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 1pfr_1_A DATA FIRST_RESID 1 DATA SEQUENCE AYTTFSQTKN DQLKEPMFFG QPVNVARYDQ QKYDIFEKLI EKQLSFFWRP DATA SEQUENCE EEVDVSRDRI DYQALPEHEK HIFISNLKYQ TLLDSIQGRS PNVALLPLIS DATA SEQUENCE IPELETWVET WAFSETIHSR SYTHIIRNIV NDPSVVFDDI VTNEQIQKRA DATA SEQUENCE EGISSYYDEL IEMTSYWHLL GEGTHTVNGK TVTVSLRELK KKLYLCLMSV DATA SEQUENCE NALEAIRFYV AFACSFAFAE RELMEGNAKI IRLIARDEAL HLTGTQHMLN DATA SEQUENCE LLRSGADDPE MAEIAEECKQ ECYDLFVQAA QQEKDWADYL FRDGSMIGLN DATA SEQUENCE KDILCQYVEY ITNIRMQAVG LDLPFQTRSN PIPWINTWLV 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.433 177.584 -0.252 0.000 1.274 1 A CA 0.000 51.941 52.037 -0.160 0.000 0.836 1 A CB 0.000 18.933 19.000 -0.111 0.000 0.831 2 Y N 1.262 121.231 120.300 -0.552 0.000 2.359 2 Y HA 0.592 5.145 4.550 0.005 0.000 0.330 2 Y C 0.675 176.428 175.900 -0.246 0.000 1.143 2 Y CA 1.330 59.102 58.100 -0.548 0.000 1.318 2 Y CB 1.150 39.151 38.460 -0.765 0.000 1.234 2 Y HN 0.917 nan 8.280 nan 0.000 0.522 3 T N 3.439 117.379 114.554 -1.024 0.000 2.886 3 T HA 0.214 4.567 4.350 0.006 0.000 0.292 3 T C 0.651 174.877 174.700 -0.791 0.000 1.012 3 T CA -0.052 61.660 62.100 -0.647 0.000 0.982 3 T CB 0.891 69.560 68.868 -0.331 0.000 1.018 3 T HN 0.795 nan 8.240 nan 0.000 0.451 4 T N 1.624 115.957 114.554 -0.369 0.000 3.163 4 T HA 0.198 4.551 4.350 0.006 0.000 0.260 4 T C 0.181 174.890 174.700 0.015 0.000 1.156 4 T CA 0.255 62.276 62.100 -0.131 0.000 1.072 4 T CB -0.434 68.459 68.868 0.042 0.000 0.937 4 T HN 0.484 nan 8.240 nan 0.000 0.528 5 F N 2.690 122.529 119.950 -0.185 0.000 3.282 5 F HA 0.341 4.872 4.527 0.007 0.000 0.398 5 F C -0.152 175.573 175.800 -0.125 0.000 1.205 5 F CA -1.253 56.673 58.000 -0.123 0.000 1.273 5 F CB 0.561 39.513 39.000 -0.081 0.000 2.153 5 F HN 0.165 nan 8.300 nan 0.000 0.680 6 S N 2.432 117.922 115.700 -0.349 0.000 2.563 6 S HA -0.057 4.416 4.470 0.006 0.000 0.294 6 S C 0.839 175.314 174.600 -0.207 0.000 1.279 6 S CA -0.340 57.709 58.200 -0.251 0.000 1.069 6 S CB 1.326 64.373 63.200 -0.254 0.000 0.828 6 S HN 0.756 nan 8.310 nan 0.000 0.497 7 Q N 2.149 121.917 119.800 -0.054 0.000 2.322 7 Q HA 0.051 4.394 4.340 0.006 0.000 0.203 7 Q C -0.483 175.506 176.000 -0.019 0.000 0.923 7 Q CA 0.262 56.076 55.803 0.018 0.000 0.949 7 Q CB -0.217 28.549 28.738 0.047 0.000 1.039 7 Q HN 0.765 nan 8.270 nan 0.000 0.496 8 T N 1.494 116.009 114.554 -0.064 0.000 2.795 8 T HA 0.225 4.578 4.350 0.006 0.000 0.282 8 T C -0.461 174.203 174.700 -0.060 0.000 0.980 8 T CA -0.443 61.629 62.100 -0.047 0.000 1.012 8 T CB 1.355 70.197 68.868 -0.043 0.000 0.936 8 T HN 0.069 nan 8.240 nan 0.000 0.457 9 K N 4.735 125.114 120.400 -0.034 0.000 2.237 9 K HA 0.073 4.396 4.320 0.006 0.000 0.283 9 K C 0.263 176.840 176.600 -0.038 0.000 1.080 9 K CA -0.395 55.872 56.287 -0.034 0.000 0.965 9 K CB -0.067 32.425 32.500 -0.014 0.000 1.098 9 K HN 0.622 nan 8.250 nan 0.000 0.434 10 N N 2.054 120.721 118.700 -0.055 0.000 2.384 10 N HA 0.081 4.824 4.740 0.006 0.000 0.301 10 N C -1.095 174.389 175.510 -0.043 0.000 1.133 10 N CA -0.748 52.275 53.050 -0.044 0.000 0.853 10 N CB 1.593 40.051 38.487 -0.048 0.000 1.241 10 N HN 0.260 nan 8.380 nan 0.000 0.502 11 D N 0.460 120.841 120.400 -0.032 0.000 2.365 11 D HA 0.099 4.742 4.640 0.006 0.000 0.237 11 D C 0.600 176.877 176.300 -0.038 0.000 1.190 11 D CA -0.020 53.960 54.000 -0.033 0.000 0.867 11 D CB 0.693 41.479 40.800 -0.024 0.000 1.050 11 D HN 0.451 nan 8.370 nan 0.000 0.491 12 Q N 2.527 122.296 119.800 -0.052 0.000 2.364 12 Q HA -0.052 4.291 4.340 0.006 0.000 0.209 12 Q C 1.676 177.643 176.000 -0.056 0.000 0.977 12 Q CA 0.736 56.504 55.803 -0.058 0.000 0.885 12 Q CB 0.296 28.988 28.738 -0.076 0.000 0.941 12 Q HN 0.630 nan 8.270 nan 0.000 0.464 13 L N 0.290 121.478 121.223 -0.058 0.000 2.376 13 L HA -0.102 4.241 4.340 0.006 0.000 0.219 13 L C 1.518 178.348 176.870 -0.067 0.000 1.133 13 L CA 0.840 55.636 54.840 -0.074 0.000 0.816 13 L CB -0.007 42.011 42.059 -0.068 0.000 0.933 13 L HN 0.085 nan 8.230 nan 0.000 0.449 14 K N -0.658 119.720 120.400 -0.037 0.000 2.373 14 K HA 0.191 4.514 4.320 0.006 0.000 0.202 14 K C 0.011 176.617 176.600 0.010 0.000 1.025 14 K CA -0.094 56.184 56.287 -0.015 0.000 1.115 14 K CB 0.776 33.273 32.500 -0.006 0.000 0.858 14 K HN 0.122 nan 8.250 nan 0.000 0.525 15 E N 2.275 122.479 120.200 0.007 0.000 2.349 15 E HA 0.220 4.573 4.350 0.006 0.000 0.262 15 E C -2.283 174.355 176.600 0.063 0.000 1.088 15 E CA -2.092 54.329 56.400 0.035 0.000 0.899 15 E CB 0.739 30.448 29.700 0.015 0.000 1.044 15 E HN -0.008 nan 8.360 nan 0.000 0.420 16 P HA 0.167 nan 4.420 nan 0.000 0.276 16 P C 0.688 178.040 177.300 0.087 0.000 1.261 16 P CA -0.198 62.990 63.100 0.146 0.000 0.800 16 P CB 0.725 32.542 31.700 0.195 0.000 1.066 17 M N -0.702 118.936 119.600 0.063 0.000 2.108 17 M HA -0.088 4.395 4.480 0.006 0.000 0.261 17 M C 0.267 176.243 176.300 -0.540 0.000 1.066 17 M CA 2.134 57.274 55.300 -0.267 0.000 1.107 17 M CB -0.462 31.894 32.600 -0.406 0.000 1.356 17 M HN 0.236 nan 8.290 nan 0.000 0.406 18 F N -2.294 117.692 119.950 0.060 0.000 2.598 18 F HA 0.387 4.916 4.527 0.005 0.000 0.327 18 F C 0.141 175.976 175.800 0.059 0.000 1.057 18 F CA -1.224 56.719 58.000 -0.095 0.000 0.957 18 F CB 0.887 39.733 39.000 -0.256 0.000 1.278 18 F HN 0.022 nan 8.300 nan 0.000 0.484 19 F N -1.110 119.040 119.950 0.333 0.000 2.935 19 F HA -0.213 4.317 4.527 0.005 0.000 0.317 19 F C 1.062 177.026 175.800 0.273 0.000 0.699 19 F CA 0.446 58.607 58.000 0.268 0.000 1.127 19 F CB -1.923 37.130 39.000 0.088 0.000 1.491 19 F HN 0.586 nan 8.300 nan 0.000 0.337 20 G N -0.523 108.457 108.800 0.300 0.000 2.509 20 G HA2 0.388 4.351 3.960 0.006 0.000 0.269 20 G HA3 0.388 4.351 3.960 0.006 0.000 0.269 20 G C -0.386 174.629 174.900 0.192 0.000 1.416 20 G CA -0.247 44.984 45.100 0.218 0.000 1.052 20 G HN 0.320 nan 8.290 nan 0.000 0.542 21 Q N 0.383 120.247 119.800 0.107 0.000 2.311 21 Q HA 0.197 4.541 4.340 0.006 0.000 0.272 21 Q C -2.151 173.861 176.000 0.020 0.000 1.012 21 Q CA -1.243 54.590 55.803 0.051 0.000 0.891 21 Q CB 0.633 29.369 28.738 -0.005 0.000 1.201 21 Q HN 0.083 nan 8.270 nan 0.000 0.391 22 P HA -0.106 nan 4.420 nan 0.000 0.267 22 P C -1.016 176.225 177.300 -0.098 0.000 1.201 22 P CA -0.092 62.997 63.100 -0.019 0.000 0.775 22 P CB 0.416 32.030 31.700 -0.144 0.000 0.854 23 V N 2.766 122.637 119.914 -0.072 0.000 2.655 23 V HA -0.002 4.121 4.120 0.006 0.000 0.300 23 V C 1.321 177.274 176.094 -0.236 0.000 1.044 23 V CA 0.479 62.704 62.300 -0.125 0.000 1.095 23 V CB 0.297 32.073 31.823 -0.078 0.000 0.952 23 V HN 0.709 nan 8.190 nan 0.000 0.485 24 N N 3.840 122.324 118.700 -0.359 0.000 2.660 24 N HA 0.062 4.805 4.740 0.006 0.000 0.231 24 N C 0.157 175.439 175.510 -0.380 0.000 1.022 24 N CA 0.005 52.607 53.050 -0.746 0.000 1.178 24 N CB -0.276 37.448 38.487 -1.272 0.000 1.536 24 N HN 0.355 nan 8.380 nan 0.000 0.582 25 V N 1.279 121.055 119.914 -0.231 0.000 2.508 25 V HA 0.535 4.659 4.120 0.006 0.000 0.281 25 V C 0.089 176.133 176.094 -0.084 0.000 1.041 25 V CA -0.769 61.520 62.300 -0.018 0.000 1.016 25 V CB 0.303 32.121 31.823 -0.008 0.000 0.984 25 V HN 0.596 nan 8.190 nan 0.000 0.478 26 A N 7.805 130.593 122.820 -0.052 0.000 2.391 26 A HA 0.640 4.963 4.320 0.006 0.000 0.316 26 A C 0.377 177.756 177.584 -0.342 0.000 1.381 26 A CA -0.555 51.372 52.037 -0.184 0.000 0.998 26 A CB -0.069 18.926 19.000 -0.008 0.000 1.147 26 A HN 0.920 nan 8.150 nan 0.000 0.545 27 R N 1.254 121.430 120.500 -0.540 0.000 2.807 27 R HA 0.657 5.001 4.340 0.006 0.000 0.276 27 R C -1.543 174.323 176.300 -0.723 0.000 0.979 27 R CA -0.738 55.106 56.100 -0.425 0.000 0.928 27 R CB 0.943 31.142 30.300 -0.168 0.000 1.191 27 R HN 0.417 nan 8.270 nan 0.000 0.471 28 Y N 0.259 120.571 120.300 0.019 0.000 2.715 28 Y HA 0.127 4.681 4.550 0.006 0.000 0.255 28 Y C 0.446 176.355 175.900 0.015 0.000 1.139 28 Y CA -0.592 57.522 58.100 0.023 0.000 1.151 28 Y CB 0.651 39.127 38.460 0.026 0.000 1.201 28 Y HN 0.759 nan 8.280 nan 0.000 0.556 29 D N -0.181 120.265 120.400 0.077 0.000 2.348 29 D HA -0.023 4.620 4.640 0.006 0.000 0.211 29 D C 0.320 176.638 176.300 0.030 0.000 0.998 29 D CA 0.404 54.437 54.000 0.055 0.000 0.873 29 D CB 0.308 41.128 40.800 0.034 0.000 0.925 29 D HN 0.555 nan 8.370 nan 0.000 0.524 30 Q N -0.464 119.345 119.800 0.015 0.000 2.534 30 Q HA 0.443 4.786 4.340 0.006 0.000 0.290 30 Q C -1.448 174.552 176.000 -0.001 0.000 0.991 30 Q CA -1.059 54.745 55.803 0.001 0.000 0.783 30 Q CB 1.753 30.480 28.738 -0.018 0.000 1.470 30 Q HN 0.012 nan 8.270 nan 0.000 0.406 31 Q N 0.347 120.143 119.800 -0.006 0.000 2.435 31 Q HA 0.329 4.673 4.340 0.006 0.000 0.282 31 Q C -0.705 175.258 176.000 -0.063 0.000 1.020 31 Q CA -0.915 54.888 55.803 0.001 0.000 0.820 31 Q CB 2.037 30.817 28.738 0.071 0.000 1.436 31 Q HN 0.835 nan 8.270 nan 0.000 0.395 32 K N 0.509 120.835 120.400 -0.124 0.000 2.076 32 K HA 0.029 4.353 4.320 0.006 0.000 0.204 32 K C -0.492 175.802 176.600 -0.509 0.000 1.051 32 K CA 1.109 57.171 56.287 -0.375 0.000 0.949 32 K CB 0.361 32.559 32.500 -0.503 0.000 0.726 32 K HN 0.535 nan 8.250 nan 0.000 0.443 33 Y N 1.333 121.709 120.300 0.126 0.000 2.363 33 Y HA 0.093 4.646 4.550 0.005 0.000 0.325 33 Y C 0.151 176.080 175.900 0.049 0.000 0.984 33 Y CA -1.600 56.562 58.100 0.104 0.000 1.248 33 Y CB 1.452 40.056 38.460 0.240 0.000 1.116 33 Y HN 0.160 nan 8.280 nan 0.000 0.470 34 D N 0.801 121.253 120.400 0.087 0.000 2.264 34 D HA -0.192 4.451 4.640 0.006 0.000 0.208 34 D C 1.811 178.050 176.300 -0.102 0.000 0.966 34 D CA 0.981 54.988 54.000 0.011 0.000 0.864 34 D CB 0.125 40.921 40.800 -0.007 0.000 0.933 34 D HN 0.465 nan 8.370 nan 0.000 0.499 35 I N 0.093 120.514 120.570 -0.248 0.000 2.194 35 I HA -0.220 3.954 4.170 0.006 0.000 0.246 35 I C 1.599 177.367 176.117 -0.581 0.000 1.093 35 I CA 1.071 62.062 61.300 -0.515 0.000 1.355 35 I CB -0.690 36.844 38.000 -0.776 0.000 1.046 35 I HN -0.101 nan 8.210 nan 0.000 0.413 36 F N 0.795 120.649 119.950 -0.160 0.000 2.216 36 F HA -0.131 4.399 4.527 0.004 0.000 0.300 36 F C 2.493 178.214 175.800 -0.132 0.000 1.085 36 F CA 1.455 59.329 58.000 -0.209 0.000 1.326 36 F CB -0.981 38.003 39.000 -0.026 0.000 1.027 36 F HN 0.223 nan 8.300 nan 0.000 0.497 37 E N 0.817 121.067 120.200 0.083 0.000 2.112 37 E HA -0.130 4.224 4.350 0.006 0.000 0.190 37 E C 1.954 178.536 176.600 -0.031 0.000 0.979 37 E CA 1.219 57.666 56.400 0.079 0.000 0.814 37 E CB -0.092 29.669 29.700 0.102 0.000 0.762 37 E HN 0.058 nan 8.360 nan 0.000 0.460 38 K N 0.067 120.401 120.400 -0.111 0.000 2.057 38 K HA 0.006 4.329 4.320 0.006 0.000 0.207 38 K C 2.056 178.534 176.600 -0.203 0.000 1.049 38 K CA 1.276 57.472 56.287 -0.153 0.000 0.931 38 K CB -0.294 32.093 32.500 -0.189 0.000 0.714 38 K HN 0.171 nan 8.250 nan 0.000 0.440 39 L N 0.079 121.100 121.223 -0.336 0.000 2.093 39 L HA -0.155 4.188 4.340 0.006 0.000 0.208 39 L C 2.118 178.839 176.870 -0.249 0.000 1.085 39 L CA 1.045 55.580 54.840 -0.508 0.000 0.755 39 L CB -0.334 41.047 42.059 -1.130 0.000 0.904 39 L HN 0.188 nan 8.230 nan 0.000 0.435 40 I N -0.285 120.264 120.570 -0.036 0.000 2.202 40 I HA -0.269 3.904 4.170 0.006 0.000 0.242 40 I C 2.434 178.610 176.117 0.099 0.000 1.091 40 I CA 1.317 62.764 61.300 0.244 0.000 1.368 40 I CB -0.249 37.873 38.000 0.203 0.000 1.058 40 I HN 0.243 nan 8.210 nan 0.000 0.410 41 E N 0.710 120.907 120.200 -0.004 0.000 2.085 41 E HA -0.292 4.061 4.350 0.006 0.000 0.194 41 E C 2.136 178.673 176.600 -0.106 0.000 0.994 41 E CA 1.298 57.669 56.400 -0.048 0.000 0.801 41 E CB -0.097 29.564 29.700 -0.065 0.000 0.743 41 E HN 0.333 nan 8.360 nan 0.000 0.453 42 K N 0.649 120.946 120.400 -0.170 0.000 2.057 42 K HA -0.216 4.108 4.320 0.006 0.000 0.206 42 K C 2.263 178.571 176.600 -0.487 0.000 1.050 42 K CA 1.239 57.292 56.287 -0.390 0.000 0.935 42 K CB 0.070 32.356 32.500 -0.356 0.000 0.715 42 K HN -0.099 nan 8.250 nan 