877 0.000 0.966 291 R CB -0.536 29.046 30.300 -1.198 0.000 0.861 291 R HN 0.186 nan 8.270 nan 0.000 0.433 292 F N 1.067 120.956 119.950 -0.101 0.000 2.701 292 F HA 0.437 5.010 4.527 0.077 0.000 0.295 292 F C 0.701 176.386 175.800 -0.192 0.000 1.165 292 F CA -0.524 57.371 58.000 -0.175 0.000 1.399 292 F CB -0.828 38.047 39.000 -0.208 0.000 0.996 292 F HN -0.113 nan 8.300 nan 0.000 0.513 293 S N 1.799 117.332 115.700 -0.278 0.000 2.536 293 S HA 0.014 4.532 4.470 0.078 0.000 0.294 293 S C 0.868 175.249 174.600 -0.366 0.000 1.289 293 S CA 0.661 58.636 58.200 -0.374 0.000 1.035 293 S CB 0.277 63.258 63.200 -0.366 0.000 0.783 293 S HN 0.629 nan 8.310 nan 0.000 0.497 294 L N 1.724 122.736 121.223 -0.351 0.000 3.826 294 L HA 0.552 4.940 4.340 0.078 0.000 0.362 294 L C -0.704 175.983 176.870 -0.305 0.000 1.235 294 L CA -0.545 54.100 54.840 -0.325 0.000 1.207 294 L CB 0.082 42.054 42.059 -0.144 0.000 1.518 294 L HN 0.376 nan 8.230 nan 0.000 0.628 295 V N 1.828 121.565 119.914 -0.296 0.000 2.834 295 V HA 0.881 5.048 4.120 0.078 0.000 0.313 295 V C 0.261 176.186 176.094 -0.283 0.000 1.060 295 V CA 0.193 62.356 62.300 -0.228 0.000 0.989 295 V CB 1.706 33.440 31.823 -0.149 0.000 1.041 295 V HN 0.368 nan 8.190 nan 0.000 0.459 296 A N 3.061 125.734 122.820 -0.245 0.000 2.497 296 A HA 0.710 5.077 4.320 0.078 0.000 0.280 296 A C -0.952 176.542 177.584 -0.151 0.000 1.065 296 A CA -0.584 51.337 52.037 -0.193 0.000 0.781 296 A CB 0.959 19.824 19.000 -0.225 0.000 1.289 296 A HN 0.850 nan 8.150 nan 0.000 0.415 297 D N 1.502 121.865 120.400 -0.061 0.000 2.837 297 D HA 0.818 5.505 4.640 0.078 0.000 0.294 297 D C 0.383 176.687 176.300 0.008 0.000 1.158 297 D CA 0.197 54.138 54.000 -0.099 0.000 1.073 297 D CB 1.159 41.942 40.800 -0.028 0.000 1.419 297 D HN 0.755 nan 8.370 nan 0.000 0.584 298 G N -1.388 107.429 108.800 0.029 0.000 3.137 298 G HA2 0.644 4.651 3.960 0.078 0.000 0.196 298 G HA3 0.644 4.651 3.960 0.078 0.000 0.196 298 G C -0.977 173.974 174.900 0.085 0.000 1.135 298 G CA -0.525 44.602 45.100 0.044 0.000 0.803 298 G HN 0.442 nan 8.290 nan 0.000 0.619 299 R N -1.305 119.245 120.500 0.083 0.000 2.710 299 R HA 0.594 4.981 4.340 0.078 0.000 0.270 299 R C -1.612 174.794 176.300 0.176 0.000 1.021 299 R CA -0.670 55.519 56.100 0.149 0.000 0.889 299 R CB 1.178 31.597 30.300 0.198 0.000 1.243 299 R HN 0.638 nan 8.270 nan 0.000 0.464 300 I N 1.135 121.816 120.570 0.186 0.000 2.646 300 I HA 0.390 4.607 4.170 0.078 0.000 0.299 300 I C -0.807 175.409 176.117 0.165 0.000 1.036 300 I CA -1.102 60.304 61.300 0.176 0.000 1.074 300 I CB 1.430 39.508 38.000 0.131 0.000 1.258 300 I HN 0.249 nan 8.210 nan 0.000 0.430 301 L N 5.650 126.958 121.223 0.143 0.000 2.331 301 L HA 0.175 4.562 4.340 0.078 0.000 0.278 301 L C 1.649 178.542 176.870 0.038 0.000 1.106 301 L CA 0.328 55.189 54.840 0.035 0.000 0.824 301 L CB 1.209 43.291 42.059 0.038 0.000 1.142 301 L HN 0.866 nan 8.230 nan 0.000 0.443 302 T N -0.900 113.656 114.554 0.003 0.000 2.897 302 T HA -0.055 4.342 4.350 0.078 0.000 0.271 302 T C 0.745 175.453 174.700 0.014 0.000 1.084 302 T CA 0.929 63.037 62.100 0.014 0.000 1.123 302 T CB -0.098 68.770 68.868 -0.000 0.000 0.865 302 T HN 0.648 nan 8.240 nan 0.000 0.496 303 S N -0.183 115.527 115.700 0.016 0.000 2.567 303 S HA 0.365 4.882 4.470 0.078 0.000 0.270 303 S C -1.947 172.676 174.600 0.038 0.000 1.152 303 S CA -1.252 56.963 58.200 0.026 0.000 0.835 303 S CB 1.215 64.432 63.200 0.028 0.000 1.115 303 S HN 0.154 nan 8.310 nan 0.000 0.459 304 D N 1.683 122.107 120.400 0.040 0.000 2.586 304 D HA 0.216 4.904 4.640 0.078 0.000 0.234 304 D C -0.618 175.748 176.300 0.110 0.000 1.132 304 D CA 1.245 55.277 54.000 0.053 0.000 0.860 304 D CB -0.179 40.641 40.800 0.035 0.000 1.159 304 D HN 0.570 nan 8.370 nan 0.000 0.490 305 Y N 0.621 120.868 120.300 -0.088 0.000 2.480 305 Y HA 0.178 4.775 4.550 0.078 0.000 0.329 305 Y C -1.229 174.603 175.900 -0.113 0.000 1.127 305 Y CA -1.350 56.656 58.100 -0.157 0.000 1.037 305 Y CB 1.347 39.549 38.460 -0.429 0.000 1.320 305 Y HN 0.346 nan 8.280 nan 0.000 0.446 306 E N 6.388 126.442 120.200 -0.242 0.000 2.044 306 E HA 0.309 4.706 4.350 0.078 0.000 0.282 306 E C -1.839 174.443 176.600 -0.530 0.000 1.031 306 E CA -0.405 55.830 56.400 -0.275 0.000 0.824 306 E CB 0.349 30.000 