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 1xa1_1_A DATA FIRST_RESID 8 DATA SEQUENCE NYKKPLHNDY QILDKSKIFG SNSGSFVMYS MKKDKYYIYN EKESRKRYSP DATA SEQUENCE NSTYKIYLAM FGLDRHIIND ENSRMSWNHK HYPFDAWNKE QDLNTAMQNS DATA SEQUENCE VNWYFERISD QIPKNYTATQ LKQLNYGNKN LGSYKSYWME DSLKISNLEQ DATA SEQUENCE VIVFKNMMEX XNHFSKKAKN QLSSSLLIKK NEKYELYGKT GTGIVNGKYN DATA SEQUENCE NGWFVGYVIT NHDKYYFATH LSDGKPSGKN AELISEKILK EMGVLN 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 8 N HA 0.000 nan 4.740 nan 0.000 0.220 8 N C 0.000 175.540 175.510 0.051 0.000 1.280 8 N CA 0.000 53.047 53.050 -0.005 0.000 0.885 8 N CB 0.000 38.477 38.487 -0.017 0.000 1.341 9 Y N 2.193 122.448 120.300 -0.075 0.000 2.404 9 Y HA 0.303 4.844 4.550 -0.015 0.000 0.344 9 Y C 0.984 176.840 175.900 -0.073 0.000 0.995 9 Y CA -0.080 57.974 58.100 -0.077 0.000 1.201 9 Y CB 0.469 38.876 38.460 -0.088 0.000 1.151 9 Y HN 0.510 nan 8.280 nan 0.000 0.517 10 K N 3.271 123.417 120.400 -0.424 0.000 2.373 10 K HA 0.170 4.481 4.320 -0.015 0.000 0.200 10 K C 0.104 176.390 176.600 -0.523 0.000 1.054 10 K CA -0.059 56.000 56.287 -0.380 0.000 1.065 10 K CB 0.125 32.512 32.500 -0.188 0.000 0.886 10 K HN 0.361 nan 8.250 nan 0.000 0.546 11 K N 2.634 122.526 120.400 -0.846 0.000 2.484 11 K HA 0.083 4.394 4.320 -0.015 0.000 0.280 11 K C -2.078 174.206 176.600 -0.525 0.000 1.013 11 K CA -1.591 54.338 56.287 -0.596 0.000 1.029 11 K CB 0.111 32.315 32.500 -0.493 0.000 0.902 11 K HN -0.040 nan 8.250 nan 0.000 0.481 12 P HA -0.073 nan 4.420 nan 0.000 0.266 12 P C -1.062 176.009 177.300 -0.382 0.000 1.195 12 P CA -0.276 62.654 63.100 -0.285 0.000 0.768 12 P CB 0.423 32.012 31.700 -0.185 0.000 0.838 13 L N 4.300 125.391 121.223 -0.220 0.000 2.255 13 L HA 0.207 4.538 4.340 -0.015 0.000 0.289 13 L C 0.582 177.456 176.870 0.007 0.000 1.046 13 L CA 0.011 54.752 54.840 -0.165 0.000 0.816 13 L CB -0.289 41.685 42.059 -0.143 0.000 1.197 13 L HN 0.425 nan 8.230 nan 0.000 0.427 14 H N 3.103 122.205 119.070 0.054 0.000 2.669 14 H HA 0.146 4.693 4.556 -0.015 0.000 0.297 14 H C 0.044 175.441 175.328 0.115 0.000 1.071 14 H CA -0.104 55.986 56.048 0.070 0.000 1.182 14 H CB 0.045 29.838 29.762 0.052 0.000 1.343 14 H HN 0.550 nan 8.280 nan 0.000 0.582 15 N N 0.939 119.802 118.700 0.271 0.000 2.362 15 N HA -0.003 4.728 4.740 -0.015 0.000 0.298 15 N C -1.122 174.529 175.510 0.234 0.000 1.048 15 N CA -0.634 52.593 53.050 0.296 0.000 0.858 15 N CB 1.311 40.079 38.487 0.468 0.000 1.218 15 N HN 0.138 nan 8.380 nan 0.000 0.488 16 D N 3.523 123.999 120.400 0.126 0.000 2.545 16 D HA 0.044 4.675 4.640 -0.015 0.000 0.227 16 D C -0.109 176.191 176.300 -0.000 0.000 1.150 16 D CA 0.265 54.263 54.000 -0.002 0.000 1.046 16 D CB -0.584 40.208 40.800 -0.013 0.000 1.098 16 D HN 0.424 nan 8.370 nan 0.000 0.502 17 Y N -0.544 119.789 120.300 0.056 0.000 2.298 17 Y HA 0.416 4.957 4.550 -0.016 0.000 0.329 17 Y C 0.523 176.418 175.900 -0.008 0.000 1.293 17 Y CA -1.361 56.762 58.100 0.038 0.000 1.388 17 Y CB 0.582 39.119 38.460 0.129 0.000 1.309 17 Y HN -0.063 nan 8.280 nan 0.000 0.544 18 Q N 2.555 122.443 119.800 0.147 0.000 2.303 18 Q HA 0.357 4.688 4.340 -0.015 0.000 0.257 18 Q C -1.365 174.843 176.000 0.347 0.000 0.941 18 Q CA -0.695 55.185 55.803 0.128 0.000 0.931 18 Q CB 0.999 29.765 28.738 0.046 0.000 1.215 18 Q HN 0.779 nan 8.270 nan 0.000 0.437 19 I N 4.535 125.276 120.570 0.285 0.000 2.634 19 I HA 0.244 4.405 4.170 -0.015 0.000 0.284 19 I C -1.134 175.156 176.117 0.288 0.000 1.124 19 I CA 0.248 61.741 61.300 0.322 0.000 1.417 19 I CB 0.334 38.467 38.000 0.221 0.000 1.396 19 I HN 0.761 nan 8.210 nan 0.000 0.571 20 L N 5.829 127.246 121.223 0.322 0.000 2.341 20 L HA 0.490 4.821 4.340 -0.015 0.000 0.267 20 L C -1.101 175.930 176.870 0.269 0.000 1.009 20 L CA -0.914 54.095 54.840 0.281 0.000 0.819 20 L CB 1.826 44.090 42.059 0.341 0.000 1.323 20 L HN 0.482 nan 8.230 nan 0.000 0.425 21 D N 1.556 122.022 120.400 0.110 0.000 2.420 21 D HA 0.219 4.850 4.640 -0.015 0.000 0.255 21 D C -0.348 175.791 176.300 -0.267 0.000 1.185 21 D CA -0.381 53.625 54.000 0.011 0.000 0.904 21 D CB 0.958 41.789 40.800 0.051 0.000 1.102 21 D HN 0.179 nan 8.370 nan 0.000 0.534 22 K N 1.811 121.711 120.400 -0.833 0.000 2.576 22 K HA 0.105 4.416 4.320 -0.015 0.000 0.209 22 K C 1.436 177.649 176.600 -0.645 0.000 1.049 22 K CA -0.030 55.834 56.287 -0.704 0.000 1.140 22 K CB 0.284 32.423 32.500 -0.603 0.000 0.871 22 K HN 0.423 nan 8.250 nan 0.000 0.479 23 S N 0.208 115.618 115.700 -0.482 0.000 2.383 23 S HA -0.208 4.253 4.470 -0.015 0.000 0.229 23 S C 2.012 176.604 174.600 -0.013 0.000 1.030 23 S CA 1.126 59.254 58.200 -0.120 0.000 1.002 23 S CB -0.023 63.189 63.200 0.020 0.000 0.829 23 S HN 0.372 nan 8.310 nan 0.000 0.467 24 K N 1.250 121.619 120.400 -0.053 0.000 2.002 24 K HA 0.006 4.317 4.320 -0.015 0.000 0.209 24 K C 2.120 178.711 176.600 -0.016 0.000 1.048 24 K CA 1.694 57.965 56.287 -0.027 0.000 0.930 24 K CB -0.377 32.095 32.500 -0.047 0.000 0.714 24 K HN 0.463 nan 8.250 nan 0.000 0.438 25 I N 0.182 120.732 120.570 -0.034 0.000 2.315 25 I HA -0.227 3.934 4.170 -0.015 0.000 0.248 25 I C 1.917 178.028 176.117 -0.011 0.000 1.117 25 I CA 1.117 62.386 61.300 -0.051 0.000 1.404 25 I CB -0.172 37.763 38.000 -0.107 0.000 1.071 25 I HN 0.149 nan 8.210 nan 0.000 0.419 26 F N 0.850 120.731 119.950 -0.116 0.000 2.234 26 F HA -0.026 4.491 4.527 -0.016 0.000 0.299 26 F C 2.035 177.819 175.800 -0.026 0.000 1.087 26 F CA 1.022 58.998 58.000 -0.040 0.000 1.340 26 F CB -0.559 38.473 39.000 0.053 0.000 1.031 26 F HN 0.231 nan 8.300 nan 0.000 0.500 27 G N 0.496 109.380 108.800 0.140 0.000 2.622 27 G HA2 -0.443 3.508 3.960 -0.015 0.000 0.307 27 G HA3 -0.443 3.508 3.960 -0.015 0.000 0.307 27 G C 1.074 176.026 174.900 0.087 0.000 1.226 27 G CA 0.732 45.873 45.100 0.069 0.000 0.997 27 G HN 0.514 nan 8.290 nan 0.000 0.551 28 S N 1.117 116.848 115.700 0.051 0.000 2.607 28 S HA 0.139 4.601 4.470 -0.015 0.000 0.224 28 S C 0.742 175.379 174.600 0.063 0.000 0.969 28 S CA 0.809 59.038 58.200 0.050 0.000 0.927 28 S CB -0.199 63.016 63.200 0.025 0.000 0.772 28 S HN 0.651 nan 8.310 nan 0.000 0.533 29 N N 2.016 120.769 118.700 0.089 0.000 2.524 29 N HA 0.348 5.079 4.740 -0.015 0.000 0.283 29 N C -0.823 174.836 175.510 0.248 0.000 1.142 29 N CA -0.042 53.071 53.050 0.106 0.000 0.984 29 N CB 1.513 40.007 38.487 0.010 0.000 1.155 29 N HN 0.122 nan 8.380 nan 0.000 0.467 30 S N -0.335 115.464 115.700 0.164 0.000 2.549 30 S HA 0.892 5.353 4.470 -0.015 0.000 0.297 30 S C 0.605 175.300 174.600 0.158 0.000 1.115 30 S CA -0.476 57.811 58.200 0.145 0.000 1.059 30 S CB 1.897 65.124 63.200 0.044 0.000 1.046 30 S HN 0.862 nan 8.310 nan 0.000 0.506 31 G N 1.072 109.938 108.800 0.111 0.000 2.373 31 G HA2 0.424 4.375 3.960 -0.015 0.000 0.250 31 G HA3 0.424 4.375 3.960 -0.015 0.000 0.250 31 G C -1.151 173.744 174.900 -0.008 0.000 1.304 31 G CA -0.040 45.127 45.100 0.112 0.000 0.948 31 G HN 1.359 nan 8.290 nan 0.000 0.474 32 S N -1.452 114.376 115.700 0.213 0.000 2.596 32 S HA 0.826 5.287 4.470 -0.015 0.000 0.270 32 S C -1.638 173.304 174.600 0.570 0.000 1.155 32 S CA -0.545 57.746 58.200 0.152 0.000 0.827 32 S CB 2.414 65.649 63.200 0.059 0.000 1.130 32 S HN 2.022 nan 8.310 nan 0.000 0.467 33 F N 0.990 121.180 119.950 0.400 0.000 2.561 33 F HA 0.761 5.282 4.527 -0.011 0.000 0.313 33 F C -1.793 174.231 175.800 0.374 0.000 1.126 33 F CA -0.501 57.776 58.000 0.463 0.000 0.918 33 F CB 1.791 41.114 39.000 0.539 0.000 1.199 33 F HN 0.623 nan 8.300 nan 0.000 0.444 34 V N 7.275 126.960 119.914 -0.382 0.000 2.709 34 V HA 0.569 4.680 4.120 -0.015 0.000 0.308 34 V C -0.635 175.245 176.094 -0.357 0.000 1.062 34 V CA -0.660 61.533 62.300 -0.179 0.000 0.901 34 V CB 1.891 33.748 31.823 0.056 0.000 1.003 34 V HN 0.940 nan 8.190 nan 0.000 0.425 35 M N 4.387 124.012 119.600 0.043 0.000 2.572 35 M HA 0.676 5.147 4.480 -0.015 0.000 0.299 35 M C -2.362 174.246 176.300 0.513 0.000 1.205 35 M CA -0.729 54.733 55.300 0.269 0.000 0.876 35 M CB 2.685 35.463 32.600 0.297 0.000 1.728 35 M HN 0.762 nan 8.290 nan 0.000 0.458 36 Y N 1.703 122.179 120.300 0.295 0.000 2.386 36 Y HA 0.559 5.100 4.550 -0.015 0.000 0.334 36 Y C -1.194 174.817 175.900 0.184 0.000 1.002 36 Y CA -0.581 57.546 58.100 0.045 0.000 1.068 36 Y CB 1.960 40.218 38.460 -0.336 0.000 1.203 36 Y HN 0.653 nan 8.280 nan 0.000 0.443 37 S N 6.917 122.381 115.700 -0.394 0.000 2.475 37 S HA 0.264 4.725 4.470 -0.015 0.000 0.281 37 S C 0.925 175.027 174.600 -0.831 0.000 1.198 37 S CA -0.733 57.207 58.200 -0.433 