0.000 0.439 43 Q N 0.666 120.429 119.800 -0.062 0.000 2.167 43 Q HA -0.052 4.291 4.340 0.006 0.000 0.202 43 Q C 1.674 177.804 176.000 0.216 0.000 0.970 43 Q CA 1.385 57.312 55.803 0.206 0.000 0.855 43 Q CB -0.026 29.023 28.738 0.519 0.000 0.911 43 Q HN 0.350 nan 8.270 nan 0.000 0.438 44 L N -0.284 121.015 121.223 0.127 0.000 2.156 44 L HA -0.085 4.258 4.340 0.006 0.000 0.208 44 L C 2.167 179.118 176.870 0.136 0.000 1.095 44 L CA 1.184 56.105 54.840 0.136 0.000 0.770 44 L CB -0.383 41.701 42.059 0.041 0.000 0.914 44 L HN 0.231 nan 8.230 nan 0.000 0.439 45 S N -0.373 115.334 115.700 0.011 0.000 2.428 45 S HA -0.053 4.421 4.470 0.006 0.000 0.230 45 S C 1.373 176.148 174.600 0.292 0.000 1.014 45 S CA 0.658 58.890 58.200 0.054 0.000 0.957 45 S CB -0.320 62.819 63.200 -0.102 0.000 0.784 45 S HN 0.226 nan 8.310 nan 0.000 0.499 46 F N 1.478 121.584 119.950 0.260 0.000 2.692 46 F HA 0.447 4.978 4.527 0.006 0.000 0.303 46 F C 0.460 176.515 175.800 0.426 0.000 1.114 46 F CA -2.604 55.576 58.000 0.300 0.000 1.361 46 F CB -1.404 37.772 39.000 0.293 0.000 1.063 46 F HN 0.121 nan 8.300 nan 0.000 0.550 47 F N 3.578 123.773 119.950 0.408 0.000 2.623 47 F HA 0.147 4.677 4.527 0.005 0.000 0.383 47 F C 0.155 176.169 175.800 0.358 0.000 1.077 47 F CA -0.509 57.671 58.000 0.300 0.000 1.268 47 F CB 0.281 39.395 39.000 0.190 0.000 1.053 47 F HN 0.123 nan 8.300 nan 0.000 0.571 48 W N 6.406 127.351 121.300 -0.592 0.000 3.083 48 W HA 0.594 5.257 4.660 0.005 0.000 0.333 48 W C -1.633 174.519 176.519 -0.613 0.000 1.217 48 W CA -1.215 55.874 57.345 -0.426 0.000 1.170 48 W CB 0.994 30.349 29.460 -0.175 0.000 1.437 48 W HN 0.362 nan 8.180 nan 0.000 0.557 49 R N 1.475 121.878 120.500 -0.160 0.000 2.599 49 R HA 0.332 4.675 4.340 0.006 0.000 0.295 49 R C -1.804 174.491 176.300 -0.008 0.000 0.963 49 R CA -1.861 54.087 56.100 -0.254 0.000 0.883 49 R CB 2.772 32.993 30.300 -0.132 0.000 1.171 49 R HN 0.081 nan 8.270 nan 0.000 0.450 50 P HA -0.068 nan 4.420 nan 0.000 0.216 50 P C 0.495 177.576 177.300 -0.366 0.000 1.153 50 P CA 0.989 64.063 63.100 -0.042 0.000 0.844 50 P CB 0.467 32.051 31.700 -0.195 0.000 0.787 51 E N 0.119 120.064 120.200 -0.425 0.000 2.208 51 E HA -0.225 4.129 4.350 0.006 0.000 0.202 51 E C 1.373 177.900 176.600 -0.122 0.000 1.014 51 E CA 1.306 57.499 56.400 -0.345 0.000 0.819 51 E CB -0.768 28.845 29.700 -0.146 0.000 0.735 51 E HN 0.497 nan 8.360 nan 0.000 0.469 52 E N -0.436 119.736 120.200 -0.046 0.000 2.476 52 E HA 0.063 4.417 4.350 0.006 0.000 0.191 52 E C -0.566 176.073 176.600 0.065 0.000 1.064 52 E CA -0.115 56.304 56.400 0.031 0.000 0.866 52 E CB 0.704 30.433 29.700 0.050 0.000 0.952 52 E HN -0.032 nan 8.360 nan 0.000 0.492 53 V N 2.227 122.198 119.914 0.094 0.000 2.347 53 V HA 0.070 4.194 4.120 0.006 0.000 0.280 53 V C -0.286 175.927 176.094 0.197 0.000 1.021 53 V CA -0.875 61.503 62.300 0.129 0.000 0.847 53 V CB 1.372 33.267 31.823 0.120 0.000 0.990 53 V HN 0.043 nan 8.190 nan 0.000 0.444 54 D N 3.980 124.453 120.400 0.121 0.000 2.383 54 D HA 0.227 4.870 4.640 0.006 0.000 0.252 54 D C 0.558 176.902 176.300 0.074 0.000 1.166 54 D CA 0.079 54.140 54.000 0.101 0.000 0.879 54 D CB 1.618 42.455 40.800 0.062 0.000 1.164 54 D HN 0.403 nan 8.370 nan 0.000 0.462 55 V N 1.060 120.996 119.914 0.038 0.000 3.166 55 V HA 0.148 4.271 4.120 0.006 0.000 0.332 55 V C 1.415 177.482 176.094 -0.045 0.000 1.434 55 V CA 0.403 62.693 62.300 -0.017 0.000 1.121 55 V CB -0.343 31.438 31.823 -0.069 0.000 1.062 55 V HN 0.463 nan 8.190 nan 0.000 0.489 56 S N 1.201 116.888 115.700 -0.022 0.000 2.359 56 S HA -0.265 4.208 4.470 0.006 0.000 0.224 56 S C 1.952 176.535 174.600 -0.028 0.000 1.035 56 S CA 1.784 59.969 58.200 -0.025 0.000 1.018 56 S CB -0.629 62.567 63.200 -0.006 0.000 0.876 56 S HN 0.665 nan 8.310 nan 0.000 0.448 57 R N 1.520 122.007 120.500 -0.021 0.000 2.127 57 R HA -0.133 4.210 4.340 0.006 0.000 0.238 57 R C 1.299 177.573 176.300 -0.045 0.000 1.134 57 R CA 1.715 57.800 56.100 -0.025 0.000 0.975 57 R CB -0.495 29.796 30.300 -0.015 0.000 0.865 57 R HN 0.365 nan 8.270 nan 0.000 0.447 58 D N -0.301 120.062 120.400 -0.061 0.000 2.182 58 D HA -0.205 4.439 4.640 0.006 0.000 0.201 58 D C 1.800 178.047 176.300 -0.089 0.000 0.986 58 D CA 1.200 55.139 54.000 -0.103 0.000 0.847 58 D CB -0.152 40.573 40.800 -0.126 0.000 0.942 58 D HN 0.278 nan 8.370 nan 0.000 0.467 59 R N 0.459 120.920 120.500 -0.065 0.000 2.096 59 R HA -0.085 4.258 4.340 0.006 0.000 0.235 59 R C 2.079 178.383 176.300 0.007 0.000 1.127 59 R CA 0.936 57.017 56.100 -0.031 0.000 0.968 59 R CB -0.248 30.030 30.300 -0.036 0.000 0.861 59 R HN 0.190 nan 8.270 nan 0.000 0.440 60 I N 1.020 121.579 120.570 -0.018 0.000 2.133 60 I HA -0.258 3.915 4.170 0.006 0.000 0.238 60 I C 1.613 177.707 176.117 -0.039 0.000 1.074 60 I CA 1.481 62.768 61.300 -0.022 0.000 1.342 60 I CB -0.396 37.589 38.000 -0.025 0.000 1.053 60 I HN 0.205 nan 8.210 nan 0.000 0.404 61 D N 0.175 120.540 120.400 -0.057 0.000 2.123 61 D HA -0.255 4.389 4.640 0.006 0.000 0.196 61 D C 1.903 178.127 176.300 -0.127 0.000 0.992 61 D CA 1.429 55.374 54.000 -0.091 0.000 0.833 61 D CB -0.556 40.173 40.800 -0.117 0.000 0.954 61 D HN 0.358 nan 8.370 nan 0.000 0.455 62 Y N 1.328 121.475 120.300 -0.255 0.000 2.097 62 Y HA -0.264 4.289 4.550 0.006 0.000 0.282 62 Y C 2.501 178.293 175.900 -0.180 0.000 1.152 62 Y CA 2.039 59.962 58.100 -0.295 0.000 1.136 62 Y CB -0.339 37.931 38.460 -0.316 0.000 0.975 62 Y HN -0.050 nan 8.280 nan 0.000 0.498 63 Q N -0.178 119.591 119.800 -0.051 0.000 2.112 63 Q HA -0.245 4.098 4.340 0.006 0.000 0.206 63 Q C 2.105 178.008 176.000 -0.161 0.000 0.987 63 Q CA 1.784 57.535 55.803 -0.087 0.000 0.858 63 Q CB -0.430 28.302 28.738 -0.010 0.000 0.905 63 Q HN 0.609 nan 8.270 nan 0.000 0.420 64 A N -0.187 122.548 122.820 -0.142 0.000 2.235 64 A HA 0.112 4.435 4.320 0.006 0.000 0.208 64 A C 0.626 178.110 177.584 -0.167 0.000 1.172 64 A CA 0.037 51.997 52.037 -0.128 0.000 0.786 64 A CB -0.134 18.812 19.000 -0.090 0.000 0.804 64 A HN 0.284 nan 8.150 nan 0.000 0.479 65 L N 1.158 122.226 121.223 -0.258 0.000 2.395 65 L HA 0.258 4.601 4.340 0.006 0.000 0.269 65 L C -2.065 174.636 176.870 -0.282 0.000 1.133 65 L CA -2.001 52.677 54.840 -0.269 0.000 0.812 65 L CB 0.738 42.578 42.059 -0.364 0.000 1.125 65 L HN 0.076 nan 8.230 nan 0.000 0.452 66 P HA 0.054 nan 4.420 nan 0.000 0.271 66 P C 0.151 177.220 177.300 -0.385 0.000 1.218 66 P CA -0.302 62.582 63.100 -0.361 0.000 0.780 66 P CB 0.617 31.922 31.700 -0.658 0.000 0.901 67 E N 1.915 121.977 120.200 -0.230 0.000 2.114 67 E HA -0.259 4.095 4.350 0.006 0.000 0.199 67 E C 1.745 178.278 176.600 -0.112 0.000 1.008 67 E CA 1.981 58.296 56.400 -0.141 0.000 0.810 67 E CB -0.930 28.734 29.700 -0.060 0.000 0.739 67 E HN 0.727 nan 8.360 nan 0.000 0.456 68 H N 0.205 119.223 119.070 -0.086 0.000 2.387 68 H HA 0.039 4.598 4.556 0.005 0.000 0.299 68 H C 1.791 177.080 175.328 -0.065 0.000 1.090 68 H CA 1.430 57.414 56.048 -0.106 0.000 1.332 68 H CB -0.369 29.310 29.762 -0.138 0.000 1.386 68 H HN 0.160 nan 8.280 nan 0.000 0.516 69 E N 0.447 120.464 120.200 -0.305 0.000 2.216 69 E HA -0.041 4.312 4.350 0.006 0.000 0.192 69 E C 1.932 178.582 176.600 0.084 0.000 0.988 69 E CA 0.259 56.624 56.400 -0.058 0.000 0.834 69 E CB 0.123 29.786 29.700 -0.063 0.000 0.772 69 E HN 0.455 nan 8.360 nan 0.000 0.479 70 K N -0.229 120.132 120.400 -0.066 0.000 2.097 70 K HA -0.178 4.145 4.320 0.006 0.000 0.205 70 K C 2.056 178.742 176.600 0.142 0.000 1.050 70 K CA 1.224 57.481 56.287 -0.050 0.000 0.938 70 K CB -0.056 32.304 32.500 -0.233 0.000 0.718 70 K HN 0.172 nan 8.250 nan 0.000 0.442 71 H N 0.284 119.346 119.070 -0.012 0.000 2.428 71 H HA 0.019 4.579 4.556 0.006 0.000 0.296 71 H C 1.655 176.951 175.328 -0.054 0.000 1.062 71 H CA 1.413 57.437 56.048 -0.040 0.000 1.350 71 H CB 0.079 29.764 29.762 -0.128 0.000 1.403 71 H HN 0.105 nan 8.280 nan 0.000 0.533 72 I N -0.636 119.910 120.570 -0.040 0.000 2.286 72 I HA -0.181 3.992 4.170 0.006 0.000 0.245 72 I C 1.913 178.075 176.117 0.075 0.000 1.104 72 I CA 0.932 62.172 61.300 -0.099 0.000 1.397 72 I CB -0.308 37.689 38.000 -0.005 0.000 1.072 72 I HN 0.251 nan 8.210 nan 0.000 0.417 73 F N 1.306 121.292 119.950 0.060 0.000 2.084 73 F HA -0.205 4.326 4.527 0.006 0.000 0.296 73 F C 2.253 178.053 175.800 -0.000 0.000 1.111 73 F CA 1.494 59.503 58.000 0.015 0.000 1.224 73 F CB -0.229 38.700 39.000 -0.117 0.000 0.991 73 F HN -0.124 nan 8.300 nan 0.000 0.471 74 I N 0.077 120.691 120.570 0.073 0.000 2.163 74 I HA -0.302 3.872 4.170 0.006 0.000 0.243 74 I C 2.560 178.620 176.117 -0.095 0.000 1.085 74 I CA 1.655 62.929 61.300 -0.044 0.000 1.347 74 I CB -0.920 37.120 38.000 0.067 0.000 1.044 74 I HN 0.086 nan 8.210 nan 0.000 0.408 75 S N 0.669 116.309 115.700 -0.101 0.000 2.359 75 S HA -0.197 4.277 4.470 0.006 0.000 0.224 75 S C 1.856 176.611 174.600 0.257 0.000 1.035 75 S CA 1.503 59.733 58.200 0.051 0.000 1.018 75 S CB -0.523 62.559 63.200 -0.196 0.000 0.876 75 S HN 0.484 nan 8.310 nan 0.000 0.448 76 N N 1.225 120.020 118.700 0.158 0.000 2.166 76 N HA -0.028 4.716 4.740 0.006 0.000 0.186 76 N C 1.603 177.100 175.510 -0.021 0.000 1.019 76 N CA 0.636 53.826 53.050 0.234 0.000 0.856 76 N CB -0.556 38.016 38.487 0.141 0.000 0.993 76 N HN 0.181 nan 8.380 nan 0.000 0.426 77 L N 2.091 123.167 121.223 -0.245 0.000 1.994 77 L HA -0.104 4.239 4.340 0.006 0.000 0.208 77 L C 1.929 178.627 176.870 -0.287 0.000 1.071 77 L CA 1.695 56.300 54.840 -0.392 0.000 0.745 77 L CB -0.792 40.982 42.059 -0.476 0.000 0.892 77 L HN 0.067 nan 8.230 nan 0.000 0.431 78 K N -1.894 118.422 120.400 -0.140 0.000 2.074 78 K HA -0.271 4.052 4.320 0.006 0.000 0.209 78 K C 2.146 178.726 176.600 -0.032 0.000 1.048 78 K CA 1.903 58.153 56.287 -0.063 0.000 0.926 78 K CB -0.532 31.985 32.500 0.030 0.000 0.713 78 K HN 0.258 nan 8.250 nan 0.000 0.444 79 Y N 2.400 122.600 120.300 -0.167 0.000 2.200 79 Y HA -0.206 4.347 4.550 0.005 0.000 0.290 79 Y C 2.111 177.844 175.900 -0.277 0.000 1.137 79 Y CA 1.491 59.408 58.100 -0.304 0.000 1.163 79 Y CB -0.250 37.868 38.460 -0.569 0.000 0.988 79 Y HN 0.097 nan 8.280 nan 0.000 0.518 80 Q N -1.109 118.496 119.800 -0.324 0.000 2.124 80 Q HA -0.166 4.177 4.340 0.006 0.000 0.202 80 Q C 2.107 177.915 176.000 -0.321 0.000 0.977 80 Q CA 2.119 57.701 55.803 -0.367 0.000 0.850 80 Q CB -0.339 28.163 28.738 -0.393 0.000 0.901 80 Q HN 0.395 nan 8.270 nan 0.000 0.429 81 T N 1.715 116.042 114.554 -0.378 0.000 2.684 81 T HA -0.173 4.180 4.350 0.006 0.000 0.267 81 T C 1.811 176.518 174.700 0.013 0.000 1.036 81 T CA 1.262 63.328 62.100 -0.056 0.000 1.148 81 T CB -0.363 68.546 68.868 0.070 0.000 0.863 81 T HN 0.222 nan 8.240 nan 0.000 0.436 82 L N 0.762 121.945 121.223 -0.066 0.000 2.013 82 L HA -0.109 4.234 4.340 0.006 0.000 0.212 82 L C 2.207 179.016 176.870 -0.102 0.000 1.073 82 L CA 1.684 56.484 54.840 -0.066 0.000 0.753 82 L CB -0.481 41.528 42.059 -0.082 0.000 0.890 82 L HN 0.256 nan 8.230 nan 0.000 0.432 83 L N -0.783 120.297 121.223 -0.239 0.000 1.994 83 L HA -0.202 4.141 4.340 0.006 0.000 0.208 83 L C 2.273 179.172 176.870 0.049 0.000 1.071 83 L CA 1.414 56.135 54.840 -0.200 0.000 0.745 83 L CB -0.921 40.840 42.059 -0.497 0.000 0.892 83 L HN 0.273 nan 8.230 nan 0.000 0.431 84 D N -0.471 120.048 120.400 0.198 0.000 2.219 84 D HA -0.119 4.525 4.640 0.006 0.000 0.205 84 D C 2.394 178.773 176.300 0.131 0.000 0.970 84 D CA 0.936 55.108 54.000 0.285 0.000 0.851 84 D CB 0.124 41.212 40.800 0.480 0.000 0.943 84 D HN 0.143 nan 8.370 nan 0.000 0.488 85 S N 0.104 115.857 115.700 0.089 0.000 2.355 85 S HA -0.040 4.433 4.470 0.006 0.000 0.222 85 S C 2.129 176.713 174.600 -0.028 0.000 1.031 85 S CA 0.417 58.631 58.200 0.024 0.000 0.993 85 S CB 0.064 63.276 63.200 0.020 0.000 0.859 85 S HN 0.273 nan 8.310 nan 0.000 0.453 86 I N 1.367 121.924 120.570 -0.022 0.000 2.353 86 I HA -0.130 4.044 4.170 0.006 0.000 0.248 86 I C 2.338 