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 1biq_1_A DATA FIRST_RESID 1 DATA SEQUENCE AYTTFSQTKN DQLKEPMFFG QPVNVARYDQ QKYDIFEKLI EKQLSFFWRP DATA SEQUENCE EEVDVSRDRI DYQALPEHEK HIFISNLKYQ TLLDSIQGRS PNVALLPLIS DATA SEQUENCE IPELETWVET WAFSETIHSR SFTHIIRNIV NDPSVVFDDI VTNEQIQKRA DATA SEQUENCE EGISSYYDEL IEMTSYWHLL GEGTHTVNGK TVTVSLRELK KKLYLCLMSV DATA SEQUENCE NALEAIRXYV SFACSFAFAE RELMEGNAKI IRLIARDAAL 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 0.000 177.474 177.584 -0.184 0.000 1.274 1 A CA 0.000 51.970 52.037 -0.111 0.000 0.836 1 A CB 0.000 18.920 19.000 -0.134 0.000 0.831 2 Y N 1.487 121.535 120.300 -0.419 0.000 2.304 2 Y HA 0.621 5.175 4.550 0.005 0.000 0.328 2 Y C 0.273 176.015 175.900 -0.263 0.000 1.123 2 Y CA 0.824 58.579 58.100 -0.574 0.000 1.218 2 Y CB 1.034 38.978 38.460 -0.860 0.000 1.207 2 Y HN 0.189 nan 8.280 nan 0.000 0.495 3 T N 3.240 117.044 114.554 -1.250 0.000 2.912 3 T HA 0.246 4.600 4.350 0.006 0.000 0.299 3 T C 0.695 174.906 174.700 -0.814 0.000 1.052 3 T CA -0.006 61.645 62.100 -0.748 0.000 0.996 3 T CB 1.015 69.674 68.868 -0.347 0.000 1.070 3 T HN 0.798 nan 8.240 nan 0.000 0.465 4 T N 1.330 115.675 114.554 -0.349 0.000 3.035 4 T HA 0.176 4.529 4.350 0.006 0.000 0.268 4 T C 0.254 174.965 174.700 0.019 0.000 1.109 4 T CA 0.445 62.483 62.100 -0.104 0.000 1.119 4 T CB -0.273 68.619 68.868 0.039 0.000 0.900 4 T HN 0.459 nan 8.240 nan 0.000 0.503 5 F N 3.011 122.861 119.950 -0.167 0.000 3.228 5 F HA 0.393 4.924 4.527 0.007 0.000 0.390 5 F C -0.161 175.567 175.800 -0.121 0.000 1.235 5 F CA -1.437 56.492 58.000 -0.118 0.000 1.236 5 F CB 0.929 39.883 39.000 -0.077 0.000 1.855 5 F HN 0.134 nan 8.300 nan 0.000 0.647 6 S N 2.524 117.977 115.700 -0.412 0.000 2.546 6 S HA -0.016 4.457 4.470 0.006 0.000 0.290 6 S C 0.795 175.226 174.600 -0.283 0.000 1.262 6 S CA -0.296 57.721 58.200 -0.304 0.000 1.083 6 S CB 1.390 64.420 63.200 -0.283 0.000 0.859 6 S HN 0.812 nan 8.310 nan 0.000 0.495 7 Q N 2.387 122.134 119.800 -0.089 0.000 2.444 7 Q HA 0.095 4.438 4.340 0.006 0.000 0.206 7 Q C -0.031 175.948 176.000 -0.035 0.000 0.948 7 Q CA 0.385 56.186 55.803 -0.003 0.000 0.946 7 Q CB 0.081 28.858 28.738 0.064 0.000 1.027 7 Q HN 0.850 nan 8.270 nan 0.000 0.513 8 T N 0.822 115.328 114.554 -0.079 0.000 2.869 8 T HA 0.111 4.465 4.350 0.006 0.000 0.295 8 T C -0.287 174.370 174.700 -0.072 0.000 0.987 8 T CA -0.494 61.571 62.100 -0.058 0.000 1.109 8 T CB 1.067 69.903 68.868 -0.054 0.000 0.932 8 T HN 0.021 nan 8.240 nan 0.000 0.518 9 K N 4.665 125.040 120.400 -0.042 0.000 2.262 9 K HA 0.056 4.380 4.320 0.006 0.000 0.288 9 K C -0.042 176.534 176.600 -0.041 0.000 1.090 9 K CA -0.473 55.790 56.287 -0.039 0.000 0.918 9 K CB -0.042 32.448 32.500 -0.017 0.000 1.139 9 K HN 0.698 nan 8.250 nan 0.000 0.462 10 N N 2.335 121.000 118.700 -0.057 0.000 2.430 10 N HA 0.074 4.817 4.740 0.006 0.000 0.298 10 N C -1.002 174.482 175.510 -0.043 0.000 1.130 10 N CA -0.671 52.352 53.050 -0.046 0.000 0.894 10 N CB 1.547 40.003 38.487 -0.051 0.000 1.209 10 N HN 0.330 nan 8.380 nan 0.000 0.503 11 D N 0.573 120.954 120.400 -0.031 0.000 2.393 11 D HA 0.085 4.728 4.640 0.006 0.000 0.232 11 D C 0.554 176.831 176.300 -0.038 0.000 1.192 11 D CA -0.019 53.962 54.000 -0.033 0.000 0.882 11 D CB 0.666 41.452 40.800 -0.024 0.000 1.038 11 D HN 0.459 nan 8.370 nan 0.000 0.499 12 Q N 2.566 122.335 119.800 -0.051 0.000 2.291 12 Q HA -0.059 4.284 4.340 0.006 0.000 0.205 12 Q C 1.754 177.720 176.000 -0.057 0.000 0.970 12 Q CA 0.720 56.489 55.803 -0.057 0.000 0.876 12 Q CB 0.327 29.019 28.738 -0.075 0.000 0.935 12 Q HN 0.624 nan 8.270 nan 0.000 0.455 13 L N 0.548 121.737 121.223 -0.058 0.000 2.362 13 L HA -0.127 4.217 4.340 0.006 0.000 0.219 13 L C 1.481 178.308 176.870 -0.071 0.000 1.134 13 L CA 0.870 55.665 54.840 -0.075 0.000 0.807 13 L CB -0.066 41.953 42.059 -0.067 0.000 0.927 13 L HN 0.109 nan 8.230 nan 0.000 0.447 14 K N -0.551 119.825 120.400 -0.041 0.000 2.399 14 K HA 0.214 4.537 4.320 0.006 0.000 0.204 14 K C -0.012 176.591 176.600 0.005 0.000 1.023 14 K CA -0.068 56.206 56.287 -0.021 0.000 1.127 14 K CB 0.633 33.128 32.500 -0.008 0.000 0.856 14 K HN 0.192 nan 8.250 nan 0.000 0.514 15 E N 2.599 122.800 120.200 0.002 0.000 2.318 15 E HA 0.221 4.574 4.350 0.006 0.000 0.265 15 E C -2.244 174.397 176.600 0.070 0.000 1.069 15 E CA -1.990 54.432 56.400 0.037 0.000 0.893 15 E CB 0.580 30.294 29.700 0.023 0.000 1.076 15 E HN -0.013 nan 8.360 nan 0.000 0.414 16 P HA 0.108 nan 4.420 nan 0.000 0.275 16 P C 0.680 178.056 177.300 0.127 0.000 1.266 16 P CA -0.156 63.046 63.100 0.171 0.000 0.793 16 P CB 0.750 32.584 31.700 0.224 0.000 1.074 17 M N -0.948 118.735 119.600 0.139 0.000 2.117 17 M HA -0.052 4.431 4.480 0.006 0.000 0.262 17 M C 0.283 176.316 176.300 -0.444 0.000 1.065 17 M CA 2.111 57.326 55.300 -0.142 0.000 1.114 17 M CB -0.309 32.194 32.600 -0.160 0.000 1.361 17 M HN 0.251 nan 8.290 nan 0.000 0.408 18 F N -2.495 117.493 119.950 0.062 0.000 2.620 18 F HA 0.354 4.884 4.527 0.005 0.000 0.320 18 F C 0.101 175.910 175.800 0.016 0.000 1.069 18 F CA -1.015 56.904 58.000 -0.135 0.000 0.953 18 F CB 0.986 39.727 39.000 -0.432 0.000 1.322 18 F HN -0.005 nan 8.300 nan 0.000 0.479 19 F N -1.084 119.080 119.950 0.356 0.000 2.825 19 F HA -0.207 4.323 4.527 0.005 0.000 0.358 19 F C 1.166 177.155 175.800 0.315 0.000 0.639 19 F CA 0.430 58.614 58.000 0.306 0.000 1.153 19 F CB -1.937 37.129 39.000 0.111 0.000 1.610 19 F HN 0.599 nan 8.300 nan 0.000 0.305 20 G N -0.481 108.515 108.800 0.327 0.000 2.504 20 G HA2 0.356 4.319 3.960 0.006 0.000 0.257 20 G HA3 0.356 4.319 3.960 0.006 0.000 0.257 20 G C -0.159 174.856 174.900 0.192 0.000 1.451 20 G CA 0.026 45.265 45.100 0.232 0.000 1.059 20 G HN 0.392 nan 8.290 nan 0.000 0.550 21 Q N 0.266 120.127 119.800 0.102 0.000 2.332 21 Q HA 0.250 4.593 4.340 0.006 0.000 0.263 21 Q C -2.307 173.702 176.000 0.015 0.000 0.979 21 Q CA -1.282 54.548 55.803 0.046 0.000 0.885 21 Q CB 0.812 29.542 28.738 -0.012 0.000 1.218 21 Q HN 0.078 nan 8.270 nan 0.000 0.405 22 P HA -0.091 nan 4.420 nan 0.000 0.265 22 P C -0.988 176.244 177.300 -0.113 0.000 1.187 22 P CA -0.097 62.981 63.100 -0.037 0.000 0.766 22 P CB 0.478 32.091 31.700 -0.145 0.000 0.820 23 V N 3.423 123.286 119.914 -0.086 0.000 2.599 23 V HA -0.055 4.068 4.120 0.006 0.000 0.300 23 V C 1.383 177.337 176.094 -0.233 0.000 1.034 23 V CA 0.607 62.828 62.300 -0.132 0.000 1.115 23 V CB 0.128 31.900 31.823 -0.085 0.000 0.934 23 V HN 0.696 nan 8.190 nan 0.000 0.485 24 N N 4.214 122.699 118.700 -0.360 0.000 2.518 24 N HA 0.045 4.788 4.740 0.006 0.000 0.230 24 N C 0.204 175.536 175.510 -0.297 0.000 1.022 24 N CA -0.015 52.583 53.050 -0.755 0.000 1.172 24 N CB -0.362 37.272 38.487 -1.422 0.000 1.498 24 N HN 0.358 nan 8.380 nan 0.000 0.602 25 V N 1.177 120.981 119.914 -0.183 0.000 2.479 25 V HA 0.470 4.594 4.120 0.006 0.000 0.281 25 V C 0.109 176.162 176.094 -0.069 0.000 1.031 25 V CA -0.669 61.644 62.300 0.022 0.000 1.038 25 V CB 0.169 32.001 31.823 0.014 0.000 0.981 25 V HN 0.585 nan 8.190 nan 0.000 0.478 26 A N 7.806 130.598 122.820 -0.048 0.000 2.506 26 A HA 0.614 4.937 4.320 0.006 0.000 0.320 26 A C 0.404 177.784 177.584 -0.339 0.000 1.424 26 A CA -0.595 51.324 52.037 -0.197 0.000 1.044 26 A CB -0.088 18.894 19.000 -0.029 0.000 1.140 26 A HN 0.919 nan 8.150 nan 0.000 0.538 27 R N 1.131 121.315 120.500 -0.527 0.000 2.803 27 R HA 0.674 5.017 4.340 0.006 0.000 0.276 27 R C -1.475 174.387 176.300 -0.730 0.000 0.978 27 R CA -0.728 55.125 56.100 -0.412 0.000 0.939 27 R CB 0.909 31.109 30.300 -0.166 0.000 1.179 27 R HN 0.428 nan 8.270 nan 0.000 0.472 28 Y N 0.289 120.605 120.300 0.027 0.000 2.715 28 Y HA 0.125 4.679 4.550 0.006 0.000 0.255 28 Y C 0.478 176.391 175.900 0.022 0.000 1.139 28 Y CA -0.599 57.520 58.100 0.031 0.000 1.151 28 Y CB 0.604 39.086 38.460 0.037 0.000 1.201 28 Y HN 0.754 nan 8.280 nan 0.000 0.556 29 D N -0.060 120.398 120.400 0.097 0.000 2.305 29 D HA -0.047 4.596 4.640 0.006 0.000 0.206 29 D C 0.354 176.678 176.300 0.040 0.000 0.974 29 D CA 0.503 54.543 54.000 0.066 0.000 0.871 29 D CB 0.274 41.098 40.800 0.039 0.000 0.947 29 D HN 0.535 nan 8.370 nan 0.000 0.516 30 Q N -0.296 119.517 119.800 0.022 0.000 2.501 30 Q HA 0.493 4.836 4.340 0.006 0.000 0.288 30 Q C -1.191 174.812 176.000 0.005 0.000 1.051 30 Q CA -1.059 54.747 55.803 0.006 0.000 0.788 30 Q CB 1.903 30.631 28.738 -0.015 0.000 1.469 30 Q HN -0.073 nan 8.270 nan 0.000 0.416 31 Q N 0.413 120.212 119.800 -0.002 0.000 2.377 31 Q HA 0.320 4.663 4.340 0.006 0.000 0.279 31 Q C -0.593 175.369 176.000 -0.064 0.000 1.049 31 Q CA -0.847 54.957 55.803 0.002 0.000 0.825 31 Q CB 2.218 30.992 28.738 0.060 0.000 1.401 31 Q HN 0.844 nan 8.270 nan 0.000 0.404 32 K N 0.581 120.904 120.400 -0.130 0.000 2.076 32 K HA 0.031 4.354 4.320 0.006 0.000 0.204 32 K C -0.473 175.833 176.600 -0.491 0.000 1.051 32 K CA 1.112 57.183 56.287 -0.361 0.000 0.949 32 K CB 0.420 32.622 32.500 -0.497 0.000 0.726 32 K HN 0.502 nan 8.250 nan 0.000 0.443 33 Y N 1.495 121.845 120.300 0.084 0.000 2.426 33 Y HA 0.104 4.657 4.550 0.005 0.000 0.325 33 Y C -0.057 175.825 175.900 -0.030 0.000 0.989 33 Y CA -1.801 56.312 58.100 0.022 0.000 1.284 33 Y CB 1.400 39.897 38.460 0.062 0.000 1.104 33 Y HN 0.165 nan 8.280 nan 0.000 0.481 34 D N 0.803 121.232 120.400 0.049 0.000 2.350 34 D HA -0.175 4.469 4.640 0.006 0.000 0.216 34 D C 1.756 177.986 176.300 -0.118 0.000 0.968 34 D CA 0.739 54.735 54.000 -0.006 0.000 0.894 34 D CB 0.058 40.851 40.800 -0.012 0.000 0.909 34 D HN 0.543 nan 8.370 nan 0.000 0.520 35 I N -0.367 120.027 120.570 -0.293 0.000 2.264 35 I HA -0.193 3.980 4.170 0.006 0.000 0.248 35 I C 1.583 177.374 176.117 -0.543 0.000 1.111 35 I CA 1.151 62.121 61.300 -0.549 0.000 1.382 35 I CB -0.357 37.052 38.000 -0.984 0.000 1.060 35 I HN -0.178 nan 8.210 nan 0.000 0.418 36 F N 0.933 120.790 119.950 -0.156 0.000 2.186 36 F HA -0.122 4.408 4.527 0.005 0.000 0.299 36 F C 2.504 178.249 175.800 -0.092 0.000 1.090 36 F CA 1.504 59.401 58.000 -0.172 0.000 1.307 36 F CB -1.147 37.865 39.000 0.019 0.000 1.019 36 F HN 0.195 nan 8.300 nan 0.000 0.489 37 E N 1.061 121.342 120.200 0.135 0.000 2.072 37 E HA -0.166 4.187 4.350 0.006 0.000 0.191 37 E C 1.950 178.551 176.600 0.003 0.000 0.985 37 E CA 1.515 57.984 56.400 0.115 0.000 0.801 37 E CB -0.231 29.537 29.700 0.114 0.000 0.750 37 E HN 0.181 nan 8.360 nan 0.000 0.452 38 K N 0.185 120.535 120.400 -0.083 0.000 2.097 38 K HA -0.099 4.225 4.320 0.006 0.000 0.206 38 K C 2.337 178.822 176.600 -0.192 0.000 1.049 38 K CA 1.241 57.450 56.287 -0.131 0.000 0.933 38 K CB -0.327 32.076 32.500 -0.162 0.000 0.717 38 K HN 0.268 nan 8.250 nan 0.000 0.442 39 L N 0.759 121.787 121.223 -0.326 0.000 2.093 39 L HA -0.132 4.211 4.340 0.006 0.000 0.208 39 L C 2.443 179.186 176.870 -0.213 0.000 1.085 39 L CA 0.827 55.349 54.840 -0.530 0.000 0.755 39 L CB -0.401 40.864 42.059 -1.324 0.000 0.904 39 L HN 0.083 nan 8.230 nan 0.000 0.435 40 I N -0.130 120.464 120.570 0.039 0.000 2.142 40 I HA -0.298 3.876 4.170 0.006 0.000 0.240 40 I C 2.462 178.655 176.117 0.125 0.000 1.078 40 I CA 1.466 62.947 61.300 0.301 0.000 1.343 40 I CB -0.298 37.852 38.000 0.249 0.000 1.046 40 I HN 0.262 nan 8.210 nan 0.000 0.405 41 E N 0.639 120.851 120.200 0.019 0.000 2.085 41 E HA -0.309 4.045 4.350 0.006 0.000 0.194 41 E C 2.127 178.674 176.600 -0.088 0.000 0.994 41 E CA 1.409 57.793 56.400 -0.027 0.000 0.801 41 E CB -0.139 29.536 29.700 -0.042 0.000 0.743 41 E HN 0.335 nan 8.360 nan 0.000 0.453 42 K N 0.860 121.157 120.400 -0.172 0.000 2.057 42 K HA -0.241 4.083 4.320 0.006 0.000 0.207 42 K C 2.285 178.536 176.600 -0.581 0.000 1.049 42 K CA 1.402 57.428 56.287 -0.435 0.000 0.931 42 K CB 0.041 32.283 32.500 -0.429 0.000 0.714 42 K HN -0.095 nan 8.250 nan 0.000 0.440 43 Q N 0.784 120.509 119.800 -0.126 0.000 2.050 43 Q HA -0.106 4.237 4.340 0.006 0.000 0.202 43 Q C 1.859 177.984 176.000 0.208 0.000 0.980 43 Q CA 1.779 57.675 55.803 0.155 0.000 0.840 43 Q CB -0.260 28.796 28.738 0.530 0.000 0.898 43 Q HN 0.396 nan 8.270 nan 0.000 0.424 44 L N 0.217 121.545 121.223 0.175 0.000 2.042 44 L HA -0.191 4.153 4.340 0.006 0.000 0.210 44 L C 2.520 179.511 176.870 0.201 0.000 1.076 44 L CA 1.498 56.456 54.840 0.196 0.000 0.749 44 L CB -0.887 41.227 42.059 0.092 0.000 0.893 44 L HN 0.380 nan 8.230 nan 0.000 0.432 45 S N -0.376 115.368 115.700 0.074 0.000 2.442 45 S HA -0.132 4.342 4.470 0.006 0.000 0.236 45 S C 1.578 176.410 174.600 0.387 0.000 1.007 45 S CA 0.841 59.118 58.200 0.129 0.000 0.965 45 S CB -0.394 62.808 63.200 0.002 0.000 0.773 45 S HN 0.302 nan 8.310 nan 0.000 0.504 46 F N 1.109 121.222 119.950 0.272 0.000 2.765 46 F HA 0.440 4.970 4.527 0.006 0.000 0.302 46 F C 0.557 176.617 175.800 0.434 0.000 1.111 46 F CA -2.559 55.626 58.000 0.309 0.000 1.359 46 F CB -1.390 37.794 39.000 0.306 0.000 1.097 46 F HN 0.195 nan 8.300 nan 0.000 0.577 47 F N 3.976 124.187 119.950 0.435 0.000 2.548 47 F HA 0.013 4.544 4.527 0.005 0.000 0.403 47 F C 0.151 176.166 175.800 0.358 0.000 1.004 47 F CA -0.364 57.829 58.000 0.322 0.000 1.177 47 F CB 0.141 39.269 39.000 0.213 0.000 0.974 47 F HN 0.124 nan 8.300 nan 0.000 0.541 48 W N 6.633 127.581 121.300 -0.587 0.000 3.083 48 W HA 0.585 5.248 4.660 0.005 0.000 0.333 48 W C -1.464 174.719 176.519 -0.559 0.000 1.217 48 W CA -1.231 55.897 57.345 -0.361 0.000 1.170 48 W CB 0.998 30.376 29.460 -0.137 0.000 1.437 48 W HN 0.298 nan 8.180 nan 0.000 0.557 49 R N 2.257 122.694 120.500 -0.105 0.000 2.388 49 R HA 0.281 4.624 4.340 0.006 0.000 0.314 49 R C -1.768 174.539 176.300 0.012 0.000 0.959 49 R CA -1.968 54.023 56.100 -0.181 0.000 0.851 49 R CB 2.076 32.362 30.300 -0.024 0.000 1.168 49 R HN 0.121 nan 8.270 nan 0.000 0.472 50 P HA -0.180 nan 4.420 nan 0.000 0.215 50 P C 0.459 177.671 177.300 -0.147 0.000 1.163 50 P CA 1.346 64.499 63.100 0.088 0.000 0.894 50 P CB 0.453 32.130 31.700 -0.039 0.000 0.791 51 E N -0.296 119.637 120.200 -0.446 0.000 2.333 51 E HA -0.192 4.162 4.350 0.006 0.000 0.200 51 E C 1.726 178.155 176.600 -0.285 0.000 1.010 51 E CA 0.995 56.926 56.400 -0.782 0.000 0.841 51 E CB -0.795 28.654 29.700 -0.418 0.000 0.757 51 E HN 0.499 nan 8.360 nan 0.000 0.508 52 E N -0.014 120.137 120.200 -0.081 0.000 2.358 52 E HA -0.000 4.353 4.350 0.006 0.000 0.195 52 E C -0.103 176.549 176.600 0.086 0.000 1.010 52 E CA 0.018 56.433 56.400 0.025 0.000 0.856 52 E CB 0.409 30.146 29.700 0.061 0.000 0.795 52 E HN 0.028 nan 8.360 nan 0.000 0.504 53 V N 2.522 122.519 119.914 0.137 0.000 2.572 53 V HA -0.035 4.089 4.120 0.006 0.000 0.291 53 V C 0.108 176.329 176.094 0.212 0.000 1.039 53 V CA -0.149 62.253 62.300 0.169 0.000 1.055 53 V CB 1.002 32.927 31.823 0.171 0.000 0.969 53 V HN 0.054 nan 8.190 nan 0.000 0.482 54 D N 3.858 124.332 120.400 0.123 0.000 2.336 54 D HA 0.186 4.829 4.640 0.006 0.000 0.249 54 D C 0.537 176.872 176.300 0.058 0.000 1.213 54 D CA -0.066 53.991 54.000 0.095 0.000 0.870 54 D CB 1.401 42.238 40.800 0.062 0.000 1.076 54 D HN 0.399 nan 8.370 nan 0.000 0.483 55 V N 1.493 121.423 119.914 0.025 0.000 3.319 55 V HA 0.104 4.227 4.120 0.006 0.000 0.317 55 V C 1.573 177.636 176.094 -0.051 0.000 1.411 55 V CA 0.559 62.826 62.300 -0.054 0.000 1.112 55 V CB -0.257 31.447 31.823 -0.198 0.000 1.031 55 V HN 0.427 nan 8.190 nan 0.000 0.448 56 S N 1.055 116.748 115.700 -0.011 0.000 2.359 56 S HA -0.299 4.174 4.470 0.006 0.000 0.222 56 S C 2.046 176.636 174.600 -0.017 0.000 1.038 56 S CA 1.872 60.067 58.200 -0.008 0.000 1.051 56 S CB -0.777 62.430 63.200 0.012 0.000 0.944 56 S HN 0.620 nan 8.310 nan 0.000 0.433 57 R N 1.406 121.898 120.500 -0.012 0.000 2.105 57 R HA -0.145 4.198 4.340 0.006 0.000 0.239 57 R C 1.547 177.828 176.300 -0.032 0.000 1.135 57 R CA 1.818 57.909 56.100 -0.015 0.000 0.967 57 R CB -0.924 29.373 30.300 -0.005 0.000 0.861 57 R HN 0.417 nan 8.270 nan 0.000 0.442 58 D N -0.328 120.040 120.400 -0.053 0.000 2.254 58 D HA -0.219 4.424 4.640 0.006 0.000 0.201 58 D C 1.847 178.097 176.300 -0.084 0.000 0.998 58 D CA 1.038 54.981 54.000 -0.094 0.000 0.885 58 D CB -0.186 40.536 40.800 -0.130 0.000 0.915 58 D HN 0.215 nan 8.370 nan 0.000 0.460 59 R N 0.113 120.579 120.500 -0.057 0.000 2.090 59 R HA -0.056 4.287 4.340 0.006 0.000 0.228 59 R C 1.920 178.227 176.300 0.011 0.000 1.110 59 R CA 0.625 56.711 56.100 -0.024 0.000 0.973 59 R CB 0.034 30.320 30.300 -0.025 0.000 0.869 59 R HN 0.153 nan 8.270 nan 0.000 0.440 60 I N 1.311 121.877 120.570 -0.007 0.000 2.233 60 I HA -0.219 3.954 4.170 0.006 0.000 0.243 60 I C 1.623 177.729 176.117 -0.018 0.000 1.093 60 I CA 1.313 62.608 61.300 -0.008 0.000 1.380 60 I CB -1.275 36.718 38.000 -0.011 0.000 1.067 60 I HN 0.096 nan 8.210 nan 0.000 0.413 61 D N 0.534 120.917 120.400 -0.028 0.000 2.126 61 D HA -0.269 4.375 4.640 0.006 0.000 0.190 61 D C 2.125 178.383 176.300 -0.070 0.000 1.001 61 D CA 1.516 55.487 54.000 -0.048 0.000 0.841 61 D CB -0.610 40.152 40.800 -0.064 0.000 0.949 61 D HN 0.333 nan 8.370 nan 0.000 0.446 62 Y N 1.516 121.685 120.300 -0.219 0.000 2.165 62 Y HA -0.255 4.299 4.550 0.006 0.000 0.286 62 Y C 2.487 178.295 175.900 -0.153 0.000 1.155 62 Y CA 2.217 60.160 58.100 -0.262 0.000 1.164 62 Y CB -0.345 37.928 38.460 -0.313 0.000 0.978 62 Y HN 0.091 nan 8.280 nan 0.000 0.513 63 Q N -0.280 119.485 119.800 -0.059 0.000 2.124 63 Q HA -0.162 4.182 4.340 0.006 0.000 0.202 63 Q C 2.124 178.046 176.000 -0.130 0.000 0.977 63 Q CA 1.552 57.301 55.803 -0.090 0.000 0.850 63 Q CB -0.535 28.195 28.738 -0.014 0.000 0.901 63 Q HN 0.447 nan 8.270 nan 0.000 0.429 64 A N 1.325 124.080 122.820 -0.107 0.000 2.067 64 A HA 0.114 4.437 4.320 0.006 0.000 0.219 64 A C 1.199 178.713 177.584 -0.116 0.000 1.158 64 A CA 0.131 52.115 52.037 -0.089 0.000 0.661 64 A CB -0.434 18.531 19.000 -0.058 0.000 0.801 64 A HN 0.384 nan 8.150 nan 0.000 0.452 65 L N 0.731 121.840 121.223 -0.188 0.000 2.483 65 L HA 0.142 4.486 4.340 0.006 0.000 0.276 65 L C -2.223 174.539 176.870 -0.181 0.000 1.213 65 L CA -1.595 53.130 54.840 -0.192 0.000 0.843 65 L CB 0.112 41.985 42.059 -0.310 0.000 1.107 65 L HN 0.067 nan 8.230 nan 0.000 0.487 66 P HA 0.062 nan 4.420 nan 0.000 0.276 66 P C 0.255 177.480 177.300 -0.125 0.000 1.230 66 P CA -0.264 62.781 63.100 -0.093 0.000 0.776 66 P CB 0.718 32.367 31.700 -0.086 0.000 0.888 67 E N 2.187 122.366 120.200 -0.035 0.000 2.236 67 E HA -0.264 4.089 4.350 0.006 0.000 0.205 67 E C 1.636 178.260 176.600 0.039 0.000 1.028 67 E CA 1.711 58.101 56.400 -0.015 0.000 0.827 67 E CB -0.462 29.250 29.700 0.018 0.000 0.735 67 E HN 0.664 nan 8.360 nan 0.000 0.470 68 H N -0.311 118.763 119.070 0.007 0.000 2.470 68 H HA 0.124 4.684 4.556 0.006 0.000 0.289 68 H C 1.418 176.823 175.328 0.129 0.000 1.033 68 H CA 0.908 56.983 56.048 0.045 0.000 1.331 68 H CB -0.135 29.633 29.762 0.011 0.000 1.414 68 H HN 0.219 nan 8.280 nan 0.000 0.545 69 E N 1.162 121.119 120.200 -0.406 0.000 2.158 69 E HA -0.042 4.311 4.350 0.006 0.000 0.191 69 E C 2.034 178.705 176.600 0.118 0.000 0.982 69 E CA 0.179 56.522 56.400 -0.094 0.000 0.823 69 E CB 0.261 29.892 29.700 -0.116 0.000 0.766 69 E HN 0.501 nan 8.360 nan 0.000 0.468 70 K N 0.309 120.681 120.400 -0.046 0.000 2.001 70 K HA -0.157 4.166 4.320 0.006 0.000 0.208 70 K C 2.269 178.969 176.600 0.167 0.000 1.048 70 K CA 1.044 57.286 56.287 -0.076 0.000 0.932 70 K CB -0.345 31.990 32.500 -0.275 0.000 0.715 70 K HN 0.236 nan 8.250 nan 0.000 0.437 71 H N 0.985 120.077 119.070 0.036 0.000 2.357 71 H HA -0.154 4.405 4.556 0.006 0.000 0.296 71 H C 2.020 177.350 175.328 0.004 0.000 1.108 71 H CA 1.745 57.800 56.048 0.011 0.000 1.273 71 H CB 0.046 29.771 29.762 -0.061 0.000 1.367 71 H HN 0.156 nan 8.280 nan 0.000 0.498 72 I N -0.297 120.324 120.570 0.085 0.000 2.233 72 I HA -0.255 3.919 4.170 0.006 0.000 0.243 72 I C 2.480 178.653 176.117 0.092 0.000 1.093 72 I CA 0.911 62.217 61.300 0.009 0.000 1.380 72 I CB -0.466 37.628 38.000 0.156 0.000 1.067 72 I HN 0.152 nan 8.210 nan 0.000 0.413 73 F N 1.425 121.418 119.950 0.072 0.000 2.069 73 F HA -0.294 4.237 4.527 0.006 0.000 0.298 73 F C 2.282 178.037 175.800 -0.076 0.000 1.113 73 F CA 1.770 59.707 58.000 -0.105 0.000 1.214 73 F CB -0.212 38.563 39.000 -0.375 0.000 0.978 73 F HN -0.085 nan 8.300 nan 0.000 0.474 74 I N 0.108 120.732 120.570 0.090 0.000 2.252 74 I HA -0.250 3.923 4.170 0.006 0.000 0.245 74 I C 2.502 178.547 176.117 -0.119 0.000 1.102 74 I CA 1.556 62.837 61.300 -0.032 0.000 1.385 74 I CB -0.912 37.160 38.000 0.120 0.000 1.064 74 I HN 0.119 nan 8.210 nan 0.000 0.414 75 S N 0.515 116.153 115.700 -0.104 0.000 2.370 75 S HA -0.242 4.231 4.470 0.006 0.000 0.226 75 S C 1.865 176.579 174.600 0.191 0.000 1.033 75 S CA 1.697 59.937 58.200 0.068 0.000 1.011 75 S CB -0.703 62.427 63.200 -0.117 0.000 0.852 75 S HN 0.536 nan 8.310 nan 0.000 0.457 76 N N 1.437 120.174 118.700 0.061 0.000 2.043 76 N HA -0.096 4.648 4.740 0.006 0.000 0.193 76 N C 1.667 177.042 175.510 -0.225 0.000 1.037 76 N CA 1.056 54.089 53.050 -0.029 0.000 0.851 76 N CB -0.609 37.812 38.487 -0.111 0.000 1.027 76 N HN 0.224 nan 8.380 nan 0.000 0.422 77 L N 1.346 122.321 121.223 -0.413 0.000 2.043 77 L HA -0.136 4.207 4.340 0.006 0.000 0.212 77 L C 1.925 178.529 176.870 -0.444 0.000 1.075 77 L CA 1.818 56.349 54.840 -0.514 0.000 0.752 77 L CB -0.721 41.007 42.059 -0.550 0.000 0.891 77 L HN 0.174 nan 8.230 nan 0.000 0.432 78 K N -1.940 118.300 120.400 -0.267 0.000 2.063 78 K HA -0.257 4.066 4.320 0.006 0.000 0.208 78 K C 2.155 178.665 176.600 -0.149 0.000 1.048 78 K CA 1.919 58.098 56.287 -0.179 0.000 0.928 78 K CB -0.456 32.013 32.500 -0.053 0.000 0.713 78 K HN 0.372 nan 8.250 nan 0.000 0.442 79 Y N 2.100 122.211 120.300 -0.316 0.000 2.263 79 Y HA -0.158 4.395 4.550 0.006 0.000 0.292 79 Y C 2.048 177.744 175.900 -0.341 0.000 1.130 79 Y CA 1.319 59.195 58.100 -0.373 0.000 1.179 79 Y CB -0.096 38.003 38.460 -0.602 0.000 0.998 79 Y HN 0.093 nan 8.280 nan 0.000 0.532 80 Q N -0.837 118.719 119.800 -0.408 0.000 2.050 80 Q HA -0.180 4.163 4.340 0.006 0.000 0.202 80 Q C 2.126 177.774 176.000 -0.587 0.000 0.980 80 Q CA 2.355 57.827 55.803 -0.551 0.000 0.840 80 Q CB -0.375 27.942 28.738 -0.701 0.000 0.898 80 Q HN 0.390 nan 8.270 nan 0.000 0.424 81 T N 1.708 115.862 114.554 -0.666 0.000 2.665 81 T HA -0.188 4.166 4.350 0.006 0.000 0.268 81 T C 1.809 176.442 174.700 -0.112 0.000 1.035 81 T CA 1.286 63.194 62.100 -0.319 0.000 1.151 81 T CB -0.337 68.430 68.868 -0.169 0.000 0.862 81 T HN 0.176 nan 8.240 nan 0.000 0.438 82 L N 0.663 121.785 121.223 -0.167 0.000 1.994 82 L HA -0.021 4.323 4.340 0.006 0.000 0.208 82 L C 2.275 179.049 176.870 -0.161 0.000 1.071 82 L CA 1.575 56.339 54.840 -0.127 0.000 0.745 82 L CB -0.463 41.518 42.059 -0.130 0.000 0.892 82 L HN 0.244 nan 8.230 nan 0.000 0.431 83 L N -0.716 120.323 121.223 -0.306 0.000 2.046 83 L HA -0.225 4.118 4.340 0.006 0.000 0.208 83 L C 2.159 179.001 176.870 -0.047 0.000 1.077 83 L CA 1.443 56.144 54.840 -0.232 0.000 0.747 83 L CB -0.860 40.987 42.059 -0.353 0.000 0.896 83 L HN 0.364 nan 8.230 nan 0.000 0.432 84 D N -0.716 119.705 120.400 0.035 0.000 2.224 84 D HA -0.094 4.549 4.640 0.006 0.000 0.205 84 D C 2.354 178.689 176.300 0.057 0.000 0.965 84 D CA 0.777 54.862 54.000 0.141 0.000 0.852 84 D CB 0.274 41.282 40.800 0.347 0.000 0.947 84 D HN 0.134 nan 8.370 nan 0.000 0.494 85 S N 0.372 116.091 115.700 0.032 0.000 2.368 85 S HA -0.084 4.390 4.470 0.006 0.000 0.225 85 S C 2.108 176.677 174.600 -0.051 0.000 1.030 85 S CA 0.604 58.802 58.200 -0.004 0.000 0.999 85 S CB 0.025 63.225 63.200 0.000 0.000 0.844 85 S HN 0.263 nan 8.310 nan 0.000 0.459 86 I N 1.027 121.567 120.570 -0.051 0.000 2.500 86 I HA -0.078 4.096 4.170 0.006 0.000 0.252 86 I C 2.381 178.415 176.117 -0.138 0.000 1.142 86 I CA 0.730 61.981 61.300 -0.081 0.000 1.451 86 I CB -0.156 37.837 38.000 -0.011 0.000 1.093 86 I HN 0.157 nan 8.210 nan 0.000 0.430 87 Q N 0.601 120.350 119.800 -0.086 0.000 2.311 87 Q HA -0.007 4.336 4.340 0.006 0.000 0.203 87 Q C 2.278 178.123 176.000 -0.258 0.000 0.954 87 Q CA 1.253 56.973 55.803 -0.138 0.000 0.885 87 Q CB -0.426 28.319 28.738 0.012 0.000 0.963 87 Q HN 0.565 nan 8.270 nan 0.000 0.471 88 G N 1.857 110.545 108.800 -0.187 0.000 2.421 88 G HA2 -0.283 3.680 3.960 0.006 0.000 0.216 88 G HA3 -0.283 3.680 3.960 0.006 0.000 0.216 88 G C 1.551 176.302 174.900 -0.248 0.000 1.171 88 G CA 1.008 45.983 45.100 -0.209 0.000 0.775 88 G HN 0.441 nan 8.290 nan 0.000 0.543 89 R N -0.261 120.094 120.500 -0.241 0.000 2.128 89 R HA 0.234 4.577 4.340 0.006 0.000 0.211 89 R C 2.444 178.531 176.300 -0.356 0.000 1.067 89 R CA 1.214 57.161 56.100 -0.255 0.000 1.010 89 R CB -0.591 29.588 30.300 -0.201 0.000 0.922 89 R HN 0.181 nan 8.270 nan 0.000 0.457 90 S N 2.284 117.695 115.700 -0.482 0.000 2.359 90 S HA -0.073 4.400 4.470 0.006 0.000 0.223 90 S C -0.910 173.270 174.600 -0.701 0.000 1.039 90 S CA 1.666 59.395 58.200 -0.784 0.000 1.042 90 S CB -1.045 61.315 63.200 -1.400 0.000 0.915 90 S HN 0.306 nan 8.310 nan 0.000 0.439 91 P HA -0.042 nan 4.420 nan 0.000 0.218 91 P C 1.003 178.072 177.300 -0.384 0.000 1.148 91 P CA 0.999 63.748 63.100 -0.585 0.000 0.822 91 P CB -0.107 30.948 31.700 -1.076 0.000 0.784 92 N N -0.938 117.548 118.700 -0.356 0.000 2.109 92 N HA -0.067 4.677 4.740 0.006 0.000 0.188 92 N C 1.726 177.123 175.510 -0.187 0.000 1.034 92 N CA 1.005 53.916 53.050 -0.232 0.000 0.846 92 N CB -1.021 37.345 38.487 -0.202 0.000 1.010 92 N HN -0.031 nan 8.380 nan 0.000 0.425 93 V N 1.171 120.954 119.914 -0.218 0.000 2.515 93 V HA -0.075 4.048 4.120 0.006 0.000 0.250 93 V C 2.187 178.194 176.094 -0.145 0.000 1.058 93 V CA 1.746 63.941 62.300 -0.176 0.000 1.064 93 V CB -0.692 31.020 31.823 -0.184 0.000 0.675 93 V HN 0.287 nan 8.190 nan 0.000 0.461 94 A N -0.530 122.190 122.820 -0.167 0.000 1.924 94 A HA 0.170 4.494 4.320 0.006 0.000 0.211 94 A C 2.082 179.659 177.584 -0.012 0.000 1.198 94 A CA 0.772 52.776 52.037 -0.056 0.000 0.657 94 A CB -0.148 18.873 19.000 0.035 0.000 0.852 94 A HN 0.454 nan 8.150 nan 0.000 0.454 95 L N -0.771 120.435 121.223 -0.028 0.000 2.168 95 L HA 0.078 4.422 4.340 0.006 0.000 0.203 95 L C 2.395 179.303 176.870 0.063 0.000 1.078 95 L CA 0.335 55.206 54.840 0.052 0.000 0.780 95 L CB -0.664 41.463 42.059 0.113 0.000 0.939 95 L HN 0.262 nan 8.230 nan 0.000 0.451 96 L N 0.607 121.827 121.223 -0.005 0.000 2.021 96 L HA -0.206 4.137 4.340 0.006 0.000 0.215 96 L C -0.268 176.632 176.870 0.050 0.000 1.074 96 L CA 1.835 56.679 54.840 0.007 0.000 0.760 96 L CB -1.493 40.548 42.059 -0.030 0.000 0.889 96 L HN 0.255 nan 8.230 nan 0.000 0.433 97 P HA -0.092 nan 4.420 nan 0.000 0.234 97 P C 1.235 178.694 177.300 0.264 0.000 1.167 97 P CA 1.140 64.237 63.100 -0.004 0.000 0.763 97 P CB 0.143 31.758 31.700 -0.142 0.000 0.835 98 L N -2.432 118.902 121.223 0.185 0.000 2.817 98 L HA 0.248 4.591 4.340 0.006 0.000 0.248 98 L C 0.802 177.736 176.870 0.107 0.000 1.133 98 L CA -0.254 54.664 54.840 0.131 0.000 0.935 98 L CB 0.239 42.234 42.059 -0.106 0.000 1.266 98 L HN -0.138 nan 8.230 nan 0.000 0.535 99 I N 0.324 120.947 120.570 0.088 0.000 2.529 99 I HA -0.013 4.161 4.170 0.006 0.000 0.284 99 I C 0.874 176.965 176.117 -0.042 0.000 1.082 99 I CA 0.394 61.637 61.300 -0.095 0.000 1.406 99 I CB 1.308 39.229 38.000 -0.132 0.000 1.405 99 I HN 0.092 nan 8.210 nan 0.000 0.548 100 S N 5.849 121.493 115.700 -0.095 0.000 2.819 100 S HA 0.383 4.856 4.470 0.006 0.000 0.249 100 S C -0.009 174.560 174.600 -0.053 0.000 1.030 100 S CA -0.527 57.658 58.200 -0.026 0.000 1.052 100 S CB -0.378 62.851 63.200 0.048 0.000 1.017 100 S HN 0.572 nan 8.310 nan 0.000 0.576 101 I N -2.102 118.415 120.570 -0.089 0.000 2.582 101 I HA 0.552 4.725 4.170 0.006 0.000 0.292 101 I C -2.458 173.619 176.117 -0.066 0.000 1.066 101 I CA -2.813 58.447 61.300 -0.065 0.000 1.053 101 I CB 2.407 40.391 38.000 -0.028 0.000 1.241 101 I HN -0.283 nan 8.210 nan 0.000 0.421 102 P HA -0.215 nan 4.420 nan 0.000 0.216 102 P C 1.156 178.459 177.300 0.006 0.000 1.153 102 P CA 1.619 64.665 63.100 -0.090 0.000 0.848 102 P CB 0.035 31.599 31.700 -0.227 0.000 0.787 103 E N 0.389 120.625 120.200 0.060 0.000 2.118 103 E HA -0.184 4.170 4.350 0.006 0.000 0.195 103 E C 2.053 178.782 176.600 0.214 0.000 0.992 103 E CA 1.069 57.602 56.400 0.220 0.000 0.804 103 E CB -1.331 28.531 29.700 0.270 0.000 0.741 103 E HN 0.184 nan 8.360 nan 0.000 0.458 104 L N 1.654 122.890 121.223 0.020 0.000 2.179 104 L HA -0.008 4.336 4.340 0.006 0.000 0.208 104 L C 2.414 179.264 176.870 -0.032 0.000 1.096 104 L CA 1.856 56.575 54.840 -0.202 0.000 0.779 104 L CB -0.543 41.217 42.059 -0.498 0.000 0.922 104 L HN 0.182 nan 8.230 nan 0.000 0.443 105 E N -1.027 119.165 120.200 -0.013 0.000 2.031 105 E HA -0.216 4.138 4.350 0.006 0.000 0.193 105 E C 1.768 178.415 176.600 0.079 0.000 0.994 105 E CA 1.895 58.303 56.400 0.014 0.000 0.800 105 E CB -0.056 29.649 29.700 0.009 0.000 0.752 105 E HN 0.503 nan 8.360 nan 0.000 0.447 106 T N 1.027 115.683 114.554 0.169 0.000 2.867 106 T HA -0.161 4.192 4.350 0.006 0.000 0.268 106 T C 1.184 176.019 174.700 0.225 0.000 1.057 106 T CA 1.041 63.273 62.100 0.219 0.000 1.136 106 T CB -0.432 68.670 68.868 0.391 0.000 0.874 106 T HN 0.445 nan 8.240 nan 0.000 0.466 107 W N 1.658 123.039 121.300 0.136 0.000 2.335 107 W HA -0.197 4.467 4.660 0.005 0.000 0.311 107 W C 1.738 178.396 176.519 0.233 0.000 1.213 107 W CA 0.734 58.184 57.345 0.174 0.000 1.274 107 W CB -0.464 29.092 29.460 0.160 0.000 1.148 107 W HN 0.030 nan 8.180 nan 0.000 0.498 108 V N 1.562 121.397 119.914 -0.131 0.000 2.407 108 V HA -0.297 3.827 4.120 0.006 0.000 0.248 108 V C 2.227 178.178 176.094 -0.240 0.000 1.055 108 V CA 2.338 64.526 62.300 -0.187 0.000 1.049 108 V CB -0.832 30.961 31.823 -0.050 0.000 0.662 108 V HN 0.195 nan 8.190 nan 0.000 0.455 109 E N -0.341 119.783 120.200 -0.127 0.000 2.106 109 E HA -0.159 4.194 4.350 0.006 0.000 0.192 109 E C 2.275 178.834 176.600 -0.068 0.000 0.984 109 E CA 1.661 58.005 56.400 -0.095 0.000 0.806 109 E CB -0.244 29.438 29.700 -0.031 0.000 0.750 109 E HN 0.575 nan 8.360 nan 0.000 0.458 110 T N 0.753 115.267 114.554 -0.066 0.000 2.777 110 T HA -0.158 4.196 4.350 0.006 0.000 0.266 110 T C 1.217 175.884 174.700 -0.055 0.000 1.040 110 T CA 1.027 63.138 62.100 0.020 0.000 1.141 110 T CB -0.271 68.667 68.868 0.116 0.000 0.868 110 T HN 0.357 nan 8.240 nan 0.000 0.444 111 W N 2.719 123.593 121.300 -0.710 0.000 2.333 111 W HA -0.034 4.629 4.660 0.005 0.000 0.316 111 W C 2.565 178.782 176.519 -0.504 0.000 1.215 111 W CA 0.911 57.758 57.345 -0.830 0.000 1.278 111 W CB -1.251 27.482 29.460 -1.212 0.000 1.154 111 W HN 0.257 nan 8.180 nan 0.000 0.486 112 A N 0.226 122.780 122.820 -0.443 0.000 1.883 112 A HA -0.238 4.085 4.320 0.006 0.000 0.217 112 A C 2.112 179.557 177.584 -0.232 0.000 1.186 112 A CA 1.889 53.658 52.037 -0.447 0.000 0.624 112 A CB -1.683 17.076 19.000 -0.401 0.000 0.822 112 A HN 0.435 nan 8.150 nan 0.000 0.444 113 F N 2.171 121.994 119.950 -0.212 0.000 2.095 113 F HA -0.236 4.295 4.527 0.005 0.000 0.298 113 F C 2.722 178.427 175.800 -0.159 0.000 1.104 113 F CA 2.087 59.999 58.000 -0.146 0.000 1.232 113 F CB -0.676 38.275 39.000 -0.082 0.000 0.987 113 F HN 0.321 nan 8.300 nan 0.000 0.475 114 S N -0.246 115.236 115.700 -0.363 0.000 2.419 114 S HA -0.192 4.281 4.470 0.006 0.000 0.235 114 S C 1.792 175.967 174.600 -0.709 0.000 1.019 114 S CA 1.320 59.244 58.200 -0.460 0.000 0.982 114 S CB -0.672 62.548 63.200 0.033 0.000 0.789 114 S HN 0.578 nan 8.310 nan 0.000 0.490 115 E N 1.553 121.468 120.200 -0.475 0.000 2.107 115 E HA -0.073 4.281 4.350 0.006 0.000 0.191 115 E C 2.478 178.880 176.600 -0.330 0.000 0.982 115 E CA 1.610 57.779 56.400 -0.385 0.000 0.809 115 E CB -0.983 28.618 29.700 -0.165 0.000 0.756 115 E HN 0.938 nan 8.360 nan 0.000 0.459 116 T N -0.311 114.017 114.554 -0.377 0.000 2.962 116 T HA -0.049 4.304 4.350 0.006 0.000 0.270 116 T C 1.895 176.365 174.700 -0.383 0.000 1.088 116 T CA 0.430 62.349 62.100 -0.302 0.000 1.127 116 T CB -0.063 68.649 68.868 -0.259 0.000 0.883 116 T HN -0.039 nan 8.240 nan 0.000 0.493 117 I N 1.585 121.792 120.570 -0.605 0.000 2.353 117 I HA -0.044 4.130 4.170 0.006 0.000 0.248 117 I C 2.411 178.277 176.117 -0.419 0.000 1.119 117 I CA 1.148 62.063 61.300 -0.641 0.000 1.417 117 I CB -1.340 36.085 38.000 -0.958 0.000 1.078 117 I HN 0.463 nan 8.210 nan 0.000 0.421 118 H N 0.332 119.203 119.070 -0.332 0.000 2.319 118 H HA -0.130 4.429 4.556 0.006 0.000 0.299 118 H C 2.476 177.583 175.328 -0.368 0.000 1.092 118 H CA 1.461 57.357 56.048 -0.254 0.000 1.302 118 H CB 0.069 29.849 29.762 0.029 0.000 1.373 118 H HN 0.227 nan 8.280 nan 0.000 0.497 119 S N 0.493 116.200 115.700 0.010 0.000 2.382 119 S HA -0.122 4.351 4.470 0.006 0.000 0.228 119 S C 2.030 176.642 174.600 0.020 0.000 1.027 119 S CA 0.904 59.177 58.200 0.122 0.000 0.991 119 S CB -0.072 63.174 63.200 0.078 0.000 0.823 119 S HN 0.392 nan 8.310 nan 0.000 0.469 120 R N 1.436 121.871 120.500 -0.107 0.000 2.081 120 R HA -0.066 4.278 4.340 0.006 0.000 0.235 120 R C 2.763 179.027 176.300 -0.060 0.000 1.131 120 R CA 1.592 57.637 56.100 -0.092 0.000 0.960 120 R CB -0.753 29.441 30.300 -0.177 0.000 0.856 120 R HN 0.579 nan 8.270 nan 0.000 0.436 121 S N 0.643 116.236 115.700 -0.178 0.000 2.399 121 S HA -0.127 4.347 4.470 0.006 0.000 0.231 121 S C 1.776 176.300 174.600 -0.126 0.000 1.022 121 S CA 0.989 59.114 58.200 -0.126 0.000 0.983 121 S CB -0.363 62.779 63.200 -0.097 0.000 0.803 121 S HN 0.175 nan 8.310 nan 0.000 0.480 122 F N 2.123 122.162 119.950 0.148 0.000 2.293 122 F HA 0.150 4.681 4.527 0.005 0.000 0.297 122 F C 2.905 178.800 175.800 0.158 0.000 1.089 122 F CA 0.808 58.877 58.000 0.115 0.000 1.377 122 F CB -1.491 37.565 39.000 0.094 0.000 1.051 122 F HN 0.172 nan 8.300 nan 0.000 0.511 123 T N -1.483 113.299 114.554 0.379 0.000 2.746 123 T HA -0.247 4.106 4.350 0.006 0.000 0.267 123 T C 1.854 176.718 174.700 0.273 0.000 1.039 123 T CA 1.867 64.204 62.100 0.395 0.000 1.142 123 T CB -0.412 68.612 68.868 0.259 0.000 0.866 123 T HN 0.279 nan 8.240 nan 0.000 0.444 124 H N 0.823 119.957 119.070 0.106 0.000 2.353 124 H HA 0.057 4.617 4.556 0.006 0.000 0.300 124 H C 1.933 177.302 175.328 0.068 0.000 1.090 124 H CA 1.398 57.487 56.048 0.069 0.000 1.327 124 H CB -0.493 29.293 29.762 0.041 0.000 1.383 124 H HN 0.373 nan 8.280 nan 