29.700 -0.080 0.000 1.076 306 E HN 0.414 nan 8.360 nan 0.000 0.395 307 F N 4.929 124.499 119.950 -0.634 0.000 2.427 307 F HA 0.244 4.819 4.527 0.080 0.000 0.346 307 F C 0.163 175.890 175.800 -0.122 0.000 1.120 307 F CA -0.724 57.014 58.000 -0.436 0.000 1.033 307 F CB 0.390 39.204 39.000 -0.310 0.000 1.126 307 F HN 0.616 nan 8.300 nan 0.000 0.462 308 H N 3.819 122.633 119.070 -0.427 0.000 2.594 308 H HA -0.211 4.392 4.556 0.078 0.000 0.316 308 H C 1.381 176.582 175.328 -0.211 0.000 1.107 308 H CA 0.917 56.743 56.048 -0.370 0.000 1.133 308 H CB -1.225 28.219 29.762 -0.530 0.000 1.459 308 H HN 1.101 nan 8.280 nan 0.000 0.411 309 G N -1.175 107.564 108.800 -0.101 0.000 2.141 309 G HA2 -0.271 3.736 3.960 0.078 0.000 0.242 309 G HA3 -0.271 3.736 3.960 0.078 0.000 0.242 309 G C 0.104 174.979 174.900 -0.042 0.000 0.982 309 G CA 0.167 45.233 45.100 -0.058 0.000 0.662 309 G HN 0.463 nan 8.290 nan 0.000 0.527 310 V N 1.221 121.088 119.914 -0.078 0.000 2.483 310 V HA 0.429 4.596 4.120 0.078 0.000 0.297 310 V C 0.133 176.146 176.094 -0.135 0.000 1.027 310 V CA -0.979 61.258 62.300 -0.106 0.000 0.855 310 V CB 1.848 33.550 31.823 -0.202 0.000 0.995 310 V HN 0.272 nan 8.190 nan 0.000 0.424 311 Q N 5.009 124.781 119.800 -0.047 0.000 2.325 311 Q HA 0.297 4.684 4.340 0.078 0.000 0.256 311 Q C -0.646 175.397 176.000 0.072 0.000 1.142 311 Q CA 0.244 56.052 55.803 0.009 0.000 0.902 311 Q CB 0.469 29.258 28.738 0.086 0.000 1.350 311 Q HN 0.569 nan 8.270 nan 0.000 0.449 312 L N 2.657 123.847 121.223 -0.056 0.000 2.350 312 L HA 0.399 4.786 4.340 0.078 0.000 0.275 312 L C 0.516 177.462 176.870 0.128 0.000 1.099 312 L CA -0.381 54.480 54.840 0.035 0.000 0.808 312 L CB 0.799 42.761 42.059 -0.162 0.000 1.149 312 L HN 0.254 nan 8.230 nan 0.000 0.442 313 K N 1.196 121.737 120.400 0.236 0.000 2.258 313 K HA 0.331 4.699 4.320 0.078 0.000 0.236 313 K C -0.487 176.167 176.600 0.090 0.000 1.008 313 K CA -0.994 55.345 56.287 0.087 0.000 0.869 313 K CB 1.468 33.874 32.500 -0.156 0.000 1.171 313 K HN 0.321 nan 8.250 nan 0.000 0.447 314 K N 0.644 121.067 120.400 0.039 0.000 2.473 314 K HA -0.140 4.227 4.320 0.078 0.000 0.277 314 K C 0.626 177.273 176.600 0.077 0.000 1.052 314 K CA 1.549 57.864 56.287 0.046 0.000 1.114 314 K CB -0.266 32.247 32.500 0.023 0.000 0.869 314 K HN 0.797 nan 8.250 nan 0.000 0.481 315 G N 3.399 112.258 108.800 0.098 0.000 2.299 315 G HA2 -0.243 3.764 3.960 0.078 0.000 0.237 315 G HA3 -0.243 3.764 3.960 0.078 0.000 0.237 315 G C -0.161 174.849 174.900 0.183 0.000 1.027 315 G CA 0.148 45.320 45.100 0.119 0.000 0.619 315 G HN 0.723 nan 8.290 nan 0.000 0.513 316 D N 2.153 122.702 120.400 0.249 0.000 2.506 316 D HA 0.344 5.031 4.640 0.078 0.000 0.234 316 D C 1.039 177.570 176.300 0.385 0.000 1.143 316 D CA 0.660 54.903 54.000 0.405 0.000 0.871 316 D CB 0.418 41.574 40.800 0.594 0.000 1.190 316 D HN 0.622 nan 8.370 nan 0.000 0.459 317 Q N 0.940 120.960 119.800 0.366 0.000 2.214 317 Q HA 0.640 5.027 4.340 0.078 0.000 0.251 317 Q C -0.225 176.008 176.000 0.388 0.000 0.936 317 Q CA -0.645 55.325 55.803 0.278 0.000 0.894 317 Q CB 2.308 31.120 28.738 0.124 0.000 1.252 317 Q HN 0.449 nan 8.270 nan 0.000 0.448 318 I N 2.134 122.876 120.570 0.285 0.000 2.529 318 I HA 0.170 4.387 4.170 0.078 0.000 0.284 318 I C -1.563 174.607 176.117 0.088 0.000 1.088 318 I CA -1.063 60.407 61.300 0.283 0.000 1.062 318 I CB 1.252 39.377 38.000 0.208 0.000 1.218 318 I HN 0.499 nan 8.210 nan 0.000 0.442 319 L N 8.194 129.472 121.223 0.092 0.000 2.462 319 L HA 0.281 4.668 4.340 0.078 0.000 0.272 319 L C -0.846 176.025 176.870 0.002 0.000 1.166 319 L CA 0.785 55.644 54.840 0.031 0.000 0.880 319 L CB 0.406 42.555 42.059 0.150 0.000 1.142 319 L HN 0.540 nan 8.230 nan 0.000 0.473 320 L N 7.332 128.512 121.223 -0.071 0.000 2.502 320 L HA 0.330 4.717 4.340 0.078 0.000 0.249 320 L C -2.270 174.580 176.870 -0.033 0.000 1.446 320 L CA -1.570 53.143 54.840 -0.212 0.000 0.887 320 L CB 1.120 42.754 42.059 -0.708 0.000 1.126 320 L HN 0.485 nan 8.230 nan 0.000 0.509 321 P HA 0.024 nan 4.420 nan 0.000 0.261 321 P C 0.286 177.568 177.300 -0.031 0.000 1.203 321 P CA 0.194 63.296 63.100 0.002 0.000 0.767 321 P CB 0.858 32.599 31.700 0.068 0.000 0.785 322 Q N 2.866 122.652 119.800 -0.025 0.000 2.170 322 Q HA -0.170 4.217 