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 1wbv_1_A DATA FIRST_RESID 4 DATA SEQUENCE ERPTFYRQEL NKTIWEVPER YQNLSPVGSG AYGSVCAAFD TKTGLRVAVK DATA SEQUENCE KLSRPFQSII HAKRTYRELR LLKHMKHENV IGLLDVFTPA RSLEEFNDVY DATA SEQUENCE LVTHLMGADL NNIVKCQKLT DDHVQFLIYQ ILRGLKYIHS ADIIHRDLKP DATA SEQUENCE SNLAVNEDCE LKILDFGLAR HTDDEMTGYV ATRWYRAPEI MLNWMHYNQT DATA SEQUENCE VDIWSVGCIM AELLTGRTLF PGTDHIDQLK LILRLVGTPG AELLKKISSE DATA SEQUENCE SARNYIQSLT QMPKMNFANV FIGANPLAVD LLEKMLVLDS DKRITAAQAL DATA SEQUENCE AHAYFAQYHD PDDEPVADPY DQSFESRDLL IDEWKSLTYD EVISFVPPPL DATA SEQUENCE DQ 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.634 176.600 0.057 0.000 1.382 4 E CA 0.000 56.422 56.400 0.036 0.000 0.976 4 E CB 0.000 29.720 29.700 0.033 0.000 0.812 5 R N 2.913 123.461 120.500 0.080 0.000 2.347 5 R HA 0.242 4.586 4.340 0.008 0.000 0.304 5 R C -2.036 174.344 176.300 0.133 0.000 1.072 5 R CA -1.288 54.893 56.100 0.136 0.000 0.980 5 R CB 0.552 30.944 30.300 0.152 0.000 0.986 5 R HN 0.059 nan 8.270 nan 0.000 0.448 6 P HA 0.080 nan 4.420 nan 0.000 0.273 6 P C -0.783 176.579 177.300 0.104 0.000 1.250 6 P CA -0.321 62.779 63.100 -0.001 0.000 0.793 6 P CB 0.566 32.137 31.700 -0.215 0.000 1.011 7 T N 1.066 115.636 114.554 0.027 0.000 2.869 7 T HA 0.377 4.732 4.350 0.008 0.000 0.295 7 T C -0.133 174.609 174.700 0.070 0.000 0.987 7 T CA 0.264 62.442 62.100 0.129 0.000 1.109 7 T CB -0.215 68.697 68.868 0.073 0.000 0.932 7 T HN 0.113 nan 8.240 nan 0.000 0.518 8 F N 2.537 122.514 119.950 0.046 0.000 2.458 8 F HA 0.571 5.102 4.527 0.006 0.000 0.330 8 F C -0.018 175.881 175.800 0.165 0.000 1.082 8 F CA -1.265 56.768 58.000 0.054 0.000 0.995 8 F CB 1.105 40.104 39.000 -0.003 0.000 1.170 8 F HN 0.556 nan 8.300 nan 0.000 0.478 9 Y N -0.562 119.830 120.300 0.153 0.000 2.536 9 Y HA 0.806 5.359 4.550 0.005 0.000 0.347 9 Y C -0.765 175.232 175.900 0.162 0.000 1.000 9 Y CA -1.873 56.304 58.100 0.128 0.000 1.051 9 Y CB 1.062 39.564 38.460 0.071 0.000 1.259 9 Y HN 0.504 nan 8.280 nan 0.000 0.468 10 R N 1.812 122.425 120.500 0.187 0.000 2.536 10 R HA 0.552 4.897 4.340 0.008 0.000 0.279 10 R C -1.183 175.206 176.300 0.148 0.000 1.001 10 R CA -0.965 55.208 56.100 0.122 0.000 1.027 10 R CB 1.599 31.982 30.300 0.138 0.000 1.096 10 R HN 0.886 nan 8.270 nan 0.000 0.502 11 Q N 1.043 120.929 119.800 0.144 0.000 2.378 11 Q HA 0.091 4.436 4.340 0.008 0.000 0.262 11 Q C -1.858 174.265 176.000 0.204 0.000 0.978 11 Q CA -0.442 55.459 55.803 0.163 0.000 0.918 11 Q CB 2.242 31.057 28.738 0.129 0.000 1.415 11 Q HN 0.621 nan 8.270 nan 0.000 0.409 12 E N 4.366 124.667 120.200 0.168 0.000 2.174 12 E HA 0.485 4.840 4.350 0.008 0.000 0.282 12 E C -1.413 175.285 176.600 0.164 0.000 0.992 12 E CA -0.354 56.155 56.400 0.181 0.000 0.803 12 E CB 0.795 30.570 29.700 0.125 0.000 1.090 12 E HN 0.506 nan 8.360 nan 0.000 0.396 13 L N 4.848 126.209 121.223 0.229 0.000 2.406 13 L HA 0.350 4.695 4.340 0.008 0.000 0.270 13 L C -0.729 176.249 176.870 0.179 0.000 0.982 13 L CA -1.025 53.901 54.840 0.143 0.000 0.843 13 L CB 1.479 43.539 42.059 0.002 0.000 1.225 13 L HN 0.661 nan 8.230 nan 0.000 0.412 14 N N 3.419 122.184 118.700 0.109 0.000 2.696 14 N HA -0.220 4.525 4.740 0.008 0.000 0.256 14 N C 0.570 176.141 175.510 0.102 0.000 1.031 14 N CA 0.988 54.095 53.050 0.095 0.000 0.730 14 N CB -0.781 37.762 38.487 0.094 0.000 0.894 14 N HN 0.738 nan 8.380 nan 0.000 0.544 15 K N -2.887 117.568 120.400 0.091 0.000 3.407 15 K HA -0.228 4.097 4.320 0.008 0.000 0.312 15 K C -1.011 175.637 176.600 0.080 0.000 1.302 15 K CA 1.683 58.014 56.287 0.072 0.000 0.931 15 K CB -1.662 30.867 32.500 0.047 0.000 1.257 15 K HN 0.550 nan 8.250 nan 0.000 0.454 16 T N 1.508 116.143 114.554 0.135 0.000 2.824 16 T HA 0.492 4.847 4.350 0.008 0.000 0.282 16 T C 0.040 174.853 174.700 0.190 0.000 0.993 16 T CA -0.808 61.362 62.100 0.116 0.000 0.967 16 T CB 1.640 70.591 68.868 0.138 0.000 0.960 16 T HN 0.029 nan 8.240 nan 0.000 0.441 17 I N 2.641 123.259 120.570 0.079 0.000 2.416 17 I HA 0.247 4.422 4.170 0.008 0.000 0.288 17 I C -0.652 175.519 176.117 0.090 0.000 1.051 17 I CA -0.932 60.447 61.300 0.131 0.000 1.375 17 I CB 0.318 38.365 38.000 0.078 0.000 1.407 17 I HN 0.688 nan 8.210 nan 0.000 0.516 18 W N 5.238 126.612 121.300 0.123 0.000 2.471 18 W HA 0.425 5.090 4.660 0.008 0.000 0.318 18 W C 0.239 176.802 176.519 0.073 0.000 1.034 18 W CA -0.481 56.976 57.345 0.186 0.000 1.224 18 W CB 1.021 30.554 29.460 0.122 0.000 1.335 18 W HN 0.383 nan 8.180 nan 0.000 0.452 19 E N 3.230 123.593 120.200 0.272 0.000 2.102 19 E HA 0.397 4.751 4.350 0.008 0.000 0.263 19 E C -0.760 175.893 176.600 0.089 0.000 0.894 19 E CA -0.543 55.949 56.400 0.154 0.000 0.746 19 E CB 1.429 31.245 29.700 0.194 0.000 1.129 19 E HN 0.365 nan 8.360 nan 0.000 0.416 20 V N 0.903 120.759 119.914 -0.098 0.000 2.962 20 V HA 0.645 4.769 4.120 0.008 0.000 0.313 20 V C -2.813 172.908 176.094 -0.622 0.000 1.099 20 V CA -3.083 58.995 62.300 -0.371 0.000 0.971 20 V CB 1.829 33.528 31.823 -0.205 0.000 1.028 20 V HN 0.347 nan 8.190 nan 0.000 0.430 21 P HA 0.129 nan 4.420 nan 0.000 0.265 21 P C 0.684 177.830 177.300 -0.257 0.000 1.187 21 P CA 0.345 62.904 63.100 -0.901 0.000 0.766 21 P CB 0.370 31.542 31.700 -0.881 0.000 0.820 22 E N 3.066 123.192 120.200 -0.122 0.000 2.187 22 E HA -0.305 4.050 4.350 0.008 0.000 0.199 22 E C 1.866 178.405 176.600 -0.102 0.000 1.004 22 E CA 1.155 57.551 56.400 -0.007 0.000 0.813 22 E CB -0.227 29.417 29.700 -0.095 0.000 0.736 22 E HN 0.535 nan 8.360 nan 0.000 0.468 23 R N 0.662 120.989 120.500 -0.288 0.000 2.139 23 R HA -0.159 4.185 4.340 0.008 0.000 0.243 23 R C 0.200 176.256 176.300 -0.406 0.000 1.145 23 R CA 1.060 56.913 56.100 -0.411 0.000 0.976 23 R CB -0.618 29.304 30.300 -0.630 0.000 0.866 23 R HN 0.108 nan 8.270 nan 0.000 0.449 24 Y N 2.064 122.351 120.300 -0.023 0.000 2.383 24 Y HA 0.314 4.867 4.550 0.006 0.000 0.344 24 Y C 0.349 176.341 175.900 0.152 0.000 0.986 24 Y CA -0.573 57.547 58.100 0.034 0.000 1.175 24 Y CB 0.905 39.363 38.460 -0.003 0.000 1.152 24 Y HN 0.023 nan 8.280 nan 0.000 0.511 25 Q N 1.268 121.236 119.800 0.282 0.000 2.458 25 Q HA 0.335 4.680 4.340 0.008 0.000 0.282 25 Q C -0.298 175.822 176.000 0.201 0.000 1.106 25 Q CA -1.170 54.772 55.803 0.231 0.000 0.814 25 Q CB 1.836 30.670 28.738 0.159 0.000 1.425 25 Q HN 0.795 nan 8.270 nan 0.000 0.437 26 N N -0.089 118.693 118.700 0.137 0.000 2.756 26 N HA -0.218 4.527 4.740 0.008 0.000 0.248 26 N C -0.945 174.596 175.510 0.052 0.000 1.062 26 N CA -0.116 52.982 53.050 0.080 0.000 0.696 26 N CB -1.192 37.336 38.487 0.067 0.000 0.946 26 N HN 0.263 nan 8.380 nan 0.000 0.548 27 L N 0.575 121.816 121.223 0.030 0.000 2.455 27 L HA 0.315 4.659 4.340 0.008 0.000 0.272 27 L C 0.622 177.412 176.870 -0.133 0.000 1.174 27 L CA 0.965 55.748 54.840 -0.095 0.000 0.869 27 L CB 1.441 43.379 42.059 -0.202 0.000 1.130 27 L HN 0.234 nan 8.230 nan 0.000 0.474 28 S N 4.466 120.067 115.700 -0.165 0.000 2.750 28 S HA 0.520 4.994 4.470 0.008 0.000 0.276 28 S C -2.678 171.838 174.600 -0.140 0.000 1.165 28 S CA -1.268 56.860 58.200 -0.121 0.000 1.047 28 S CB 1.170 64.336 63.200 -0.055 0.000 1.056 28 S HN 0.236 nan 8.310 nan 0.000 0.481 29 P HA 0.033 nan 4.420 nan 0.000 0.260 29 P C 0.105 177.382 177.300 -0.040 0.000 1.172 29 P CA 0.180 63.231 63.100 -0.082 0.000 0.760 29 P CB 0.751 32.432 31.700 -0.031 0.000 0.773 30 V N 2.415 122.317 119.914 -0.019 0.000 3.371 30 V HA 0.437 4.562 4.120 0.008 0.000 0.246 30 V C 0.828 176.917 176.094 -0.009 0.000 1.303 30 V CA 1.224 63.516 62.300 -0.013 0.000 1.156 30 V CB 0.548 32.367 31.823 -0.006 0.000 0.929 30 V HN 0.787 nan 8.190 nan 0.000 0.459 31 G N -0.275 108.537 108.800 0.020 0.000 2.523 31 G HA2 0.597 4.561 3.960 0.008 0.000 0.291 31 G HA3 0.597 4.561 3.960 0.008 0.000 0.291 31 G C -1.274 173.658 174.900 0.055 0.000 1.450 31 G CA 0.327 45.435 45.100 0.013 0.000 0.790 31 G HN 0.522 nan 8.290 nan 0.000 0.496 32 S N -1.600 114.121 115.700 0.035 0.000 2.567 32 S HA 0.939 5.413 4.470 0.008 0.000 0.270 32 S C -0.187 174.423 174.600 0.018 0.000 1.152 32 S CA 0.085 58.311 58.200 0.044 0.000 0.835 32 S CB 1.596 64.826 63.200 0.051 0.000 1.115 32 S HN 2.433 nan 8.310 nan 0.000 0.459 33 G N -0.207 108.600 108.800 0.012 0.000 2.561 33 G HA2 0.722 4.687 3.960 0.008 0.000 0.310 33 G HA3 0.722 4.687 3.960 0.008 0.000 0.310 33 G C 0.540 175.413 174.900 -0.044 0.000 1.292 33 G CA -0.039 45.054 45.100 -0.013 0.000 0.811 33 G HN 1.409 nan 8.290 nan 0.000 0.482 34 A N -1.285 121.469 122.820 -0.109 0.000 1.969 34 A HA 0.121 4.446 4.320 0.008 0.000 0.218 34 A C 1.833 179.295 177.584 -0.204 0.000 1.169 34 A CA 1.841 53.758 52.037 -0.199 0.000 0.635 34 A CB -0.520 18.277 19.000 -0.338 0.000 0.810 34 A HN 0.577 nan 8.150 nan 0.000 0.445 35 Y N -1.000 119.269 120.300 -0.052 0.000 2.510 35 Y HA 0.397 4.952 4.550 0.007 0.000 0.273 35 Y C 1.378 177.211 175.900 -0.111 0.000 1.119 35 Y CA 0.100 58.142 58.100 -0.096 0.000 1.286 35 Y CB 0.192 38.580 38.460 -0.120 0.000 1.061 35 Y HN 0.396 nan 8.280 nan 0.000 0.542 36 G N -1.494 107.334 108.800 0.048 0.000 2.356 36 G HA2 0.425 4.389 3.960 0.008 0.000 0.294 36 G HA3 0.425 4.389 3.960 0.008 0.000 0.294 36 G C -1.470 173.432 174.900 0.004 0.000 1.423 36 G CA -0.881 44.203 45.100 -0.026 0.000 0.806 36 G HN -0.162 nan 8.290 nan 0.000 0.527 37 S N -1.192 114.505 115.700 -0.004 0.000 2.503 37 S HA 0.784 5.258 4.470 0.008 0.000 0.301 37 S C -0.418 174.365 174.600 0.306 0.000 1.087 37 S CA -0.640 57.643 58.200 0.140 0.000 1.042 37 S CB 1.905 65.210 63.200 0.175 0.000 1.043 37 S HN 0.828 nan 8.310 nan 0.000 0.489 38 V N 1.678 121.778 119.914 0.310 0.000 2.540 38 V HA 0.488 4.612 4.120 0.008 0.000 0.302 38 V C -0.469 175.706 176.094 0.135 0.000 1.035 38 V CA -0.657 61.811 62.300 0.280 0.000 0.873 38 V CB 1.418 33.336 31.823 0.158 0.000 0.992 38 V HN 1.019 nan 8.190 nan 0.000 0.428 39 C N 3.405 122.696 119.300 -0.014 0.000 2.493 39 C HA 0.870 5.335 4.460 0.008 0.000 0.326 39 C C 0.785 175.709 174.990 -0.110 0.000 1.200 39 C CA -0.694 58.173 59.018 -0.251 0.000 1.739 39 C CB 1.339 28.622 27.740 -0.760 0.000 2.300 39 C HN 1.029 nan 8.230 nan 0.000 0.500 40 A N 2.019 124.790 122.820 -0.081 0.000 2.322 40 A HA 0.878 5.203 4.320 0.008 0.000 0.269 40 A C -0.028 177.546 177.584 -0.017 0.000 1.094 40 A CA 0.189 52.215 52.037 -0.018 0.000 0.807 40 A CB 0.442 19.446 19.000 0.007 0.000 1.047 40 A HN 1.627 nan 8.150 nan 0.000 0.487 41 A N 0.310 123.159 122.820 0.049 0.000 2.599 41 A HA 0.652 4.976 4.320 0.008 0.000 0.290 41 A C -1.508 176.203 177.584 0.211 0.000 1.101 41 A CA -0.464 51.642 52.037 0.115 0.000 0.674 41 A CB 0.625 19.687 19.000 0.103 0.000 1.277 41 A HN 1.470 nan 8.150 nan 0.000 0.419 42 F N 1.375 121.384 119.950 0.099 0.000 2.411 42 F HA 0.536 5.068 4.527 0.008 0.000 0.352 42 F C -0.280 175.593 175.800 0.121 0.000 1.123 42 F CA -0.595 57.458 58.000 0.089 0.000 1.044 42 F CB 1.286 40.314 39.000 0.046 0.000 1.135 42 F HN 0.544 nan 8.300 nan 0.000 0.461 43 D N 3.978 124.108 120.400 -0.449 0.000 2.365 43 D HA 0.088 4.733 4.640 0.008 0.000 0.237 43 D C 1.215 177.117 176.300 -0.663 0.000 1.190 43 D CA 0.067 53.840 54.000 -0.379 0.000 0.867 43 D CB 1.184 41.882 40.800 -0.171 0.000 1.050 43 D HN 0.678 nan 8.370 nan 0.000 0.491 44 T N 1.288 115.633 114.554 -0.348 0.000 3.035 44 T HA -0.084 4.271 4.350 0.008 0.000 0.268 44 T C 1.503 176.111 174.700 -0.152 0.000 1.109 44 T CA 0.565 62.591 62.100 -0.124 0.000 1.119 44 T CB 0.090 68.982 68.868 0.039 0.000 0.900 44 T HN 0.158 nan 8.240 nan 0.000 0.503 45 K N 1.408 121.672 120.400 -0.226 0.000 2.116 45 K HA 0.017 4.341 4.320 0.008 0.000 0.203 45 K C 2.563 179.082 176.600 -0.135 0.000 1.052 45 K CA 1.762 57.950 56.287 -0.166 0.000 0.952 45 K CB -0.460 31.926 32.500 -0.190 0.000 0.729 45 K HN 0.728 nan 8.250 nan 0.000 0.446 46 T N -4.248 110.198 114.554 -0.181 0.000 2.990 46 T HA 0.223 4.578 4.350 0.008 0.000 0.249 46 T C 1.352 175.969 174.700 -0.139 0.000 1.039 46 T CA 0.688 62.711 62.100 -0.129 0.000 1.036 46 T CB 0.596 69.399 68.868 -0.108 0.000 0.994 46 T HN 0.250 nan 8.240 nan 0.000 0.489 47 G N 1.549 110.181 108.800 -0.281 0.000 2.159 47 G HA2 -0.191 3.773 3.960 0.008 0.000 0.256 47 G HA3 -0.191 3.773 3.960 0.008 0.000 0.256 47 G C -0.117 