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 2zui_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 RMCGLLLVGG LDTVVNFLSF DATA SEQUENCE SMEFLAKSPE HRQELIERPE RIPAACEELL RRFSLVANGR ILTSDYEFHG DATA SEQUENCE VQLKKGDQIL LPQMLSGLDE RENACPMHVD 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 0.000 175.504 175.510 -0.010 0.000 1.280 10 N CA 0.000 53.045 53.050 -0.008 0.000 0.885 10 N CB 0.000 38.478 38.487 -0.015 0.000 1.341 11 L N 1.913 123.131 121.223 -0.009 0.000 2.257 11 L HA 0.740 5.083 4.340 0.006 0.000 0.290 11 L C 0.268 177.146 176.870 0.013 0.000 1.044 11 L CA -0.779 54.057 54.840 -0.007 0.000 0.810 11 L CB 1.241 43.293 42.059 -0.011 0.000 1.193 11 L HN 0.185 nan 8.230 nan 0.000 0.425 12 A N 6.410 129.248 122.820 0.029 0.000 2.407 12 A HA 0.490 4.814 4.320 0.006 0.000 0.248 12 A C -2.100 175.524 177.584 0.066 0.000 1.082 12 A CA -1.099 50.971 52.037 0.054 0.000 0.785 12 A CB -0.388 18.660 19.000 0.080 0.000 1.020 12 A HN 0.485 nan 8.150 nan 0.000 0.489 13 P HA 0.056 nan 4.420 nan 0.000 0.264 13 P C -0.409 176.904 177.300 0.022 0.000 1.183 13 P CA -0.171 62.945 63.100 0.025 0.000 0.763 13 P CB 0.282 31.991 31.700 0.015 0.000 0.807 14 L N 6.617 127.822 121.223 -0.031 0.000 2.477 14 L HA 0.215 4.559 4.340 0.006 0.000 0.272 14 L C -2.034 174.704 176.870 -0.221 0.000 1.157 14 L CA -1.423 53.331 54.840 -0.144 0.000 0.889 14 L CB -0.793 41.164 42.059 -0.171 0.000 1.158 14 L HN 0.287 nan 8.230 nan 0.000 0.473 15 P HA 0.139 nan 4.420 nan 0.000 0.269 15 P C -2.119 175.019 177.300 -0.271 0.000 1.209 15 P CA -0.921 62.010 63.100 -0.282 0.000 0.776 15 P CB 0.067 31.529 31.700 -0.397 0.000 0.876 16 P HA -0.198 nan 4.420 nan 0.000 0.218 16 P C 1.068 178.348 177.300 -0.033 0.000 1.146 16 P CA 1.508 64.585 63.100 -0.039 0.000 0.813 16 P CB -0.398 31.317 31.700 0.025 0.000 0.778 17 H N -2.301 116.698 119.070 -0.119 0.000 2.539 17 H HA 0.159 4.719 4.556 0.006 0.000 0.267 17 H C -0.050 175.230 175.328 -0.081 0.000 0.982 17 H CA 0.138 56.146 56.048 -0.066 0.000 1.146 17 H CB -0.594 29.163 29.762 -0.008 0.000 1.382 17 H HN -0.080 nan 8.280 nan 0.000 0.577 18 V N 5.331 124.884 119.914 -0.602 0.000 2.383 18 V HA 0.241 4.365 4.120 0.006 0.000 0.275 18 V C -1.974 173.924 176.094 -0.327 0.000 1.036 18 V CA -1.590 60.355 62.300 -0.592 0.000 0.889 18 V CB 1.591 32.678 31.823 -1.227 0.000 0.985 18 V HN 0.252 nan 8.190 nan 0.000 0.459 19 P HA 0.301 nan 4.420 nan 0.000 0.278 19 P C 0.588 177.783 177.300 -0.175 0.000 1.238 19 P CA -0.377 62.644 63.100 -0.131 0.000 0.794 19 P CB 1.355 33.011 31.700 -0.074 0.000 0.955 20 E N 0.721 120.874 120.200 -0.078 0.000 2.171 20 E HA -0.241 4.113 4.350 0.006 0.000 0.197 20 E C 1.682 178.253 176.600 -0.048 0.000 0.997 20 E CA 1.196 57.558 56.400 -0.065 0.000 0.810 20 E CB -0.297 29.387 29.700 -0.026 0.000 0.738 20 E HN 0.659 nan 8.360 nan 0.000 0.467 21 H N -0.093 118.981 119.070 0.008 0.000 2.545 21 H HA -0.016 4.544 4.556 0.008 0.000 0.282 21 H C 1.613 177.028 175.328 0.145 0.000 1.020 21 H CA 0.622 56.695 56.048 0.040 0.000 1.243 21 H CB -0.114 29.681 29.762 0.055 0.000 1.377 21 H HN 0.196 nan 8.280 nan 0.000 0.581 22 L N 1.365 122.466 121.223 -0.204 0.000 2.607 22 L HA 0.182 4.525 4.340 0.006 0.000 0.228 22 L C 0.181 177.225 176.870 0.290 0.000 1.123 22 L CA -0.252 54.656 54.840 0.114 0.000 0.890 22 L CB 0.750 42.851 42.059 0.070 0.000 1.103 22 L HN -0.018 nan 8.230 nan 0.000 0.468 23 V N 0.824 120.776 119.914 0.063 0.000 2.470 23 V HA 0.121 4.244 4.120 0.006 0.000 0.276 23 V C -0.536 175.452 176.094 -0.176 0.000 1.040 23 V CA 0.349 62.672 62.300 0.038 0.000 1.008 23 V CB 0.498 32.298 31.823 -0.039 0.000 0.990 23 V HN 0.043 nan 8.190 nan 0.000 0.477 24 F N 2.473 122.433 119.950 0.016 0.000 2.745 24 F HA 0.346 4.878 4.527 0.008 0.000 0.343 24 F C 0.269 176.054 175.800 -0.024 0.000 1.196 24 F CA -0.790 57.212 58.000 0.002 0.000 1.021 24 F CB 1.613 40.615 39.000 0.004 0.000 1.297 24 F HN 0.432 nan 8.300 nan 0.000 0.486 25 D N 4.117 124.555 120.400 0.064 0.000 2.801 25 D HA -0.005 4.638 4.640 0.006 0.000 0.232 25 D C -0.142 176.160 176.300 0.004 0.000 1.128 25 D CA 0.188 54.182 54.000 -0.010 0.000 1.003 25 D CB -0.104 40.669 40.800 -0.046 0.000 1.110 25 D HN 0.206 nan 8.370 nan 0.000 0.477 26 F N 1.806 121.677 119.950 -0.132 0.000 2.495 26 F HA 0.091 4.621 4.527 0.005 0.000 0.365 26 F C 0.510 176.177 175.800 -0.222 0.000 1.090 26 F CA -0.462 57.422 58.000 -0.192 0.000 1.235 26 F CB 0.801 39.657 39.000 -0.240 0.000 1.119 26 F HN -0.122 nan 8.300 nan 0.000 0.562 27 D N 7.136 127.019 120.400 -0.861 0.000 2.460 27 D HA 0.115 4.758 4.640 0.006 0.000 0.232 27 D C 0.834 176.618 176.300 -0.859 0.000 1.079 27 D CA -0.477 53.175 54.000 -0.580 0.000 0.864 27 D CB 0.917 41.514 40.800 -0.339 0.000 1.048 27 D HN 0.724 nan 8.370 nan 0.000 0.523 28 M N 1.819 121.077 119.600 -0.570 0.000 2.446 28 M HA -0.076 4.408 4.480 0.006 0.000 0.263 28 M C 0.148 176.219 176.300 -0.383 0.000 1.066 28 M CA 1.215 56.200 55.300 -0.525 0.000 1.087 28 M CB -0.172 32.295 32.600 -0.221 0.000 1.406 28 M HN 0.181 nan 8.290 nan 0.000 0.459 29 Y N 0.476 120.716 120.300 -0.101 0.000 2.462 29 Y HA 0.311 4.863 4.550 0.003 0.000 0.261 29 Y C 0.307 176.178 175.900 -0.049 0.000 1.146 29 Y CA -0.127 57.961 58.100 -0.020 0.000 1.283 29 Y CB 0.474 38.927 38.460 -0.011 0.000 1.090 29 Y HN 0.379 nan 8.280 nan 0.000 0.526 30 N N 0.367 119.040 118.700 -0.046 0.000 2.805 30 N HA 0.113 4.857 4.740 0.006 0.000 0.216 30 N C -3.240 172.141 175.510 -0.216 0.000 1.447 30 N CA -0.604 52.406 53.050 -0.067 0.000 0.785 30 N CB 1.326 39.798 38.487 -0.026 0.000 1.458 30 N HN -0.040 nan 8.380 nan 0.000 0.547 31 P HA 0.165 nan 4.420 nan 0.000 0.271 31 P C 0.857 178.030 177.300 -0.212 0.000 1.216 31 P CA 0.034 62.829 63.100 -0.508 0.000 0.776 31 P CB 1.360 32.705 31.700 -0.592 0.000 0.881 32 S N 1.570 117.162 115.700 -0.181 0.000 2.400 32 S HA -0.115 4.359 4.470 0.006 0.000 0.232 32 S C 1.246 175.836 174.600 -0.017 0.000 1.025 32 S CA 1.187 59.344 58.200 -0.072 0.000 0.993 32 S CB -0.542 62.631 63.200 -0.045 0.000 0.808 32 S HN 0.572 nan 8.310 nan 0.000 0.478 33 N N 1.340 120.047 118.700 0.012 0.000 2.295 33 N HA 0.137 4.880 4.740 0.006 0.000 0.221 33 N C 0.996 176.546 175.510 0.066 0.000 1.129 33 N CA -0.061 53.017 53.050 0.046 0.000 0.836 33 N CB 0.330 38.858 38.487 0.069 0.000 1.040 33 N HN 0.215 nan 8.380 nan 0.000 0.494 34 L N 1.630 122.887 121.223 0.057 0.000 2.129 34 L HA -0.202 4.142 4.340 0.006 0.000 0.212 34 L C 2.311 179.228 176.870 0.077 0.000 1.087 34 L CA 1.638 56.536 54.840 0.097 0.000 0.757 34 L CB -0.784 41.327 42.059 0.087 0.000 0.896 34 L HN 0.184 nan 8.230 nan 0.000 0.434 35 S N -1.075 114.650 115.700 0.041 0.000 2.442 35 S HA -0.081 4.393 4.470 0.006 0.000 0.236 35 S C 1.996 176.596 174.600 -0.001 0.000 1.007 35 S CA 0.674 58.882 58.200 0.013 0.000 0.965 35 S CB -0.820 62.387 63.200 0.012 0.000 0.773 35 S HN 0.484 nan 8.310 nan 0.000 0.504 36 A N 1.243 124.081 122.820 0.029 0.000 2.168 36 A HA 0.528 4.852 4.320 0.006 0.000 0.215 36 A C 1.267 178.875 177.584 0.041 0.000 1.152 36 A CA 0.534 52.593 52.037 0.036 0.000 0.716 36 A CB -0.954 18.081 19.000 0.058 0.000 0.794 36 A HN 1.656 nan 8.150 nan 0.000 0.465 37 G N -2.502 106.319 108.800 0.035 0.000 2.697 37 G HA2 0.109 4.072 3.960 0.006 0.000 0.684 37 G HA3 0.109 4.072 3.960 0.006 0.000 0.684 37 G C 0.340 175.440 174.900 0.333 0.000 1.274 37 G CA -0.141 45.035 45.100 0.127 0.000 0.806 37 G HN 0.865 nan 8.290 nan 0.000 0.644 38 V N 1.615 121.902 119.914 0.622 0.000 2.358 38 V HA -0.144 3.980 4.120 0.006 0.000 0.246 38 V C 2.688 178.991 176.094 0.348 0.000 1.047 38 V CA 3.305 65.880 62.300 0.458 0.000 1.035 38 V CB -0.321 31.761 31.823 0.432 0.000 0.658 38 V HN 0.812 nan 8.190 nan 0.000 0.452 39 Q N 0.082 119.971 119.800 0.149 0.000 2.096 39 Q HA -0.238 4.106 4.340 0.006 0.000 0.204 39 Q C 2.078 178.159 176.000 0.136 0.000 0.982 39 Q CA 2.316 58.143 55.803 0.041 0.000 0.850 39 Q CB -0.336 28.332 28.738 -0.116 0.000 0.901 39 Q HN 0.701 nan 8.270 nan 0.000 0.422 40 E N 0.138 120.427 120.200 0.148 0.000 2.110 40 E HA -0.150 4.203 4.350 0.006 0.000 0.193 40 E C 1.815 178.516 176.600 0.168 0.000 0.988 40 E CA 1.263 57.739 56.400 0.127 0.000 0.804 40 E CB -0.328 29.439 29.700 0.112 0.000 0.745 40 E HN 0.420 nan 8.360 nan 0.000 0.458 41 A N -0.234 122.731 122.820 0.242 0.000 1.930 41 A HA -0.145 4.179 4.320 0.006 0.000 0.217 41 A C 1.701 179.472 177.584 0.312 0.000 1.175 41 A CA 1.127 53.312 52.037 0.246 0.000 0.627 41 A CB -0.858 18.290 19.000 0.247 0.000 0.815 41 A HN 0.350 nan 8.150 nan 0.000 0.443 42 W N -0.346 121.054 121.300 0.167 0.000 2.436 42 W HA 0.154 4.820 4.660 0.010 0.000 0.284 42 W C 2.575 179.035 176.519 -0.100 0.000 1.225 42 W CA 0.951 58.330 57.345 0.056 0.000 1.271 42 W CB -0.256 29.209 29.460 0.009 0.000 1.114 42 W HN 0.345 nan 8.180 nan 0.000 0.559 43 A N 0.465 123.384 122.820 0.165 0.000 2.172 43 A HA -0.096 4.228 4.320 0.006 0.000 0.216 43 A C 1.999 179.585 177.584 0.003 0.000 1.154 43 A CA 1.635 53.699 52.037 0.046 0.000 0.701 43 A CB -1.220 17.799 19.000 0.032 0.000 0.789 43 A HN 0.268 nan 8.150 nan 0.000 0.465 44 V N -2.112 117.816 119.914 0.023 0.000 2.688 44 V HA -0.193 3.930 4.120 0.006 0.000 0.256 44 V C 1.917 177.966 176.094 -0.074 0.000 1.084 44 V CA 1.986 64.289 62.300 0.005 0.000 1.103 44 V CB -0.903 30.957 31.823 0.063 0.000 0.688 44 V HN 0.469 nan 8.190 nan 0.000 0.480 45 L N -0.312 120.811 121.223 -0.166 0.000 2.551 45 L HA 0.021 4.364 4.340 0.006 0.000 0.228 45 L C 2.333 179.082 176.870 -0.202 0.000 1.153 45 L CA 1.107 55.791 54.840 -0.260 0.000 0.851 45 L CB -0.376 41.449 42.059 -0.389 0.000 0.959 45 L HN 0.437 nan 8.230 nan 0.000 0.451 46 Q N -0.569 119.154 119.800 -0.129 0.000 2.172 46 Q HA 0.150 4.494 4.340 0.006 0.000 0.217 46 Q C -0.223 175.730 176.000 -0.079 0.000 0.832 46 Q CA -0.179 55.561 55.803 -0.104 0.000 1.010 46 Q CB 0.681 29.371 28.738 -0.079 0.000 1.133 46 Q HN 0.433 nan 8.270 nan 0.000 0.489 47 E N 0.648 120.802 120.200 -0.075 0.000 2.390 47 E HA -0.010 4.344 4.350 0.006 0.000 0.261 47 E C 0.880 177.448 176.600 -0.053 0.000 1.076 47 E CA 0.222 56.595 56.400 -0.045 0.000 0.905 47 E CB 0.873 30.562 29.700 -0.019 0.000 0.984 47 E HN 0.197 nan 8.360 nan 0.000 0.427 48 S N 1.925 117.607 115.700 -0.030 0.000 2.419 48 S HA -0.272 4.202 4.470 0.006 0.000 0.235 48 S C 1.328 175.915 174.600 -0.021 0.000 1.019 48 S CA 1.760 59.944 58.200 -0.027 0.000 0.982 48 S CB -0.555 62.637 63.200 -0.013 0.000 0.789 48 S HN 0.710 nan 8.310 nan 0.000 0.490 49 N N 0.515 119.213 118.700 -0.003 0.000 2.461 49 N HA 0.090 4.834 4.740 0.006 0.000 0.188 49 N C -0.275 175.240 175.510 0.008 0.000 1.134 49 N CA 0.046 53.116 53.050 0.033 0.000 0.878 49 N CB 0.007 38.542 38.487 0.080 0.000 0.972 49 N HN 0.255 nan 8.380 nan 0.000 0.456 50 V N 1.889 121.730 119.914 -0.123 0.000 2.432 50 V HA 0.331 4.455 4.120 0.006 0.000 0.275 50 V C -1.899 174.029 176.094 -0.278 0.000 1.043 50 V CA -1.802 60.266 62.300 -0.387 0.000 0.925 50 V CB 0.951 32.469 31.823 -0.507 0.000 0.985 50 V HN 0.109 nan 8.190 nan 0.000 0.466 51 P HA 0.112 nan 4.420 nan 0.000 0.270 51 P C 0.336 177.548 177.300 -0.147 0.000 1.227 51 P CA -0.207 62.826 63.100 -0.112 0.000 0.788 51 P CB 0.612 32.312 31.700 -0.000 0.000 0.926 52 D N -0.463 119.872 120.400 -0.108 0.000 2.218 52 D HA -0.034 4.609 4.640 0.006 0.000 0.204 52 D C 0.339 176.567 176.300 -0.121 0.000 0.976 52 D CA 1.422 55.337 54.000 -0.140 0.000 0.853 52 D CB -0.111 40.579 40.800 -0.183 0.000 0.939 52 D HN 0.059 nan 8.370 nan 0.000 0.481 53 L N 0.490 121.679 121.223 -0.056 0.000 2.482 53 L HA 0.331 4.675 4.340 0.006 0.000 0.269 53 L C -0.894 176.086 176.870 0.184 0.000 0.967 53 L CA -0.981 53.886 54.840 0.046 0.000 0.851 53 L CB 1.863 43.924 42.059 0.004 0.000 1.242 53 L HN -0.163 nan 8.230 nan 0.000 0.404 54 V N 1.472 121.540 119.914 0.258 0.000 3.046 54 V HA 0.679 4.803 4.120 0.006 0.000 0.316 54 V C -1.244 175.128 176.094 0.464 0.000 1.104 54 V CA -0.776 61.726 62.300 0.336 0.000 1.006 54 V CB 2.133 34.035 31.823 0.131 0.000 1.058 54 V HN 0.915 nan 8.190 nan 0.000 0.440 55 W N 2.147 123.496 121.300 0.081 0.000 2.475 55 W HA 0.639 5.291 4.660 -0.013 0.000 0.317 55 W C -0.795 175.600 176.519 -0.207 0.000 1.046 55 W CA -0.212 56.958 57.345 -0.293 0.000 1.215 55 W CB 1.935 31.005 29.460 -0.649 0.000 1.335 55 W HN 0.868 nan 8.180 nan 0.000 0.471 56 T N 5.212 119.287 114.554 -0.799 0.000 2.859 56 T HA 0.367 4.720 4.350 0.006 0.000 0.281 56 T C 0.948 175.161 174.700 -0.812 0.000 1.005 56 T CA -0.437 61.301 62.100 -0.603 0.000 1.025 56 T CB 1.134 69.694 68.868 -0.513 0.000 0.977 56 T HN 0.628 nan 8.240 nan 0.000 0.458 57 R N 1.992 122.312 120.500 -0.300 0.000 2.310 57 R HA 0.200 4.543 4.340 0.006 0.000 0.202 57 R C 0.532 176.748 176.300 -0.139 0.000 0.933 57 R CA -0.200 55.825 56.100 -0.125 0.000 1.054 57 R CB -0.281 30.042 30.300 0.038 0.000 0.985 57 R HN 0.547 nan 8.270 nan 0.000 0.489 58 C N 1.229 120.412 119.300 -0.194 0.000 2.595 58 C HA 0.113 4.577 4.460 0.006 0.000 0.384 58 C C 0.906 175.869 174.990 -0.044 0.000 1.289 58 C CA -0.426 58.529 59.018 -0.105 0.000 2.372 58 C CB 0.061 27.736 27.740 -0.108 0.000 2.593 58 C HN 0.682 nan 8.230 nan 0.000 0.639 59 N N 0.462 119.182 118.700 0.033 0.000 2.721 59 N HA -0.154 4.590 4.740 0.006 0.000 0.249 59 N C 0.710 176.275 175.510 0.090 0.000 1.072 59 N CA 0.931 54.042 53.050 0.102 0.000 0.710 59 N CB -1.166 37.450 38.487 0.215 0.000 0.993 59 N HN 1.375 nan 8.380 nan 0.000 0.547 60 G N -1.918 106.907 108.800 0.043 0.000 2.217 60 G HA2 0.117 4.080 3.960 0.006 0.000 0.246 60 G HA3 0.117 4.080 3.960 0.006 0.000 0.246 60 G C 0.537 175.460 174.900 0.038 0.000 0.990 60 G CA 0.312 45.442 45.100 0.050 0.000 0.627 60 G HN 1.601 nan 8.290 nan 0.000 0.522 61 G N -0.690 108.058 108.800 -0.087 0.000 3.190 61 G HA2 0.568 4.532 3.960 0.006 0.000 0.686 61 G HA3 0.568 4.532 3.960 0.006 0.000 0.686 61 G C -0.540 173.913 174.900 -0.745 0.000 