4.340 0.078 0.000 0.203 322 Q C 1.895 177.833 176.000 -0.103 0.000 0.976 322 Q CA 1.526 57.330 55.803 0.002 0.000 0.858 322 Q CB -0.515 28.210 28.738 -0.022 0.000 0.907 322 Q HN 0.537 nan 8.270 nan 0.000 0.433 323 M N -0.166 119.303 119.600 -0.220 0.000 2.080 323 M HA -0.232 4.295 4.480 0.078 0.000 0.260 323 M C 1.551 177.715 176.300 -0.227 0.000 1.068 323 M CA 1.580 56.697 55.300 -0.305 0.000 1.109 323 M CB -0.126 32.148 32.600 -0.544 0.000 1.342 323 M HN 0.286 nan 8.290 nan 0.000 0.405 324 L N -0.177 120.948 121.223 -0.163 0.000 2.043 324 L HA -0.257 4.130 4.340 0.078 0.000 0.212 324 L C 2.489 179.302 176.870 -0.094 0.000 1.075 324 L CA 1.599 56.378 54.840 -0.102 0.000 0.752 324 L CB -0.973 41.052 42.059 -0.057 0.000 0.891 324 L HN 0.391 nan 8.230 nan 0.000 0.432 325 S N 0.171 115.823 115.700 -0.080 0.000 2.353 325 S HA -0.162 4.355 4.470 0.078 0.000 0.222 325 S C 1.958 176.518 174.600 -0.068 0.000 1.035 325 S CA 1.440 59.597 58.200 -0.071 0.000 1.025 325 S CB -0.754 62.413 63.200 -0.056 0.000 0.902 325 S HN 0.621 nan 8.310 nan 0.000 0.440 326 G N 0.662 109.427 108.800 -0.058 0.000 2.598 326 G HA2 0.014 4.021 3.960 0.078 0.000 0.215 326 G HA3 0.014 4.021 3.960 0.078 0.000 0.215 326 G C 1.061 175.900 174.900 -0.101 0.000 1.131 326 G CA 0.174 45.241 45.100 -0.056 0.000 0.785 326 G HN 0.422 nan 8.290 nan 0.000 0.539 327 L N 0.211 121.366 121.223 -0.113 0.000 2.592 327 L HA 0.151 4.538 4.340 0.078 0.000 0.227 327 L C 0.341 177.160 176.870 -0.085 0.000 1.127 327 L CA -0.038 54.734 54.840 -0.113 0.000 0.884 327 L CB 0.173 42.160 42.059 -0.120 0.000 1.065 327 L HN 0.086 nan 8.230 nan 0.000 0.457 328 D N 1.222 121.575 120.400 -0.079 0.000 2.339 328 D HA -0.029 4.658 4.640 0.078 0.000 0.241 328 D C 1.426 177.689 176.300 -0.061 0.000 1.183 328 D CA -0.156 53.800 54.000 -0.073 0.000 0.859 328 D CB 1.061 41.814 40.800 -0.077 0.000 1.067 328 D HN 0.183 nan 8.370 nan 0.000 0.484 329 E N 4.215 124.383 120.200 -0.053 0.000 2.301 329 E HA -0.300 4.098 4.350 0.078 0.000 0.202 329 E C 0.705 177.283 176.600 -0.037 0.000 1.017 329 E CA 1.121 57.496 56.400 -0.041 0.000 0.831 329 E CB -0.247 29.432 29.700 -0.035 0.000 0.742 329 E HN 0.574 nan 8.360 nan 0.000 0.491 330 R N 0.217 120.691 120.500 -0.043 0.000 2.275 330 R HA 0.084 4.471 4.340 0.078 0.000 0.199 330 R C 1.723 178.000 176.300 -0.039 0.000 0.989 330 R CA 0.718 56.795 56.100 -0.039 0.000 1.016 330 R CB 0.149 30.422 30.300 -0.045 0.000 0.918 330 R HN 0.096 nan 8.270 nan 0.000 0.473 331 E N 0.586 120.758 120.200 -0.045 0.000 2.307 331 E HA 0.117 4.514 4.350 0.078 0.000 0.195 331 E C -0.195 176.385 176.600 -0.034 0.000 0.975 331 E CA 0.494 56.869 56.400 -0.043 0.000 0.878 331 E CB 0.354 30.022 29.700 -0.053 0.000 0.845 331 E HN 0.293 nan 8.360 nan 0.000 0.488 332 N N 0.666 119.344 118.700 -0.036 0.000 2.549 332 N HA 0.294 5.081 4.740 0.078 0.000 0.290 332 N C -0.943 174.552 175.510 -0.026 0.000 1.122 332 N CA -0.215 52.816 53.050 -0.031 0.000 0.885 332 N CB 2.243 40.705 38.487 -0.041 0.000 1.455 332 N HN -0.076 nan 8.380 nan 0.000 0.521 333 A N 1.892 124.705 122.820 -0.012 0.000 2.592 333 A HA 0.290 4.657 4.320 0.078 0.000 0.250 333 A C 1.235 178.827 177.584 0.015 0.000 1.017 333 A CA 0.876 52.914 52.037 0.002 0.000 0.794 333 A CB -0.521 18.485 19.000 0.011 0.000 0.917 333 A HN 1.415 nan 8.150 nan 0.000 0.515 334 A N 3.573 126.405 122.820 0.019 0.000 2.578 334 A HA -0.050 4.317 4.320 0.078 0.000 0.298 334 A C -0.671 176.914 177.584 0.001 0.000 1.472 334 A CA 0.567 52.625 52.037 0.036 0.000 0.734 334 A CB -2.012 17.049 19.000 0.102 0.000 1.091 334 A HN 0.733 nan 8.150 nan 0.000 0.426 335 P HA -0.264 nan 4.420 nan 0.000 0.217 335 P C 1.623 178.868 177.300 -0.093 0.000 1.158 335 P CA 2.013 65.074 63.100 -0.065 0.000 0.887 335 P CB -0.036 31.627 31.700 -0.062 0.000 0.792 336 M N -2.824 116.746 119.600 -0.051 0.000 2.492 336 M HA -0.011 4.517 4.480 0.078 0.000 0.262 336 M C 0.837 177.102 176.300 -0.059 0.000 1.090 336 M CA 0.708 55.975 55.300 -0.055 0.000 1.110 336 M CB -1.912 30.694 32.600 0.010 0.000 1.407 336 M HN 0.043 nan 8.290 nan 0.000 0.470 337 H N 0.834 119.850 119.070 -0.090 0.000 2.705 337 H HA 0.368 4.972 4.556 0.079 0.000 0.291 337 H C -0.669 174.574 175.328 -0.142 0.000 1.085 337 H CA -0.678 55.325 56.048 -0.075 0.000 