0.000 0.508 125 I N -0.411 120.150 120.570 -0.016 0.000 2.193 125 I HA -0.196 3.977 4.170 0.006 0.000 0.240 125 I C 2.348 178.427 176.117 -0.063 0.000 1.084 125 I CA 1.041 62.292 61.300 -0.082 0.000 1.365 125 I CB -0.215 37.826 38.000 0.068 0.000 1.064 125 I HN 0.205 nan 8.210 nan 0.000 0.410 126 I N 1.209 121.778 120.570 -0.001 0.000 2.118 126 I HA -0.336 3.838 4.170 0.006 0.000 0.241 126 I C 2.795 178.875 176.117 -0.061 0.000 1.070 126 I CA 1.762 63.013 61.300 -0.081 0.000 1.327 126 I CB -0.642 37.266 38.000 -0.154 0.000 1.034 126 I HN 0.321 nan 8.210 nan 0.000 0.405 127 R N 1.174 121.688 120.500 0.024 0.000 2.193 127 R HA -0.128 4.215 4.340 0.006 0.000 0.229 127 R C 1.225 177.515 176.300 -0.017 0.000 1.110 127 R CA 1.521 57.641 56.100 0.034 0.000 0.988 127 R CB -0.625 29.734 30.300 0.098 0.000 0.871 127 R HN 0.444 nan 8.270 nan 0.000 0.458 128 N N 1.030 119.686 118.700 -0.074 0.000 2.322 128 N HA 0.070 4.813 4.740 0.006 0.000 0.194 128 N C 1.292 176.732 175.510 -0.117 0.000 1.126 128 N CA 0.741 53.733 53.050 -0.097 0.000 0.845 128 N CB 0.680 39.064 38.487 -0.172 0.000 0.976 128 N HN 0.565 nan 8.380 nan 0.000 0.475 129 I N -4.363 116.115 120.570 -0.152 0.000 4.557 129 I HA 0.308 4.481 4.170 0.006 0.000 0.333 129 I C -0.195 175.806 176.117 -0.195 0.000 1.332 129 I CA -0.100 61.066 61.300 -0.223 0.000 1.240 129 I CB 0.619 38.352 38.000 -0.445 0.000 1.312 129 I HN -0.351 nan 8.210 nan 0.000 0.457 130 V N 1.339 121.177 119.914 -0.127 0.000 3.141 130 V HA 0.417 4.540 4.120 0.006 0.000 0.312 130 V C 0.457 176.545 176.094 -0.011 0.000 1.157 130 V CA -0.470 61.795 62.300 -0.059 0.000 1.041 130 V CB 2.099 33.868 31.823 -0.090 0.000 1.071 130 V HN 0.086 nan 8.190 nan 0.000 0.441 131 N N 0.954 119.663 118.700 0.016 0.000 2.290 131 N HA 0.032 4.776 4.740 0.006 0.000 0.179 131 N C -0.018 175.510 175.510 0.030 0.000 1.016 131 N CA 0.900 53.964 53.050 0.024 0.000 0.871 131 N CB 0.200 38.705 38.487 0.029 0.000 0.987 131 N HN 0.675 nan 8.380 nan 0.000 0.431 132 D N -0.825 119.594 120.400 0.031 0.000 2.402 132 D HA 0.286 4.930 4.640 0.006 0.000 0.252 132 D C -2.104 174.228 176.300 0.052 0.000 1.294 132 D CA -2.032 51.997 54.000 0.047 0.000 0.948 132 D CB 1.689 42.519 40.800 0.049 0.000 1.202 132 D HN -0.151 nan 8.370 nan 0.000 0.561 133 P HA -0.128 nan 4.420 nan 0.000 0.218 133 P C 1.143 178.549 177.300 0.176 0.000 1.146 133 P CA 0.954 64.113 63.100 0.098 0.000 0.820 133 P CB 0.356 32.237 31.700 0.303 0.000 0.778 134 S N -1.240 114.578 115.700 0.197 0.000 2.440 134 S HA -0.105 4.368 4.470 0.006 0.000 0.238 134 S C 1.922 176.601 174.600 0.131 0.000 1.010 134 S CA 0.904 59.220 58.200 0.194 0.000 0.972 134 S CB -1.002 62.272 63.200 0.122 0.000 0.774 134 S HN 0.038 nan 8.310 nan 0.000 0.501 135 V N 1.148 121.106 119.914 0.073 0.000 2.302 135 V HA -0.091 4.032 4.120 0.006 0.000 0.243 135 V C 2.317 178.423 176.094 0.020 0.000 1.036 135 V CA 1.155 63.484 62.300 0.048 0.000 1.020 135 V CB -0.538 31.309 31.823 0.039 0.000 0.657 135 V HN 0.349 nan 8.190 nan 0.000 0.453 136 V N -0.207 119.674 119.914 -0.054 0.000 2.220 136 V HA -0.284 3.839 4.120 0.006 0.000 0.246 136 V C 2.227 178.240 176.094 -0.136 0.000 1.049 136 V CA 2.450 64.655 62.300 -0.158 0.000 1.003 136 V CB -0.908 30.710 31.823 -0.340 0.000 0.634 136 V HN 0.444 nan 8.190 nan 0.000 0.444 137 F N 0.651 120.611 119.950 0.017 0.000 2.161 137 F HA -0.170 4.361 4.527 0.006 0.000 0.300 137 F C 2.412 178.220 175.800 0.014 0.000 1.089 137 F CA 1.683 59.691 58.000 0.012 0.000 1.282 137 F CB -0.770 38.238 39.000 0.013 0.000 1.010 137 F HN 0.238 nan 8.300 nan 0.000 0.485 138 D N -0.312 120.200 120.400 0.186 0.000 2.183 138 D HA -0.174 4.470 4.640 0.006 0.000 0.203 138 D C 1.620 177.972 176.300 0.085 0.000 0.969 138 D CA 1.336 55.406 54.000 0.117 0.000 0.842 138 D CB -0.400 40.455 40.800 0.091 0.000 0.957 138 D HN 0.284 nan 8.370 nan 0.000 0.484 139 D N 0.562 121.005 120.400 0.070 0.000 2.351 139 D HA -0.084 4.560 4.640 0.006 0.000 0.216 139 D C 2.013 178.348 176.300 0.058 0.000 0.968 139 D CA 0.351 54.387 54.000 0.060 0.000 0.899 139 D CB -0.092 40.743 40.800 0.059 0.000 0.907 139 D HN 0.231 nan 8.370 nan 0.000 0.514 140 I N -0.823 119.785 120.570 0.063 0.000 2.333 140 I HA -0.187 3.986 4.170 0.006 0.000 0.246 140 I C 2.257 178.403 176.117 0.049 0.000 1.106 140 I CA 0.367 61.700 61.300 0.055 0.000 1.411 140 I CB -0.086 37.953 38.000 0.065 0.000 1.082 140 I HN -0.062 nan 8.210 nan 0.000 0.420 141 V N 0.673 120.619 119.914 0.054 0.000 2.295 141 V HA -0.270 3.853 4.120 0.006 0.000 0.246 141 V C 2.563 178.675 176.094 0.030 0.000 1.049 141 V CA 2.556 64.879 62.300 0.039 0.000 1.024 141 V CB -1.394 30.452 31.823 0.038 0.000 0.648 141 V HN 0.638 nan 8.190 nan 0.000 0.447 142 T N -2.722 111.852 114.554 0.033 0.000 3.081 142 T HA 0.010 4.363 4.350 0.006 0.000 0.255 142 T C 1.001 175.713 174.700 0.020 0.000 1.113 142 T CA 0.085 62.201 62.100 0.026 0.000 1.082 142 T CB -0.521 68.365 68.868 0.031 0.000 0.939 142 T HN 0.352 nan 8.240 nan 0.000 0.506 143 N N 2.452 121.166 118.700 0.023 0.000 2.400 143 N HA -0.022 4.721 4.740 0.006 0.000 0.278 143 N C 0.855 176.347 175.510 -0.031 0.000 1.247 143 N CA 0.039 53.091 53.050 0.003 0.000 0.970 143 N CB 0.652 39.155 38.487 0.027 0.000 1.312 143 N HN 0.335 nan 8.380 nan 0.000 0.488 144 E N 2.519 122.692 120.200 -0.045 0.000 2.070 144 E HA -0.249 4.105 4.350 0.006 0.000 0.197 144 E C 1.240 177.792 176.600 -0.081 0.000 1.004 144 E CA 1.308 57.678 56.400 -0.049 0.000 0.805 144 E CB -0.060 29.617 29.700 -0.038 0.000 0.744 144 E HN 0.584 nan 8.360 nan 0.000 0.451 145 Q N 0.326 120.008 119.800 -0.196 0.000 2.050 145 Q HA -0.072 4.272 4.340 0.006 0.000 0.202 145 Q C 2.259 178.240 176.000 -0.031 0.000 0.980 145 Q CA 0.811 56.461 55.803 -0.255 0.000 0.840 145 Q CB -0.369 27.796 28.738 -0.955 0.000 0.898 145 Q HN 0.267 nan 8.270 nan 0.000 0.424 146 I N 0.635 121.200 120.570 -0.009 0.000 2.127 146 I HA -0.284 3.889 4.170 0.006 0.000 0.241 146 I C 2.047 178.169 176.117 0.010 0.000 1.075 146 I CA 1.429 62.748 61.300 0.032 0.000 1.334 146 I CB -1.066 36.964 38.000 0.050 0.000 1.040 146 I HN 0.327 nan 8.210 nan 0.000 0.405 147 Q N 0.602 120.408 119.800 0.010 0.000 2.124 147 Q HA -0.237 4.106 4.340 0.006 0.000 0.202 147 Q C 2.145 178.155 176.000 0.018 0.000 0.977 147 Q CA 1.585 57.400 55.803 0.019 0.000 0.850 147 Q CB -0.477 28.267 28.738 0.011 0.000 0.901 147 Q HN 0.573 nan 8.270 nan 0.000 0.429 148 K N 0.848 121.252 120.400 0.007 0.000 2.057 148 K HA -0.137 4.186 4.320 0.006 0.000 0.206 148 K C 2.118 178.731 176.600 0.021 0.000 1.050 148 K CA 1.177 57.473 56.287 0.015 0.000 0.935 148 K CB -0.107 32.400 32.500 0.012 0.000 0.715 148 K HN -0.013 nan 8.250 nan 0.000 0.439 149 R N -0.001 120.500 120.500 0.000 0.000 2.096 149 R HA -0.061 4.283 4.340 0.006 0.000 0.235 149 R C 1.771 178.080 176.300 0.015 0.000 1.127 149 R CA 1.408 57.468 56.100 -0.067 0.000 0.968 149 R CB -0.270 29.800 30.300 -0.383 0.000 0.861 149 R HN 0.341 nan 8.270 nan 0.000 0.440 150 A N 0.660 123.535 122.820 0.093 0.000 2.251 150 A HA 0.007 4.330 4.320 0.006 0.000 0.209 150 A C 0.417 178.049 177.584 0.080 0.000 1.187 150 A CA -0.239 51.888 52.037 0.150 0.000 0.823 150 A CB -0.225 18.864 19.000 0.149 0.000 0.846 150 A HN 0.448 nan 8.150 nan 0.000 0.486 151 E N -0.076 120.155 120.200 0.052 0.000 2.652 151 E HA 0.187 4.540 4.350 0.006 0.000 0.255 151 E C 1.183 177.800 176.600 0.029 0.000 0.952 151 E CA 0.930 57.348 56.400 0.030 0.000 0.947 151 E CB -0.056 29.652 29.700 0.015 0.000 0.912 151 E HN 0.718 nan 8.360 nan 0.000 0.489 152 G N 3.860 112.662 108.800 0.003 0.000 2.175 152 G HA2 -0.268 3.696 3.960 0.006 0.000 0.244 152 G HA3 -0.268 3.696 3.960 0.006 0.000 0.244 152 G C 0.706 175.657 174.900 0.084 0.000 0.982 152 G CA 0.298 45.375 45.100 -0.039 0.000 0.641 152 G HN 0.590 nan 8.290 nan 0.000 0.527 153 I N 1.693 122.325 120.570 0.103 0.000 2.206 153 I HA -0.069 4.104 4.170 0.006 0.000 0.239 153 I C 3.013 179.226 176.117 0.159 0.000 1.078 153 I CA 1.867 63.243 61.300 0.127 0.000 1.367 153 I CB -0.547 37.506 38.000 0.087 0.000 1.078 153 I HN 0.363 nan 8.210 nan 0.000 0.413 154 S N 0.778 116.568 115.700 0.149 0.000 2.387 154 S HA -0.210 4.264 4.470 0.006 0.000 0.230 154 S C 2.075 176.757 174.600 0.136 0.000 1.035 154 S CA 1.783 60.082 58.200 0.165 0.000 1.014 154 S CB -0.861 62.389 63.200 0.084 0.000 0.836 154 S HN 0.441 nan 8.310 nan 0.000 0.466 155 S N 0.975 116.709 115.700 0.055 0.000 2.368 155 S HA -0.045 4.429 4.470 0.006 0.000 0.225 155 S C 1.627 176.226 174.600 -0.003 0.000 1.030 155 S CA 1.293 