174.632 174.900 -0.252 0.000 0.977 47 G CA 0.187 45.148 45.100 -0.232 0.000 0.652 47 G HN 0.637 nan 8.290 nan 0.000 0.531 48 L N 0.214 121.245 121.223 -0.320 0.000 2.334 48 L HA 0.559 4.904 4.340 0.008 0.000 0.277 48 L C 1.157 177.928 176.870 -0.165 0.000 1.075 48 L CA -1.019 53.742 54.840 -0.132 0.000 0.804 48 L CB 1.012 43.034 42.059 -0.062 0.000 1.174 48 L HN 0.064 nan 8.230 nan 0.000 0.438 49 R N 1.867 122.398 120.500 0.052 0.000 2.347 49 R HA 0.390 4.735 4.340 0.008 0.000 0.304 49 R C -0.591 175.755 176.300 0.076 0.000 1.072 49 R CA -0.227 55.945 56.100 0.120 0.000 0.980 49 R CB 0.905 31.307 30.300 0.169 0.000 0.986 49 R HN 0.511 nan 8.270 nan 0.000 0.448 50 V N -0.698 119.255 119.914 0.066 0.000 3.040 50 V HA 0.900 5.025 4.120 0.008 0.000 0.312 50 V C -0.597 175.519 176.094 0.037 0.000 1.115 50 V CA -1.256 61.065 62.300 0.036 0.000 0.998 50 V CB 2.084 33.916 31.823 0.014 0.000 1.042 50 V HN 0.767 nan 8.190 nan 0.000 0.433 51 A N 2.081 124.919 122.820 0.030 0.000 2.304 51 A HA 0.843 5.168 4.320 0.008 0.000 0.323 51 A C -0.607 176.989 177.584 0.019 0.000 1.195 51 A CA -0.647 51.414 52.037 0.042 0.000 0.826 51 A CB 1.338 20.390 19.000 0.087 0.000 1.184 51 A HN 1.381 nan 8.150 nan 0.000 0.496 52 V N 3.006 122.948 119.914 0.047 0.000 2.357 52 V HA 0.399 4.524 4.120 0.008 0.000 0.284 52 V C 0.094 176.366 176.094 0.297 0.000 1.018 52 V CA -0.577 61.799 62.300 0.126 0.000 0.841 52 V CB 1.257 33.179 31.823 0.165 0.000 0.991 52 V HN 0.897 nan 8.190 nan 0.000 0.437 53 K N 4.572 125.078 120.400 0.177 0.000 2.265 53 K HA 0.445 4.770 4.320 0.008 0.000 0.267 53 K C -0.374 176.177 176.600 -0.083 0.000 0.994 53 K CA -0.660 55.699 56.287 0.120 0.000 0.860 53 K CB 1.101 33.620 32.500 0.031 0.000 1.099 53 K HN 0.623 nan 8.250 nan 0.000 0.448 54 K N 6.282 126.510 120.400 -0.287 0.000 2.262 54 K HA 0.214 4.539 4.320 0.008 0.000 0.282 54 K C -0.520 175.764 176.600 -0.526 0.000 1.066 54 K CA -0.522 55.273 56.287 -0.821 0.000 0.901 54 K CB 0.574 32.215 32.500 -1.431 0.000 1.089 54 K HN 0.632 nan 8.250 nan 0.000 0.476 55 L N 3.533 124.464 121.223 -0.487 0.000 2.416 55 L HA 0.055 4.400 4.340 0.008 0.000 0.272 55 L C 0.510 177.189 176.870 -0.319 0.000 1.161 55 L CA -0.187 54.456 54.840 -0.330 0.000 0.845 55 L CB 1.045 42.907 42.059 -0.327 0.000 1.119 55 L HN 0.706 nan 8.230 nan 0.000 0.464 56 S N 4.059 119.646 115.700 -0.189 0.000 2.430 56 S HA 0.367 4.842 4.470 0.008 0.000 0.289 56 S C 0.260 174.797 174.600 -0.105 0.000 1.143 56 S CA -0.863 57.245 58.200 -0.154 0.000 1.067 56 S CB 0.843 63.988 63.200 -0.092 0.000 0.964 56 S HN 0.708 nan 8.310 nan 0.000 0.485 57 R N 1.127 121.533 120.500 -0.156 0.000 3.205 57 R HA -0.091 4.253 4.340 0.008 0.000 0.249 57 R C -2.077 174.133 176.300 -0.149 0.000 0.937 57 R CA 0.550 56.567 56.100 -0.137 0.000 0.641 57 R CB -2.011 28.220 30.300 -0.115 0.000 1.114 57 R HN 0.603 nan 8.270 nan 0.000 0.451 58 P HA -0.129 nan 4.420 nan 0.000 0.225 58 P C 0.252 177.108 177.300 -0.740 0.000 1.148 58 P CA 1.281 63.988 63.100 -0.655 0.000 0.779 58 P CB 0.125 31.149 31.700 -1.127 0.000 0.780 59 F N -0.348 119.586 119.950 -0.027 0.000 2.790 59 F HA 0.274 4.805 4.527 0.007 0.000 0.371 59 F C 1.839 177.620 175.800 -0.032 0.000 1.293 59 F CA -0.695 57.298 58.000 -0.012 0.000 1.205 59 F CB -0.493 38.474 39.000 -0.055 0.000 1.047 59 F HN -0.110 nan 8.300 nan 0.000 0.510 60 Q N -0.012 119.799 119.800 0.019 0.000 2.398 60 Q HA 0.165 4.510 4.340 0.008 0.000 0.204 60 Q C 0.481 176.440 176.000 -0.068 0.000 0.932 60 Q CA 0.774 56.530 55.803 -0.079 0.000 0.916 60 Q CB 0.428 29.029 28.738 -0.229 0.000 1.024 60 Q HN 0.311 nan 8.270 nan 0.000 0.504 61 S N -1.591 114.103 115.700 -0.009 0.000 2.671 61 S HA 0.415 4.890 4.470 0.008 0.000 0.277 61 S C 0.582 175.267 174.600 0.142 0.000 1.165 61 S CA -0.906 57.325 58.200 0.051 0.000 0.822 61 S CB 0.431 63.645 63.200 0.023 0.000 1.150 61 S HN 0.146 nan 8.310 nan 0.000 0.479 62 I N 0.495 121.151 120.570 0.143 0.000 2.179 62 I HA -0.124 4.051 4.170 0.008 0.000 0.242 62 I C 1.978 178.146 176.117 0.084 0.000 1.088 62 I CA 1.264 62.675 61.300 0.185 0.000 1.357 62 I CB -0.479 37.643 38.000 0.202 0.000 1.051 62 I HN 0.551 nan 8.210 nan 0.000 0.409 63 I N 0.195 120.818 120.570 0.089 0.000 2.163 63 I HA -0.350 3.825 4.170 0.008 0.000 0.243 63 I C 2.596 178.732 176.117 0.032 0.000 1.085 63 I CA 1.794 63.121 61.300 0.046 0.000 1.347 63 I CB -0.819 37.239 38.000 0.097 0.000 1.044 63 I HN 0.228 nan 8.210 nan 0.000 0.408 64 H N -0.237 118.825 119.070 -0.013 0.000 2.321 64 H HA -0.127 4.433 4.556 0.007 0.000 0.300 64 H C 2.253 177.536 175.328 -0.075 0.000 1.087 64 H CA 1.449 57.484 56.048 -0.022 0.000 1.319 64 H CB -0.030 29.728 29.762 -0.007 0.000 1.379 64 H HN 0.384 nan 8.280 nan 0.000 0.501 65 A N 1.204 124.104 122.820 0.133 0.000 1.902 65 A HA -0.201 4.123 4.320 0.008 0.000 0.217 65 A C 2.326 179.884 177.584 -0.043 0.000 1.181 65 A CA 1.780 53.945 52.037 0.214 0.000 0.623 65 A CB -0.409 18.850 19.000 0.431 0.000 0.818 65 A HN 0.319 nan 8.150 nan 0.000 0.443 66 K N -0.809 119.320 120.400 -0.452 0.000 2.097 66 K HA -0.157 4.167 4.320 0.008 0.000 0.205 66 K C 2.277 178.667 176.600 -0.350 0.000 1.050 66 K CA 1.386 57.147 56.287 -0.877 0.000 0.938 66 K CB -0.129 31.730 32.500 -1.068 0.000 0.718 66 K HN 0.314 nan 8.250 nan 0.000 0.442 67 R N 0.185 120.533 120.500 -0.252 0.000 2.083 67 R HA -0.090 4.254 4.340 0.008 0.000 0.237 67 R C 2.000 178.164 176.300 -0.227 0.000 1.137 67 R CA 2.320 58.274 56.100 -0.243 0.000 0.951 67 R CB -0.639 29.463 30.300 -0.330 0.000 0.851 67 R HN 0.191 nan 8.270 nan 0.000 0.434 68 T N -0.285 114.157 114.554 -0.187 0.000 2.708 68 T HA -0.192 4.163 4.350 0.008 0.000 0.266 68 T C 1.317 176.000 174.700 -0.029 0.000 1.037 68 T CA 1.610 63.617 62.100 -0.155 0.000 1.146 68 T CB -0.545 68.194 68.868 -0.216 0.000 0.865 68 T HN 0.321 nan 8.240 nan 0.000 0.435 69 Y N 2.244 122.503 120.300 -0.069 0.000 2.128 69 Y HA -0.148 4.406 4.550 0.007 0.000 0.284 69 Y C 2.681 178.477 175.900 -0.174 0.000 1.154 69 Y CA 1.580 59.643 58.100 -0.062 0.000 1.149 69 Y CB -0.337 38.106 38.460 -0.029 0.000 0.976 69 Y HN -0.010 nan 8.280 nan 0.000 0.505 70 R N 0.457 120.840 120.500 -0.194 0.000 2.094 70 R HA -0.269 4.075 4.340 0.008 0.000 0.239 70 R C 2.385 178.600 176.300 -0.142 0.000 1.137 70 R CA 2.199 58.233 56.100 -0.110 0.000 0.943 70 R CB -0.544 29.805 30.300 0.082 0.000 0.850 70 R HN 0.586 nan 8.270 nan 0.000 0.433 71 E N 0.008 120.108 120.200 -0.167 0.000 2.085 71 E HA -0.227 4.128 4.350 0.008 0.000 0.194 71 E C 2.006 178.513 176.600 -0.155 0.000 0.994 71 E CA 1.304 57.601 56.400 -0.171 0.000 0.801 71 E CB -0.123 29.451 29.700 -0.209 0.000 0.743 71 E HN 0.291 nan 8.360 nan 0.000 0.453 72 L N 1.231 122.353 121.223 -0.167 0.000 2.046 72 L HA -0.138 4.206 4.340 0.008 0.000 0.208 72 L C 2.270 179.055 176.870 -0.142 0.000 1.077 72 L CA 1.641 56.400 54.840 -0.135 0.000 0.747 72 L CB -0.483 41.526 42.059 -0.084 0.000 0.896 72 L HN 0.052 nan 8.230 nan 0.000 0.432 73 R N -0.747 119.586 120.500 -0.279 0.000 2.083 73 R HA -0.117 4.228 4.340 0.008 0.000 0.237 73 R C 2.138 178.441 176.300 0.006 0.000 1.137 73 R CA 1.177 57.169 56.100 -0.181 0.000 0.951 73 R CB -1.165 28.901 30.300 -0.391 0.000 0.851 73 R HN 0.303 nan 8.270 nan 0.000 0.434 74 L N 0.561 121.755 121.223 -0.049 0.000 1.994 74 L HA -0.146 4.198 4.340 0.008 0.000 0.208 74 L C 2.360 179.196 176.870 -0.058 0.000 1.071 74 L CA 1.411 56.172 54.840 -0.131 0.000 0.745 74 L CB -1.226 40.754 42.059 -0.132 0.000 0.892 74 L HN 0.085 nan 8.230 nan 0.000 0.431 75 L N -0.367 120.826 121.223 -0.050 0.000 2.042 75 L HA -0.220 4.125 4.340 0.008 0.000 0.210 75 L C 2.473 179.376 176.870 0.055 0.000 1.076 75 L CA 1.635 56.464 54.840 -0.018 0.000 0.749 75 L CB -0.947 41.080 42.059 -0.054 0.000 0.893 75 L HN 0.280 nan 8.230 nan 0.000 0.432 76 K N -1.790 118.662 120.400 0.086 0.000 2.147 76 K HA -0.220 4.105 4.320 0.008 0.000 0.205 76 K C 2.097 178.786 176.600 0.148 0.000 1.049 76 K CA 1.293 57.682 56.287 0.169 0.000 0.936 76 K CB -0.210 32.402 32.500 0.186 0.000 0.722 76 K HN 0.351 nan 8.250 nan 0.000 0.446 77 H N 0.146 119.238 119.070 0.038 0.000 2.403 77 H HA 0.093 4.653 4.556 0.008 0.000 0.298 77 H C 0.256 175.632 175.328 0.079 0.000 1.059 77 H CA 0.710 56.779 56.048 0.035 0.000 1.363 77 H CB 0.281 29.992 29.762 -0.085 0.000 1.410 77 H HN -0.066 nan 8.280 nan 0.000 0.528 78 M N 1.802 121.475 119.600 0.121 0.000 2.220 78 M HA 0.144 4.628 4.480 0.008 0.000 0.343 78 M C -0.679 175.656 176.300 0.059 0.000 1.470 78 M CA 0.743 56.145 55.300 0.170 0.000 1.161 78 M CB 0.631 33.296 32.600 0.109 0.000 1.737 78 M HN 0.151 nan 8.290 nan 0.000 0.464 79 K N 3.163 123.579 120.400 0.027 0.000 2.687 79 K HA 0.400 4.724 4.320 0.008 0.000 0.197 79 K C -1.297 175.150 176.600 -0.254 0.000 1.049 79 K CA -0.338 55.907 56.287 -0.070 0.000 1.030 79 K CB 1.105 33.595 32.500 -0.017 0.000 1.261 79 K HN 0.664 nan 8.250 nan 0.000 0.565 80 H N -0.422 118.368 119.070 -0.467 0.000 3.038 80 H HA 0.132 4.693 4.556 0.008 0.000 0.362 80 H C 0.265 175.396 175.328 -0.328 0.000 1.167 80 H CA -0.461 55.242 56.048 -0.575 0.000 1.197 80 H CB 1.536 30.567 29.762 -1.217 0.000 1.840 80 H HN 0.336 nan 8.280 nan 0.000 0.540 81 E N 1.953 121.799 120.200 -0.591 0.000 2.171 81 E HA -0.186 4.168 4.350 0.008 0.000 0.197 81 E C 0.209 176.704 176.600 -0.174 0.000 0.997 81 E CA 1.506 57.707 56.400 -0.331 0.000 0.810 81 E CB 0.032 29.532 29.700 -0.333 0.000 0.738 81 E HN 0.575 nan 8.360 nan 0.000 0.467 82 N N -0.224 118.477 118.700 0.003 0.000 2.251 82 N HA 0.087 4.832 4.740 0.008 0.000 0.217 82 N C -1.201 174.297 175.510 -0.020 0.000 1.124 82 N CA -0.235 52.825 53.050 0.015 0.000 0.843 82 N CB 1.169 39.663 38.487 0.011 0.000 1.024 82 N HN -0.156 nan 8.380 nan 0.000 0.501 83 V N 0.894 120.791 119.914 -0.029 0.000 2.841 83 V HA 0.278 4.402 4.120 0.008 0.000 0.310 83 V C 0.070 176.128 176.094 -0.060 0.000 1.090 83 V CA -1.237 61.023 62.300 -0.068 0.000 0.930 83 V CB 2.647 34.416 31.823 -0.091 0.000 1.014 83 V HN 0.138 nan 8.190 nan 0.000 0.425 84 I N 2.752 123.289 120.570 -0.056 0.000 2.906 84 I HA 0.278 4.453 4.170 0.008 0.000 0.302 84 I C 0.756 176.876 176.117 0.004 0.000 1.220 84 I CA 0.894 62.175 61.300 -0.032 0.000 1.441 84 I CB 0.370 38.326 38.000 -0.072 0.000 1.336 84 I HN 0.815 nan 8.210 nan 0.000 0.565 85 G N 7.689 116.530 108.800 0.068 0.000 2.420 85 G HA2 0.458 4.423 3.960 0.008 0.000 0.331 85 G HA3 0.458 4.423 3.960 0.008 0.000 0.331 85 G C -1.015 173.937 174.900 0.086 0.000 1.168 85 G CA -0.794 44.361 45.100 0.092 0.000 0.936 85 G HN 0.637 nan 8.290 nan 0.000 0.479 86 L N 3.053 124.333 121.223 0.095 0.000 2.261 86 L HA 0.277 4.622 4.340 0.008 0.000 0.289 86 L C 1.012 177.977 176.870 0.159 0.000 1.059 86 L CA -0.534 54.348 54.840 0.069 0.000 0.816 86 L CB 1.082 43.186 42.059 0.075 0.000 1.191 86 L HN 0.569 nan 8.230 nan 0.000 0.431 87 L N 3.070 124.320 121.223 0.045 0.000 2.131 87 L HA 0.084 4.428 4.340 0.008 0.000 0.206 87 L C 0.162 177.150 176.870 0.196 0.000 1.087 87 L CA 0.847 55.741 54.840 0.090 0.000 0.767 87 L CB -0.021 41.996 42.059 -0.070 0.000 0.917 87 L HN 0.628 nan 8.230 nan 0.000 0.441 88 D N -2.026 118.327 120.400 -0.077 0.000 2.663 88 D HA 0.392 5.037 4.640 0.008 0.000 0.233 88 D C -1.668 174.343 176.300 -0.482 0.000 1.240 88 D CA -0.188 53.681 54.000 -0.217 0.000 0.774 88 D CB 2.581 43.511 40.800 0.216 0.000 1.443 88 D HN -0.278 nan 8.370 nan 0.000 0.441 89 V N 3.172 122.742 119.914 -0.573 0.000 2.808 89 V HA 0.929 5.054 4.120 0.008 0.000 0.308 89 V C -1.663 174.427 176.094 -0.007 0.000 1.099 89 V CA -0.464 61.629 62.300 -0.346 0.000 0.920 89 V CB 1.347 32.929 31.823 -0.402 0.000 1.014 89 V HN 0.543 nan 8.190 nan 0.000 0.425 90 F N 2.364 122.368 119.950 0.091 0.000 2.686 90 F HA 0.897 5.428 4.527 0.007 0.000 0.311 90 F C -0.846 175.160 175.800 0.342 0.000 1.128 90 F CA -0.533 57.591 58.000 0.207 0.000 0.946 90 F CB 1.700 40.840 39.000 0.233 0.000 1.336 90 F HN 0.599 nan 8.300 nan 0.000 0.457 91 T N 1.150 116.088 114.554 0.640 0.000 2.933 91 T HA 0.504 4.859 4.350 0.008 0.000 0.305 91 T C -2.431 172.480 174.700 0.351 0.000 1.092 91 T CA -1.774 60.672 62.100 0.576 0.000 1.008 91 T CB 1.933 71.176 68.868 0.624 0.000 1.102 91 T HN 0.545 nan 8.240 nan 0.000 