0.000 1.063 37 S CB 0.616 63.744 63.200 -0.120 0.000 0.972 37 S HN 0.889 nan 8.310 nan 0.000 0.486 38 M N 4.396 123.709 119.600 -0.479 0.000 2.132 38 M HA -0.031 4.440 4.480 -0.015 0.000 0.263 38 M C 2.034 178.201 176.300 -0.223 0.000 1.065 38 M CA 1.653 56.807 55.300 -0.244 0.000 1.122 38 M CB -1.303 31.267 32.600 -0.050 0.000 1.365 38 M HN 0.813 nan 8.290 nan 0.000 0.411 39 K N 0.571 120.835 120.400 -0.227 0.000 2.097 39 K HA -0.132 4.179 4.320 -0.015 0.000 0.205 39 K C 1.654 178.185 176.600 -0.115 0.000 1.050 39 K CA 1.259 57.466 56.287 -0.134 0.000 0.938 39 K CB 0.173 32.605 32.500 -0.114 0.000 0.718 39 K HN 0.216 nan 8.250 nan 0.000 0.442 40 K N 0.291 120.598 120.400 -0.155 0.000 2.379 40 K HA -0.035 4.276 4.320 -0.015 0.000 0.194 40 K C -0.200 176.322 176.600 -0.129 0.000 1.031 40 K CA 0.551 56.778 56.287 -0.101 0.000 1.037 40 K CB 0.244 32.721 32.500 -0.039 0.000 0.824 40 K HN 0.163 nan 8.250 nan 0.000 0.516 41 D N 1.975 122.232 120.400 -0.239 0.000 2.735 41 D HA -0.199 4.432 4.640 -0.015 0.000 0.235 41 D C -0.965 175.270 176.300 -0.108 0.000 1.175 41 D CA 1.095 54.999 54.000 -0.161 0.000 0.683 41 D CB -0.764 40.068 40.800 0.053 0.000 1.008 41 D HN 0.196 nan 8.370 nan 0.000 0.416 42 K N 1.264 121.447 120.400 -0.361 0.000 2.535 42 K HA 0.418 4.729 4.320 -0.015 0.000 0.250 42 K C -1.102 175.375 176.600 -0.206 0.000 0.948 42 K CA -0.794 55.384 56.287 -0.181 0.000 0.796 42 K CB 0.870 33.227 32.500 -0.237 0.000 1.216 42 K HN 0.025 nan 8.250 nan 0.000 0.432 43 Y N 2.136 122.512 120.300 0.126 0.000 2.307 43 Y HA 0.345 4.886 4.550 -0.015 0.000 0.324 43 Y C -0.572 175.315 175.900 -0.023 0.000 1.238 43 Y CA 0.112 58.340 58.100 0.214 0.000 1.280 43 Y CB 0.994 39.581 38.460 0.212 0.000 1.248 43 Y HN 0.404 nan 8.280 nan 0.000 0.508 44 Y N 2.320 122.863 120.300 0.406 0.000 2.346 44 Y HA 0.595 5.137 4.550 -0.014 0.000 0.332 44 Y C -0.757 175.336 175.900 0.321 0.000 0.985 44 Y CA -0.856 57.460 58.100 0.360 0.000 1.112 44 Y CB 1.389 40.052 38.460 0.338 0.000 1.170 44 Y HN 0.272 nan 8.280 nan 0.000 0.447 45 I N 3.794 124.616 120.570 0.420 0.000 2.499 45 I HA 0.236 4.397 4.170 -0.015 0.000 0.288 45 I C -1.379 174.954 176.117 0.361 0.000 1.048 45 I CA -1.018 60.449 61.300 0.279 0.000 1.062 45 I CB 2.210 40.195 38.000 -0.024 0.000 1.238 45 I HN 0.612 nan 8.210 nan 0.000 0.426 46 Y N 7.082 127.531 120.300 0.248 0.000 2.335 46 Y HA 0.353 4.897 4.550 -0.011 0.000 0.339 46 Y C 0.152 176.080 175.900 0.048 0.000 0.987 46 Y CA -0.306 57.878 58.100 0.139 0.000 1.140 46 Y CB 0.740 39.275 38.460 0.126 0.000 1.173 46 Y HN 0.652 nan 8.280 nan 0.000 0.486 47 N N 4.630 123.058 118.700 -0.453 0.000 2.621 47 N HA -0.224 4.507 4.740 -0.015 0.000 0.269 47 N C 0.781 176.184 175.510 -0.179 0.000 1.154 47 N CA 1.123 53.900 53.050 -0.455 0.000 0.696 47 N CB -0.539 37.476 38.487 -0.787 0.000 0.878 47 N HN 0.909 nan 8.380 nan 0.000 0.550 48 E N 1.203 121.358 120.200 -0.074 0.000 2.077 48 E HA -0.173 4.168 4.350 -0.015 0.000 0.193 48 E C 1.556 178.136 176.600 -0.034 0.000 0.989 48 E CA 1.239 57.610 56.400 -0.049 0.000 0.800 48 E CB 0.177 29.871 29.700 -0.011 0.000 0.746 48 E HN 0.608 nan 8.360 nan 0.000 0.452 49 K N 0.528 120.912 120.400 -0.027 0.000 2.026 49 K HA -0.217 4.094 4.320 -0.015 0.000 0.208 49 K C 2.121 178.723 176.600 0.003 0.000 1.048 49 K CA 1.724 58.004 56.287 -0.011 0.000 0.929 49 K CB -0.105 32.388 32.500 -0.011 0.000 0.713 49 K HN -0.096 nan 8.250 nan 0.000 0.439 50 E N 0.742 120.937 120.200 -0.009 0.000 2.153 50 E HA -0.145 4.196 4.350 -0.015 0.000 0.194 50 E C 1.732 178.390 176.600 0.096 0.000 0.988 50 E CA 1.775 58.201 56.400 0.043 0.000 0.811 50 E CB -0.212 29.482 29.700 -0.011 0.000 0.746 50 E HN 0.369 nan 8.360 nan 0.000 0.466 51 S N -0.441 115.288 115.700 0.049 0.000 2.442 51 S HA -0.117 4.344 4.470 -0.015 0.000 0.236 51 S C 1.838 176.493 174.600 0.091 0.000 1.007 51 S CA 0.791 59.039 58.200 0.080 0.000 0.965 51 S CB -0.226 62.994 63.200 0.032 0.000 0.773 51 S HN 0.253 nan 8.310 nan 0.000 0.504 52 R N 0.640 121.187 120.500 0.079 0.000 2.300 52 R HA 0.278 4.609 4.340 -0.015 0.000 0.199 52 R C 0.163 176.504 176.300 0.069 0.000 0.920 52 R CA 0.037 56.204 56.100 0.112 0.000 1.046 52 R CB 0.182 30.531 30.300 0.082 0.000 0.984 52 R HN 0.328 nan 8.270 nan 0.000 0.493 53 K N 1.648 122.071 120.400 0.038 0.000 2.368 53 K HA 0.126 4.437 4.320 -0.015 0.000 0.282 53 K C -0.112 176.335 176.600 -0.256 0.000 1.035 53 K CA 0.146 56.368 56.287 -0.108 0.000 0.973 53 K CB 0.901 33.349 32.500 -0.087 0.000 0.957 53 K HN -0.037 nan 8.250 nan 0.000 0.474 54 R N 2.545 122.831 120.500 -0.356 0.000 2.349 54 R HA 0.299 4.630 4.340 -0.015 0.000 0.299 54 R C -0.896 175.116 176.300 -0.480 0.000 1.027 54 R CA -0.318 55.625 56.100 -0.263 0.000 0.958 54 R CB 0.659 30.889 30.300 -0.116 0.000 1.047 54 R HN 0.464 nan 8.270 nan 0.000 0.468 55 Y N -0.615 119.737 120.300 0.087 0.000 2.581 55 Y HA 0.212 4.754 4.550 -0.014 0.000 0.345 55 Y C 0.298 176.353 175.900 0.259 0.000 1.036 55 Y CA -0.910 57.278 58.100 0.146 0.000 1.042 55 Y CB 1.928 40.403 38.460 0.025 0.000 1.289 55 Y HN 0.465 nan 8.280 nan 0.000 0.471 56 S N 3.476 119.436 115.700 0.434 0.000 2.549 56 S HA 0.079 4.540 4.470 -0.015 0.000 0.286 56 S C -1.596 173.287 174.600 0.472 0.000 1.314 56 S CA -1.008 57.401 58.200 0.347 0.000 1.062 56 S CB 0.531 63.892 63.200 0.269 0.000 0.865 56 S HN 0.496 nan 8.310 nan 0.000 0.498 57 P HA -0.011 nan 4.420 nan 0.000 0.229 57 P C 0.246 177.571 177.300 0.041 0.000 1.160 57 P CA 0.606 63.658 63.100 -0.080 0.000 0.777 57 P CB -0.499 31.191 31.700 -0.017 0.000 0.814 58 N N -0.630 118.221 118.700 0.251 0.000 1.161 58 N HA -0.233 4.499 4.740 -0.015 0.000 0.111 58 N C 0.917 176.598 175.510 0.285 0.000 0.779 58 N CA 1.609 54.832 53.050 0.288 0.000 0.845 58 N CB -1.981 36.701 38.487 0.326 0.000 1.034 58 N HN -0.146 nan 8.380 nan 0.000 0.629 59 S N -0.467 115.357 115.700 0.207 0.000 2.555 59 S HA -0.059 4.402 4.470 -0.015 0.000 0.230 59 S C 1.817 176.371 174.600 -0.076 0.000 0.978 59 S CA 1.155 59.404 58.200 0.081 0.000 0.934 59 S CB -0.669 62.569 63.200 0.063 0.000 0.766 59 S HN 0.682 nan 8.310 nan 0.000 0.533 60 T N -1.267 113.240 114.554 -0.079 0.000 2.929 60 T HA -0.167 4.174 4.350 -0.015 0.000 0.271 60 T C 1.511 176.101 174.700 -0.182 0.000 1.085 60 T CA 0.851 62.831 62.100 -0.201 0.000 1.125 60 T CB -0.606 68.052 68.868 -0.350 0.000 0.874 60 T HN 0.471 nan 8.240 nan 0.000 0.494 61 Y N 2.110 122.263 120.300 -0.244 0.000 2.497 61 Y HA 0.170 4.711 4.550 -0.015 0.000 0.292 61 Y C 2.136 177.719 175.900 -0.528 0.000 1.137 61 Y CA 0.390 58.315 58.100 -0.292 0.000 1.285 61 Y CB -0.283 37.974 38.460 -0.339 0.000 0.991 61 Y HN 0.177 nan 8.280 nan 0.000 0.556 62 K N 0.018 120.041 120.400 -0.628 0.000 2.211 62 K HA -0.196 4.115 4.320 -0.015 0.000 0.204 62 K C 1.855 177.998 176.600 -0.762 0.000 1.047 62 K CA 1.694 57.415 56.287 -0.945 0.000 0.935 62 K CB -0.263 31.438 32.500 -1.331 0.000 0.728 62 K HN 0.396 nan 8.250 nan 0.000 0.452 63 I N -0.039 120.126 120.570 -0.675 0.000 2.151 63 I HA -0.334 3.827 4.170 -0.015 0.000 0.243 63 I C 1.867 177.401 176.117 -0.971 0.000 1.080 63 I CA 1.619 62.457 61.300 -0.770 0.000 1.339 63 I CB -0.297 37.094 38.000 -1.015 0.000 1.039 63 I HN 0.145 nan 8.210 nan 0.000 0.409 64 Y N 0.151 119.876 120.300 -0.959 0.000 2.243 64 Y HA -0.101 4.440 4.550 -0.015 0.000 0.293 64 Y C 2.365 177.345 175.900 -1.534 0.000 1.124 64 Y CA 0.895 58.191 58.100 -1.341 0.000 1.159 64 Y CB -0.480 37.091 38.460 -1.481 0.000 1.008 64 Y HN 0.021 nan 8.280 nan 0.000 0.527 65 L N -0.573 120.008 121.223 -1.071 0.000 2.042 65 L HA -0.289 4.042 4.340 -0.015 0.000 0.210 65 L C 2.687 179.398 176.870 -0.264 0.000 1.076 65 L CA 1.212 55.720 54.840 -0.555 0.000 0.749 65 L CB -0.848 40.954 42.059 -0.428 0.000 0.893 65 L HN 0.270 nan 8.230 nan 0.000 0.432 66 A N -0.436 122.257 122.820 -0.212 0.000 1.883 66 A HA -0.300 4.011 4.320 -0.015 0.000 0.217 66 A C 2.243 179.713 177.584 -0.190 0.000 1.186 66 A CA 2.167 54.159 52.037 -0.075 0.000 0.624 66 A CB -0.543 18.448 19.000 -0.016 0.000 0.822 66 A HN 0.372 nan 8.150 nan 0.000 0.444 67 M N -1.012 118.350 119.600 -0.397 0.000 2.108 67 M HA -0.083 4.389 4.480 -0.015 0.000 0.261 67 M C 1.573 177.831 176.300 -0.070 0.000 1.066 67 M CA 1.664 56.731 55.300 -0.389 0.000 1.107 67 M CB -0.742 31.413 32.600 -0.741 0.000 1.356 67 M HN 0.321 nan 8.290 nan 0.000 0.406 68 F N -0.277 119.659 119.950 -0.025 0.000 2.146 68 F HA 0.140 4.659 4.527 -0.014 0.000 0.298 68 F C 2.533 178.351 175.800 0.030 0.000 1.096 68 F