1.357 337 H CB 0.475 30.223 29.762 -0.023 0.000 1.419 337 H HN -0.162 nan 8.280 nan 0.000 0.462 338 V N 6.018 125.601 119.914 -0.551 0.000 2.613 338 V HA -0.132 4.035 4.120 0.078 0.000 0.289 338 V C 0.337 175.984 176.094 -0.745 0.000 0.985 338 V CA 1.221 63.118 62.300 -0.672 0.000 1.181 338 V CB -0.929 30.408 31.823 -0.810 0.000 0.883 338 V HN 0.843 nan 8.190 nan 0.000 0.465 339 D N 4.865 124.982 120.400 -0.471 0.000 2.593 339 D HA 0.360 5.048 4.640 0.078 0.000 0.251 339 D C 0.485 176.876 176.300 0.151 0.000 1.140 339 D CA -0.662 53.246 54.000 -0.153 0.000 0.855 339 D CB 1.042 41.782 40.800 -0.099 0.000 1.267 339 D HN 0.130 nan 8.370 nan 0.000 0.532 340 F N 1.601 121.606 119.950 0.092 0.000 2.250 340 F HA -0.080 4.494 4.527 0.079 0.000 0.301 340 F C 2.180 178.014 175.800 0.056 0.000 1.077 340 F CA 1.060 59.112 58.000 0.087 0.000 1.348 340 F CB -0.871 38.212 39.000 0.139 0.000 1.040 340 F HN 0.412 nan 8.300 nan 0.000 0.509 341 S N -0.995 114.833 115.700 0.214 0.000 2.574 341 S HA 0.189 4.707 4.470 0.078 0.000 0.242 341 S C 0.604 175.264 174.600 0.098 0.000 0.982 341 S CA -0.689 57.592 58.200 0.135 0.000 0.977 341 S CB -0.385 62.879 63.200 0.107 0.000 0.814 341 S HN 0.138 nan 8.310 nan 0.000 0.464 342 R N 1.997 122.556 120.500 0.099 0.000 2.474 342 R HA -0.063 4.324 4.340 0.078 0.000 0.290 342 R C 1.228 177.561 176.300 0.055 0.000 0.918 342 R CA 0.494 56.630 56.100 0.061 0.000 1.130 342 R CB 0.281 30.608 30.300 0.045 0.000 0.881 342 R HN 0.450 nan 8.270 nan 0.000 0.416 343 Q N 2.314 122.139 119.800 0.043 0.000 2.230 343 Q HA -0.119 4.268 4.340 0.078 0.000 0.202 343 Q C 0.134 176.152 176.000 0.030 0.000 0.963 343 Q CA 1.253 57.078 55.803 0.036 0.000 0.866 343 Q CB 0.140 28.895 28.738 0.030 0.000 0.931 343 Q HN 0.316 nan 8.270 nan 0.000 0.452 344 K N 0.091 120.507 120.400 0.026 0.000 2.601 344 K HA 0.227 4.594 4.320 0.078 0.000 0.249 344 K C -1.283 175.331 176.600 0.023 0.000 0.966 344 K CA -0.283 56.017 56.287 0.022 0.000 0.827 344 K CB 1.785 34.292 32.500 0.011 0.000 1.178 344 K HN -0.268 nan 8.250 nan 0.000 0.437 345 V N 3.701 123.638 119.914 0.039 0.000 2.302 345 V HA 0.096 4.263 4.120 0.078 0.000 0.244 345 V C 0.294 176.426 176.094 0.062 0.000 1.160 345 V CA -0.292 62.045 62.300 0.062 0.000 1.127 345 V CB -0.107 31.778 31.823 0.104 0.000 1.253 345 V HN 0.781 nan 8.190 nan 0.000 0.496 346 S N 5.418 121.133 115.700 0.026 0.000 2.505 346 S HA 0.467 4.984 4.470 0.078 0.000 0.276 346 S C -0.281 174.338 174.600 0.031 0.000 1.274 346 S CA -0.234 57.962 58.200 -0.006 0.000 1.053 346 S CB -0.010 63.174 63.200 -0.027 0.000 0.919 346 S HN 1.082 nan 8.310 nan 0.000 0.490 347 H N 0.269 119.317 119.070 -0.037 0.000 2.948 347 H HA 0.572 5.174 4.556 0.076 0.000 0.315 347 H C -0.193 175.124 175.328 -0.018 0.000 1.360 347 H CA -0.293 55.722 56.048 -0.055 0.000 1.125 347 H CB 0.836 30.541 29.762 -0.094 0.000 1.844 347 H HN 0.347 nan 8.280 nan 0.000 0.529 348 T N -3.058 111.576 114.554 0.133 0.000 3.339 348 T HA 0.151 4.548 4.350 0.078 0.000 0.292 348 T C 0.630 175.431 174.700 0.169 0.000 1.012 348 T CA 0.214 62.396 62.100 0.137 0.000 0.937 348 T CB -0.504 68.416 68.868 0.086 0.000 1.164 348 T HN 0.600 nan 8.240 nan 0.000 0.509 349 T N 1.766 116.473 114.554 0.255 0.000 2.685 349 T HA -0.090 4.307 4.350 0.078 0.000 0.268 349 T C 0.804 175.313 174.700 -0.319 0.000 1.034 349 T CA 1.577 63.535 62.100 -0.237 0.000 1.149 349 T CB -0.498 67.946 68.868 -0.707 0.000 0.860 349 T HN 0.446 nan 8.240 nan 0.000 0.449 350 F N 1.309 121.274 119.950 0.025 0.000 2.802 350 F HA 0.376 4.948 4.527 0.075 0.000 0.300 350 F C 1.764 177.532 175.800 -0.053 0.000 1.168 350 F CA 0.203 58.184 58.000 -0.031 0.000 1.433 350 F CB -0.699 38.296 39.000 -0.008 0.000 1.115 350 F HN 0.374 nan 8.300 nan 0.000 0.582 351 G N -0.589 108.270 108.800 0.098 0.000 2.566 351 G HA2 -0.069 3.938 3.960 0.078 0.000 0.599 351 G HA3 -0.069 3.938 3.960 0.078 0.000 0.599 351 G C -1.592 173.336 174.900 0.047 0.000 1.292 351 G CA -0.878 44.199 45.100 -0.040 0.000 0.922 351 G HN 0.385 nan 8.290 nan 0.000 0.514 352 H N -0.544 118.412 119.070 -0.190 0.000 2.851 352 H HA 0.755 5.359 4.556 0.080 0.000 0.372 352 H C 0.525 175.833 175.328 -0.034 0.000 1.158 352 H CA 1.591 57.614 56.048 -0.043 0.000 1.159 352 H CB 1.592 31.421 29.762 