1.033 61 G CA 0.604 45.465 45.100 -0.398 0.000 0.797 61 G HN 2.831 nan 8.290 nan 0.000 0.567 62 H N -1.586 116.499 119.070 -1.642 0.000 3.024 62 H HA 0.644 5.203 4.556 0.006 0.000 0.324 62 H C -0.542 174.081 175.328 -1.175 0.000 1.347 62 H CA -1.621 53.693 56.048 -1.222 0.000 1.182 62 H CB 0.139 29.649 29.762 -0.420 0.000 1.889 62 H HN 0.670 nan 8.280 nan 0.000 0.528 63 W N 1.175 122.379 121.300 -0.160 0.000 2.161 63 W HA 0.554 5.227 4.660 0.021 0.000 0.344 63 W C -0.199 176.376 176.519 0.094 0.000 1.262 63 W CA -0.477 56.913 57.345 0.075 0.000 1.270 63 W CB 0.678 30.292 29.460 0.257 0.000 1.126 63 W HN 0.438 nan 8.180 nan 0.000 0.598 64 I N 2.499 123.262 120.570 0.322 0.000 2.512 64 I HA 0.380 4.554 4.170 0.006 0.000 0.287 64 I C -0.214 175.973 176.117 0.116 0.000 1.069 64 I CA -1.205 60.200 61.300 0.175 0.000 1.056 64 I CB 1.390 39.412 38.000 0.037 0.000 1.229 64 I HN 0.436 nan 8.210 nan 0.000 0.429 65 A N 3.320 126.174 122.820 0.056 0.000 2.362 65 A HA 0.499 4.823 4.320 0.006 0.000 0.276 65 A C 0.937 178.486 177.584 -0.058 0.000 1.153 65 A CA -0.092 51.935 52.037 -0.017 0.000 0.813 65 A CB 0.190 19.157 19.000 -0.055 0.000 1.081 65 A HN 0.867 nan 8.150 nan 0.000 0.507 66 T N -0.300 114.196 114.554 -0.097 0.000 3.023 66 T HA 0.263 4.616 4.350 0.006 0.000 0.253 66 T C 0.580 175.213 174.700 -0.112 0.000 1.038 66 T CA -0.098 61.930 62.100 -0.120 0.000 0.962 66 T CB 0.097 68.864 68.868 -0.169 0.000 1.018 66 T HN 0.525 nan 8.240 nan 0.000 0.521 67 R N 0.295 120.724 120.500 -0.118 0.000 2.686 67 R HA 0.576 4.920 4.340 0.006 0.000 0.286 67 R C 1.459 177.694 176.300 -0.109 0.000 0.969 67 R CA -0.307 55.724 56.100 -0.115 0.000 0.898 67 R CB 1.278 31.499 30.300 -0.132 0.000 1.183 67 R HN 0.211 nan 8.270 nan 0.000 0.456 68 G N 1.237 109.982 108.800 -0.092 0.000 2.505 68 G HA2 -0.351 3.613 3.960 0.006 0.000 0.220 68 G HA3 -0.351 3.613 3.960 0.006 0.000 0.220 68 G C 1.062 175.902 174.900 -0.100 0.000 1.145 68 G CA 0.936 45.981 45.100 -0.091 0.000 0.761 68 G HN 0.645 nan 8.290 nan 0.000 0.571 69 Q N -0.582 119.159 119.800 -0.097 0.000 2.061 69 Q HA -0.110 4.234 4.340 0.006 0.000 0.204 69 Q C 2.564 178.512 176.000 -0.087 0.000 0.984 69 Q CA 1.317 57.073 55.803 -0.080 0.000 0.846 69 Q CB -0.177 28.519 28.738 -0.070 0.000 0.902 69 Q HN 0.425 nan 8.270 nan 0.000 0.421 70 L N 0.289 121.404 121.223 -0.181 0.000 2.056 70 L HA -0.149 4.195 4.340 0.006 0.000 0.207 70 L C 2.229 179.071 176.870 -0.046 0.000 1.078 70 L CA 1.249 55.986 54.840 -0.172 0.000 0.749 70 L CB -0.393 41.472 42.059 -0.323 0.000 0.901 70 L HN 0.281 nan 8.230 nan 0.000 0.433 71 I N -0.939 119.574 120.570 -0.096 0.000 2.179 71 I HA -0.317 3.856 4.170 0.006 0.000 0.242 71 I C 2.652 178.748 176.117 -0.035 0.000 1.088 71 I CA 1.258 62.495 61.300 -0.105 0.000 1.357 71 I CB -0.270 37.709 38.000 -0.035 0.000 1.051 71 I HN 0.189 nan 8.210 nan 0.000 0.409 72 R N 0.371 120.835 120.500 -0.060 0.000 2.073 72 R HA -0.208 4.136 4.340 0.006 0.000 0.234 72 R C 2.279 178.661 176.300 0.135 0.000 1.134 72 R CA 1.626 57.650 56.100 -0.126 0.000 0.952 72 R CB -0.384 29.706 30.300 -0.351 0.000 0.850 72 R HN 0.392 nan 8.270 nan 0.000 0.433 73 E N 0.523 120.800 120.200 0.128 0.000 2.058 73 E HA -0.220 4.133 4.350 0.006 0.000 0.194 73 E C 1.925 178.635 176.600 0.184 0.000 0.997 73 E CA 1.368 57.913 56.400 0.241 0.000 0.801 73 E CB -0.040 29.890 29.700 0.382 0.000 0.746 73 E HN 0.393 nan 8.360 nan 0.000 0.450 74 A N -0.149 122.622 122.820 -0.082 0.000 1.930 74 A HA -0.155 4.168 4.320 0.006 0.000 0.217 74 A C 1.826 179.253 177.584 -0.262 0.000 1.175 74 A CA 1.144 52.797 52.037 -0.639 0.000 0.627 74 A CB -0.730 17.413 19.000 -1.429 0.000 0.815 74 A HN 0.384 nan 8.150 nan 0.000 0.443 75 Y N 0.435 120.747 120.300 0.020 0.000 2.352 75 Y HA -0.104 4.450 4.550 0.007 0.000 0.292 75 Y C 2.340 178.387 175.900 0.245 0.000 1.136 75 Y CA 1.399 59.596 58.100 0.162 0.000 1.227 75 Y CB -0.295 38.301 38.460 0.226 0.000 0.991 75 Y HN 0.477 nan 8.280 nan 0.000 0.545 76 E N -0.778 119.660 120.200 0.397 0.000 2.112 76 E HA -0.137 4.217 4.350 0.006 0.000 0.190 76 E C 0.440 177.191 176.600 0.252 0.000 0.979 76 E CA 0.887 57.469 56.400 0.305 0.000 0.814 76 E CB 0.044 29.905 29.700 0.269 0.000 0.762 76 E HN 0.131 nan 8.360 nan 0.000 0.460 77 D N 0.213 120.761 120.400 0.248 0.000 2.563 77 D HA -0.022 4.622 4.640 0.006 0.000 0.222 77 D C 0.330 176.731 176.300 0.169 0.000 1.145 77 D CA -0.402 53.690 54.000 0.153 0.000 1.001 77 D CB -0.124 40.857 40.800 0.301 0.000 1.049 77 D HN 0.188 nan 8.370 nan 0.000 0.515 78 Y N 0.999 121.399 120.300 0.167 0.000 2.571 78 Y HA 0.100 4.654 4.550 0.005 0.000 0.294 78 Y C 1.797 177.709 175.900 0.020 0.000 1.141 78 Y CA 0.310 58.492 58.100 0.137 0.000 1.308 78 Y CB -0.336 38.211 38.460 0.146 0.000 1.002 78 Y HN 0.066 nan 8.280 nan 0.000 0.551 79 R N -0.198 120.094 120.500 -0.347 0.000 2.092 79 R HA -0.084 4.259 4.340 0.006 0.000 0.231 79 R C 1.411 177.426 176.300 -0.473 0.000 1.119 79 R CA 1.911 57.788 56.100 -0.372 0.000 0.970 79 R CB -0.419 29.561 30.300 -0.533 0.000 0.864 79 R HN 0.551 nan 8.270 nan 0.000 0.440 80 H N -1.847 116.973 119.070 -0.417 0.000 2.486 80 H HA 0.110 4.669 4.556 0.006 0.000 0.287 80 H C -0.249 174.664 175.328 -0.692 0.000 1.010 80 H CA 0.401 56.007 56.048 -0.737 0.000 1.324 80 H CB 0.452 29.384 29.762 -1.383 0.000 1.446 80 H HN -0.038 nan 8.280 nan 0.000 0.537 81 F N 0.918 120.856 119.950 -0.019 0.000 2.359 81 F HA 0.306 4.836 4.527 0.004 0.000 0.370 81 F C 0.158 175.987 175.800 0.050 0.000 1.077 81 F CA -0.743 57.248 58.000 -0.014 0.000 1.136 81 F CB 1.253 40.203 39.000 -0.084 0.000 1.387 81 F HN -0.118 nan 8.300 nan 0.000 0.468 82 S N 0.848 116.652 115.700 0.173 0.000 2.586 82 S HA 0.279 4.753 4.470 0.006 0.000 0.274 82 S C 1.095 175.768 174.600 0.122 0.000 1.281 82 S CA -0.298 57.992 58.200 0.151 0.000 1.035 82 S CB 0.927 64.183 63.200 0.093 0.000 0.962 82 S HN 0.608 nan 8.310 nan 0.000 0.512 83 S N 2.762 118.525 115.700 0.105 0.000 2.593 83 S HA 0.135 4.609 4.470 0.006 0.000 0.217 83 S C 1.033 175.638 174.600 0.008 0.000 0.966 83 S CA -0.071 58.136 58.200 0.012 0.000 0.914 83 S CB -0.315 62.832 63.200 -0.089 0.000 0.776 83 S HN 0.825 nan 8.310 nan 0.000 0.523 84 E N 0.246 120.472 120.200 0.044 0.000 2.153 84 E HA -0.085 4.269 4.350 0.006 0.000 0.194 84 E C 0.377 176.981 176.600 0.006 0.000 0.988 84 E CA 0.830 57.253 56.400 0.038 0.000 0.811 84 E CB 0.018 29.746 29.700 0.045 0.000 0.746 84 E HN 0.572 nan 8.360 nan 0.000 0.466 85 C N 1.525 120.818 119.300 -0.012 0.000 3.188 85 C HA 0.318 4.781 4.460 0.006 0.000 0.230 85 C C -2.135 172.816 174.990 -0.064 0.000 1.239 85 C CA -1.487 57.505 59.018 -0.043 0.000 1.494 85 C CB 0.452 28.191 27.740 -0.001 0.000 1.798 85 C HN 0.152 nan 8.230 nan 0.000 0.458 86 P HA 0.224 nan 4.420 nan 0.000 0.267 86 P C -0.140 177.197 177.300 0.062 0.000 1.289 86 P CA 0.233 63.264 63.100 -0.114 0.000 0.866 86 P CB 0.302 31.838 31.700 -0.274 0.000 1.309 87 F N 0.277 120.018 119.950 -0.349 0.000 2.522 87 F HA 0.460 4.990 4.527 0.004 0.000 0.324 87 F C 0.765 176.454 175.800 -0.185 0.000 1.077 87 F CA -2.124 55.715 58.000 -0.268 0.000 0.944 87 F CB 1.207 40.006 39.000 -0.335 0.000 1.175 87 F HN -0.341 nan 8.300 nan 0.000 0.468 88 I N 5.128 125.688 120.570 -0.018 0.000 2.392 88 I HA 0.344 4.518 4.170 0.006 0.000 0.295 88 I C -2.034 174.164 176.117 0.134 0.000 0.985 88 I CA -1.891 59.381 61.300 -0.046 0.000 1.221 88 I CB 1.909 39.725 38.000 -0.307 0.000 1.366 88 I HN 0.362 nan 8.210 nan 0.000 0.467 89 P HA 0.167 nan 4.420 nan 0.000 0.277 89 P C 0.280 177.596 177.300 0.028 0.000 1.271 89 P CA -0.497 62.641 63.100 0.063 0.000 0.795 89 P CB 0.949 32.685 31.700 0.060 0.000 1.101 90 R N 0.641 121.157 120.500 0.026 0.000 2.091 90 R HA -0.167 4.176 4.340 0.006 0.000 0.238 90 R C 2.154 178.453 176.300 -0.002 0.000 1.136 90 R CA 1.922 58.032 56.100 0.018 0.000 0.959 90 R CB -0.310 30.015 30.300 0.041 0.000 0.856 90 R HN 0.548 nan 8.270 nan 0.000 0.437 91 E N 0.200 120.405 120.200 0.009 0.000 2.110 91 E HA -0.201 4.153 4.350 0.006 0.000 0.193 91 E C 1.730 178.310 176.600 -0.033 0.000 0.988 91 E CA 1.409 57.814 56.400 0.008 0.000 0.804 91 E CB -0.336 29.383 29.700 0.031 0.000 0.745 91 E HN 0.438 nan 8.360 nan 0.000 0.458 92 A N 1.939 124.720 122.820 -0.065 0.000 1.873 92 A HA 0.029 4.352 4.320 0.006 0.000 0.215 92 A C 2.611 179.889 177.584 -0.511 0.000 1.186 92 A CA 1.740 53.594 52.037 -0.305 0.000 0.616 92 A CB -1.272 17.658 19.000 -0.116 0.000 0.823 92 A HN 0.415 nan 8.150 nan 0.000 0.442 93 G N -0.457 108.208 108.800 -0.225 0.000 2.422 93 G HA2 -0.212 3.752 3.960 0.006 0.000 0.218 93 G HA3 -0.212 3.752 3.960 0.006 0.000 0.218 93 G C 1.427 176.230 174.900 -0.162 0.000 1.146 93 G CA 1.039 46.017 45.100 -0.204 0.000 0.769 93 G HN 0.658 nan 8.290 nan 0.000 0.547 94 E N 0.405 120.543 120.200 -0.104 0.000 2.072 94 E HA 0.001 4.355 4.350 0.006 0.000 0.191 94 E C 2.896 179.462 176.600 -0.056 0.000 0.985 94 E CA 0.756 57.126 56.400 -0.052 0.000 0.801 94 E CB -0.154 29.537 29.700 -0.015 0.000 0.750 94 E HN 0.411 nan 8.360 nan 0.000 0.452 95 A N 0.796 123.568 122.820 -0.080 0.000 2.014 95 A HA -0.134 4.190 4.320 0.006 0.000 0.218 95 A C 0.847 178.390 177.584 -0.069 0.000 1.163 95 A CA 0.291 52.320 52.037 -0.014 0.000 0.652 95 A CB -0.527 18.557 19.000 0.139 0.000 0.808 95 A HN 0.344 nan 8.150 nan 0.000 0.449 96 Y N 2.091 122.117 120.300 -0.457 0.000 2.677 96 Y HA 0.175 4.728 4.550 0.006 0.000 0.335 96 Y C 0.329 176.020 175.900 -0.349 0.000 1.162 96 Y CA 0.219 57.961 58.100 -0.595 0.000 1.483 96 Y CB 0.505 38.391 38.460 -0.957 0.000 1.209 96 Y HN 0.450 nan 8.280 nan 0.000 0.528 97 D N 4.352 124.453 120.400 -0.499 0.000 2.636 97 D HA 0.025 4.668 4.640 0.006 0.000 0.270 97 D C -0.661 175.566 176.300 -0.122 0.000 1.430 97 D CA -0.343 53.553 54.000 -0.173 0.000 0.796 97 D CB -0.798 39.978 40.800 -0.040 0.000 1.117 97 D HN 0.153 nan 8.370 nan 0.000 0.480 98 F N 1.214 120.920 119.950 -0.408 0.000 2.545 98 F HA 0.320 4.852 4.527 0.008 0.000 0.348 98 F C 1.215 176.959 175.800 -0.093 0.000 1.163 98 F CA -0.731 57.118 58.000 -0.252 0.000 1.331 98 F CB 0.405 39.171 39.000 -0.390 0.000 1.138 98 F HN -0.113 nan 8.300 nan 0.000 0.602 99 I N 3.756 124.389 120.570 0.104 0.000 2.433 99 I HA 0.225 4.398 4.170 0.006 0.000 0.292 99 I C -1.895 174.230 176.117 0.014 0.000 1.001 99 I CA -1.736 59.526 61.300 -0.063 0.000 1.119 99 I CB 2.418 40.197 38.000 -0.369 0.000 1.289 99 I HN 0.338 nan 8.210 nan 0.000 0.438 100 P HA 0.038 nan 4.420 nan 0.000 0.255 100 P C 1.151 178.612 177.300 0.268 0.000 1.248 100 P CA 0.291 63.458 63.100 0.112 0.000 0.807 100 P CB 0.086 31.878 31.700 0.154 0.000 1.150 101 T N -2.849 111.893 114.554 0.313 0.000 2.962 101 T HA -0.110 4.244 4.350 0.006 0.000 0.270 101 T C 1.684 176.519 174.700 0.225 0.000 1.088 101 T CA 1.422 63.713 62.100 0.319 0.000 1.127 101 T CB -0.999 68.099 68.868 0.383 0.000 0.883 101 T HN 0.190 nan 8.240 nan 0.000 0.493 102 S N 0.125 116.002 115.700 0.295 0.000 2.631 102 S HA 0.375 4.849 4.470 0.006 0.000 0.217 102 S C 0.415 175.097 174.600 0.136 0.000 0.958 102 S CA -0.654 57.669 58.200 0.204 0.000 0.920 102 S CB -0.654 62.683 63.200 0.229 0.000 0.776 102 S HN 0.449 nan 8.310 nan 0.000 0.517 103 M N 2.016 121.727 119.600 0.184 0.000 2.508 103 M HA 0.483 4.966 4.480 0.006 0.000 0.327 103 M C -0.976 175.460 176.300 0.228 0.000 1.160 103 M CA -0.664 54.734 55.300 0.164 0.000 0.980 103 M CB 1.510 34.187 32.600 0.128 0.000 1.693 103 M HN 0.022 nan 8.290 nan 0.000 0.452 104 D N 2.187 122.671 120.400 0.140 0.000 2.277 104 D HA 0.424 5.068 4.640 0.006 0.000 0.250 104 D C -2.428 173.819 176.300 -0.087 0.000 1.032 104 D CA -1.247 52.799 54.000 0.077 0.000 0.947 104 D CB 0.903 41.768 40.800 0.108 0.000 1.159 104 D HN 0.160 nan 8.370 nan 0.000 0.460 105 P HA 0.044 nan 4.420 nan 0.000 0.268 105 P C -1.692 175.504 177.300 -0.173 0.000 1.208 105 P CA -0.708 62.164 63.100 -0.379 0.000 0.777 105 P CB 0.207 31.426 31.700 -0.802 0.000 0.875 106 P HA -0.074 nan 4.420 nan 0.000 0.224 106 P C 1.245 178.527 177.300 -0.030 0.000 1.157 106 P CA 1.069 64.136 63.100 -0.055 0.000 0.799 106 P CB 0.127 31.822 31.700 -0.008 0.000 0.809 107 E N 0.524 120.735 120.200 0.018 0.000 2.204 107 E HA -0.219 4.135 4.350 0.006 0.000 0.195 107 E C 2.260 178.959 176.600 0.164 0.000 0.990 107 E CA 0.632 57.084 56.400 0.085 0.000 0.821 107 E CB -0.280 29.497 29.700 0.129 0.000 0.750 107 E HN 0.138 nan 8.360 nan 0.000 0.477 108 Q N 0.699 120.562 119.800 0.105 0.000 2.135 108 Q HA -0.232 4.112 4.340 0.006 0.000 0.204 108 Q C 2.108 178.185 176.000 0.127 0.000 0.981 108 Q CA 1.390 57.276 55.803 0.138 0.000 0.856 108 Q CB -0.014 28.697 28.738 -0.045 0.000 0.902 108 Q HN 0.296 nan 8.270 nan 0.000 0.425 109 R N 0.206 120.702 120.500 -0.007 0.000 2.092 109 R HA -0.163 4.181 4.340 0.006 0.000 0.231 109 R C 2.513 178.783 176.300 -0.050 0.000 1.119 109 R CA 1.666 57.735 56.100 -0.051 0.000 0.970 109 R CB -0.263 29.987 30.300 -0.083 0.000 0.864 109 R HN 0.561 nan 8.270 nan 0.000 0.440 110 Q N -0.353 119.375 119.800 -0.120 0.000 2.234 110 Q HA -0.150 4.193 4.340 0.006 0.000 0.206 110 Q C 1.322 177.154 176.000 -0.280 0.000 0.980 110 Q CA 1.470 57.124 55.803 -0.249 0.000 0.869 110 Q CB -0.312 28.185 28.738 -0.402 0.000 0.912 110 Q HN 0.298 nan 8.270 nan 0.000 0.436 111 F N 1.054 120.993 119.950 -0.019 0.000 2.558 111 F HA 0.151 4.682 4.527 0.007 0.000 0.298 111 F C 2.292 178.087 175.800 -0.008 0.000 1.119 111 F CA 0.396 58.392 58.000 -0.006 0.000 1.451 111 F CB 0.017 39.024 39.000 0.011 0.000 1.091 111 F HN -0.045 nan 8.300 nan 0.000 0.563 112 R N 0.218 120.792 120.500 0.123 0.000 2.096 112 R HA -0.111 4.233 4.340 0.006 0.000 0.235 112 R C 2.461 178.784 176.300 0.039 0.000 1.127 112 R CA 1.175 57.314 56.100 0.065 0.000 0.968 112 R CB -0.681 29.627 30.300 0.013 0.000 0.861 112 R HN 0.272 nan 8.270 nan 0.000 0.440 113 A N 1.136 123.963 122.820 0.011 0.000 1.933 113 A HA -0.157 4.167 4.320 0.006 0.000 