CA 0.919 59.027 58.000 0.180 0.000 1.275 68 F CB -2.041 37.121 39.000 0.270 0.000 1.008 68 F HN 0.270 nan 8.300 nan 0.000 0.480 69 G N 0.433 109.317 108.800 0.140 0.000 2.469 69 G HA2 -0.229 3.722 3.960 -0.015 0.000 0.219 69 G HA3 -0.229 3.722 3.960 -0.015 0.000 0.219 69 G C 1.861 176.750 174.900 -0.019 0.000 1.150 69 G CA 1.012 46.123 45.100 0.017 0.000 0.763 69 G HN 0.338 nan 8.290 nan 0.000 0.561 70 L N 0.091 121.300 121.223 -0.024 0.000 2.044 70 L HA 0.002 4.333 4.340 -0.015 0.000 0.205 70 L C 2.543 179.324 176.870 -0.149 0.000 1.075 70 L CA 1.385 56.181 54.840 -0.073 0.000 0.747 70 L CB -0.381 41.641 42.059 -0.062 0.000 0.903 70 L HN 0.170 nan 8.230 nan 0.000 0.435 71 D N 0.237 120.642 120.400 0.008 0.000 2.144 71 D HA -0.178 4.453 4.640 -0.015 0.000 0.199 71 D C 2.141 178.383 176.300 -0.097 0.000 0.984 71 D CA 1.264 55.296 54.000 0.053 0.000 0.834 71 D CB 0.133 41.209 40.800 0.460 0.000 0.955 71 D HN 0.077 nan 8.370 nan 0.000 0.465 72 R N -0.999 119.459 120.500 -0.070 0.000 2.310 72 R HA 0.071 4.402 4.340 -0.015 0.000 0.202 72 R C 0.188 176.513 176.300 0.041 0.000 0.933 72 R CA 0.276 56.333 56.100 -0.072 0.000 1.054 72 R CB -0.123 30.048 30.300 -0.215 0.000 0.985 72 R HN 0.399 nan 8.270 nan 0.000 0.489 73 H N -1.229 117.844 119.070 0.005 0.000 2.958 73 H HA -0.182 4.365 4.556 -0.015 0.000 0.274 73 H C 1.142 176.460 175.328 -0.016 0.000 1.184 73 H CA 1.051 57.099 56.048 0.000 0.000 1.143 73 H CB -1.875 27.888 29.762 0.002 0.000 1.297 73 H HN 0.296 nan 8.280 nan 0.000 0.356 74 I N 0.578 121.165 120.570 0.028 0.000 2.315 74 I HA -0.131 4.030 4.170 -0.015 0.000 0.248 74 I C 1.698 177.802 176.117 -0.022 0.000 1.117 74 I CA 1.607 62.901 61.300 -0.009 0.000 1.404 74 I CB 0.114 38.086 38.000 -0.048 0.000 1.071 74 I HN 0.225 nan 8.210 nan 0.000 0.419 75 I N -1.762 118.794 120.570 -0.023 0.000 2.934 75 I HA 0.556 4.717 4.170 -0.015 0.000 0.306 75 I C -1.000 175.124 176.117 0.010 0.000 1.110 75 I CA -0.882 60.412 61.300 -0.010 0.000 1.019 75 I CB 2.127 40.113 38.000 -0.025 0.000 1.227 75 I HN 0.007 nan 8.210 nan 0.000 0.434 76 N N 0.951 119.667 118.700 0.027 0.000 3.243 76 N HA 0.231 4.962 4.740 -0.015 0.000 0.280 76 N C -0.259 175.269 175.510 0.029 0.000 1.545 76 N CA -0.240 52.831 53.050 0.035 0.000 0.854 76 N CB 0.422 38.958 38.487 0.083 0.000 1.612 76 N HN 0.732 nan 8.380 nan 0.000 0.577 77 D N -0.853 119.565 120.400 0.031 0.000 2.178 77 D HA -0.128 4.503 4.640 -0.015 0.000 0.202 77 D C 1.143 177.458 176.300 0.025 0.000 0.974 77 D CA 1.342 55.356 54.000 0.024 0.000 0.841 77 D CB -0.032 40.783 40.800 0.024 0.000 0.953 77 D HN 0.678 nan 8.370 nan 0.000 0.478 78 E N 0.297 120.516 120.200 0.031 0.000 2.112 78 E HA -0.051 4.290 4.350 -0.015 0.000 0.190 78 E C -0.287 176.330 176.600 0.029 0.000 0.979 78 E CA 0.572 56.989 56.400 0.028 0.000 0.814 78 E CB 0.121 29.839 29.700 0.029 0.000 0.762 78 E HN 0.214 nan 8.360 nan 0.000 0.460 79 N N -0.930 117.790 118.700 0.033 0.000 2.549 79 N HA 0.129 4.860 4.740 -0.015 0.000 0.290 79 N C -1.298 174.236 175.510 0.040 0.000 1.122 79 N CA 0.166 53.238 53.050 0.037 0.000 0.885 79 N CB 1.501 40.010 38.487 0.037 0.000 1.455 79 N HN -0.045 nan 8.380 nan 0.000 0.521 80 S N 2.007 117.736 115.700 0.049 0.000 2.855 80 S HA 0.377 4.838 4.470 -0.015 0.000 0.249 80 S C 0.194 174.874 174.600 0.133 0.000 1.033 80 S CA -0.636 57.609 58.200 0.074 0.000 1.038 80 S CB -0.000 63.242 63.200 0.071 0.000 0.960 80 S HN 0.453 nan 8.310 nan 0.000 0.548 81 R N 1.140 121.701 120.500 0.103 0.000 2.490 81 R HA 0.560 4.891 4.340 -0.015 0.000 0.280 81 R C -0.427 175.966 176.300 0.155 0.000 1.077 81 R CA 0.349 56.532 56.100 0.137 0.000 1.065 81 R CB 0.616 30.978 30.300 0.102 0.000 1.003 81 R HN 0.375 nan 8.270 nan 0.000 0.470 82 M N 1.203 120.948 119.600 0.242 0.000 2.327 82 M HA 0.203 4.674 4.480 -0.015 0.000 0.298 82 M C -0.185 176.345 176.300 0.384 0.000 1.065 82 M CA -0.747 54.709 55.300 0.261 0.000 0.916 82 M CB 2.476 35.226 32.600 0.250 0.000 1.630 82 M HN 0.651 nan 8.290 nan 0.000 0.442 83 S N 1.218 117.089 115.700 0.285 0.000 2.576 83 S HA 0.285 4.746 4.470 -0.015 0.000 0.276 83 S C -0.823 173.954 174.600 0.296 0.000 1.339 83 S CA -0.591 57.777 58.200 0.279 0.000 1.039 83 S CB 0.689 63.985 63.200 0.161 0.000 0.902 83 S HN 0.660 nan 8.310 nan 0.000 0.516 84 W N 3.789 125.129 121.300 0.066 0.000 2.253 84 W HA 0.318 4.970 4.660 -0.014 0.000 0.322 84 W C 0.759 177.191 176.519 -0.145 0.000 1.342 84 W CA -0.917 56.316 57.345 -0.186 0.000 1.218 84 W CB 0.243 29.707 29.460 0.007 0.000 1.205 84 W HN 0.887 nan 8.180 nan 0.000 0.551 85 N N 3.705 122.090 118.700 -0.524 0.000 2.314 85 N HA -0.091 4.640 4.740 -0.015 0.000 0.200 85 N C 0.701 175.828 175.510 -0.639 0.000 1.135 85 N CA 0.671 53.450 53.050 -0.451 0.000 0.835 85 N CB -0.753 37.556 38.487 -0.296 0.000 0.989 85 N HN 0.811 nan 8.380 nan 0.000 0.478 86 H N -1.439 116.655 119.070 -1.626 0.000 3.257 86 H HA -0.159 4.388 4.556 -0.015 0.000 0.222 86 H C -0.567 174.227 175.328 -0.890 0.000 1.143 86 H CA 0.906 55.889 56.048 -1.775 0.000 1.152 86 H CB -0.912 28.308 29.762 -0.904 0.000 1.188 86 H HN 0.459 nan 8.280 nan 0.000 0.315 87 K N 1.432 121.510 120.400 -0.536 0.000 2.379 87 K HA 0.045 4.356 4.320 -0.015 0.000 0.284 87 K C 0.178 176.783 176.600 0.008 0.000 1.044 87 K CA -0.184 55.977 56.287 -0.210 0.000 0.974 87 K CB 0.385 32.730 32.500 -0.259 0.000 0.962 87 K HN 0.258 nan 8.250 nan 0.000 0.474 88 H N 4.548 123.547 119.070 -0.118 0.000 2.767 88 H HA 0.075 4.622 4.556 -0.015 0.000 0.316 88 H C -1.149 173.995 175.328 -0.306 0.000 1.059 88 H CA 0.112 56.150 56.048 -0.017 0.000 1.461 88 H CB 0.298 30.065 29.762 0.009 0.000 1.475 88 H HN 0.511 nan 8.280 nan 0.000 0.531 89 Y N 4.888 124.956 120.300 -0.387 0.000 2.587 89 Y HA 0.219 4.760 4.550 -0.015 0.000 0.337 89 Y C -1.335 174.081 175.900 -0.807 0.000 1.065 89 Y CA -2.386 55.468 58.100 -0.410 0.000 1.126 89 Y CB 1.420 39.877 38.460 -0.004 0.000 1.279 89 Y HN 0.548 nan 8.280 nan 0.000 0.489 90 P HA -0.035 nan 4.420 nan 0.000 0.237 90 P C -0.638 176.361 177.300 -0.501 0.000 1.178 90 P CA 1.087 63.841 63.100 -0.577 0.000 0.766 90 P CB 0.099 31.395 31.700 -0.673 0.000 0.876 91 F N -0.082 119.685 119.950 -0.304 0.000 2.467 91 F HA 0.283 4.801 4.527 -0.014 0.000 0.336 91 F C 1.240 176.962 175.800 -0.130 0.000 1.123 91 F CA -1.137 56.704 58.000 -0.264 0.000 0.964 91 F CB 1.350 40.063 39.000 -0.478 0.000 1.136 91 F HN -0.357 nan 8.300 nan 0.000 0.447 92 D N 2.251 122.725 120.400 0.123 0.000 2.310 92 D HA -0.101 4.530 4.640 -0.015 0.000 0.212 92 D C 2.103 178.445 176.300 0.069 0.000 0.965 92 D CA 0.835 54.875 54.000 0.067 0.000 0.879 92 D CB 0.089 40.921 40.800 0.053 0.000 0.921 92 D HN 0.616 nan 8.370 nan 0.000 0.510 93 A N -0.237 122.669 122.820 0.143 0.000 2.019 93 A HA -0.161 4.150 4.320 -0.015 0.000 0.219 93 A C 1.492 179.263 177.584 0.310 0.000 1.164 93 A CA 0.795 52.943 52.037 0.185 0.000 0.644 93 A CB -0.731 18.390 19.000 0.202 0.000 0.805 93 A HN 0.254 nan 8.150 nan 0.000 0.449 94 W N 0.027 121.334 121.300 0.012 0.000 2.863 94 W HA 0.193 4.844 4.660 -0.015 0.000 0.258 94 W C 0.232 176.751 176.519 0.000 0.000 1.298 94 W CA -0.287 57.084 57.345 0.043 0.000 1.451 94 W CB -0.350 29.121 29.460 0.019 0.000 1.107 94 W HN 0.213 nan 8.180 nan 0.000 0.641 95 N N 2.081 120.720 118.700 -0.102 0.000 3.250 95 N HA 0.106 4.837 4.740 -0.015 0.000 0.307 95 N C -0.400 174.185 175.510 -1.541 0.000 1.355 95 N CA 0.292 52.718 53.050 -1.041 0.000 1.192 95 N CB -0.477 37.667 38.487 -0.571 0.000 1.478 95 N HN 0.310 nan 8.380 nan 0.000 0.543 96 K N -1.805 117.995 120.400 -0.999 0.000 2.772 96 K HA 0.182 4.493 4.320 -0.015 0.000 0.292 96 K C -0.865 175.839 176.600 0.174 0.000 1.049 96 K CA -1.125 54.987 56.287 -0.293 0.000 0.846 96 K CB 1.074 33.492 32.500 -0.137 0.000 1.514 96 K HN 0.055 nan 8.250 nan 0.000 0.373 97 E N 1.443 121.811 120.200 0.281 0.000 2.418 97 E HA 0.072 4.413 4.350 -0.015 0.000 0.261 97 E C -0.683 176.039 176.600 0.203 0.000 1.070 97 E CA -0.225 56.381 56.400 0.344 0.000 0.931 97 E CB 0.615 30.468 29.700 0.255 0.000 0.954 97 E HN 0.382 nan 8.360 nan 0.000 0.439 98 Q N 1.662 121.573 119.800 0.184 0.000 2.451 98 Q HA 0.296 4.627 4.340 -0.015 0.000 0.281 98 Q C -1.101 174.868 176.000 -0.052 0.000 1.099 98 Q CA -0.857 54.903 55.803 -0.072 0.000 0.806 98 Q CB 2.055 30.569 28.738 -0.375 0.000 1.419 98 Q HN 0.801 nan 8.270 nan 0.000 0.427 99 D N -0.582 119.700 120.400 -0.197 0.000 2.654 99 D HA 0.203 4.834 4.640 -0.015 0.000 0.255 99 D C 0.741 176.767 176.300 -0.456 0.000 1.101 