0.112 0.000 1.757 352 H HN 2.567 nan 8.280 nan 0.000 0.546 353 G N 0.889 109.421 108.800 -0.446 0.000 2.466 353 G HA2 -0.181 3.826 3.960 0.078 0.000 0.316 353 G HA3 -0.181 3.826 3.960 0.078 0.000 0.316 353 G C 1.000 175.857 174.900 -0.071 0.000 1.270 353 G CA 0.187 45.203 45.100 -0.141 0.000 0.982 353 G HN 1.098 nan 8.290 nan 0.000 0.506 354 S N -0.898 114.811 115.700 0.015 0.000 2.392 354 S HA -0.234 4.283 4.470 0.078 0.000 0.232 354 S C 1.442 175.908 174.600 -0.223 0.000 1.041 354 S CA 2.215 60.340 58.200 -0.124 0.000 1.026 354 S CB -0.474 62.577 63.200 -0.249 0.000 0.845 354 S HN 0.766 nan 8.310 nan 0.000 0.465 355 H N 0.615 119.646 119.070 -0.065 0.000 2.536 355 H HA 0.318 4.915 4.556 0.068 0.000 0.276 355 H C 0.247 175.533 175.328 -0.071 0.000 1.019 355 H CA -0.421 55.591 56.048 -0.060 0.000 1.159 355 H CB -0.276 29.451 29.762 -0.059 0.000 1.373 355 H HN 0.256 nan 8.280 nan 0.000 0.584 356 L N 1.917 123.126 121.223 -0.024 0.000 2.720 356 L HA -0.145 4.242 4.340 0.078 0.000 0.289 356 L C 0.585 177.436 176.870 -0.032 0.000 1.232 356 L CA 0.158 54.976 54.840 -0.037 0.000 0.915 356 L CB -0.351 41.668 42.059 -0.068 0.000 1.184 356 L HN 0.340 nan 8.230 nan 0.000 0.491 357 C N 6.488 125.786 119.300 -0.002 0.000 2.519 357 C HA -0.007 4.500 4.460 0.078 0.000 0.402 357 C C 2.084 177.000 174.990 -0.122 0.000 1.475 357 C CA -0.370 58.650 59.018 0.004 0.000 1.504 357 C CB -1.428 26.422 27.740 0.183 0.000 2.454 357 C HN 0.899 nan 8.230 nan 0.000 0.615 358 L N 5.189 126.387 121.223 -0.042 0.000 2.042 358 L HA -0.041 4.346 4.340 0.078 0.000 0.210 358 L C 2.562 179.389 176.870 -0.071 0.000 1.076 358 L CA 1.885 56.704 54.840 -0.035 0.000 0.749 358 L CB -0.690 41.387 42.059 0.030 0.000 0.893 358 L HN 0.969 nan 8.230 nan 0.000 0.432 359 G N -0.541 108.233 108.800 -0.044 0.000 2.807 359 G HA2 -0.186 3.821 3.960 0.078 0.000 0.207 359 G HA3 -0.186 3.821 3.960 0.078 0.000 0.207 359 G C 1.415 176.225 174.900 -0.150 0.000 1.151 359 G CA 0.377 45.461 45.100 -0.027 0.000 0.800 359 G HN 0.607 nan 8.290 nan 0.000 0.523 360 Q N -0.245 119.272 119.800 -0.472 0.000 2.124 360 Q HA -0.176 4.211 4.340 0.078 0.000 0.202 360 Q C 1.780 177.440 176.000 -0.567 0.000 0.977 360 Q CA 1.268 56.490 55.803 -0.969 0.000 0.850 360 Q CB -0.527 27.227 28.738 -1.639 0.000 0.901 360 Q HN 0.546 nan 8.270 nan 0.000 0.429 361 H N 0.005 118.951 119.070 -0.206 0.000 2.428 361 H HA -0.014 4.586 4.556 0.074 0.000 0.296 361 H C 2.070 177.379 175.328 -0.032 0.000 1.062 361 H CA 1.164 57.143 56.048 -0.114 0.000 1.350 361 H CB 0.161 29.873 29.762 -0.082 0.000 1.403 361 H HN 0.264 nan 8.280 nan 0.000 0.533 362 L N 0.996 122.259 121.223 0.067 0.000 2.127 362 L HA 0.104 4.491 4.340 0.078 0.000 0.203 362 L C 2.596 179.527 176.870 0.102 0.000 1.080 362 L CA 1.429 56.318 54.840 0.081 0.000 0.768 362 L CB -0.741 41.360 42.059 0.070 0.000 0.924 362 L HN 0.125 nan 8.230 nan 0.000 0.444 363 A N -0.069 122.812 122.820 0.102 0.000 1.859 363 A HA -0.282 4.085 4.320 0.078 0.000 0.217 363 A C 2.455 180.171 177.584 0.220 0.000 1.198 363 A CA 2.197 54.355 52.037 0.202 0.000 0.629 363 A CB -0.685 18.526 19.000 0.351 0.000 0.830 363 A HN 0.471 nan 8.150 nan 0.000 0.446 364 R N -1.493 119.111 120.500 0.172 0.000 2.088 364 R HA -0.195 4.192 4.340 0.078 0.000 0.232 364 R C 2.434 178.847 176.300 0.189 0.000 1.136 364 R CA 1.751 57.963 56.100 0.186 0.000 0.926 364 R CB -0.404 29.970 30.300 0.123 0.000 0.837 364 R HN 0.486 nan 8.270 nan 0.000 0.429 365 R N 1.185 121.780 120.500 0.158 0.000 2.261 365 R HA -0.275 4.112 4.340 0.078 0.000 0.241 365 R C 1.883 178.320 176.300 0.228 0.000 1.113 365 R CA 2.543 58.742 56.100 0.165 0.000 0.908 365 R CB -0.567 29.814 30.300 0.135 0.000 0.938 365 R HN 0.377 nan 8.270 nan 0.000 0.427 366 E N -1.047 119.311 120.200 0.263 0.000 2.110 366 E HA -0.169 4.228 4.350 0.078 0.000 0.193 366 E C 2.039 178.893 176.600 0.424 0.000 0.988 366 E CA 1.414 58.070 56.400 0.428 0.000 0.804 366 E CB -0.160 29.773 29.700 0.388 0.000 0.745 366 E HN 0.308 nan 8.360 nan 0.000 0.458 367 I N 1.018 121.791 120.570 0.338 0.000 2.226 367 I HA -0.277 3.940 4.170 0.078 0.000 0.245 367 I C 2.126 178.380 176.117 0.228 0.000 1.100 367 I CA 0.931 62.418 61.300 0.312 0.000 1.374 367 I CB -0.237 37.976 38.000 0.354 0.000 1.057 367 I HN 0.149 