178.388 176.117 -0.112 0.000 1.119 86 I CA 0.900 62.162 61.300 -0.063 0.000 1.417 86 I CB -0.224 37.770 38.000 -0.011 0.000 1.078 86 I HN 0.240 nan 8.210 nan 0.000 0.421 87 Q N 0.418 120.202 119.800 -0.027 0.000 2.364 87 Q HA -0.063 4.280 4.340 0.006 0.000 0.207 87 Q C 2.155 178.046 176.000 -0.182 0.000 0.970 87 Q CA 1.244 57.015 55.803 -0.054 0.000 0.888 87 Q CB -0.331 28.495 28.738 0.147 0.000 0.951 87 Q HN 0.580 nan 8.270 nan 0.000 0.469 88 G N 1.658 110.372 108.800 -0.144 0.000 2.394 88 G HA2 -0.234 3.729 3.960 0.006 0.000 0.215 88 G HA3 -0.234 3.729 3.960 0.006 0.000 0.215 88 G C 1.589 176.353 174.900 -0.227 0.000 1.165 88 G CA 0.656 45.646 45.100 -0.183 0.000 0.784 88 G HN 0.406 nan 8.290 nan 0.000 0.535 89 R N -0.120 120.244 120.500 -0.227 0.000 2.105 89 R HA 0.218 4.562 4.340 0.006 0.000 0.214 89 R C 2.444 178.541 176.300 -0.338 0.000 1.091 89 R CA 1.168 57.125 56.100 -0.240 0.000 1.007 89 R CB -0.687 29.498 30.300 -0.191 0.000 0.912 89 R HN 0.137 nan 8.270 nan 0.000 0.450 90 S N 2.326 117.746 115.700 -0.467 0.000 2.368 90 S HA -0.097 4.376 4.470 0.006 0.000 0.226 90 S C -0.893 173.327 174.600 -0.634 0.000 1.044 90 S CA 1.808 59.548 58.200 -0.766 0.000 1.062 90 S CB -1.129 61.186 63.200 -1.474 0.000 0.931 90 S HN 0.294 nan 8.310 nan 0.000 0.440 91 P HA -0.022 nan 4.420 nan 0.000 0.218 91 P C 1.062 178.159 177.300 -0.338 0.000 1.148 91 P CA 0.966 63.768 63.100 -0.497 0.000 0.822 91 P CB -0.110 31.039 31.700 -0.919 0.000 0.784 92 N N -1.041 117.463 118.700 -0.326 0.000 2.171 92 N HA -0.068 4.675 4.740 0.006 0.000 0.184 92 N C 1.719 177.126 175.510 -0.171 0.000 1.021 92 N CA 0.918 53.839 53.050 -0.215 0.000 0.854 92 N CB -0.959 37.414 38.487 -0.189 0.000 0.994 92 N HN -0.026 nan 8.380 nan 0.000 0.426 93 V N 1.031 120.826 119.914 -0.197 0.000 2.488 93 V HA -0.035 4.088 4.120 0.006 0.000 0.246 93 V C 2.161 178.183 176.094 -0.120 0.000 1.046 93 V CA 1.655 63.861 62.300 -0.156 0.000 1.053 93 V CB -0.520 31.201 31.823 -0.170 0.000 0.679 93 V HN 0.276 nan 8.190 nan 0.000 0.458 94 A N -0.748 121.997 122.820 -0.125 0.000 1.911 94 A HA 0.121 4.444 4.320 0.006 0.000 0.212 94 A C 2.062 179.648 177.584 0.004 0.000 1.189 94 A CA 0.964 52.990 52.037 -0.019 0.000 0.639 94 A CB -0.139 18.933 19.000 0.119 0.000 0.839 94 A HN 0.453 nan 8.150 nan 0.000 0.449 95 L N -1.452 119.766 121.223 -0.007 0.000 2.316 95 L HA 0.092 4.435 4.340 0.006 0.000 0.207 95 L C 2.279 179.187 176.870 0.062 0.000 1.070 95 L CA 0.137 55.011 54.840 0.056 0.000 0.820 95 L CB -0.564 41.570 42.059 0.125 0.000 0.992 95 L HN 0.252 nan 8.230 nan 0.000 0.466 96 L N 1.365 122.586 121.223 -0.003 0.000 2.064 96 L HA -0.169 4.174 4.340 0.006 0.000 0.216 96 L C -0.453 176.426 176.870 0.015 0.000 1.077 96 L CA 2.334 57.175 54.840 0.001 0.000 0.766 96 L CB -1.445 40.590 42.059 -0.042 0.000 0.890 96 L HN 0.156 nan 8.230 nan 0.000 0.435 97 P HA -0.066 nan 4.420 nan 0.000 0.234 97 P C 1.419 178.823 177.300 0.172 0.000 1.167 97 P CA 1.089 64.120 63.100 -0.116 0.000 0.763 97 P CB 0.088 31.668 31.700 -0.200 0.000 0.835 98 L N -2.186 119.113 121.223 0.128 0.000 2.664 98 L HA 0.232 4.575 4.340 0.006 0.000 0.233 98 L C 0.924 177.862 176.870 0.114 0.000 1.113 98 L CA -0.251 54.644 54.840 0.091 0.000 0.896 98 L CB 0.091 42.048 42.059 -0.170 0.000 1.163 98 L HN -0.126 nan 8.230 nan 0.000 0.497 99 I N 0.322 120.956 120.570 0.106 0.000 2.529 99 I HA -0.028 4.146 4.170 0.006 0.000 0.284 99 I C 0.926 177.025 176.117 -0.030 0.000 1.082 99 I CA 0.337 61.611 61.300 -0.045 0.000 1.406 99 I CB 1.353 39.299 38.000 -0.090 0.000 1.405 99 I HN 0.108 nan 8.210 nan 0.000 0.548 100 S N 5.853 121.493 115.700 -0.100 0.000 2.629 100 S HA 0.366 4.840 4.470 0.006 0.000 0.236 100 S C 0.058 174.622 174.600 -0.059 0.000 1.010 100 S CA -0.503 57.675 58.200 -0.037 0.000 0.981 100 S CB -0.417 62.799 63.200 0.026 0.000 0.919 100 S HN 0.573 nan 8.310 nan 0.000 0.514 101 I N -2.422 118.092 120.570 -0.094 0.000 2.647 101 I HA 0.545 4.718 4.170 0.006 0.000 0.295 101 I C -2.545 173.530 176.117 -0.070 0.000 1.078 101 I CA -2.835 58.422 61.300 -0.072 0.000 1.048 101 I CB 2.239 40.216 38.000 -0.040 0.000 1.239 101 I HN -0.300 nan 8.210 nan 0.000 0.421 102 P HA -0.184 nan 4.420 nan 0.000 0.216 102 P C 1.174 178.486 177.300 0.019 0.000 1.153 102 P CA 1.517 64.571 63.100 -0.077 0.000 0.848 102 P CB -0.011 31.565 31.700 -0.207 0.000 0.787 103 E N 0.252 120.488 120.200 0.061 0.000 2.118 103 E HA -0.187 4.167 4.350 0.006 0.000 0.195 103 E C 2.004 178.718 176.600 0.191 0.000 0.992 103 E CA 1.100 57.624 56.400 0.206 0.000 0.804 103 E CB -1.282 28.570 29.700 0.254 0.000 0.741 103 E HN 0.180 nan 8.360 nan 0.000 0.458 104 L N 1.646 122.864 121.223 -0.009 0.000 2.131 104 L HA -0.014 4.329 4.340 0.006 0.000 0.206 104 L C 2.485 179.364 176.870 0.015 0.000 1.087 104 L CA 1.869 56.610 54.840 -0.166 0.000 0.767 104 L CB -0.496 41.283 42.059 -0.467 0.000 0.917 104 L HN 0.190 nan 8.230 nan 0.000 0.441 105 E N -1.100 119.108 120.200 0.013 0.000 2.031 105 E HA -0.226 4.127 4.350 0.006 0.000 0.193 105 E C 1.779 178.440 176.600 0.103 0.000 0.994 105 E CA 1.960 58.384 56.400 0.041 0.000 0.800 105 E CB -0.095 29.622 29.700 0.029 0.000 0.752 105 E HN 0.491 nan 8.360 nan 0.000 0.447 106 T N 0.963 115.625 114.554 0.180 0.000 2.788 106 T HA -0.178 4.175 4.350 0.006 0.000 0.268 106 T C 1.214 176.067 174.700 0.255 0.000 1.044 106 T CA 1.167 63.401 62.100 0.224 0.000 1.139 106 T CB -0.491 68.600 68.868 0.371 0.000 0.867 106 T HN 0.455 nan 8.240 nan 0.000 0.454 107 W N 1.672 123.059 121.300 0.145 0.000 2.355 107 W HA -0.191 4.472 4.660 0.005 0.000 0.309 107 W C 1.801 178.476 176.519 0.259 0.000 1.206 107 W CA 0.636 58.101 57.345 0.199 0.000 1.284 107 W CB -0.468 29.129 29.460 0.228 0.000 1.145 107 W HN 0.023 nan 8.180 nan 0.000 0.502 108 V N 1.562 121.466 119.914 -0.017 0.000 2.332 108 V HA -0.318 3.806 4.120 0.006 0.000 0.248 108 V C 2.229 178.181 176.094 -0.236 0.000 1.055 108 V CA 2.410 64.628 62.300 -0.137 0.000 1.038 108 V CB -0.855 30.948 31.823 -0.033 0.000 0.651 108 V HN 0.206 nan 8.190 nan 0.000 0.450 109 E N -0.533 119.600 120.200 -0.112 0.000 2.107 109 E HA -0.149 4.205 4.350 0.006 0.000 0.191 109 E C 2.275 178.834 176.600 -0.068 0.000 0.982 109 E CA 1.623 57.967 56.400 -0.093 0.000 0.809 109 E CB -0.183 29.497 29.700 -0.035 0.000 0.756 109 E HN 0.597 nan 8.360 nan 0.000 0.459 110 T N 0.546 115.070 114.554 -0.051 0.000 2.812 110 T HA -0.145 4.208 4.350 0.006 0.000 0.264 110 T C 1.238 175.923 174.700 -0.025 0.000 1.042 110 T CA 0.967 63.088 62.100 0.034 0.000 1.140 110 T CB -0.275 68.684 68.868 0.151 0.000 0.870 110 T HN 0.371 nan 8.240 nan 0.000 0.445 111 W N 2.746 123.644 121.300 -0.670 0.000 2.358 111 W HA 0.089 4.752 4.660 0.005 0.000 0.303 111 W C 2.421 178.642 176.519 -0.496 0.000 1.208 111 W CA 0.590 57.412 57.345 -0.872 0.000 1.274 111 W CB -1.033 27.589 29.460 -1.397 0.000 1.138 111 W HN 0.232 nan 8.180 nan 0.000 0.515 112 A N -0.203 122.362 122.820 -0.426 0.000 1.969 112 A HA -0.129 4.195 4.320 0.006 0.000 0.218 112 A C 2.024 179.496 177.584 -0.186 0.000 1.169 112 A CA 1.430 53.208 52.037 -0.431 0.000 0.635 112 A CB -1.430 17.321 19.000 -0.416 0.000 0.810 112 A HN 0.422 nan 8.150 nan 0.000 0.445 113 F N 1.943 121.770 119.950 -0.205 0.000 2.146 113 F HA -0.156 4.374 4.527 0.005 0.000 0.298 113 F C 2.654 178.362 175.800 -0.152 0.000 1.096 113 F CA 1.918 59.832 58.000 -0.144 0.000 1.275 113 F CB -0.443 38.505 39.000 -0.088 0.000 1.008 113 F HN 0.293 nan 8.300 nan 0.000 0.480 114 S N -0.161 115.422 115.700 -0.194 0.000 2.419 114 S HA -0.187 4.286 4.470 0.006 0.000 0.233 114 S C 1.732 175.953 174.600 -0.631 0.000 1.016 114 S CA 1.250 59.239 58.200 -0.352 0.000 0.974 114 S CB -0.695 62.557 63.200 0.086 0.000 0.786 114 S HN 0.550 nan 8.310 nan 0.000 0.492 115 E N 1.578 121.545 120.200 -0.387 0.000 2.150 115 E HA -0.086 4.267 4.350 0.006 0.000 0.193 115 E C 2.439 178.839 176.600 -0.333 0.000 0.985 115 E CA 1.590 57.793 56.400 -0.328 0.000 0.814 115 E CB -0.872 28.780 29.700 -0.079 0.000 0.752 115 E HN 0.945 nan 8.360 nan 0.000 0.466 116 T N -0.457 113.861 114.554 -0.393 0.000 2.951 116 T HA -0.053 4.300 4.350 0.006 0.000 0.268 116 T C 1.944 176.383 174.700 -0.435 0.000 1.073 116 T CA 0.336 62.227 62.100 -0.348 0.000 1.134 116 T CB -0.064 68.625 68.868 -0.298 0.000 0.884 116 T HN -0.074 nan 8.240 nan 0.000 0.479 117 I N 2.128 122.304 120.570 -0.657 0.000 2.179 117 I HA -0.103 4.071 4.170 0.006 0.000 0.242 117 I C 2.472 178.298 176.117 -0.485 0.000 1.088 117 I CA 1.381 62.258 61.300 -0.706 0.000 1.357 117 I CB -1.653 35.753 38.000 -0.989 0.000 1.051 117 I HN 0.474 nan 8.210 nan 0.000 0.409 118 H N 0.051 118.875 119.070 -0.410 0.000 2.319 118 H HA -0.152 4.407 4.556 0.005 0.000 0.297 118 H C 2.543 177.478 175.328 -0.655 0.000 1.097 118 H CA 1.432 57.247 56.048 -0.389 0.000 1.285 118 H CB -0.021 29.653 29.762 -0.147 0.000 1.368 118 H HN 0.236 nan 8.280 nan 0.000 0.495 119 S N 0.312 115.881 115.700 -0.218 0.000 2.370 119 S HA -0.146 4.328 4.470 0.006 0.000 0.226 119 S C 2.067 176.603 174.600 -0.108 0.000 1.033 119 S CA 1.059 59.210 58.200 -0.081 0.000 1.011 119 S CB -0.095 63.100 63.200 -0.008 0.000 0.852 119 S HN 0.387 nan 8.310 nan 0.000 0.457 120 R N 1.115 121.514 120.500 -0.169 0.000 2.096 120 R HA -0.075 4.268 4.340 0.006 0.000 0.235 120 R C 2.759 179.021 176.300 -0.063 0.000 1.127 120 R CA 1.561 57.592 56.100 -0.115 0.000 0.968 120 R CB -0.570 29.617 30.300 -0.187 0.000 0.861 120 R HN 0.565 nan 8.270 nan 0.000 0.440 121 S N 0.225 115.833 115.700 -0.154 0.000 2.383 121 S HA -0.162 4.312 4.470 0.006 0.000 0.227 121 S C 1.826 176.484 174.600 0.096 0.000 1.026 121 S CA 0.837 59.034 58.200 -0.006 0.000 0.981 121 S CB -0.428 62.816 63.200 0.074 0.000 0.818 121 S HN 0.264 nan 8.310 nan 0.000 0.472 122 Y N 2.503 122.911 120.300 0.180 0.000 2.224 122 Y HA -0.003 4.551 4.550 0.005 0.000 0.289 122 Y C 3.107 179.128 175.900 0.202 0.000 1.146 122 Y CA 0.789 58.985 58.100 0.160 0.000 1.182 122 Y CB -1.649 36.910 38.460 0.166 0.000 0.983 122 Y HN 0.275 nan 8.280 nan 0.000 0.524 123 T N -1.105 113.686 114.554 0.395 0.000 2.746 123 T HA -0.249 4.104 4.350 0.006 0.000 0.267 123 T C 1.695 176.555 174.700 0.267 0.000 1.039 123 T CA 1.947 64.275 62.100 0.379 0.000 1.142 123 T CB -0.462 68.537 68.868 0.219 0.000 0.866 123 T HN 0.506 nan 8.240 nan 0.000 0.444 124 H N 0.795 119.940 119.070 0.126 0.000 2.290 124 H HA 0.015 4.575 4.556 0.006 0.000 0.298 124 H C 2.044 177.426 175.328 0.090 0.000 1.087 124 H CA 1.673 57.774 56.048 0.088 0.000 1.291 124 H CB -0.534 29.270 29.762 0.070 0.000 1.369 124 H HN 0.329 nan 8.280 nan 0.000 0.492 125 I N -0.095 120.524 120.570 0.081 0.000 2.179 125 I HA -0.265 3.908 4.170 0.006 0.000 0.242 125 I C 2.367 178.465 176.117 -0.031 0.000 1.088 125 I CA 1.488 62.790 61.300 0.003 0.000 1.357 125 I CB -0.266 37.815 38.000 0.136 0.000 1.051 125 I HN 0.306 nan 8.210 nan 0.000 0.409 126 I N 0.852 121.430 120.570 0.014 0.000 2.163 126 I HA -0.297 3.876 4.170 0.006 0.000 0.243 126 I C 2.619 178.701 176.117 -0.058 0.000 1.085 126 I CA 1.591 62.851 61.300 -0.067 0.000 1.347 126 I CB -0.519 37.406 38.000 -0.126 0.000 1.044 126 I HN 0.303 nan 8.210 nan 0.000 0.408 127 R N 0.690 121.197 120.500 0.013 0.000 2.316 127 R HA -0.025 4.318 4.340 0.006 0.000 0.202 127 R C 1.375 177.649 176.300 -0.044 0.000 1.029 127 R CA 0.950 57.056 56.100 0.009 0.000 1.018 127 R CB -0.602 29.739 30.300 0.068 0.000 0.888 127 R HN 0.414 nan 8.270 nan 0.000 0.471 128 N N 0.946 119.587 118.700 -0.098 0.000 2.299 128 N HA 0.069 4.812 4.740 0.006 0.000 0.187 128 N C 1.456 176.893 175.510 -0.122 0.000 1.099 128 N CA 0.732 53.709 53.050 -0.122 0.000 0.867 128 N CB 0.505 38.870 38.487 -0.203 0.000 0.974 128 N HN 0.503 nan 8.380 nan 0.000 0.477 129 I N -3.742 116.734 120.570 -0.157 0.000 4.244 129 I HA 0.271 4.444 4.170 0.006 0.000 0.318 129 I C 0.115 176.101 176.117 -0.218 0.000 