99 D CA -0.837 53.068 54.000 -0.160 0.000 1.116 99 D CB 0.604 41.367 40.800 -0.062 0.000 1.348 99 D HN 0.354 nan 8.370 nan 0.000 0.609 100 L N 0.448 121.509 121.223 -0.270 0.000 2.042 100 L HA -0.140 4.191 4.340 -0.015 0.000 0.210 100 L C 1.385 178.076 176.870 -0.299 0.000 1.076 100 L CA 1.987 56.627 54.840 -0.334 0.000 0.749 100 L CB -1.058 40.951 42.059 -0.083 0.000 0.893 100 L HN 0.351 nan 8.230 nan 0.000 0.432 101 N N -0.696 117.890 118.700 -0.191 0.000 2.084 101 N HA -0.160 4.572 4.740 -0.015 0.000 0.190 101 N C 1.869 177.277 175.510 -0.169 0.000 1.030 101 N CA 2.096 55.065 53.050 -0.134 0.000 0.849 101 N CB -0.773 37.663 38.487 -0.085 0.000 1.012 101 N HN 0.654 nan 8.380 nan 0.000 0.423 102 T N -1.613 112.810 114.554 -0.219 0.000 2.904 102 T HA 0.154 4.495 4.350 -0.015 0.000 0.267 102 T C 2.004 176.525 174.700 -0.299 0.000 1.059 102 T CA 1.044 63.018 62.100 -0.210 0.000 1.137 102 T CB -0.290 68.473 68.868 -0.176 0.000 0.879 102 T HN 0.144 nan 8.240 nan 0.000 0.467 103 A N 1.444 123.951 122.820 -0.522 0.000 1.902 103 A HA 0.101 4.412 4.320 -0.015 0.000 0.217 103 A C 2.375 179.849 177.584 -0.184 0.000 1.181 103 A CA 1.934 53.584 52.037 -0.645 0.000 0.623 103 A CB -0.800 17.287 19.000 -1.522 0.000 0.818 103 A HN 0.488 nan 8.150 nan 0.000 0.443 104 M N -0.472 119.069 119.600 -0.099 0.000 2.099 104 M HA -0.135 4.336 4.480 -0.015 0.000 0.262 104 M C 2.243 178.510 176.300 -0.055 0.000 1.067 104 M CA 2.188 57.489 55.300 0.001 0.000 1.124 104 M CB -0.601 31.996 32.600 -0.006 0.000 1.353 104 M HN 0.580 nan 8.290 nan 0.000 0.410 105 Q N -0.323 119.436 119.800 -0.069 0.000 2.096 105 Q HA -0.202 4.129 4.340 -0.015 0.000 0.204 105 Q C 0.779 176.766 176.000 -0.021 0.000 0.982 105 Q CA 1.708 57.484 55.803 -0.045 0.000 0.850 105 Q CB -0.093 28.611 28.738 -0.057 0.000 0.901 105 Q HN 0.541 nan 8.270 nan 0.000 0.422 106 N N -0.255 118.427 118.700 -0.030 0.000 2.230 106 N HA 0.011 4.742 4.740 -0.015 0.000 0.202 106 N C -0.397 175.187 175.510 0.124 0.000 1.119 106 N CA 0.369 53.460 53.050 0.068 0.000 0.851 106 N CB 0.941 39.492 38.487 0.106 0.000 0.990 106 N HN 0.071 nan 8.380 nan 0.000 0.497 107 S N 0.325 116.023 115.700 -0.004 0.000 3.628 107 S HA -0.147 4.314 4.470 -0.015 0.000 0.373 107 S C -0.137 174.345 174.600 -0.197 0.000 0.968 107 S CA -0.089 58.096 58.200 -0.025 0.000 1.215 107 S CB -1.456 61.800 63.200 0.093 0.000 0.912 107 S HN 0.112 nan 8.310 nan 0.000 0.495 108 V N 4.079 123.698 119.914 -0.491 0.000 2.352 108 V HA 0.123 4.234 4.120 -0.015 0.000 0.253 108 V C 1.579 177.146 176.094 -0.879 0.000 1.083 108 V CA -0.273 61.239 62.300 -1.312 0.000 0.993 108 V CB 0.751 31.771 31.823 -1.337 0.000 1.111 108 V HN 0.571 nan 8.190 nan 0.000 0.490 109 N N 5.060 123.235 118.700 -0.874 0.000 2.094 109 N HA -0.194 4.537 4.740 -0.015 0.000 0.191 109 N C 1.786 177.280 175.510 -0.028 0.000 1.023 109 N CA 1.955 54.902 53.050 -0.172 0.000 0.857 109 N CB -0.166 38.355 38.487 0.057 0.000 1.013 109 N HN 0.930 nan 8.380 nan 0.000 0.426 110 W N 0.087 121.277 121.300 -0.183 0.000 2.402 110 W HA -0.135 4.516 4.660 -0.014 0.000 0.286 110 W C 1.837 178.364 176.519 0.012 0.000 1.221 110 W CA 0.171 57.512 57.345 -0.008 0.000 1.257 110 W CB -1.257 28.230 29.460 0.045 0.000 1.120 110 W HN 0.033 nan 8.180 nan 0.000 0.551 111 Y N 1.217 121.118 120.300 -0.665 0.000 2.114 111 Y HA -0.218 4.324 4.550 -0.014 0.000 0.284 111 Y C 2.357 177.975 175.900 -0.470 0.000 1.143 111 Y CA 2.566 60.236 58.100 -0.716 0.000 1.135 111 Y CB -1.121 36.632 38.460 -1.177 0.000 0.980 111 Y HN -0.197 nan 8.280 nan 0.000 0.499 112 F N 0.486 120.419 119.950 -0.027 0.000 2.259 112 F HA -0.086 4.433 4.527 -0.015 0.000 0.298 112 F C 2.217 178.020 175.800 0.005 0.000 1.088 112 F CA 1.488 59.457 58.000 -0.051 0.000 1.358 112 F CB -0.485 38.461 39.000 -0.091 0.000 1.040 112 F HN 0.090 nan 8.300 nan 0.000 0.505 113 E N -0.015 120.344 120.200 0.264 0.000 2.110 113 E HA -0.222 4.120 4.350 -0.015 0.000 0.193 113 E C 2.253 178.955 176.600 0.169 0.000 0.988 113 E CA 0.937 57.508 56.400 0.285 0.000 0.804 113 E CB -0.167 29.707 29.700 0.289 0.000 0.745 113 E HN 0.297 nan 8.360 nan 0.000 0.458 114 R N 0.740 121.299 120.500 0.097 0.000 2.075 114 R HA -0.099 4.232 4.340 -0.015 0.000 0.232 114 R C 2.265 178.546 176.300 -0.032 0.000 1.126 114 R CA 0.973 57.096 56.100 0.039 0.000 0.963 114 R CB -0.130 30.188 30.300 0.029 0.000 0.858 114 R HN 0.137 nan 8.270 nan 0.000 0.435 115 I N -0.072 120.422 120.570 -0.127 0.000 2.127 115 I HA -0.324 3.837 4.170 -0.015 0.000 0.241 115 I C 2.512 178.644 176.117 0.024 0.000 1.075 115 I CA 1.609 62.847 61.300 -0.103 0.000 1.334 115 I CB -0.414 37.483 38.000 -0.171 0.000 1.040 115 I HN 0.254 nan 8.210 nan 0.000 0.405 116 S N 0.364 116.111 115.700 0.079 0.000 2.383 116 S HA -0.220 4.241 4.470 -0.015 0.000 0.229 116 S C 1.611 176.303 174.600 0.153 0.000 1.030 116 S CA 1.728 60.021 58.200 0.155 0.000 1.002 116 S CB -0.339 63.001 63.200 0.234 0.000 0.829 116 S HN 0.369 nan 8.310 nan 0.000 0.467 117 D N 0.677 121.152 120.400 0.126 0.000 2.310 117 D HA -0.014 4.617 4.640 -0.015 0.000 0.212 117 D C 1.729 178.092 176.300 0.106 0.000 0.965 117 D CA 0.659 54.726 54.000 0.112 0.000 0.879 117 D CB -0.153 40.706 40.800 0.099 0.000 0.921 117 D HN 0.402 nan 8.370 nan 0.000 0.510 118 Q N -0.237 119.614 119.800 0.085 0.000 2.360 118 Q HA 0.212 4.543 4.340 -0.015 0.000 0.202 118 Q C 0.483 176.528 176.000 0.075 0.000 0.915 118 Q CA -0.027 55.814 55.803 0.063 0.000 0.943 118 Q CB 0.783 29.533 28.738 0.021 0.000 1.064 118 Q HN 0.359 nan 8.270 nan 0.000 0.511 119 I N 3.103 123.756 120.570 0.138 0.000 2.304 119 I HA 0.198 4.360 4.170 -0.015 0.000 0.291 119 I C -2.122 174.153 176.117 0.264 0.000 1.018 119 I CA -2.138 59.258 61.300 0.160 0.000 1.260 119 I CB 1.189 39.340 38.000 0.252 0.000 1.390 119 I HN -0.198 nan 8.210 nan 0.000 0.475 120 P HA 0.026 nan 4.420 nan 0.000 0.268 120 P C 0.520 177.879 177.300 0.098 0.000 1.205 120 P CA -0.297 62.885 63.100 0.136 0.000 0.771 120 P CB 0.791 32.534 31.700 0.072 0.000 0.858 121 K N 3.546 123.877 120.400 -0.116 0.000 2.103 121 K HA -0.244 4.067 4.320 -0.015 0.000 0.207 121 K C 1.524 177.957 176.600 -0.279 0.000 1.048 121 K CA 2.181 58.131 56.287 -0.562 0.000 0.930 121 K CB -0.276 31.752 32.500 -0.787 0.000 0.716 121 K HN 0.557 nan 8.250 nan 0.000 0.444 122 N N -0.812 117.808 118.700 -0.132 0.000 2.166 122 N HA -0.262 4.469 4.740 -0.015 0.000 0.186 122 N C 1.957 177.429 175.510 -0.064 0.000 1.019 122 N CA 1.284 54.277 53.050 -0.094 0.000 0.856 122 N CB -0.559 37.895 38.487 -0.055 0.000 0.993 122 N HN 0.287 nan 8.380 nan 0.000 0.426 123 Y N 1.148 121.374 120.300 -0.124 0.000 2.163 123 Y HA -0.098 4.443 4.550 -0.015 0.000 0.288 123 Y C 2.154 177.929 175.900 -0.209 0.000 1.136 123 Y CA 1.941 59.959 58.100 -0.137 0.000 1.147 123 Y CB -0.694 37.710 38.460 -0.095 0.000 0.987 123 Y HN 0.090 nan 8.280 nan 0.000 0.509 124 T N 0.950 115.476 114.554 -0.047 0.000 2.708 124 T HA -0.205 4.137 4.350 -0.015 0.000 0.266 124 T C 2.147 176.715 174.700 -0.220 0.000 1.037 124 T CA 1.598 63.600 62.100 -0.163 0.000 1.146 124 T CB -0.885 68.073 68.868 0.150 0.000 0.865 124 T HN 0.504 nan 8.240 nan 0.000 0.435 125 A N 1.360 124.061 122.820 -0.198 0.000 1.908 125 A HA -0.176 4.136 4.320 -0.015 0.000 0.218 125 A C 2.564 180.045 177.584 -0.171 0.000 1.181 125 A CA 2.264 54.199 52.037 -0.170 0.000 0.627 125 A CB -1.365 17.533 19.000 -0.170 0.000 0.818 125 A HN 0.482 nan 8.150 nan 0.000 0.445 126 T N -0.232 114.184 114.554 -0.230 0.000 2.746 126 T HA -0.143 4.198 4.350 -0.015 0.000 0.267 126 T C 2.125 176.667 174.700 -0.263 0.000 1.039 126 T CA 1.584 63.537 62.100 -0.244 0.000 1.142 126 T CB -0.226 68.466 68.868 -0.294 0.000 0.866 126 T HN 0.456 nan 8.240 nan 0.000 0.444 127 Q N 0.723 120.293 119.800 -0.383 0.000 2.079 127 Q HA 0.115 4.446 4.340 -0.015 0.000 0.200 127 Q C 2.501 178.500 176.000 -0.001 0.000 0.974 127 Q CA 0.987 56.643 55.803 -0.244 0.000 0.840 127 Q CB -0.660 27.771 28.738 -0.513 0.000 0.898 127 Q HN 0.479 nan 8.270 nan 0.000 0.430 128 L N 0.478 121.694 121.223 -0.011 0.000 2.141 128 L HA -0.145 4.186 4.340 -0.015 0.000 0.209 128 L C 2.520 179.427 176.870 0.063 0.000 1.094 128 L CA 1.077 55.969 54.840 0.086 0.000 0.763 128 L CB -0.431 41.668 42.059 0.067 0.000 0.908 128 L HN 0.231 nan 8.230 nan 0.000 0.437 129 K N 0.371 120.767 120.400 -0.005 0.000 2.002 129 K HA -0.214 4.097 4.320 -0.015 0.000 0.209 129 K C 2.145 178.747 176.600 0.003 0.000 1.048 129 K CA 1.461 57.742 56.287 -0.010 0.000 0.930 129 K CB 0.010 