59.485 58.200 -0.013 0.000 0.999 155 S CB -0.831 62.296 63.200 -0.121 0.000 0.844 155 S HN 0.648 nan 8.310 nan 0.000 0.459 156 Y N 0.409 120.684 120.300 -0.042 0.000 2.163 156 Y HA -0.105 4.449 4.550 0.006 0.000 0.288 156 Y C 2.434 178.320 175.900 -0.023 0.000 1.136 156 Y CA 1.216 59.264 58.100 -0.087 0.000 1.147 156 Y CB -0.698 37.634 38.460 -0.213 0.000 0.987 156 Y HN 0.150 nan 8.280 nan 0.000 0.509 157 Y N 0.544 120.925 120.300 0.135 0.000 2.089 157 Y HA -0.253 4.300 4.550 0.005 0.000 0.282 157 Y C 2.230 178.145 175.900 0.026 0.000 1.139 157 Y CA 1.500 59.628 58.100 0.046 0.000 1.123 157 Y CB -0.933 37.531 38.460 0.006 0.000 0.980 157 Y HN 0.137 nan 8.280 nan 0.000 0.493 158 D N -0.152 120.364 120.400 0.194 0.000 2.182 158 D HA -0.164 4.480 4.640 0.006 0.000 0.201 158 D C 1.848 178.199 176.300 0.084 0.000 0.986 158 D CA 1.581 55.640 54.000 0.098 0.000 0.847 158 D CB -0.350 40.487 40.800 0.061 0.000 0.942 158 D HN 0.533 nan 8.370 nan 0.000 0.467 159 E N -0.201 120.049 120.200 0.084 0.000 2.152 159 E HA -0.079 4.275 4.350 0.006 0.000 0.192 159 E C 1.951 178.604 176.600 0.089 0.000 0.983 159 E CA 0.062 56.505 56.400 0.071 0.000 0.818 159 E CB -0.008 29.716 29.700 0.040 0.000 0.758 159 E HN 0.125 nan 8.360 nan 0.000 0.467 160 L N 1.159 122.445 121.223 0.106 0.000 2.141 160 L HA -0.093 4.251 4.340 0.006 0.000 0.209 160 L C 1.884 178.810 176.870 0.093 0.000 1.094 160 L CA 1.439 56.339 54.840 0.099 0.000 0.763 160 L CB -0.156 41.969 42.059 0.110 0.000 0.908 160 L HN 0.091 nan 8.230 nan 0.000 0.437 161 I N -0.483 120.139 120.570 0.087 0.000 2.252 161 I HA -0.259 3.915 4.170 0.006 0.000 0.245 161 I C 2.507 178.658 176.117 0.057 0.000 1.102 161 I CA 1.528 62.863 61.300 0.058 0.000 1.385 161 I CB -0.295 37.722 38.000 0.029 0.000 1.064 161 I HN 0.420 nan 8.210 nan 0.000 0.414 162 E N 1.274 121.515 120.200 0.069 0.000 2.051 162 E HA -0.244 4.109 4.350 0.006 0.000 0.192 162 E C 2.402 179.107 176.600 0.174 0.000 0.991 162 E CA 1.367 57.815 56.400 0.079 0.000 0.799 162 E CB -0.027 29.741 29.700 0.113 0.000 0.748 162 E HN 0.360 nan 8.360 nan 0.000 0.449 163 M N 0.244 119.963 119.600 0.199 0.000 2.159 163 M HA -0.132 4.351 4.480 0.006 0.000 0.263 163 M C 2.344 178.781 176.300 0.230 0.000 1.063 163 M CA 1.659 57.102 55.300 0.238 0.000 1.110 163 M CB -0.327 32.346 32.600 0.122 0.000 1.374 163 M HN 0.176 nan 8.290 nan 0.000 0.411 164 T N 0.232 114.882 114.554 0.159 0.000 2.746 164 T HA -0.105 4.248 4.350 0.006 0.000 0.267 164 T C 2.035 176.833 174.700 0.164 0.000 1.039 164 T CA 1.726 63.921 62.100 0.158 0.000 1.142 164 T CB -0.178 68.756 68.868 0.110 0.000 0.866 164 T HN 0.343 nan 8.240 nan 0.000 0.444 165 S N 0.263 116.031 115.700 0.113 0.000 2.359 165 S HA -0.102 4.371 4.470 0.006 0.000 0.224 165 S C 1.809 176.440 174.600 0.051 0.000 1.035 165 S CA 1.139 59.369 58.200 0.051 0.000 1.018 165 S CB -0.504 62.644 63.200 -0.086 0.000 0.876 165 S HN 0.490 nan 8.310 nan 0.000 0.448 166 Y N -0.061 120.307 120.300 0.113 0.000 2.165 166 Y HA -0.189 4.364 4.550 0.005 0.000 0.286 166 Y C 2.150 178.146 175.900 0.159 0.000 1.155 166 Y CA 1.182 59.343 58.100 0.101 0.000 1.164 166 Y CB -0.681 37.838 38.460 0.098 0.000 0.978 166 Y HN 0.409 nan 8.280 nan 0.000 0.513 167 W N 0.466 121.848 121.300 0.137 0.000 2.335 167 W HA -0.221 4.442 4.660 0.004 0.000 0.311 167 W C 2.362 178.926 176.519 0.075 0.000 1.213 167 W CA 2.381 59.764 57.345 0.062 0.000 1.274 167 W CB -1.016 28.426 29.460 -0.030 0.000 1.148 167 W HN 0.241 nan 8.180 nan 0.000 0.498 168 H N -0.911 118.216 119.070 0.095 0.000 2.353 168 H HA -0.150 4.409 4.556 0.005 0.000 0.300 168 H C 2.314 177.574 175.328 -0.113 0.000 1.090 168 H CA 1.963 57.931 56.048 -0.135 0.000 1.327 168 H CB -0.301 29.471 29.762 0.018 0.000 1.383 168 H HN 0.124 nan 8.280 nan 0.000 0.508 169 L N -0.118 121.152 121.223 0.078 0.000 2.095 169 L HA -0.088 4.255 4.340 0.006 0.000 0.204 169 L C 1.652 178.497 176.870 -0.041 0.000 1.080 169 L CA 0.922 55.767 54.840 0.010 0.000 0.759 169 L CB -0.002 42.052 42.059 -0.008 0.000 0.914 169 L HN 0.281 nan 8.230 nan 0.000 0.439 170 L N -1.411 119.779 121.223 -0.055 0.000 2.609 170 L HA 0.389 4.732 4.340 0.006 0.000 0.230 170 L C 0.999 177.808 176.870 -0.100 0.000 1.087 170 L CA 0.185 54.894 54.840 -0.218 0.000 0.874 170 L CB -0.195 41.526 42.059 -0.563 0.000 1.114 170 L HN 0.305 nan 8.230 nan 0.000 0.488 171 G N 1.499 110.294 108.800 -0.010 0.000 2.814 171 G HA2 -0.272 3.692 3.960 0.006 0.000 0.677 171 G HA3 -0.272 3.692 3.960 0.006 0.000 0.677 171 G C -0.418 174.676 174.900 0.324 0.000 1.429 171 G CA -0.493 44.636 45.100 0.050 0.000 0.868 171 G HN 0.262 nan 8.290 nan 0.000 0.553 172 E N -0.027 120.375 120.200 0.336 0.000 2.413 172 E HA 0.500 4.854 4.350 0.006 0.000 0.263 172 E C 1.010 177.740 176.600 0.218 0.000 1.015 172 E CA 1.310 57.896 56.400 0.311 0.000 0.916 172 E CB 0.342 30.187 29.700 0.242 0.000 0.947 172 E HN 2.127 nan 8.360 nan 0.000 0.440 173 G N 1.774 110.627 108.800 0.089 0.000 2.320 173 G HA2 0.051 4.015 3.960 0.006 0.000 0.274 173 G HA3 0.051 4.015 3.960 0.006 0.000 0.274 173 G C -0.964 173.744 174.900 -0.320 0.000 1.324 173 G CA -0.358 44.644 45.100 -0.163 0.000 0.957 173 G HN 0.716 nan 8.290 nan 0.000 0.481 174 T N -1.657 112.627 114.554 -0.450 0.000 2.792 174 T HA 0.806 5.160 4.350 0.006 0.000 0.280 174 T C -0.591 173.846 174.700 -0.440 0.000 0.990 174 T CA -0.674 61.243 62.100 -0.304 0.000 0.960 174 T CB 1.877 70.659 68.868 -0.143 0.000 0.939 174 T HN 0.743 nan 8.240 nan 0.000 0.439 175 H N 1.020 120.087 119.070 -0.004 0.000 2.864 175 H HA 0.584 5.144 4.556 0.005 0.000 0.354 175 H C -0.498 174.832 175.328 0.003 0.000 1.208 175 H CA -0.803 55.251 56.048 0.010 0.000 1.191 175 H CB 2.277 32.054 29.762 0.025 0.000 1.889 175 H HN 0.632 nan 8.280 nan 0.000 0.574 176 T N 1.966 116.614 114.554 0.156 0.000 2.809 176 T HA 0.355 4.709 4.350 0.006 0.000 0.296 176 T C -0.314 174.439 174.700 0.089 0.000 1.015 176 T CA -0.598 61.555 62.100 0.087 0.000 0.954 176 T CB 0.499 69.402 68.868 0.059 0.000 0.950 176 T HN 0.174 nan 8.240 nan 0.000 0.450 177 V N 4.423 124.383 119.914 0.077 0.000 2.378 177 V HA 0.379 4.502 4.120 0.006 0.000 0.288 177 V C 0.289 176.420 176.094 0.061 0.000 1.016 177 V CA -1.138 61.210 62.300 0.080 0.000 0.840 177 V CB 1.079 32.973 31.823 0.117 0.000 0.994 177 V HN 0.939 nan 8.190 nan 0.000 0.431 178 N N 4.014 122.746 118.700 0.052 0.000 2.716 178 N HA -0.219 4.525 4.740 0.006 0.000 0.250 178 N C 1.250 176.780 175.510 0.033 0.000 1.033 178 N CA 1.555 54.629 53.050 0.040 0.000 0.727 178 N CB -0.988 37.525 38.487 0.042 0.000 0.950 178 N HN 1.557 nan 8.380 nan 0.000 0.541 179 G N -1.719 107.100 108.800 0.031 0.000 2.162 179 G HA2 -0.370 3.594 3.960 0.006 0.000 0.260 179 G HA3 -0.370 3.594 3.960 0.006 0.000 0.260 179 G C 0.082 174.995 174.900 0.022 0.000 0.976 179 G CA 1.109 46.224 45.100 0.024 0.000 0.655 179 G HN 0.563 nan 8.290 nan 0.000 0.533 180 K N 0.248 120.663 120.400 0.026 0.000 2.267 180 K HA 0.633 4.957 4.320 0.006 0.000 0.246 180 K C -0.081 176.529 176.600 0.016 0.000 0.954 180 K CA -0.514 55.783 56.287 0.017 0.000 0.824 180 K CB 1.540 34.048 32.500 0.014 0.000 1.167 180 K HN 0.055 nan 8.250 nan 0.000 0.431 181 T N 1.262 115.817 114.554 0.003 0.000 2.817 181 T HA 0.330 4.683 4.350 0.006 0.000 0.293 181 T C -0.492 174.194 174.700 -0.022 0.000 0.964 181 T CA -0.605 61.494 62.100 -0.002 0.000 1.085 181 T CB 0.659 69.519 68.868 -0.013 0.000 0.921 181 T HN 0.132 nan 8.240 nan 0.000 0.502 182 V N 3.529 123.433 119.914 -0.017 0.000 2.588 182 V HA 0.447 4.570 4.120 0.006 0.000 0.304 182 V C 0.133 176.208 176.094 -0.033 0.000 1.042 182 V CA -0.851 61.398 62.300 -0.085 0.000 0.877 182 V CB 2.240 33.954 31.823 -0.183 0.000 0.996 182 V HN 0.974 nan 8.190 nan 0.000 0.425 183 T N 4.033 118.548 114.554 -0.064 0.000 2.795 183 T HA 0.591 4.945 4.350 0.006 0.000 0.282 183 T C -0.436 174.263 174.700 -0.001 0.000 0.980 183 T CA -0.402 61.679 62.100 -0.030 0.000 1.012 183 T CB 1.633 70.475 68.868 -0.044 0.000 0.936 183 T HN 0.343 nan 8.240 nan 0.000 0.457 184 V N 3.243 123.203 119.914 0.077 0.000 2.357 184 V HA 0.509 4.632 4.120 0.006 0.000 0.281 184 V C -0.074 176.077 176.094 0.095 0.000 1.015 184 V CA -0.645 61.733 62.300 0.130 0.000 0.827 184 V CB 1.399 33.402 31.823 0.301 0.000 1.018 184 V HN 0.937 nan 8.190 nan 0.000 0.432 185 S N 4.844 120.552 115.700 0.013 0.000 2.454 185 S HA 0.504 4.978 4.470 0.006 0.000 0.306 185 S C 0.800 175.327 174.600 -0.121 0.000 1.100 185 S CA -0.619 57.561 58.200 -0.032 0.000 1.087 185 S CB 1.605 64.771 63.200 -0.056 0.000 1.019 