1.282 129 I CA 0.027 61.189 61.300 -0.229 0.000 1.276 129 I CB 0.563 38.315 38.000 -0.414 0.000 1.183 129 I HN -0.345 nan 8.210 nan 0.000 0.431 130 V N 3.943 123.753 119.914 -0.173 0.000 2.628 130 V HA 0.243 4.366 4.120 0.006 0.000 0.306 130 V C 0.968 177.039 176.094 -0.039 0.000 1.045 130 V CA -0.548 61.692 62.300 -0.099 0.000 0.905 130 V CB 1.769 33.520 31.823 -0.120 0.000 0.997 130 V HN 0.455 nan 8.190 nan 0.000 0.436 131 N N 1.967 120.664 118.700 -0.006 0.000 2.521 131 N HA -0.035 4.708 4.740 0.006 0.000 0.188 131 N C -0.238 175.280 175.510 0.014 0.000 1.146 131 N CA 0.382 53.435 53.050 0.005 0.000 0.893 131 N CB 0.545 39.040 38.487 0.013 0.000 0.975 131 N HN 0.734 nan 8.380 nan 0.000 0.451 132 D N -0.191 120.216 120.400 0.013 0.000 2.362 132 D HA 0.239 4.882 4.640 0.006 0.000 0.232 132 D C -2.259 174.060 176.300 0.030 0.000 1.329 132 D CA -1.412 52.606 54.000 0.030 0.000 0.944 132 D CB 1.423 42.243 40.800 0.033 0.000 1.471 132 D HN -0.235 nan 8.370 nan 0.000 0.533 133 P HA -0.118 nan 4.420 nan 0.000 0.220 133 P C 1.163 178.529 177.300 0.110 0.000 1.144 133 P CA 0.748 63.883 63.100 0.058 0.000 0.800 133 P CB 0.301 32.153 31.700 0.253 0.000 0.772 134 S N -0.540 115.255 115.700 0.158 0.000 2.442 134 S HA -0.104 4.369 4.470 0.006 0.000 0.236 134 S C 1.908 176.569 174.600 0.101 0.000 1.007 134 S CA 1.345 59.649 58.200 0.174 0.000 0.965 134 S CB -1.137 62.135 63.200 0.120 0.000 0.773 134 S HN 0.164 nan 8.310 nan 0.000 0.504 135 V N -0.384 119.555 119.914 0.042 0.000 2.427 135 V HA -0.071 4.052 4.120 0.006 0.000 0.248 135 V C 1.989 178.079 176.094 -0.007 0.000 1.051 135 V CA 1.279 63.593 62.300 0.023 0.000 1.048 135 V CB -1.155 30.680 31.823 0.020 0.000 0.666 135 V HN 0.361 nan 8.190 nan 0.000 0.456 136 V N -0.565 119.292 119.914 -0.095 0.000 2.302 136 V HA -0.050 4.074 4.120 0.006 0.000 0.243 136 V C 2.414 178.416 176.094 -0.153 0.000 1.036 136 V CA 1.878 64.060 62.300 -0.197 0.000 1.020 136 V CB -0.919 30.634 31.823 -0.449 0.000 0.657 136 V HN 0.424 nan 8.190 nan 0.000 0.453 137 F N 0.789 120.752 119.950 0.021 0.000 2.216 137 F HA -0.122 4.408 4.527 0.005 0.000 0.300 137 F C 2.243 178.056 175.800 0.021 0.000 1.085 137 F CA 1.249 59.261 58.000 0.020 0.000 1.326 137 F CB -0.647 38.365 39.000 0.021 0.000 1.027 137 F HN 0.217 nan 8.300 nan 0.000 0.497 138 D N -0.608 119.907 120.400 0.191 0.000 2.317 138 D HA -0.123 4.521 4.640 0.006 0.000 0.211 138 D C 1.208 177.560 176.300 0.087 0.000 0.966 138 D CA 0.906 54.978 54.000 0.120 0.000 0.876 138 D CB -0.202 40.655 40.800 0.095 0.000 0.927 138 D HN 0.290 nan 8.370 nan 0.000 0.519 139 D N -0.054 120.392 120.400 0.076 0.000 2.325 139 D HA 0.077 4.720 4.640 0.006 0.000 0.225 139 D C 1.782 178.123 176.300 0.067 0.000 1.096 139 D CA 0.010 54.050 54.000 0.066 0.000 0.844 139 D CB 0.022 40.861 40.800 0.065 0.000 0.925 139 D HN 0.134 nan 8.370 nan 0.000 0.513 140 I N -0.833 119.784 120.570 0.079 0.000 2.270 140 I HA -0.164 4.009 4.170 0.006 0.000 0.239 140 I C 2.153 178.300 176.117 0.051 0.000 1.080 140 I CA 0.425 61.767 61.300 0.071 0.000 1.383 140 I CB -0.156 37.900 38.000 0.094 0.000 1.097 140 I HN -0.070 nan 8.210 nan 0.000 0.420 141 V N 1.072 121.016 119.914 0.050 0.000 2.490 141 V HA -0.249 3.874 4.120 0.006 0.000 0.250 141 V C 2.486 178.596 176.094 0.026 0.000 1.061 141 V CA 2.506 64.826 62.300 0.033 0.000 1.064 141 V CB -1.325 30.516 31.823 0.031 0.000 0.670 141 V HN 0.585 nan 8.190 nan 0.000 0.461 142 T N -1.798 112.775 114.554 0.032 0.000 2.978 142 T HA -0.043 4.311 4.350 0.006 0.000 0.262 142 T C 1.168 175.882 174.700 0.023 0.000 1.063 142 T CA 0.171 62.287 62.100 0.027 0.000 1.140 142 T CB -0.470 68.418 68.868 0.033 0.000 0.886 142 T HN 0.402 nan 8.240 nan 0.000 0.470 143 N N 2.791 121.508 118.700 0.029 0.000 2.355 143 N HA -0.102 4.641 4.740 0.006 0.000 0.282 143 N C 1.004 176.505 175.510 -0.016 0.000 1.374 143 N CA 0.146 53.207 53.050 0.019 0.000 0.929 143 N CB 0.437 38.948 38.487 0.040 0.000 1.278 143 N HN 0.389 nan 8.380 nan 0.000 0.491 144 E N 2.872 123.057 120.200 -0.024 0.000 2.209 144 E HA -0.270 4.084 4.350 0.006 0.000 0.196 144 E C 1.212 177.769 176.600 -0.073 0.000 0.993 144 E CA 1.153 57.532 56.400 -0.036 0.000 0.819 144 E CB 0.070 29.757 29.700 -0.022 0.000 0.745 144 E HN 0.691 nan 8.360 nan 0.000 0.477 145 Q N 0.655 120.369 119.800 -0.142 0.000 2.212 145 Q HA 0.037 4.380 4.340 0.006 0.000 0.199 145 Q C 2.010 177.927 176.000 -0.138 0.000 0.950 145 Q CA 0.514 56.192 55.803 -0.207 0.000 0.863 145 Q CB -0.051 28.354 28.738 -0.556 0.000 0.944 145 Q HN 0.232 nan 8.270 nan 0.000 0.465 146 I N 0.149 120.656 120.570 -0.104 0.000 2.202 146 I HA -0.229 3.945 4.170 0.006 0.000 0.242 146 I C 2.170 178.233 176.117 -0.090 0.000 1.091 146 I CA 1.071 62.295 61.300 -0.127 0.000 1.368 146 I CB -0.091 37.884 38.000 -0.041 0.000 1.058 146 I HN 0.209 nan 8.210 nan 0.000 0.410 147 Q N 0.464 120.237 119.800 -0.046 0.000 2.170 147 Q HA -0.255 4.088 4.340 0.006 0.000 0.203 147 Q C 2.062 178.043 176.000 -0.031 0.000 0.976 147 Q CA 1.696 57.484 55.803 -0.025 0.000 0.858 147 Q CB -0.142 28.588 28.738 -0.013 0.000 0.907 147 Q HN 0.343 nan 8.270 nan 0.000 0.433 148 K N 0.074 120.447 120.400 -0.044 0.000 1.973 148 K HA -0.158 4.165 4.320 0.006 0.000 0.210 148 K C 1.482 178.058 176.600 -0.041 0.000 1.045 148 K CA 1.411 57.677 56.287 -0.035 0.000 0.937 148 K CB -0.064 32.414 32.500 -0.037 0.000 0.721 148 K HN 0.064 nan 8.250 nan 0.000 0.438 149 R N 0.210 120.665 120.500 -0.073 0.000 2.343 149 R HA 0.128 4.471 4.340 0.006 0.000 0.202 149 R C 0.193 176.403 176.300 -0.150 0.000 1.023 149 R CA 0.958 56.996 56.100 -0.102 0.000 1.084 149 R CB -0.455 29.803 30.300 -0.071 0.000 0.956 149 R HN 0.200 nan 8.270 nan 0.000 0.478 150 A N -0.045 122.731 122.820 -0.074 0.000 2.543 150 A HA 0.140 4.463 4.320 0.006 0.000 0.279 150 A C -0.363 177.230 177.584 0.015 0.000 0.917 150 A CA -0.536 51.505 52.037 0.006 0.000 1.036 150 A CB -0.020 19.049 19.000 0.116 0.000 1.227 150 A HN 0.307 nan 8.150 nan 0.000 0.503 151 E N 0.317 120.519 120.200 0.003 0.000 2.373 151 E HA 0.387 4.740 4.350 0.006 0.000 0.267 151 E C 1.056 177.676 176.600 0.033 0.000 1.032 151 E CA 1.195 57.602 56.400 0.012 0.000 0.889 151 E CB 0.639 30.341 29.700 0.003 0.000 0.984 151 E HN 1.029 nan 8.360 nan 0.000 0.425 152 G N 4.233 113.056 108.800 0.039 0.000 2.259 152 G HA2 -0.260 3.704 3.960 0.006 0.000 0.217 152 G HA3 -0.260 3.704 3.960 0.006 0.000 0.217 152 G C 1.003 176.006 174.900 0.172 0.000 1.001 152 G CA 0.237 45.388 45.100 0.084 0.000 0.627 152 G HN 0.550 nan 8.290 nan 0.000 0.501 153 I N 2.050 122.691 120.570 0.119 0.000 2.141 153 I HA -0.099 4.074 4.170 0.006 0.000 0.236 153 I C 2.995 179.222 176.117 0.184 0.000 1.071 153 I CA 2.046 63.424 61.300 0.130 0.000 1.345 153 I CB -0.564 37.480 38.000 0.073 0.000 1.066 153 I HN 0.289 nan 8.210 nan 0.000 0.406 154 S N 0.201 115.994 115.700 0.155 0.000 2.400 154 S HA -0.185 4.288 4.470 0.006 0.000 0.232 154 S C 2.096 176.782 174.600 0.144 0.000 1.025 154 S CA 1.465 59.776 58.200 0.184 0.000 0.993 154 S CB -0.639 62.616 63.200 0.090 0.000 0.808 154 S HN 0.317 nan 8.310 nan 0.000 0.478 155 S N 1.168 116.901 115.700 0.055 0.000 2.368 155 S HA -0.139 4.334 4.470 0.006 0.000 0.226 155 S C 1.651 176.168 174.600 -0.139 0.000 1.044 155 S CA 1.731 59.887 58.200 -0.074 0.000 1.062 155 S CB -0.584 62.497 63.200 -0.199 0.000 0.931 155 S HN 0.659 nan 8.310 nan 0.000 0.440 156 Y N -0.303 119.955 120.300 -0.070 0.000 2.224 156 Y HA -0.117 4.436 4.550 0.005 0.000 0.289 156 Y C 2.241 178.093 175.900 -0.080 0.000 1.146 156 Y CA 1.146 59.173 58.100 -0.121 0.000 1.182 156 Y CB -0.670 37.641 38.460 -0.249 0.000 0.983 156 Y HN 0.266 nan 8.280 nan 0.000 0.524 157 Y N 0.346 120.714 120.300 0.112 0.000 2.133 157 Y HA -0.227 4.326 4.550 0.005 0.000 0.287 157 Y C 2.189 178.096 175.900 0.011 0.000 1.134 157 Y CA 1.349 59.473 58.100 0.040 0.000 1.133 157 Y CB -0.813 37.653 38.460 0.010 0.000 0.987 157 Y HN 0.107 nan 8.280 nan 0.000 0.502 158 D N -0.056 120.450 120.400 0.176 0.000 2.123 158 D HA -0.167 4.477 4.640 0.006 0.000 0.196 158 D C 1.904 178.239 176.300 0.058 0.000 0.992 158 D CA 1.627 55.677 54.000 0.083 0.000 0.833 158 D CB -0.291 40.538 40.800 0.049 0.000 0.954 158 D HN 0.497 nan 8.370 nan 0.000 0.455 159 E N -0.257 119.966 120.200 0.037 0.000 2.107 159 E HA -0.091 4.262 4.350 0.006 0.000 0.191 159 E C 2.014 178.649 176.600 0.058 0.000 0.982 159 E CA 0.055 56.472 56.400 0.028 0.000 0.809 159 E CB -0.019 29.666 29.700 -0.024 0.000 0.756 159 E HN 0.094 nan 8.360 nan 0.000 0.459 160 L N 1.359 122.624 121.223 0.069 0.000 2.017 160 L HA -0.169 4.174 4.340 0.006 0.000 0.208 160 L C 2.010 178.931 176.870 0.086 0.000 1.073 160 L CA 1.611 56.499 54.840 0.079 0.000 0.745 160 L CB -0.331 41.783 42.059 0.091 0.000 0.894 160 L HN 0.105 nan 8.230 nan 0.000 0.432 161 I N -0.504 120.115 120.570 0.083 0.000 2.179 161 I HA -0.303 3.870 4.170 0.006 0.000 0.242 161 I C 2.556 178.709 176.117 0.061 0.000 1.088 161 I CA 1.726 63.062 61.300 0.060 0.000 1.357 161 I CB -0.415 37.606 38.000 0.036 0.000 1.051 161 I HN 0.448 nan 8.210 nan 0.000 0.409 162 E N 1.076 121.317 120.200 0.069 0.000 2.031 162 E HA -0.249 4.105 4.350 0.006 0.000 0.193 162 E C 2.429 179.132 176.600 0.171 0.000 0.994 162 E CA 1.371 57.820 56.400 0.082 0.000 0.800 162 E CB -0.033 29.735 29.700 0.113 0.000 0.752 162 E HN 0.354 nan 8.360 nan 0.000 0.447 163 M N 0.215 119.924 119.600 0.182 0.000 2.108 163 M HA -0.166 4.317 4.480 0.006 0.000 0.261 163 M C 2.387 178.827 176.300 0.234 0.000 1.066 163 M CA 1.811 57.243 55.300 0.221 0.000 1.107 163 M CB -0.421 32.250 32.600 0.119 0.000 1.356 163 M HN 0.200 nan 8.290 nan 0.000 0.406 164 T N 0.174 114.826 114.554 0.164 0.000 2.720 164 T HA -0.126 4.227 4.350 0.006 0.000 0.268 164 T C 1.978 176.766 174.700 0.147 0.000 1.037 164 T CA 1.786 63.982 62.100 0.160 0.000 1.144 164 T CB -0.209 68.713 68.868 0.091 0.000 0.864 164 T HN 0.364 nan 8.240 nan 0.000 0.444 165 S N 0.216 115.984 115.700 0.113 0.000 2.348 165 S HA -0.094 4.379 4.470 0.006 0.000 0.221 165 S C 1.800 176.441 174.600 0.069 0.000 1.033 165 S CA 1.084 59.322 58.200 0.063 0.000 1.010 165 S CB -0.539 62.622 63.200 -0.066 0.000 0.891 165 S HN 0.484 nan 8.310 nan 0.000 0.442 166 Y N -0.065 120.306 120.300 0.119 0.000 2.151 166 Y HA -0.211 4.342 4.550 0.005 0.000 0.284 166 Y C 2.162 178.159 175.900 0.162 0.000 1.166 166 Y CA 1.384 59.551 58.100 0.112 0.000 1.163 166 Y CB -0.597 37.932 38.460 0.115 0.000 0.974 166 Y HN 0.461 nan 8.280 nan 0.000 0.511 167 W N -0.033 121.370 121.300 0.171 0.000 2.418 167 W HA -0.130 4.533 4.660 0.004 0.000 0.292 167 W C 2.221 178.813 176.519 0.123 0.000 1.213 167 W CA 2.018 59.428 57.345 0.109 0.000 1.283 167 W CB -0.824 28.659 29.460 0.039 0.000 1.119 167 W HN 0.195 nan 8.180 nan 0.000 0.542 168 H N -0.752 118.318 119.070 0.001 0.000 2.423 168 H HA -0.091 4.468 4.556 0.005 0.000 0.297 168 H C 2.145 177.377 175.328 -0.160 0.000 1.075 168 H CA 1.771 57.683 56.048 -0.227 0.000 1.342 168 H CB -0.004 29.737 29.762 -0.035 0.000 1.395 168 H HN 0.135 nan 8.280 nan 0.000 0.530 169 L N -0.227 121.030 121.223 0.057 0.000 2.102 169 L HA -0.052 4.292 4.340 0.006 0.000 0.202 169 L C 1.938 178.781 176.870 -0.046 0.000 1.076 169 L CA 0.733 55.570 54.840 -0.005 0.000 0.761 169 L CB -0.130 41.920 42.059 -0.016 0.000 0.921 169 L HN 0.246 nan 8.230 nan 0.000 0.444 170 L N -0.714 120.483 121.223 -0.042 0.000 2.298 170 L HA 0.284 4.627 4.340 0.006 0.000 0.209 170 L C 1.096 177.945 176.870 -0.036 0.000 1.084 170 L CA 0.466 55.203 54.840 -0.171 0.000 0.816 170 L CB -0.650 41.178 42.059 -0.386 0.000 0.967 170 L HN 0.423 nan 8.230 nan 0.000 0.460 171 G N 0.850 109.679 108.800 0.048 0.000 2.795 171 G HA2 -0.198 3.766 3.960 0.006 0.000 0.664 171 G HA3 -0.198 3.766 3.960 0.006 0.000 0.664 171 G C -0.452 174.671 174.900 0.372 0.000 1.381 171 G CA -0.749 44.411 45.100 0.101 0.000 0.853 