0.469 92 P HA 0.189 nan 4.420 nan 0.000 0.234 92 P C 0.304 177.460 177.300 -0.239 0.000 1.167 92 P CA 0.076 62.874 63.100 -0.503 0.000 0.763 92 P CB -0.223 31.316 31.700 -0.270 0.000 0.835 93 A N 0.738 123.599 122.820 0.068 0.000 2.477 93 A HA 0.131 4.455 4.320 0.008 0.000 0.246 93 A C 1.286 178.933 177.584 0.105 0.000 1.078 93 A CA -0.132 51.983 52.037 0.131 0.000 0.770 93 A CB 0.052 19.245 19.000 0.323 0.000 1.011 93 A HN 0.032 nan 8.150 nan 0.000 0.494 94 R N 0.496 121.035 120.500 0.065 0.000 2.290 94 R HA 0.114 4.458 4.340 0.008 0.000 0.197 94 R C 0.176 176.537 176.300 0.102 0.000 0.913 94 R CA 0.928 57.068 56.100 0.067 0.000 1.040 94 R CB 0.125 30.442 30.300 0.028 0.000 0.992 94 R HN 0.865 nan 8.270 nan 0.000 0.500 95 S N -1.389 114.357 115.700 0.076 0.000 2.596 95 S HA 0.126 4.600 4.470 0.008 0.000 0.270 95 S C 0.276 174.690 174.600 -0.310 0.000 1.155 95 S CA -0.909 57.280 58.200 -0.017 0.000 0.827 95 S CB 1.265 64.447 63.200 -0.031 0.000 1.130 95 S HN -0.012 nan 8.310 nan 0.000 0.467 96 L N 1.352 122.200 121.223 -0.625 0.000 2.079 96 L HA 0.073 4.418 4.340 0.008 0.000 0.210 96 L C 2.155 178.834 176.870 -0.318 0.000 1.081 96 L CA 2.225 56.551 54.840 -0.857 0.000 0.752 96 L CB -1.252 40.439 42.059 -0.614 0.000 0.896 96 L HN 0.868 nan 8.230 nan 0.000 0.433 97 E N 0.374 120.461 120.200 -0.188 0.000 2.085 97 E HA -0.242 4.113 4.350 0.008 0.000 0.194 97 E C 1.946 178.513 176.600 -0.054 0.000 0.994 97 E CA 1.739 58.080 56.400 -0.098 0.000 0.801 97 E CB -0.264 29.396 29.700 -0.066 0.000 0.743 97 E HN 0.845 nan 8.360 nan 0.000 0.453 98 E N -0.417 119.766 120.200 -0.029 0.000 2.474 98 E HA -0.021 4.334 4.350 0.008 0.000 0.195 98 E C -0.146 176.507 176.600 0.088 0.000 1.039 98 E CA -0.431 55.980 56.400 0.018 0.000 0.881 98 E CB -0.162 29.551 29.700 0.021 0.000 0.970 98 E HN 0.087 nan 8.360 nan 0.000 0.486 99 F N 2.884 122.767 119.950 -0.112 0.000 2.518 99 F HA 0.116 4.647 4.527 0.007 0.000 0.375 99 F C 0.234 176.062 175.800 0.046 0.000 1.097 99 F CA -0.180 57.797 58.000 -0.038 0.000 1.108 99 F CB 0.242 39.122 39.000 -0.200 0.000 1.078 99 F HN -0.070 nan 8.300 nan 0.000 0.564 100 N N 3.119 121.740 118.700 -0.131 0.000 2.067 100 N HA 0.048 4.793 4.740 0.008 0.000 0.227 100 N C -1.128 174.285 175.510 -0.162 0.000 1.348 100 N CA 0.009 52.978 53.050 -0.134 0.000 0.879 100 N CB 0.600 39.063 38.487 -0.039 0.000 1.109 100 N HN 0.475 nan 8.380 nan 0.000 0.501 101 D N 0.463 120.779 120.400 -0.139 0.000 2.819 101 D HA 0.410 5.055 4.640 0.008 0.000 0.232 101 D C -0.716 175.583 176.300 -0.001 0.000 1.160 101 D CA -0.257 53.661 54.000 -0.136 0.000 0.858 101 D CB 3.397 44.167 40.800 -0.050 0.000 1.610 101 D HN -0.336 nan 8.370 nan 0.000 0.481 102 V N 2.300 122.105 119.914 -0.181 0.000 2.588 102 V HA 0.414 4.539 4.120 0.008 0.000 0.304 102 V C -1.242 174.643 176.094 -0.349 0.000 1.042 102 V CA -0.692 61.569 62.300 -0.064 0.000 0.877 102 V CB 1.500 33.292 31.823 -0.050 0.000 0.996 102 V HN 0.409 nan 8.190 nan 0.000 0.425 103 Y N 4.455 124.489 120.300 -0.444 0.000 2.409 103 Y HA 0.747 5.301 4.550 0.007 0.000 0.343 103 Y C -0.175 175.361 175.900 -0.606 0.000 0.973 103 Y CA -0.842 56.877 58.100 -0.635 0.000 1.064 103 Y CB 1.870 39.609 38.460 -1.200 0.000 1.207 103 Y HN 0.413 nan 8.280 nan 0.000 0.452 104 L N 3.691 124.768 121.223 -0.243 0.000 2.346 104 L HA 0.803 5.147 4.340 0.008 0.000 0.276 104 L C -1.059 175.725 176.870 -0.143 0.000 1.006 104 L CA -1.118 53.596 54.840 -0.211 0.000 0.817 104 L CB 1.868 43.828 42.059 -0.165 0.000 1.272 104 L HN 0.294 nan 8.230 nan 0.000 0.421 105 V N 1.242 121.068 119.914 -0.146 0.000 2.540 105 V HA 0.702 4.826 4.120 0.008 0.000 0.302 105 V C -0.114 175.928 176.094 -0.086 0.000 1.035 105 V CA -0.344 61.894 62.300 -0.105 0.000 0.873 105 V CB 1.851 33.611 31.823 -0.105 0.000 0.992 105 V HN 0.861 nan 8.190 nan 0.000 0.428 106 T N 1.735 116.251 114.554 -0.064 0.000 2.812 106 T HA 0.520 4.875 4.350 0.008 0.000 0.294 106 T C -0.780 173.885 174.700 -0.058 0.000 1.159 106 T CA -0.586 61.476 62.100 -0.063 0.000 1.008 106 T CB 1.109 69.979 68.868 0.003 0.000 1.289 106 T HN 0.789 nan 8.240 nan 0.000 0.514 107 H N 0.944 120.026 119.070 0.020 0.000 2.897 107 H HA 0.321 4.881 4.556 0.008 0.000 0.347 107 H C 0.071 175.422 175.328 0.038 0.000 1.068 107 H CA -0.213 55.851 56.048 0.027 0.000 1.426 107 H CB 0.203 29.976 29.762 0.018 0.000 1.410 107 H HN 0.243 nan 8.280 nan 0.000 0.597 108 L N 3.894 125.214 121.223 0.160 0.000 2.418 108 L HA 0.008 4.352 4.340 0.008 0.000 0.274 108 L C 1.265 178.210 176.870 0.126 0.000 1.135 108 L CA 0.338 55.253 54.840 0.125 0.000 0.870 108 L CB 0.234 42.354 42.059 0.103 0.000 1.154 108 L HN 0.866 nan 8.230 nan 0.000 0.462 109 M N 4.817 124.495 119.600 0.130 0.000 2.139 109 M HA 0.131 4.616 4.480 0.008 0.000 0.260 109 M C 1.328 177.678 176.300 0.084 0.000 1.078 109 M CA 2.194 57.566 55.300 0.121 0.000 1.106 109 M CB -0.392 32.325 32.600 0.195 0.000 1.275 109 M HN 0.848 nan 8.290 nan 0.000 0.425 110 G N -0.104 108.740 108.800 0.075 0.000 3.076 110 G HA2 -0.177 3.788 3.960 0.008 0.000 0.256 110 G HA3 -0.177 3.788 3.960 0.008 0.000 0.256 110 G C -0.156 174.766 174.900 0.036 0.000 1.589 110 G CA 0.270 45.398 45.100 0.047 0.000 1.044 110 G HN 1.175 nan 8.290 nan 0.000 0.563 111 A N 1.393 124.231 122.820 0.031 0.000 2.310 111 A HA 0.666 4.990 4.320 0.008 0.000 0.299 111 A C 0.087 177.689 177.584 0.030 0.000 1.147 111 A CA 0.906 52.954 52.037 0.019 0.000 0.818 111 A CB 0.660 19.665 19.000 0.009 0.000 1.096 111 A HN 1.413 nan 8.150 nan 0.000 0.495 112 D N 0.700 121.114 120.400 0.023 0.000 2.442 112 D HA 0.304 4.948 4.640 0.008 0.000 0.254 112 D C 0.584 176.886 176.300 0.003 0.000 1.069 112 D CA -0.764 53.255 54.000 0.032 0.000 1.017 112 D CB 0.562 41.394 40.800 0.054 0.000 1.172 112 D HN 0.182 nan 8.370 nan 0.000 0.561 113 L N 0.599 121.817 121.223 -0.010 0.000 2.291 113 L HA 0.013 4.358 4.340 0.008 0.000 0.214 113 L C 1.569 178.431 176.870 -0.014 0.000 1.120 113 L CA 1.526 56.351 54.840 -0.025 0.000 0.799 113 L CB -1.349 40.681 42.059 -0.048 0.000 0.925 113 L HN 0.575 nan 8.230 nan 0.000 0.446 114 N N 0.319 119.012 118.700 -0.011 0.000 2.084 114 N HA -0.235 4.509 4.740 0.008 0.000 0.190 114 N C 1.551 177.068 175.510 0.012 0.000 1.030 114 N CA 1.897 54.951 53.050 0.006 0.000 0.849 114 N CB -0.260 38.230 38.487 0.004 0.000 1.012 114 N HN 0.659 nan 8.380 nan 0.000 0.423 115 N N 0.066 118.767 118.700 0.003 0.000 2.354 115 N HA -0.104 4.641 4.740 0.008 0.000 0.179 115 N C 1.433 176.943 175.510 0.000 0.000 1.021 115 N CA 0.527 53.579 53.050 0.003 0.000 0.887 115 N CB -0.051 38.435 38.487 -0.002 0.000 0.974 115 N HN 0.198 nan 8.380 nan 0.000 0.437 116 I N 1.692 122.258 120.570 -0.006 0.000 2.099 116 I HA -0.189 3.986 4.170 0.008 0.000 0.239 116 I C 2.586 178.698 176.117 -0.008 0.000 1.066 116 I CA 0.904 62.194 61.300 -0.016 0.000 1.324 116 I CB -1.073 36.911 38.000 -0.027 0.000 1.037 116 I HN 0.050 nan 8.210 nan 0.000 0.401 117 V N 1.148 121.064 119.914 0.003 0.000 2.490 117 V HA -0.231 3.894 4.120 0.008 0.000 0.250 117 V C 2.566 178.674 176.094 0.022 0.000 1.061 117 V CA 1.745 64.055 62.300 0.017 0.000 1.064 117 V CB -0.383 31.458 31.823 0.030 0.000 0.670 117 V HN 0.333 nan 8.190 nan 0.000 0.461 118 K N -0.656 119.758 120.400 0.024 0.000 2.167 118 K HA 0.017 4.342 4.320 0.008 0.000 0.203 118 K C 1.863 178.474 176.600 0.019 0.000 1.052 118 K CA 1.585 57.889 56.287 0.027 0.000 0.956 118 K CB -0.566 31.954 32.500 0.033 0.000 0.735 118 K HN 0.573 nan 8.250 nan 0.000 0.451 119 C N 0.896 120.203 119.300 0.011 0.000 2.926 119 C HA 0.178 4.642 4.460 0.008 0.000 0.272 119 C C 0.631 175.623 174.990 0.003 0.000 1.249 119 C CA -0.479 58.543 59.018 0.007 0.000 1.691 119 C CB -0.382 27.360 27.740 0.004 0.000 1.983 119 C HN 0.410 nan 8.230 nan 0.000 0.615 120 Q N -0.025 119.774 119.800 -0.001 0.000 2.501 120 Q HA 0.464 4.808 4.340 0.008 0.000 0.288 120 Q C -1.605 174.397 176.000 0.003 0.000 1.051 120 Q CA -0.743 55.056 55.803 -0.006 0.000 0.788 120 Q CB 1.556 30.275 28.738 -0.032 0.000 1.469 120 Q HN 0.237 nan 8.270 nan 0.000 0.416 121 K N 1.451 121.860 120.400 0.015 0.000 2.258 121 K HA 0.436 4.760 4.320 0.008 0.000 0.284 121 K C -0.767 175.873 176.600 0.067 0.000 1.051 121 K CA -0.189 56.124 56.287 0.044 0.000 0.923 121 K CB 0.716 33.249 32.500 0.056 0.000 1.046 121 K HN 0.370 nan 8.250 nan 0.000 0.474 122 L N 3.173 124.455 121.223 0.099 0.000 2.296 122 L HA 0.267 4.612 4.340 0.008 0.000 0.286 122 L C 0.782 177.797 176.870 0.242 0.000 1.023 122 L CA -0.818 54.138 54.840 0.193 0.000 0.812 122 L CB 1.524 43.659 42.059 0.126 0.000 1.223 122 L HN 0.753 nan 8.230 nan 0.000 0.421 123 T N -2.606 112.163 114.554 0.359 0.000 2.816 123 T HA 0.052 4.407 4.350 0.008 0.000 0.282 123 T C 0.757 175.532 174.700 0.127 0.000 0.993 123 T CA -0.486 61.701 62.100 0.144 0.000 0.994 123 T CB 1.379 70.245 68.868 -0.003 0.000 1.025 123 T HN 0.632 nan 8.240 nan 0.000 0.529 124 D N -0.278 120.176 120.400 0.090 0.000 2.178 124 D HA -0.149 4.496 4.640 0.008 0.000 0.201 124 D C 1.634 177.991 176.300 0.095 0.000 0.980 124 D CA 1.309 55.383 54.000 0.125 0.000 0.842 124 D CB -0.333 40.541 40.800 0.125 0.000 0.948 124 D HN 0.750 nan 8.370 nan 0.000 0.472 125 D N -1.463 118.944 120.400 0.012 0.000 2.144 125 D HA -0.159 4.486 4.640 0.008 0.000 0.199 125 D C 1.635 177.980 176.300 0.075 0.000 0.984 125 D CA 1.272 55.275 54.000 0.006 0.000 0.834 125 D CB -0.110 40.631 40.800 -0.098 0.000 0.955 125 D HN 0.455 nan 8.370 nan 0.000 0.465 126 H N -1.306 117.848 119.070 0.140 0.000 2.389 126 H HA -0.013 4.548 4.556 0.008 0.000 0.299 126 H C 2.205 177.625 175.328 0.152 0.000 1.081 126 H CA 1.086 57.228 56.048 0.157 0.000 1.345 126 H CB 0.240 30.073 29.762 0.117 0.000 1.393 126 H HN 0.015 nan 8.280 nan 0.000 0.520 127 V N 0.912 120.986 119.914 0.266 0.000 2.295 127 V HA -0.282 3.842 4.120 0.008 0.000 0.246 127 V C 2.163 178.415 176.094 0.262 0.000 1.049 127 V CA 1.802 64.245 62.300 0.237 0.000 1.024 127 V CB -0.570 31.399 31.823 0.244 0.000 0.648 127 V HN 0.463 nan 8.190 nan 0.000 0.447 128 Q N -1.000 118.911 119.800 0.185 0.000 2.096 128 Q HA -0.271 4.074 4.340 0.008 0.000 0.208 128 Q C 2.188 178.328 176.000 0.232 0.000 0.993 128 Q CA 2.413 58.279 55.803 0.105 0.000 0.862 128 Q CB -0.344 28.363 28.738 -0.050 0.000 0.915 128 Q HN 0.637 nan 8.270 nan 0.000 0.416 129 F N 0.829 120.690 119.950 -0.148 0.000 2.128 129 F HA -0.105 4.427 4.527 0.007 0.000 0.295 129 F C 1.770 177.487 175.800 -0.138 0.000 1.100 129 F CA 1.071 58.793 58.000 -0.463 0.000 1.260 129 F CB -0.311 38.416 39.000 -0.456 0.000 1.009 129 F HN -0.034 nan 8.300 nan 0.000 0.476 130 L N -0.240 120.916 121.223 -0.112 0.000 2.017 130 L HA -0.261 4.084 4.340 0.008 0.000 0.208 130 L C 2.459 179.252 176.870 -0.129 0.000 1.073 130 L CA 0.904 55.633 54.840 -0.185 0.000 0.745 130 L CB -0.719 41.316 42.059 -0.041 0.000 0.894 130 L HN 0.108 nan 8.230 nan 0.000 0.432 131 I N -1.108 119.486 120.570 0.040 0.000 2.315 131 I HA -0.298 3.876 4.170 0.008 0.000 0.248 131 I C 2.496 178.539 176.117 -0.124 0.000 1.117 131 I CA 1.430 62.771 61.300 0.068 0.000 1.404 131 I CB -1.229 36.966 38.000 0.326 0.000 1.071 131 I HN 0.269 nan 8.210 nan 0.000 0.419 132 Y N 2.352 122.465 120.300 -0.311 0.000 2.114 132 Y HA -0.305 4.250 4.550 0.008 0.000 0.282 132 Y C 2.699 178.353 175.900 -0.410 0.000 1.165 132 Y CA 2.029 59.748 58.100 -0.635 0.000 1.148 132 Y CB -0.392 37.825 38.460 -0.405 0.000 0.972 132 Y HN 0.248 nan 8.280 nan 0.000 0.504 133 Q N -0.228 119.303 119.800 -0.447 0.000 2.123 133 Q HA -0.119 4.226 4.340 0.008 0.000 0.199 133 Q C 2.360 178.140 176.000 -0.366 0.000 0.966 133 Q CA 1.798 57.326 55.803 -0.459 0.000 0.845 133 Q CB -0.141 28.320 28.738 -0.462 0.000 0.907 133 Q HN 0.565 nan 8.270 nan 0.000 0.439 134 I N 0.701 121.089 120.570 -0.303 0.000 2.163 134 I HA -0.322 3.853 4.170 0.008 0.000 0.243 134 I C 2.131 178.084 176.117 -0.273 0.000 1.085 134 I CA 1.270 62.423 61.300 -0.245 0.000 1.347 134 I CB -0.280 37.612 38.000 -0.180 0.000 1.044 134 I HN 0.197 nan 8.210 nan 0.000 0.408 135 L N 0.002 121.034 121.223 -0.318 0.000 2.141 135 L HA -0.183 4.162 4.340 0.008 0.000 0.209 135 L C 2.744 179.409 176.870 -0.342 0.000 1.094 135 L CA 1.101 55.757 54.840 -0.308 0.000 0.763 135 