185 S HN 0.673 nan 8.310 nan 0.000 0.480 186 L N 4.292 125.423 121.223 -0.154 0.000 2.093 186 L HA 0.021 4.365 4.340 0.006 0.000 0.208 186 L C 2.674 179.295 176.870 -0.415 0.000 1.085 186 L CA 1.174 55.784 54.840 -0.384 0.000 0.755 186 L CB -0.290 41.608 42.059 -0.270 0.000 0.904 186 L HN 0.836 nan 8.230 nan 0.000 0.435 187 R N -0.182 120.170 120.500 -0.247 0.000 2.091 187 R HA -0.209 4.134 4.340 0.006 0.000 0.238 187 R C 2.181 178.359 176.300 -0.204 0.000 1.136 187 R CA 1.491 57.464 56.100 -0.212 0.000 0.959 187 R CB -0.031 30.192 30.300 -0.129 0.000 0.856 187 R HN 0.261 nan 8.270 nan 0.000 0.437 188 E N 0.418 120.517 120.200 -0.168 0.000 2.077 188 E HA -0.189 4.164 4.350 0.006 0.000 0.193 188 E C 1.884 178.396 176.600 -0.146 0.000 0.989 188 E CA 0.988 57.313 56.400 -0.125 0.000 0.800 188 E CB -0.276 29.370 29.700 -0.091 0.000 0.746 188 E HN 0.263 nan 8.360 nan 0.000 0.452 189 L N 1.572 122.650 121.223 -0.240 0.000 2.093 189 L HA -0.127 4.216 4.340 0.006 0.000 0.208 189 L C 1.893 178.613 176.870 -0.249 0.000 1.085 189 L CA 1.779 56.468 54.840 -0.251 0.000 0.755 189 L CB -0.249 41.535 42.059 -0.458 0.000 0.904 189 L HN -0.069 nan 8.230 nan 0.000 0.435 190 K N -0.472 119.657 120.400 -0.452 0.000 2.147 190 K HA -0.178 4.145 4.320 0.006 0.000 0.205 190 K C 2.126 178.685 176.600 -0.067 0.000 1.049 190 K CA 1.401 57.488 56.287 -0.333 0.000 0.936 190 K CB -0.144 32.103 32.500 -0.422 0.000 0.722 190 K HN 0.354 nan 8.250 nan 0.000 0.446 191 K N 0.794 121.148 120.400 -0.077 0.000 2.057 191 K HA -0.072 4.252 4.320 0.006 0.000 0.206 191 K C 2.022 178.663 176.600 0.068 0.000 1.050 191 K CA 0.918 57.212 56.287 0.010 0.000 0.935 191 K CB 0.130 32.624 32.500 -0.011 0.000 0.715 191 K HN -0.040 nan 8.250 nan 0.000 0.439 192 K N 1.056 121.474 120.400 0.031 0.000 2.057 192 K HA -0.152 4.172 4.320 0.006 0.000 0.207 192 K C 2.150 178.779 176.600 0.049 0.000 1.049 192 K CA 0.892 57.213 56.287 0.056 0.000 0.931 192 K CB -0.526 32.001 32.500 0.044 0.000 0.714 192 K HN 0.099 nan 8.250 nan 0.000 0.440 193 L N 0.286 121.540 121.223 0.051 0.000 2.017 193 L HA -0.206 4.137 4.340 0.006 0.000 0.208 193 L C 2.420 179.261 176.870 -0.049 0.000 1.073 193 L CA 1.617 56.452 54.840 -0.009 0.000 0.745 193 L CB -0.751 41.311 42.059 0.005 0.000 0.894 193 L HN 0.157 nan 8.230 nan 0.000 0.432 194 Y N -0.300 119.948 120.300 -0.087 0.000 2.151 194 Y HA -0.275 4.279 4.550 0.007 0.000 0.284 194 Y C 2.179 178.022 175.900 -0.094 0.000 1.166 194 Y CA 2.155 60.208 58.100 -0.077 0.000 1.163 194 Y CB -0.221 38.218 38.460 -0.035 0.000 0.974 194 Y HN 0.219 nan 8.280 nan 0.000 0.511 195 L N -1.577 119.614 121.223 -0.053 0.000 2.156 195 L HA -0.193 4.150 4.340 0.006 0.000 0.208 195 L C 2.792 179.408 176.870 -0.424 0.000 1.095 195 L CA 0.887 55.616 54.840 -0.185 0.000 0.770 195 L CB -0.736 41.335 42.059 0.019 0.000 0.914 195 L HN 0.414 nan 8.230 nan 0.000 0.439 196 C N 0.334 119.448 119.300 -0.311 0.000 2.413 196 C HA -0.182 4.282 4.460 0.006 0.000 0.277 196 C C 2.759 177.485 174.990 -0.441 0.000 1.228 196 C CA 0.778 59.544 59.018 -0.419 0.000 1.731 196 C CB -0.716 26.901 27.740 -0.206 0.000 2.042 196 C HN 0.405 nan 8.230 nan 0.000 0.468 197 L N 0.025 121.061 121.223 -0.311 0.000 1.989 197 L HA -0.197 4.147 4.340 0.006 0.000 0.211 197 L C 2.680 179.373 176.870 -0.294 0.000 1.071 197 L CA 2.150 56.855 54.840 -0.225 0.000 0.749 197 L CB -0.746 41.188 42.059 -0.209 0.000 0.890 197 L HN 0.381 nan 8.230 nan 0.000 0.431 198 M N -0.006 119.328 119.600 -0.443 0.000 2.108 198 M HA -0.194 4.290 4.480 0.006 0.000 0.261 198 M C 2.399 178.394 176.300 -0.507 0.000 1.066 198 M CA 2.018 57.053 55.300 -0.441 0.000 1.107 198 M CB -0.354 31.972 32.600 -0.457 0.000 1.356 198 M HN 0.123 nan 8.290 nan 0.000 0.406 199 S N -0.927 114.396 115.700 -0.628 0.000 2.399 199 S HA -0.095 4.379 4.470 0.006 0.000 0.231 199 S C 1.964 176.310 174.600 -0.424 0.000 1.022 199 S CA 1.382 59.176 58.200 -0.678 0.000 0.983 199 S CB -0.764 61.745 63.200 -1.152 0.000 0.803 199 S HN 0.405 nan 8.310 nan 0.000 0.480 200 V N 2.680 122.401 119.914 -0.322 0.000 2.453 200 V HA -0.141 3.983 4.120 0.006 0.000 0.247 200 V C 2.378 178.481 176.094 0.014 0.000 1.048 200 V CA 1.780 64.029 62.300 -0.086 0.000 1.049 200 V CB -0.977 30.904 31.823 0.097 0.000 0.672 200 V HN 0.472 nan 8.190 nan 0.000 0.457 201 N N 0.863 119.537 118.700 -0.044 0.000 2.104 201 N HA -0.182 4.561 4.740 0.006 0.000 0.190 201 N C 1.714 177.222 175.510 -0.002 0.000 1.024 201 N CA 1.796 54.851 53.050 0.009 0.000 0.853 201 N CB -0.296 38.186 38.487 -0.008 0.000 1.008 201 N HN 0.418 nan 8.380 nan 0.000 0.424 202 A N 0.402 123.126 122.820 -0.160 0.000 1.969 202 A HA -0.032 4.292 4.320 0.006 0.000 0.218 202 A C 2.266 179.831 177.584 -0.032 0.000 1.169 202 A CA 0.933 52.889 52.037 -0.136 0.000 0.635 202 A CB -0.765 17.949 19.000 -0.476 0.000 0.810 202 A HN 0.473 nan 8.150 nan 0.000 0.445 203 L N -0.712 120.487 121.223 -0.040 0.000 2.017 203 L HA -0.160 4.183 4.340 0.006 0.000 0.208 203 L C 2.428 179.356 176.870 0.095 0.000 1.073 203 L CA 1.782 56.635 54.840 0.021 0.000 0.745 203 L CB -0.299 41.773 42.059 0.022 0.000 0.894 203 L HN 0.338 nan 8.230 nan 0.000 0.432 204 E N 0.154 120.448 120.200 0.157 0.000 2.072 204 E HA -0.140 4.213 4.350 0.006 0.000 0.190 204 E C 2.067 178.821 176.600 0.257 0.000 0.982 204 E CA 1.299 57.847 56.400 0.248 0.000 0.803 204 E CB -0.164 29.715 29.700 0.298 0.000 0.755 204 E HN 0.641 nan 8.360 nan 0.000 0.453 205 A N -0.081 122.830 122.820 0.151 0.000 2.132 205 A HA 0.118 4.442 4.320 0.006 0.000 0.213 205 A C 1.962 179.531 177.584 -0.026 0.000 1.154 205 A CA 0.486 52.542 52.037 0.031 0.000 0.753 205 A CB 0.062 19.061 19.000 -0.003 0.000 0.826 205 A HN 0.123 nan 8.150 nan 0.000 0.469 206 I N -1.905 118.706 120.570 0.069 0.000 3.623 206 I HA 0.117 4.290 4.170 0.006 0.000 0.253 206 I C 0.841 177.004 176.117 0.077 0.000 1.144 206 I CA -0.401 60.931 61.300 0.053 0.000 1.461 206 I CB -0.138 37.904 38.000 0.070 0.000 1.575 206 I HN 0.067 nan 8.210 nan 0.000 0.445 210 V N 0.526 120.528 119.914 0.148 0.000 2.379 210 V HA -0.220 3.904 4.120 0.006 0.000 0.245 210 V C 2.289 178.443 176.094 0.100 0.000 1.044 210 V CA 2.433 64.880 62.300 0.245 0.000 1.036 210 V CB -0.616 31.312 31.823 0.175 0.000 0.664 210 V HN 0.539 nan 8.190 nan 0.000 0.453 211 S N 0.122 115.791 115.700 -0.052 0.000 2.383 211 S HA -0.174 4.300 4.470 0.006 0.000 0.227 211 S C 1.978 176.586 174.600 0.013 0.000 1.026 211 S CA 1.263 59.439 58.200 -0.040 0.000 0.981 211 S CB -0.603 62.548 63.200 -0.081 0.000 0.818 211 S HN 0.394 nan 8.310 nan 0.000 0.472 212 F N 2.882 122.734 119.950 -0.164 0.000 2.095 212 F HA 0.134 4.664 4.527 0.006 0.000 0.298 212 F C 3.022 178.632 175.800 -0.316 0.000 1.104 212 F CA -0.075 57.673 58.000 -0.420 0.000 1.232 212 F CB -1.663 37.179 39.000 -0.264 0.000 0.987 212 F HN 0.344 nan 8.300 nan 0.000 0.475 213 A N 0.005 122.921 122.820 0.159 0.000 1.869 213 A HA -0.274 4.050 4.320 0.006 0.000 0.218 213 A C 2.475 180.178 177.584 0.199 0.000 1.203 213 A CA 2.369 54.471 52.037 0.109 0.000 0.638 213 A CB -1.532 17.405 19.000 -0.105 0.000 0.831 213 A HN 0.487 nan 8.150 nan 0.000 0.450 214 C N -0.858 118.535 119.300 0.156 0.000 2.413 214 C HA -0.078 4.385 4.460 0.006 0.000 0.276 214 C C 3.212 178.350 174.990 0.245 0.000 1.236 214 C CA 1.142 60.282 59.018 0.204 0.000 1.735 214 C CB -1.561 26.295 27.740 0.192 0.000 2.031 214 C HN 0.622 nan 8.230 nan 0.000 0.474 215 S N 0.894 116.632 115.700 0.064 0.000 2.353 215 S HA -0.134 4.339 4.470 0.006 0.000 0.222 215 S C 1.411 176.039 174.600 0.047 0.000 1.035 215 S CA 1.646 59.819 58.200 -0.045 0.000 1.025 215 S CB -0.455 62.479 63.200 -0.443 0.000 0.902 215 S HN 0.533 nan 8.310 nan 0.000 0.440 216 F N 1.793 121.742 119.950 -0.003 0.000 2.451 216 F HA 0.132 4.663 4.527 0.005 0.000 0.299 216 F C 2.353 178.052 175.800 -0.168 0.000 1.101 216 F CA -0.216 57.611 58.000 -0.288 0.000 1.436 216 F CB -1.265 37.520 39.000 -0.359 0.000 1.074 216 F HN 0.165 nan 8.300 nan 0.000 0.553 217 A N -0.209 122.728 122.820 0.195 0.000 1.908 217 A HA -0.187 4.137 4.320 0.006 0.000 0.218 217 A C 2.069 179.508 177.584 -0.241 0.000 1.181 217 A CA 1.481 53.452 52.037 -0.111 0.000 0.627 217 A CB -1.243 17.710 19.000 -0.078 0.000 0.818 217 A HN 0.296 nan 8.150 nan 0.000 0.445 218 F N 0.027 119.964 119.950 -0.021 0.000 2.146 218 F HA -0.016 4.514 4.527 0.006 0.000 0.298 218 F C 2.777 178.541 175.800 -0.061 0.000 1.096 218 F CA 0.946 58.933 58.000 -0.021 0.000 1.275 218 F CB -0.453 38.583 39.000 0.058 0.000 1.008 218 F HN 0.246 nan 8.300 nan 