0.218 113 A C 2.049 179.641 177.584 0.013 0.000 1.175 113 A CA 1.040 53.077 52.037 -0.000 0.000 0.628 113 A CB -0.385 18.599 19.000 -0.025 0.000 0.814 113 A HN 0.227 nan 8.150 nan 0.000 0.444 114 L N -0.302 120.937 121.223 0.027 0.000 2.056 114 L HA 0.000 4.344 4.340 0.006 0.000 0.207 114 L C 2.659 179.560 176.870 0.051 0.000 1.078 114 L CA 2.106 56.970 54.840 0.040 0.000 0.749 114 L CB -0.822 41.277 42.059 0.066 0.000 0.901 114 L HN 0.326 nan 8.230 nan 0.000 0.433 115 A N -0.598 122.264 122.820 0.070 0.000 1.933 115 A HA -0.224 4.099 4.320 0.006 0.000 0.218 115 A C 2.143 179.753 177.584 0.045 0.000 1.175 115 A CA 1.753 53.828 52.037 0.062 0.000 0.628 115 A CB -0.812 18.231 19.000 0.071 0.000 0.814 115 A HN 0.592 nan 8.150 nan 0.000 0.444 116 N N -0.146 118.576 118.700 0.037 0.000 2.223 116 N HA -0.152 4.592 4.740 0.006 0.000 0.185 116 N C 1.793 177.318 175.510 0.024 0.000 1.016 116 N CA 1.278 54.346 53.050 0.031 0.000 0.863 116 N CB -0.312 38.190 38.487 0.024 0.000 0.983 116 N HN 0.653 nan 8.380 nan 0.000 0.429 117 Q N -0.102 119.709 119.800 0.018 0.000 2.291 117 Q HA -0.062 4.282 4.340 0.006 0.000 0.205 117 Q C 1.826 177.831 176.000 0.007 0.000 0.970 117 Q CA 1.043 56.851 55.803 0.008 0.000 0.876 117 Q CB 0.317 29.058 28.738 0.005 0.000 0.935 117 Q HN 0.390 nan 8.270 nan 0.000 0.455 118 V N -3.760 116.163 119.914 0.016 0.000 3.523 118 V HA 0.093 4.216 4.120 0.006 0.000 0.255 118 V C 1.462 177.567 176.094 0.019 0.000 1.226 118 V CA 0.454 62.760 62.300 0.009 0.000 1.092 118 V CB 0.647 32.475 31.823 0.009 0.000 0.817 118 V HN 0.176 nan 8.190 nan 0.000 0.458 119 V N -2.103 117.833 119.914 0.037 0.000 3.398 119 V HA 0.728 4.852 4.120 0.006 0.000 0.298 119 V C 1.045 177.168 176.094 0.048 0.000 1.496 119 V CA 0.381 62.709 62.300 0.047 0.000 1.044 119 V CB -0.448 31.416 31.823 0.069 0.000 0.880 119 V HN 0.456 nan 8.190 nan 0.000 0.443 120 G N -0.240 108.591 108.800 0.051 0.000 2.535 120 G HA2 0.365 4.329 3.960 0.006 0.000 0.282 120 G HA3 0.365 4.329 3.960 0.006 0.000 0.282 120 G C 0.499 175.436 174.900 0.063 0.000 1.350 120 G CA 0.078 45.230 45.100 0.087 0.000 1.039 120 G HN 0.131 nan 8.290 nan 0.000 0.509 121 M N 0.488 120.102 119.600 0.024 0.000 2.080 121 M HA -0.007 4.477 4.480 0.006 0.000 0.260 121 M C -0.296 175.979 176.300 -0.042 0.000 1.068 121 M CA 1.769 57.026 55.300 -0.071 0.000 1.109 121 M CB -0.986 31.463 32.600 -0.250 0.000 1.342 121 M HN 0.293 nan 8.290 nan 0.000 0.405 122 P HA -0.128 nan 4.420 nan 0.000 0.217 122 P C 1.697 178.988 177.300 -0.014 0.000 1.148 122 P CA 1.243 64.328 63.100 -0.025 0.000 0.828 122 P CB -0.171 31.515 31.700 -0.022 0.000 0.783 123 V N -0.966 118.944 119.914 -0.006 0.000 2.548 123 V HA -0.159 3.965 4.120 0.006 0.000 0.249 123 V C 2.386 178.479 176.094 -0.001 0.000 1.055 123 V CA 1.335 63.632 62.300 -0.005 0.000 1.065 123 V CB -0.937 30.884 31.823 -0.004 0.000 0.681 123 V HN -0.027 nan 8.190 nan 0.000 0.462 124 V N 0.269 120.188 119.914 0.008 0.000 2.216 124 V HA -0.295 3.828 4.120 0.006 0.000 0.243 124 V C 2.276 178.375 176.094 0.009 0.000 1.044 124 V CA 2.368 64.677 62.300 0.015 0.000 0.995 124 V CB -0.881 30.959 31.823 0.028 0.000 0.633 124 V HN 0.487 nan 8.190 nan 0.000 0.446 125 D N -0.024 120.376 120.400 -0.001 0.000 2.347 125 D HA -0.256 4.388 4.640 0.006 0.000 0.189 125 D C 2.150 178.452 176.300 0.003 0.000 1.020 125 D CA 1.983 55.983 54.000 -0.001 0.000 0.875 125 D CB -0.301 40.493 40.800 -0.011 0.000 0.928 125 D HN 0.476 nan 8.370 nan 0.000 0.454 126 K N -0.153 120.246 120.400 -0.001 0.000 1.985 126 K HA -0.030 4.294 4.320 0.006 0.000 0.210 126 K C 2.359 178.959 176.600 0.001 0.000 1.047 126 K CA 0.639 56.924 56.287 -0.002 0.000 0.932 126 K CB -0.421 32.074 32.500 -0.009 0.000 0.716 126 K HN 0.177 nan 8.250 nan 0.000 0.439 127 L N 1.403 122.625 121.223 -0.001 0.000 2.447 127 L HA -0.181 4.162 4.340 0.006 0.000 0.225 127 L C 2.340 179.223 176.870 0.021 0.000 1.148 127 L CA 0.579 55.420 54.840 0.002 0.000 0.808 127 L CB -0.374 41.680 42.059 -0.008 0.000 0.928 127 L HN 0.231 nan 8.230 nan 0.000 0.448 128 E N 0.992 121.209 120.200 0.028 0.000 2.070 128 E HA -0.246 4.108 4.350 0.006 0.000 0.197 128 E C 1.852 178.486 176.600 0.056 0.000 1.004 128 E CA 1.717 58.145 56.400 0.046 0.000 0.805 128 E CB -0.055 29.669 29.700 0.040 0.000 0.744 128 E HN 0.373 nan 8.360 nan 0.000 0.451 129 N N 0.096 118.821 118.700 0.041 0.000 2.120 129 N HA -0.125 4.619 4.740 0.006 0.000 0.188 129 N C 1.820 177.363 175.510 0.055 0.000 1.024 129 N CA 1.263 54.340 53.050 0.044 0.000 0.852 129 N CB -0.274 38.231 38.487 0.030 0.000 1.003 129 N HN 0.184 nan 8.380 nan 0.000 0.424 130 R N 0.271 120.799 120.500 0.047 0.000 2.092 130 R HA 0.119 4.463 4.340 0.006 0.000 0.231 130 R C 2.217 178.571 176.300 0.090 0.000 1.119 130 R CA 0.603 56.734 56.100 0.051 0.000 0.970 130 R CB -0.194 30.120 30.300 0.024 0.000 0.864 130 R HN 0.241 nan 8.270 nan 0.000 0.440 131 I N 0.496 121.127 120.570 0.101 0.000 2.142 131 I HA -0.322 3.852 4.170 0.006 0.000 0.240 131 I C 2.619 178.913 176.117 0.295 0.000 1.078 131 I CA 1.331 62.746 61.300 0.191 0.000 1.343 131 I CB -0.278 37.815 38.000 0.155 0.000 1.046 131 I HN 0.147 nan 8.210 nan 0.000 0.405 132 Q N 1.332 121.243 119.800 0.186 0.000 2.061 132 Q HA -0.293 4.051 4.340 0.006 0.000 0.204 132 Q C 2.056 178.131 176.000 0.125 0.000 0.984 132 Q CA 2.261 58.152 55.803 0.146 0.000 0.846 132 Q CB -0.298 28.497 28.738 0.096 0.000 0.902 132 Q HN 0.502 nan 8.270 nan 0.000 0.421 133 E N -0.815 119.450 120.200 0.108 0.000 2.085 133 E HA -0.219 4.134 4.350 0.006 0.000 0.194 133 E C 1.875 178.537 176.600 0.105 0.000 0.994 133 E CA 1.312 57.763 56.400 0.085 0.000 0.801 133 E CB -0.243 29.496 29.700 0.064 0.000 0.743 133 E HN 0.415 nan 8.360 nan 0.000 0.453 134 L N 0.844 122.161 121.223 0.157 0.000 2.056 134 L HA -0.015 4.328 4.340 0.006 0.000 0.207 134 L C 2.303 179.284 176.870 0.185 0.000 1.078 134 L CA 2.069 57.019 54.840 0.184 0.000 0.749 134 L CB -0.743 41.457 42.059 0.236 0.000 0.901 134 L HN 0.201 nan 8.230 nan 0.000 0.433 135 A N -1.102 121.822 122.820 0.174 0.000 1.883 135 A HA -0.259 4.065 4.320 0.006 0.000 0.217 135 A C 2.405 180.025 177.584 0.060 0.000 1.186 135 A CA 1.986 53.995 52.037 -0.047 0.000 0.624 135 A CB -1.522 17.351 19.000 -0.213 0.000 0.822 135 A HN 0.619 nan 8.150 nan 0.000 0.444 136 C N -0.092 119.235 119.300 0.046 0.000 2.432 136 C HA -0.103 4.361 4.460 0.006 0.000 0.277 136 C C 3.487 178.490 174.990 0.021 0.000 1.249 136 C CA 1.513 60.541 59.018 0.017 0.000 1.725 136 C CB -1.288 26.462 27.740 0.016 0.000 2.028 136 C HN 0.814 nan 8.230 nan 0.000 0.477 137 S N 1.021 116.749 115.700 0.047 0.000 2.356 137 S HA -0.105 4.369 4.470 0.006 0.000 0.223 137 S C 1.752 176.386 174.600 0.057 0.000 1.032 137 S CA 1.454 59.680 58.200 0.044 0.000 1.005 137 S CB -0.792 62.437 63.200 0.050 0.000 0.867 137 S HN 0.624 nan 8.310 nan 0.000 0.449 138 L N 0.709 121.991 121.223 0.097 0.000 2.046 138 L HA -0.036 4.308 4.340 0.006 0.000 0.208 138 L C 2.673 179.626 176.870 0.138 0.000 1.077 138 L CA 1.471 56.397 54.840 0.142 0.000 0.747 138 L CB -0.596 41.581 42.059 0.198 0.000 0.896 138 L HN 0.330 nan 8.230 nan 0.000 0.432 139 I N -0.505 120.118 120.570 0.089 0.000 2.252 139 I HA -0.246 3.928 4.170 0.006 0.000 0.245 139 I C 2.602 178.618 176.117 -0.168 0.000 1.102 139 I CA 0.973 62.197 61.300 -0.126 0.000 1.385 139 I CB -0.238 37.601 38.000 -0.267 0.000 1.064 139 I HN 0.230 nan 8.210 nan 0.000 0.414 140 E N 1.329 121.473 120.200 -0.094 0.000 2.118 140 E HA -0.224 4.129 4.350 0.006 0.000 0.195 140 E C 2.217 178.803 176.600 -0.024 0.000 0.992 140 E CA 1.914 58.270 56.400 -0.072 0.000 0.804 140 E CB -0.235 29.440 29.700 -0.042 0.000 0.741 140 E HN 0.505 nan 8.360 nan 0.000 0.458 141 S N -0.385 115.321 115.700 0.010 0.000 2.382 141 S HA -0.119 4.355 4.470 0.006 0.000 0.228 141 S C 2.068 176.705 174.600 0.063 0.000 1.027 141 S CA 1.191 59.413 58.200 0.037 0.000 0.991 141 S CB -0.504 62.726 63.200 0.050 0.000 0.823 141 S HN 0.351 nan 8.310 nan 0.000 0.469 142 L N 0.776 122.047 121.223 0.080 0.000 2.179 142 L HA 0.143 4.487 4.340 0.006 0.000 0.208 142 L C 3.036 180.067 176.870 0.269 0.000 1.096 142 L CA 0.885 55.832 54.840 0.178 0.000 0.779 142 L CB -0.545 41.655 42.059 0.235 0.000 0.922 142 L HN 0.308 nan 8.230 nan 0.000 0.443 143 R N 0.977 121.535 120.500 0.095 0.000 2.133 143 R HA -0.197 4.147 4.340 0.006 0.000 0.245 143 R C -0.597 175.894 176.300 0.317 0.000 1.137 143 R CA 2.280 58.449 56.100 0.115 0.000 0.947 143 R CB -1.255 28.981 30.300 -0.107 0.000 0.865 143 R HN 0.259 nan 8.270 nan 0.000 0.437 144 P HA -0.062 nan 4.420 nan 0.000 0.233 144 P C 0.447 177.783 177.300 0.061 0.000 1.167 144 P CA 1.089 64.255 63.100 0.110 0.000 0.770 144 P CB -0.008 31.723 31.700 0.052 0.000 0.837 145 Q N -0.520 119.310 119.800 0.051 0.000 2.230 145 Q HA 0.072 4.416 4.340 0.006 0.000 0.202 145 Q C 1.533 177.344 176.000 -0.315 0.000 0.963 145 Q CA 0.936 56.687 55.803 -0.086 0.000 0.866 145 Q CB -0.517 28.186 28.738 -0.059 0.000 0.931 145 Q HN 0.262 nan 8.270 nan 0.000 0.452 146 G N 1.503 109.931 108.800 -0.620 0.000 2.155 146 G HA2 -0.315 3.649 3.960 0.006 0.000 0.257 146 G HA3 -0.315 3.649 3.960 0.006 0.000 0.257 146 G C -0.111 173.855 174.900 -1.557 0.000 0.983 146 G CA 0.825 45.118 45.100 -1.344 0.000 0.676 146 G HN 0.460 nan 8.290 nan 0.000 0.528 147 Q N -1.837 117.105 119.800 -1.430 0.000 2.647 147 Q HA 0.631 4.975 4.340 0.006 0.000 0.283 147 Q C -0.383 175.426 176.000 -0.318 0.000 0.943 147 Q CA -0.765 54.540 55.803 -0.831 0.000 0.813 147 Q CB 1.453 29.971 28.738 -0.366 0.000 1.477 147 Q HN 1.396 nan 8.270 nan 0.000 0.393 148 C N -0.896 118.440 119.300 0.060 0.000 3.311 148 C HA 0.653 5.116 4.460 0.006 0.000 0.325 148 C C -1.440 173.680 174.990 0.217 0.000 1.352 148 C CA -0.870 58.289 59.018 0.234 0.000 1.308 148 C CB 0.922 28.954 27.740 0.486 0.000 1.619 148 C HN 1.027 nan 8.230 nan 0.000 0.469 149 N N 0.854 119.660 118.700 0.176 0.000 2.645 149 N HA 0.347 5.091 4.740 0.006 0.000 0.233 149 N C 0.184 175.804 175.510 0.184 0.000 1.058 149 N CA -0.476 52.666 53.050 0.152 0.000 0.942 149 N CB 0.529 39.069 38.487 0.089 0.000 1.210 149 N HN 0.645 nan 8.380 nan 0.000 0.512 150 F N 2.204 122.201 119.950 0.079 0.000 2.161 150 F HA -0.251 4.279 4.527 0.006 0.000 0.300 150 F C 2.560 178.390 175.800 0.051 0.000 1.089 150 F CA 1.666 59.699 58.000 0.054 0.000 1.282 150 F CB -0.221 38.734 39.000 -0.075 0.000 1.010 150 F HN 0.423 nan 8.300 nan 0.000 0.485 151 T N -1.221 113.370 114.554 0.062 0.000 2.684 151 T HA -0.276 4.078 4.350 0.006 0.000 0.267 151 T C 1.634 176.281 174.700 -0.089 0.000 1.036 151 T CA 1.621 63.698 62.100 -0.038 0.000 1.148 151 T CB -0.860 68.012 68.868 0.008 0.000 0.863 151 T HN 0.662 nan 8.240 nan 0.000 0.436 152 E N 0.712 120.891 120.200 -0.035 0.000 2.318 152 E HA 0.005 4.358 4.350 0.006 0.000 0.193 152 E C 1.231 177.812 176.600 -0.031 0.000 0.998 152 E CA 0.673 57.056 56.400 -0.028 0.000 0.859 152 E CB -0.051 29.651 29.700 0.003 0.000 0.812 152 E HN 0.397 nan 8.360 nan 0.000 0.492 153 D N -0.717 119.668 120.400 -0.024 0.000 2.327 153 D HA 0.013 4.657 4.640 0.006 0.000 0.205 153 D C 0.634 176.949 176.300 0.023 0.000 0.989 153 D CA 0.711 54.729 54.000 0.030 0.000 0.873 153 D CB 0.293 41.164 40.800 0.119 0.000 0.955 153 D HN 0.278 nan 8.370 nan 0.000 0.515 154 Y N -0.285 119.821 120.300 -0.323 0.000 3.006 154 Y HA 0.327 4.881 4.550 0.006 0.000 0.236 154 Y C 1.935 177.600 175.900 -0.392 0.000 1.088 154 Y CA 0.567 58.442 58.100 -0.375 0.000 1.307 154 Y CB -0.145 37.984 38.460 -0.551 0.000 1.445 154 Y HN -0.147 nan 8.280 nan 0.000 0.433 155 A N 0.883 123.383 122.820 -0.533 0.000 1.940 155 A HA -0.174 4.150 4.320 0.006 0.000 0.219 155 A C 1.794 179.302 177.584 -0.128 0.000 1.176 155 A CA 2.294 54.183 52.037 -0.246 0.000 0.631 155 A CB -0.566 18.321 19.000 -0.189 0.000 0.814 155 A HN 0.675 nan 8.150 nan 0.000 0.446 156 E N -0.725 119.389 120.200 -0.144 0.000 2.014 156 E HA -0.085 4.269 4.350 0.006 0.000 0.190 156 E C -0.601 175.939 176.600 -0.100 0.000 0.980 156 E CA 0.934 57.278 56.400 -0.093 0.000 0.807 156 E CB -0.628 29.031 29.700 -0.068 0.000 0.770 156 E HN 0.471 nan 8.360 nan 0.000 0.451 157 P HA -0.172 nan 4.420 nan 0.000 0.220 157 P C 1.252 178.494 177.300 -0.097 0.000 1.148 157 P CA 1.052 64.101 63.100 -0.086 0.000 0.803 157 P CB -0.042 31.619 31.700 -0.065 0.000 0.782 158 F N 2.942 122.662 119.950 -0.383 0.000 2.039 158 F HA -0.021 4.509 4.527 0.006 0.000 0.294 158 F C -0.935 174.756 175.800 -0.181 0.000 1.130 158 F CA 1.528 59.287 58.000 -0.402 0.000 1.189 158 F CB -1.922 36.550 39.000 -0.881 0.000 0.983 158 F HN -0.040 nan 8.300 nan 0.000 0.471 159 P HA -0.075 nan 4.420 nan 0.000 0.219 159 P C 2.104 179.297 177.300 -0.178 0.000 1.150 159 P CA 1.771 64.639 63.100 -0.387 0.000 0.814 159 P CB -0.133 31.465 31.700 -0.172 0.000 0.787 160 I N -0.618 119.887 120.570 -0.108 0.000 2.252 160 I HA -0.179 3.994 4.170 0.006 0.000 0.245 160 I C 2.541 178.663 176.117 0.009 0.000 1.102 160 I CA 1.313 62.601 61.300 -0.021 0.000 1.385 160 I CB -0.383 37.601 38.000 -0.028 0.000 1.064 160 I HN -0.159 nan 8.210 nan 0.000 0.414 161 R N 0.600 121.073 120.500 -0.045 0.000 2.115 161 R HA -0.079 4.265 4.340 0.006 0.000 0.230 161 R C 2.288 178.557 176.300 -0.052 0.000 1.111 161 R CA 1.209 57.290 56.100 -0.032 0.000 0.976 161 R CB -0.271 30.013 30.300 -0.027 0.000 0.870 161 R HN 0.343 nan 8.270 nan 0.000 0.445 162 I N -0.146 120.357 120.570 -0.112 0.000 2.226 162 I HA -0.284 3.889 4.170 0.006 0.000 0.245 162 I C 2.110 178.189 176.117 -0.064 0.000 1.100 162 I CA 1.210 62.438 61.300 -0.120 0.000 1.374 162 I CB -0.231 37.627 38.000 -0.235 0.000 1.057 162 I HN 0.079 nan 8.210 nan 0.000 0.413 163 F N 1.181 121.057 119.950 -0.124 0.000 2.134 163 F HA -0.243 4.289 4.527 0.007 0.000 0.299 163 F C 2.485 178.252 175.800 -0.055 0.000 1.097 163 F CA 1.587 59.537 58.000 -0.084 0.000 1.264 163 F CB -0.099 38.852 39.000 -0.082 0.000 1.001 