nan 8.210 nan 0.000 0.413 368 I N -0.294 120.395 120.570 0.199 0.000 2.163 368 I HA -0.252 3.965 4.170 0.078 0.000 0.243 368 I C 2.562 178.766 176.117 0.145 0.000 1.085 368 I CA 1.541 62.931 61.300 0.150 0.000 1.347 368 I CB -1.011 37.069 38.000 0.134 0.000 1.044 368 I HN 0.070 nan 8.210 nan 0.000 0.408 369 V N 0.340 120.359 119.914 0.175 0.000 2.488 369 V HA -0.187 3.980 4.120 0.078 0.000 0.246 369 V C 2.538 178.714 176.094 0.136 0.000 1.046 369 V CA 1.788 64.183 62.300 0.159 0.000 1.053 369 V CB -0.592 31.366 31.823 0.225 0.000 0.679 369 V HN 0.412 nan 8.190 nan 0.000 0.458 370 T N 0.918 115.559 114.554 0.144 0.000 2.665 370 T HA -0.199 4.198 4.350 0.078 0.000 0.268 370 T C 1.737 176.525 174.700 0.148 0.000 1.035 370 T CA 1.918 64.096 62.100 0.130 0.000 1.151 370 T CB -0.287 68.694 68.868 0.187 0.000 0.862 370 T HN 0.356 nan 8.240 nan 0.000 0.438 371 L N 0.080 121.386 121.223 0.138 0.000 2.270 371 L HA 0.135 4.522 4.340 0.078 0.000 0.210 371 L C 2.568 179.526 176.870 0.146 0.000 1.104 371 L CA 0.892 55.813 54.840 0.135 0.000 0.804 371 L CB -0.381 41.742 42.059 0.106 0.000 0.937 371 L HN 0.115 nan 8.230 nan 0.000 0.450 372 K N 0.334 120.805 120.400 0.118 0.000 2.021 372 K HA -0.105 4.262 4.320 0.078 0.000 0.205 372 K C 2.025 178.674 176.600 0.083 0.000 1.047 372 K CA 0.931 57.273 56.287 0.091 0.000 0.943 372 K CB 0.189 32.736 32.500 0.078 0.000 0.725 372 K HN 0.174 nan 8.250 nan 0.000 0.439 373 E N 0.724 120.974 120.200 0.083 0.000 2.031 373 E HA -0.263 4.134 4.350 0.078 0.000 0.193 373 E C 1.851 178.458 176.600 0.013 0.000 0.994 373 E CA 0.891 57.317 56.400 0.044 0.000 0.800 373 E CB -0.743 28.978 29.700 0.036 0.000 0.752 373 E HN 0.505 nan 8.360 nan 0.000 0.447 374 W N 1.805 123.015 121.300 -0.150 0.000 2.290 374 W HA -0.247 4.460 4.660 0.079 0.000 0.323 374 W C 2.127 178.577 176.519 -0.116 0.000 1.260 374 W CA 1.561 58.768 57.345 -0.230 0.000 1.266 374 W CB -0.524 28.751 29.460 -0.308 0.000 1.149 374 W HN 0.057 nan 8.180 nan 0.000 0.482 375 L N -0.189 121.173 121.223 0.232 0.000 2.093 375 L HA -0.204 4.183 4.340 0.078 0.000 0.208 375 L C 2.567 179.456 176.870 0.032 0.000 1.085 375 L CA 1.670 56.623 54.840 0.190 0.000 0.755 375 L CB -1.293 40.883 42.059 0.195 0.000 0.904 375 L HN -0.144 nan 8.230 nan 0.000 0.435 376 T N -0.039 114.519 114.554 0.007 0.000 2.595 376 T HA -0.218 4.179 4.350 0.078 0.000 0.264 376 T C 1.953 176.594 174.700 -0.098 0.000 1.058 376 T CA 1.783 63.865 62.100 -0.031 0.000 1.166 376 T CB -0.106 68.756 68.868 -0.010 0.000 0.863 376 T HN 0.346 nan 8.240 nan 0.000 0.415 377 R N 0.117 120.503 120.500 -0.190 0.000 2.210 377 R HA 0.308 4.695 4.340 0.078 0.000 0.203 377 R C 0.742 176.827 176.300 -0.358 0.000 1.010 377 R CA 0.643 56.593 56.100 -0.250 0.000 1.008 377 R CB 0.236 30.371 30.300 -0.275 0.000 0.923 377 R HN 0.355 nan 8.270 nan 0.000 0.469 378 I N 0.777 121.045 120.570 -0.502 0.000 2.931 378 I HA 0.201 4.418 4.170 0.078 0.000 0.322 378 I C -2.118 173.949 176.117 -0.083 0.000 1.446 378 I CA -1.679 59.294 61.300 -0.544 0.000 0.825 378 I CB 1.849 39.101 38.000 -1.248 0.000 2.195 378 I HN -0.213 nan 8.210 nan 0.000 0.608 379 P HA -0.127 nan 4.420 nan 0.000 0.219 379 P C 0.009 177.303 177.300 -0.010 0.000 1.146 379 P CA 1.516 64.654 63.100 0.064 0.000 0.808 379 P CB 0.125 31.828 31.700 0.005 0.000 0.779 380 D N -1.150 119.270 120.400 0.033 0.000 2.505 380 D HA 0.440 5.127 4.640 0.078 0.000 0.250 380 D C -0.983 175.407 176.300 0.151 0.000 1.164 380 D CA -0.533 53.441 54.000 -0.044 0.000 0.870 380 D CB 0.575 41.397 40.800 0.038 0.000 1.160 380 D HN -0.086 nan 8.370 nan 0.000 0.549 381 F N 0.482 120.503 119.950 0.118 0.000 2.693 381 F HA 0.726 5.300 4.527 0.079 0.000 0.309 381 F C -0.744 175.137 175.800 0.135 0.000 1.129 381 F CA -1.142 56.984 58.000 0.210 0.000 0.948 381 F CB 1.249 40.415 39.000 0.278 0.000 1.315 381 F HN 0.099 nan 8.300 nan 0.000 0.447 382 S N 1.389 117.337 115.700 0.412 0.000 2.627 382 S HA 0.680 5.197 4.470 0.078 0.000 0.283 382 S C -0.841 173.888 174.600 0.215 0.000 1.127 382 S CA -0.875 57.444 58.200 0.198 0.000 0.863 382 S CB 1.221 64.478 63.200 0.096 0.000 1.121 382 S HN 0.699 nan 8.310 nan 0.000 0.479 383 I N 2.950 123.592 120.570 0.120 0.000 3.015 383 I HA 0.039 4.256 4.170 0.078 0.000 0.309 383 I C 1.320 177.485 