L CB -0.546 41.313 42.059 -0.333 0.000 0.908 135 L HN 0.198 nan 8.230 nan 0.000 0.437 136 R N 0.248 120.469 120.500 -0.466 0.000 2.073 136 R HA -0.145 4.200 4.340 0.008 0.000 0.234 136 R C 2.295 178.424 176.300 -0.286 0.000 1.134 136 R CA 1.567 57.450 56.100 -0.361 0.000 0.952 136 R CB -0.487 29.541 30.300 -0.453 0.000 0.850 136 R HN 0.384 nan 8.270 nan 0.000 0.433 137 G N 0.653 109.266 108.800 -0.311 0.000 2.402 137 G HA2 -0.216 3.749 3.960 0.008 0.000 0.216 137 G HA3 -0.216 3.749 3.960 0.008 0.000 0.216 137 G C 1.207 175.905 174.900 -0.336 0.000 1.162 137 G CA 0.284 45.131 45.100 -0.421 0.000 0.777 137 G HN 0.164 nan 8.290 nan 0.000 0.539 138 L N 0.857 121.886 121.223 -0.323 0.000 2.056 138 L HA 0.065 4.410 4.340 0.008 0.000 0.207 138 L C 2.670 179.287 176.870 -0.422 0.000 1.078 138 L CA 1.712 56.277 54.840 -0.458 0.000 0.749 138 L CB -0.733 41.044 42.059 -0.470 0.000 0.901 138 L HN 0.263 nan 8.230 nan 0.000 0.433 139 K N -1.451 118.809 120.400 -0.233 0.000 2.044 139 K HA -0.291 4.033 4.320 0.008 0.000 0.210 139 K C 2.342 178.903 176.600 -0.065 0.000 1.049 139 K CA 1.974 58.206 56.287 -0.091 0.000 0.927 139 K CB -0.413 32.061 32.500 -0.044 0.000 0.713 139 K HN 0.280 nan 8.250 nan 0.000 0.443 140 Y N 2.000 122.142 120.300 -0.264 0.000 2.089 140 Y HA -0.241 4.314 4.550 0.008 0.000 0.282 140 Y C 2.050 177.868 175.900 -0.137 0.000 1.139 140 Y CA 2.236 60.191 58.100 -0.241 0.000 1.123 140 Y CB -0.325 37.792 38.460 -0.573 0.000 0.980 140 Y HN 0.199 nan 8.280 nan 0.000 0.493 141 I N -2.111 118.426 120.570 -0.055 0.000 2.226 141 I HA -0.269 3.906 4.170 0.008 0.000 0.245 141 I C 2.048 178.174 176.117 0.014 0.000 1.100 141 I CA 2.051 63.318 61.300 -0.055 0.000 1.374 141 I CB -1.018 36.991 38.000 0.015 0.000 1.057 141 I HN 0.246 nan 8.210 nan 0.000 0.413 142 H N 1.381 120.421 119.070 -0.051 0.000 2.421 142 H HA -0.109 4.451 4.556 0.008 0.000 0.298 142 H C 2.617 177.918 175.328 -0.044 0.000 1.087 142 H CA 1.181 57.213 56.048 -0.026 0.000 1.330 142 H CB 0.040 29.800 29.762 -0.002 0.000 1.388 142 H HN 0.584 nan 8.280 nan 0.000 0.526 143 S N 0.600 116.324 115.700 0.039 0.000 2.442 143 S HA -0.068 4.407 4.470 0.008 0.000 0.236 143 S C 1.963 176.543 174.600 -0.033 0.000 1.007 143 S CA 0.713 58.904 58.200 -0.015 0.000 0.965 143 S CB 0.028 63.189 63.200 -0.065 0.000 0.773 143 S HN 0.409 nan 8.310 nan 0.000 0.504 144 A N 0.780 123.567 122.820 -0.055 0.000 2.345 144 A HA 0.344 4.669 4.320 0.008 0.000 0.225 144 A C 0.342 177.963 177.584 0.061 0.000 1.243 144 A CA 0.212 52.244 52.037 -0.008 0.000 0.875 144 A CB -0.237 18.718 19.000 -0.075 0.000 0.929 144 A HN 0.349 nan 8.150 nan 0.000 0.502 145 D N -0.891 119.538 120.400 0.048 0.000 2.837 145 D HA -0.162 4.483 4.640 0.008 0.000 0.230 145 D C -0.274 176.074 176.300 0.079 0.000 1.152 145 D CA 1.077 55.105 54.000 0.046 0.000 0.736 145 D CB -1.732 39.082 40.800 0.023 0.000 1.084 145 D HN 0.576 nan 8.370 nan 0.000 0.429 146 I N 0.710 121.334 120.570 0.089 0.000 2.336 146 I HA 0.330 4.505 4.170 0.008 0.000 0.292 146 I C 0.767 176.976 176.117 0.154 0.000 0.991 146 I CA -0.638 60.711 61.300 0.081 0.000 1.227 146 I CB 1.179 39.164 38.000 -0.025 0.000 1.366 146 I HN -0.134 nan 8.210 nan 0.000 0.466 147 I N 5.326 125.976 120.570 0.133 0.000 2.404 147 I HA 0.205 4.379 4.170 0.008 0.000 0.293 147 I C 1.095 177.306 176.117 0.157 0.000 0.992 147 I CA -0.582 60.833 61.300 0.192 0.000 1.149 147 I CB 1.707 39.822 38.000 0.191 0.000 1.315 147 I HN 0.662 nan 8.210 nan 0.000 0.446 148 H N 6.649 125.785 119.070 0.110 0.000 2.284 148 H HA 0.014 4.574 4.556 0.007 0.000 0.304 148 H C 1.040 176.367 175.328 -0.001 0.000 1.069 148 H CA 2.040 58.106 56.048 0.029 0.000 1.327 148 H CB 0.467 30.237 29.762 0.013 0.000 1.387 148 H HN 0.641 nan 8.280 nan 0.000 0.498 149 R N -1.062 119.570 120.500 0.220 0.000 3.746 149 R HA -0.185 4.159 4.340 0.008 0.000 0.465 149 R C -0.255 176.114 176.300 0.114 0.000 0.725 149 R CA 1.402 57.543 56.100 0.069 0.000 1.545 149 R CB -1.496 28.757 30.300 -0.077 0.000 2.197 149 R HN 0.317 nan 8.270 nan 0.000 0.438 150 D N 0.440 121.042 120.400 0.337 0.000 2.908 150 D HA 0.282 4.926 4.640 0.008 0.000 0.361 150 D C -0.622 175.780 176.300 0.170 0.000 1.416 150 D CA -0.195 53.953 54.000 0.247 0.000 0.796 150 D CB 0.398 41.277 40.800 0.131 0.000 1.185 150 D HN 0.095 nan 8.370 nan 0.000 0.451 151 L N 1.955 123.149 121.223 -0.049 0.000 2.462 151 L HA 0.238 4.582 4.340 0.008 0.000 0.272 151 L C 0.411 177.182 176.870 -0.165 0.000 1.166 151 L CA 0.560 55.212 54.840 -0.314 0.000 0.880 151 L CB 0.293 42.190 42.059 -0.270 0.000 1.142 151 L HN 0.150 nan 8.230 nan 0.000 0.473 152 K N 2.455 122.693 120.400 -0.271 0.000 2.607 152 K HA 0.398 4.722 4.320 0.008 0.000 0.287 152 K C -2.779 173.580 176.600 -0.402 0.000 0.996 152 K CA -1.556 54.422 56.287 -0.515 0.000 0.876 152 K CB 1.230 33.486 32.500 -0.406 0.000 1.496 152 K HN -0.072 nan 8.250 nan 0.000 0.415 153 P HA -0.242 nan 4.420 nan 0.000 0.217 153 P C 1.153 178.392 177.300 -0.102 0.000 1.148 153 P CA 1.905 64.868 63.100 -0.229 0.000 0.828 153 P CB 0.077 31.672 31.700 -0.175 0.000 0.783 154 S N -2.254 113.401 115.700 -0.074 0.000 2.515 154 S HA -0.027 4.448 4.470 0.008 0.000 0.231 154 S C 1.471 176.181 174.600 0.184 0.000 0.987 154 S CA 0.721 58.940 58.200 0.032 0.000 0.936 154 S CB -0.876 62.333 63.200 0.015 0.000 0.766 154 S HN 0.070 nan 8.310 nan 0.000 0.528 155 N N 1.008 119.764 118.700 0.093 0.000 2.235 155 N HA 0.369 5.113 4.740 0.008 0.000 0.209 155 N C -0.918 174.577 175.510 -0.026 0.000 1.122 155 N CA 0.103 53.206 53.050 0.088 0.000 0.845 155 N CB 0.370 38.880 38.487 0.040 0.000 1.004 155 N HN 0.459 nan 8.380 nan 0.000 0.499 156 L N 0.722 121.938 121.223 -0.012 0.000 2.342 156 L HA 0.590 4.934 4.340 0.008 0.000 0.276 156 L C -0.208 176.660 176.870 -0.005 0.000 0.997 156 L CA -0.841 53.966 54.840 -0.054 0.000 0.838 156 L CB 1.801 43.801 42.059 -0.098 0.000 1.224 156 L HN -0.133 nan 8.230 nan 0.000 0.416 157 A N 3.888 126.704 122.820 -0.007 0.000 2.309 157 A HA 0.803 5.128 4.320 0.008 0.000 0.298 157 A C -0.443 177.128 177.584 -0.021 0.000 1.165 157 A CA -0.395 51.655 52.037 0.021 0.000 0.821 157 A CB 1.023 20.045 19.000 0.036 0.000 1.102 157 A HN 0.422 nan 8.150 nan 0.000 0.500 158 V N 3.879 123.788 119.914 -0.010 0.000 2.577 158 V HA 0.311 4.436 4.120 0.008 0.000 0.303 158 V C -0.289 175.802 176.094 -0.006 0.000 1.042 158 V CA -1.032 61.253 62.300 -0.026 0.000 0.872 158 V CB 1.607 33.410 31.823 -0.033 0.000 0.998 158 V HN 1.099 nan 8.190 nan 0.000 0.423 159 N N 2.579 121.277 118.700 -0.003 0.000 2.418 159 N HA 0.187 4.931 4.740 0.008 0.000 0.283 159 N C 0.840 176.364 175.510 0.022 0.000 1.267 159 N CA -0.457 52.601 53.050 0.012 0.000 0.975 159 N CB 0.733 39.226 38.487 0.010 0.000 1.167 159 N HN 0.701 nan 8.380 nan 0.000 0.581 160 E N -1.347 118.870 120.200 0.027 0.000 2.204 160 E HA -0.135 4.220 4.350 0.008 0.000 0.194 160 E C -0.151 176.477 176.600 0.045 0.000 0.989 160 E CA 0.860 57.277 56.400 0.029 0.000 0.824 160 E CB -0.022 29.695 29.700 0.028 0.000 0.756 160 E HN 0.507 nan 8.360 nan 0.000 0.477 161 D N -0.425 120.012 120.400 0.062 0.000 2.328 161 D HA -0.027 4.618 4.640 0.008 0.000 0.226 161 D C 0.514 176.919 176.300 0.174 0.000 1.066 161 D CA 0.205 54.263 54.000 0.097 0.000 0.861 161 D CB 0.119 40.971 40.800 0.088 0.000 0.912 161 D HN 0.181 nan 8.370 nan 0.000 0.521 162 C N 1.386 120.769 119.300 0.138 0.000 4.465 162 C HA -0.193 4.271 4.460 0.008 0.000 0.274 162 C C 0.357 175.426 174.990 0.132 0.000 1.337 162 C CA -0.037 59.084 59.018 0.171 0.000 1.822 162 C CB -2.282 25.657 27.740 0.332 0.000 1.357 162 C HN 0.341 nan 8.230 nan 0.000 0.753 163 E N 0.150 120.402 120.200 0.087 0.000 2.283 163 E HA 0.545 4.900 4.350 0.008 0.000 0.278 163 E C -0.087 176.449 176.600 -0.107 0.000 1.027 163 E CA -0.102 56.285 56.400 -0.021 0.000 0.843 163 E CB 1.223 30.946 29.700 0.038 0.000 1.062 163 E HN 0.597 nan 8.360 nan 0.000 0.401 164 L N 2.608 123.716 121.223 -0.191 0.000 2.346 164 L HA 0.518 4.863 4.340 0.008 0.000 0.274 164 L C -1.181 175.601 176.870 -0.147 0.000 1.007 164 L CA -0.580 54.158 54.840 -0.170 0.000 0.818 164 L CB 1.126 43.051 42.059 -0.224 0.000 1.284 164 L HN 0.400 nan 8.230 nan 0.000 0.424 165 K N 5.057 125.387 120.400 -0.117 0.000 2.422 165 K HA 0.531 4.855 4.320 0.008 0.000 0.251 165 K C -1.304 175.231 176.600 -0.108 0.000 0.933 165 K CA -0.668 55.554 56.287 -0.108 0.000 0.798 165 K CB 2.511 34.953 32.500 -0.097 0.000 1.238 165 K HN 0.516 nan 8.250 nan 0.000 0.428 166 I N 5.400 125.905 120.570 -0.109 0.000 2.371 166 I HA 0.196 4.370 4.170 0.008 0.000 0.290 166 I C 0.142 176.209 176.117 -0.084 0.000 1.028 166 I CA -0.521 60.716 61.300 -0.105 0.000 1.345 166 I CB 0.329 38.269 38.000 -0.099 0.000 1.407 166 I HN 0.328 nan 8.210 nan 0.000 0.501 167 L N 3.403 124.562 121.223 -0.107 0.000 2.170 167 L HA 0.763 5.108 4.340 0.008 0.000 0.247 167 L C -1.284 175.543 176.870 -0.072 0.000 1.078 167 L CA -0.663 54.074 54.840 -0.172 0.000 0.936 167 L CB 1.601 43.421 42.059 -0.398 0.000 1.528 167 L HN 0.390 nan 8.230 nan 0.000 0.455 168 D N -0.843 119.414 120.400 -0.239 0.000 2.479 168 D HA 0.367 5.011 4.640 0.008 0.000 0.246 168 D C -0.137 176.041 176.300 -0.203 0.000 1.336 168 D CA -0.332 53.577 54.000 -0.152 0.000 0.967 168 D CB 0.943 41.595 40.800 -0.247 0.000 1.275 168 D HN 0.368 nan 8.370 nan 0.000 0.577 169 F N 1.668 121.628 119.950 0.017 0.000 2.367 169 F HA 0.199 4.730 4.527 0.008 0.000 0.298 169 F C 2.266 178.082 175.800 0.027 0.000 1.094 169 F CA 0.442 58.450 58.000 0.014 0.000 1.409 169 F CB -0.150 38.862 39.000 0.020 0.000 1.064 169 F HN 0.545 nan 8.300 nan 0.000 0.528 170 G N 1.843 110.770 108.800 0.211 0.000 2.681 170 G HA2 -0.160 3.805 3.960 0.008 0.000 0.303 170 G HA3 -0.160 3.805 3.960 0.008 0.000 0.303 170 G C 1.014 176.057 174.900 0.238 0.000 0.528 170 G CA 0.218 45.435 45.100 0.196 0.000 1.476 170 G HN 0.424 nan 8.290 nan 0.000 0.288 171 L N 0.814 122.179 121.223 0.237 0.000 2.418 171 L HA 0.171 4.516 4.340 0.008 0.000 0.218 171 L C 2.131 179.094 176.870 0.155 0.000 1.125 171 L CA 0.358 55.359 54.840 0.269 0.000 0.835 171 L CB -0.209 41.937 42.059 0.144 0.000 0.953 171 L HN 0.548 nan 8.230 nan 0.000 0.454 172 A N -0.158 122.733 122.820 0.120 0.000 2.304 172 A HA 0.209 4.534 4.320 0.008 0.000 0.271 172 A C 1.209 178.842 177.584 0.081 0.000 1.091 172 A CA -0.311 51.735 52.037 0.016 0.000 0.812 172 A CB 0.367 19.382 19.000 0.025 0.000 1.056 172 A HN 0.189 nan 8.150 nan 0.000 0.489 173 R N -0.495 119.982 120.500 -0.039 0.000 2.313 173 R HA 0.007 4.352 4.340 0.008 0.000 0.199 173 R C -0.396 176.010 176.300 0.177 0.000 0.958 173 R CA 0.243 56.358 56.100 0.027 0.000 1.047 173 R CB -0.347 29.896 30.300 -0.094 0.000 0.955 173 R HN 0.946 nan 8.270 nan 0.000 0.481 174 H N 1.009 120.085 119.070 0.009 0.000 2.750 174 H HA -0.129 4.431 4.556 0.007 0.000 0.327 174 H C -0.227 175.097 175.328 -0.006 0.000 1.199 174 H CA 0.881 56.931 56.048 0.003 0.000 1.149 174 H CB -1.151 28.618 29.762 0.013 0.000 1.543 174 H HN 0.407 nan 8.280 nan 0.000 0.427 175 T N -2.932 111.622 114.554 -0.000 0.000 2.754 175 T HA 0.065 4.420 4.350 0.008 0.000 0.286 175 T C 1.392 176.078 174.700 -0.024 0.000 0.997 175 T CA -0.305 61.790 62.100 -0.008 0.000 0.982 175 T CB 1.252 70.105 68.868 -0.025 0.000 1.027 175 T HN 0.070 nan 8.240 nan 0.000 0.529 176 D N 0.228 120.621 120.400 -0.013 0.000 2.123 176 D HA -0.113 4.531 4.640 0.008 0.000 0.196 176 D C 1.690 177.981 176.300 -0.016 0.000 0.992 176 D CA 1.577 55.571 54.000 -0.011 0.000 0.833 176 D CB -0.495 40.291 40.800 -0.022 0.000 0.954 176 D HN 0.806 nan 8.370 nan 0.000 0.455 177 D N 0.621 121.005 120.400 -0.028 0.000 2.117 177 D HA -0.164 4.480 4.640 0.008 0.000 0.197 177 D C 1.899 178.172 176.300 -0.045 0.000 0.987 177 D CA 1.381 55.363 54.000 -0.030 0.000 0.829 177 D CB -0.072 40.709 40.800 -0.032 0.000 0.961 177 D HN 0.452 nan 8.370 nan 0.000 0.460 178 E N -0.747 119.406 120.200 -0.077 0.000 2.418 178 E HA -0.110 4.244 4.350 0.008 0.000 0.197 178 E C 1.450 177.956 176.600 -0.158 0.000 1.026 178 E CA 0.401 56.727 56.400 -0.123 0.000 0.862 178 E CB -0.151 29.456 29.700 -0.156 0.000 0.799 178 E HN 0.284 nan 8.360 nan 0.000 0.518 179 M N 1.582 121.113 119.600 -0.115 0.000 2.561 