171 G HN 0.170 nan 8.290 nan 0.000 0.545 172 E N 0.239 120.661 120.200 0.369 0.000 2.415 172 E HA 0.463 4.816 4.350 0.006 0.000 0.262 172 E C 0.885 177.586 176.600 0.168 0.000 1.038 172 E CA 1.367 57.947 56.400 0.299 0.000 0.921 172 E CB 0.900 30.744 29.700 0.240 0.000 0.950 172 E HN 1.919 nan 8.360 nan 0.000 0.438 173 G N 1.221 110.024 108.800 0.005 0.000 2.346 173 G HA2 -0.073 3.891 3.960 0.006 0.000 0.294 173 G HA3 -0.073 3.891 3.960 0.006 0.000 0.294 173 G C -1.033 173.617 174.900 -0.417 0.000 1.294 173 G CA -0.858 44.107 45.100 -0.224 0.000 0.962 173 G HN 0.421 nan 8.290 nan 0.000 0.508 174 T N 1.422 115.684 114.554 -0.486 0.000 2.797 174 T HA 0.768 5.122 4.350 0.006 0.000 0.279 174 T C -0.531 173.887 174.700 -0.469 0.000 0.991 174 T CA -0.447 61.447 62.100 -0.342 0.000 0.979 174 T CB 1.124 69.894 68.868 -0.164 0.000 0.943 174 T HN 0.575 nan 8.240 nan 0.000 0.444 175 H N 0.679 119.748 119.070 -0.001 0.000 2.864 175 H HA 0.565 5.124 4.556 0.005 0.000 0.354 175 H C -0.480 174.851 175.328 0.006 0.000 1.208 175 H CA -0.756 55.299 56.048 0.012 0.000 1.191 175 H CB 1.914 31.692 29.762 0.028 0.000 1.889 175 H HN 0.447 nan 8.280 nan 0.000 0.574 176 T N 1.723 116.375 114.554 0.164 0.000 2.791 176 T HA 0.388 4.741 4.350 0.006 0.000 0.288 176 T C -0.347 174.407 174.700 0.091 0.000 0.999 176 T CA -0.587 61.568 62.100 0.091 0.000 0.952 176 T CB 0.797 69.704 68.868 0.064 0.000 0.938 176 T HN 0.157 nan 8.240 nan 0.000 0.444 177 V N 4.585 124.547 119.914 0.079 0.000 2.407 177 V HA 0.352 4.476 4.120 0.006 0.000 0.291 177 V C -0.015 176.116 176.094 0.062 0.000 1.018 177 V CA -1.081 61.268 62.300 0.081 0.000 0.842 177 V CB 1.218 33.115 31.823 0.124 0.000 0.996 177 V HN 0.966 nan 8.190 nan 0.000 0.426 178 N N 4.194 122.924 118.700 0.050 0.000 2.727 178 N HA -0.222 4.521 4.740 0.006 0.000 0.249 178 N C 1.249 176.779 175.510 0.032 0.000 1.048 178 N CA 1.665 54.738 53.050 0.039 0.000 0.714 178 N CB -1.126 37.385 38.487 0.040 0.000 0.959 178 N HN 1.504 nan 8.380 nan 0.000 0.544 179 G N -2.133 106.685 108.800 0.031 0.000 2.212 179 G HA2 -0.378 3.585 3.960 0.006 0.000 0.266 179 G HA3 -0.378 3.585 3.960 0.006 0.000 0.266 179 G C 0.045 174.958 174.900 0.022 0.000 0.978 179 G CA 0.942 46.057 45.100 0.025 0.000 0.632 179 G HN 0.431 nan 8.290 nan 0.000 0.537 180 K N 1.192 121.608 120.400 0.027 0.000 2.118 180 K HA 0.566 4.889 4.320 0.006 0.000 0.267 180 K C 0.078 176.689 176.600 0.019 0.000 0.991 180 K CA -0.317 55.981 56.287 0.018 0.000 0.916 180 K CB 1.134 33.645 32.500 0.018 0.000 1.041 180 K HN 0.107 nan 8.250 nan 0.000 0.455 181 T N 1.423 115.980 114.554 0.005 0.000 2.817 181 T HA 0.330 4.683 4.350 0.006 0.000 0.293 181 T C -0.087 174.600 174.700 -0.021 0.000 0.964 181 T CA -0.490 61.610 62.100 -0.001 0.000 1.085 181 T CB 0.628 69.489 68.868 -0.012 0.000 0.921 181 T HN 0.166 nan 8.240 nan 0.000 0.502 182 V N 3.465 123.369 119.914 -0.017 0.000 2.638 182 V HA 0.478 4.601 4.120 0.006 0.000 0.306 182 V C 0.093 176.160 176.094 -0.045 0.000 1.052 182 V CA -0.821 61.432 62.300 -0.078 0.000 0.885 182 V CB 2.360 34.093 31.823 -0.151 0.000 0.999 182 V HN 0.914 nan 8.190 nan 0.000 0.424 183 T N 3.931 118.439 114.554 -0.077 0.000 2.797 183 T HA 0.617 4.970 4.350 0.006 0.000 0.279 183 T C -0.561 174.126 174.700 -0.022 0.000 0.991 183 T CA -0.348 61.718 62.100 -0.056 0.000 0.979 183 T CB 1.625 70.455 68.868 -0.063 0.000 0.943 183 T HN 0.363 nan 8.240 nan 0.000 0.444 184 V N 3.357 123.299 119.914 0.046 0.000 2.378 184 V HA 0.676 4.799 4.120 0.006 0.000 0.288 184 V C -0.122 176.019 176.094 0.078 0.000 1.016 184 V CA -0.661 61.706 62.300 0.112 0.000 0.840 184 V CB 1.566 33.564 31.823 0.293 0.000 0.994 184 V HN 0.909 nan 8.190 nan 0.000 0.431 185 S N 4.754 120.457 115.700 0.005 0.000 2.594 185 S HA 0.457 4.930 4.470 0.006 0.000 0.296 185 S C 0.357 174.855 174.600 -0.169 0.000 1.124 185 S CA -0.565 57.605 58.200 -0.051 0.000 1.011 185 S CB 1.704 64.866 63.200 -0.064 0.000 1.016 185 S HN 0.533 nan 8.310 nan 0.000 0.485 186 L N 5.154 126.237 121.223 -0.232 0.000 2.083 186 L HA 0.149 4.492 4.340 0.006 0.000 0.209 186 L C 2.515 179.105 176.870 -0.468 0.000 1.083 186 L CA 1.963 56.508 54.840 -0.493 0.000 0.752 186 L CB -0.865 40.959 42.059 -0.391 0.000 0.899 186 L HN 0.914 nan 8.230 nan 0.000 0.433 187 R N -0.709 119.622 120.500 -0.282 0.000 2.073 187 R HA -0.224 4.120 4.340 0.006 0.000 0.234 187 R C 2.234 178.403 176.300 -0.219 0.000 1.134 187 R CA 1.651 57.611 56.100 -0.233 0.000 0.952 187 R CB -0.199 30.014 30.300 -0.144 0.000 0.850 187 R HN 0.310 nan 8.270 nan 0.000 0.433 188 E N 0.214 120.307 120.200 -0.179 0.000 2.110 188 E HA -0.176 4.177 4.350 0.006 0.000 0.193 188 E C 1.685 178.194 176.600 -0.152 0.000 0.988 188 E CA 0.920 57.240 56.400 -0.133 0.000 0.804 188 E CB -0.224 29.417 29.700 -0.097 0.000 0.745 188 E HN 0.260 nan 8.360 nan 0.000 0.458 189 L N 0.856 121.929 121.223 -0.249 0.000 2.083 189 L HA -0.112 4.231 4.340 0.006 0.000 0.209 189 L C 1.753 178.479 176.870 -0.240 0.000 1.083 189 L CA 1.836 56.520 54.840 -0.260 0.000 0.752 189 L CB -0.298 41.469 42.059 -0.486 0.000 0.899 189 L HN 0.001 nan 8.230 nan 0.000 0.433 190 K N -0.736 119.411 120.400 -0.422 0.000 2.097 190 K HA -0.169 4.154 4.320 0.006 0.000 0.205 190 K C 2.130 178.704 176.600 -0.044 0.000 1.050 190 K CA 1.288 57.408 56.287 -0.279 0.000 0.938 190 K CB -0.054 32.242 32.500 -0.341 0.000 0.718 190 K HN 0.316 nan 8.250 nan 0.000 0.442 191 K N 0.779 121.141 120.400 -0.064 0.000 2.057 191 K HA -0.136 4.188 4.320 0.006 0.000 0.206 191 K C 2.072 178.716 176.600 0.073 0.000 1.050 191 K CA 1.151 57.446 56.287 0.014 0.000 0.935 191 K CB 0.030 32.520 32.500 -0.018 0.000 0.715 191 K HN -0.134 nan 8.250 nan 0.000 0.439 192 K N 1.191 121.610 120.400 0.032 0.000 2.057 192 K HA -0.137 4.187 4.320 0.006 0.000 0.207 192 K C 1.905 178.544 176.600 0.064 0.000 1.049 192 K CA 0.882 57.203 56.287 0.057 0.000 0.931 192 K CB -0.363 32.155 32.500 0.031 0.000 0.714 192 K HN 0.031 nan 8.250 nan 0.000 0.440 193 L N -0.405 120.857 121.223 0.065 0.000 2.017 193 L HA -0.159 4.184 4.340 0.006 0.000 0.208 193 L C 2.064 178.913 176.870 -0.035 0.000 1.073 193 L CA 1.704 56.542 54.840 -0.003 0.000 0.745 193 L CB -0.784 41.281 42.059 0.011 0.000 0.894 193 L HN 0.300 nan 8.230 nan 0.000 0.432 194 Y N -0.549 119.715 120.300 -0.060 0.000 2.114 194 Y HA -0.290 4.263 4.550 0.006 0.000 0.282 194 Y C 2.188 178.059 175.900 -0.048 0.000 1.165 194 Y CA 2.019 60.092 58.100 -0.045 0.000 1.148 194 Y CB -0.184 38.269 38.460 -0.012 0.000 0.972 194 Y HN 0.205 nan 8.280 nan 0.000 0.504 195 L N -0.728 120.540 121.223 0.075 0.000 2.217 195 L HA -0.181 4.163 4.340 0.006 0.000 0.211 195 L C 2.783 179.520 176.870 -0.221 0.000 1.107 195 L CA 1.338 56.160 54.840 -0.030 0.000 0.783 195 L CB -1.765 40.378 42.059 0.141 0.000 0.919 195 L HN 0.552 nan 8.230 nan 0.000 0.442 196 C N -0.862 118.351 119.300 -0.144 0.000 2.453 196 C HA -0.142 4.321 4.460 0.006 0.000 0.277 196 C C 2.795 177.589 174.990 -0.326 0.000 1.262 196 C CA 0.342 59.213 59.018 -0.244 0.000 1.718 196 C CB -0.804 26.847 27.740 -0.149 0.000 2.031 196 C HN 0.442 nan 8.230 nan 0.000 0.480 197 L N 0.699 121.771 121.223 -0.253 0.000 2.079 197 L HA -0.102 4.241 4.340 0.006 0.000 0.210 197 L C 2.420 179.138 176.870 -0.254 0.000 1.081 197 L CA 2.291 57.009 54.840 -0.202 0.000 0.752 197 L CB -0.911 41.014 42.059 -0.223 0.000 0.896 197 L HN 0.405 nan 8.230 nan 0.000 0.433 198 M N -1.802 117.566 119.600 -0.386 0.000 2.254 198 M HA -0.092 4.391 4.480 0.006 0.000 0.265 198 M C 2.225 178.272 176.300 -0.421 0.000 1.066 198 M CA 1.481 56.564 55.300 -0.361 0.000 1.123 198 M CB -0.263 32.119 32.600 -0.363 0.000 1.388 198 M HN 0.127 nan 8.290 nan 0.000 0.425 199 S N -0.655 114.735 115.700 -0.516 0.000 2.387 199 S HA -0.058 4.415 4.470 0.006 0.000 0.226 199 S C 1.876 176.242 174.600 -0.390 0.000 1.026 199 S CA 1.297 59.138 58.200 -0.599 0.000 0.972 199 S CB -0.503 62.139 63.200 -0.930 0.000 0.814 199 S HN 0.397 nan 8.310 nan 0.000 0.477 200 V N 2.690 122.443 119.914 -0.268 0.000 2.407 200 V HA -0.181 3.942 4.120 0.006 0.000 0.248 200 V C 2.268 178.372 176.094 0.017 0.000 1.055 200 V CA 1.873 64.149 62.300 -0.041 0.000 1.049 200 V CB -0.926 30.984 31.823 0.144 0.000 0.662 200 V HN 0.482 nan 8.190 nan 0.000 0.455 201 N N 0.596 119.260 118.700 -0.059 0.000 2.104 201 N HA -0.167 4.576 4.740 0.006 0.000 0.190 201 N C 1.752 177.202 175.510 -0.100 0.000 1.024 201 N CA 1.690 54.725 53.050 -0.024 0.000 0.853 201 N CB -0.300 38.171 38.487 -0.027 0.000 1.008 201 N HN 0.415 nan 8.380 nan 0.000 0.424 202 A N 0.503 123.087 122.820 -0.392 0.000 1.877 202 A HA -0.079 4.244 4.320 0.006 0.000 0.216 202 A C 2.059 179.529 177.584 -0.189 0.000 1.186 202 A CA 1.286 52.992 52.037 -0.552 0.000 0.620 202 A CB -1.012 17.426 19.000 -0.937 0.000 0.822 202 A HN 0.413 nan 8.150 nan 0.000 0.443 203 L N 0.334 121.474 121.223 -0.138 0.000 1.990 203 L HA -0.186 4.157 4.340 0.006 0.000 0.213 203 L C 2.076 179.013 176.870 0.112 0.000 1.072 203 L CA 2.585 57.396 54.840 -0.048 0.000 0.755 203 L CB -1.353 40.696 42.059 -0.016 0.000 0.889 203 L HN 0.438 nan 8.230 nan 0.000 0.432 204 E N -0.008 120.328 120.200 0.227 0.000 2.153 204 E HA -0.129 4.224 4.350 0.006 0.000 0.194 204 E C 2.131 178.951 176.600 0.367 0.000 0.988 204 E CA 1.353 57.985 56.400 0.387 0.000 0.811 204 E CB -0.329 29.572 29.700 0.335 0.000 0.746 204 E HN 0.659 nan 8.360 nan 0.000 0.466 205 A N 0.002 122.953 122.820 0.218 0.000 1.930 205 A HA -0.009 4.314 4.320 0.006 0.000 0.215 205 A C 1.988 179.572 177.584 -0.000 0.000 1.176 205 A CA 0.979 53.098 52.037 0.136 0.000 0.632 205 A CB 0.048 19.144 19.000 0.160 0.000 0.819 205 A HN 0.150 nan 8.150 nan 0.000 0.445 206 I N -2.395 118.231 120.570 0.093 0.000 4.398 206 I HA 0.111 4.284 4.170 0.006 0.000 0.310 206 I C 2.018 178.239 176.117 0.173 0.000 1.232 206 I CA 0.047 61.387 61.300 0.066 0.000 1.312 206 I CB -0.028 38.001 38.000 0.048 0.000 1.347 206 I HN 0.027 nan 8.210 nan 0.000 0.454 207 R N 0.266 120.804 120.500 0.063 0.000 2.170 207 R HA -0.142 4.201 4.340 0.006 0.000 0.242 207 R C 1.747 177.921 176.300 -0.210 0.000 1.145 207 R CA 1.587 57.635 56.100 -0.087 0.000 0.984 207 R CB -0.434 29.708 30.300 -0.263 0.000 0.869 207 R HN 0.266 nan 8.270 nan 0.000 0.455 208 F N -1.220 118.671 119.950 -0.098 0.000 2.473 208 F HA 0.037 4.567 4.527 0.005 0.000 0.294 208 F C 1.670 176.933 175.800 -0.894 0.000 1.103 208 F CA 0.246 57.871 58.000 -0.625 0.000 1.442 208 F CB -0.361 38.008 39.000 -1.051 0.000 1.097 208 F HN -0.110 nan 8.300 nan 0.000 0.547 209 Y N 0.180 120.350 120.300 -0.218 0.000 2.193 209 Y HA -0.249 4.304 4.550 0.006 0.000 0.285 209 Y C 2.520 178.579 175.900 0.265 0.000 1.166 209 Y CA 1.615 59.766 58.100 0.086 0.000 1.181 209 Y CB -1.412 37.175 38.460 0.211 0.000 0.976 209 Y HN -0.025 nan 8.280 nan 0.000 0.520 210 V N -2.560 117.555 119.914 0.336 0.000 2.719 210 V HA -0.054 4.069 4.120 0.006 0.000 0.252 210 V C 2.276 178.571 176.094 0.335 0.000 1.065 210 V CA 1.107 63.628 62.300 0.368 0.000 1.086 210 V CB -1.442 30.613 31.823 0.385 0.000 0.700 210 V HN 0.315 nan 8.190 nan 0.000 0.467 211 A N 0.232 123.205 122.820 0.255 0.000 1.897 211 A HA 0.020 4.343 4.320 0.006 0.000 0.215 211 A C 1.985 179.728 177.584 0.265 0.000 1.181 211 A CA 1.366 53.558 52.037 0.259 0.000 0.620 211 A CB -0.675 18.440 19.000 0.191 0.000 0.821 211 A HN 0.411 nan 8.150 nan 0.000 0.443 212 F N 0.456 120.425 119.950 0.033 0.000 2.095 212 F HA -0.141 4.390 4.527 0.005 0.000 0.298 212 F C 2.906 178.654 175.800 -0.086 0.000 1.104 212 F CA 0.491 58.373 58.000 -0.197 0.000 1.232 212 F CB -1.349 37.569 39.000 -0.136 0.000 0.987 212 F HN 0.291 nan 8.300 nan 0.000 0.475 213 A N -0.801 122.243 122.820 0.372 0.000 1.940 213 A HA -0.213 4.110 4.320 0.006 0.000 0.219 213 A C 2.469 180.268 177.584 0.358 0.000 1.176 213 A CA 1.837 54.077 52.037 0.337 0.000 0.631 213 A CB -1.440 