163 F HN -0.073 nan 8.300 nan 0.000 0.479 164 M N -0.362 119.224 119.600 -0.023 0.000 2.159 164 M HA -0.134 4.349 4.480 0.006 0.000 0.263 164 M C 2.277 178.488 176.300 -0.148 0.000 1.063 164 M CA 1.177 56.436 55.300 -0.069 0.000 1.110 164 M CB -1.503 31.118 32.600 0.036 0.000 1.374 164 M HN 0.370 nan 8.290 nan 0.000 0.411 165 L N 1.674 122.822 121.223 -0.126 0.000 1.994 165 L HA -0.181 4.162 4.340 0.006 0.000 0.208 165 L C 2.263 179.032 176.870 -0.170 0.000 1.071 165 L CA 1.729 56.500 54.840 -0.115 0.000 0.745 165 L CB -0.979 41.032 42.059 -0.080 0.000 0.892 165 L HN 0.360 nan 8.230 nan 0.000 0.431 166 L N -1.204 119.872 121.223 -0.245 0.000 2.201 166 L HA 0.136 4.480 4.340 0.006 0.000 0.212 166 L C 2.170 178.835 176.870 -0.342 0.000 1.105 166 L CA 1.838 56.519 54.840 -0.265 0.000 0.775 166 L CB -1.580 40.331 42.059 -0.248 0.000 0.913 166 L HN 0.161 nan 8.230 nan 0.000 0.440 167 A N -0.159 122.358 122.820 -0.504 0.000 2.275 167 A HA 0.474 4.798 4.320 0.006 0.000 0.212 167 A C 1.766 179.239 177.584 -0.186 0.000 1.201 167 A CA 0.357 52.150 52.037 -0.405 0.000 0.843 167 A CB -0.935 17.701 19.000 -0.606 0.000 0.873 167 A HN 0.887 nan 8.150 nan 0.000 0.492 168 G N -0.384 108.326 108.800 -0.150 0.000 2.273 168 G HA2 -0.219 3.745 3.960 0.006 0.000 0.280 168 G HA3 -0.219 3.745 3.960 0.006 0.000 0.280 168 G C -0.118 174.762 174.900 -0.033 0.000 1.047 168 G CA 0.640 45.694 45.100 -0.076 0.000 0.869 168 G HN 0.491 nan 8.290 nan 0.000 0.502 169 L N 0.040 121.252 121.223 -0.018 0.000 2.334 169 L HA 0.530 4.874 4.340 0.006 0.000 0.276 169 L C -1.893 175.012 176.870 0.059 0.000 1.014 169 L CA -2.587 52.291 54.840 0.062 0.000 0.815 169 L CB 1.910 44.055 42.059 0.144 0.000 1.268 169 L HN -0.112 nan 8.230 nan 0.000 0.428 170 P HA 0.096 nan 4.420 nan 0.000 0.271 170 P C 0.044 177.382 177.300 0.064 0.000 1.216 170 P CA -0.178 62.958 63.100 0.061 0.000 0.771 170 P CB 0.702 32.442 31.700 0.066 0.000 0.864 171 E N 1.800 122.024 120.200 0.041 0.000 2.204 171 E HA -0.223 4.131 4.350 0.006 0.000 0.195 171 E C 1.421 178.045 176.600 0.040 0.000 0.990 171 E CA 1.060 57.481 56.400 0.036 0.000 0.821 171 E CB 0.061 29.774 29.700 0.022 0.000 0.750 171 E HN 0.679 nan 8.360 nan 0.000 0.477 172 E N 0.798 121.024 120.200 0.043 0.000 2.409 172 E HA -0.172 4.181 4.350 0.006 0.000 0.198 172 E C 0.681 177.317 176.600 0.059 0.000 1.024 172 E CA 0.848 57.273 56.400 0.043 0.000 0.861 172 E CB 0.072 29.793 29.700 0.036 0.000 0.788 172 E HN 0.111 nan 8.360 nan 0.000 0.521 173 D N 0.786 121.234 120.400 0.081 0.000 2.349 173 D HA 0.091 4.735 4.640 0.006 0.000 0.215 173 D C 1.710 178.042 176.300 0.054 0.000 1.016 173 D CA 0.152 54.213 54.000 0.101 0.000 0.870 173 D CB 0.048 40.952 40.800 0.173 0.000 0.917 173 D HN 0.303 nan 8.370 nan 0.000 0.524 174 I N 1.460 122.054 120.570 0.041 0.000 2.127 174 I HA -0.219 3.955 4.170 0.006 0.000 0.241 174 I C -0.583 175.547 176.117 0.022 0.000 1.075 174 I CA 1.252 62.563 61.300 0.018 0.000 1.334 174 I CB -1.278 36.733 38.000 0.017 0.000 1.040 174 I HN 0.008 nan 8.210 nan 0.000 0.405 175 P HA -0.216 nan 4.420 nan 0.000 0.216 175 P C 1.464 178.821 177.300 0.096 0.000 1.153 175 P CA 1.686 64.820 63.100 0.057 0.000 0.858 175 P CB -0.086 31.643 31.700 0.050 0.000 0.789 176 H N -0.452 118.618 119.070 0.000 0.000 2.299 176 H HA -0.027 4.533 4.556 0.006 0.000 0.302 176 H C 1.831 177.161 175.328 0.004 0.000 1.078 176 H CA 1.470 57.526 56.048 0.013 0.000 1.323 176 H CB -1.016 28.738 29.762 -0.014 0.000 1.381 176 H HN -0.056 nan 8.280 nan 0.000 0.498 177 L N -0.083 121.040 121.223 -0.166 0.000 2.083 177 L HA -0.139 4.205 4.340 0.006 0.000 0.209 177 L C 2.517 179.269 176.870 -0.197 0.000 1.083 177 L CA 1.581 56.247 54.840 -0.291 0.000 0.752 177 L CB -0.407 41.486 42.059 -0.276 0.000 0.899 177 L HN 0.220 nan 8.230 nan 0.000 0.433 178 K N 0.078 120.418 120.400 -0.100 0.000 2.057 178 K HA -0.247 4.077 4.320 0.006 0.000 0.206 178 K C 2.126 178.688 176.600 -0.063 0.000 1.050 178 K CA 1.528 57.770 56.287 -0.073 0.000 0.935 178 K CB -0.628 31.854 32.500 -0.030 0.000 0.715 178 K HN 0.254 nan 8.250 nan 0.000 0.439 179 Y N 0.851 121.075 120.300 -0.125 0.000 2.097 179 Y HA -0.185 4.369 4.550 0.006 0.000 0.282 179 Y C 1.591 177.403 175.900 -0.147 0.000 1.152 179 Y CA 2.014 60.047 58.100 -0.111 0.000 1.136 179 Y CB -0.309 38.097 38.460 -0.090 0.000 0.975 179 Y HN 0.029 nan 8.280 nan 0.000 0.498 180 L N -0.032 120.965 121.223 -0.377 0.000 2.017 180 L HA -0.234 4.110 4.340 0.006 0.000 0.208 180 L C 2.713 179.354 176.870 -0.382 0.000 1.073 180 L CA 2.057 56.619 54.840 -0.463 0.000 0.745 180 L CB -1.345 40.499 42.059 -0.358 0.000 0.894 180 L HN 0.447 nan 8.230 nan 0.000 0.432 181 T N -3.441 110.950 114.554 -0.271 0.000 2.720 181 T HA -0.219 4.135 4.350 0.006 0.000 0.268 181 T C 1.481 176.097 174.700 -0.140 0.000 1.037 181 T CA 1.599 63.593 62.100 -0.176 0.000 1.144 181 T CB -0.475 68.306 68.868 -0.145 0.000 0.864 181 T HN 0.199 nan 8.240 nan 0.000 0.444 182 D N 1.126 121.419 120.400 -0.179 0.000 2.218 182 D HA -0.051 4.593 4.640 0.006 0.000 0.204 182 D C 2.383 178.590 176.300 -0.156 0.000 0.976 182 D CA 0.699 54.622 54.000 -0.128 0.000 0.853 182 D CB -0.277 40.455 40.800 -0.114 0.000 0.939 182 D HN 0.399 nan 8.370 nan 0.000 0.481 183 Q N -0.513 119.100 119.800 -0.311 0.000 2.369 183 Q HA 0.067 4.411 4.340 0.006 0.000 0.206 183 Q C 1.982 177.920 176.000 -0.103 0.000 0.963 183 Q CA 0.460 56.104 55.803 -0.265 0.000 0.894 183 Q CB -0.148 28.335 28.738 -0.425 0.000 0.965 183 Q HN 0.446 nan 8.270 nan 0.000 0.475 184 M N -0.301 119.263 119.600 -0.059 0.000 2.447 184 M HA -0.042 4.441 4.480 0.006 0.000 0.264 184 M C 1.579 178.138 176.300 0.433 0.000 1.095 184 M CA 1.479 56.887 55.300 0.180 0.000 1.125 184 M CB 0.157 32.803 32.600 0.076 0.000 1.389 184 M HN 0.230 nan 8.290 nan 0.000 0.459 185 T N -2.869 111.829 114.554 0.238 0.000 2.999 185 T HA 0.222 4.575 4.350 0.006 0.000 0.247 185 T C 1.034 175.878 174.700 0.239 0.000 1.012 185 T CA -0.244 61.989 62.100 0.222 0.000 1.048 185 T CB 0.274 69.231 68.868 0.148 0.000 1.020 185 T HN 0.228 nan 8.240 nan 0.000 0.478 186 R N 2.183 122.779 120.500 0.160 0.000 2.638 186 R HA 0.316 4.659 4.340 0.006 0.000 0.261 186 R C -3.005 173.321 176.300 0.043 0.000 1.515 186 R CA -1.530 54.668 56.100 0.163 0.000 1.623 186 R CB 1.253 31.633 30.300 0.132 0.000 1.347 186 R HN 0.342 nan 8.270 nan 0.000 0.705 187 P HA -0.047 nan 4.420 nan 0.000 0.264 187 P C -0.135 177.130 177.300 -0.058 0.000 1.193 187 P CA 0.253 63.304 63.100 -0.082 0.000 0.763 187 P CB 0.822 32.446 31.700 -0.127 0.000 0.810 188 D N 1.833 122.216 120.400 -0.029 0.000 2.355 188 D HA 0.023 4.667 4.640 0.006 0.000 0.218 188 D C 1.409 177.711 176.300 0.004 0.000 1.004 188 D CA 0.756 54.762 54.000 0.010 0.000 0.880 188 D CB -0.451 40.383 40.800 0.057 0.000 0.911 188 D HN 0.616 nan 8.370 nan 0.000 0.528 189 G N -0.097 108.693 108.800 -0.017 0.000 2.213 189 G HA2 -0.346 3.617 3.960 0.006 0.000 0.226 189 G HA3 -0.346 3.617 3.960 0.006 0.000 0.226 189 G C 1.240 176.146 174.900 0.011 0.000 0.992 189 G CA 0.712 45.803 45.100 -0.014 0.000 0.632 189 G HN 0.668 nan 8.290 nan 0.000 0.511 190 S N -0.510 115.215 115.700 0.041 0.000 2.461 190 S HA 0.464 4.937 4.470 0.006 0.000 0.228 190 S C 0.975 175.614 174.600 0.064 0.000 1.005 190 S CA 1.197 59.437 58.200 0.066 0.000 0.942 190 S CB -0.008 63.261 63.200 0.116 0.000 0.776 190 S HN 0.576 nan 8.310 nan 0.000 0.514 191 M N 2.109 121.733 119.600 0.040 0.000 2.386 191 M HA 0.337 4.821 4.480 0.006 0.000 0.293 191 M C -0.510 175.784 176.300 -0.010 0.000 1.120 191 M CA -0.633 54.677 55.300 0.017 0.000 0.909 191 M CB 2.514 35.116 32.600 0.002 0.000 1.661 191 M HN 0.172 nan 8.290 nan 0.000 0.452 192 T N -1.346 113.211 114.554 0.005 0.000 2.813 192 T HA 0.217 4.570 4.350 0.006 0.000 0.297 192 T C 0.790 175.510 174.700 0.033 0.000 1.036 192 T CA -0.388 61.730 62.100 0.031 0.000 1.044 192 T CB 0.855 69.752 68.868 0.048 0.000 0.993 192 T HN 0.602 nan 8.240 nan 0.000 0.535 193 F N 1.543 121.470 119.950 -0.038 0.000 2.091 193 F HA -0.054 4.477 4.527 0.006 0.000 0.299 193 F C 2.583 178.332 175.800 -0.086 0.000 1.103 193 F CA 1.990 59.964 58.000 -0.044 0.000 1.228 193 F CB -0.879 38.123 39.000 0.003 0.000 0.984 193 F HN 0.749 nan 8.300 nan 0.000 0.477 194 A N -0.026 122.905 122.820 0.184 0.000 1.908 194 A HA -0.235 4.089 4.320 0.006 0.000 0.218 194 A C 2.067 179.614 177.584 -0.063 0.000 1.181 194 A CA 2.020 54.100 52.037 0.073 0.000 0.627 194 A CB -0.900 18.155 19.000 0.091 0.000 0.818 194 A HN 0.588 nan 8.150 nan 0.000 0.445 195 E N -0.381 119.789 120.200 -0.050 0.000 2.072 195 E HA -0.059 4.295 4.350 0.006 0.000 0.191 195 E C 2.308 178.837 176.600 -0.119 0.000 0.985 195 E CA 0.913 57.281 56.400 -0.053 0.000 0.801 195 E CB -0.285 29.408 29.700 -0.012 0.000 0.750 195 E HN 0.618 nan 8.360 nan 0.000 0.452 196 A N 1.787 124.481 122.820 -0.210 0.000 1.933 196 A HA -0.237 4.087 4.320 0.006 0.000 0.218 196 A C 2.065 179.418 177.584 -0.384 0.000 1.175 196 A CA 1.598 53.458 52.037 -0.294 0.000 0.628 196 A CB -0.399 18.369 19.000 -0.387 0.000 0.814 196 A HN 0.092 nan 8.150 nan 0.000 0.444 197 K N -0.096 119.985 120.400 -0.532 0.000 2.026 197 K HA -0.248 4.076 4.320 0.006 0.000 0.208 197 K C 2.000 178.329 176.600 -0.451 0.000 1.048 197 K CA 1.937 57.851 56.287 -0.620 0.000 0.929 197 K CB -0.194 31.946 32.500 -0.599 0.000 0.713 197 K HN 0.399 nan 8.250 nan 0.000 0.439 198 E N 0.449 120.530 120.200 -0.198 0.000 2.110 198 E HA -0.141 4.212 4.350 0.006 0.000 0.193 198 E C 1.599 178.208 176.600 0.015 0.000 0.988 198 E CA 1.529 57.913 56.400 -0.026 0.000 0.804 198 E CB -0.195 29.516 29.700 0.018 0.000 0.745 198 E HN 0.423 nan 8.360 nan 0.000 0.458 199 A N 0.199 123.003 122.820 -0.028 0.000 1.929 199 A HA -0.042 4.282 4.320 0.006 0.000 0.216 199 A C 2.136 179.767 177.584 0.078 0.000 1.176 199 A CA 1.196 53.266 52.037 0.054 0.000 0.628 199 A CB -0.659 18.373 19.000 0.053 0.000 0.816 199 A HN 0.379 nan 8.150 nan 0.000 0.444 200 L N -1.374 119.818 121.223 -0.051 0.000 2.046 200 L HA -0.122 4.222 4.340 0.006 0.000 0.208 200 L C 2.251 179.249 176.870 0.213 0.000 1.077 200 L CA 1.847 56.685 54.840 -0.004 0.000 0.747 200 L CB -0.779 41.188 42.059 -0.154 0.000 0.896 200 L HN 0.457 nan 8.230 nan 0.000 0.432 201 Y N -0.325 120.031 120.300 0.094 0.000 2.224 201 Y HA -0.211 4.342 4.550 0.006 0.000 0.289 201 Y C 2.532 178.491 175.900 0.098 0.000 1.146 201 Y CA 1.098 59.253 58.100 0.092 0.000 1.182 201 Y CB -1.130 37.366 38.460 0.060 0.000 0.983 201 Y HN 0.388 nan 8.280 nan 0.000 0.524 202 D N -1.025 119.533 120.400 0.262 0.000 2.123 202 D HA -0.270 4.374 4.640 0.006 0.000 0.196 202 D C 2.157 178.574 176.300 0.196 0.000 0.992 202 D CA 1.278 55.391 54.000 0.187 0.000 0.833 202 D CB -0.396 40.501 40.800 0.162 0.000 0.954 202 D HN 0.342 nan 8.370 nan 0.000 0.455 203 Y N 0.386 120.766 120.300 0.133 0.000 2.145 203 Y HA -0.085 4.468 4.550 0.006 0.000 0.286 203 Y C 1.991 177.951 175.900 0.099 0.000 1.145 203 Y CA 1.526 59.699 58.100 0.122 0.000 1.148 203 Y CB -0.227 38.326 38.460 0.155 0.000 0.981 203 Y HN 0.020 nan 8.280 nan 0.000 0.507 204 L N -0.686 120.683 121.223 0.243 0.000 2.072 204 L HA -0.160 4.183 4.340 0.006 0.000 0.205 204 L C 2.412 179.296 176.870 0.023 0.000 1.079 204 L CA 1.064 55.984 54.840 0.133 0.000 0.752 204 L CB -0.506 41.695 42.059 0.236 0.000 0.906 204 L HN 0.240 nan 8.230 nan 0.000 0.436 205 I N 0.230 120.823 120.570 0.039 0.000 2.151 205 I HA -0.251 3.923 4.170 0.006 0.000 0.243 205 I C -0.292 175.807 176.117 -0.030 0.000 1.080 205 I CA 1.714 63.010 61.300 -0.008 0.000 1.339 205 I CB -1.399 36.599 38.000 -0.005 0.000 1.039 205 I HN 0.246 nan 8.210 nan 0.000 0.409 206 P HA -0.168 nan 4.420 nan 0.000 0.215 206 P C 1.932 179.189 177.300 -0.072 0.000 1.157 206 P CA 1.777 64.843 63.100 -0.056 0.000 0.863 206 P CB -0.129 31.530 31.700 -0.067 0.000 0.787 207 I N -0.586 119.918 120.570 -0.109 0.000 2.194 207 I HA -0.253 3.921 4.170 0.006 0.000 0.246 207 I C 2.656 178.738 176.117 -0.057 0.000 1.093 207 I CA 1.463 62.700 61.300 -0.105 0.000 1.355 207 I CB -0.646 37.259 38.000 -0.158 0.000 1.046 207 I HN -0.164 nan 8.210 nan 0.000 0.413 208 I N 0.385 120.930 120.570 -0.041 0.000 2.208 208 I HA -0.290 3.884 4.170 0.006 0.000 0.245 208 I C 2.619 178.719 176.117 -0.028 0.000 1.097 208 I CA 1.378 62.662 61.300 -0.026 0.000 1.363 208 I CB -0.273 37.714 38.000 -0.021 0.000 1.051 208 I HN 0.219 nan 8.210 nan 0.000 0.413 209 E N 0.820 121.001 120.200 -0.032 0.000 2.107 209 E HA -0.254 4.099 4.350 0.006 0.000 0.191 209 E C 2.075 178.659 176.600 -0.027 0.000 0.982 209 E CA 1.261 57.645 56.400 -0.027 0.000 0.809 209 E CB -0.173 29.512 29.700 -0.026 0.000 0.756 209 E HN 0.405 nan 8.360 nan 0.000 0.459 210 Q N -0.056 119.723 119.800 -0.034 0.000 2.096 210 Q HA -0.150 4.194 4.340 0.006 0.000 0.204 210 Q C 1.882 177.865 176.000 -0.028 0.000 0.982 210 Q CA 1.575 57.358 55.803 -0.033 0.000 0.850 210 Q CB 0.025 28.738 28.738 -0.042 0.000 0.901 210 Q HN 0.170 nan 8.270 nan 0.000 0.422 211 R N -0.812 119.671 120.500 -0.028 0.000 2.276 211 R HA 0.077 4.420 4.340 0.006 0.000 0.196 211 R C 2.079 178.368 176.300 -0.019 0.000 0.961 211 R CA 0.270 56.356 56.100 -0.024 0.000 1.024 211 R CB 0.186 30.471 30.300 -0.025 0.000 0.940 211 R HN 0.156 nan 8.270 nan 0.000 0.480 212 R N 0.074 120.564 120.500 -0.018 0.000 2.119 212 R HA -0.008 4.336 4.340 0.006 0.000 0.222 212 R C 2.005 178.296 176.300 -0.014 0.000 1.088 212 R CA 0.752 56.843 56.100 -0.014 0.000 0.984 212 R CB 0.143 30.436 30.300 -0.013 0.000 0.884 212 R HN 0.108 nan 8.270 nan 0.000 0.447 213 Q N 0.358 120.148 119.800 -0.016 0.000 2.096 213 Q HA 0.012 4.355 4.340 0.006 0.000 0.197 213 Q C 0.621 176.612 176.000 -0.015 0.000 0.964 213 Q CA 1.101 56.895 55.803 -0.015 0.000 0.838 213 Q CB 0.356 29.084 28.738 -0.016 0.000 0.906 213 Q HN -0.029 nan 8.270 nan 0.000 0.444 214 K N 1.071 121.461 120.400 -0.017 0.000 2.752 214 K HA 0.307 4.631 4.320 0.006 