32.482 32.500 -0.048 0.000 0.714 129 K HN 0.291 nan 8.250 nan 0.000 0.438 130 Q N 0.229 120.022 119.800 -0.011 0.000 2.084 130 Q HA -0.122 4.209 4.340 -0.015 0.000 0.202 130 Q C 2.091 178.133 176.000 0.070 0.000 0.978 130 Q CA 1.411 57.218 55.803 0.006 0.000 0.844 130 Q CB -0.007 28.709 28.738 -0.037 0.000 0.898 130 Q HN 0.341 nan 8.270 nan 0.000 0.426 131 L N 0.500 121.797 121.223 0.124 0.000 2.395 131 L HA -0.041 4.290 4.340 -0.015 0.000 0.218 131 L C -0.040 176.888 176.870 0.096 0.000 1.130 131 L CA -0.018 54.923 54.840 0.169 0.000 0.826 131 L CB -0.150 42.071 42.059 0.269 0.000 0.941 131 L HN 0.288 nan 8.230 nan 0.000 0.451 132 N N -0.713 118.029 118.700 0.070 0.000 2.740 132 N HA -0.293 4.438 4.740 -0.015 0.000 0.248 132 N C -0.276 175.231 175.510 -0.005 0.000 1.062 132 N CA 0.673 53.741 53.050 0.031 0.000 0.704 132 N CB -1.782 36.710 38.487 0.009 0.000 0.968 132 N HN 0.363 nan 8.380 nan 0.000 0.547 133 Y N 1.463 121.723 120.300 -0.067 0.000 2.620 133 Y HA 0.287 4.828 4.550 -0.015 0.000 0.352 133 Y C 1.688 177.527 175.900 -0.102 0.000 1.140 133 Y CA 1.149 59.175 58.100 -0.124 0.000 1.529 133 Y CB -0.381 38.004 38.460 -0.124 0.000 1.321 133 Y HN 0.481 nan 8.280 nan 0.000 0.501 134 G N 4.530 113.171 108.800 -0.266 0.000 2.634 134 G HA2 -0.507 3.444 3.960 -0.015 0.000 0.309 134 G HA3 -0.507 3.444 3.960 -0.015 0.000 0.309 134 G C 0.880 175.776 174.900 -0.007 0.000 1.265 134 G CA 0.796 45.794 45.100 -0.169 0.000 0.998 134 G HN 0.864 nan 8.290 nan 0.000 0.551 135 N N 1.320 120.041 118.700 0.035 0.000 2.461 135 N HA 0.036 4.767 4.740 -0.015 0.000 0.188 135 N C 0.973 176.515 175.510 0.053 0.000 1.134 135 N CA 1.304 54.380 53.050 0.042 0.000 0.878 135 N CB -0.197 38.310 38.487 0.034 0.000 0.972 135 N HN 0.984 nan 8.380 nan 0.000 0.456 136 K N -0.967 119.488 120.400 0.092 0.000 3.020 136 K HA -0.223 4.088 4.320 -0.015 0.000 0.266 136 K C -0.589 176.024 176.600 0.022 0.000 1.067 136 K CA 0.732 57.061 56.287 0.071 0.000 0.780 136 K CB -1.869 30.654 32.500 0.040 0.000 1.220 136 K HN 0.315 nan 8.250 nan 0.000 0.483 137 N N 1.398 120.120 118.700 0.037 0.000 2.558 137 N HA 0.167 4.898 4.740 -0.015 0.000 0.233 137 N C 0.594 176.107 175.510 0.005 0.000 1.038 137 N CA -0.203 52.856 53.050 0.015 0.000 0.934 137 N CB 0.567 39.074 38.487 0.032 0.000 1.175 137 N HN 0.183 nan 8.380 nan 0.000 0.512 138 L N 2.266 123.447 121.223 -0.069 0.000 2.478 138 L HA 0.148 4.479 4.340 -0.015 0.000 0.223 138 L C 1.734 178.604 176.870 0.000 0.000 1.140 138 L CA 0.430 55.172 54.840 -0.163 0.000 0.842 138 L CB -0.712 41.187 42.059 -0.268 0.000 0.953 138 L HN 0.694 nan 8.230 nan 0.000 0.452 139 G N 0.435 109.249 108.800 0.024 0.000 2.634 139 G HA2 -0.407 3.544 3.960 -0.015 0.000 0.309 139 G HA3 -0.407 3.544 3.960 -0.015 0.000 0.309 139 G C 0.897 175.847 174.900 0.082 0.000 1.265 139 G CA 0.502 45.636 45.100 0.057 0.000 0.998 139 G HN 0.243 nan 8.290 nan 0.000 0.551 140 S N -0.469 115.295 115.700 0.107 0.000 2.507 140 S HA 0.085 4.546 4.470 -0.015 0.000 0.235 140 S C 0.848 175.584 174.600 0.226 0.000 0.988 140 S CA 1.420 59.696 58.200 0.126 0.000 0.944 140 S CB -0.340 62.914 63.200 0.091 0.000 0.762 140 S HN 1.360 nan 8.310 nan 0.000 0.526 141 Y N 0.550 120.904 120.300 0.090 0.000 3.305 141 Y HA -0.352 4.190 4.550 -0.015 0.000 0.209 141 Y C 0.746 176.818 175.900 0.287 0.000 1.354 141 Y CA 0.493 58.688 58.100 0.158 0.000 1.392 141 Y CB -1.343 37.135 38.460 0.030 0.000 1.446 141 Y HN 0.116 nan 8.280 nan 0.000 0.553 142 K N -0.542 119.946 120.400 0.147 0.000 3.956 142 K HA 0.397 4.708 4.320 -0.015 0.000 0.194 142 K C 0.613 177.106 176.600 -0.178 0.000 1.153 142 K CA 0.475 56.760 56.287 -0.003 0.000 1.676 142 K CB 0.198 32.695 32.500 -0.006 0.000 2.322 142 K HN 0.022 nan 8.250 nan 0.000 0.493 143 S N 1.530 116.990 115.700 -0.400 0.000 3.266 143 S HA 0.090 4.551 4.470 -0.015 0.000 0.209 143 S C 0.382 174.378 174.600 -1.007 0.000 1.409 143 S CA -0.343 57.205 58.200 -1.086 0.000 1.179 143 S CB -0.530 62.207 63.200 -0.773 0.000 1.218 143 S HN 0.385 nan 8.310 nan 0.000 0.514 144 Y N -0.423 119.575 120.300 -0.502 0.000 2.421 144 Y HA -0.055 4.486 4.550 -0.015 0.000 0.292 144 Y C 1.545 177.356 175.900 -0.148 0.000 1.136 144 Y CA 0.508 58.502 58.100 -0.177 0.000 1.255 144 Y CB -0.922 37.559 38.460 0.035 0.000 0.991 144 Y HN 0.735 nan 8.280 nan 0.000 0.552 145 W N -0.479 120.489 121.300 -0.554 0.000 3.139 145 W HA 0.363 5.014 4.660 -0.015 0.000 0.260 145 W C -0.019 176.409 176.519 -0.151 0.000 1.312 145 W CA -0.492 56.594 57.345 -0.432 0.000 1.606 145 W CB -0.132 28.895 29.460 -0.722 0.000 1.118 145 W HN -0.193 nan 8.180 nan 0.000 0.675 146 M N 2.916 122.210 119.600 -0.510 0.000 2.103 146 M HA 0.174 4.645 4.480 -0.015 0.000 0.350 146 M C 0.284 176.525 176.300 -0.098 0.000 1.100 146 M CA -0.601 54.550 55.300 -0.249 0.000 1.042 146 M CB 0.344 32.727 32.600 -0.362 0.000 1.368 146 M HN 0.080 nan 8.290 nan 0.000 0.404 147 E N 1.142 121.361 120.200 0.033 0.000 2.269 147 E HA -0.245 4.096 4.350 -0.015 0.000 0.223 147 E C -0.393 176.228 176.600 0.036 0.000 1.244 147 E CA 1.121 57.563 56.400 0.070 0.000 0.713 147 E CB -0.869 28.876 29.700 0.074 0.000 1.178 147 E HN 0.838 nan 8.360 nan 0.000 0.370 148 D N -1.786 118.631 120.400 0.028 0.000 3.389 148 D HA 0.282 4.913 4.640 -0.015 0.000 0.214 148 D C 1.297 177.635 176.300 0.064 0.000 1.412 148 D CA 0.624 54.640 54.000 0.026 0.000 1.099 148 D CB -0.068 40.721 40.800 -0.019 0.000 1.232 148 D HN -0.062 nan 8.370 nan 0.000 0.604 149 S N -0.361 115.388 115.700 0.082 0.000 2.377 149 S HA 0.037 4.498 4.470 -0.015 0.000 0.223 149 S C 0.889 175.548 174.600 0.099 0.000 1.030 149 S CA 0.064 58.316 58.200 0.086 0.000 0.970 149 S CB -0.208 63.046 63.200 0.089 0.000 0.830 149 S HN 0.331 nan 8.310 nan 0.000 0.473 150 L N 2.631 123.937 121.223 0.137 0.000 2.367 150 L HA 0.462 4.793 4.340 -0.015 0.000 0.275 150 L C -0.542 176.414 176.870 0.143 0.000 1.129 150 L CA 0.390 55.318 54.840 0.147 0.000 0.839 150 L CB 0.371 42.541 42.059 0.184 0.000 1.133 150 L HN 0.177 nan 8.230 nan 0.000 0.453 151 K N 6.265 126.745 120.400 0.133 0.000 2.498 151 K HA 0.622 4.933 4.320 -0.015 0.000 0.254 151 K C -1.495 175.134 176.600 0.048 0.000 0.933 151 K CA -0.708 55.645 56.287 0.110 0.000 0.806 151 K CB 2.688 35.224 32.500 0.061 0.000 1.301 151 K HN 0.623 nan 8.250 nan 0.000 0.432 152 I N 0.807 121.385 120.570 0.013 0.000 2.827 152 I HA 0.290 4.451 4.170 -0.015 0.000 0.298 152 I C -0.712 175.396 176.117 -0.014 0.000 1.235 152 I CA -0.430 60.773 61.300 -0.161 0.000 1.021 152 I CB 2.297 39.993 38.000 -0.507 0.000 1.259 152 I HN 0.843 nan 8.210 nan 0.000 0.427 153 S N 4.265 119.910 115.700 -0.092 0.000 2.652 153 S HA 0.262 4.723 4.470 -0.015 0.000 0.270 153 S C 0.741 175.417 174.600 0.127 0.000 1.243 153 S CA -0.457 57.772 58.200 0.048 0.000 0.999 153 S CB 1.418 64.607 63.200 -0.019 0.000 0.973 153 S HN 0.843 nan 8.310 nan 0.000 0.544 154 N N -0.450 118.408 118.700 0.263 0.000 2.120 154 N HA -0.142 4.589 4.740 -0.015 0.000 0.188 154 N C 1.663 177.249 175.510 0.126 0.000 1.024 154 N CA 1.182 54.428 53.050 0.327 0.000 0.852 154 N CB -0.263 38.405 38.487 0.301 0.000 1.003 154 N HN 0.617 nan 8.380 nan 0.000 0.424 155 L N 1.894 123.134 121.223 0.029 0.000 2.027 155 L HA -0.092 4.239 4.340 -0.015 0.000 0.206 155 L C 1.859 178.623 176.870 -0.176 0.000 1.074 155 L CA 1.710 56.517 54.840 -0.055 0.000 0.745 155 L CB -0.665 41.366 42.059 -0.046 0.000 0.898 155 L HN 0.128 nan 8.230 nan 0.000 0.433 156 E N -0.933 119.051 120.200 -0.361 0.000 2.118 156 E HA -0.253 4.088 4.350 -0.015 0.000 0.195 156 E C 2.145 178.556 176.600 -0.315 0.000 0.992 156 E CA 1.252 57.351 56.400 -0.501 0.000 0.804 156 E CB -0.159 29.109 29.700 -0.720 0.000 0.741 156 E HN 0.596 nan 8.360 nan 0.000 0.458 157 Q N 0.215 119.880 119.800 -0.225 0.000 2.135 157 Q HA -0.157 4.174 4.340 -0.015 0.000 0.204 157 Q C 2.411 178.399 176.000 -0.020 0.000 0.981 157 Q CA 1.233 56.925 55.803 -0.184 0.000 0.856 157 Q CB -0.085 28.557 28.738 -0.161 0.000 0.902 157 Q HN 0.251 nan 8.270 nan 0.000 0.425 158 V N 0.953 120.886 119.914 0.031 0.000 2.283 158 V HA -0.221 3.890 4.120 -0.015 0.000 0.243 158 V C 2.312 178.423 176.094 0.027 0.000 1.039 158 V CA 1.311 63.683 62.300 0.120 0.000 1.016 158 V CB -0.487 31.466 31.823 0.217 0.000 0.650 158 V HN 0.260 nan 8.190 nan 0.000 0.449 159 I N -0.043 120.512 120.570 -0.025 0.000 2.163 159 I HA -0.220 3.941 4.170 -0.015 0.000 0.243 159 I C 2.383 178.429 176.117 -0.117 0.000 1.085 159 I CA 1.384 62.632 61.300 -0.086 0.000 1.347 159 I