179 M HA 0.119 4.603 4.480 0.008 0.000 0.238 179 M C 0.059 176.367 176.300 0.014 0.000 1.131 179 M CA 0.500 55.744 55.300 -0.093 0.000 1.046 179 M CB 0.303 32.884 32.600 -0.031 0.000 1.532 179 M HN -0.080 nan 8.290 nan 0.000 0.497 180 T N 0.916 115.486 114.554 0.026 0.000 2.806 180 T HA 0.583 4.938 4.350 0.008 0.000 0.290 180 T C 0.741 175.472 174.700 0.052 0.000 0.966 180 T CA 0.408 62.559 62.100 0.085 0.000 1.060 180 T CB 1.615 70.510 68.868 0.045 0.000 0.927 180 T HN 0.637 nan 8.240 nan 0.000 0.485 181 G N 2.003 110.867 108.800 0.107 0.000 2.527 181 G HA2 -0.230 3.734 3.960 0.008 0.000 0.227 181 G HA3 -0.230 3.734 3.960 0.008 0.000 0.227 181 G C -0.741 174.272 174.900 0.188 0.000 1.291 181 G CA -0.583 44.599 45.100 0.136 0.000 0.904 181 G HN 0.762 nan 8.290 nan 0.000 0.577 182 Y N 1.722 122.086 120.300 0.107 0.000 2.632 182 Y HA 0.477 5.032 4.550 0.007 0.000 0.336 182 Y C 0.829 176.765 175.900 0.060 0.000 1.237 182 Y CA 0.048 58.293 58.100 0.241 0.000 1.595 182 Y CB -0.134 38.474 38.460 0.248 0.000 1.508 182 Y HN 1.099 nan 8.280 nan 0.000 0.480 183 V N 1.347 120.976 119.914 -0.476 0.000 2.686 183 V HA 0.734 4.858 4.120 0.008 0.000 0.306 183 V C 0.578 175.588 176.094 -1.807 0.000 1.065 183 V CA -0.347 61.424 62.300 -0.882 0.000 0.894 183 V CB 1.090 32.648 31.823 -0.442 0.000 1.004 183 V HN 0.516 nan 8.190 nan 0.000 0.424 184 A N 2.676 124.436 122.820 -1.768 0.000 2.070 184 A HA -0.050 4.274 4.320 0.008 0.000 0.220 184 A C 1.889 179.189 177.584 -0.473 0.000 1.159 184 A CA 2.310 53.614 52.037 -1.222 0.000 0.656 184 A CB -0.908 17.830 19.000 -0.437 0.000 0.800 184 A HN 1.095 nan 8.150 nan 0.000 0.453 185 T N -1.052 113.233 114.554 -0.449 0.000 2.822 185 T HA -0.160 4.195 4.350 0.008 0.000 0.270 185 T C 1.868 176.460 174.700 -0.180 0.000 1.064 185 T CA 1.724 63.674 62.100 -0.250 0.000 1.131 185 T CB -0.125 68.565 68.868 -0.296 0.000 0.858 185 T HN 0.589 nan 8.240 nan 0.000 0.483 186 R N -1.234 119.095 120.500 -0.286 0.000 2.373 186 R HA 0.077 4.422 4.340 0.008 0.000 0.221 186 R C 1.302 177.610 176.300 0.014 0.000 0.893 186 R CA -0.171 55.832 56.100 -0.162 0.000 1.049 186 R CB 0.245 30.385 30.300 -0.267 0.000 1.119 186 R HN 0.325 nan 8.270 nan 0.000 0.535 187 W N 0.040 121.293 121.300 -0.078 0.000 2.525 187 W HA -0.071 4.594 4.660 0.008 0.000 0.259 187 W C 0.580 176.910 176.519 -0.315 0.000 1.253 187 W CA 0.573 57.776 57.345 -0.237 0.000 1.262 187 W CB -0.433 28.765 29.460 -0.437 0.000 1.122 187 W HN 0.147 nan 8.180 nan 0.000 0.607 188 Y N -0.240 120.251 120.300 0.319 0.000 2.458 188 Y HA 0.221 4.776 4.550 0.008 0.000 0.256 188 Y C 1.176 177.270 175.900 0.322 0.000 1.159 188 Y CA -0.269 58.011 58.100 0.300 0.000 1.261 188 Y CB -0.218 38.353 38.460 0.186 0.000 1.119 188 Y HN -0.431 nan 8.280 nan 0.000 0.524 189 R N 1.426 122.102 120.500 0.293 0.000 2.390 189 R HA 0.470 4.814 4.340 0.008 0.000 0.291 189 R C 0.283 176.559 176.300 -0.040 0.000 1.070 189 R CA -0.314 55.861 56.100 0.124 0.000 1.014 189 R CB 0.716 31.005 30.300 -0.018 0.000 1.007 189 R HN 0.156 nan 8.270 nan 0.000 0.466 190 A N 5.519 128.223 122.820 -0.192 0.000 2.531 190 A HA 0.126 4.451 4.320 0.008 0.000 0.236 190 A C -1.070 176.060 177.584 -0.758 0.000 1.062 190 A CA -0.924 50.675 52.037 -0.730 0.000 0.760 190 A CB -0.026 18.744 19.000 -0.383 0.000 0.995 190 A HN 0.484 nan 8.150 nan 0.000 0.501 191 P HA -0.241 nan 4.420 nan 0.000 0.216 191 P C 1.130 177.725 177.300 -1.176 0.000 1.150 191 P CA 1.744 64.234 63.100 -1.017 0.000 0.843 191 P CB 0.030 31.082 31.700 -1.079 0.000 0.787 192 E N 0.201 119.871 120.200 -0.884 0.000 2.204 192 E HA -0.146 4.209 4.350 0.008 0.000 0.194 192 E C 2.156 178.545 176.600 -0.351 0.000 0.989 192 E CA 0.819 56.891 56.400 -0.547 0.000 0.824 192 E CB -1.123 28.565 29.700 -0.019 0.000 0.756 192 E HN 0.331 nan 8.360 nan 0.000 0.477 193 I N -0.247 120.116 120.570 -0.345 0.000 2.585 193 I HA -0.055 4.120 4.170 0.008 0.000 0.254 193 I C 2.715 178.683 176.117 -0.249 0.000 1.129 193 I CA 0.382 61.519 61.300 -0.272 0.000 1.455 193 I CB -0.002 37.790 38.000 -0.348 0.000 1.111 193 I HN 0.017 nan 8.210 nan 0.000 0.433 194 M N 0.209 119.623 119.600 -0.311 0.000 2.149 194 M HA -0.204 4.280 4.480 0.008 0.000 0.261 194 M C 0.885 177.104 176.300 -0.135 0.000 1.064 194 M CA 1.814 56.975 55.300 -0.231 0.000 1.102 194 M CB 0.131 32.547 32.600 -0.306 0.000 1.369 194 M HN 0.233 nan 8.290 nan 0.000 0.408 195 L N -0.276 120.761 121.223 -0.311 0.000 2.766 195 L HA 0.220 4.565 4.340 0.008 0.000 0.242 195 L C 0.578 177.393 176.870 -0.091 0.000 1.136 195 L CA 0.462 55.177 54.840 -0.208 0.000 0.933 195 L CB -1.347 40.500 42.059 -0.353 0.000 1.241 195 L HN 0.494 nan 8.230 nan 0.000 0.522 196 N N -0.393 118.245 118.700 -0.104 0.000 2.714 196 N HA -0.252 4.492 4.740 0.008 0.000 0.253 196 N C 0.526 176.148 175.510 0.186 0.000 1.024 196 N CA 0.041 53.108 53.050 0.028 0.000 0.726 196 N CB -0.326 38.181 38.487 0.035 0.000 0.908 196 N HN 0.267 nan 8.380 nan 0.000 0.542 197 W N 0.233 121.542 121.300 0.017 0.000 2.436 197 W HA 0.142 4.807 4.660 0.008 0.000 0.284 197 W C 1.443 177.990 176.519 0.046 0.000 1.225 197 W CA 1.192 58.552 57.345 0.024 0.000 1.271 197 W CB -0.280 29.185 29.460 0.008 0.000 1.114 197 W HN 0.449 nan 8.180 nan 0.000 0.559 198 M N -2.948 116.830 119.600 0.297 0.000 3.069 198 M HA 0.262 4.746 4.480 0.008 0.000 0.274 198 M C -1.355 175.078 176.300 0.222 0.000 1.146 198 M CA -0.961 54.489 55.300 0.252 0.000 0.807 198 M CB 1.430 34.175 32.600 0.243 0.000 1.621 198 M HN -0.306 nan 8.290 nan 0.000 0.521 199 H N 1.838 120.957 119.070 0.083 0.000 3.070 199 H HA 0.283 4.843 4.556 0.008 0.000 0.313 199 H C -1.126 174.223 175.328 0.036 0.000 0.997 199 H CA 1.149 57.206 56.048 0.015 0.000 1.438 199 H CB -0.202 29.530 29.762 -0.049 0.000 1.455 199 H HN 0.525 nan 8.280 nan 0.000 0.575 200 Y N 1.368 121.713 120.300 0.076 0.000 2.403 200 Y HA 0.372 4.926 4.550 0.008 0.000 0.323 200 Y C 0.211 176.132 175.900 0.035 0.000 1.226 200 Y CA -1.338 56.788 58.100 0.043 0.000 1.235 200 Y CB 0.807 39.267 38.460 0.001 0.000 1.248 200 Y HN 0.784 nan 8.280 nan 0.000 0.489 201 N N -0.108 118.690 118.700 0.164 0.000 2.890 201 N HA 0.195 4.939 4.740 0.008 0.000 0.317 201 N C 0.285 175.851 175.510 0.093 0.000 1.355 201 N CA -0.810 52.271 53.050 0.051 0.000 0.803 201 N CB 1.341 39.840 38.487 0.021 0.000 1.465 201 N HN 0.845 nan 8.380 nan 0.000 0.591 202 Q N -1.027 118.735 119.800 -0.063 0.000 2.364 202 Q HA -0.101 4.244 4.340 0.008 0.000 0.207 202 Q C 1.003 176.920 176.000 -0.138 0.000 0.970 202 Q CA 1.782 57.434 55.803 -0.252 0.000 0.888 202 Q CB -0.583 27.715 28.738 -0.734 0.000 0.951 202 Q HN 0.810 nan 8.270 nan 0.000 0.469 203 T N -1.176 113.380 114.554 0.004 0.000 3.163 203 T HA 0.019 4.373 4.350 0.008 0.000 0.260 203 T C 1.840 176.650 174.700 0.184 0.000 1.156 203 T CA 0.592 62.764 62.100 0.120 0.000 1.072 203 T CB -0.404 68.544 68.868 0.134 0.000 0.937 203 T HN 0.324 nan 8.240 nan 0.000 0.528 204 V N 0.312 120.323 119.914 0.161 0.000 2.380 204 V HA -0.211 3.913 4.120 0.008 0.000 0.251 204 V C 2.085 178.311 176.094 0.220 0.000 1.063 204 V CA 2.087 64.480 62.300 0.154 0.000 1.055 204 V CB -0.863 31.000 31.823 0.067 0.000 0.657 204 V HN 0.275 nan 8.190 nan 0.000 0.455 205 D N 0.341 120.878 120.400 0.228 0.000 2.219 205 D HA -0.028 4.617 4.640 0.008 0.000 0.205 205 D C 2.145 178.579 176.300 0.223 0.000 0.970 205 D CA 1.256 55.398 54.000 0.237 0.000 0.851 205 D CB -0.087 40.910 40.800 0.328 0.000 0.943 205 D HN 0.444 nan 8.370 nan 0.000 0.488 206 I N 0.086 120.807 120.570 0.252 0.000 2.353 206 I HA -0.182 3.993 4.170 0.008 0.000 0.248 206 I C 2.365 178.616 176.117 0.223 0.000 1.119 206 I CA 0.522 61.946 61.300 0.207 0.000 1.417 206 I CB -0.966 37.154 38.000 0.200 0.000 1.078 206 I HN 0.259 nan 8.210 nan 0.000 0.421 207 W N 2.371 123.741 121.300 0.116 0.000 2.318 207 W HA -0.276 4.389 4.660 0.007 0.000 0.313 207 W C 2.549 179.162 176.519 0.156 0.000 1.221 207 W CA 2.111 59.535 57.345 0.133 0.000 1.266 207 W CB -0.270 29.255 29.460 0.109 0.000 1.150 207 W HN 0.116 nan 8.180 nan 0.000 0.496 208 S N 0.764 116.680 115.700 0.360 0.000 2.359 208 S HA -0.215 4.259 4.470 0.008 0.000 0.224 208 S C 1.825 176.507 174.600 0.137 0.000 1.035 208 S CA 1.867 60.234 58.200 0.278 0.000 1.018 208 S CB -0.940 62.395 63.200 0.226 0.000 0.876 208 S HN 0.150 nan 8.310 nan 0.000 0.448 209 V N 1.852 121.812 119.914 0.075 0.000 2.332 209 V HA -0.185 3.940 4.120 0.008 0.000 0.248 209 V C 2.655 178.743 176.094 -0.011 0.000 1.055 209 V CA 1.967 64.281 62.300 0.022 0.000 1.038 209 V CB -1.616 30.219 31.823 0.020 0.000 0.651 209 V HN 0.602 nan 8.190 nan 0.000 0.450 210 G N -1.121 107.641 108.800 -0.064 0.000 2.440 210 G HA2 -0.278 3.686 3.960 0.008 0.000 0.218 210 G HA3 -0.278 3.686 3.960 0.008 0.000 0.218 210 G C 1.725 176.517 174.900 -0.180 0.000 1.154 210 G CA 1.363 46.368 45.100 -0.158 0.000 0.767 210 G HN 0.549 nan 8.290 nan 0.000 0.552 211 C N 0.217 119.427 119.300 -0.151 0.000 2.425 211 C HA 0.076 4.540 4.460 0.008 0.000 0.277 211 C C 2.830 177.863 174.990 0.071 0.000 1.280 211 C CA 0.402 59.376 59.018 -0.073 0.000 1.744 211 C CB -0.960 26.831 27.740 0.086 0.000 1.989 211 C HN 0.467 nan 8.230 nan 0.000 0.491 212 I N 0.398 121.051 120.570 0.139 0.000 2.233 212 I HA -0.248 3.926 4.170 0.008 0.000 0.243 212 I C 2.655 178.791 176.117 0.032 0.000 1.093 212 I CA 1.619 62.990 61.300 0.118 0.000 1.380 212 I CB -0.454 37.562 38.000 0.027 0.000 1.067 212 I HN 0.343 nan 8.210 nan 0.000 0.413 213 M N 0.938 120.529 119.600 -0.015 0.000 2.080 213 M HA -0.256 4.229 4.480 0.008 0.000 0.260 213 M C 2.426 178.657 176.300 -0.116 0.000 1.068 213 M CA 2.343 57.616 55.300 -0.046 0.000 1.109 213 M CB -0.180 32.382 32.600 -0.064 0.000 1.342 213 M HN 0.253 nan 8.290 nan 0.000 0.405 214 A N 0.021 122.728 122.820 -0.187 0.000 1.917 214 A HA -0.286 4.038 4.320 0.008 0.000 0.219 214 A C 1.976 179.539 177.584 -0.036 0.000 1.182 214 A CA 2.283 54.195 52.037 -0.208 0.000 0.633 214 A CB -1.059 17.849 19.000 -0.153 0.000 0.819 214 A HN 0.763 nan 8.150 nan 0.000 0.448 215 E N -0.260 119.933 120.200 -0.011 0.000 2.150 215 E HA -0.104 4.251 4.350 0.008 0.000 0.193 215 E C 1.909 178.530 176.600 0.035 0.000 0.985 215 E CA 0.775 57.191 56.400 0.027 0.000 0.814 215 E CB -0.195 29.558 29.700 0.087 0.000 0.752 215 E HN 0.644 nan 8.360 nan 0.000 0.466 216 L N 0.457 121.698 121.223 0.031 0.000 2.083 216 L HA -0.190 4.154 4.340 0.008 0.000 0.209 216 L C 2.490 179.389 176.870 0.047 0.000 1.083 216 L CA 0.875 55.740 54.840 0.042 0.000 0.752 216 L CB -0.411 41.679 42.059 0.052 0.000 0.899 216 L HN 0.272 nan 8.230 nan 0.000 0.433 217 L N -0.565 120.673 121.223 0.025 0.000 2.109 217 L HA -0.134 4.211 4.340 0.008 0.000 0.207 217 L C 2.589 179.498 176.870 0.065 0.000 1.086 217 L CA 1.797 56.658 54.840 0.035 0.000 0.760 217 L CB -0.572 41.468 42.059 -0.032 0.000 0.910 217 L HN 0.431 nan 8.230 nan 0.000 0.437 218 T N -5.133 109.463 114.554 0.070 0.000 2.990 218 T HA 0.251 4.606 4.350 0.008 0.000 0.250 218 T C 1.499 176.217 174.700 0.030 0.000 1.041 218 T CA 0.477 62.612 62.100 0.059 0.000 1.010 218 T CB 0.767 69.671 68.868 0.060 0.000 1.003 218 T HN 0.376 nan 8.240 nan 0.000 0.499 219 G N 2.021 110.839 108.800 0.031 0.000 2.162 219 G HA2 -0.213 3.752 3.960 0.008 0.000 0.260 219 G HA3 -0.213 3.752 3.960 0.008 0.000 0.260 219 G C 0.048 174.956 174.900 0.014 0.000 0.976 219 G CA 0.001 45.116 45.100 0.026 0.000 0.655 219 G HN 0.679 nan 8.290 nan 0.000 0.533 220 R N -0.002 120.494 120.500 -0.006 0.000 2.807 220 R HA 0.564 4.908 4.340 0.008 0.000 0.276 220 R C -0.111 176.140 176.300 -0.082 0.000 0.979 220 R CA -0.481 55.593 56.100 -0.044 0.000 0.928 220 R CB 0.637 30.893 30.300 -0.074 0.000 1.191 220 R HN 0.131 nan 8.270 nan 0.000 0.471 221 T N 2.587 117.058 114.554 -0.140 0.000 2.902 221 T HA -0.008 4.347 4.350 0.008 0.000 0.301 221 T C 1.583 176.078 174.700 -0.341 0.000 1.012 221 T CA -0.199 61.753 62.100 -0.247 0.000 1.151 221 T CB 0.528 69.112 68.868 -0.472 0.000 0.946 221 T HN 0.344 nan 8.240 nan 0.000 0.542 222 L N 2.790 123.767 121.223 -0.410 0.000 2.005 222 L HA 0.185 4.530 4.340 0.008 0.000 0.207 222 L C 0.403 176.823 176.870 -0.750 0.000 1.072 222 L CA 1.805 56.255 54.840 -0.649 0.000 0.744 222 L CB -0.242 41.279 42.059 -0.897 0.000 0.895 222 L HN 0.643 nan 8.230 nan 0.000 0.433 223 F N 0.979 120.760 119.950 -0.282 0.000 2.523 223 F HA 0.396 4.927 4.527 0.008 0.000 0.322 223 F C -2.051 173.444 175.800 -0.510 0.000 1.361 223 F CA -2.573 55.276 58.000 -0.252 0.000 1.151 223 F CB 0.048 39.004 39.000 -0.074 0.000 1.391 223 F HN 0.046 nan 8.300 nan 0.000 0.566 224 P HA 0.135 nan 4.420 nan 0.000 0.220 224 P C 0.633 177.674 177.300 -0.431 0.000 1.806 224 P CA 0.243 62.556 63.100 -1.312 0.000 0.976 224 P CB 0.275 31.345 31.700 -1.050 0.000 1.952 225 G N 1.216 109.958 108.800 -0.098 0.000 2.491 225 G HA2 0.184 4.148 3.960 0.008 0.000 0.242 225 G HA3 0.184 4.148 3.960 0.008 0.000 0.242 225 G C 1.164 176.323 174.900 0.431 0.000 1.266 225 G CA -0.173 45.046 45.100 0.198 0.000 0.844 225 G HN 0.323 nan 8.290 nan 0.000 0.571 226 T N -1.833 112.937 114.554 0.361 0.000 3.113 226 T HA 0.208 4.562 4.350 0.008 0.000 0.256 226 T C 0.344 175.204 174.700 0.266 0.000 1.131 226 T CA 0.723 63.051 62.100 0.381 0.000 1.074 226 T CB -0.387 68.603 68.868 0.204 0.000 0.944 226 T HN 0.803 nan 8.240 nan 0.000 0.516 227 D N -2.025 118.509 120.400 0.223 0.000 2.764 227 D HA 0.196 4.841 4.640 0.008 0.000 0.293 227 D C -0.026 176.385 176.300 0.186 0.000 1.287 227 D CA -0.865 53.257 54.000 0.203 0.000 0.768 227 D CB 0.061 40.962 40.800 0.168 0.000 1.288 227 D HN -0.105 nan 8.370 nan 0.000 0.426 228 H N -0.351 118.741 119.070 0.036 0.000 2.357 228 H HA -0.077 4.484 4.556 0.008 0.000 0.296 228 H C 1.525 176.862 175.328 0.016 0.000 1.108 228 H CA 1.931 57.982 56.048 0.005 0.000 1.273 228 H CB -0.064 29.678 29.762 -0.034 0.000 1.367 228 H HN 0.360 nan 8.280 nan 0.000 0.498 229 I N -0.093 120.572 120.570 0.158 0.000 2.400 229 I HA -0.138 4.037 4.170 0.008 0.000 0.248 229 I C 2.087 178.282 176.117 0.130 0.000 1.109 229 I CA 1.112 62.487 61.300 0.126 0.000 1.425 229 I CB -0.923 37.120 38.000 0.072 0.000 1.094 229 I HN 0.244 nan 8.210 nan 0.000 0.425 230 D N 0.776 121.247 120.400 0.119 0.000 2.123 230 D HA -0.283 4.362 4.640 0.008 0.000 0.196 230 D C 2.243 178.603 176.300 0.099 0.000 0.992 230 D CA 1.528 55.593 54.000 0.109 0.000 0.833 230 D CB 0.048 40.918 40.800 0.116 0.000 0.954 230 D HN 0.299 nan 8.370 nan 0.000 0.455 231 Q N -0.786 119.071 119.800 0.095 0.000 2.084 231 Q HA -0.153 4.192 4.340 0.008 0.000 0.202 231 Q C 2.196 178.190 176.000 -0.010 0.000 0.978 231 Q CA 1.091 56.929 55.803 0.058 0.000 0.844 231 Q CB -0.219 28.552 28.738 0.055 0.000 0.898 231 Q HN 0.388 nan 8.270 nan 0.000 0.426 232 L N 0.992 122.223 121.223 0.013 0.000 2.046 232 L HA -0.184 4.161 4.340 0.008 0.000 0.208 232 L C 1.838 178.734 176.870 0.043 0.000 1.077 232 L CA 1.882 56.730 54.840 0.012 0.000 0.747 232 L CB -0.252 41.875 42.059 0.114 0.000 0.896 232 L HN 0.066 nan 8.230 nan 0.000 0.432 233 K N -0.675 119.773 120.400 0.080 0.000 2.057 233 K HA -0.126 4.198 4.320 0.008 0.000 0.207 233 K C 2.071 178.710 176.600 0.066 0.000 1.049 233 K CA 1.652 57.986 56.287 0.078 0.000 0.931 233 K CB -0.338 32.215 32.500 0.088 0.000 0.714 233 K HN 0.351 nan 8.250 nan 0.000 0.440 234 L N 0.807 122.072 121.223 0.070 0.000 2.012 234 L HA -0.222 4.122 4.340 0.008 0.000 0.210 234 L C 2.385 179.332 176.870 0.129 0.000 1.073 234 L CA 1.264 56.180 54.840 0.128 0.000 0.748 234 L CB -0.521 41.660 42.059 0.202 0.000 0.891 234 L HN 0.167 nan 8.230 nan 0.000 0.431 235 I N -0.199 120.298 120.570 -0.121 0.000 2.127 235 I HA -0.330 3.845 4.170 0.008 0.000 0.241 235 I C 2.407 178.550 176.117 0.043 0.000 1.075 235 I CA 1.515 62.629 61.300 -0.310 0.000 1.334 235 I CB -0.271 37.459 38.000 -0.450 0.000 1.040 235 I HN 0.196 nan 8.210 nan 0.000 0.405 236 L N 0.098 121.355 121.223 0.058 0.000 2.201 236 L HA -0.175 4.170 4.340 0.008 0.000 0.212 236 L C 2.691 179.625 176.870 0.108 0.000 1.105 236 L CA 0.927 55.828 54.840 0.102 0.000 0.775 236 L CB -0.635 41.474 42.059 0.083 0.000 0.913 236 L HN 0.269 nan 8.230 nan 0.000 0.440 237 R N 0.509 121.068 120.500 0.099 0.000 2.092 237 R HA -0.189 4.156 4.340 0.008 0.000 0.231 237 R C 2.289 178.655 176.300 0.109 0.000 1.119 237 R CA 1.348 57.501 56.100 0.088 0.000 0.970 237 R CB -0.086 30.256 30.300 0.070 0.000 0.864 237 R HN 0.235 nan 8.270 nan 0.000 0.440 238 L N 0.105 121.422 121.223 0.157 0.000 2.049 238 L HA -0.035 4.310 4.340 0.008 0.000 0.203 238 L C 1.815 178.854 176.870 0.281 0.000 1.074 238 L CA 1.495 56.433 54.840 0.163 0.000 0.749 238 L CB -0.110 42.071 42.059 0.204 0.000 0.907 238 L HN -0.042 nan 8.230 nan 0.000 0.439 239 V N 0.052 120.155 119.914 0.315 0.000 3.650 239 V HA 0.435 4.560 4.120 0.008 0.000 0.271 239 V C 0.863 177.099 176.094 0.238 0.000 1.281 239 V CA 0.437 62.953 62.300 0.360 0.000 1.120 239 V CB -1.005 31.072 31.823 0.423 0.000 0.856 239 V HN 0.688 nan 8.190 nan 0.000 0.443 240 G N 1.090 109.998 108.800 0.180 0.000 2.712 240 G HA2 -0.146 3.818 3.960 0.008 0.000 0.686 240 G HA3 -0.146 3.818 3.960 0.008 0.000 0.686 240 G C -0.115 174.846 174.900 0.102 0.000 1.321 240 G CA -0.451 44.723 45.100 0.122 0.000 0.813 240 G HN 0.523 nan 8.290 nan 0.000 0.599 241 T N 0.834 115.426 114.554 0.063 0.000 2.913 241 T HA 0.640 4.995 4.350 0.008 0.000 0.297 241 T C -1.446 173.268 174.700 0.023 0.000 1.029 241 T CA -0.491 61.630 62.100 0.035 0.000 1.104 241 T CB 1.488 70.357 68.868 0.002 0.000 0.964 241 T HN 0.711 nan 8.240 nan 0.000 0.532 242 P HA 0.343 nan 4.420 nan 0.000 0.272 242 P C 0.432 177.710 177.300 -0.037 0.000 1.230 242 P CA -0.293 62.792 63.100 -0.025 0.000 0.788 242 P CB 0.376 32.018 31.700 -0.097 0.000 0.949 243 G N -0.359 108.425 108.800 -0.027 0.000 2.557 243 G HA2 0.418 4.382 3.960 0.008 0.000 0.302 243 G HA3 0.418 4.382 3.960 0.008 0.000 0.302 243 G C 1.055 175.927 174.900 -0.046 0.000 1.311 243 G CA -0.119 44.964 45.100 -0.029 0.000 1.030 243 G HN 0.465 nan 8.290 nan 0.000 0.509 244 A N -0.960 121.837 122.820 -0.039 0.000 1.940 244 A HA -0.092 4.233 4.320 0.008 0.000 0.219 244 A C 2.035 179.592 177.584 -0.044 0.000 1.176 244 A CA 2.243 54.254 52.037 -0.044 0.000 0.631 244 A CB -0.607 18.374 19.000 -0.032 0.000 0.814 244 A HN 0.778 nan 8.150 nan 0.000 0.446 245 E N -0.544 119.638 120.200 -0.031 0.000 2.051 245 E HA -0.176 4.179 4.350 0.008 0.000 0.192 245 E C 1.947 178.527 176.600 -0.032 0.000 0.991 245 E CA 1.178 57.564 56.400 -0.024 0.000 0.799 245 E CB -0.162 29.532 29.700 -0.010 0.000 0.748 245 E HN 0.520 nan 8.360 nan 0.000 0.449 246 L N 0.914 122.113 121.223 -0.042 0.000 2.072 246 L HA -0.108 4.237 4.340 0.008 0.000 0.205 246 L C 2.285 179.081 176.870 -0.123 0.000 1.079 246 L CA 1.132 55.936 54.840 -0.060 0.000 0.752 246 L CB -0.579 41.449 42.059 -0.052 0.000 0.906 246 L HN 0.336 nan 8.230 nan 0.000 0.436 247 L N 0.199 121.337 121.223 -0.142 0.000 2.013 247 L HA -0.315 4.030 4.340 0.008 0.000 0.212 247 L C 2.677 179.468 176.870 -0.132 0.000 1.073 247 L CA 1.593 56.326 54.840 -0.178 0.000 0.753 247 L CB -0.580 41.394 42.059 -0.142 0.000 0.890 247 L HN 0.269 nan 8.230 nan 0.000 0.432 248 K N 0.198 120.548 120.400 -0.085 0.000 2.127 248 K HA -0.245 4.079 4.320 0.008 0.000 0.208 248 K C 1.971 178.541 176.600 -0.051 0.000 1.047 248 K CA 1.699 57.952 56.287 -0.058 0.000 0.927 248 K CB -0.079 32.397 32.500 -0.039 0.000 0.716 248 K HN 0.362 nan 8.250 nan 0.000 0.450 249 K N 0.187 120.554 120.400 -0.054 0.000 2.418 249 K HA 0.070 4.395 4.320 0.008 0.000 0.195 249 K C 0.476 177.064 176.600 -0.020 0.000 1.035 249 K CA 0.217 56.490 56.287 -0.024 0.000 1.003 249 K CB 0.215 32.714 32.500 -0.003 0.000 0.793 249 K HN 0.101 nan 8.250 nan 0.000 0.494 250 I N 2.343 122.858 120.570 -0.091 0.000 2.389 250 I HA -0.068 4.107 4.170 0.008 0.000 0.295 250 I C 0.967 177.063 176.117 -0.035 0.000 1.117 250 I CA -0.124 61.111 61.300 -0.108 0.000 1.317 250 I CB 0.984 38.768 38.000 -0.360 0.000 1.431 250 I HN 0.098 nan 8.210 nan 0.000 0.521 251 S N 2.980 118.704 115.700 0.040 0.000 2.359 251 S HA -0.163 4.312 4.470 0.008 0.000 0.224 251 S C 1.198 175.824 174.600 0.043 0.000 1.035 251 S CA 0.773 59.004 58.200 0.052 0.000 1.018 251 S CB -0.125 63.137 63.200 0.104 0.000 0.876 251 S HN 0.742 nan 8.310 nan 0.000 0.448 252 S N 1.223 116.961 115.700 0.063 0.000 2.546 252 S HA -0.021 4.453 4.470 0.008 0.000 0.290 252 S C 1.044 175.658 174.600 0.023 0.000 1.290 252 S CA -0.255 57.981 58.200 0.060 0.000 1.069 252 S CB 0.640 63.904 63.200 0.107 0.000 0.846 252 S HN 0.513 nan 8.310 nan 0.000 0.495 253 E N 3.346 123.560 120.200 0.023 0.000 2.086 253 E HA -0.054 4.301 4.350 0.008 0.000 0.190 253 E C 1.739 178.351 176.600 0.020 0.000 0.975 253 E CA 0.934 57.340 56.400 0.010 0.000 0.813 253 E CB -0.135 29.572 29.700 0.011 0.000 0.768 253 E HN 0.769 nan 8.360 nan 0.000 0.457 254 S N 0.807 116.530 115.700 0.037 0.000 2.368 254 S HA -0.098 4.377 4.470 0.008 0.000 0.224 254 S C 2.093 176.746 174.600 0.089 0.000 1.029 254 S CA 0.904 59.136 58.200 0.054 0.000 0.988 254 S CB -0.180 63.047 63.200 0.045 0.000 0.838 254 S HN 0.439 nan 8.310 nan 0.000 0.462 255 A N 1.740 124.618 122.820 0.096 0.000 1.940 255 A HA -0.132 4.193 4.320 0.008 0.000 0.219 255 A C 2.109 179.720 177.584 0.045 0.000 1.176 255 A CA 1.613 53.739 52.037 0.148 0.000 0.631 255 A CB -0.489 18.639 19.000 0.213 0.000 0.814 255 A HN 0.412 nan 8.150 nan 0.000 0.446 256 R N -0.721 119.753 120.500 -0.043 0.000 2.073 256 R HA -0.114 4.231 4.340 0.008 0.000 0.229 256 R C 2.121 178.389 176.300 -0.053 0.000 1.120 256 R CA 1.549 57.582 56.100 -0.111 0.000 0.967 256 R CB -0.318 29.920 30.300 -0.104 0.000 0.862 256 R HN 0.650 nan 8.270 nan 0.000 0.436 257 N N -0.770 117.932 118.700 0.003 0.000 2.188 257 N HA -0.220 4.525 4.740 0.008 0.000 0.184 257 N C 1.569 177.113 175.510 0.057 0.000 1.018 257 N CA 1.064 54.126 53.050 0.020 0.000 0.858 257 N CB -0.135 38.374 38.487 0.036 0.000 0.989 257 N HN 0.230 nan 8.380 nan 0.000 0.426 258 Y N 1.008 121.304 120.300 -0.007 0.000 2.145 258 Y HA -0.083 4.472 4.550 0.008 0.000 0.286 258 Y C 1.763 177.667 175.900 0.006 0.000 1.145 258 Y CA 1.454 59.561 58.100 0.013 0.000 1.148 258 Y CB -0.409 38.077 38.460 0.043 0.000 0.981 258 Y HN 0.099 nan 8.280 nan 0.000 0.507 259 I N 0.323 120.786 120.570 -0.178 0.000 2.286 259 I HA -0.354 3.821 4.170 0.008 0.000 0.248 259 I C 2.250 178.222 176.117 -0.242 0.000 1.115 259 I CA 1.665 62.805 61.300 -0.266 0.000 1.392 259 I CB -0.469 37.419 38.000 -0.187 0.000 1.065 259 I HN 0.323 nan 8.210 nan 0.000 0.418 260 Q N 0.043 119.742 119.800 -0.168 0.000 2.369 260 Q HA -0.126 4.219 4.340 0.008 0.000 0.206 260 Q C 2.266 178.194 176.000 -0.120 0.000 0.963 260 Q CA 1.472 57.202 55.803 -0.122 0.000 0.894 260 Q CB -0.111 28.578 28.738 -0.083 0.000 0.965 260 Q HN 0.612 nan 8.270 nan 0.000 0.475 261 S N -0.358 115.244 115.700 -0.163 0.000 2.481 261 S HA -0.021 4.453 4.470 0.008 0.000 0.231 261 S C 0.722 175.228 174.600 -0.156 0.000 0.996 261 S CA -0.022 58.098 58.200 -0.134 0.000 0.942 261 S CB 0.065 63.202 63.200 -0.106 0.000 0.768 261 S HN 0.060 nan 8.310 nan 0.000 0.520 262 L N 2.947 124.037 121.223 -0.221 0.000 2.371 262 L HA 0.393 4.737 4.340 0.008 0.000 0.272 262 L C 0.561 177.377 176.870 -0.091 0.000 1.124 262 L CA 0.203 54.942 54.840 -0.169 0.000 0.816 262 L CB 0.436 42.371 42.059 -0.206 0.000 1.129 262 L HN 0.103 nan 8.230 nan 0.000 0.448 263 T N 3.411 117.932 114.554 -0.055 0.000 2.902 263 T HA 0.079 4.434 4.350 0.008 0.000 0.301 263 T C 0.348 175.033 174.700 -0.026 0.000 1.012 263 T CA -0.244 61.837 62.100 -0.032 0.000 1.151 263 T CB -0.006 68.853 68.868 -0.016 0.000 0.946 263 T HN 0.415 nan 8.240 nan 0.000 0.542 264 Q N 2.813 122.600 119.800 -0.022 0.000 2.337 264 Q HA 0.328 4.672 4.340 0.008 0.000 0.270 264 Q C -0.288 175.713 176.000 0.002 0.000 1.002 264 Q CA 0.420 56.216 55.803 -0.013 0.000 0.888 264 Q CB 0.533 29.263 28.738 -0.013 0.000 1.222 264 Q HN 0.562 nan 8.270 nan 0.000 0.400 265 M N 3.736 123.344 119.600 0.014 0.000 2.457 265 M HA 0.455 4.939 4.480 0.008 0.000 0.300 265 M C -2.390 173.935 176.300 0.042 0.000 1.141 265 M CA -2.111 53.206 55.300 0.029 0.000 0.901 265 M CB 2.429 35.051 32.600 0.037 0.000 1.687 265 M HN 0.412 nan 8.290 nan 0.000 0.449 266 P HA 0.194 nan 4.420 nan 0.000 0.279 266 P C -1.287 176.064 177.300 0.085 0.000 1.252 266 P CA -0.568 62.566 63.100 0.056 0.000 0.811 266 P CB 0.821 32.548 31.700 