0.000 0.199 214 K C -2.748 173.842 176.600 -0.018 0.000 1.069 214 K CA -1.907 54.370 56.287 -0.017 0.000 1.033 214 K CB 1.421 33.911 32.500 -0.017 0.000 1.229 214 K HN -0.092 nan 8.250 nan 0.000 0.572 215 P HA 0.083 nan 4.420 nan 0.000 0.268 215 P C 0.112 177.400 177.300 -0.019 0.000 1.204 215 P CA 0.020 63.110 63.100 -0.017 0.000 0.768 215 P CB 1.076 32.767 31.700 -0.015 0.000 0.842 216 G N 0.870 109.657 108.800 -0.022 0.000 2.736 216 G HA2 0.433 4.397 3.960 0.006 0.000 0.229 216 G HA3 0.433 4.397 3.960 0.006 0.000 0.229 216 G C 0.432 175.317 174.900 -0.025 0.000 1.380 216 G CA -0.212 44.874 45.100 -0.024 0.000 1.040 216 G HN 0.431 nan 8.290 nan 0.000 0.568 217 T N -1.725 112.812 114.554 -0.029 0.000 3.054 217 T HA 0.183 4.537 4.350 0.006 0.000 0.255 217 T C 0.473 175.149 174.700 -0.040 0.000 1.035 217 T CA 0.314 62.396 62.100 -0.030 0.000 0.941 217 T CB -0.270 68.582 68.868 -0.027 0.000 1.026 217 T HN 0.591 nan 8.240 nan 0.000 0.533 218 D N 1.099 121.470 120.400 -0.048 0.000 2.360 218 D HA 0.309 4.953 4.640 0.006 0.000 0.242 218 D C 1.433 177.692 176.300 -0.067 0.000 1.184 218 D CA -0.094 53.864 54.000 -0.069 0.000 0.930 218 D CB 1.451 42.207 40.800 -0.074 0.000 1.161 218 D HN 0.104 nan 8.370 nan 0.000 0.447 219 A N 1.377 124.138 122.820 -0.098 0.000 1.940 219 A HA -0.149 4.174 4.320 0.006 0.000 0.219 219 A C 2.354 179.913 177.584 -0.040 0.000 1.176 219 A CA 1.057 53.048 52.037 -0.075 0.000 0.631 219 A CB -0.721 18.208 19.000 -0.119 0.000 0.814 219 A HN 0.674 nan 8.150 nan 0.000 0.446 220 I N -0.524 120.020 120.570 -0.044 0.000 2.202 220 I HA -0.205 3.969 4.170 0.006 0.000 0.242 220 I C 2.669 178.779 176.117 -0.012 0.000 1.091 220 I CA 1.379 62.672 61.300 -0.012 0.000 1.368 220 I CB -0.375 37.623 38.000 -0.002 0.000 1.058 220 I HN 0.222 nan 8.210 nan 0.000 0.410 221 S N 0.995 116.682 115.700 -0.022 0.000 2.370 221 S HA -0.149 4.325 4.470 0.006 0.000 0.226 221 S C 2.004 176.597 174.600 -0.012 0.000 1.033 221 S CA 1.395 59.585 58.200 -0.018 0.000 1.011 221 S CB -0.339 62.847 63.200 -0.023 0.000 0.852 221 S HN 0.328 nan 8.310 nan 0.000 0.457 222 I N 0.864 121.426 120.570 -0.014 0.000 2.202 222 I HA -0.131 4.042 4.170 0.006 0.000 0.242 222 I C 2.187 178.306 176.117 0.004 0.000 1.091 222 I CA 0.850 62.145 61.300 -0.008 0.000 1.368 222 I CB -0.460 37.533 38.000 -0.011 0.000 1.058 222 I HN 0.141 nan 8.210 nan 0.000 0.410 223 V N 1.066 120.986 119.914 0.011 0.000 2.295 223 V HA -0.278 3.846 4.120 0.006 0.000 0.246 223 V C 2.681 178.790 176.094 0.025 0.000 1.049 223 V CA 2.049 64.365 62.300 0.027 0.000 1.024 223 V CB -0.951 30.892 31.823 0.034 0.000 0.648 223 V HN 0.499 nan 8.190 nan 0.000 0.447 224 A N -0.104 122.724 122.820 0.013 0.000 2.015 224 A HA -0.143 4.181 4.320 0.006 0.000 0.219 224 A C 1.804 179.392 177.584 0.007 0.000 1.163 224 A CA 1.587 53.628 52.037 0.008 0.000 0.646 224 A CB -0.403 18.596 19.000 -0.002 0.000 0.806 224 A HN 0.623 nan 8.150 nan 0.000 0.448 225 N N -0.094 118.609 118.700 0.004 0.000 2.214 225 N HA 0.101 4.844 4.740 0.006 0.000 0.214 225 N C 0.735 176.247 175.510 0.003 0.000 1.132 225 N CA 0.529 53.579 53.050 0.001 0.000 0.856 225 N CB 0.538 39.022 38.487 -0.005 0.000 1.020 225 N HN 0.394 nan 8.380 nan 0.000 0.509 226 G N 0.200 109.006 108.800 0.011 0.000 2.599 226 G HA2 0.224 4.188 3.960 0.006 0.000 0.264 226 G HA3 0.224 4.188 3.960 0.006 0.000 0.264 226 G C -0.085 174.817 174.900 0.003 0.000 1.200 226 G CA -0.192 44.913 45.100 0.009 0.000 0.896 226 G HN 0.052 nan 8.290 nan 0.000 0.536 227 Q N -1.329 118.465 119.800 -0.011 0.000 2.301 227 Q HA 0.537 4.881 4.340 0.006 0.000 0.267 227 Q C -1.125 174.839 176.000 -0.059 0.000 1.035 227 Q CA -0.761 55.024 55.803 -0.030 0.000 0.856 227 Q CB 2.722 31.439 28.738 -0.034 0.000 1.337 227 Q HN 0.264 nan 8.270 nan 0.000 0.450 228 V N 2.939 122.791 119.914 -0.104 0.000 2.380 228 V HA 0.141 4.264 4.120 0.006 0.000 0.286 228 V C -0.506 175.469 176.094 -0.198 0.000 1.015 228 V CA -0.861 61.310 62.300 -0.216 0.000 0.834 228 V CB 1.195 32.792 31.823 -0.377 0.000 1.009 228 V HN 0.812 nan 8.190 nan 0.000 0.428 229 N N 4.129 122.728 118.700 -0.169 0.000 2.707 229 N HA -0.223 4.520 4.740 0.006 0.000 0.253 229 N C 1.265 176.722 175.510 -0.090 0.000 0.998 229 N CA 1.749 54.725 53.050 -0.123 0.000 0.751 229 N CB -0.935 37.471 38.487 -0.135 0.000 0.920 229 N HN 1.504 nan 8.380 nan 0.000 0.539 230 G N -1.820 106.935 108.800 -0.074 0.000 2.179 230 G HA2 -0.371 3.593 3.960 0.006 0.000 0.260 230 G HA3 -0.371 3.593 3.960 0.006 0.000 0.260 230 G C 0.068 174.940 174.900 -0.046 0.000 0.977 230 G CA 0.778 45.847 45.100 -0.052 0.000 0.641 230 G HN 0.890 nan 8.290 nan 0.000 0.533 231 R N -0.676 119.791 120.500 -0.055 0.000 2.854 231 R HA 0.795 5.138 4.340 0.006 0.000 0.271 231 R C -3.256 173.024 176.300 -0.033 0.000 0.996 231 R CA -2.662 53.414 56.100 -0.039 0.000 0.961 231 R CB 0.499 30.776 30.300 -0.038 0.000 1.182 231 R HN 0.064 nan 8.270 nan 0.000 0.479 232 P HA 0.083 nan 4.420 nan 0.000 0.271 232 P C -0.283 177.023 177.300 0.011 0.000 1.216 232 P CA -0.288 62.809 63.100 -0.005 0.000 0.771 232 P CB 0.518 32.218 31.700 -0.001 0.000 0.864 233 I N 2.514 123.099 120.570 0.026 0.000 2.754 233 I HA 0.041 4.214 4.170 0.006 0.000 0.285 233 I C 0.890 177.039 176.117 0.053 0.000 1.166 233 I CA 0.275 61.616 61.300 0.069 0.000 1.417 233 I CB 0.699 38.754 38.000 0.091 0.000 1.382 233 I HN 0.420 nan 8.210 nan 0.000 0.588 234 T N 2.212 116.806 114.554 0.066 0.000 2.816 234 T HA 0.121 4.475 4.350 0.006 0.000 0.282 234 T C 1.027 175.736 174.700 0.014 0.000 0.993 234 T CA -0.219 61.900 62.100 0.033 0.000 0.994 234 T CB 1.595 70.482 68.868 0.031 0.000 1.025 234 T HN 0.653 nan 8.240 nan 0.000 0.529 235 S N -0.118 115.579 115.700 -0.006 0.000 2.368 235 S HA -0.155 4.319 4.470 0.006 0.000 0.225 235 S C 1.691 176.258 174.600 -0.056 0.000 1.030 235 S CA 1.807 59.990 58.200 -0.027 0.000 0.999 235 S CB -0.909 62.273 63.200 -0.031 0.000 0.844 235 S HN 0.933 nan 8.310 nan 0.000 0.459 236 D N 0.612 120.977 120.400 -0.058 0.000 2.092 236 D HA -0.147 4.497 4.640 0.006 0.000 0.193 236 D C 1.982 178.219 176.300 -0.105 0.000 0.994 236 D CA 1.753 55.694 54.000 -0.098 0.000 0.828 236 D CB -0.241 40.519 40.800 -0.067 0.000 0.963 236 D HN 0.535 nan 8.370 nan 0.000 0.450 237 E N -0.303 119.869 120.200 -0.047 0.000 2.077 237 E HA -0.122 4.232 4.350 0.006 0.000 0.193 237 E C 2.160 178.735 176.600 -0.041 0.000 0.989 237 E CA 0.955 57.326 56.400 -0.048 0.000 0.800 237 E CB -0.194 29.548 29.700 0.070 0.000 0.746 237 E HN 0.367 nan 8.360 nan 0.000 0.452 238 A N 1.794 124.608 122.820 -0.010 0.000 1.902 238 A HA -0.252 4.072 4.320 0.006 0.000 0.217 238 A C 2.076 179.640 177.584 -0.032 0.000 1.181 238 A CA 1.658 53.694 52.037 -0.002 0.000 0.623 238 A CB -0.422 18.581 19.000 0.004 0.000 0.818 238 A HN 0.075 nan 8.150 nan 0.000 0.443 239 K N -0.294 120.054 120.400 -0.086 0.000 2.032 239 K HA -0.183 4.141 4.320 0.006 0.000 0.209 239 K C 2.207 178.742 176.600 -0.109 0.000 1.048 239 K CA 1.631 57.832 56.287 -0.143 0.000 0.927 239 K CB -0.196 32.117 32.500 -0.312 0.000 0.712 239 K HN 0.453 nan 8.250 nan 0.000 0.441 240 R N -0.133 120.292 120.500 -0.124 0.000 2.148 240 R HA -0.016 4.327 4.340 0.006 0.000 0.227 240 R C 2.399 178.734 176.300 0.060 0.000 1.103 240 R CA 1.533 57.669 56.100 0.061 0.000 0.983 240 R CB -0.124 30.175 30.300 -0.001 0.000 0.874 240 R HN 0.290 nan 8.270 nan 0.000 0.451 241 M N -0.657 118.927 119.600 -0.026 0.000 2.160 241 M HA -0.130 4.353 4.480 0.006 0.000 0.264 241 M C 2.314 178.579 176.300 -0.058 0.000 1.073 241 M CA 1.160 56.438 55.300 -0.038 0.000 1.142 241 M CB -0.150 32.451 32.600 0.001 0.000 1.358 241 M HN 0.219 nan 8.290 nan 0.000 0.422 242 C N 0.558 119.850 119.300 -0.014 0.000 2.425 242 C HA -0.073 4.391 4.460 0.006 0.000 0.277 242 C C 2.878 177.836 174.990 -0.053 0.000 1.280 242 C CA 1.043 60.069 59.018 0.015 0.000 1.744 242 C CB -1.800 25.978 27.740 0.062 0.000 1.989 242 C HN 0.759 nan 8.230 nan 0.000 0.491 243 G N 0.470 109.213 108.800 -0.094 0.000 2.446 243 G HA2 -0.223 3.740 3.960 0.006 0.000 0.217 243 G HA3 -0.223 3.740 3.960 0.006 0.000 0.217 243 G C 1.510 175.858 174.900 -0.921 0.000 1.168 243 G CA 1.062 45.967 45.100 -0.324 0.000 0.771 243 G HN 0.468 nan 8.290 nan 0.000 0.551 244 L N 0.575 121.134 121.223 -1.107 0.000 2.046 244 L HA 0.071 4.415 4.340 0.006 0.000 0.208 244 L C 2.711 179.346 176.870 -0.392 0.000 1.077 244 L CA 1.394 55.712 54.840 -0.870 0.000 0.747 244 L CB -0.496 41.307 42.059 -0.426 0.000 0.896 244 L HN 0.226 nan 8.230 nan 0.000 0.432 245 L N -1.445 119.643 121.223 -0.224 0.000 2.083 245 L HA -0.241 4.103 4.340 0.006 0.000 0.209 245 L C 2.492 179.151 176.870 -0.350 0.000 1.083 245 L CA 0.899 55.684 54.840 -0.092 0.000 0.752 245 L CB -0.637 41.516 42.059 0.157 0.000 0.899 245 L HN 0.292 nan 8.230 nan 0.000 0.433 246 L N -0.908 120.140 121.223 -0.292 0.000 2.046 246 L HA -0.188 4.156 4.340 0.006 0.000 0.208 246 L C 2.419 178.990 176.870 -0.499 0.000 1.077 246 L CA 1.374 55.937 54.840 -0.462 0.000 0.747 246 L CB -0.624 41.342 42.059 -0.155 0.000 0.896 246 L HN -0.028 nan 8.230 nan 0.000 0.432 247 V N -0.520 119.182 119.914 -0.353 0.000 2.358 247 V HA -0.199 3.924 4.120 0.006 0.000 0.246 247 V C 2.548 178.521 176.094 -0.203 0.000 1.047 247 V CA 1.846 64.019 62.300 -0.211 0.000 1.035 247 V CB -1.451 30.334 31.823 -0.063 0.000 0.658 247 V HN 0.572 nan 8.190 nan 0.000 0.452 248 G N 0.120 108.783 108.800 -0.227 0.000 2.440 248 G HA2 -0.167 3.796 3.960 0.006 0.000 0.218 248 G HA3 -0.167 3.796 3.960 0.006 0.000 0.218 248 G C 1.603 176.336 174.900 -0.277 0.000 1.154 248 G CA 0.973 45.969 45.100 -0.174 0.000 0.767 248 G HN 0.591 nan 8.290 nan 0.000 0.552 249 G N 0.198 108.629 108.800 -0.615 0.000 2.421 249 G HA2 0.032 3.996 3.960 0.006 0.000 0.217 249 G HA3 0.032 3.996 3.960 0.006 0.000 0.217 249 G C 1.490 176.145 174.900 -0.408 0.000 1.143 249 G CA 0.590 45.243 45.100 -0.744 0.000 0.784 249 G HN 0.351 nan 8.290 nan 0.000 0.541 250 L N -0.539 120.460 121.223 -0.373 0.000 2.590 250 L HA 0.375 4.719 4.340 0.006 0.000 0.227 250 L C 0.769 177.568 176.870 -0.118 0.000 1.099 250 L CA 0.702 55.419 54.840 -0.206 0.000 0.872 250 L CB 0.764 42.702 42.059 -0.201 0.000 1.088 250 L HN 0.072 nan 8.230 nan 0.000 0.479 251 D N -2.329 118.013 120.400 -0.097 0.000 2.712 251 D HA 0.093 4.737 4.640 0.006 0.000 0.300 251 D C 1.125 177.429 176.300 0.007 0.000 1.521 251 D CA 0.861 54.841 54.000 -0.033 0.000 0.790 251 D CB 0.548 41.338 40.800 -0.017 0.000 1.155 251 D HN 0.226 nan 8.370 nan 0.000 0.456 252 T N -4.134 110.427 114.554 0.011 0.000 3.463 252 T HA 0.081 4.435 4.350 0.006 0.000 0.203 252 T C 1.846 176.615 174.700 0.115 0.000 0.955 252 T CA 0.621 62.755 62.100 0.057 0.000 1.230 252 T CB -0.586 68.311 68.868 0.048 0.000 1.392 252 T HN -0.174 nan 8.240 nan 0.000 0.361 253 V N 2.484 122.467 119.914 0.115 0.000 2.380 253 V HA -0.180 3.944 4.120 0.006 0.000 0.251 253 V C 2.943 179.152 176.094 0.192 0.000 1.063 253 V CA 1.803 64.220 62.300 0.195 0.000 1.055 253 V CB -1.130 30.784 31.823 0.151 0.000 0.657 253 V HN 0.448 nan 8.190 nan 0.000 0.455 254 V N 0.884 120.853 119.914 0.091 0.000 2.278 254 V HA -0.339 3.784 4.120 0.006 0.000 0.251 254 V C 2.294 178.414 176.094 0.045 0.000 1.062 254 V CA 2.556 64.886 62.300 0.050 0.000 1.038 254 V CB -0.787 31.032 31.823 -0.007 0.000 0.646 254 V HN 0.647 nan 8.190 nan 0.000 0.447 255 N N -0.954 117.777 118.700 0.051 0.000 2.207 255 N HA -0.084 4.659 4.740 0.006 0.000 0.182 255 N C 1.758 177.266 175.510 -0.004 0.000 1.020 255 N CA 1.325 54.354 53.050 -0.034 0.000 0.858 255 N CB -0.353 38.147 38.487 0.021 0.000 0.991 255 N HN 0.526 nan 8.380 nan 0.000 0.427 256 F N 2.439 122.443 119.950 0.090 0.000 2.171 256 F HA -0.024 4.506 4.527 0.005 0.000 0.300 256 F C 2.096 177.976 175.800 0.135 0.000 1.090 256 F CA 0.917 59.032 58.000 0.192 0.000 1.293 256 F CB -0.309 38.770 39.000 0.131 0.000 1.013 256 F HN -0.099 nan 8.300 nan 0.000 0.486 257 L N -0.748 120.529 121.223 0.090 0.000 2.079 257 L HA -0.251 4.092 4.340 0.006 0.000 0.210 257 L C 2.523 179.380 176.870 -0.022 0.000 1.081 257 L CA 1.480 56.370 54.840 0.083 0.000 0.752 257 L CB -0.938 41.339 42.059 0.363 0.000 0.896 257 L HN 0.080 nan 8.230 nan 0.000 0.433 258 S N -0.595 115.086 115.700 -0.031 0.000 2.383 258 S HA -0.092 4.381 4.470 0.006 0.000 0.227 258 S C 1.754 176.104 174.600 -0.416 0.000 1.026 258 S CA 1.055 59.170 58.200 -0.142 0.000 0.981 258 S CB -0.268 62.840 63.200 -0.154 0.000 0.818 258 S HN 0.219 nan 8.310 nan 0.000 0.472 259 F N 2.167 121.866 119.950 -0.419 0.000 2.134 259 F HA -0.087 4.444 4.527 0.005 0.000 0.299 259 F C 2.749 178.000 175.800 -0.915 0.000 1.097 259 F CA 0.859 58.461 58.000 -0.664 0.000 1.264 259 F CB -0.981 37.628 39.000 -0.652 0.000 1.001 259 F HN 0.102 nan 8.300 nan 0.000 0.479 260 S N -0.478 114.826 115.700 -0.660 0.000 2.368 260 S HA -0.147 4.326 4.470 0.006 0.000 0.224 260 S C 2.105 176.493 174.600 -0.353 0.000 1.029 260 S CA 1.075 58.954 58.200 -0.534 0.000 0.988 260 S CB -0.214 62.694 63.200 -0.486 0.000 0.838 260 S HN 0.179 nan 8.310 nan 0.000 0.462 261 M N 1.288 120.590 119.600 -0.495 0.000 2.254 261 M HA 0.006 4.489 4.480 0.006 0.000 0.265 261 M C 2.173 178.232 176.300 -0.401 0.000 1.066 261 M CA 1.088 56.003 55.300 -0.641 0.000 1.123 261 M CB -1.175 30.532 32.600 -1.489 0.000 1.388 261 M HN 0.438 nan 8.290 nan 0.000 0.425 262 E N -0.074 119.918 120.200 -0.347 0.000 2.051 262 E HA -0.238 4.116 4.350 0.006 0.000 0.192 262 E C 2.001 178.519 176.600 -0.136 0.000 0.991 262 E CA 1.228 57.517 56.400 -0.184 0.000 0.799 262 E CB -0.217 29.420 29.700 -0.105 0.000 0.748 262 E HN 0.360 nan 8.360 nan 0.000 0.449 263 F N 1.464 121.221 119.950 -0.323 0.000 2.095 263 F HA -0.177 4.353 4.527 0.006 0.000 0.298 263 F C 1.961 177.673 175.800 -0.148 0.000 1.104 263 F CA 1.477 59.342 58.000 -0.226 0.000 1.232 263 F CB -0.268 38.557 39.000 -0.292 0.000 0.987 263 F HN 0.003 nan 8.300 nan 0.000 0.475 