CB -0.466 37.456 38.000 -0.130 0.000 1.044 159 I HN 0.149 nan 8.210 nan 0.000 0.408 160 V N 0.464 120.320 119.914 -0.096 0.000 2.358 160 V HA -0.300 3.811 4.120 -0.015 0.000 0.246 160 V C 2.209 178.379 176.094 0.127 0.000 1.047 160 V CA 1.891 64.177 62.300 -0.024 0.000 1.035 160 V CB -0.662 31.091 31.823 -0.117 0.000 0.658 160 V HN 0.392 nan 8.190 nan 0.000 0.452 161 F N 0.780 120.696 119.950 -0.057 0.000 2.113 161 F HA -0.182 4.336 4.527 -0.016 0.000 0.297 161 F C 2.690 178.271 175.800 -0.366 0.000 1.103 161 F CA 1.702 59.654 58.000 -0.080 0.000 1.248 161 F CB -0.008 38.984 39.000 -0.014 0.000 0.999 161 F HN 0.022 nan 8.300 nan 0.000 0.475 162 K N 0.958 120.991 120.400 -0.612 0.000 2.026 162 K HA -0.218 4.093 4.320 -0.015 0.000 0.208 162 K C 1.520 177.764 176.600 -0.594 0.000 1.048 162 K CA 1.671 57.206 56.287 -1.253 0.000 0.929 162 K CB -0.590 31.240 32.500 -1.116 0.000 0.713 162 K HN 0.271 nan 8.250 nan 0.000 0.439 163 N N 1.083 119.599 118.700 -0.306 0.000 2.142 163 N HA -0.156 4.575 4.740 -0.015 0.000 0.186 163 N C 1.824 177.299 175.510 -0.059 0.000 1.023 163 N CA 1.268 54.229 53.050 -0.149 0.000 0.852 163 N CB -0.292 38.152 38.487 -0.072 0.000 0.998 163 N HN 0.304 nan 8.380 nan 0.000 0.424 164 M N -0.123 119.482 119.600 0.008 0.000 2.080 164 M HA -0.130 4.341 4.480 -0.015 0.000 0.260 164 M C 1.409 177.705 176.300 -0.007 0.000 1.068 164 M CA 1.428 56.785 55.300 0.094 0.000 1.109 164 M CB 0.087 32.783 32.600 0.160 0.000 1.342 164 M HN 0.006 nan 8.290 nan 0.000 0.405 165 M N -0.112 119.395 119.600 -0.154 0.000 2.334 165 M HA 0.078 4.549 4.480 -0.015 0.000 0.266 165 M C 0.758 176.963 176.300 -0.158 0.000 1.082 165 M CA 0.900 56.076 55.300 -0.207 0.000 1.141 165 M CB -0.824 31.538 32.600 -0.398 0.000 1.380 165 M HN 0.105 nan 8.290 nan 0.000 0.440 170 H N 0.461 119.445 119.070 -0.143 0.000 2.547 170 H HA 0.213 4.760 4.556 -0.015 0.000 0.272 170 H C -0.378 174.803 175.328 -0.245 0.000 0.989 170 H CA 0.116 56.037 56.048 -0.212 0.000 1.214 170 H CB -0.230 29.367 29.762 -0.275 0.000 1.389 170 H HN 0.345 nan 8.280 nan 0.000 0.577 171 F N 2.818 122.529 119.950 -0.400 0.000 2.484 171 F HA 0.111 4.629 4.527 -0.014 0.000 0.360 171 F C 1.334 177.044 175.800 -0.150 0.000 1.101 171 F CA -0.236 57.573 58.000 -0.318 0.000 1.251 171 F CB 0.797 39.693 39.000 -0.172 0.000 1.132 171 F HN 0.104 nan 8.300 nan 0.000 0.570 172 S N 2.464 118.201 115.700 0.062 0.000 2.603 172 S HA 0.237 4.698 4.470 -0.015 0.000 0.268 172 S C 0.903 175.523 174.600 0.033 0.000 1.317 172 S CA -0.858 57.361 58.200 0.032 0.000 1.012 172 S CB 1.312 64.526 63.200 0.023 0.000 0.926 172 S HN 0.729 nan 8.310 nan 0.000 0.539 173 K N 1.336 121.747 120.400 0.019 0.000 2.057 173 K HA -0.146 4.165 4.320 -0.015 0.000 0.207 173 K C 2.221 178.822 176.600 0.002 0.000 1.049 173 K CA 1.741 58.032 56.287 0.006 0.000 0.931 173 K CB -0.278 32.225 32.500 0.005 0.000 0.714 173 K HN 0.837 nan 8.250 nan 0.000 0.440 174 K N 0.625 121.030 120.400 0.009 0.000 2.097 174 K HA -0.034 4.277 4.320 -0.015 0.000 0.206 174 K C 2.191 178.789 176.600 -0.003 0.000 1.049 174 K CA 1.344 57.635 56.287 0.007 0.000 0.933 174 K CB -0.205 32.305 32.500 0.017 0.000 0.717 174 K HN 0.025 nan 8.250 nan 0.000 0.442 175 A N 2.086 124.903 122.820 -0.005 0.000 1.898 175 A HA -0.128 4.183 4.320 -0.015 0.000 0.216 175 A C 2.009 179.565 177.584 -0.046 0.000 1.181 175 A CA 1.570 53.593 52.037 -0.024 0.000 0.620 175 A CB -0.355 18.641 19.000 -0.006 0.000 0.819 175 A HN 0.347 nan 8.150 nan 0.000 0.442 176 K N -0.334 120.041 120.400 -0.041 0.000 2.057 176 K HA -0.121 4.190 4.320 -0.015 0.000 0.206 176 K C 1.792 178.360 176.600 -0.053 0.000 1.050 176 K CA 1.390 57.636 56.287 -0.068 0.000 0.935 176 K CB -0.218 32.242 32.500 -0.066 0.000 0.715 176 K HN 0.383 nan 8.250 nan 0.000 0.439 177 N N 1.135 119.817 118.700 -0.031 0.000 2.084 177 N HA -0.204 4.527 4.740 -0.015 0.000 0.190 177 N C 1.781 177.295 175.510 0.006 0.000 1.030 177 N CA 1.191 54.235 53.050 -0.011 0.000 0.849 177 N CB -0.213 38.273 38.487 -0.001 0.000 1.012 177 N HN 0.283 nan 8.380 nan 0.000 0.423 178 Q N 0.022 119.821 119.800 -0.002 0.000 2.119 178 Q HA -0.078 4.253 4.340 -0.015 0.000 0.201 178 Q C 1.989 177.990 176.000 0.002 0.000 0.972 178 Q CA 0.820 56.624 55.803 0.002 0.000 0.847 178 Q CB -0.067 28.668 28.738 -0.006 0.000 0.903 178 Q HN 0.240 nan 8.270 nan 0.000 0.433 179 L N 0.160 121.371 121.223 -0.020 0.000 2.017 179 L HA -0.147 4.184 4.340 -0.015 0.000 0.208 179 L C 2.355 179.251 176.870 0.044 0.000 1.073 179 L CA 2.382 57.206 54.840 -0.025 0.000 0.745 179 L CB -1.121 40.884 42.059 -0.091 0.000 0.894 179 L HN 0.187 nan 8.230 nan 0.000 0.432 180 S N -1.049 114.686 115.700 0.058 0.000 2.359 180 S HA -0.230 4.231 4.470 -0.015 0.000 0.224 180 S C 2.119 176.868 174.600 0.249 0.000 1.035 180 S CA 1.795 60.074 58.200 0.131 0.000 1.018 180 S CB -0.558 62.641 63.200 -0.002 0.000 0.876 180 S HN 0.681 nan 8.310 nan 0.000 0.448 181 S N 1.216 117.017 115.700 0.168 0.000 2.387 181 S HA -0.130 4.331 4.470 -0.015 0.000 0.230 181 S C 2.183 176.842 174.600 0.098 0.000 1.035 181 S CA 1.530 59.820 58.200 0.150 0.000 1.014 181 S CB -0.601 62.646 63.200 0.078 0.000 0.836 181 S HN 0.867 nan 8.310 nan 0.000 0.466 182 S N 1.142 116.882 115.700 0.066 0.000 2.447 182 S HA 0.099 4.560 4.470 -0.015 0.000 0.233 182 S C 1.456 176.075 174.600 0.032 0.000 1.006 182 S CA 0.588 58.801 58.200 0.022 0.000 0.957 182 S CB -0.391 62.807 63.200 -0.004 0.000 0.773 182 S HN 0.476 nan 8.310 nan 0.000 0.507 183 L N 0.623 121.909 121.223 0.104 0.000 2.607 183 L HA 0.427 4.758 4.340 -0.015 0.000 0.228 183 L C 0.417 177.324 176.870 0.062 0.000 1.123 183 L CA -0.367 54.532 54.840 0.099 0.000 0.890 183 L CB -0.001 42.150 42.059 0.152 0.000 1.103 183 L HN 0.288 nan 8.230 nan 0.000 0.468 184 L N 0.535 121.750 121.223 -0.013 0.000 2.477 184 L HA 0.050 4.381 4.340 -0.015 0.000 0.272 184 L C 0.722 177.456 176.870 -0.227 0.000 1.157 184 L CA 0.934 55.540 54.840 -0.390 0.000 0.889 184 L CB 0.530 42.363 42.059 -0.376 0.000 1.158 184 L HN 0.034 nan 8.230 nan 0.000 0.473 185 I N 2.891 123.326 120.570 -0.224 0.000 3.194 185 I HA 0.184 4.345 4.170 -0.015 0.000 0.271 185 I C 0.467 176.517 176.117 -0.112 0.000 1.150 185 I CA 0.039 61.285 61.300 -0.091 0.000 1.440 185 I CB 0.149 38.169 38.000 0.033 0.000 1.276 185 I HN 0.566 nan 8.210 nan 0.000 0.457 186 K N 1.423 121.738 120.400 -0.142 0.000 2.498 186 K HA 0.449 4.760 4.320 -0.015 0.000 0.254 186 K C -1.153 175.301 176.600 -0.244 0.000 0.933 186 K CA -0.679 55.523 56.287 -0.142 0.000 0.806 186 K CB 2.257 34.733 32.500 -0.040 0.000 1.301 186 K HN -0.193 nan 8.250 nan 0.000 0.432 187 K N 3.027 123.261 120.400 -0.277 0.000 2.513 187 K HA 0.325 4.636 4.320 -0.015 0.000 0.251 187 K C -1.302 175.092 176.600 -0.342 0.000 0.939 187 K CA -0.616 55.478 56.287 -0.322 0.000 0.793 187 K CB 0.905 33.277 32.500 -0.213 0.000 1.241 187 K HN 0.819 nan 8.250 nan 0.000 0.431 188 N N 1.285 119.711 118.700 -0.457 0.000 3.283 188 N HA 0.174 4.905 4.740 -0.015 0.000 0.338 188 N C 0.203 175.578 175.510 -0.225 0.000 1.517 188 N CA -0.555 52.305 53.050 -0.316 0.000 0.733 188 N CB 0.358 38.647 38.487 -0.331 0.000 1.797 188 N HN 0.559 nan 8.380 nan 0.000 0.637 189 E N -0.560 119.553 120.200 -0.145 0.000 2.153 189 E HA -0.072 4.269 4.350 -0.015 0.000 0.194 189 E C 0.739 177.302 176.600 -0.061 0.000 0.988 189 E CA 0.978 57.327 56.400 -0.085 0.000 0.811 189 E CB 0.059 29.726 29.700 -0.055 0.000 0.746 189 E HN 0.403 nan 8.360 nan 0.000 0.466 190 K N -0.221 120.149 120.400 -0.051 0.000 2.242 190 K HA 0.038 4.349 4.320 -0.015 0.000 0.200 190 K C 0.593 177.278 176.600 0.143 0.000 1.050 190 K CA 0.512 56.832 56.287 0.057 0.000 0.981 190 K CB 0.415 33.005 32.500 0.149 0.000 0.795 190 K HN 0.201 nan 8.250 nan 0.000 0.477 191 Y N -1.059 119.233 120.300 -0.013 0.000 2.624 191 Y HA 0.514 5.054 4.550 -0.016 0.000 0.334 191 Y C -1.672 174.228 175.900 -0.001 0.000 1.155 191 Y CA -1.315 56.791 58.100 0.011 0.000 1.046 191 Y CB 1.029 39.496 38.460 0.011 0.000 1.316 191 Y HN -0.190 nan 8.280 nan 0.000 0.457 192 E N 3.143 123.460 120.200 0.196 0.000 2.176 192 E HA 0.447 4.788 4.350 -0.015 0.000 0.267 192 E C -1.731 174.995 176.600 0.210 0.000 0.893 192 E CA -1.110 55.327 56.400 0.060 0.000 0.761 192 E CB 2.591 32.343 29.700 0.086 0.000 1.133 192 E HN 0.570 nan 8.360 nan 0.000 0.409 193 L N 4.560 125.825 121.223 0.069 0.000 2.313 193 L HA 0.485 4.816 4.340 -0.015 0.000 0.283 193 L C -1.683 175.082 176.870 -0.175 0.000 1.013 193 L CA -0.531 54.395 54.840 0.143 