17.659 19.000 0.165 0.000 0.814 213 A HN 0.464 nan 8.150 nan 0.000 0.446 214 C N -0.880 118.603 119.300 0.306 0.000 2.462 214 C HA -0.058 4.405 4.460 0.006 0.000 0.278 214 C C 3.257 178.458 174.990 0.352 0.000 1.253 214 C CA 1.274 60.478 59.018 0.311 0.000 1.713 214 C CB -1.224 26.726 27.740 0.349 0.000 2.049 214 C HN 0.642 nan 8.230 nan 0.000 0.477 215 S N 1.028 116.893 115.700 0.274 0.000 2.372 215 S HA -0.196 4.277 4.470 0.006 0.000 0.227 215 S C 1.449 176.105 174.600 0.093 0.000 1.044 215 S CA 1.789 60.104 58.200 0.192 0.000 1.050 215 S CB -0.546 62.565 63.200 -0.149 0.000 0.901 215 S HN 0.500 nan 8.310 nan 0.000 0.447 216 F N 1.739 121.701 119.950 0.021 0.000 2.293 216 F HA 0.093 4.623 4.527 0.005 0.000 0.300 216 F C 2.517 178.144 175.800 -0.289 0.000 1.086 216 F CA -0.101 57.715 58.000 -0.307 0.000 1.375 216 F CB -1.284 37.584 39.000 -0.219 0.000 1.045 216 F HN 0.186 nan 8.300 nan 0.000 0.516 217 A N -0.384 122.490 122.820 0.091 0.000 1.902 217 A HA -0.165 4.159 4.320 0.006 0.000 0.217 217 A C 2.095 179.528 177.584 -0.252 0.000 1.181 217 A CA 1.235 53.113 52.037 -0.265 0.000 0.623 217 A CB -1.271 17.665 19.000 -0.108 0.000 0.818 217 A HN 0.255 nan 8.150 nan 0.000 0.443 218 F N 0.306 120.206 119.950 -0.082 0.000 2.095 218 F HA -0.157 4.373 4.527 0.005 0.000 0.298 218 F C 2.790 178.518 175.800 -0.120 0.000 1.104 218 F CA 1.216 59.165 58.000 -0.084 0.000 1.232 218 F CB -0.582 38.393 39.000 -0.042 0.000 0.987 218 F HN 0.255 nan 8.300 nan 0.000 0.475 219 A N -0.672 122.165 122.820 0.027 0.000 2.019 219 A HA -0.141 4.183 4.320 0.006 0.000 0.219 219 A C 2.096 179.693 177.584 0.022 0.000 1.164 219 A CA 1.429 53.427 52.037 -0.065 0.000 0.644 219 A CB -0.486 18.258 19.000 -0.427 0.000 0.805 219 A HN 0.323 nan 8.150 nan 0.000 0.449 220 E N -0.332 119.815 120.200 -0.088 0.000 2.299 220 E HA -0.041 4.312 4.350 0.006 0.000 0.193 220 E C 1.035 177.584 176.600 -0.085 0.000 0.998 220 E CA 0.297 56.652 56.400 -0.076 0.000 0.851 220 E CB -0.009 29.476 29.700 -0.358 0.000 0.795 220 E HN 0.457 nan 8.360 nan 0.000 0.492 221 R N 0.744 121.196 120.500 -0.080 0.000 2.426 221 R HA 0.110 4.453 4.340 0.006 0.000 0.263 221 R C -0.184 176.115 176.300 -0.002 0.000 0.961 221 R CA -0.060 56.006 56.100 -0.056 0.000 1.086 221 R CB -0.120 30.140 30.300 -0.066 0.000 1.186 221 R HN 0.150 nan 8.270 nan 0.000 0.537 222 E N 0.621 120.837 120.200 0.027 0.000 2.513 222 E HA -0.197 4.157 4.350 0.006 0.000 0.257 222 E C -0.917 175.705 176.600 0.038 0.000 1.098 222 E CA 0.432 56.861 56.400 0.047 0.000 0.752 222 E CB -1.433 28.286 29.700 0.033 0.000 1.324 222 E HN 0.255 nan 8.360 nan 0.000 0.403 223 L N -0.496 120.756 121.223 0.048 0.000 2.354 223 L HA 0.518 4.861 4.340 0.006 0.000 0.264 223 L C 0.341 177.203 176.870 -0.014 0.000 1.008 223 L CA -1.390 53.462 54.840 0.020 0.000 0.819 223 L CB 1.158 43.258 42.059 0.068 0.000 1.339 223 L HN 0.000 nan 8.230 nan 0.000 0.420 224 M N 0.732 120.263 119.600 -0.115 0.000 2.253 224 M HA -0.171 4.312 4.480 0.006 0.000 0.195 224 M C 0.771 177.041 176.300 -0.050 0.000 0.512 224 M CA 0.563 55.755 55.300 -0.180 0.000 0.442 224 M CB -1.793 30.582 32.600 -0.375 0.000 1.189 224 M HN 0.704 nan 8.290 nan 0.000 0.923 225 E N -0.806 119.393 120.200 -0.002 0.000 2.285 225 E HA 0.072 4.426 4.350 0.006 0.000 0.194 225 E C 1.932 178.571 176.600 0.065 0.000 0.997 225 E CA 1.286 57.723 56.400 0.061 0.000 0.845 225 E CB 0.163 29.915 29.700 0.087 0.000 0.782 225 E HN 0.786 nan 8.360 nan 0.000 0.491 226 G N 2.008 110.828 108.800 0.033 0.000 2.395 226 G HA2 -0.252 3.711 3.960 0.006 0.000 0.214 226 G HA3 -0.252 3.711 3.960 0.006 0.000 0.214 226 G C 1.470 176.404 174.900 0.057 0.000 1.177 226 G CA 0.481 45.609 45.100 0.046 0.000 0.794 226 G HN 0.249 nan 8.290 nan 0.000 0.532 227 N N 1.573 120.305 118.700 0.053 0.000 2.061 227 N HA -0.183 4.560 4.740 0.006 0.000 0.193 227 N C 2.455 177.996 175.510 0.052 0.000 1.030 227 N CA 1.707 54.815 53.050 0.096 0.000 0.856 227 N CB -0.260 38.341 38.487 0.190 0.000 1.023 227 N HN 0.213 nan 8.380 nan 0.000 0.424 228 A N 1.162 124.011 122.820 0.049 0.000 1.940 228 A HA -0.141 4.182 4.320 0.006 0.000 0.219 228 A C 2.231 179.902 177.584 0.145 0.000 1.176 228 A CA 1.381 53.459 52.037 0.068 0.000 0.631 228 A CB -0.387 18.651 19.000 0.062 0.000 0.814 228 A HN 0.415 nan 8.150 nan 0.000 0.446 229 K N -0.583 119.881 120.400 0.106 0.000 2.097 229 K HA -0.000 4.323 4.320 0.006 0.000 0.205 229 K C 1.805 178.343 176.600 -0.103 0.000 1.050 229 K CA 1.346 57.662 56.287 0.048 0.000 0.938 229 K CB -0.312 32.203 32.500 0.025 0.000 0.718 229 K HN 0.532 nan 8.250 nan 0.000 0.442 230 I N 1.221 121.732 120.570 -0.098 0.000 2.163 230 I HA -0.273 3.900 4.170 0.006 0.000 0.240 230 I C 2.100 178.038 176.117 -0.299 0.000 1.081 230 I CA 0.862 62.022 61.300 -0.233 0.000 1.353 230 I CB -0.264 37.717 38.000 -0.033 0.000 1.054 230 I HN 0.085 nan 8.210 nan 0.000 0.407 231 I N 0.681 121.137 120.570 -0.189 0.000 2.248 231 I HA -0.318 3.855 4.170 0.006 0.000 0.248 231 I C 2.596 178.498 176.117 -0.359 0.000 1.107 231 I CA 1.549 62.657 61.300 -0.319 0.000 1.373 231 I CB -1.366 36.350 38.000 -0.473 0.000 1.055 231 I HN 0.304 nan 8.210 nan 0.000 0.418 232 R N 0.482 120.916 120.500 -0.111 0.000 2.081 232 R HA -0.141 4.202 4.340 0.006 0.000 0.235 232 R C 2.428 178.549 176.300 -0.298 0.000 1.131 232 R CA 1.226 57.314 56.100 -0.021 0.000 0.960 232 R CB -0.123 30.219 30.300 0.070 0.000 0.856 232 R HN 0.308 nan 8.270 nan 0.000 0.436 233 L N 0.131 121.051 121.223 -0.505 0.000 2.056 233 L HA -0.174 4.170 4.340 0.006 0.000 0.207 233 L C 2.389 178.945 176.870 -0.523 0.000 1.078 233 L CA 1.105 55.493 54.840 -0.754 0.000 0.749 233 L CB -0.304 40.795 42.059 -1.601 0.000 0.901 233 L HN 0.248 nan 8.230 nan 0.000 0.433 234 I N -0.101 120.166 120.570 -0.506 0.000 2.163 234 I HA -0.331 3.842 4.170 0.006 0.000 0.243 234 I C 2.790 178.683 176.117 -0.373 0.000 1.085 234 I CA 1.316 62.337 61.300 -0.465 0.000 1.347 234 I CB -0.403 37.269 38.000 -0.546 0.000 1.044 234 I HN 0.231 nan 8.210 nan 0.000 0.408 235 A N 0.655 123.186 122.820 -0.482 0.000 1.940 235 A HA -0.264 4.060 4.320 0.006 0.000 0.219 235 A C 2.444 179.932 177.584 -0.159 0.000 1.176 235 A CA 1.779 53.567 52.037 -0.414 0.000 0.631 235 A CB -0.696 17.876 19.000 -0.714 0.000 0.814 235 A HN 0.396 nan 8.150 nan 0.000 0.446 236 R N -0.411 119.973 120.500 -0.194 0.000 2.120 236 R HA -0.169 4.174 4.340 0.006 0.000 0.234 236 R C 1.113 177.396 176.300 -0.029 0.000 1.123 236 R CA 1.836 57.848 56.100 -0.147 0.000 0.975 236 R CB -0.391 29.711 30.300 -0.330 0.000 0.866 236 R HN 0.456 nan 8.270 nan 0.000 0.446 237 D N 0.657 121.062 120.400 0.008 0.000 2.103 237 D HA -0.127 4.516 4.640 0.006 0.000 0.199 237 D C 1.817 177.918 176.300 -0.332 0.000 0.978 237 D CA 0.959 54.995 54.000 0.060 0.000 0.829 237 D CB -0.148 40.838 40.800 0.309 0.000 0.981 237 D HN 0.255 nan 8.370 nan 0.000 0.464 238 E N 1.032 121.095 120.200 -0.227 0.000 2.160 238 E HA -0.146 4.208 4.350 0.006 0.000 0.195 238 E C 2.045 178.675 176.600 0.050 0.000 0.991 238 E CA 0.716 57.026 56.400 -0.149 0.000 0.810 238 E CB -0.264 29.436 29.700 0.001 0.000 0.742 238 E HN 0.221 nan 8.360 nan 0.000 0.466 239 A N 1.274 124.155 122.820 0.101 0.000 1.933 239 A HA -0.125 4.198 4.320 0.006 0.000 0.218 239 A C 2.353 180.035 177.584 0.163 0.000 1.175 239 A CA 0.934 53.073 52.037 0.171 0.000 0.628 239 A CB -0.614 18.482 19.000 0.161 0.000 0.814 239 A HN 0.183 nan 8.150 nan 0.000 0.444 240 L N -1.444 119.881 121.223 0.170 0.000 2.056 240 L HA -0.194 4.150 4.340 0.006 0.000 0.207 240 L C 2.591 179.657 176.870 0.325 0.000 1.078 240 L CA 1.626 56.610 54.840 0.240 0.000 0.749 240 L CB -0.709 41.573 42.059 0.371 0.000 0.901 240 L HN 0.595 nan 8.230 nan 0.000 0.433 241 H N -0.620 118.556 119.070 0.178 0.000 2.319 241 H HA -0.280 4.280 4.556 0.006 0.000 0.297 241 H C 2.279 177.572 175.328 -0.059 0.000 1.097 241 H CA 1.556 57.563 56.048 -0.069 0.000 1.285 241 H CB -0.034 29.624 29.762 -0.173 0.000 1.368 241 H HN 0.293 nan 8.280 nan 0.000 0.495 242 L N 0.519 121.862 121.223 0.200 0.000 2.017 242 L HA -0.171 4.172 4.340 0.006 0.000 0.208 242 L C 2.287 179.241 176.870 0.141 0.000 1.073 242 L CA 1.565 56.503 54.840 0.164 0.000 0.745 242 L CB -0.416 41.760 42.059 0.194 0.000 0.894 242 L HN 0.168 nan 8.230 nan 0.000 0.432 243 T N -0.168 114.474 114.554 0.145 0.000 2.759 243 T HA -0.149 4.205 4.350 0.006 0.000 0.269 243 T C 1.585 176.384 174.700 0.165 0.000 1.042 243 T CA 1.346 63.538 62.100 0.153 0.000 1.140 243 T CB -0.674 68.248 68.868 0.090 0.000 0.864 243 T HN 0.689 nan 8.240 nan 0.000 0.455 244 G N 1.153 110.009 108.800 0.093 0.000 2.408 244 G HA2 -0.194 3.769 3.960 0.006 0.000 0.217 244 G HA3 -0.194 3.769 3.960 0.006 0.000 0.217 244 G C 1.827 176.858 174.900 0.218 0.000 1.150 244 G CA 1.533 46.698 45.100 0.109 0.000 0.776 244 G HN 0.617 nan 8.290 nan 0.000 0.542 245 T N -1.613 113.022 114.554 0.134 0.000 2.942 245 T HA -0.005 4.348 4.350 0.006 0.000 0.265 245 T C 2.201 176.984 174.700 0.137 0.000 1.062 245 T CA 1.231 63.422 62.100 0.152 0.000 1.139 245 T CB -0.218 68.715 68.868 0.109 0.000 0.883 245 T HN 0.342 nan 8.240 nan 0.000 0.468 246 Q N 0.075 119.941 119.800 0.110 0.000 2.084 246 Q HA -0.139 4.204 4.340 0.006 0.000 0.202 246 Q C 2.436 178.421 176.000 -0.026 0.000 0.978 246 Q CA 1.555 57.379 55.803 0.035 0.000 0.844 246 Q CB -0.247 28.492 28.738 0.002 0.000 0.898 246 Q HN 0.714 nan 8.270 nan 0.000 0.426 247 H N -0.299 118.780 119.070 0.014 0.000 2.357 247 H HA -0.073 4.486 4.556 0.005 0.000 0.301 247 H C 2.117 177.471 175.328 0.044 0.000 1.082 247 H CA 1.234 57.263 56.048 -0.031 0.000 1.342 247 H CB -0.014 29.639 29.762 -0.182 0.000 1.389 247 H HN 0.286 nan 8.280 nan 0.000 0.511 248 M N 0.307 120.074 119.600 0.278 0.000 2.065 248 M HA -0.179 4.304 4.480 0.006 0.000 0.259 248 M C 2.472 178.889 176.300 0.194 0.000 1.069 248 M CA 1.437 56.922 55.300 0.308 0.000 1.110 248 M CB -0.172 32.650 32.600 0.371 0.000 1.328 248 M HN 0.142 nan 8.290 nan 0.000 0.405 249 L N -0.194 121.110 121.223 0.136 0.000 2.046 249 L HA -0.259 4.085 4.340 0.006 0.000 0.208 249 L C 2.112 179.052 176.870 0.116 0.000 1.077 249 L CA 1.013 55.915 54.840 0.102 0.000 0.747 249 L CB -0.914 41.162 42.059 0.028 0.000 0.896 249 L HN 0.348 nan 8.230 nan 0.000 0.432 250 N N 0.046 118.773 118.700 0.045 0.000 2.244 250 N HA -0.113 4.630 4.740 0.006 0.000 0.183 250 N C 1.936 177.467 175.510 0.036 0.000 1.016 250 N CA 1.126 54.185 53.050 0.016 0.000 0.866 250 N CB -0.238 38.202 38.487 -0.078 0.000 0.980 250 N HN 0.289 nan 8.380 nan 0.000 0.430 251 L N 0.426 121.670 121.223 0.034 0.000 2.109 251 L HA -0.035 4.308 4.340 0.006 0.000 0.207 251 L C 2.187 179.105 176.870 0.081 0.000 1.086 251 L CA 0.585 55.437 54.840 0.020 0.000 0.760 251 L CB -0.313 41.678 42.059 -0.113 0.000 0.910 251 L HN 0.108 nan 8.230 nan 0.000 0.437 252 L N -0.538 120.766 121.223 0.135 0.000 2.046 252 L HA -0.235 4.108 4.340 0.006 0.000 0.208 252 L C 2.798 179.760 176.870 0.153 0.000 1.077 252 L CA 1.110 56.065 54.840 0.191 0.000 0.747 252 L CB -0.404 41.832 42.059 0.294 0.000 0.896 252 L HN 0.233 nan 8.230 nan 0.000 0.432 253 R N 0.606 121.192 120.500 0.145 0.000 2.096 253 R HA -0.157 4.186 4.340 0.006 0.000 0.235 253 R C 2.491 178.829 176.300 0.065 0.000 1.127 253 R CA 1.677 57.836 56.100 0.099 0.000 0.968 253 R CB -0.448 29.910 30.300 0.097 0.000 0.861 253 R HN 0.448 nan 8.270 nan 0.000 0.440 254 S N -1.106 114.634 115.700 0.066 0.000 2.469 254 S HA 0.015 4.489 4.470 0.006 0.000 0.238 254 S C 1.532 176.169 174.600 0.061 0.000 0.998 254 S CA 0.850 59.084 58.200 0.057 0.000 0.957 254 S CB -0.449 62.789 63.200 0.062 0.000 0.764 254 S HN 0.663 nan 8.310 nan 0.000 0.514 255 G N 0.414 109.257 108.800 0.073 0.000 2.148 255 G HA2 -0.181 3.782 3.960 0.006 0.000 0.254 255 G HA3 -0.181 3.782 3.960 0.006 0.000 0.254 255 G C 0.735 175.688 174.900 0.088 0.000 0.981 255 G CA 