264 L N -0.009 121.089 121.223 -0.208 0.000 2.083 264 L HA -0.175 4.169 4.340 0.006 0.000 0.209 264 L C 2.791 179.396 176.870 -0.441 0.000 1.083 264 L CA 1.049 55.731 54.840 -0.263 0.000 0.752 264 L CB -1.193 40.881 42.059 0.025 0.000 0.899 264 L HN 0.282 nan 8.230 nan 0.000 0.433 265 A N 0.067 122.705 122.820 -0.302 0.000 1.972 265 A HA -0.194 4.130 4.320 0.006 0.000 0.219 265 A C 2.224 179.610 177.584 -0.330 0.000 1.169 265 A CA 1.526 53.340 52.037 -0.371 0.000 0.635 265 A CB -0.248 18.763 19.000 0.018 0.000 0.810 265 A HN 0.344 nan 8.150 nan 0.000 0.446 266 K N -0.154 120.062 120.400 -0.306 0.000 2.393 266 K HA 0.125 4.449 4.320 0.006 0.000 0.193 266 K C -0.390 176.022 176.600 -0.314 0.000 1.026 266 K CA 0.448 56.586 56.287 -0.250 0.000 1.064 266 K CB 0.363 32.760 32.500 -0.172 0.000 0.833 266 K HN 0.321 nan 8.250 nan 0.000 0.521 267 S N 1.517 116.945 115.700 -0.452 0.000 2.259 267 S HA 0.207 4.681 4.470 0.006 0.000 0.181 267 S C -2.373 172.082 174.600 -0.241 0.000 1.589 267 S CA -1.028 56.946 58.200 -0.376 0.000 1.234 267 S CB 1.399 64.187 63.200 -0.686 0.000 1.119 267 S HN -0.063 nan 8.310 nan 0.000 0.458 268 P HA -0.162 nan 4.420 nan 0.000 0.217 268 P C 1.419 178.671 177.300 -0.080 0.000 1.148 268 P CA 1.188 64.198 63.100 -0.150 0.000 0.828 268 P CB 0.202 31.830 31.700 -0.120 0.000 0.783 269 E N -0.962 119.198 120.200 -0.067 0.000 2.077 269 E HA -0.215 4.139 4.350 0.006 0.000 0.193 269 E C 1.949 178.494 176.600 -0.092 0.000 0.989 269 E CA 1.469 57.816 56.400 -0.087 0.000 0.800 269 E CB -1.142 28.481 29.700 -0.129 0.000 0.746 269 E HN 0.511 nan 8.360 nan 0.000 0.452 270 H N 0.493 119.534 119.070 -0.048 0.000 2.428 270 H HA 0.099 4.659 4.556 0.006 0.000 0.296 270 H C 2.296 177.742 175.328 0.197 0.000 1.062 270 H CA 1.163 57.255 56.048 0.074 0.000 1.350 270 H CB 0.098 29.901 29.762 0.069 0.000 1.403 270 H HN 0.033 nan 8.280 nan 0.000 0.533 271 R N 0.556 121.156 120.500 0.167 0.000 2.080 271 R HA -0.170 4.174 4.340 0.006 0.000 0.236 271 R C 2.176 178.541 176.300 0.108 0.000 1.137 271 R CA 1.684 57.854 56.100 0.116 0.000 0.943 271 R CB -0.277 30.010 30.300 -0.021 0.000 0.846 271 R HN 0.491 nan 8.270 nan 0.000 0.431 272 Q N 0.393 120.228 119.800 0.057 0.000 2.096 272 Q HA -0.215 4.129 4.340 0.006 0.000 0.204 272 Q C 2.098 178.140 176.000 0.070 0.000 0.982 272 Q CA 1.539 57.369 55.803 0.044 0.000 0.850 272 Q CB -0.091 28.653 28.738 0.009 0.000 0.901 272 Q HN 0.422 nan 8.270 nan 0.000 0.422 273 E N 0.765 121.024 120.200 0.099 0.000 2.058 273 E HA -0.216 4.137 4.350 0.006 0.000 0.194 273 E C 1.829 178.522 176.600 0.154 0.000 0.997 273 E CA 1.011 57.492 56.400 0.134 0.000 0.801 273 E CB -0.025 29.789 29.700 0.190 0.000 0.746 273 E HN 0.343 nan 8.360 nan 0.000 0.450 274 L N 0.302 121.636 121.223 0.184 0.000 2.240 274 L HA -0.073 4.270 4.340 0.006 0.000 0.211 274 L C 2.422 179.340 176.870 0.080 0.000 1.106 274 L CA 0.377 55.286 54.840 0.115 0.000 0.793 274 L CB -0.201 41.918 42.059 0.100 0.000 0.927 274 L HN 0.224 nan 8.230 nan 0.000 0.446 275 I N -0.115 120.504 120.570 0.082 0.000 2.252 275 I HA -0.235 3.939 4.170 0.006 0.000 0.245 275 I C 2.354 178.498 176.117 0.045 0.000 1.102 275 I CA 1.350 62.685 61.300 0.058 0.000 1.385 275 I CB -0.118 37.914 38.000 0.053 0.000 1.064 275 I HN 0.232 nan 8.210 nan 0.000 0.414 276 E N 0.439 120.668 120.200 0.049 0.000 2.158 276 E HA -0.022 4.332 4.350 0.006 0.000 0.191 276 E C 0.514 177.139 176.600 0.041 0.000 0.982 276 E CA 0.599 57.023 56.400 0.039 0.000 0.823 276 E CB 0.276 29.998 29.700 0.037 0.000 0.766 276 E HN 0.249 nan 8.360 nan 0.000 0.468 277 R N 0.886 121.417 120.500 0.052 0.000 2.651 277 R HA 0.152 4.496 4.340 0.006 0.000 0.282 277 R C -2.172 174.154 176.300 0.043 0.000 1.565 277 R CA -1.404 54.726 56.100 0.049 0.000 1.661 277 R CB 0.731 31.067 30.300 0.061 0.000 1.189 277 R HN 0.100 nan 8.270 nan 0.000 0.621 278 P HA -0.178 nan 4.420 nan 0.000 0.222 278 P C 1.011 178.322 177.300 0.019 0.000 1.147 278 P CA 1.049 64.165 63.100 0.027 0.000 0.790 278 P CB 0.361 32.076 31.700 0.026 0.000 0.780 279 E N 1.143 121.357 120.200 0.023 0.000 2.333 279 E HA -0.177 4.177 4.350 0.006 0.000 0.198 279 E C 1.585 178.195 176.600 0.017 0.000 1.007 279 E CA 0.824 57.237 56.400 0.022 0.000 0.845 279 E CB -0.687 29.028 29.700 0.025 0.000 0.766 279 E HN 0.311 nan 8.360 nan 0.000 0.507 280 R N 0.182 120.690 120.500 0.013 0.000 2.299 280 R HA 0.221 4.564 4.340 0.006 0.000 0.197 280 R C 2.349 178.604 176.300 -0.075 0.000 0.971 280 R CA 0.255 56.354 56.100 -0.002 0.000 1.030 280 R CB -0.163 30.159 30.300 0.037 0.000 0.932 280 R HN 0.226 nan 8.270 nan 0.000 0.477 281 I N 1.495 122.028 120.570 -0.062 0.000 2.163 281 I HA -0.215 3.958 4.170 0.006 0.000 0.243 281 I C -0.795 175.280 176.117 -0.069 0.000 1.085 281 I CA 1.458 62.703 61.300 -0.091 0.000 1.347 281 I CB -1.065 36.917 38.000 -0.030 0.000 1.044 281 I HN 0.035 nan 8.210 nan 0.000 0.408 282 P HA -0.201 nan 4.420 nan 0.000 0.215 282 P C 1.479 178.782 177.300 0.005 0.000 1.153 282 P CA 1.938 65.046 63.100 0.013 0.000 0.853 282 P CB -0.036 31.682 31.700 0.031 0.000 0.788 283 A N -0.182 122.633 122.820 -0.009 0.000 1.933 283 A HA -0.097 4.227 4.320 0.006 0.000 0.218 283 A C 2.314 179.876 177.584 -0.037 0.000 1.175 283 A CA 2.006 54.050 52.037 0.011 0.000 0.628 283 A CB -1.589 17.436 19.000 0.041 0.000 0.814 283 A HN 0.189 nan 8.150 nan 0.000 0.444 284 A N -0.889 121.786 122.820 -0.240 0.000 1.902 284 A HA -0.226 4.098 4.320 0.006 0.000 0.217 284 A C 2.409 179.882 177.584 -0.185 0.000 1.181 284 A CA 1.716 53.392 52.037 -0.601 0.000 0.623 284 A CB -1.507 16.701 19.000 -1.321 0.000 0.818 284 A HN 0.904 nan 8.150 nan 0.000 0.443 285 C N -0.568 118.688 119.300 -0.074 0.000 2.398 285 C HA -0.165 4.299 4.460 0.006 0.000 0.276 285 C C 2.591 177.630 174.990 0.082 0.000 1.222 285 C CA 1.969 61.030 59.018 0.071 0.000 1.746 285 C CB -1.107 26.685 27.740 0.087 0.000 2.039 285 C HN 0.692 nan 8.230 nan 0.000 0.470 286 E N 0.538 120.774 120.200 0.061 0.000 2.072 286 E HA -0.178 4.176 4.350 0.006 0.000 0.191 286 E C 2.062 178.684 176.600 0.037 0.000 0.985 286 E CA 1.797 58.237 56.400 0.066 0.000 0.801 286 E CB -0.367 29.406 29.700 0.122 0.000 0.750 286 E HN 0.778 nan 8.360 nan 0.000 0.452 287 E N -0.051 120.200 120.200 0.084 0.000 2.106 287 E HA -0.110 4.243 4.350 0.006 0.000 0.192 287 E C 1.882 178.502 176.600 0.033 0.000 0.984 287 E CA 1.046 57.495 56.400 0.081 0.000 0.806 287 E CB -0.278 29.548 29.700 0.210 0.000 0.750 287 E HN 0.338 nan 8.360 nan 0.000 0.458 288 L N -0.053 121.256 121.223 0.143 0.000 2.093 288 L HA -0.113 4.231 4.340 0.006 0.000 0.208 288 L C 2.467 179.549 176.870 0.354 0.000 1.085 288 L CA 0.735 55.732 54.840 0.261 0.000 0.755 288 L CB -0.366 41.919 42.059 0.378 0.000 0.904 288 L HN 0.206 nan 8.230 nan 0.000 0.435 289 L N -0.503 120.793 121.223 0.121 0.000 2.131 289 L HA -0.224 4.120 4.340 0.006 0.000 0.210 289 L C 2.861 179.475 176.870 -0.427 0.000 1.092 289 L CA 1.168 55.806 54.840 -0.335 0.000 0.759 289 L CB -0.420 41.250 42.059 -0.648 0.000 0.903 289 L HN 0.269 nan 8.230 nan 0.000 0.435 290 R N 0.133 120.424 120.500 -0.348 0.000 2.057 290 R HA -0.181 4.163 4.340 0.006 0.000 0.229 290 R C 2.482 178.602 176.300 -0.299 0.000 1.136 290 R CA 1.346 57.267 56.100 -0.298 0.000 0.952 290 R CB -0.085 30.135 30.300 -0.133 0.000 0.848 290 R HN 0.062 nan 8.270 nan 0.000 0.430 291 R N -0.081 120.193 120.500 -0.376 0.000 2.092 291 R HA -0.069 4.275 4.340 0.006 0.000 0.231 291 R C 0.581 176.330 176.300 -0.918 0.000 1.119 291 R CA 1.529 57.208 56.100 -0.701 0.000 0.970 291 R CB -0.184 29.514 30.300 -1.004 0.000 0.864 291 R HN 0.230 nan 8.270 nan 0.000 0.440 292 F N 0.218 120.058 119.950 -0.182 0.000 2.850 292 F HA 0.434 4.965 4.527 0.005 0.000 0.306 292 F C 0.405 176.082 175.800 -0.205 0.000 1.162 292 F CA -0.560 57.271 58.000 -0.281 0.000 1.327 292 F CB -0.106 38.733 39.000 -0.270 0.000 0.953 292 F HN -0.147 nan 8.300 nan 0.000 0.507 293 S N 1.632 117.228 115.700 -0.174 0.000 2.558 293 S HA 0.197 4.670 4.470 0.006 0.000 0.287 293 S C 0.938 175.361 174.600 -0.296 0.000 1.321 293 S CA 0.166 58.215 58.200 -0.251 0.000 1.048 293 S CB 0.420 63.439 63.200 -0.301 0.000 0.844 293 S HN 0.567 nan 8.310 nan 0.000 0.512 294 L N 2.055 123.122 121.223 -0.259 0.000 3.689 294 L HA 0.566 4.909 4.340 0.006 0.000 0.344 294 L C -0.846 175.875 176.870 -0.247 0.000 1.221 294 L CA -0.535 54.164 54.840 -0.235 0.000 1.171 294 L CB 0.229 42.302 42.059 0.023 0.000 1.540 294 L HN 0.341 nan 8.230 nan 0.000 0.631 295 V N 1.942 121.698 119.914 -0.264 0.000 2.532 295 V HA 0.848 4.972 4.120 0.006 0.000 0.295 295 V C 0.240 176.149 176.094 -0.309 0.000 1.041 295 V CA 0.062 62.223 62.300 -0.231 0.000 0.926 295 V CB 1.495 33.229 31.823 -0.149 0.000 0.992 295 V HN 0.337 nan 8.190 nan 0.000 0.457 296 A N 4.114 126.759 122.820 -0.290 0.000 2.679 296 A HA 0.686 5.010 4.320 0.006 0.000 0.288 296 A C -0.406 177.081 177.584 -0.163 0.000 1.160 296 A CA -0.692 51.203 52.037 -0.236 0.000 0.763 296 A CB 0.529 19.297 19.000 -0.386 0.000 1.270 296 A HN 0.835 nan 8.150 nan 0.000 0.417 297 N N 1.555 120.205 118.700 -0.083 0.000 3.124 297 N HA 0.885 5.628 4.740 0.006 0.000 0.350 297 N C 0.339 175.869 175.510 0.032 0.000 1.411 297 N CA 0.047 53.041 53.050 -0.093 0.000 0.729 297 N CB 0.808 39.230 38.487 -0.108 0.000 1.379 297 N HN 0.920 nan 8.380 nan 0.000 0.599 298 G N -1.761 107.065 108.800 0.044 0.000 2.578 298 G HA2 0.584 4.547 3.960 0.006 0.000 0.302 298 G HA3 0.584 4.547 3.960 0.006 0.000 0.302 298 G C -1.435 173.482 174.900 0.030 0.000 1.243 298 G CA -0.564 44.546 45.100 0.016 0.000 0.843 298 G HN 0.548 nan 8.290 nan 0.000 0.486 299 R N -1.258 119.256 120.500 0.022 0.000 2.795 299 R HA 0.619 4.963 4.340 0.006 0.000 0.268 299 R C -1.487 174.890 176.300 0.129 0.000 1.041 299 R CA -0.714 55.434 56.100 0.081 0.000 0.927 299 R CB 1.691 32.062 30.300 0.119 0.000 1.235 299 R HN 0.614 nan 8.270 nan 0.000 0.463 300 I N 1.384 122.038 120.570 0.140 0.000 2.569 300 I HA 0.287 4.461 4.170 0.006 0.000 0.296 300 I C -0.597 175.600 176.117 0.133 0.000 1.028 300 I CA -1.072 60.315 61.300 0.144 0.000 1.082 300 I CB 1.345 39.403 38.000 0.096 0.000 1.264 300 I HN 0.232 nan 8.210 nan 0.000 0.429 301 L N 6.237 127.543 121.223 0.138 0.000 2.410 301 L HA 0.116 4.460 4.340 0.006 0.000 0.273 301 L C 1.536 178.408 176.870 0.003 0.000 1.152 301 L CA 0.490 55.347 54.840 0.029 0.000 0.855 301 L CB 1.039 43.146 42.059 0.080 0.000 1.129 301 L HN 0.799 nan 8.230 nan 0.000 0.463 302 T N -1.691 112.823 114.554 -0.067 0.000 3.081 302 T HA 0.075 4.429 4.350 0.006 0.000 0.255 302 T C 0.710 175.384 174.700 -0.043 0.000 1.113 302 T CA 0.404 62.473 62.100 -0.053 0.000 1.082 302 T CB 0.151 68.961 68.868 -0.096 0.000 0.939 302 T HN 0.622 nan 8.240 nan 0.000 0.506 303 S N -0.152 115.528 115.700 -0.033 0.000 2.615 303 S HA 0.477 4.951 4.470 0.006 0.000 0.269 303 S C -2.029 172.593 174.600 0.037 0.000 1.161 303 S CA -1.134 57.067 58.200 0.002 0.000 0.817 303 S CB 1.157 64.358 63.200 0.001 0.000 1.131 303 S HN 0.053 nan 8.310 nan 0.000 0.467 304 D N 1.096 121.521 120.400 0.042 0.000 2.443 304 D HA 0.426 5.070 4.640 0.006 0.000 0.239 304 D C -0.894 175.485 176.300 0.131 0.000 1.136 304 D CA 1.008 55.041 54.000 0.056 0.000 0.879 304 D CB 0.090 40.905 40.800 0.025 0.000 1.195 304 D HN 0.533 nan 8.370 nan 0.000 0.443 305 Y N 0.524 120.772 120.300 -0.086 0.000 2.390 305 Y HA 0.172 4.725 4.550 0.005 0.000 0.324 305 Y C -1.187 174.653 175.900 -0.099 0.000 1.151 305 Y CA -0.916 57.089 58.100 -0.159 0.000 1.053 305 Y CB 1.137 39.383 38.460 -0.356 0.000 1.277 305 Y HN 0.243 nan 8.280 nan 0.000 0.432 306 E N 5.734 125.689 120.200 -0.407 0.000 2.194 306 E HA 0.350 4.704 4.350 0.006 0.000 0.284 306 E C -1.676 174.523 176.600 -0.668 0.000 1.035 306 E CA -0.291 55.868 56.400 -0.400 0.000 0.836 306 E CB 1.045 30.618 29.700 -0.212 0.000 1.070 306 E HN 0.377 nan 8.360 nan 0.000 0.401 307 F N 3.638 123.221 119.950 -0.611 0.000 2.499 307 F HA 0.219 4.749 4.527 0.005 0.000 0.333 307 F C -0.189 175.537 175.800 -0.123 0.000 1.138 307 F CA -0.673 57.062 58.000 -0.442 0.000 0.945 307 F CB 0.499 39.341 39.000 -0.264 0.000 1.181 307 F HN 0.576 nan 8.300 nan 0.000 0.435 308 H N 4.063 122.799 119.070 -0.558 0.000 2.626 308 H HA -0.194 4.366 4.556 0.006 0.000 0.317 308 H C 1.397 176.574 175.328 -0.253 0.000 1.140 308 H CA 1.109 56.892 56.048 -0.442 0.000 1.134 308 H CB -1.043 28.368 29.762 -0.586 0.000 1.486 308 H HN 1.200 nan 8.280 nan 0.000 0.417 309 G N -0.988 107.721 108.800 -0.152 0.000 2.168 309 G HA2 -0.312 3.652 3.960 0.006 0.000 0.263 309 G HA3 -0.312 3.652 3.960 0.006 0.000 0.263 309 G C 0.250 175.116 174.900 -0.057 0.000 0.977 309 G CA 0.360 45.407 45.100 -0.089 0.000 0.659 309 G HN 0.478 nan 8.290 nan 0.000 0.533 310 V N 0.335 120.192 119.914 -0.094 0.000 2.459 310 V HA 0.597 4.721 4.120 0.006 0.000 0.295 310 V C 0.321 176.336 176.094 -0.133 0.000 1.029 310 V CA -0.837 61.398 62.300 -0.109 0.000 0.874 310 V CB 1.868 33.562 31.823 -0.215 0.000 0.985 310 V HN 0.341 nan 8.190 nan 0.000 0.438 311 Q N 4.310 124.087 119.800 -0.039 0.000 2.323 311 Q HA 0.465 4.809 4.340 0.006 0.000 0.257 311 Q C -1.082 174.977 176.000 0.097 0.000 1.022 311 Q CA 0.299 56.113 55.803 0.018 0.000 0.919 311 Q CB 0.544 29.337 28.738 0.091 0.000 1.220 311 Q HN 0.673 nan 8.270 nan 0.000 0.427 312 L N 3.267 124.495 121.223 0.007 0.000 2.334 312 L HA 0.576 4.919 4.340 0.006 0.000 0.275 312 L C 0.064 177.011 176.870 0.127 0.000 1.036 312 L CA -0.877 54.032 54.840 0.114 0.000 0.807 312 L CB 1.492 43.527 42.059 -0.040 0.000 1.231 312 L HN 0.489 nan 8.230 nan 0.000 0.438 313 K N 2.159 122.652 120.400 0.155 0.000 2.207 313 K HA 0.282 4.606 4.320 0.006 0.000 0.255 313 K C -0.473 176.168 176.600 0.069 0.000 0.941 313 K CA -0.868 55.396 56.287 -0.038 0.000 0.825 313 K CB 1.708 33.969 32.500 -0.399 0.000 1.119 313 K HN 0.428 nan 8.250 nan 0.000 0.430 314 K N 1.817 122.236 120.400 0.031 0.000 2.530 314 K HA -0.095 4.228 4.320 0.006 0.000 0.280 314 K C 0.559 177.205 176.600 0.075 0.000 1.004 314 K CA 1.796 58.111 56.287 0.046 0.000 1.071 314 K CB -0.134 32.378 32.500 0.021 0.000 0.876 314 K HN 0.850 nan 8.250 nan 0.000 0.487 315 G N 3.095 111.956 108.800 0.102 0.000 2.234 315 G HA2 -0.221 3.743 3.960 0.006 0.000 0.235 315 G HA3 -0.221 3.743 3.960 0.006 0.000 0.235 315 G C -0.369 174.649 174.900 0.198 0.000 0.997 315 G CA 0.129 45.303 45.100 0.123 0.000 0.623 315 G HN 0.732 nan 8.290 nan 0.000 0.514 316 D N 1.773 122.343 120.400 0.284 0.000 2.443 316 D HA 0.384 5.027 4.640 0.006 0.000 0.239 316 D C 0.927 177.464 176.300 0.396 0.000 1.136 316 D CA 0.551 54.824 54.000 0.455 0.000 0.879 316 D CB 0.518 41.774 40.800 0.759 0.000 1.195 316 D HN 0.542 nan 8.370 nan 0.000 0.443 317 Q N 0.841 120.853 119.800 0.353 0.000 2.230 317 Q HA 0.583 4.927 4.340 0.006 0.000 0.248 317 Q C -0.266 175.951 176.000 0.362 0.000 0.915 317 Q CA -0.550 55.409 55.803 0.261 0.000 0.900 317 Q CB 2.308 31.119 28.738 0.122 0.000 1.229 317 Q HN 0.466 nan 8.270 nan 0.000 0.439 318 I N 2.489 123.226 120.570 0.278 0.000 2.478 318 I HA 0.240 4.413 4.170 0.006 0.000 0.287 318 I C -1.579 174.595 176.117 0.095 0.000 1.042 318 I CA -1.082 60.387 61.300 0.282 0.000 1.067 318 I CB 1.186 39.349 38.000 0.272 0.000 1.233 318 I HN 0.496 nan 8.210 nan 0.000 0.431 319 L N 8.336 129.626 121.223 0.112 0.000 2.319 319 L HA 0.406 4.749 4.340 0.006 0.000 0.280 319 L C -1.092 175.791 176.870 0.021 0.000 1.099 319 L CA 0.307 55.166 54.840 0.031 0.000 0.828 319 L CB 0.765 42.866 42.059 0.070 0.000 1.150 319 L HN 0.553 nan 8.230 nan 0.000 0.442 320 L N 7.574 128.777 121.223 -0.034 0.000 2.502 320 L HA 0.389 4.733 4.340 0.006 0.000 0.247 320 L C -2.227 174.691 176.870 0.081 0.000 1.180 320 L CA -1.654 53.123 54.840 -0.106 0.000 0.956 320 L CB 0.923 42.644 42.059 -0.564 0.000 1.282 320 L HN 0.487 nan 8.230 nan 0.000 0.470 321 P HA 0.087 nan 4.420 nan 0.000 0.264 321 P C 0.257 177.545 177.300 -0.020 0.000 1.236 321 P CA -0.029 63.075 63.100 0.006 0.000 0.811 321 P CB 0.942 32.667 31.700 0.041 0.000 0.840 322 Q N 2.744 122.530 119.800 -0.023 0.000 2.152 322 Q HA -0.214 4.129 4.340 0.006 0.000 0.206 322 Q C 1.902 177.819 176.000 -0.137 0.000 0.985 322 Q CA 1.725 57.493 55.803 -0.057 0.000 0.863 322 Q CB -0.590 28.078 28.738 -0.116 0.000 0.904 322 Q HN 0.513 nan 8.270 nan 0.000 0.422 323 M N -0.358 119.097 119.600 -0.241 0.000 2.144 323 M HA -0.220 4.264 4.480 0.006 0.000 0.260 323 M C 1.407 177.582 176.300 -0.208 0.000 1.067 323 M CA 1.550 56.671 55.300 -0.299 0.000 1.095 323 M CB 0.004 32.300 32.600 -0.507 0.000 1.365 323 M HN 0.294 nan 8.290 nan 0.000 0.406 324 L N -0.808 120.327 121.223 -0.146 0.000 2.240 324 L HA -0.103 4.240 4.340 0.006 0.000 0.211 324 L C 2.364 179.185 176.870 -0.082 0.000 1.106 324 L CA 0.536 55.321 54.840 -0.091 0.000 0.793 324 L CB -0.403 41.629 42.059 -0.045 0.000 0.927 324 L HN 0.305 nan 8.230 nan 0.000 0.446 325 S N 0.369 116.025 115.700 -0.073 0.000 2.359 325 S HA -0.149 4.325 4.470 0.006 0.000 0.224 325 S C 1.966 176.530 174.600 -0.061 0.000 1.035 325 S CA 1.464 59.625 58.200 -0.066 0.000 1.018 325 S CB -0.590 62.572 63.200 -0.064 0.000 0.876 325 S HN 0.590 nan 8.310 nan 0.000 0.448 326 G N 0.852 109.619 108.800 -0.055 0.000 2.534 326 G HA2 0.037 4.000 3.960 0.006 0.000 0.217 326 G HA3 0.037 4.000 3.960 0.006 0.000 0.217 326 G C 1.140 175.991 174.900 -0.082 0.000 1.128 326 G CA 0.168 45.242 45.100 -0.044 0.000 0.784 326 G HN 0.446 nan 8.290 nan 0.000 0.542 327 L N 0.201 121.364 121.223 -0.101 0.000 2.509 327 L HA 0.163 4.507 4.340 0.006 0.000 0.222 327 L C 0.620 177.445 176.870 -0.076 0.000 1.123 327 L CA -0.257 54.521 54.840 -0.104 0.000 0.856 327 L CB 0.011 42.002 42.059 -0.114 0.000 0.985 327 L HN 0.019 nan 8.230 nan 0.000 0.456 328 D N 1.097 121.456 120.400 -0.069 0.000 2.401 328 D HA -0.027 4.616 4.640 0.006 0.000 0.254 328 D C 0.922 177.192 176.300 -0.051 0.000 1.192 328 D CA 0.117 54.081 54.000 -0.061 0.000 0.885 328 D CB 1.350 42.111 40.800 -0.065 0.000 1.147 328 D HN 0.114 nan 8.370 nan 0.000 0.478 329 E N 3.036 123.209 120.200 -0.045 0.000 2.265 329 E HA -0.151 4.203 4.350 0.006 0.000 0.196 329 E C 1.573 178.154 176.600 -0.032 0.000 0.996 329 E CA 0.925 57.304 56.400 -0.035 0.000 0.832 329 E CB -0.108 29.574 29.700 -0.030 0.000 0.756 329 E HN 0.480 nan 8.360 nan 0.000 0.491 330 R N 0.511 120.988 120.500 -0.038 0.000 2.276 330 R HA 0.043 4.387 4.340 0.006 0.000 0.203 330 R C 1.526 177.806 176.300 -0.033 0.000 1.017 330 R CA 0.770 56.849 56.100 -0.035 0.000 1.010 330 R CB 0.073 30.348 30.300 -0.042 0.000 0.900 330 R HN 0.293 nan 8.270 nan 0.000 0.469 331 E N -0.254 119.924 120.200 -0.036 0.000 2.290 331 E HA 0.121 4.474 4.350 0.006 0.000 0.199 331 E C -0.115 176.472 176.600 -0.023 0.000 0.912 331 E CA 0.264 56.645 56.400 -0.032 0.000 0.924 331 E CB 0.576 30.251 29.700 -0.041 0.000 0.901 331 E HN 0.199 nan 8.360 nan 0.000 0.487 332 N N 0.578 119.263 118.700 -0.024 0.000 2.454 332 N HA 0.297 5.041 4.740 0.006 0.000 0.291 332 N C -1.083 174.419 175.510 -0.013 0.000 1.079 332 N CA -0.173 52.868 53.050 -0.016 0.000 0.893 332 N CB 2.167 40.642 38.487 -0.021 0.000 1.512 332 N HN -0.024 nan 8.380 nan 0.000 0.497 333 A N 0.498 123.317 122.820 -0.002 0.000 2.483 333 A HA 0.212 4.535 4.320 0.006 0.000 0.238 333 A C 0.787 178.379 177.584 0.013 0.000 1.070 333 A CA 0.039 52.077 52.037 0.002 0.000 0.770 333 A CB -0.200 18.804 19.000 0.006 0.000 1.008 333 A HN 0.978 nan 8.150 nan 0.000 0.497 334 C N 1.563 120.868 119.300 0.009 0.000 3.727 334 C HA -0.098 4.366 4.460 0.006 0.000 0.293 334 C C -0.489 174.520 174.990 0.032 0.000 1.339 334 C CA 0.047 59.079 59.018 0.024 0.000 2.150 334 C CB -2.350 25.412 27.740 0.038 0.000 1.383 334 C HN 0.855 nan 8.230 nan 0.000 0.614 335 P HA -0.148 nan 4.420 nan 0.000 0.222 335 P C 1.357 178.607 177.300 -0.084 0.000 1.147 335 P CA 1.485 64.557 63.100 -0.048 0.000 0.790 335 P CB 0.019 31.683 31.700 -0.059 0.000 0.780 336 M N -1.499 118.070 119.600 -0.052 0.000 2.595 336 M HA 0.052 4.536 4.480 0.006 0.000 0.248 336 M C 0.817 177.089 176.300 -0.046 0.000 1.119 336 M CA 0.188 55.439 55.300 -0.081 0.000 1.079 336 M CB -1.916 30.663 32.600 -0.036 0.000 1.472 336 M HN 0.041 nan 8.290 nan 0.000 0.501 337 H N 0.744 119.757 119.070 -0.096 0.000 2.646 337 H HA 0.373 4.932 4.556 0.006 0.000 0.325 337 H C -0.965 174.291 175.328 -0.120 0.000 1.075 337 H CA -0.356 55.653 56.048 -0.066 0.000 1.421 337 H CB 0.793 30.540 29.762 -0.025 0.000 1.461 337 H HN -0.155 nan 8.280 nan 0.000 0.525 338 V N 6.056 125.617 119.914 -0.588 0.000 2.408 338 V HA 0.116 4.239 4.120 0.006 0.000 0.267 338 V C -0.008 175.657 176.094 -0.715 0.000 1.047 338 V CA -0.200 61.718 62.300 -0.636 0.000 0.937 338 V CB 0.728 32.051 31.823 -0.832 0.000 0.999 338 V HN 0.815 nan 8.190 nan 0.000 0.472 339 D N 4.361 124.488 120.400 -0.456 0.000 2.440 339 D HA 0.338 4.982 4.640 0.006 0.000 0.252 339 D C 0.492 176.802 176.300 0.016 0.000 1.180 339 D CA -0.578 53.276 54.000 -0.243 0.000 0.894 339 D CB 1.005 41.749 40.800 -0.093 0.000 1.111 339 D HN 0.225 nan 8.370 nan 0.000 0.544 340 F N 1.436 121.422 119.950 0.060 0.000 2.408 340 F HA -0.076 4.454 4.527 0.006 0.000 0.300 340 F C 2.441 178.272 175.800 0.051 0.000 1.090 340 F CA 0.801 58.842 58.000 0.068 0.000 1.427 340 F CB -0.787 38.278 39.000 0.109 0.000 1.070 340 F HN 0.379 nan 8.300 nan 0.000 0.549 341 S N -0.640 115.182 115.700 0.204 0.000 2.577 341 S HA 0.077 4.551 4.470 0.006 0.000 0.219 341 S C 0.897 175.555 174.600 0.098 0.000 0.962 341 S CA -0.612 57.668 58.200 0.133 0.000 0.921 341 S CB -0.384 62.878 63.200 0.103 0.000 0.789 341 S HN 0.233 nan 8.310 nan 0.000 0.497 342 R N 1.573 122.130 120.500 0.096 0.000 2.504 342 R HA 0.024 4.368 4.340 0.006 0.000 0.291 342 R C 1.108 177.448 176.300 0.065 0.000 0.974 342 R CA 0.202 56.345 56.100 0.070 0.000 1.077 342 R CB 0.329 30.663 30.300 0.057 0.000 0.926 342 R HN 0.376 nan 8.270 nan 0.000 0.407 343 Q N 2.624 122.455 119.800 0.052 0.000 2.137 343 Q HA -0.071 4.273 4.340 0.006 0.000 0.198 343 Q C 0.140 176.164 176.000 0.039 0.000 0.960 343 Q CA 1.385 57.215 55.803 0.045 0.000 0.847 343 Q CB 0.219 28.979 28.738 0.037 0.000 0.915 343 Q HN 0.439 nan 8.270 nan 0.000 0.448 344 K N 0.898 121.319 120.400 0.034 0.000 2.575 344 K HA 0.283 4.607 4.320 0.006 0.000 0.236 344 K C -1.342 175.275 176.600 0.029 0.000 0.976 344 K CA -0.206 56.097 56.287 0.027 0.000 0.985 344 K CB 1.324 33.834 32.500 0.017 0.000 1.198 344 K HN -0.201 nan 8.250 nan 0.000 0.464 345 V N 3.522 123.462 119.914 0.043 0.000 2.313 345 V HA 0.100 4.223 4.120 0.006 0.000 0.252 345 V C -0.085 176.038 176.094 0.049 0.000 1.112 345 V CA -0.254 62.085 62.300 0.066 0.000 0.984 345 V CB 0.530 32.419 31.823 0.111 0.000 1.157 345 V HN 0.630 nan 8.190 nan 0.000 0.493 346 S N 4.563 120.273 115.700 0.016 0.000 2.513 346 S HA 0.643 5.116 4.470 0.006 0.000 0.276 346 S C -0.277 174.332 174.600 0.014 0.000 1.254 346 S CA -0.391 57.789 58.200 -0.034 0.000 1.053 346 S CB 0.456 63.637 63.200 -0.033 0.000 0.958 346 S HN 1.075 nan 8.310 nan 0.000 0.491 347 H N -1.236 117.808 119.070 -0.044 0.000 2.987 347 H HA 0.533 5.092 4.556 0.006 0.000 0.316 347 H C -0.580 174.714 175.328 -0.057 0.000 1.380 347 H CA -0.847 55.155 56.048 -0.077 0.000 1.160 347 H CB 0.467 30.163 29.762 -0.110 0.000 1.865 347 H HN 0.348 nan 8.280 nan 0.000 0.521 348 T N -1.726 112.899 114.554 0.118 0.000 3.448 348 T HA 0.181 4.535 4.350 0.006 0.000 0.271 348 T C 0.414 175.165 174.700 0.086 0.000 1.002 348 T CA 0.078 62.231 62.100 0.087 0.000 0.995 348 T CB -0.369 68.501 68.868 0.003 0.000 1.153 348 T HN 0.629 nan 8.240 nan 0.000 0.510 349 T N 1.262 115.922 114.554 0.177 0.000 2.833 349 T HA 0.051 4.405 4.350 0.006 0.000 0.269 349 T C 0.422 174.908 174.700 -0.357 0.000 1.054 349 T CA 1.167 63.089 62.100 -0.297 0.000 1.135 349 T CB -0.359 68.051 68.868 -0.763 0.000 0.869 349 T HN 0.489 nan 8.240 nan 0.000 0.466 350 F N 1.242 121.195 119.950 0.005 0.000 2.660 350 F HA 0.474 5.005 4.527 0.006 0.000 0.297 350 F C 1.578 177.340 175.800 -0.063 0.000 1.132 350 F CA -0.374 57.598 58.000 -0.048 0.000 1.372 350 F CB -0.538 38.439 39.000 -0.038 0.000 1.003 350 F HN 0.274 nan 8.300 nan 0.000 0.524 351 G N 0.104 108.927 108.800 0.038 0.000 2.698 351 G HA2 -0.098 3.865 3.960 0.006 0.000 0.225 351 G HA3 -0.098 3.865 3.960 0.006 0.000 0.225 351 G C -1.420 173.475 174.900 -0.009 0.000 1.345 351 G CA -0.615 44.421 45.100 -0.107 0.000 0.871 351 G HN 0.546 nan 8.290 nan 0.000 0.540 352 H N -1.048 117.882 119.070 -0.234 0.000 3.112 352 H HA 0.676 5.235 4.556 0.006 0.000 0.347 352 H C 0.545 175.880 175.328 0.011 0.000 1.188 352 H CA 1.859 57.864 56.048 -0.072 0.000 1.240 352 H CB 1.277 31.039 29.762 0.001 0.000 1.920 352 H HN 2.655 nan 8.280 nan 0.000 0.535 353 G N 1.204 109.766 108.800 -0.397 0.000 2.527 353 G HA2 -0.249 3.715 3.960 0.006 0.000 0.227 353 G HA3 -0.249 3.715 3.960 0.006 0.000 0.227 353 G C 1.064 175.943 174.900 -0.035 0.000 1.291 353 G CA 0.510 45.547 45.100 -0.105 0.000 0.904 353 G HN 1.386 nan 8.290 nan 0.000 0.577 354 S N -0.953 114.768 115.700 0.035 0.000 2.515 354 S HA 0.012 4.486 4.470 0.006 0.000 0.231 354 S C 1.277 175.758 174.600 -0.198 0.000 0.987 354 S CA 1.699 59.837 58.200 -0.103 0.000 0.936 354 S CB -0.222 62.852 63.200 -0.212 0.000 0.766 354 S HN 0.730 nan 8.310 nan 0.000 0.528 355 H N 0.467 119.528 119.070 -0.014 0.000 2.505 355 H HA 0.333 4.893 4.556 0.007 0.000 0.289 355 H C 0.114 175.423 175.328 -0.031 0.000 1.052 355 H CA -0.597 55.446 56.048 -0.009 0.000 1.156 355 H CB -0.040 29.730 29.762 0.014 0.000 1.507 355 H HN 0.298 nan 8.280 nan 0.000 0.548 356 L N 1.908 123.145 121.223 0.024 0.000 2.653 356 L HA -0.127 4.217 4.340 0.006 0.000 0.288 356 L C 0.650 177.518 176.870 -0.003 0.000 1.243 356 L CA 0.245 55.086 54.840 0.001 0.000 0.906 356 L CB -0.072 41.969 42.059 -0.030 0.000 1.154 356 L HN 0.346 nan 8.230 nan 0.000 0.498 357 C N 6.108 125.413 119.300 0.007 0.000 2.437 357 C HA -0.018 4.446 4.460 0.006 0.000 0.399 357 C C 1.874 176.777 174.990 -0.145 0.000 1.478 357 C CA -0.191 58.808 59.018 -0.033 0.000 1.538 357 C CB -1.207 26.540 27.740 0.012 0.000 2.506 357 C HN 0.869 nan 8.230 nan 0.000 0.603 358 L N 4.949 126.119 121.223 -0.089 0.000 2.446 358 L HA 0.185 4.529 4.340 0.006 0.000 0.219 358 L C 2.373 179.157 176.870 -0.144 0.000 1.116 358 L CA 1.110 55.892 54.840 -0.097 0.000 0.844 358 L CB -0.338 41.712 42.059 -0.016 0.000 0.970 358 L HN 0.974 nan 8.230 nan 0.000 0.457 359 G N -0.464 108.242 108.800 -0.156 0.000 3.141 359 G HA2 -0.073 3.891 3.960 0.006 0.000 0.218 359 G HA3 -0.073 3.891 3.960 0.006 0.000 0.218 359 G C 1.347 176.069 174.900 -0.298 0.000 1.170 359 G CA -0.054 44.962 45.100 -0.141 0.000 0.769 359 G HN 0.512 nan 8.290 nan 0.000 0.546 360 Q N -0.215 119.212 119.800 -0.620 0.000 2.224 360 Q HA -0.138 4.206 4.340 0.006 0.000 0.203 360 Q C 1.746 177.322 176.000 -0.706 0.000 0.970 360 Q CA 1.112 56.253 55.803 -1.103 0.000 0.865 360 Q CB -0.464 27.186 28.738 -1.814 0.000 0.922 360 Q HN 0.468 nan 8.270 nan 0.000 0.445 361 H N 0.561 119.476 119.070 -0.259 0.000 2.363 361 H HA -0.047 4.513 4.556 0.006 0.000 0.301 361 H C 2.169 177.455 175.328 -0.070 0.000 1.074 361 H CA 1.252 57.220 56.048 -0.134 0.000 1.354 361 H CB -0.207 29.500 29.762 -0.092 0.000 1.397 361 H HN 0.251 nan 8.280 nan 0.000 0.516 362 L N 1.315 122.552 121.223 0.024 0.000 2.017 362 L HA -0.070 4.273 4.340 0.006 0.000 0.208 362 L C 2.552 179.442 176.870 0.033 0.000 1.073 362 L CA 1.825 56.682 54.840 0.029 0.000 0.745 362 L CB -0.909 41.162 42.059 0.020 0.000 0.894 362 L HN 0.183 nan 8.230 nan 0.000 0.432 363 A N -0.314 122.506 122.820 0.000 0.000 1.865 363 A HA -0.237 4.086 4.320 0.006 0.000 0.217 363 A C 2.430 180.092 177.584 0.129 0.000 1.191 363 A CA 1.950 54.034 52.037 0.079 0.000 0.623 363 A CB -0.619 18.462 19.000 0.134 0.000 0.826 363 A HN 0.506 nan 8.150 nan 0.000 0.444 364 R N -0.978 