0.000 0.816 193 L CB 0.302 42.538 42.059 0.296 0.000 1.236 193 L HN 0.625 nan 8.230 nan 0.000 0.419 194 Y N 3.242 123.438 120.300 -0.174 0.000 2.468 194 Y HA 0.815 5.356 4.550 -0.015 0.000 0.342 194 Y C 0.755 176.461 175.900 -0.324 0.000 1.021 194 Y CA -0.249 57.614 58.100 -0.394 0.000 1.079 194 Y CB 2.451 40.245 38.460 -1.111 0.000 1.226 194 Y HN 0.790 nan 8.280 nan 0.000 0.460 195 G N 1.604 110.354 108.800 -0.084 0.000 2.322 195 G HA2 0.471 4.422 3.960 -0.015 0.000 0.295 195 G HA3 0.471 4.422 3.960 -0.015 0.000 0.295 195 G C -2.399 172.409 174.900 -0.154 0.000 1.369 195 G CA -1.039 43.852 45.100 -0.349 0.000 0.821 195 G HN 0.411 nan 8.290 nan 0.000 0.536 196 K N 0.257 120.488 120.400 -0.281 0.000 2.513 196 K HA 0.704 5.015 4.320 -0.015 0.000 0.251 196 K C 0.253 176.936 176.600 0.139 0.000 0.939 196 K CA -0.157 56.108 56.287 -0.037 0.000 0.793 196 K CB 1.522 33.917 32.500 -0.175 0.000 1.241 196 K HN 0.973 nan 8.250 nan 0.000 0.431 197 T N -0.105 114.627 114.554 0.296 0.000 2.882 197 T HA 0.779 5.120 4.350 -0.015 0.000 0.287 197 T C 0.402 175.232 174.700 0.216 0.000 1.014 197 T CA -0.517 61.782 62.100 0.332 0.000 1.049 197 T CB 1.428 70.439 68.868 0.239 0.000 1.001 197 T HN 0.601 nan 8.240 nan 0.000 0.525 198 G N 0.052 109.035 108.800 0.304 0.000 2.719 198 G HA2 0.588 4.539 3.960 -0.015 0.000 0.298 198 G HA3 0.588 4.539 3.960 -0.015 0.000 0.298 198 G C -1.256 173.857 174.900 0.355 0.000 1.411 198 G CA -0.802 44.491 45.100 0.322 0.000 0.991 198 G HN 0.843 nan 8.290 nan 0.000 0.509 199 T N 0.202 114.932 114.554 0.293 0.000 2.991 199 T HA 0.638 4.979 4.350 -0.015 0.000 0.303 199 T C 0.045 174.899 174.700 0.257 0.000 1.015 199 T CA -0.376 61.869 62.100 0.241 0.000 1.007 199 T CB 1.874 70.865 68.868 0.205 0.000 1.034 199 T HN 0.931 nan 8.240 nan 0.000 0.446 200 G N 2.389 111.335 108.800 0.243 0.000 2.368 200 G HA2 0.696 4.647 3.960 -0.015 0.000 0.320 200 G HA3 0.696 4.647 3.960 -0.015 0.000 0.320 200 G C -0.718 174.302 174.900 0.201 0.000 1.158 200 G CA -0.501 44.725 45.100 0.211 0.000 0.912 200 G HN 0.729 nan 8.290 nan 0.000 0.456 201 I N 2.096 122.762 120.570 0.160 0.000 2.406 201 I HA 0.318 4.479 4.170 -0.015 0.000 0.290 201 I C -0.551 175.606 176.117 0.066 0.000 0.999 201 I CA -0.915 60.447 61.300 0.104 0.000 1.124 201 I CB 2.428 40.467 38.000 0.065 0.000 1.289 201 I HN 0.075 nan 8.210 nan 0.000 0.441 202 V N 6.248 126.190 119.914 0.046 0.000 2.376 202 V HA 0.297 4.408 4.120 -0.015 0.000 0.287 202 V C 0.590 176.692 176.094 0.013 0.000 1.015 202 V CA -0.660 61.663 62.300 0.037 0.000 0.834 202 V CB 1.095 32.949 31.823 0.051 0.000 1.001 202 V HN 0.967 nan 8.190 nan 0.000 0.428 203 N N 3.749 122.453 118.700 0.007 0.000 2.727 203 N HA -0.244 4.487 4.740 -0.015 0.000 0.249 203 N C 1.127 176.622 175.510 -0.026 0.000 1.048 203 N CA 0.949 53.996 53.050 -0.005 0.000 0.714 203 N CB -0.564 37.924 38.487 0.002 0.000 0.959 203 N HN 1.449 nan 8.380 nan 0.000 0.544 204 G N -0.313 108.460 108.800 -0.045 0.000 2.217 204 G HA2 -0.323 3.628 3.960 -0.015 0.000 0.246 204 G HA3 -0.323 3.628 3.960 -0.015 0.000 0.246 204 G C -0.051 174.754 174.900 -0.158 0.000 0.990 204 G CA 0.748 45.793 45.100 -0.093 0.000 0.627 204 G HN 0.566 nan 8.290 nan 0.000 0.522 205 K N 0.517 120.855 120.400 -0.103 0.000 2.183 205 K HA 0.520 4.831 4.320 -0.015 0.000 0.274 205 K C -0.228 176.337 176.600 -0.059 0.000 1.009 205 K CA -0.815 55.416 56.287 -0.094 0.000 0.888 205 K CB 0.411 32.901 32.500 -0.017 0.000 1.078 205 K HN 0.211 nan 8.250 nan 0.000 0.459 206 Y N 3.262 123.569 120.300 0.011 0.000 2.544 206 Y HA -0.089 4.453 4.550 -0.014 0.000 0.330 206 Y C 1.254 177.150 175.900 -0.006 0.000 1.136 206 Y CA 0.038 58.141 58.100 0.005 0.000 1.417 206 Y CB 0.606 39.059 38.460 -0.012 0.000 1.229 206 Y HN 0.755 nan 8.280 nan 0.000 0.532 207 N N 1.531 120.334 118.700 0.171 0.000 2.211 207 N HA 0.010 4.741 4.740 -0.015 0.000 0.216 207 N C -1.164 174.356 175.510 0.017 0.000 1.240 207 N CA 0.073 53.174 53.050 0.085 0.000 0.895 207 N CB 0.624 39.169 38.487 0.096 0.000 1.102 207 N HN 0.577 nan 8.380 nan 0.000 0.498 208 N N -0.159 118.548 118.700 0.012 0.000 2.697 208 N HA 0.370 5.101 4.740 -0.015 0.000 0.271 208 N C -1.642 173.816 175.510 -0.087 0.000 1.149 208 N CA -0.279 52.735 53.050 -0.060 0.000 0.939 208 N CB 1.210 39.781 38.487 0.141 0.000 1.534 208 N HN 0.111 nan 8.380 nan 0.000 0.556 209 G N 1.657 110.254 108.800 -0.339 0.000 2.513 209 G HA2 0.678 4.629 3.960 -0.015 0.000 0.317 209 G HA3 0.678 4.629 3.960 -0.015 0.000 0.317 209 G C -1.523 173.250 174.900 -0.212 0.000 1.277 209 G CA -0.483 44.497 45.100 -0.201 0.000 0.955 209 G HN 0.363 nan 8.290 nan 0.000 0.484 210 W N 0.760 122.149 121.300 0.149 0.000 3.032 210 W HA 0.681 5.332 4.660 -0.015 0.000 0.335 210 W C -1.371 175.317 176.519 0.283 0.000 1.154 210 W CA -0.925 56.557 57.345 0.227 0.000 1.204 210 W CB 2.784 32.367 29.460 0.204 0.000 1.416 210 W HN 0.414 nan 8.180 nan 0.000 0.521 211 F N 2.913 123.124 119.950 0.434 0.000 2.585 211 F HA 0.715 5.233 4.527 -0.014 0.000 0.319 211 F C -1.560 174.423 175.800 0.306 0.000 1.165 211 F CA -1.328 56.858 58.000 0.311 0.000 0.949 211 F CB 1.001 40.170 39.000 0.282 0.000 1.218 211 F HN 0.012 nan 8.300 nan 0.000 0.453 212 V N 5.736 125.449 119.914 -0.335 0.000 2.487 212 V HA 0.964 5.075 4.120 -0.015 0.000 0.298 212 V C -0.008 175.667 176.094 -0.698 0.000 1.028 212 V CA -0.013 62.057 62.300 -0.382 0.000 0.860 212 V CB 1.052 32.724 31.823 -0.251 0.000 0.991 212 V HN 1.068 nan 8.190 nan 0.000 0.427 213 G N 3.503 111.743 108.800 -0.933 0.000 2.570 213 G HA2 0.713 4.664 3.960 -0.015 0.000 0.310 213 G HA3 0.713 4.664 3.960 -0.015 0.000 0.310 213 G C -1.880 172.612 174.900 -0.681 0.000 1.266 213 G CA -0.328 44.306 45.100 -0.777 0.000 0.825 213 G HN 0.900 nan 8.290 nan 0.000 0.483 214 Y N -2.311 117.779 120.300 -0.350 0.000 2.609 214 Y HA 0.779 5.320 4.550 -0.015 0.000 0.336 214 Y C -1.006 175.076 175.900 0.304 0.000 1.129 214 Y CA -1.637 56.360 58.100 -0.172 0.000 1.040 214 Y CB 1.459 39.399 38.460 -0.866 0.000 1.310 214 Y HN 0.478 nan 8.280 nan 0.000 0.460 215 V N 3.499 123.689 119.914 0.460 0.000 2.540 215 V HA 0.480 4.591 4.120 -0.015 0.000 0.302 215 V C -0.342 175.988 176.094 0.393 0.000 1.035 215 V CA -0.816 61.727 62.300 0.406 0.000 0.873 215 V CB 1.671 33.648 31.823 0.257 0.000 0.992 215 V HN 0.719 nan 8.190 nan 0.000 0.428 216 I N 4.614 125.413 120.570 0.382 0.000 2.339 216 I HA 0.489 4.651 4.170 -0.015 0.000 0.290 216 I C 0.645 176.920 176.117 0.263 0.000 0.994 216 I CA -0.093 61.376 61.300 0.281 0.000 1.191 216 I CB 2.007 40.166 38.000 0.266 0.000 1.343 216 I HN 0.808 nan 8.210 nan 0.000 0.458 217 T N 0.740 115.429 114.554 0.226 0.000 2.919 217 T HA 0.301 4.642 4.350 -0.015 0.000 0.282 217 T C 0.683 175.415 174.700 0.054 0.000 1.020 217 T CA -0.741 61.461 62.100 0.169 0.000 0.994 217 T CB 1.066 70.067 68.868 0.220 0.000 1.180 217 T HN 0.418 nan 8.240 nan 0.000 0.566 218 N N -0.695 117.963 118.700 -0.070 0.000 2.550 218 N HA 0.083 4.814 4.740 -0.015 0.000 0.186 218 N C 0.822 176.152 175.510 -0.300 0.000 1.110 218 N CA 0.711 53.628 53.050 -0.222 0.000 0.912 218 N CB -0.282 37.997 38.487 -0.347 0.000 0.968 218 N HN 0.730 nan 8.380 nan 0.000 0.448 219 H N -2.996 116.111 119.070 0.062 0.000 3.440 219 H HA 0.280 4.827 4.556 -0.016 0.000 0.259 219 H C -0.509 174.815 175.328 -0.007 0.000 1.120 219 H CA -0.357 55.711 56.048 0.034 0.000 1.191 219 H CB 1.076 30.865 29.762 0.045 0.000 1.537 219 H HN -0.028 nan 8.280 nan 0.000 0.547 220 D N 0.077 120.523 120.400 0.077 0.000 2.643 220 D HA 0.252 4.884 4.640 -0.015 0.000 0.283 220 D C -1.398 174.804 176.300 -0.163 0.000 1.242 220 D CA -0.702 53.215 54.000 -0.138 0.000 0.863 220 D CB 2.139 42.721 40.800 -0.364 0.000 1.382 220 D HN -0.025 nan 8.370 nan 0.000 0.444 221 K N 1.464 121.667 120.400 -0.329 0.000 2.443 221 K HA 0.451 4.762 4.320 -0.015 0.000 0.252 221 K C -1.608 174.816 176.600 -0.293 0.000 0.933 221 K CA -0.600 55.579 56.287 -0.179 0.000 0.792 221 K CB 1.089 33.526 32.500 -0.104 0.000 1.185 221 K HN 0.385 nan 8.250 nan 0.000 0.425 222 Y N 2.774 123.104 120.300 0.049 0.000 2.331 222 Y HA 0.315 4.858 4.550 -0.013 0.000 0.334 222 Y C -0.767 175.222 175.900 0.148 0.000 0.960 222 Y CA -0.938 57.243 58.100 0.135 0.000 1.130 222 Y CB 1.121 39.670 38.460 0.147 0.000 1.164 222 Y HN 0.418 nan 8.280 nan 0.000 0.458 223 Y N 4.213 124.731 120.300 0.365 0.000 2.299 223 Y HA 0.472 5.014 4.550 -0.014 0.000 0.326 223 Y C -0.156 175.949 175.900 0.343 0.000 1.164 223 Y CA -0.700 57.556 58.100 0.260 