176.117 0.080 0.000 1.229 383 I CA 0.344 61.698 61.300 0.090 0.000 1.430 383 I CB -1.549 36.481 38.000 0.050 0.000 1.347 383 I HN 0.781 nan 8.210 nan 0.000 0.544 384 A N 9.551 132.420 122.820 0.082 0.000 2.498 384 A HA 0.426 4.793 4.320 0.078 0.000 0.239 384 A C -2.096 175.512 177.584 0.041 0.000 1.068 384 A CA -0.695 51.377 52.037 0.059 0.000 0.766 384 A CB -0.601 18.430 19.000 0.051 0.000 1.003 384 A HN 0.579 nan 8.150 nan 0.000 0.497 385 P HA 0.504 nan 4.420 nan 0.000 0.284 385 P C 0.871 178.181 177.300 0.016 0.000 1.258 385 P CA 0.822 63.935 63.100 0.022 0.000 0.824 385 P CB 1.323 33.034 31.700 0.018 0.000 1.038 386 G N 0.684 109.493 108.800 0.015 0.000 2.234 386 G HA2 -0.187 3.820 3.960 0.078 0.000 0.260 386 G HA3 -0.187 3.820 3.960 0.078 0.000 0.260 386 G C 0.366 175.275 174.900 0.015 0.000 0.987 386 G CA 0.093 45.200 45.100 0.012 0.000 0.625 386 G HN 0.870 nan 8.290 nan 0.000 0.532 387 A N 0.261 123.093 122.820 0.019 0.000 2.328 387 A HA 0.689 5.056 4.320 0.078 0.000 0.284 387 A C 0.344 177.939 177.584 0.019 0.000 1.160 387 A CA 0.031 52.081 52.037 0.021 0.000 0.818 387 A CB 0.336 19.353 19.000 0.028 0.000 1.087 387 A HN 0.547 nan 8.150 nan 0.000 0.504 388 Q N 1.780 121.589 119.800 0.016 0.000 2.294 388 Q HA 0.418 4.805 4.340 0.078 0.000 0.257 388 Q C -0.970 175.039 176.000 0.015 0.000 0.955 388 Q CA -0.158 55.653 55.803 0.012 0.000 0.936 388 Q CB 0.897 29.639 28.738 0.007 0.000 1.188 388 Q HN 0.621 nan 8.270 nan 0.000 0.420 389 I N 2.771 123.350 120.570 0.016 0.000 2.581 389 I HA -0.075 4.142 4.170 0.078 0.000 0.285 389 I C 0.361 176.489 176.117 0.018 0.000 1.129 389 I CA 0.549 61.869 61.300 0.034 0.000 1.397 389 I CB -0.068 37.966 38.000 0.057 0.000 1.399 389 I HN 0.449 nan 8.210 nan 0.000 0.537 390 Q N 5.811 125.647 119.800 0.060 0.000 2.267 390 Q HA 0.356 4.743 4.340 0.078 0.000 0.255 390 Q C -0.678 175.480 176.000 0.264 0.000 0.923 390 Q CA -0.287 55.565 55.803 0.082 0.000 0.925 390 Q CB 0.963 29.740 28.738 0.065 0.000 1.195 390 Q HN 0.621 nan 8.270 nan 0.000 0.417 391 H N 0.872 119.992 119.070 0.083 0.000 2.567 391 H HA 0.491 5.095 4.556 0.080 0.000 0.345 391 H C -0.392 175.009 175.328 0.122 0.000 1.169 391 H CA -1.073 55.044 56.048 0.115 0.000 1.227 391 H CB 1.507 31.410 29.762 0.235 0.000 1.607 391 H HN 0.260 nan 8.280 nan 0.000 0.534 392 K N 0.774 121.330 120.400 0.259 0.000 2.350 392 K HA 0.388 4.755 4.320 0.078 0.000 0.241 392 K C -0.759 175.975 176.600 0.223 0.000 0.994 392 K CA -0.789 55.610 56.287 0.187 0.000 0.839 392 K CB 2.640 35.215 32.500 0.125 0.000 1.244 392 K HN 0.454 nan 8.250 nan 0.000 0.443 393 S N -0.221 115.600 115.700 0.201 0.000 2.502 393 S HA 0.787 5.304 4.470 0.078 0.000 0.304 393 S C -0.436 174.260 174.600 0.161 0.000 1.097 393 S CA -0.262 58.085 58.200 0.246 0.000 1.045 393 S CB 1.184 64.543 63.200 0.264 0.000 1.019 393 S HN 0.822 nan 8.310 nan 0.000 0.481 394 G N 3.126 111.995 108.800 0.115 0.000 2.694 394 G HA2 0.337 4.344 3.960 0.078 0.000 0.246 394 G HA3 0.337 4.344 3.960 0.078 0.000 0.246 394 G C 0.053 174.867 174.900 -0.142 0.000 1.205 394 G CA -0.459 44.602 45.100 -0.064 0.000 0.891 394 G HN 0.535 nan 8.290 nan 0.000 0.515 395 I N 0.207 120.651 120.570 -0.210 0.000 2.676 395 I HA 0.135 4.352 4.170 0.078 0.000 0.259 395 I C 0.624 176.632 176.117 -0.182 0.000 1.194 395 I CA 0.982 62.097 61.300 -0.308 0.000 1.473 395 I CB -0.129 37.569 38.000 -0.503 0.000 1.096 395 I HN -0.059 nan 8.210 nan 0.000 0.443 396 V N 0.929 120.796 119.914 -0.080 0.000 2.409 396 V HA 0.267 4.434 4.120 0.078 0.000 0.290 396 V C 0.277 176.382 176.094 0.019 0.000 1.017 396 V CA -0.565 61.716 62.300 -0.031 0.000 0.841 396 V CB 1.629 33.461 31.823 0.014 0.000 1.003 396 V HN 0.088 nan 8.190 nan 0.000 0.426 397 S N 2.874 118.583 115.700 0.015 0.000 2.593 397 S HA 0.681 5.198 4.470 0.078 0.000 0.269 397 S C 0.505 175.265 174.600 0.266 0.000 1.334 397 S CA 0.042 58.327 58.200 0.142 0.000 1.015 397 S CB 1.392 64.670 63.200 0.130 0.000 0.912 397 S HN 1.043 nan 8.310 nan 0.000 0.541 398 G N -0.209 108.715 108.800 0.206 0.000 2.619 398 G HA2 0.583 4.590 3.960 0.078 0.000 0.296 398 G HA3 0.583 4.590 3.960 0.078 0.000 0.296 398 G C -1.570 173.155 174.900 -0.291 0.000 1.334 398 G CA -0.553 44.518 45.100 -0.048 0.000 0.934 398 G HN 0.594 nan 8.290 nan 