119.576 120.500 0.091 0.000 2.105 364 R HA -0.099 4.245 4.340 0.006 0.000 0.239 364 R C 2.442 178.829 176.300 0.145 0.000 1.135 364 R CA 1.304 57.483 56.100 0.132 0.000 0.967 364 R CB -0.306 30.058 30.300 0.105 0.000 0.861 364 R HN 0.421 nan 8.270 nan 0.000 0.442 365 R N 0.897 121.474 120.500 0.128 0.000 2.081 365 R HA -0.126 4.218 4.340 0.006 0.000 0.235 365 R C 2.034 178.462 176.300 0.213 0.000 1.131 365 R CA 1.357 57.543 56.100 0.143 0.000 0.960 365 R CB -0.294 30.074 30.300 0.113 0.000 0.856 365 R HN 0.448 nan 8.270 nan 0.000 0.436 366 E N 0.399 120.737 120.200 0.231 0.000 2.110 366 E HA -0.133 4.221 4.350 0.006 0.000 0.193 366 E C 2.110 178.992 176.600 0.469 0.000 0.988 366 E CA 0.967 57.605 56.400 0.397 0.000 0.804 366 E CB -0.139 29.693 29.700 0.221 0.000 0.745 366 E HN 0.291 nan 8.360 nan 0.000 0.458 367 I N 0.817 121.593 120.570 0.343 0.000 2.163 367 I HA -0.268 3.906 4.170 0.006 0.000 0.240 367 I C 2.335 178.599 176.117 0.245 0.000 1.081 367 I CA 1.084 62.584 61.300 0.333 0.000 1.353 367 I CB -0.171 38.034 38.000 0.342 0.000 1.054 367 I HN 0.078 nan 8.210 nan 0.000 0.407 368 I N -0.118 120.571 120.570 0.198 0.000 2.252 368 I HA -0.242 3.932 4.170 0.006 0.000 0.245 368 I C 2.511 178.708 176.117 0.134 0.000 1.102 368 I CA 1.077 62.460 61.300 0.138 0.000 1.385 368 I CB -0.292 37.775 38.000 0.112 0.000 1.064 368 I HN 0.019 nan 8.210 nan 0.000 0.414 369 V N 0.523 120.540 119.914 0.173 0.000 2.332 369 V HA -0.303 3.820 4.120 0.006 0.000 0.248 369 V C 2.507 178.664 176.094 0.104 0.000 1.055 369 V CA 2.508 64.900 62.300 0.153 0.000 1.038 369 V CB -0.949 31.013 31.823 0.232 0.000 0.651 369 V HN 0.474 nan 8.190 nan 0.000 0.450 370 T N 0.431 115.064 114.554 0.132 0.000 2.708 370 T HA -0.157 4.197 4.350 0.006 0.000 0.266 370 T C 1.888 176.623 174.700 0.057 0.000 1.037 370 T CA 1.673 63.810 62.100 0.062 0.000 1.146 370 T CB -0.327 68.644 68.868 0.171 0.000 0.865 370 T HN 0.296 nan 8.240 nan 0.000 0.435 371 L N 0.434 121.704 121.223 0.079 0.000 2.012 371 L HA -0.142 4.201 4.340 0.006 0.000 0.210 371 L C 2.747 179.666 176.870 0.081 0.000 1.073 371 L CA 1.502 56.382 54.840 0.066 0.000 0.748 371 L CB -0.485 41.607 42.059 0.055 0.000 0.891 371 L HN 0.228 nan 8.230 nan 0.000 0.431 372 K N -0.389 120.052 120.400 0.067 0.000 2.001 372 K HA -0.143 4.180 4.320 0.006 0.000 0.208 372 K C 2.048 178.672 176.600 0.041 0.000 1.048 372 K CA 1.110 57.428 56.287 0.053 0.000 0.932 372 K CB -0.087 32.441 32.500 0.047 0.000 0.715 372 K HN 0.226 nan 8.250 nan 0.000 0.437 373 E N 0.024 120.244 120.200 0.034 0.000 2.216 373 E HA -0.150 4.204 4.350 0.006 0.000 0.192 373 E C 1.623 178.196 176.600 -0.044 0.000 0.988 373 E CA 0.512 56.907 56.400 -0.008 0.000 0.834 373 E CB -0.127 29.566 29.700 -0.011 0.000 0.772 373 E HN 0.451 nan 8.360 nan 0.000 0.479 374 W N 1.350 122.529 121.300 -0.202 0.000 2.378 374 W HA -0.075 4.589 4.660 0.007 0.000 0.313 374 W C 1.717 178.109 176.519 -0.211 0.000 1.197 374 W CA 0.902 58.072 57.345 -0.291 0.000 1.304 374 W CB -0.289 28.941 29.460 -0.384 0.000 1.148 374 W HN 0.019 nan 8.180 nan 0.000 0.494 375 L N 0.363 121.684 121.223 0.163 0.000 2.201 375 L HA -0.179 4.164 4.340 0.006 0.000 0.212 375 L C 2.349 179.222 176.870 0.005 0.000 1.105 375 L CA 1.407 56.328 54.840 0.134 0.000 0.775 375 L CB -1.113 41.044 42.059 0.163 0.000 0.913 375 L HN -0.153 nan 8.230 nan 0.000 0.440 376 T N -0.468 114.067 114.554 -0.032 0.000 2.759 376 T HA -0.175 4.179 4.350 0.006 0.000 0.269 376 T C 2.031 176.661 174.700 -0.118 0.000 1.042 376 T CA 1.423 63.488 62.100 -0.058 0.000 1.140 376 T CB -0.053 68.786 68.868 -0.049 0.000 0.864 376 T HN 0.360 nan 8.240 nan 0.000 0.455 377 R N -0.383 119.983 120.500 -0.224 0.000 2.167 377 R HA 0.367 4.710 4.340 0.006 0.000 0.201 377 R C 0.451 176.512 176.300 -0.398 0.000 1.024 377 R CA 0.476 56.398 56.100 -0.297 0.000 1.053 377 R CB 0.606 30.683 30.300 -0.373 0.000 0.987 377 R HN 0.288 nan 8.270 nan 0.000 0.493 378 I N 2.446 122.684 120.570 -0.554 0.000 2.862 378 I HA 0.196 4.370 4.170 0.006 0.000 0.285 378 I C -2.014 174.020 176.117 -0.139 0.000 1.339 378 I CA -1.570 59.355 61.300 -0.626 0.000 1.002 378 I CB 2.003 39.128 38.000 -1.458 0.000 1.618 378 I HN -0.129 nan 8.210 nan 0.000 0.593 379 P HA -0.059 nan 4.420 nan 0.000 0.225 379 P C 0.182 177.577 177.300 0.159 0.000 1.156 379 P CA 1.171 64.341 63.100 0.118 0.000 0.787 379 P CB 0.428 32.153 31.700 0.040 0.000 0.802 380 D N 0.011 120.510 120.400 0.165 0.000 2.469 380 D HA 0.376 5.020 4.640 0.006 0.000 0.251 380 D C -0.922 175.543 176.300 0.275 0.000 1.173 380 D CA -0.747 53.314 54.000 0.102 0.000 0.882 380 D CB 0.581 41.426 40.800 0.076 0.000 1.129 380 D HN -0.053 nan 8.370 nan 0.000 0.549 381 F N 0.200 120.215 119.950 0.107 0.000 2.711 381 F HA 0.799 5.330 4.527 0.006 0.000 0.313 381 F C -1.069 174.812 175.800 0.135 0.000 1.141 381 F CA -0.857 57.270 58.000 0.213 0.000 0.941 381 F CB 1.181 40.340 39.000 0.265 0.000 1.349 381 F HN 0.038 nan 8.300 nan 0.000 0.464 382 S N 1.010 116.897 115.700 0.312 0.000 2.638 382 S HA 0.593 5.067 4.470 0.006 0.000 0.274 382 S C -1.153 173.561 174.600 0.190 0.000 1.157 382 S CA -0.862 57.409 58.200 0.117 0.000 0.826 382 S CB 1.745 64.983 63.200 0.062 0.000 1.139 382 S HN 0.624 nan 8.310 nan 0.000 0.474 383 I N 1.991 122.616 120.570 0.092 0.000 2.752 383 I HA 0.181 4.355 4.170 0.006 0.000 0.287 383 I C 1.119 177.284 176.117 0.079 0.000 1.188 383 I CA -0.177 61.173 61.300 0.083 0.000 1.427 383 I CB -0.288 37.733 38.000 0.036 0.000 1.365 383 I HN 0.862 nan 8.210 nan 0.000 0.585 384 A N 8.647 131.514 122.820 0.078 0.000 2.520 384 A HA 0.255 4.579 4.320 0.006 0.000 0.235 384 A C -2.053 175.551 177.584 0.033 0.000 1.065 384 A CA -0.750 51.318 52.037 0.052 0.000 0.764 384 A CB -0.924 18.102 19.000 0.043 0.000 1.002 384 A HN 0.538 nan 8.150 nan 0.000 0.502 385 P HA 0.190 nan 4.420 nan 0.000 0.261 385 P C 1.002 178.310 177.300 0.013 0.000 1.183 385 P CA 1.940 65.048 63.100 0.014 0.000 0.761 385 P CB 0.334 32.038 31.700 0.008 0.000 0.785 386 G N 2.125 110.932 108.800 0.011 0.000 2.155 386 G HA2 -0.192 3.772 3.960 0.006 0.000 0.257 386 G HA3 -0.192 3.772 3.960 0.006 0.000 0.257 386 G C 0.415 175.322 174.900 0.012 0.000 0.983 386 G CA 0.045 45.151 45.100 0.010 0.000 0.676 386 G HN 0.866 nan 8.290 nan 0.000 0.528 387 A N -0.508 122.322 122.820 0.016 0.000 2.363 387 A HA 0.738 5.062 4.320 0.006 0.000 0.270 387 A C 0.261 177.854 177.584 0.015 0.000 1.121 387 A CA 0.062 52.111 52.037 0.019 0.000 0.800 387 A CB 0.527 19.544 19.000 0.028 0.000 1.052 387 A HN 0.494 nan 8.150 nan 0.000 0.493 388 Q N 1.796 121.603 119.800 0.013 0.000 2.357 388 Q HA 0.397 4.740 4.340 0.006 0.000 0.266 388 Q C -0.810 175.193 176.000 0.005 0.000 1.021 388 Q CA -0.511 55.295 55.803 0.005 0.000 0.784 388 Q CB 1.893 30.633 28.738 0.003 0.000 1.243 388 Q HN 0.632 nan 8.270 nan 0.000 0.465 389 I N 2.705 123.273 120.570 -0.004 0.000 2.452 389 I HA 0.060 4.234 4.170 0.006 0.000 0.287 389 I C 0.169 176.265 176.117 -0.035 0.000 1.079 389 I CA 0.007 61.310 61.300 0.005 0.000 1.387 389 I CB 0.519 38.534 38.000 0.024 0.000 1.404 389 I HN 0.627 nan 8.210 nan 0.000 0.522 390 Q N 6.802 126.620 119.800 0.030 0.000 2.290 390 Q HA 0.336 4.680 4.340 0.006 0.000 0.259 390 Q C -0.912 175.205 176.000 0.196 0.000 0.941 390 Q CA -0.236 55.596 55.803 0.049 0.000 0.912 390 Q CB 0.988 29.762 28.738 0.059 0.000 1.244 390 Q HN 0.589 nan 8.270 nan 0.000 0.441 391 H N 1.763 120.899 119.070 0.109 0.000 2.517 391 H HA 0.583 5.142 4.556 0.005 0.000 0.346 391 H C -0.489 174.922 175.328 0.139 0.000 1.222 391 H CA -1.101 55.037 56.048 0.150 0.000 1.314 391 H CB 1.407 31.331 29.762 0.270 0.000 1.609 391 H HN 0.549 nan 8.280 nan 0.000 0.571 392 K N 0.153 120.726 120.400 0.287 0.000 2.469 392 K HA 0.543 4.867 4.320 0.006 0.000 0.254 392 K C -1.287 175.458 176.600 0.241 0.000 0.939 392 K CA -0.915 55.499 56.287 0.211 0.000 0.812 392 K CB 2.569 35.155 32.500 0.143 0.000 1.301 392 K HN 0.372 nan 8.250 nan 0.000 0.433 393 S N 0.324 116.168 115.700 0.239 0.000 2.568 393 S HA 0.911 5.385 4.470 0.006 0.000 0.302 393 S C -0.500 174.236 174.600 0.228 0.000 1.082 393 S CA 0.193 58.564 58.200 0.285 0.000 1.009 393 S CB 1.530 64.943 63.200 0.355 0.000 1.069 393 S HN 1.008 nan 8.310 nan 0.000 0.500 394 G N 2.405 111.303 108.800 0.163 0.000 2.393 394 G HA2 0.217 4.181 3.960 0.006 0.000 0.264 394 G HA3 0.217 4.181 3.960 0.006 0.000 0.264 394 G C 0.278 175.120 174.900 -0.097 0.000 1.221 394 G CA -0.328 44.770 45.100 -0.004 0.000 0.912 394 G HN 0.549 nan 8.290 nan 0.000 0.483 395 I N 0.121 120.617 120.570 -0.122 0.000 2.208 395 I HA -0.023 4.151 4.170 0.006 0.000 0.245 395 I C 0.929 176.952 176.117 -0.156 0.000 1.097 395 I CA 1.590 62.741 61.300 -0.247 0.000 1.363 395 I CB -0.849 36.873 38.000 -0.464 0.000 1.051 395 I HN 0.024 nan 8.210 nan 0.000 0.413 396 V N 0.773 120.660 119.914 -0.046 0.000 2.540 396 V HA 0.307 4.430 4.120 0.006 0.000 0.302 396 V C 0.151 176.271 176.094 0.043 0.000 1.035 396 V CA -0.568 61.724 62.300 -0.014 0.000 0.873 396 V CB 1.848 33.690 31.823 0.032 0.000 0.992 396 V HN 0.104 nan 8.190 nan 0.000 0.428 397 S N 2.122 117.856 115.700 0.058 0.000 2.672 397 S HA 0.906 5.380 4.470 0.006 0.000 0.276 397 S C 0.404 175.170 174.600 0.276 0.000 1.207 397 S CA 0.093 58.395 58.200 0.170 0.000 1.002 397 S CB 1.772 65.052 63.200 0.134 0.000 0.998 397 S HN 1.188 nan 8.310 nan 0.000 0.542 398 G N -0.451 108.475 108.800 0.211 0.000 2.682 398 G HA2 0.561 4.525 3.960 0.006 0.000 0.303 398 G HA3 0.561 4.525 3.960 0.006 0.000 0.303 398 G C -1.927 172.765 174.900 -0.346 0.000 1.341 398 G CA -0.479 44.516 45.100 -0.174 0.000 0.784 398 G HN 0.623 nan 8.290 nan 0.000 0.497 399 V N 1.017 120.663 119.914 -0.447 0.000 2.448 399 V HA 0.290 4.414 4.120 0.006 0.000 0.295 399 V C 0.935 176.991 176.094 -0.063 0.000 1.025 399 V CA -0.430 61.720 62.300 -0.250 0.000 0.859 399 V CB 1.354 32.944 31.823 -0.388 0.000 0.988 399 V HN 0.867 nan 8.190 nan 0.000 0.431 400 Q N 2.995 122.819 119.800 0.041 0.000 2.079 400 Q HA 0.133 4.477 4.340 0.006 0.000 0.200 400 Q C 0.664 176.683 176.000 0.033 0.000 0.974 400 Q CA 1.550 57.378 55.803 0.041 0.000 0.840 400 Q CB 0.295 29.071 28.738 0.063 0.000 0.898 400 Q HN 0.875 nan 8.270 nan 0.000 0.430 401 A N 0.226 123.072 122.820 0.044 0.000 2.589 401 A HA 0.545 4.868 4.320 0.006 0.000 0.296 401 A C -1.852 175.769 177.584 0.062 0.000 1.062 401 A CA -0.603 51.464 52.037 0.050 0.000 0.686 401 A CB 1.603 20.633 19.000 0.049 0.000 1.282 401 A HN 0.108 nan 8.150 nan 0.000 0.404 402 L N 3.030 124.305 121.223 0.086 0.000 2.481 402 L HA 0.475 4.819 4.340 0.006 0.000 0.255 402 L C -2.630 174.318 176.870 0.130 0.000 1.192 402 L CA -1.557 53.340 54.840 0.094 0.000 0.924 402 L CB 1.674 43.788 42.059 0.091 0.000 1.179 402 L HN 0.444 nan 8.230 nan 0.000 0.491 403 P HA 0.253 nan 4.420 nan 0.000 0.282 403 P C -0.939 176.444 177.300 0.139 0.000 1.274 403 P CA 0.048 63.216 63.100 0.114 0.000 0.770 403 P CB 1.024 32.768 31.700 0.072 0.000 0.867 404 L N 3.952 125.300 121.223 0.209 0.000 2.333 404 L HA 0.711 5.054 4.340 0.006 0.000 0.269 404 L C 0.518 177.546 176.870 0.263 0.000 1.010 404 L CA -1.210 53.817 54.840 0.312 0.000 0.818 404 L CB 2.168 44.508 42.059 0.468 0.000 1.306 404 L HN 0.216 nan 8.230 nan 0.000 0.430 405 V N -1.295 118.801 119.914 0.303 0.000 3.040 405 V HA 0.819 4.942 4.120 0.006 0.000 0.312 405 V C -1.602 174.730 176.094 0.395 0.000 1.115 405 V CA -0.612 61.741 62.300 0.089 0.000 0.998 405 V CB 1.820 33.646 31.823 0.004 0.000 1.042 405 V HN 0.973 nan 8.190 nan 0.000 0.433 406 W N 0.455 121.825 121.300 0.117 0.000 3.059 406 W HA 0.718 5.382 4.660 0.006 0.000 0.329 406 W C -1.661 174.894 176.519 0.060 0.000 1.246 406 W CA -0.682 56.731 57.345 0.113 0.000 1.190 406 W CB 0.856 30.410 29.460 0.156 0.000 1.423 406 W HN 0.685 nan 8.180 nan 0.000 0.571 407 D N 2.148 122.707 120.400 0.266 0.000 2.316 407 D HA 0.328 4.971 4.640 0.006 0.000 0.245 407 D C -1.406 175.042 176.300 0.247 0.000 1.171 407 D CA -2.408 51.681 54.000 0.148 0.000 0.856 407 D CB 1.827 42.694 40.800 0.112 0.000 1.090 407 D HN 0.064 nan 8.370 nan 0.000 0.476 408 P HA -0.128 nan 4.420 nan 0.000 0.218 408 P C 0.922 178.301 177.300 0.131 0.000 1.146 408 P CA 1.200 64.424 63.100 0.207 0.000 0.813 408 P CB 0.155 31.915 31.700 0.099 0.000 0.778 409 A N -0.492 122.382 122.820 0.090 0.000 2.125 409 A HA -0.149 4.175 4.320 0.006 0.000 0.219 409 A C 1.993 179.612 177.584 0.059 0.000 1.156 409 A CA 2.088 54.161 52.037 0.060 0.000 0.671 409 A CB -1.643 17.383 19.000 0.044 0.000 0.794 409 A HN 0.366 nan 8.150 nan 0.000 0.459 410 T N -2.716 111.889 114.554 0.085 0.000 3.086 410 T HA 0.196 4.550 4.350 0.006 0.000 0.250 410 T C 0.774 175.497 174.700 0.038 0.000 1.074 410 T CA 0.631 62.770 62.100 0.065 0.000 0.988 410 T CB -0.753 68.167 68.868 0.087 0.000 0.988 410 T HN 0.514 nan 8.240 nan 0.000 0.530 411 T N -0.808 113.767 114.554 0.036 0.000 2.897 411 T HA 0.577 4.931 4.350 0.006 0.000 0.278 411 T C -0.708 173.968 174.700 -0.039 0.000 0.981 411 T CA -0.946 61.132 62.100 -0.037 0.000 0.973 411 T CB 1.959 70.800 68.868 -0.045 0.000 1.092 411 T HN 0.239 nan 8.240 nan 0.000 0.543 412 K N 0.317 120.669 120.400 -0.079 0.000 2.578 412 K HA 0.591 4.915 4.320 0.006 0.000 0.250 412 K C -0.960 175.595 176.600 -0.075 0.000 0.955 412 K CA -0.827 55.424 56.287 -0.060 0.000 0.825 412 K CB 1.679 34.146 32.500 -0.055 0.000 1.151 412 K HN 0.917 nan 8.250 nan 0.000 0.432 413 A N 3.730 126.519 122.820 -0.050 0.000 2.409 413 A HA 0.351 4.675 4.320 0.006 0.000 0.267 413 A C 0.142 177.702 177.584 -0.041 0.000 1.127 413 A CA -0.463 51.545 52.037 -0.048 0.000 0.795 413 A CB 0.456 19.439 19.000 -0.028 0.000 1.061 413 A HN 0.489 nan 8.150 nan 0.000 0.502 414 V N 0.000 119.887 119.914 -0.045 0.000 2.409 414 V HA 0.000 4.124 4.120 0.006 0.000 0.244 414 V CA 0.000 62.281 62.300 -0.032 0.000 1.235 414 V CB 0.000 31.803 31.823 -0.033 0.000 1.184 414 V HN 0.000 nan 8.190 nan 0.000 0.556