0.000 1.234 223 Y CB 0.779 39.303 38.460 0.107 0.000 1.219 223 Y HN 0.536 nan 8.280 nan 0.000 0.497 224 F N -0.312 119.817 119.950 0.299 0.000 2.686 224 F HA 0.957 5.477 4.527 -0.012 0.000 0.311 224 F C -1.475 174.407 175.800 0.136 0.000 1.128 224 F CA -1.706 56.372 58.000 0.130 0.000 0.946 224 F CB 1.270 40.343 39.000 0.121 0.000 1.336 224 F HN 0.497 nan 8.300 nan 0.000 0.457 225 A N 0.945 123.889 122.820 0.207 0.000 2.540 225 A HA 0.708 5.019 4.320 -0.015 0.000 0.297 225 A C -1.407 176.433 177.584 0.427 0.000 1.056 225 A CA -0.672 51.541 52.037 0.294 0.000 0.700 225 A CB 1.426 20.577 19.000 0.251 0.000 1.280 225 A HN 0.859 nan 8.150 nan 0.000 0.398 226 T N 2.417 117.328 114.554 0.595 0.000 2.797 226 T HA 0.532 4.873 4.350 -0.015 0.000 0.279 226 T C -0.676 174.285 174.700 0.435 0.000 0.991 226 T CA -0.144 62.299 62.100 0.571 0.000 0.979 226 T CB 0.627 69.815 68.868 0.534 0.000 0.943 226 T HN 0.641 nan 8.240 nan 0.000 0.444 227 H N 3.356 122.502 119.070 0.126 0.000 2.495 227 H HA 0.572 5.119 4.556 -0.014 0.000 0.348 227 H C -1.365 173.847 175.328 -0.193 0.000 1.113 227 H CA -0.868 54.976 56.048 -0.340 0.000 1.195 227 H CB 1.039 30.358 29.762 -0.738 0.000 1.521 227 H HN 0.412 nan 8.280 nan 0.000 0.509 228 L N 3.907 124.586 121.223 -0.906 0.000 2.333 228 L HA 0.183 4.514 4.340 -0.015 0.000 0.280 228 L C 0.994 177.260 176.870 -1.006 0.000 1.004 228 L CA -0.464 53.993 54.840 -0.638 0.000 0.820 228 L CB 2.085 43.920 42.059 -0.372 0.000 1.247 228 L HN 0.658 nan 8.230 nan 0.000 0.416 229 S N -0.742 114.571 115.700 -0.646 0.000 2.505 229 S HA 0.262 4.724 4.470 -0.015 0.000 0.216 229 S C 0.067 174.548 174.600 -0.198 0.000 1.018 229 S CA -0.195 57.707 58.200 -0.497 0.000 0.911 229 S CB 0.424 63.443 63.200 -0.302 0.000 0.818 229 S HN 0.666 nan 8.310 nan 0.000 0.497 230 D N -1.774 118.546 120.400 -0.133 0.000 2.622 230 D HA 0.607 5.238 4.640 -0.015 0.000 0.255 230 D C 0.401 176.684 176.300 -0.028 0.000 1.246 230 D CA 0.771 54.743 54.000 -0.046 0.000 0.795 230 D CB 1.469 42.265 40.800 -0.007 0.000 1.369 230 D HN 0.298 nan 8.370 nan 0.000 0.425 231 G N 1.308 110.107 108.800 -0.002 0.000 3.185 231 G HA2 -0.157 3.794 3.960 -0.015 0.000 0.242 231 G HA3 -0.157 3.794 3.960 -0.015 0.000 0.242 231 G C -0.457 174.447 174.900 0.007 0.000 1.754 231 G CA 0.129 45.232 45.100 0.004 0.000 1.225 231 G HN 0.562 nan 8.290 nan 0.000 0.539 232 K N 2.659 123.042 120.400 -0.029 0.000 2.679 232 K HA 0.438 4.749 4.320 -0.015 0.000 0.188 232 K C -2.643 173.862 176.600 -0.160 0.000 1.055 232 K CA -1.573 54.693 56.287 -0.035 0.000 1.006 232 K CB 1.766 34.239 32.500 -0.045 0.000 1.317 232 K HN 0.256 nan 8.250 nan 0.000 0.584 233 P HA 0.059 nan 4.420 nan 0.000 0.238 233 P C -0.665 176.454 177.300 -0.303 0.000 1.794 233 P CA -0.097 62.865 63.100 -0.231 0.000 1.088 233 P CB 0.207 31.782 31.700 -0.207 0.000 1.923 234 S N 0.156 115.577 115.700 -0.465 0.000 2.621 234 S HA 0.589 5.050 4.470 -0.015 0.000 0.302 234 S C 1.627 176.080 174.600 -0.246 0.000 1.093 234 S CA -0.288 57.577 58.200 -0.558 0.000 1.017 234 S CB 1.386 63.967 63.200 -1.032 0.000 1.077 234 S HN 0.181 nan 8.310 nan 0.000 0.517 235 G N 0.975 109.717 108.800 -0.098 0.000 2.422 235 G HA2 -0.210 3.741 3.960 -0.015 0.000 0.218 235 G HA3 -0.210 3.741 3.960 -0.015 0.000 0.218 235 G C 1.205 176.081 174.900 -0.038 0.000 1.146 235 G CA 0.959 46.083 45.100 0.040 0.000 0.769 235 G HN 0.795 nan 8.290 nan 0.000 0.547 236 K N 0.224 120.553 120.400 -0.118 0.000 2.057 236 K HA -0.137 4.174 4.320 -0.015 0.000 0.207 236 K C 2.327 178.811 176.600 -0.194 0.000 1.049 236 K CA 1.467 57.661 56.287 -0.156 0.000 0.931 236 K CB -0.177 32.237 32.500 -0.144 0.000 0.714 236 K HN 0.249 nan 8.250 nan 0.000 0.440 237 N N 0.348 118.920 118.700 -0.213 0.000 2.216 237 N HA -0.062 4.669 4.740 -0.015 0.000 0.183 237 N C 1.454 176.840 175.510 -0.206 0.000 1.017 237 N CA 1.371 54.290 53.050 -0.217 0.000 0.861 237 N CB -0.174 38.169 38.487 -0.241 0.000 0.986 237 N HN 0.304 nan 8.380 nan 0.000 0.428 238 A N 0.431 123.160 122.820 -0.152 0.000 1.972 238 A HA -0.155 4.157 4.320 -0.015 0.000 0.219 238 A C 2.121 179.699 177.584 -0.010 0.000 1.169 238 A CA 1.667 53.673 52.037 -0.053 0.000 0.635 238 A CB -0.635 18.413 19.000 0.080 0.000 0.810 238 A HN 0.566 nan 8.150 nan 0.000 0.446 239 E N -0.128 119.961 120.200 -0.185 0.000 2.046 239 E HA -0.121 4.220 4.350 -0.015 0.000 0.190 239 E C 1.927 178.298 176.600 -0.381 0.000 0.982 239 E CA 0.861 56.901 56.400 -0.601 0.000 0.800 239 E CB -0.220 28.850 29.700 -1.050 0.000 0.756 239 E HN 0.599 nan 8.360 nan 0.000 0.449 240 L N 0.712 121.763 121.223 -0.288 0.000 2.012 240 L HA -0.224 4.107 4.340 -0.015 0.000 0.210 240 L C 2.590 179.331 176.870 -0.215 0.000 1.073 240 L CA 1.163 55.866 54.840 -0.229 0.000 0.748 240 L CB -0.350 41.590 42.059 -0.199 0.000 0.891 240 L HN 0.286 nan 8.230 nan 0.000 0.431 241 I N -1.040 119.392 120.570 -0.230 0.000 2.226 241 I HA -0.276 3.885 4.170 -0.015 0.000 0.245 241 I C 2.608 178.593 176.117 -0.220 0.000 1.100 241 I CA 1.078 62.211 61.300 -0.278 0.000 1.374 241 I CB -0.171 37.560 38.000 -0.449 0.000 1.057 241 I HN 0.184 nan 8.210 nan 0.000 0.413 242 S N 0.340 115.996 115.700 -0.074 0.000 2.359 242 S HA -0.244 4.217 4.470 -0.015 0.000 0.224 242 S C 1.879 176.374 174.600 -0.175 0.000 1.035 242 S CA 1.550 59.773 58.200 0.038 0.000 1.018 242 S CB -0.315 63.147 63.200 0.436 0.000 0.876 242 S HN 0.461 nan 8.310 nan 0.000 0.448 243 E N 0.786 120.881 120.200 -0.175 0.000 2.106 243 E HA -0.067 4.274 4.350 -0.015 0.000 0.192 243 E C 2.173 178.631 176.600 -0.236 0.000 0.984 243 E CA 0.756 57.028 56.400 -0.214 0.000 0.806 243 E CB 0.007 29.601 29.700 -0.176 0.000 0.750 243 E HN 0.379 nan 8.360 nan 0.000 0.458 244 K N 0.383 120.648 120.400 -0.226 0.000 2.057 244 K HA -0.114 4.197 4.320 -0.015 0.000 0.207 244 K C 2.148 178.591 176.600 -0.262 0.000 1.049 244 K CA 1.006 57.162 56.287 -0.219 0.000 0.931 244 K CB -0.100 32.279 32.500 -0.201 0.000 0.714 244 K HN 0.157 nan 8.250 nan 0.000 0.440 245 I N 1.219 121.584 120.570 -0.342 0.000 2.202 245 I HA -0.284 3.877 4.170 -0.015 0.000 0.242 245 I C 2.256 178.126 176.117 -0.412 0.000 1.091 245 I CA 1.092 62.123 61.300 -0.448 0.000 1.368 245 I CB -0.256 37.257 38.000 -0.812 0.000 1.058 245 I HN 0.096 nan 8.210 nan 0.000 0.410 246 L N 0.624 121.604 121.223 -0.406 0.000 2.042 246 L HA -0.269 4.062 4.340 -0.015 0.000 0.210 246 L C 2.667 179.325 176.870 -0.353 0.000 1.076 246 L CA 1.540 56.146 54.840 -0.391 0.000 0.749 246 L CB -0.644 41.136 42.059 -0.465 0.000 0.893 246 L HN 0.241 nan 8.230 nan 0.000 0.432 247 K N 0.115 120.330 120.400 -0.308 0.000 2.002 247 K HA -0.248 4.063 4.320 -0.015 0.000 0.209 247 K C 2.171 178.650 176.600 -0.200 0.000 1.048 247 K CA 1.578 57.719 56.287 -0.244 0.000 0.930 247 K CB -0.151 32.233 32.500 -0.194 0.000 0.714 247 K HN 0.183 nan 8.250 nan 0.000 0.438 248 E N 0.768 120.850 120.200 -0.197 0.000 2.160 248 E HA -0.193 4.148 4.350 -0.015 0.000 0.195 248 E C 1.715 178.221 176.600 -0.156 0.000 0.991 248 E CA 1.290 57.593 56.400 -0.162 0.000 0.810 248 E CB -0.033 29.567 29.700 -0.166 0.000 0.742 248 E HN 0.433 nan 8.360 nan 0.000 0.466 249 M N -1.192 118.289 119.600 -0.198 0.000 2.595 249 M HA 0.054 4.525 4.480 -0.015 0.000 0.248 249 M C 1.334 177.526 176.300 -0.180 0.000 1.119 249 M CA 0.872 56.060 55.300 -0.187 0.000 1.079 249 M CB 0.459 32.917 32.600 -0.237 0.000 1.472 249 M HN 0.297 nan 8.290 nan 0.000 0.501 250 G N -0.202 108.488 108.800 -0.183 0.000 2.157 250 G HA2 -0.228 3.723 3.960 -0.015 0.000 0.248 250 G HA3 -0.228 3.723 3.960 -0.015 0.000 0.248 250 G C 0.650 175.434 174.900 -0.193 0.000 0.979 250 G CA 0.290 45.300 45.100 -0.149 0.000 0.650 250 G HN 0.301 nan 8.290 nan 0.000 0.529 251 V N 0.717 120.439 119.914 -0.320 0.000 2.490 251 V HA -0.063 4.048 4.120 -0.015 0.000 0.250 251 V C 2.644 178.532 176.094 -0.343 0.000 1.061 251 V CA 2.148 64.169 62.300 -0.466 0.000 1.064 251 V CB -0.275 31.105 31.823 -0.739 0.000 0.670 251 V HN 0.517 nan 8.190 nan 0.000 0.461 252 L N 0.831 121.842 121.223 -0.354 0.000 2.599 252 L HA 0.106 4.437 4.340 -0.015 0.000 0.230 252 L C 1.001 177.837 176.870 -0.057 0.000 1.141 252 L CA 0.112 54.724 54.840 -0.380 0.000 0.877 252 L CB -0.766 40.940 42.059 -0.588 0.000 1.009 252 L HN 0.587 nan 8.230 nan 0.000 0.447 253 N N 0.000 118.677 118.700 -0.039 0.000 1.763 253 N HA 0.000 4.731 4.740 -0.015 0.000 0.220 253 N CA 0.000 53.068 53.050 0.030 0.000 0.885 253 N CB 0.000 38.493 38.487 0.011 0.000 1.341 253 N HN 0.000 nan 8.380 nan 0.000 0.667