0.178 45.320 45.100 0.070 0.000 0.670 255 G HN 1.333 nan 8.290 nan 0.000 0.528 256 A N -0.974 121.913 122.820 0.112 0.000 2.178 256 A HA 0.472 4.796 4.320 0.006 0.000 0.211 256 A C 1.369 179.066 177.584 0.188 0.000 1.157 256 A CA 1.840 53.960 52.037 0.139 0.000 0.780 256 A CB 0.030 19.125 19.000 0.159 0.000 0.828 256 A HN 0.555 nan 8.150 nan 0.000 0.476 257 D N -0.339 120.179 120.400 0.197 0.000 2.772 257 D HA 0.146 4.789 4.640 0.006 0.000 0.255 257 D C -0.074 176.331 176.300 0.175 0.000 1.206 257 D CA -0.153 53.989 54.000 0.237 0.000 1.126 257 D CB 0.175 41.125 40.800 0.250 0.000 1.012 257 D HN 0.063 nan 8.370 nan 0.000 0.322 258 D N -0.894 119.614 120.400 0.180 0.000 2.383 258 D HA 0.124 4.767 4.640 0.006 0.000 0.252 258 D C -1.888 174.476 176.300 0.108 0.000 1.166 258 D CA -1.521 52.566 54.000 0.146 0.000 0.879 258 D CB 1.553 42.462 40.800 0.182 0.000 1.164 258 D HN -0.036 nan 8.370 nan 0.000 0.462 259 P HA -0.053 nan 4.420 nan 0.000 0.221 259 P C 0.972 178.288 177.300 0.026 0.000 1.150 259 P CA 0.613 63.742 63.100 0.050 0.000 0.800 259 P CB 0.275 31.998 31.700 0.039 0.000 0.787 260 E N -0.856 119.357 120.200 0.022 0.000 2.204 260 E HA -0.106 4.248 4.350 0.006 0.000 0.194 260 E C 1.678 178.263 176.600 -0.026 0.000 0.989 260 E CA 0.831 57.224 56.400 -0.012 0.000 0.824 260 E CB -0.192 29.492 29.700 -0.026 0.000 0.756 260 E HN 0.071 nan 8.360 nan 0.000 0.477 261 M N -0.213 119.396 119.600 0.016 0.000 2.319 261 M HA -0.058 4.426 4.480 0.006 0.000 0.265 261 M C 2.206 178.480 176.300 -0.045 0.000 1.068 261 M CA 0.797 56.103 55.300 0.011 0.000 1.118 261 M CB -0.617 32.061 32.600 0.129 0.000 1.395 261 M HN 0.107 nan 8.290 nan 0.000 0.435 262 A N -0.148 122.666 122.820 -0.010 0.000 1.968 262 A HA -0.122 4.202 4.320 0.006 0.000 0.217 262 A C 2.057 179.600 177.584 -0.068 0.000 1.169 262 A CA 1.258 53.282 52.037 -0.023 0.000 0.638 262 A CB -0.449 18.559 19.000 0.013 0.000 0.812 262 A HN 0.519 nan 8.150 nan 0.000 0.446 263 E N -0.361 119.798 120.200 -0.068 0.000 2.107 263 E HA -0.080 4.273 4.350 0.006 0.000 0.191 263 E C 1.793 178.316 176.600 -0.128 0.000 0.982 263 E CA 0.948 57.301 56.400 -0.079 0.000 0.809 263 E CB -0.207 29.456 29.700 -0.061 0.000 0.756 263 E HN 0.681 nan 8.360 nan 0.000 0.459 264 I N 1.184 121.649 120.570 -0.175 0.000 2.252 264 I HA -0.259 3.914 4.170 0.006 0.000 0.245 264 I C 2.538 178.393 176.117 -0.438 0.000 1.102 264 I CA 0.919 62.063 61.300 -0.260 0.000 1.385 264 I CB -0.259 37.588 38.000 -0.254 0.000 1.064 264 I HN 0.072 nan 8.210 nan 0.000 0.414 265 A N 0.216 122.682 122.820 -0.589 0.000 1.883 265 A HA -0.235 4.089 4.320 0.006 0.000 0.217 265 A C 2.310 179.747 177.584 -0.246 0.000 1.186 265 A CA 1.677 53.303 52.037 -0.684 0.000 0.624 265 A CB -0.493 18.313 19.000 -0.323 0.000 0.822 265 A HN 0.329 nan 8.150 nan 0.000 0.444 266 E N 0.157 120.264 120.200 -0.155 0.000 2.031 266 E HA -0.200 4.153 4.350 0.006 0.000 0.193 266 E C 2.077 178.633 176.600 -0.074 0.000 0.994 266 E CA 1.558 57.911 56.400 -0.079 0.000 0.800 266 E CB -0.440 29.224 29.700 -0.060 0.000 0.752 266 E HN 0.906 nan 8.360 nan 0.000 0.447 267 E N -0.679 119.466 120.200 -0.093 0.000 2.338 267 E HA -0.122 4.232 4.350 0.006 0.000 0.197 267 E C 1.797 178.366 176.600 -0.052 0.000 1.007 267 E CA 0.856 57.216 56.400 -0.068 0.000 0.849 267 E CB -0.231 29.430 29.700 -0.065 0.000 0.774 267 E HN 0.126 nan 8.360 nan 0.000 0.506 268 C N 0.977 120.236 119.300 -0.068 0.000 2.791 268 C HA 0.189 4.653 4.460 0.006 0.000 0.270 268 C C 2.181 177.212 174.990 0.068 0.000 1.257 268 C CA -0.611 58.410 59.018 0.005 0.000 1.699 268 C CB -0.668 27.081 27.740 0.016 0.000 1.904 268 C HN 0.423 nan 8.230 nan 0.000 0.603 269 K N 1.229 121.656 120.400 0.045 0.000 2.127 269 K HA -0.323 4.000 4.320 0.006 0.000 0.212 269 K C 2.057 178.721 176.600 0.107 0.000 1.050 269 K CA 2.006 58.343 56.287 0.084 0.000 0.929 269 K CB -0.106 32.416 32.500 0.036 0.000 0.715 269 K HN 0.403 nan 8.250 nan 0.000 0.457 270 Q N 0.755 120.591 119.800 0.061 0.000 2.124 270 Q HA -0.157 4.187 4.340 0.006 0.000 0.202 270 Q C 1.599 177.684 176.000 0.141 0.000 0.977 270 Q CA 1.839 57.681 55.803 0.066 0.000 0.850 270 Q CB 0.096 28.838 28.738 0.006 0.000 0.901 270 Q HN 0.396 nan 8.270 nan 0.000 0.429 271 E N -0.912 119.364 120.200 0.127 0.000 2.112 271 E HA -0.122 4.231 4.350 0.006 0.000 0.190 271 E C 2.266 178.964 176.600 0.163 0.000 0.979 271 E CA 0.961 57.443 56.400 0.137 0.000 0.814 271 E CB -0.620 29.152 29.700 0.120 0.000 0.762 271 E HN 0.358 nan 8.360 nan 0.000 0.460 272 C N 1.255 120.670 119.300 0.192 0.000 2.393 272 C HA -0.207 4.256 4.460 0.006 0.000 0.276 272 C C 2.572 177.725 174.990 0.270 0.000 1.215 272 C CA 1.048 60.195 59.018 0.216 0.000 1.743 272 C CB -1.348 26.551 27.740 0.265 0.000 2.044 272 C HN 0.453 nan 8.230 nan 0.000 0.464 273 Y N 2.244 122.621 120.300 0.129 0.000 2.081 273 Y HA -0.264 4.289 4.550 0.005 0.000 0.280 273 Y C 2.259 178.220 175.900 0.102 0.000 1.163 273 Y CA 2.329 60.483 58.100 0.092 0.000 1.135 273 Y CB -0.468 38.004 38.460 0.020 0.000 0.970 273 Y HN 0.384 nan 8.280 nan 0.000 0.498 274 D N 0.165 120.723 120.400 0.263 0.000 2.144 274 D HA -0.169 4.475 4.640 0.006 0.000 0.199 274 D C 2.106 178.455 176.300 0.082 0.000 0.984 274 D CA 1.836 55.928 54.000 0.154 0.000 0.834 274 D CB -0.620 40.270 40.800 0.150 0.000 0.955 274 D HN 0.552 nan 8.370 nan 0.000 0.465 275 L N -2.166 119.100 121.223 0.071 0.000 2.141 275 L HA 0.044 4.387 4.340 0.006 0.000 0.209 275 L C 2.171 179.010 176.870 -0.052 0.000 1.094 275 L CA 1.268 56.101 54.840 -0.012 0.000 0.763 275 L CB -1.002 40.994 42.059 -0.105 0.000 0.908 275 L HN -0.220 nan 8.230 nan 0.000 0.437 276 F N 0.303 120.192 119.950 -0.102 0.000 2.146 276 F HA -0.076 4.454 4.527 0.005 0.000 0.298 276 F C 2.377 178.109 175.800 -0.114 0.000 1.096 276 F CA 1.465 59.393 58.000 -0.121 0.000 1.275 276 F CB -0.326 38.571 39.000 -0.172 0.000 1.008 276 F HN -0.120 nan 8.300 nan 0.000 0.480 277 V N -0.711 119.226 119.914 0.038 0.000 2.358 277 V HA -0.310 3.813 4.120 0.006 0.000 0.246 277 V C 2.216 178.345 176.094 0.058 0.000 1.047 277 V CA 1.821 64.108 62.300 -0.023 0.000 1.035 277 V CB -0.641 31.079 31.823 -0.171 0.000 0.658 277 V HN 0.257 nan 8.190 nan 0.000 0.452 278 Q N -0.260 119.567 119.800 0.044 0.000 2.135 278 Q HA -0.150 4.193 4.340 0.006 0.000 0.204 278 Q C 2.285 178.311 176.000 0.044 0.000 0.981 278 Q CA 1.959 57.791 55.803 0.048 0.000 0.856 278 Q CB -0.467 28.297 28.738 0.042 0.000 0.902 278 Q HN 0.687 nan 8.270 nan 0.000 0.425 279 A N 0.177 123.012 122.820 0.025 0.000 1.898 279 A HA -0.065 4.259 4.320 0.006 0.000 0.216 279 A C 2.224 179.841 177.584 0.055 0.000 1.181 279 A CA 1.444 53.486 52.037 0.009 0.000 0.620 279 A CB -0.962 17.998 19.000 -0.067 0.000 0.819 279 A HN 0.418 nan 8.150 nan 0.000 0.442 280 A N -1.154 121.730 122.820 0.107 0.000 1.883 280 A HA -0.251 4.072 4.320 0.006 0.000 0.217 280 A C 2.165 179.809 177.584 0.100 0.000 1.186 280 A CA 2.137 54.249 52.037 0.125 0.000 0.624 280 A CB -0.587 18.569 19.000 0.260 0.000 0.822 280 A HN 0.434 nan 8.150 nan 0.000 0.444 281 Q N -0.283 119.586 119.800 0.115 0.000 2.135 281 Q HA -0.195 4.148 4.340 0.006 0.000 0.204 281 Q C 2.113 178.159 176.000 0.076 0.000 0.981 281 Q CA 2.038 57.899 55.803 0.096 0.000 0.856 281 Q CB -0.491 28.302 28.738 0.091 0.000 0.902 281 Q HN 0.804 nan 8.270 nan 0.000 0.425 282 Q N -0.595 119.241 119.800 0.061 0.000 2.119 282 Q HA -0.129 4.214 4.340 0.006 0.000 0.201 282 Q C 1.769 177.807 176.000 0.064 0.000 0.972 282 Q CA 1.081 56.910 55.803 0.043 0.000 0.847 282 Q CB 0.164 28.908 28.738 0.009 0.000 0.903 282 Q HN 0.357 nan 8.270 nan 0.000 0.433 283 E N 0.729 120.973 120.200 0.074 0.000 2.107 283 E HA -0.131 4.222 4.350 0.006 0.000 0.191 283 E C 1.745 178.452 176.600 0.178 0.000 0.982 283 E CA 0.880 57.355 56.400 0.125 0.000 0.809 283 E CB 0.005 29.771 29.700 0.110 0.000 0.756 283 E HN 0.303 nan 8.360 nan 0.000 0.459 284 K N 0.757 121.223 120.400 0.111 0.000 2.057 284 K HA -0.133 4.190 4.320 0.006 0.000 0.207 284 K C 1.734 178.401 176.600 0.110 0.000 1.049 284 K CA 1.272 57.611 56.287 0.086 0.000 0.931 284 K CB -0.014 32.514 32.500 0.047 0.000 0.714 284 K HN 0.049 nan 8.250 nan 0.000 0.440 285 D N 0.138 120.612 120.400 0.124 0.000 2.144 285 D HA -0.206 4.437 4.640 0.006 0.000 0.199 285 D C 1.496 177.921 176.300 0.209 0.000 0.984 285 D CA 0.700 54.781 54.000 0.135 0.000 0.834 285 D CB -0.271 40.595 40.800 0.111 0.000 0.955 285 D HN 0.393 nan 8.370 nan 0.000 0.465 286 W N 1.958 123.261 121.300 0.005 0.000 2.338 286 W HA -0.231 4.433 4.660 0.006 0.000 0.304 286 W C 2.160 178.752 176.519 0.123 0.000 1.212 286 W CA 1.509 58.860 57.345 0.011 0.000 1.264 286 W CB 0.007 29.394 29.460 -0.121 0.000 1.142 286 W HN -0.036 nan 8.180 nan 0.000 0.512 287 A N 0.977 123.877 122.820 0.133 0.000 1.948 287 A HA -0.295 4.029 4.320 0.006 0.000 0.220 287 A C 1.459 179.090 177.584 0.080 0.000 1.177 287 A CA 2.476 54.549 52.037 0.061 0.000 0.636 287 A CB -1.013 18.015 19.000 0.047 0.000 0.815 287 A HN 0.358 nan 8.150 nan 0.000 0.449 288 D N -1.927 118.521 120.400 0.081 0.000 2.084 288 D HA -0.109 4.534 4.640 0.006 0.000 0.199 288 D C 1.702 178.047 176.300 0.075 0.000 0.981 288 D CA 1.459 55.514 54.000 0.092 0.000 0.841 288 D CB -0.743 40.111 40.800 0.090 0.000 0.997 288 D HN 0.507 nan 8.370 nan 0.000 0.454 289 Y N 0.935 121.197 120.300 -0.063 0.000 2.215 289 Y HA -0.275 4.279 4.550 0.006 0.000 0.282 289 Y C 1.804 177.611 175.900 -0.156 0.000 1.207 289 Y CA 1.239 59.270 58.100 -0.115 0.000 1.196 289 Y CB -0.210 38.176 38.460 -0.124 0.000 0.969 289 Y HN -0.058 nan 8.280 nan 0.000 0.528 290 L N -1.229 119.772 121.223 -0.369 0.000 2.044 290 L HA -0.079 4.264 4.340 0.006 0.000 0.205 290 L C 0.879 177.538 176.870 -0.352 0.000 1.075 290 L CA 1.461 56.039 54.840 -0.437 0.000 0.747 290 L CB -1.108 40.738 42.059 -0.355 0.000 0.903 290 L HN 0.110 nan 8.230 nan 0.000 0.435 291 F N -0.244 119.608 119.950 -0.163 0.000 2.752 291 F HA 0.242 4.773 4.527 0.006 0.000 0.332 291 F C 1.655 177.391 175.800 -0.107 0.000 1.188 291 F CA -0.063 57.876 58.000 -0.102 0.000 1.296 291 F CB -0.420 38.537 39.000 -0.070 0.000 1.526 291 F HN -0.035 nan 8.300 nan 0.000 0.576 292 R N 1.127 121.557 120.500 -0.117 0.000 1.966 292 R HA 0.028 4.371 4.340 0.006 0.000 0.191 292 R C 0.806 176.995 176.300 -0.185 0.000 1.542 292 R CA 0.857 56.867 56.100 -0.150 0.000 1.210 292 R CB -0.337 29.816 30.300 -0.244 0.000 1.039 292 R HN 0.353 nan 8.270 nan 0.000 0.476 293 D N 0.583 120.805 120.400 -0.298 0.000 2.856 293 D HA 0.206 4.849 4.640 0.006 0.000 0.242 293 D C 0.561 176.739 176.300 -0.204 0.000 1.226 293 D CA 0.462 54.314 54.000 -0.246 0.000 0.855 293 D CB 0.193 40.817 40.800 -0.293 0.000 1.065 293 D HN 0.555 nan 8.370 nan 0.000 0.462 294 G N -1.655 107.028 108.800 -0.195 0.000 2.295 294 G HA2 0.250 4.213 3.960 0.006 0.000 0.155 294 G HA3 0.250 4.213 3.960 0.006 0.000 0.155 294 G C -0.735 174.062 174.900 -0.172 0.000 1.307 294 G CA -0.019 44.937 45.100 -0.240 0.000 1.140 294 G HN 0.509 nan 8.290 nan 0.000 0.470 295 S N -2.195 113.402 115.700 -0.171 0.000 2.928 295 S HA 0.659 5.132 4.470 0.006 0.000 0.297 295 S C -1.556 173.049 174.600 0.008 0.000 1.251 295 S CA 0.581 58.748 58.200 -0.056 0.000 1.189 295 S CB 0.777 64.057 63.200 0.133 0.000 1.392 295 S HN 1.398 nan 8.310 nan 0.000 0.485 296 M N 1.085 120.796 119.600 0.185 0.000 2.667 296 M HA 0.504 4.987 4.480 0.006 0.000 0.286 296 M C -0.740 175.643 176.300 0.138 0.000 1.270 296 M CA -0.412 54.986 55.300 0.163 0.000 0.826 296 M CB 1.554 34.258 32.600 0.173 0.000 1.743 296 M HN 0.703 nan 8.290 nan 0.000 0.460 297 I N 1.106 121.712 120.570 0.061 0.000 2.364 297 I HA 0.125 4.298 4.170 0.006 0.000 0.241 297 I C 2.192 178.315 176.117 0.010 0.000 1.082 297 I CA 1.818 63.132 61.300 0.023 0.000 1.401 297 I CB -0.776 37.226 38.000 0.004 0.000 1.126 297 I HN 0.896 nan 8.210 nan 0.000 0.429 298 G N 