0.046 0.000 1.035 267 K N 2.191 122.653 120.400 0.102 0.000 2.524 267 K HA 0.053 4.377 4.320 0.008 0.000 0.279 267 K C 0.358 177.056 176.600 0.164 0.000 0.993 267 K CA 0.166 56.546 56.287 0.156 0.000 1.030 267 K CB 0.007 32.588 32.500 0.134 0.000 0.891 267 K HN 0.424 nan 8.250 nan 0.000 0.488 268 M N 2.691 122.426 119.600 0.224 0.000 2.202 268 M HA 0.015 4.499 4.480 0.008 0.000 0.316 268 M C 0.660 177.129 176.300 0.281 0.000 1.138 268 M CA -0.316 55.097 55.300 0.189 0.000 1.151 268 M CB 0.438 33.105 32.600 0.111 0.000 1.422 268 M HN 0.575 nan 8.290 nan 0.000 0.471 269 N N 1.053 119.866 118.700 0.189 0.000 2.405 269 N HA 0.040 4.784 4.740 0.008 0.000 0.260 269 N C -0.017 175.667 175.510 0.289 0.000 1.152 269 N CA 0.191 53.364 53.050 0.204 0.000 0.948 269 N CB 0.365 38.915 38.487 0.105 0.000 1.111 269 N HN 0.435 nan 8.380 nan 0.000 0.485 270 F N 2.534 122.521 119.950 0.062 0.000 2.234 270 F HA -0.013 4.519 4.527 0.008 0.000 0.299 270 F C 2.285 178.169 175.800 0.140 0.000 1.087 270 F CA 0.764 58.843 58.000 0.132 0.000 1.340 270 F CB -0.824 38.297 39.000 0.203 0.000 1.031 270 F HN 0.669 nan 8.300 nan 0.000 0.500 271 A N -0.075 122.902 122.820 0.261 0.000 2.019 271 A HA -0.183 4.141 4.320 0.008 0.000 0.219 271 A C 1.948 179.581 177.584 0.081 0.000 1.164 271 A CA 1.776 53.906 52.037 0.154 0.000 0.644 271 A CB -0.589 18.473 19.000 0.103 0.000 0.805 271 A HN 0.318 nan 8.150 nan 0.000 0.449 272 N N -0.691 118.038 118.700 0.048 0.000 2.353 272 N HA 0.052 4.797 4.740 0.008 0.000 0.185 272 N C 1.328 176.774 175.510 -0.107 0.000 1.098 272 N CA 0.879 53.919 53.050 -0.016 0.000 0.872 272 N CB 0.364 38.848 38.487 -0.005 0.000 0.970 272 N HN 0.309 nan 8.380 nan 0.000 0.467 273 V N -0.403 119.392 119.914 -0.200 0.000 2.436 273 V HA 0.090 4.215 4.120 0.008 0.000 0.240 273 V C 0.276 176.004 176.094 -0.611 0.000 1.040 273 V CA 0.858 62.851 62.300 -0.511 0.000 1.052 273 V CB -0.224 31.082 31.823 -0.861 0.000 0.707 273 V HN 0.009 nan 8.190 nan 0.000 0.469 274 F N 1.058 120.951 119.950 -0.095 0.000 2.560 274 F HA 0.468 4.999 4.527 0.008 0.000 0.338 274 F C 0.337 176.114 175.800 -0.039 0.000 1.201 274 F CA -0.748 57.206 58.000 -0.077 0.000 1.291 274 F CB -0.790 38.163 39.000 -0.078 0.000 1.627 274 F HN -0.021 nan 8.300 nan 0.000 0.588 275 I N 1.422 122.017 120.570 0.041 0.000 2.668 275 I HA 0.189 4.363 4.170 0.008 0.000 0.285 275 I C 1.407 177.555 176.117 0.052 0.000 1.168 275 I CA 0.811 62.131 61.300 0.032 0.000 1.424 275 I CB 0.075 38.071 38.000 -0.006 0.000 1.377 275 I HN 0.743 nan 8.210 nan 0.000 0.560 276 G N 4.126 112.957 108.800 0.051 0.000 2.199 276 G HA2 -0.227 3.737 3.960 0.008 0.000 0.254 276 G HA3 -0.227 3.737 3.960 0.008 0.000 0.254 276 G C 0.418 175.350 174.900 0.054 0.000 0.982 276 G CA -0.054 45.073 45.100 0.046 0.000 0.632 276 G HN 0.997 nan 8.290 nan 0.000 0.529 277 A N 0.090 122.951 122.820 0.068 0.000 2.407 277 A HA 0.548 4.872 4.320 0.008 0.000 0.248 277 A C 0.775 178.377 177.584 0.029 0.000 1.082 277 A CA 0.387 52.453 52.037 0.048 0.000 0.785 277 A CB 0.222 19.244 19.000 0.037 0.000 1.020 277 A HN 0.812 nan 8.150 nan 0.000 0.489 278 N N 1.844 120.562 118.700 0.029 0.000 2.294 278 N HA -0.026 4.718 4.740 0.008 0.000 0.263 278 N C -1.723 173.776 175.510 -0.018 0.000 1.281 278 N CA -1.063 52.009 53.050 0.037 0.000 0.846 278 N CB 0.673 39.234 38.487 0.124 0.000 1.061 278 N HN 0.217 nan 8.380 nan 0.000 0.478 279 P HA -0.140 nan 4.420 nan 0.000 0.217 279 P C 1.373 178.657 177.300 -0.026 0.000 1.148 279 P CA 0.668 63.768 63.100 -0.001 0.000 0.828 279 P CB 0.305 32.015 31.700 0.018 0.000 0.783 280 L N -0.816 120.400 121.223 -0.011 0.000 2.093 280 L HA -0.078 4.267 4.340 0.008 0.000 0.208 280 L C 2.383 179.078 176.870 -0.291 0.000 1.085 280 L CA 1.691 56.539 54.840 0.013 0.000 0.755 280 L CB -2.017 40.141 42.059 0.165 0.000 0.904 280 L HN -0.075 nan 8.230 nan 0.000 0.435 281 A N -0.985 121.478 122.820 -0.594 0.000 1.898 281 A HA -0.121 4.203 4.320 0.008 0.000 0.216 281 A C 2.392 179.674 177.584 -0.503 0.000 1.181 281 A CA 1.720 53.182 52.037 -0.959 0.000 0.620 281 A CB -0.770 17.734 19.000 -0.827 0.000 0.819 281 A HN 0.201 nan 8.150 nan 0.000 0.442 282 V N 0.448 120.202 119.914 -0.268 0.000 2.295 282 V HA -0.270 3.855 4.120 0.008 0.000 0.246 282 V C 2.306 178.339 176.094 -0.102 0.000 1.049 282 V CA 2.474 64.713 62.300 -0.103 0.000 1.024 282 V CB -0.898 30.951 31.823 0.043 0.000 0.648 282 V HN 0.733 nan 8.190 nan 0.000 0.447 283 D N -0.233 120.105 120.400 -0.104 0.000 2.123 283 D HA -0.211 4.434 4.640 0.008 0.000 0.196 283 D C 1.971 178.175 176.300 -0.159 0.000 0.992 283 D CA 1.316 55.274 54.000 -0.069 0.000 0.833 283 D CB -0.103 40.734 40.800 0.062 0.000 0.954 283 D HN 0.280 nan 8.370 nan 0.000 0.455 284 L N 0.138 121.143 121.223 -0.363 0.000 2.056 284 L HA -0.027 4.318 4.340 0.008 0.000 0.207 284 L C 2.071 178.780 176.870 -0.270 0.000 1.078 284 L CA 1.397 55.927 54.840 -0.516 0.000 0.749 284 L CB -0.516 41.104 42.059 -0.732 0.000 0.901 284 L HN 0.208 nan 8.230 nan 0.000 0.433 285 L N -0.652 120.428 121.223 -0.237 0.000 2.042 285 L HA -0.247 4.098 4.340 0.008 0.000 0.210 285 L C 2.494 179.358 176.870 -0.011 0.000 1.076 285 L CA 1.571 56.346 54.840 -0.109 0.000 0.749 285 L CB -0.582 41.402 42.059 -0.125 0.000 0.893 285 L HN 0.364 nan 8.230 nan 0.000 0.432 286 E N -0.075 120.012 120.200 -0.188 0.000 2.204 286 E HA -0.224 4.130 4.350 0.008 0.000 0.195 286 E C 1.999 178.491 176.600 -0.181 0.000 0.990 286 E CA 0.995 57.135 56.400 -0.434 0.000 0.821 286 E CB 0.062 29.439 29.700 -0.539 0.000 0.750 286 E HN 0.468 nan 8.360 nan 0.000 0.477 287 K N -0.391 119.946 120.400 -0.104 0.000 2.314 287 K HA 0.102 4.427 4.320 0.008 0.000 0.198 287 K C 1.900 178.512 176.600 0.020 0.000 1.045 287 K CA 0.483 56.753 56.287 -0.029 0.000 0.988 287 K CB 0.248 32.740 32.500 -0.014 0.000 0.783 287 K HN 0.096 nan 8.250 nan 0.000 0.484 288 M N 0.020 119.622 119.600 0.002 0.000 2.429 288 M HA 0.020 4.505 4.480 0.008 0.000 0.265 288 M C 0.177 176.519 176.300 0.070 0.000 1.120 288 M CA 0.608 55.932 55.300 0.040 0.000 1.173 288 M CB 0.275 32.867 32.600 -0.012 0.000 1.343 288 M HN -0.051 nan 8.290 nan 0.000 0.464 289 L N 1.974 123.210 121.223 0.022 0.000 2.583 289 L HA 0.243 4.588 4.340 0.008 0.000 0.239 289 L C -0.547 176.500 176.870 0.296 0.000 1.347 289 L CA -0.110 54.710 54.840 -0.035 0.000 1.246 289 L CB -0.822 41.227 42.059 -0.017 0.000 1.496 289 L HN -0.092 nan 8.230 nan 0.000 0.413 290 V N 1.176 121.329 119.914 0.399 0.000 2.417 290 V HA 0.176 4.300 4.120 0.008 0.000 0.291 290 V C 1.179 177.538 176.094 0.442 0.000 1.024 290 V CA -0.562 61.943 62.300 0.343 0.000 0.861 290 V CB 2.347 34.291 31.823 0.202 0.000 0.985 290 V HN 0.363 nan 8.190 nan 0.000 0.436 291 L N 2.889 124.322 121.223 0.350 0.000 2.017 291 L HA 0.010 4.355 4.340 0.008 0.000 0.208 291 L C 1.284 178.272 176.870 0.198 0.000 1.073 291 L CA 1.671 56.662 54.840 0.253 0.000 0.745 291 L CB -0.167 42.027 42.059 0.226 0.000 0.894 291 L HN 0.759 nan 8.230 nan 0.000 0.432 292 D N -1.288 119.215 120.400 0.171 0.000 2.338 292 D HA -0.004 4.640 4.640 0.008 0.000 0.255 292 D C 1.390 177.776 176.300 0.142 0.000 1.237 292 D CA 0.698 54.780 54.000 0.137 0.000 0.883 292 D CB 1.151 42.009 40.800 0.095 0.000 1.087 292 D HN 0.328 nan 8.370 nan 0.000 0.485 293 S N 2.740 118.523 115.700 0.139 0.000 2.419 293 S HA -0.182 4.293 4.470 0.008 0.000 0.233 293 S C 1.230 175.896 174.600 0.111 0.000 1.016 293 S CA 0.616 58.898 58.200 0.136 0.000 0.974 293 S CB 0.062 63.337 63.200 0.125 0.000 0.786 293 S HN 0.428 nan 8.310 nan 0.000 0.492 294 D N 1.939 122.394 120.400 0.091 0.000 2.218 294 D HA -0.016 4.628 4.640 0.008 0.000 0.204 294 D C 1.621 177.964 176.300 0.071 0.000 0.976 294 D CA 1.062 55.104 54.000 0.069 0.000 0.853 294 D CB -0.113 40.719 40.800 0.053 0.000 0.939 294 D HN 0.581 nan 8.370 nan 0.000 0.481 295 K N -0.098 120.353 120.400 0.085 0.000 2.358 295 K HA 0.154 4.478 4.320 0.008 0.000 0.197 295 K C 0.557 177.214 176.600 0.095 0.000 1.025 295 K CA -0.239 56.096 56.287 0.081 0.000 1.104 295 K CB 0.894 33.439 32.500 0.075 0.000 0.855 295 K HN -0.044 nan 8.250 nan 0.000 0.531 296 R N 1.400 121.972 120.500 0.119 0.000 2.543 296 R HA 0.155 4.499 4.340 0.008 0.000 0.277 296 R C 0.261 176.627 176.300 0.110 0.000 1.074 296 R CA -0.213 55.968 56.100 0.135 0.000 1.076 296 R CB 0.575 30.982 30.300 0.178 0.000 0.993 296 R HN 0.099 nan 8.270 nan 0.000 0.459 297 I N 2.081 122.712 120.570 0.102 0.000 2.752 297 I HA -0.088 4.087 4.170 0.008 0.000 0.287 297 I C 0.794 176.977 176.117 0.110 0.000 1.188 297 I CA 0.565 61.923 61.300 0.098 0.000 1.427 297 I CB 0.759 38.813 38.000 0.090 0.000 1.365 297 I HN 0.726 nan 8.210 nan 0.000 0.585 298 T N 3.695 118.313 114.554 0.107 0.000 2.847 298 T HA 0.468 4.822 4.350 0.008 0.000 0.279 298 T C 1.068 175.841 174.700 0.121 0.000 0.984 298 T CA -0.189 61.984 62.100 0.121 0.000 0.988 298 T CB 1.579 70.510 68.868 0.106 0.000 1.040 298 T HN 0.701 nan 8.240 nan 0.000 0.528 299 A N 0.896 123.798 122.820 0.137 0.000 1.902 299 A HA 0.173 4.497 4.320 0.008 0.000 0.217 299 A C 2.645 180.258 177.584 0.048 0.000 1.181 299 A CA 1.901 53.977 52.037 0.064 0.000 0.623 299 A CB -1.590 17.411 19.000 0.001 0.000 0.818 299 A HN 1.255 nan 8.150 nan 0.000 0.443 300 A N -0.832 122.031 122.820 0.071 0.000 1.902 300 A HA -0.205 4.120 4.320 0.008 0.000 0.217 300 A C 2.118 179.751 177.584 0.082 0.000 1.181 300 A CA 1.762 53.843 52.037 0.073 0.000 0.623 300 A CB -0.547 18.501 19.000 0.081 0.000 0.818 300 A HN 0.640 nan 8.150 nan 0.000 0.443 301 Q N -0.634 119.220 119.800 0.091 0.000 2.079 301 Q HA -0.038 4.307 4.340 0.008 0.000 0.200 301 Q C 2.387 178.466 176.000 0.131 0.000 0.974 301 Q CA 1.493 57.356 55.803 0.101 0.000 0.840 301 Q CB -0.392 28.406 28.738 0.101 0.000 0.898 301 Q HN 0.676 nan 8.270 nan 0.000 0.430 302 A N 0.643 123.549 122.820 0.143 0.000 1.933 302 A HA -0.140 4.185 4.320 0.008 0.000 0.218 302 A C 2.013 179.772 177.584 0.293 0.000 1.175 302 A CA 0.978 53.151 52.037 0.227 0.000 0.628 302 A CB -0.645 18.469 19.000 0.191 0.000 0.814 302 A HN 0.316 nan 8.150 nan 0.000 0.444 303 L N -1.027 120.261 121.223 0.108 0.000 2.187 303 L HA -0.188 4.156 4.340 0.008 0.000 0.213 303 L C 2.626 179.408 176.870 -0.148 0.000 1.100 303 L CA 0.984 55.849 54.840 0.041 0.000 0.765 303 L CB -0.302 41.781 42.059 0.040 0.000 0.904 303 L HN 0.446 nan 8.230 nan 0.000 0.437 304 A N -2.159 120.570 122.820 -0.151 0.000 2.275 304 A HA -0.012 4.312 4.320 0.008 0.000 0.212 304 A C 0.599 178.184 177.584 0.001 0.000 1.201 304 A CA -0.206 51.658 52.037 -0.288 0.000 0.843 304 A CB -0.650 18.296 19.000 -0.091 0.000 0.873 304 A HN 0.371 nan 8.150 nan 0.000 0.492 305 H N -0.755 118.373 119.070 0.096 0.000 2.815 305 H HA 0.371 4.932 4.556 0.008 0.000 0.350 305 H C 1.430 176.814 175.328 0.094 0.000 1.080 305 H CA 0.448 56.563 56.048 0.111 0.000 1.433 305 H CB 1.084 30.934 29.762 0.148 0.000 1.432 305 H HN 0.156 nan 8.280 nan 0.000 0.592 306 A N 4.461 127.131 122.820 -0.249 0.000 2.076 306 A HA -0.236 4.088 4.320 0.008 0.000 0.220 306 A C 1.888 179.516 177.584 0.073 0.000 1.160 306 A CA 1.391 53.384 52.037 -0.073 0.000 0.653 306 A CB -0.977 17.930 19.000 -0.155 0.000 0.801 306 A HN 0.892 nan 8.150 nan 0.000 0.455 307 Y N -0.382 119.931 120.300 0.021 0.000 2.256 307 Y HA -0.186 4.369 4.550 0.008 0.000 0.288 307 Y C 0.895 176.622 175.900 -0.288 0.000 1.155 307 Y CA 1.255 59.221 58.100 -0.223 0.000 1.203 307 Y CB -0.340 37.810 38.460 -0.517 0.000 0.980 307 Y HN 0.322 nan 8.280 nan 0.000 0.530 308 F N -1.018 119.031 119.950 0.165 0.000 2.639 308 F HA 0.390 4.921 4.527 0.008 0.000 0.300 308 F C 1.937 177.772 175.800 0.059 0.000 1.109 308 F CA 0.086 58.144 58.000 0.097 0.000 1.335 308 F CB -0.933 38.208 39.000 0.235 0.000 1.014 308 F HN 0.048 nan 8.300 nan 0.000 0.537 309 A N 0.101 122.996 122.820 0.125 0.000 1.986 309 A HA -0.285 4.040 4.320 0.008 0.000 0.220 309 A C 2.283 179.852 177.584 -0.024 0.000 1.171 309 A CA 1.974 54.058 52.037 0.077 0.000 0.640 309 A CB -0.640 18.373 19.000 0.022 0.000 0.811 309 A HN 0.497 nan 8.150 nan 0.000 0.451 310 Q N -2.358 117.351 119.800 -0.152 0.000 2.224 310 Q HA -0.160 4.184 4.340 0.008 0.000 0.203 310 Q C 1.132 176.764 176.000 -0.612 0.000 0.970 310 Q CA 1.681 