0.000 0.476 399 V N 1.291 120.939 119.914 -0.443 0.000 2.357 399 V HA 0.250 4.417 4.120 0.078 0.000 0.284 399 V C 1.217 177.247 176.094 -0.106 0.000 1.018 399 V CA -0.339 61.752 62.300 -0.348 0.000 0.841 399 V CB 1.167 32.639 31.823 -0.586 0.000 0.991 399 V HN 0.988 nan 8.190 nan 0.000 0.437 400 Q N 3.809 123.612 119.800 0.006 0.000 2.050 400 Q HA 0.098 4.486 4.340 0.078 0.000 0.202 400 Q C 0.655 176.661 176.000 0.009 0.000 0.980 400 Q CA 1.602 57.415 55.803 0.016 0.000 0.840 400 Q CB 0.285 29.050 28.738 0.045 0.000 0.898 400 Q HN 0.946 nan 8.270 nan 0.000 0.424 401 A N -0.383 122.451 122.820 0.023 0.000 2.594 401 A HA 0.550 4.918 4.320 0.078 0.000 0.296 401 A C -1.942 175.670 177.584 0.046 0.000 1.061 401 A CA -0.615 51.441 52.037 0.032 0.000 0.689 401 A CB 1.628 20.649 19.000 0.034 0.000 1.280 401 A HN 0.165 nan 8.150 nan 0.000 0.406 402 L N 2.282 123.545 121.223 0.066 0.000 2.422 402 L HA 0.436 4.823 4.340 0.078 0.000 0.263 402 L C -2.827 174.112 176.870 0.115 0.000 1.372 402 L CA -1.138 53.752 54.840 0.083 0.000 0.857 402 L CB 1.533 43.652 42.059 0.101 0.000 1.024 402 L HN 0.383 nan 8.230 nan 0.000 0.507 403 P HA 0.245 nan 4.420 nan 0.000 0.271 403 P C -0.788 176.592 177.300 0.134 0.000 1.233 403 P CA 0.352 63.514 63.100 0.103 0.000 0.764 403 P CB 0.519 32.260 31.700 0.068 0.000 0.825 404 L N 3.932 125.278 121.223 0.205 0.000 2.325 404 L HA 0.662 5.049 4.340 0.078 0.000 0.278 404 L C 0.238 177.286 176.870 0.297 0.000 1.023 404 L CA -1.173 53.843 54.840 0.294 0.000 0.811 404 L CB 1.910 44.195 42.059 0.376 0.000 1.249 404 L HN 0.161 nan 8.230 nan 0.000 0.431 405 V N -0.526 119.568 119.914 0.300 0.000 2.735 405 V HA 0.771 4.938 4.120 0.078 0.000 0.310 405 V C -1.373 174.925 176.094 0.340 0.000 1.061 405 V CA -0.663 61.716 62.300 0.132 0.000 0.913 405 V CB 1.490 33.334 31.823 0.035 0.000 1.005 405 V HN 0.931 nan 8.190 nan 0.000 0.428 406 W N 1.069 122.434 121.300 0.108 0.000 3.363 406 W HA 0.603 5.311 4.660 0.079 0.000 0.306 406 W C -1.199 175.352 176.519 0.053 0.000 1.253 406 W CA -0.747 56.662 57.345 0.107 0.000 1.195 406 W CB 1.044 30.594 29.460 0.150 0.000 1.366 406 W HN 0.640 nan 8.180 nan 0.000 0.551 407 D N 4.825 125.326 120.400 0.169 0.000 2.342 407 D HA 0.057 4.744 4.640 0.078 0.000 0.260 407 D C -0.913 175.503 176.300 0.194 0.000 1.278 407 D CA -1.231 52.833 54.000 0.106 0.000 0.910 407 D CB 1.451 42.302 40.800 0.085 0.000 1.079 407 D HN 0.166 nan 8.370 nan 0.000 0.496 408 P HA -0.214 nan 4.420 nan 0.000 0.216 408 P C 1.201 178.565 177.300 0.106 0.000 1.150 408 P CA 1.169 64.379 63.100 0.183 0.000 0.843 408 P CB 0.090 31.849 31.700 0.099 0.000 0.787 409 A N 0.248 123.106 122.820 0.064 0.000 2.023 409 A HA -0.251 4.116 4.320 0.078 0.000 0.223 409 A C 2.116 179.730 177.584 0.051 0.000 1.180 409 A CA 2.933 54.997 52.037 0.045 0.000 0.659 409 A CB -2.055 16.963 19.000 0.029 0.000 0.817 409 A HN 0.449 nan 8.150 nan 0.000 0.466 410 T N -2.396 112.204 114.554 0.076 0.000 3.206 410 T HA 0.290 4.687 4.350 0.078 0.000 0.253 410 T C 0.584 175.306 174.700 0.036 0.000 1.042 410 T CA 0.631 62.766 62.100 0.058 0.000 0.931 410 T CB -0.960 67.950 68.868 0.070 0.000 1.029 410 T HN 0.645 nan 8.240 nan 0.000 0.564 411 T N -1.088 113.486 114.554 0.035 0.000 2.936 411 T HA 0.605 5.002 4.350 0.078 0.000 0.282 411 T C -0.717 173.963 174.700 -0.034 0.000 1.003 411 T CA -0.942 61.141 62.100 -0.028 0.000 1.005 411 T CB 1.940 70.797 68.868 -0.020 0.000 1.097 411 T HN 0.146 nan 8.240 nan 0.000 0.532 412 K N 0.500 120.856 120.400 -0.073 0.000 2.541 412 K HA 0.588 4.955 4.320 0.078 0.000 0.250 412 K C -1.008 175.550 176.600 -0.070 0.000 0.950 412 K CA -0.793 55.460 56.287 -0.057 0.000 0.805 412 K CB 1.990 34.460 32.500 -0.051 0.000 1.166 412 K HN 0.915 nan 8.250 nan 0.000 0.430 413 A N 3.509 126.302 122.820 -0.044 0.000 2.362 413 A HA 0.391 4.758 4.320 0.078 0.000 0.276 413 A C -0.017 177.548 177.584 -0.033 0.000 1.153 413 A CA -0.368 51.646 52.037 -0.039 0.000 0.813 413 A CB 0.523 19.511 19.000 -0.021 0.000 1.081 413 A HN 0.441 nan 8.150 nan 0.000 0.507 414 V N 0.000 119.893 119.914 -0.035 0.000 2.409 414 V HA 0.000 4.167 4.120 0.078 0.000 0.244 414 V CA 0.000 62.288 62.300 -0.020 0.000 1.235 414 V CB 0.000 31.811 31.823 -0.020 0.000 1.184 414 V HN 0.000 nan 8.190 nan 0.000 0.556