1.324 110.113 108.800 -0.018 0.000 2.448 298 G HA2 0.100 4.063 3.960 0.006 0.000 0.218 298 G HA3 0.100 4.063 3.960 0.006 0.000 0.218 298 G C 0.711 175.629 174.900 0.031 0.000 1.135 298 G CA 0.561 45.646 45.100 -0.026 0.000 0.784 298 G HN 0.320 nan 8.290 nan 0.000 0.543 299 L N -1.685 119.575 121.223 0.061 0.000 2.359 299 L HA 0.842 5.185 4.340 0.006 0.000 0.256 299 L C -1.547 175.246 176.870 -0.128 0.000 1.026 299 L CA -1.328 53.513 54.840 0.002 0.000 0.828 299 L CB 2.507 44.597 42.059 0.051 0.000 1.406 299 L HN 0.178 nan 8.230 nan 0.000 0.413 300 N N -0.949 117.493 118.700 -0.429 0.000 2.825 300 N HA 0.232 4.975 4.740 0.006 0.000 0.253 300 N C -0.044 175.048 175.510 -0.697 0.000 1.426 300 N CA -0.552 52.136 53.050 -0.604 0.000 0.851 300 N CB 1.233 39.618 38.487 -0.170 0.000 1.470 300 N HN 0.774 nan 8.380 nan 0.000 0.517 301 K N -0.439 119.641 120.400 -0.533 0.000 2.127 301 K HA -0.239 4.084 4.320 0.006 0.000 0.208 301 K C -0.089 176.404 176.600 -0.178 0.000 1.047 301 K CA 2.093 58.200 56.287 -0.299 0.000 0.927 301 K CB -0.349 32.093 32.500 -0.097 0.000 0.716 301 K HN 0.548 nan 8.250 nan 0.000 0.450 302 D N 1.053 121.371 120.400 -0.137 0.000 2.123 302 D HA -0.102 4.542 4.640 0.006 0.000 0.200 302 D C 2.113 178.368 176.300 -0.076 0.000 0.976 302 D CA 0.828 54.780 54.000 -0.081 0.000 0.831 302 D CB -0.073 40.694 40.800 -0.054 0.000 0.974 302 D HN 0.221 nan 8.370 nan 0.000 0.469 303 I N 0.661 121.170 120.570 -0.101 0.000 2.179 303 I HA -0.203 3.970 4.170 0.006 0.000 0.242 303 I C 2.345 178.436 176.117 -0.043 0.000 1.088 303 I CA 0.681 61.940 61.300 -0.068 0.000 1.357 303 I CB -0.733 37.220 38.000 -0.079 0.000 1.051 303 I HN 0.015 nan 8.210 nan 0.000 0.409 304 L N 0.612 121.776 121.223 -0.099 0.000 1.990 304 L HA -0.263 4.081 4.340 0.006 0.000 0.213 304 L C 2.873 179.771 176.870 0.047 0.000 1.072 304 L CA 1.820 56.653 54.840 -0.011 0.000 0.755 304 L CB -1.105 40.899 42.059 -0.093 0.000 0.889 304 L HN 0.282 nan 8.230 nan 0.000 0.432 305 C N -1.286 118.002 119.300 -0.021 0.000 2.413 305 C HA -0.227 4.236 4.460 0.006 0.000 0.276 305 C C 2.815 177.773 174.990 -0.054 0.000 1.248 305 C CA 0.743 59.737 59.018 -0.039 0.000 1.742 305 C CB -0.942 26.768 27.740 -0.050 0.000 2.017 305 C HN 0.575 nan 8.230 nan 0.000 0.481 306 Q N -1.133 118.656 119.800 -0.017 0.000 2.084 306 Q HA -0.224 4.119 4.340 0.006 0.000 0.202 306 Q C 2.101 178.139 176.000 0.063 0.000 0.978 306 Q CA 1.916 57.716 55.803 -0.005 0.000 0.844 306 Q CB -0.365 28.378 28.738 0.008 0.000 0.898 306 Q HN 0.813 nan 8.270 nan 0.000 0.426 307 Y N 0.587 120.872 120.300 -0.025 0.000 2.145 307 Y HA -0.227 4.326 4.550 0.006 0.000 0.286 307 Y C 2.040 177.966 175.900 0.044 0.000 1.145 307 Y CA 1.031 59.161 58.100 0.050 0.000 1.148 307 Y CB -0.363 38.116 38.460 0.032 0.000 0.981 307 Y HN -0.136 nan 8.280 nan 0.000 0.507 308 V N 0.604 120.491 119.914 -0.046 0.000 2.469 308 V HA -0.298 3.825 4.120 0.006 0.000 0.251 308 V C 2.152 178.056 176.094 -0.318 0.000 1.064 308 V CA 2.303 64.492 62.300 -0.185 0.000 1.066 308 V CB -0.533 31.236 31.823 -0.090 0.000 0.667 308 V HN 0.445 nan 8.190 nan 0.000 0.461 309 E N -1.015 118.952 120.200 -0.390 0.000 2.072 309 E HA -0.210 4.143 4.350 0.006 0.000 0.190 309 E C 2.119 178.571 176.600 -0.246 0.000 0.982 309 E CA 1.336 57.351 56.400 -0.642 0.000 0.803 309 E CB -0.245 29.035 29.700 -0.699 0.000 0.755 309 E HN 0.729 nan 8.360 nan 0.000 0.453 310 Y N 1.578 121.740 120.300 -0.230 0.000 2.081 310 Y HA -0.273 4.281 4.550 0.006 0.000 0.280 310 Y C 2.143 177.924 175.900 -0.199 0.000 1.163 310 Y CA 1.424 59.433 58.100 -0.151 0.000 1.135 310 Y CB -0.436 37.972 38.460 -0.086 0.000 0.970 310 Y HN -0.055 nan 8.280 nan 0.000 0.498 311 I N -0.133 120.078 120.570 -0.599 0.000 2.202 311 I HA -0.283 3.890 4.170 0.006 0.000 0.242 311 I C 2.316 178.189 176.117 -0.406 0.000 1.091 311 I CA 2.148 63.062 61.300 -0.644 0.000 1.368 311 I CB -0.671 36.911 38.000 -0.696 0.000 1.058 311 I HN 0.299 nan 8.210 nan 0.000 0.410 312 T N 0.598 115.002 114.554 -0.251 0.000 2.737 312 T HA -0.189 4.164 4.350 0.006 0.000 0.269 312 T C 1.758 176.363 174.700 -0.159 0.000 1.040 312 T CA 1.637 63.676 62.100 -0.102 0.000 1.142 312 T CB -0.418 68.520 68.868 0.117 0.000 0.861 312 T HN 0.287 nan 8.240 nan 0.000 0.456 313 N N 0.816 119.444 118.700 -0.122 0.000 2.142 313 N HA 0.011 4.754 4.740 0.006 0.000 0.186 313 N C 1.774 177.151 175.510 -0.223 0.000 1.023 313 N CA 0.628 53.597 53.050 -0.136 0.000 0.852 313 N CB -0.352 38.099 38.487 -0.060 0.000 0.998 313 N HN 0.256 nan 8.380 nan 0.000 0.424 314 I N 0.776 121.166 120.570 -0.301 0.000 2.142 314 I HA -0.210 3.964 4.170 0.006 0.000 0.240 314 I C 2.141 178.124 176.117 -0.225 0.000 1.078 314 I CA 1.121 62.257 61.300 -0.273 0.000 1.343 314 I CB -0.878 36.906 38.000 -0.359 0.000 1.046 314 I HN 0.094 nan 8.210 nan 0.000 0.405 315 R N 0.011 120.364 120.500 -0.244 0.000 2.096 315 R HA -0.082 4.261 4.340 0.006 0.000 0.235 315 R C 2.400 178.512 176.300 -0.314 0.000 1.127 315 R CA 1.339 57.321 56.100 -0.197 0.000 0.968 315 R CB -0.205 30.039 30.300 -0.094 0.000 0.861 315 R HN 0.310 nan 8.270 nan 0.000 0.440 316 M N -0.465 118.823 119.600 -0.520 0.000 2.200 316 M HA -0.159 4.324 4.480 0.006 0.000 0.265 316 M C 2.346 178.450 176.300 -0.326 0.000 1.066 316 M CA 1.403 56.298 55.300 -0.676 0.000 1.127 316 M CB -0.116 32.056 32.600 -0.713 0.000 1.379 316 M HN 0.201 nan 8.290 nan 0.000 0.420 317 Q N 0.308 119.970 119.800 -0.230 0.000 2.167 317 Q HA -0.120 4.223 4.340 0.006 0.000 0.202 317 Q C 1.996 177.931 176.000 -0.109 0.000 0.970 317 Q CA 1.478 57.198 55.803 -0.138 0.000 0.855 317 Q CB 0.003 28.674 28.738 -0.112 0.000 0.911 317 Q HN 0.542 nan 8.270 nan 0.000 0.438 318 A N 0.339 123.090 122.820 -0.115 0.000 2.070 318 A HA -0.120 4.204 4.320 0.006 0.000 0.220 318 A C 1.815 179.358 177.584 -0.067 0.000 1.159 318 A CA 1.573 53.561 52.037 -0.082 0.000 0.656 318 A CB -0.323 18.635 19.000 -0.069 0.000 0.800 318 A HN 0.371 nan 8.150 nan 0.000 0.453 319 V N -4.739 115.135 119.914 -0.067 0.000 3.483 319 V HA 0.583 4.706 4.120 0.006 0.000 0.301 319 V C 1.111 177.200 176.094 -0.008 0.000 1.389 319 V CA 0.526 62.813 62.300 -0.020 0.000 1.101 319 V CB -0.706 31.140 31.823 0.039 0.000 0.971 319 V HN 1.437 nan 8.190 nan 0.000 0.434 320 G N 0.768 109.546 108.800 -0.036 0.000 2.137 320 G HA2 -0.211 3.752 3.960 0.006 0.000 0.237 320 G HA3 -0.211 3.752 3.960 0.006 0.000 0.237 320 G C -0.182 174.709 174.900 -0.014 0.000 1.002 320 G CA 0.456 45.544 45.100 -0.021 0.000 0.702 320 G HN 0.583 nan 8.290 nan 0.000 0.515 321 L N -0.027 121.170 121.223 -0.042 0.000 2.400 321 L HA 0.524 4.868 4.340 0.006 0.000 0.264 321 L C 0.512 177.379 176.870 -0.005 0.000 1.061 321 L CA -1.127 53.710 54.840 -0.005 0.000 0.799 321 L CB 0.575 42.614 42.059 -0.034 0.000 1.240 321 L HN 0.015 nan 8.230 nan 0.000 0.461 322 D N 0.931 121.381 120.400 0.083 0.000 2.344 322 D HA 0.297 4.940 4.640 0.006 0.000 0.244 322 D C -0.385 175.962 176.300 0.078 0.000 1.134 322 D CA -0.199 53.846 54.000 0.074 0.000 0.930 322 D CB 1.446 42.285 40.800 0.065 0.000 1.175 322 D HN 0.196 nan 8.370 nan 0.000 0.437 323 L N 2.851 124.079 121.223 0.008 0.000 2.290 323 L HA 0.180 4.523 4.340 0.006 0.000 0.284 323 L C -1.301 175.526 176.870 -0.072 0.000 1.078 323 L CA -1.355 53.450 54.840 -0.058 0.000 0.815 323 L CB 0.794 42.832 42.059 -0.035 0.000 1.162 323 L HN 0.218 nan 8.230 nan 0.000 0.435 324 P HA 0.101 nan 4.420 nan 0.000 0.234 324 P C -0.143 176.824 177.300 -0.554 0.000 1.175 324 P CA 0.606 63.431 63.100 -0.459 0.000 0.801 324 P CB 0.366 31.517 31.700 -0.916 0.000 0.891 325 F N -0.097 119.838 119.950 -0.025 0.000 2.440 325 F HA 0.515 5.046 4.527 0.006 0.000 0.328 325 F C 1.089 176.889 175.800 0.000 0.000 1.070 325 F CA -1.401 56.592 58.000 -0.012 0.000 1.011 325 F CB 0.112 39.096 39.000 -0.025 0.000 1.226 325 F HN -0.318 nan 8.300 nan 0.000 0.491 326 Q N 0.737 120.676 119.800 0.232 0.000 2.361 326 Q HA 0.170 4.513 4.340 0.006 0.000 0.276 326 Q C -0.509 175.567 176.000 0.125 0.000 1.022 326 Q CA 0.182 56.063 55.803 0.131 0.000 0.898 326 Q CB 0.582 29.383 28.738 0.104 0.000 1.246 326 Q HN 0.703 nan 8.270 nan 0.000 0.410 327 T N 5.955 120.563 114.554 0.090 0.000 2.888 327 T HA 0.354 4.707 4.350 0.006 0.000 0.301 327 T C -0.293 174.464 174.700 0.096 0.000 1.001 327 T CA -0.181 61.973 62.100 0.090 0.000 1.147 327 T CB 0.092 68.999 68.868 0.065 0.000 0.931 327 T HN 0.644 nan 8.240 nan 0.000 0.541 328 R N 0.974 121.554 120.500 0.133 0.000 2.831 328 R HA 0.690 5.033 4.340 0.006 0.000 0.266 328 R C -0.948 175.422 176.300 0.116 0.000 1.051 328 R CA -0.966 55.196 56.100 0.102 0.000 0.943 328 R CB 1.079 31.427 30.300 0.080 0.000 1.228 328 R HN 0.437 nan 8.270 nan 0.000 0.467 329 S N 0.450 116.148 115.700 -0.004 0.000 2.646 329 S HA 0.154 4.627 4.470 0.006 0.000 0.276 329 S C -0.183 174.165 174.600 -0.420 0.000 1.222 329 S CA -0.585 57.548 58.200 -0.111 0.000 1.014 329 S CB 0.839 63.992 63.200 -0.077 0.000 0.991 329 S HN 0.572 nan 8.310 nan 0.000 0.533 330 N N 2.664 120.885 118.700 -0.799 0.000 2.411 330 N HA 0.054 4.797 4.740 0.006 0.000 0.261 330 N C -1.556 173.688 175.510 -0.443 0.000 1.248 330 N CA -1.294 51.109 53.050 -1.079 0.000 0.885 330 N CB 0.781 38.820 38.487 -0.746 0.000 1.062 330 N HN 0.253 nan 8.380 nan 0.000 0.471 331 P HA 0.067 nan 4.420 nan 0.000 0.245 331 P C -0.068 177.112 177.300 -0.200 0.000 1.206 331 P CA 0.722 63.723 63.100 -0.165 0.000 0.781 331 P CB -0.093 31.564 31.700 -0.072 0.000 0.994 332 I N -4.751 115.599 120.570 -0.366 0.000 2.914 332 I HA 0.380 4.554 4.170 0.006 0.000 0.303 332 I C -2.273 173.386 176.117 -0.763 0.000 1.553 332 I CA -2.428 58.478 61.300 -0.656 0.000 0.799 332 I CB 1.341 38.752 38.000 -0.981 0.000 2.056 332 I HN -0.369 nan 8.210 nan 0.000 0.613 333 P HA -0.189 nan 4.420 nan 0.000 0.222 333 P C 1.426 178.661 177.300 -0.108 0.000 1.142 333 P CA 1.536 64.521 63.100 -0.191 0.000 0.788 333 P CB -0.285 31.370 31.700 -0.074 0.000 0.767 334 W N -0.624 120.688 121.300 0.020 0.000 2.468 334 W HA -0.034 4.629 4.660 0.006 0.000 0.262 334 W C 1.459 178.060 176.519 0.137 0.000 1.241 334 W CA -0.146 57.238 57.345 0.066 0.000 1.232 334 W CB -1.558 27.948 29.460 0.077 0.000 1.124 334 W HN -0.073 nan 8.180 nan 0.000 0.597 335 I N 2.739 123.130 120.570 -0.298 0.000 2.614 335 I HA -0.254 3.919 4.170 0.006 0.000 0.258 335 I C 1.790 177.970 176.117 0.105 0.000 1.189 335 I CA 1.553 62.789 61.300 -0.106 0.000 1.462 335 I CB -0.430 37.308 38.000 -0.436 0.000 1.092 335 I HN -0.194 nan 8.210 nan 0.000 0.442 336 N N 0.017 118.747 118.700 0.051 0.000 2.289 336 N HA -0.146 4.597 4.740 0.006 0.000 0.184 336 N C 1.638 177.157 175.510 0.015 0.000 1.016 336 N CA 1.782 54.869 53.050 0.060 0.000 0.872 336 N CB -0.426 38.086 38.487 0.042 0.000 0.973 336 N HN 0.378 nan 8.380 nan 0.000 0.433 337 T N -1.343 113.204 114.554 -0.013 0.000 2.904 337 T HA -0.071 4.282 4.350 0.006 0.000 0.267 337 T C 1.224 175.700 174.700 -0.373 0.000 1.059 337 T CA 0.835 62.812 62.100 -0.205 0.000 1.137 337 T CB -0.279 68.417 68.868 -0.287 0.000 0.879 337 T HN 0.397 nan 8.240 nan 0.000 0.467 338 W N 0.432 121.547 121.300 -0.309 0.000 2.737 338 W HA 0.420 5.083 4.660 0.005 0.000 0.262 338 W C 0.290 176.522 176.519 -0.479 0.000 1.282 338 W CA -0.801 56.178 57.345 -0.610 0.000 1.386 338 W CB -0.255 28.308 29.460 -1.494 0.000 1.099 338 W HN 0.075 nan 8.180 nan 0.000 0.621 339 L N 0.047 121.245 121.223 -0.042 0.000 2.436 339 L HA 0.238 4.581 4.340 0.006 0.000 0.265 339 L C 1.013 177.906 176.870 0.038 0.000 1.168 339 L CA -0.531 54.345 54.840 0.061 0.000 0.815 339 L CB 0.175 42.352 42.059 0.197 0.000 1.109 339 L HN -0.162 nan 8.230 nan 0.000 0.462 340 V N 0.000 119.955 119.914 0.068 0.000 2.409 340 V HA 0.000 4.123 4.120 0.006 0.000 0.244 340 V CA 0.000 62.326 62.300 0.044 0.000 1.235 340 V CB 0.000 31.876 31.823 0.088 0.000 1.184 340 V HN 0.000 nan 8.190 nan 0.000 0.556