57.229 55.803 -0.425 0.000 0.865 310 Q CB -0.107 28.257 28.738 -0.623 0.000 0.922 310 Q HN 0.789 nan 8.270 nan 0.000 0.445 311 Y N -1.764 118.437 120.300 -0.166 0.000 2.467 311 Y HA 0.175 4.729 4.550 0.008 0.000 0.259 311 Y C 0.532 176.185 175.900 -0.412 0.000 1.084 311 Y CA -0.391 57.468 58.100 -0.402 0.000 1.275 311 Y CB 0.133 38.140 38.460 -0.754 0.000 1.208 311 Y HN 0.131 nan 8.280 nan 0.000 0.511 312 H N 1.985 120.981 119.070 -0.123 0.000 3.046 312 H HA 0.048 4.609 4.556 0.008 0.000 0.303 312 H C -0.928 174.451 175.328 0.085 0.000 1.002 312 H CA 0.611 56.708 56.048 0.081 0.000 1.460 312 H CB 0.502 30.374 29.762 0.183 0.000 1.493 312 H HN 0.148 nan 8.280 nan 0.000 0.559 313 D N 7.769 128.065 120.400 -0.174 0.000 2.386 313 D HA 0.150 4.795 4.640 0.008 0.000 0.247 313 D C -2.046 174.131 176.300 -0.206 0.000 1.336 313 D CA -2.135 51.734 54.000 -0.219 0.000 0.976 313 D CB 1.735 42.516 40.800 -0.032 0.000 1.257 313 D HN 0.310 nan 8.370 nan 0.000 0.570 314 P HA 0.003 nan 4.420 nan 0.000 0.230 314 P C 0.317 177.619 177.300 0.004 0.000 1.158 314 P CA 0.544 63.592 63.100 -0.088 0.000 0.769 314 P CB 0.556 32.226 31.700 -0.049 0.000 0.807 315 D N -0.568 119.824 120.400 -0.014 0.000 2.340 315 D HA -0.026 4.619 4.640 0.008 0.000 0.220 315 D C 0.338 176.656 176.300 0.031 0.000 1.039 315 D CA 0.753 54.761 54.000 0.014 0.000 0.866 315 D CB 0.031 40.833 40.800 0.002 0.000 0.913 315 D HN 0.156 nan 8.370 nan 0.000 0.523 316 D N 0.552 120.979 120.400 0.046 0.000 2.895 316 D HA 0.078 4.723 4.640 0.008 0.000 0.350 316 D C -0.668 175.694 176.300 0.103 0.000 1.389 316 D CA -0.130 53.908 54.000 0.063 0.000 0.812 316 D CB 0.047 40.883 40.800 0.060 0.000 1.164 316 D HN -0.090 nan 8.370 nan 0.000 0.455 317 E N 1.519 121.790 120.200 0.118 0.000 3.651 317 E HA 0.227 4.582 4.350 0.008 0.000 0.220 317 E C -2.373 174.326 176.600 0.165 0.000 1.222 317 E CA -1.510 54.980 56.400 0.150 0.000 1.114 317 E CB 1.522 31.322 29.700 0.166 0.000 1.278 317 E HN 0.231 nan 8.360 nan 0.000 0.412 318 P HA 0.061 nan 4.420 nan 0.000 0.274 318 P C 0.083 177.549 177.300 0.278 0.000 1.237 318 P CA -0.352 62.875 63.100 0.212 0.000 0.793 318 P CB 1.095 32.917 31.700 0.203 0.000 0.977 319 V N -2.030 118.001 119.914 0.194 0.000 3.211 319 V HA 0.861 4.985 4.120 0.008 0.000 0.319 319 V C 0.051 176.168 176.094 0.037 0.000 1.096 319 V CA -1.246 61.112 62.300 0.097 0.000 1.029 319 V CB 0.679 32.524 31.823 0.037 0.000 1.137 319 V HN 0.721 nan 8.190 nan 0.000 0.453 320 A N 0.559 123.206 122.820 -0.289 0.000 2.293 320 A HA 0.576 4.900 4.320 0.008 0.000 0.302 320 A C -0.110 177.441 177.584 -0.056 0.000 1.119 320 A CA -0.541 51.255 52.037 -0.401 0.000 0.823 320 A CB 0.035 18.547 19.000 -0.813 0.000 1.097 320 A HN 0.952 nan 8.150 nan 0.000 0.491 321 D N 1.391 121.806 120.400 0.025 0.000 2.400 321 D HA 0.281 4.926 4.640 0.008 0.000 0.238 321 D C -2.260 174.182 176.300 0.236 0.000 1.157 321 D CA -0.470 53.593 54.000 0.104 0.000 0.889 321 D CB -0.027 40.816 40.800 0.072 0.000 1.199 321 D HN 0.211 nan 8.370 nan 0.000 0.436 322 P HA -0.024 nan 4.420 nan 0.000 0.265 322 P C -0.802 176.635 177.300 0.227 0.000 1.193 322 P CA 0.205 63.400 63.100 0.159 0.000 0.765 322 P CB 0.084 31.843 31.700 0.097 0.000 0.823 323 Y N 3.019 123.260 120.300 -0.098 0.000 2.356 323 Y HA 0.294 4.849 4.550 0.008 0.000 0.334 323 Y C -0.340 175.489 175.900 -0.118 0.000 0.958 323 Y CA -1.421 56.482 58.100 -0.328 0.000 1.196 323 Y CB 0.664 38.729 38.460 -0.660 0.000 1.137 323 Y HN 0.249 nan 8.280 nan 0.000 0.485 324 D N 5.221 125.404 120.400 -0.362 0.000 2.352 324 D HA 0.084 4.729 4.640 0.008 0.000 0.245 324 D C -0.180 175.842 176.300 -0.462 0.000 1.224 324 D CA 0.372 54.200 54.000 -0.288 0.000 0.879 324 D CB 0.908 41.662 40.800 -0.076 0.000 1.057 324 D HN 0.831 nan 8.370 nan 0.000 0.491 325 Q N 1.652 121.179 119.800 -0.455 0.000 2.188 325 Q HA 0.024 4.368 4.340 0.008 0.000 0.212 325 Q C 1.635 177.421 176.000 -0.357 0.000 0.846 325 Q CA -0.177 55.337 55.803 -0.482 0.000 0.989 325 Q CB 0.487 28.952 28.738 -0.454 0.000 1.114 325 Q HN 0.542 nan 8.270 nan 0.000 0.488 326 S N 0.282 115.907 115.700 -0.126 0.000 2.419 326 S HA -0.205 4.270 4.470 0.008 0.000 0.235 326 S C 1.711 176.316 174.600 0.010 0.000 1.019 326 S CA 0.928 59.094 58.200 -0.055 0.000 0.982 326 S CB -0.684 62.519 63.200 0.006 0.000 0.789 326 S HN 0.605 nan 8.310 nan 0.000 0.490 327 F N 2.198 122.210 119.950 0.103 0.000 2.269 327 F HA 0.115 4.646 4.527 0.008 0.000 0.301 327 F C 2.038 178.008 175.800 0.282 0.000 1.082 327 F CA 1.023 59.178 58.000 0.257 0.000 1.360 327 F CB -0.688 38.595 39.000 0.471 0.000 1.041 327 F HN 0.064 nan 8.300 nan 0.000 0.512 328 E N 0.741 120.537 120.200 -0.673 0.000 2.204 328 E HA -0.121 4.233 4.350 0.008 0.000 0.195 328 E C 1.800 178.342 176.600 -0.097 0.000 0.990 328 E CA 1.250 57.376 56.400 -0.455 0.000 0.821 328 E CB -0.360 29.014 29.700 -0.544 0.000 0.750 328 E HN 0.483 nan 8.360 nan 0.000 0.477 329 S N 0.308 115.980 115.700 -0.047 0.000 2.597 329 S HA 0.077 4.552 4.470 0.008 0.000 0.224 329 S C 0.666 175.312 174.600 0.076 0.000 0.955 329 S CA -0.298 57.909 58.200 0.011 0.000 0.933 329 S CB 0.301 63.491 63.200 -0.016 0.000 0.788 329 S HN 0.120 nan 8.310 nan 0.000 0.488 330 R N 1.855 122.453 120.500 0.165 0.000 2.460 330 R HA 0.317 4.661 4.340 0.008 0.000 0.303 330 R C -1.841 174.610 176.300 0.252 0.000 0.968 330 R CA -0.468 55.730 56.100 0.165 0.000 0.889 330 R CB 0.641 31.026 30.300 0.143 0.000 1.123 330 R HN -0.096 nan 8.270 nan 0.000 0.455 331 D N 5.677 126.154 120.400 0.129 0.000 2.392 331 D HA 0.318 4.963 4.640 0.008 0.000 0.228 331 D C -0.433 175.871 176.300 0.006 0.000 1.074 331 D CA -0.090 54.004 54.000 0.156 0.000 0.838 331 D CB 1.314 42.178 40.800 0.106 0.000 1.067 331 D HN 0.387 nan 8.370 nan 0.000 0.511 332 L N 1.020 122.217 121.223 -0.043 0.000 2.283 332 L HA 0.524 4.868 4.340 0.008 0.000 0.259 332 L C 0.141 176.927 176.870 -0.140 0.000 1.027 332 L CA -1.137 53.477 54.840 -0.377 0.000 0.828 332 L CB 1.607 42.966 42.059 -1.165 0.000 1.380 332 L HN 0.031 nan 8.230 nan 0.000 0.425 333 L N 0.926 122.054 121.223 -0.158 0.000 2.456 333 L HA 0.268 4.613 4.340 0.008 0.000 0.257 333 L C 1.374 178.289 176.870 0.074 0.000 1.162 333 L CA -0.311 54.525 54.840 -0.006 0.000 0.808 333 L CB 0.827 42.863 42.059 -0.038 0.000 1.136 333 L HN 0.578 nan 8.230 nan 0.000 0.466 334 I N 0.489 121.155 120.570 0.160 0.000 2.113 334 I HA -0.340 3.835 4.170 0.008 0.000 0.242 334 I C 1.699 177.878 176.117 0.104 0.000 1.064 334 I CA 1.536 62.962 61.300 0.210 0.000 1.320 334 I CB -0.204 37.882 38.000 0.143 0.000 1.028 334 I HN 0.759 nan 8.210 nan 0.000 0.406 335 D N 0.434 120.836 120.400 0.004 0.000 2.218 335 D HA -0.155 4.489 4.640 0.008 0.000 0.204 335 D C 2.111 178.358 176.300 -0.089 0.000 0.976 335 D CA 1.043 55.005 54.000 -0.064 0.000 0.853 335 D CB -0.147 40.613 40.800 -0.067 0.000 0.939 335 D HN 0.468 nan 8.370 nan 0.000 0.481 336 E N -0.636 119.490 120.200 -0.124 0.000 2.072 336 E HA -0.114 4.240 4.350 0.008 0.000 0.190 336 E C 2.040 178.499 176.600 -0.235 0.000 0.982 336 E CA 0.537 56.801 56.400 -0.226 0.000 0.803 336 E CB -0.156 29.336 29.700 -0.345 0.000 0.755 336 E HN 0.408 nan 8.360 nan 0.000 0.453 337 W N 1.609 122.853 121.300 -0.093 0.000 2.374 337 W HA -0.118 4.546 4.660 0.008 0.000 0.288 337 W C 2.443 178.932 176.519 -0.049 0.000 1.218 337 W CA 0.577 57.858 57.345 -0.106 0.000 1.245 337 W CB 0.097 29.569 29.460 0.021 0.000 1.126 337 W HN -0.002 nan 8.180 nan 0.000 0.545 338 K N 0.151 120.604 120.400 0.087 0.000 2.057 338 K HA -0.189 4.136 4.320 0.008 0.000 0.206 338 K C 2.375 178.984 176.600 0.015 0.000 1.050 338 K CA 1.629 57.769 56.287 -0.245 0.000 0.935 338 K CB -0.439 31.709 32.500 -0.585 0.000 0.715 338 K HN -0.023 nan 8.250 nan 0.000 0.439 339 S N 0.210 115.905 115.700 -0.009 0.000 2.383 339 S HA -0.090 4.385 4.470 0.008 0.000 0.227 339 S C 1.875 176.523 174.600 0.080 0.000 1.026 339 S CA 0.707 58.925 58.200 0.030 0.000 0.981 339 S CB -0.186 62.992 63.200 -0.037 0.000 0.818 339 S HN 0.215 nan 8.310 nan 0.000 0.472 340 L N 1.815 123.045 121.223 0.012 0.000 2.012 340 L HA -0.062 4.283 4.340 0.008 0.000 0.210 340 L C 2.753 179.781 176.870 0.263 0.000 1.073 340 L CA 2.134 56.980 54.840 0.010 0.000 0.748 340 L CB -1.864 39.965 42.059 -0.382 0.000 0.891 340 L HN 0.344 nan 8.230 nan 0.000 0.431 341 T N -1.853 112.937 114.554 0.393 0.000 2.708 341 T HA -0.264 4.091 4.350 0.008 0.000 0.266 341 T C 1.772 176.691 174.700 0.364 0.000 1.037 341 T CA 1.556 63.988 62.100 0.555 0.000 1.146 341 T CB -0.522 68.798 68.868 0.753 0.000 0.865 341 T HN 0.257 nan 8.240 nan 0.000 0.435 342 Y N 2.465 122.816 120.300 0.085 0.000 2.128 342 Y HA -0.216 4.338 4.550 0.007 0.000 0.284 342 Y C 2.112 177.913 175.900 -0.164 0.000 1.154 342 Y CA 1.501 59.371 58.100 -0.383 0.000 1.149 342 Y CB -0.590 37.546 38.460 -0.541 0.000 0.976 342 Y HN 0.148 nan 8.280 nan 0.000 0.505 343 D N -0.027 120.362 120.400 -0.017 0.000 2.158 343 D HA -0.182 4.463 4.640 0.008 0.000 0.197 343 D C 2.016 178.304 176.300 -0.020 0.000 0.995 343 D CA 1.619 55.594 54.000 -0.041 0.000 0.846 343 D CB -0.143 40.689 40.800 0.053 0.000 0.941 343 D HN 0.502 nan 8.370 nan 0.000 0.456 344 E N 0.278 120.520 120.200 0.070 0.000 2.107 344 E HA -0.065 4.289 4.350 0.008 0.000 0.191 344 E C 2.478 179.116 176.600 0.063 0.000 0.982 344 E CA 0.184 56.640 56.400 0.093 0.000 0.809 344 E CB -0.129 29.649 29.700 0.130 0.000 0.756 344 E HN 0.175 nan 8.360 nan 0.000 0.459 345 V N 1.496 121.409 119.914 -0.002 0.000 2.261 345 V HA -0.256 3.868 4.120 0.008 0.000 0.246 345 V C 2.385 178.453 176.094 -0.045 0.000 1.047 345 V CA 1.512 63.796 62.300 -0.027 0.000 1.015 345 V CB -0.438 31.336 31.823 -0.080 0.000 0.642 345 V HN 0.131 nan 8.190 nan 0.000 0.446 346 I N 1.152 121.588 120.570 -0.223 0.000 2.361 346 I HA -0.184 3.991 4.170 0.008 0.000 0.251 346 I C 2.391 178.487 176.117 -0.036 0.000 1.133 346 I CA 1.942 63.128 61.300 -0.190 0.000 1.413 346 I CB -0.447 37.335 38.000 -0.363 0.000 1.073 346 I HN 0.451 nan 8.210 nan 0.000 0.424 347 S N -0.616 115.083 115.700 -0.000 0.000 2.575 347 S HA 0.050 4.524 4.470 0.008 0.000 0.215 347 S C 0.807 175.451 174.600 0.074 0.000 0.966 347 S CA -0.482 57.736 58.200 0.030 0.000 0.911 347 S CB -0.818 62.397 63.200 0.024 0.000 0.780 347 S HN 0.213 nan 8.310 nan 0.000 0.514 348 F N 2.918 122.865 119.950 -0.005 0.000 2.608 348 F HA 0.389 4.921 4.527 0.008 0.000 0.380 348 F C -0.372 175.439 175.800 0.019 0.000 1.083 348 F CA -0.207 57.802 58.000 0.015 0.000 1.266 348 F CB 0.590 39.609 39.000 0.031 0.000 1.076 348 F HN -0.065 nan 8.300 nan 0.000 0.574 349 V N 8.220 127.599 119.914 -0.892 0.000 2.444 349 V HA 0.329 4.454 4.120 0.008 0.000 0.294 349 V C -2.026 173.435 176.094 -1.055 0.000 1.022 349 V CA -1.808 60.079 62.300 -0.689 0.000 0.850 349 V CB 1.439 33.065 31.823 -0.329 0.000 0.992 349 V HN 0.678 nan 8.190 nan 0.000 0.426 350 P HA 0.231 nan 4.420 nan 0.000 0.269 350 P C -2.467 174.733 177.300 -0.166 0.000 1.209 350 P CA -0.843 62.107 63.100 -0.250 0.000 0.776 350 P CB -0.205 31.516 31.700 0.034 0.000 0.876 351 P HA 0.275 nan 4.420 nan 0.000 0.274 351 P C -2.389 174.900 177.300 -0.018 0.000 1.237 351 P CA -1.290 61.791 63.100 -0.031 0.000 0.793 351 P CB -0.980 30.734 31.700 0.024 0.000 0.977 352 P HA 0.008 nan 4.420 nan 0.000 0.269 352 P C 1.377 178.678 177.300 0.002 0.000 1.211 352 P CA -0.202 62.890 63.100 -0.013 0.000 0.781 352 P CB 0.275 31.966 31.700 -0.014 0.000 0.877 353 L N 0.373 121.596 121.223 -0.000 0.000 1.932 353 L HA -0.086 4.259 4.340 0.008 0.000 0.217 353 L C 0.966 177.845 176.870 0.016 0.000 1.077 353 L CA 1.943 56.786 54.840 0.006 0.000 0.765 353 L CB -1.033 41.025 42.059 -0.002 0.000 0.888 353 L HN 0.478 nan 8.230 nan 0.000 0.433 354 D N 0.102 120.508 120.400 0.010 0.000 2.277 354 D HA 0.477 5.121 4.640 0.008 0.000 0.249 354 D C 0.071 176.376 176.300 0.007 0.000 1.134 354 D CA 0.588 54.595 54.000 0.012 0.000 0.863 354 D CB 1.253 42.057 40.800 0.007 0.000 1.143 354 D HN 0.371 nan 8.370 nan 0.000 0.458 355 Q N 0.000 119.805 119.800 0.008 0.000 2.315 355 Q HA 0.000 4.345 4.340 0.008 0.000 0.214 355 Q CA 0.000 nan 55.803 nan 0.000 1.022 355 Q CB 0.000 nan 28.738 nan 0.000 1.108 355 Q HN 0.000 nan 8.270 nan 0.000 0.481