0.000 0.480 219 A N -0.298 122.581 122.820 0.098 0.000 1.978 219 A HA -0.175 4.148 4.320 0.006 0.000 0.220 219 A C 2.130 179.763 177.584 0.082 0.000 1.170 219 A CA 1.563 53.589 52.037 -0.019 0.000 0.636 219 A CB -0.511 18.217 19.000 -0.454 0.000 0.810 219 A HN 0.268 nan 8.150 nan 0.000 0.448 220 E N -0.386 119.797 120.200 -0.029 0.000 2.274 220 E HA -0.076 4.278 4.350 0.006 0.000 0.194 220 E C 1.414 177.977 176.600 -0.061 0.000 0.996 220 E CA 0.656 57.043 56.400 -0.022 0.000 0.840 220 E CB -0.072 29.391 29.700 -0.395 0.000 0.772 220 E HN 0.566 nan 8.360 nan 0.000 0.491 221 R N 0.312 120.770 120.500 -0.069 0.000 2.426 221 R HA 0.084 4.427 4.340 0.006 0.000 0.263 221 R C -0.073 176.231 176.300 0.007 0.000 0.961 221 R CA 0.002 56.069 56.100 -0.055 0.000 1.086 221 R CB 0.282 30.531 30.300 -0.085 0.000 1.186 221 R HN -0.007 nan 8.270 nan 0.000 0.537 222 E N -0.032 120.199 120.200 0.051 0.000 2.791 222 E HA -0.202 4.151 4.350 0.006 0.000 0.271 222 E C -0.937 175.704 176.600 0.068 0.000 1.044 222 E CA 0.522 56.967 56.400 0.075 0.000 0.814 222 E CB -0.764 28.966 29.700 0.051 0.000 1.400 222 E HN 0.281 nan 8.360 nan 0.000 0.423 223 L N -0.138 121.136 121.223 0.086 0.000 2.334 223 L HA 0.456 4.799 4.340 0.006 0.000 0.270 223 L C 0.862 177.769 176.870 0.063 0.000 1.018 223 L CA -1.230 53.655 54.840 0.075 0.000 0.811 223 L CB 0.935 43.075 42.059 0.134 0.000 1.271 223 L HN 0.099 nan 8.230 nan 0.000 0.443 224 M N 0.852 120.436 119.600 -0.027 0.000 2.259 224 M HA -0.188 4.295 4.480 0.006 0.000 0.188 224 M C 0.659 176.970 176.300 0.019 0.000 0.665 224 M CA 0.667 55.920 55.300 -0.078 0.000 0.464 224 M CB -1.626 30.829 32.600 -0.242 0.000 1.063 224 M HN 0.691 nan 8.290 nan 0.000 0.912 225 E N -0.305 119.921 120.200 0.045 0.000 2.481 225 E HA 0.064 4.417 4.350 0.006 0.000 0.195 225 E C 1.899 178.545 176.600 0.076 0.000 1.047 225 E CA 0.923 57.380 56.400 0.093 0.000 0.867 225 E CB 0.255 30.023 29.700 0.113 0.000 0.858 225 E HN 0.827 nan 8.360 nan 0.000 0.513 226 G N 2.165 110.987 108.800 0.036 0.000 2.425 226 G HA2 -0.295 3.668 3.960 0.006 0.000 0.213 226 G HA3 -0.295 3.668 3.960 0.006 0.000 0.213 226 G C 1.454 176.378 174.900 0.041 0.000 1.201 226 G CA 0.742 45.859 45.100 0.028 0.000 0.799 226 G HN 0.254 nan 8.290 nan 0.000 0.534 227 N N 0.970 119.697 118.700 0.044 0.000 2.094 227 N HA -0.071 4.673 4.740 0.006 0.000 0.191 227 N C 2.289 177.843 175.510 0.072 0.000 1.023 227 N CA 1.812 54.913 53.050 0.085 0.000 0.857 227 N CB -0.278 38.319 38.487 0.183 0.000 1.013 227 N HN 0.245 nan 8.380 nan 0.000 0.426 228 A N 0.182 123.062 122.820 0.100 0.000 1.972 228 A HA -0.120 4.203 4.320 0.006 0.000 0.219 228 A C 2.086 179.785 177.584 0.192 0.000 1.169 228 A CA 1.276 53.417 52.037 0.174 0.000 0.635 228 A CB -0.400 18.700 19.000 0.166 0.000 0.810 228 A HN 0.369 nan 8.150 nan 0.000 0.446 229 K N -0.439 120.023 120.400 0.104 0.000 2.057 229 K HA -0.019 4.304 4.320 0.006 0.000 0.206 229 K C 1.771 178.304 176.600 -0.111 0.000 1.050 229 K CA 1.449 57.751 56.287 0.025 0.000 0.935 229 K CB -0.319 32.186 32.500 0.009 0.000 0.715 229 K HN 0.517 nan 8.250 nan 0.000 0.439 230 I N 1.165 121.671 120.570 -0.107 0.000 2.142 230 I HA -0.289 3.885 4.170 0.006 0.000 0.240 230 I C 2.060 178.008 176.117 -0.281 0.000 1.078 230 I CA 0.932 62.099 61.300 -0.223 0.000 1.343 230 I CB -0.267 37.710 38.000 -0.039 0.000 1.046 230 I HN 0.121 nan 8.210 nan 0.000 0.405 231 I N 0.701 121.173 120.570 -0.163 0.000 2.264 231 I HA -0.273 3.900 4.170 0.006 0.000 0.248 231 I C 2.593 178.547 176.117 -0.272 0.000 1.111 231 I CA 1.616 62.742 61.300 -0.290 0.000 1.382 231 I CB -1.357 36.348 38.000 -0.492 0.000 1.060 231 I HN 0.285 nan 8.210 nan 0.000 0.418 232 R N 0.299 120.788 120.500 -0.019 0.000 2.096 232 R HA -0.099 4.244 4.340 0.006 0.000 0.235 232 R C 2.399 178.512 176.300 -0.312 0.000 1.127 232 R CA 1.003 57.079 56.100 -0.041 0.000 0.968 232 R CB -0.266 30.037 30.300 0.007 0.000 0.861 232 R HN 0.320 nan 8.270 nan 0.000 0.440 233 L N 0.369 121.280 121.223 -0.520 0.000 2.056 233 L HA -0.168 4.175 4.340 0.006 0.000 0.207 233 L C 2.370 178.897 176.870 -0.571 0.000 1.078 233 L CA 1.163 55.502 54.840 -0.835 0.000 0.749 233 L CB -0.329 40.663 42.059 -1.778 0.000 0.901 233 L HN 0.181 nan 8.230 nan 0.000 0.433 234 I N -0.097 120.170 120.570 -0.506 0.000 2.163 234 I HA -0.324 3.849 4.170 0.006 0.000 0.243 234 I C 2.831 178.763 176.117 -0.308 0.000 1.085 234 I CA 1.314 62.361 61.300 -0.423 0.000 1.347 234 I CB -0.612 37.103 38.000 -0.474 0.000 1.044 234 I HN 0.241 nan 8.210 nan 0.000 0.408 235 A N 0.806 123.313 122.820 -0.522 0.000 1.917 235 A HA -0.287 4.037 4.320 0.006 0.000 0.219 235 A C 2.438 179.961 177.584 -0.102 0.000 1.182 235 A CA 2.044 53.784 52.037 -0.495 0.000 0.633 235 A CB -0.774 17.852 19.000 -0.622 0.000 0.819 235 A HN 0.375 nan 8.150 nan 0.000 0.448 236 R N -0.566 119.850 120.500 -0.140 0.000 2.105 236 R HA -0.173 4.170 4.340 0.006 0.000 0.239 236 R C 1.304 177.663 176.300 0.100 0.000 1.135 236 R CA 1.905 57.957 56.100 -0.080 0.000 0.967 236 R CB -0.258 29.856 30.300 -0.311 0.000 0.861 236 R HN 0.520 nan 8.270 nan 0.000 0.442 237 D N -0.022 120.460 120.400 0.137 0.000 2.137 237 D HA -0.049 4.594 4.640 0.006 0.000 0.202 237 D C 1.767 177.950 176.300 -0.194 0.000 0.970 237 D CA 1.307 55.422 54.000 0.192 0.000 0.837 237 D CB -0.326 40.739 40.800 0.442 0.000 0.981 237 D HN 0.330 nan 8.370 nan 0.000 0.475 238 A N 1.405 124.186 122.820 -0.065 0.000 1.948 238 A HA -0.143 4.181 4.320 0.006 0.000 0.220 238 A C 2.317 180.017 177.584 0.192 0.000 1.177 238 A CA 2.287 54.352 52.037 0.046 0.000 0.636 238 A CB -0.700 18.520 19.000 0.366 0.000 0.815 238 A HN 0.239 nan 8.150 nan 0.000 0.449 239 A N -0.378 122.595 122.820 0.255 0.000 1.940 239 A HA -0.063 4.260 4.320 0.006 0.000 0.219 239 A C 2.165 179.863 177.584 0.191 0.000 1.176 239 A CA 1.529 53.730 52.037 0.273 0.000 0.631 239 A CB -0.515 18.645 19.000 0.267 0.000 0.814 239 A HN 0.497 nan 8.150 nan 0.000 0.446 240 L N -1.616 119.717 121.223 0.184 0.000 2.072 240 L HA -0.173 4.170 4.340 0.006 0.000 0.205 240 L C 2.548 179.582 176.870 0.274 0.000 1.079 240 L CA 1.582 56.540 54.840 0.198 0.000 0.752 240 L CB -0.865 41.389 42.059 0.325 0.000 0.906 240 L HN 0.578 nan 8.230 nan 0.000 0.436 241 H N 0.038 119.227 119.070 0.198 0.000 2.321 241 H HA -0.198 4.361 4.556 0.006 0.000 0.300 241 H C 2.247 177.526 175.328 -0.081 0.000 1.087 241 H CA 1.428 57.423 56.048 -0.088 0.000 1.319 241 H CB -0.107 29.564 29.762 -0.151 0.000 1.379 241 H HN 0.284 nan 8.280 nan 0.000 0.501 242 L N -0.310 121.024 121.223 0.186 0.000 2.141 242 L HA -0.035 4.309 4.340 0.006 0.000 0.209 242 L C 2.042 178.968 176.870 0.094 0.000 1.094 242 L CA 1.672 56.588 54.840 0.127 0.000 0.763 242 L CB -0.891 41.245 42.059 0.129 0.000 0.908 242 L HN -0.019 nan 8.230 nan 0.000 0.437 243 T N 0.331 114.945 114.554 0.100 0.000 2.867 243 T HA -0.009 4.344 4.350 0.006 0.000 0.268 243 T C 1.817 176.592 174.700 0.125 0.000 1.057 243 T CA 1.278 63.441 62.100 0.105 0.000 1.136 243 T CB -0.760 68.140 68.868 0.054 0.000 0.874 243 T HN 0.646 nan 8.240 nan 0.000 0.466 244 G N 1.790 110.631 108.800 0.068 0.000 2.402 244 G HA2 -0.208 3.755 3.960 0.006 0.000 0.216 244 G HA3 -0.208 3.755 3.960 0.006 0.000 0.216 244 G C 1.866 176.912 174.900 0.243 0.000 1.162 244 G CA 1.533 46.717 45.100 0.140 0.000 0.777 244 G HN 0.592 nan 8.290 nan 0.000 0.539 245 T N -0.736 113.892 114.554 0.124 0.000 2.746 245 T HA -0.140 4.214 4.350 0.006 0.000 0.267 245 T C 2.239 177.015 174.700 0.127 0.000 1.039 245 T CA 1.602 63.789 62.100 0.144 0.000 1.142 245 T CB -0.409 68.519 68.868 0.099 0.000 0.866 245 T HN 0.381 nan 8.240 nan 0.000 0.444 246 Q N 0.002 119.852 119.800 0.083 0.000 2.096 246 Q HA -0.157 4.186 4.340 0.006 0.000 0.204 246 Q C 2.507 178.480 176.000 -0.045 0.000 0.982 246 Q CA 1.602 57.407 55.803 0.004 0.000 0.850 246 Q CB -0.278 28.431 28.738 -0.047 0.000 0.901 246 Q HN 0.703 nan 8.270 nan 0.000 0.422 247 H N -0.246 118.830 119.070 0.009 0.000 2.357 247 H HA -0.039 4.520 4.556 0.005 0.000 0.301 247 H C 2.107 177.468 175.328 0.055 0.000 1.082 247 H CA 1.236 57.261 56.048 -0.038 0.000 1.342 247 H CB 0.018 29.663 29.762 -0.195 0.000 1.389 247 H HN 0.285 nan 8.280 nan 0.000 0.511 248 M N 0.167 119.965 119.600 0.329 0.000 2.086 248 M HA -0.175 4.308 4.480 0.006 0.000 0.261 248 M C 2.487 178.927 176.300 0.233 0.000 1.067 248 M CA 1.389 56.910 55.300 0.368 0.000 1.116 248 M CB -0.203 32.642 32.600 0.409 0.000 1.348 248 M HN 0.136 nan 8.290 nan 0.000 0.407 249 L N -0.095 121.221 121.223 0.155 0.000 2.017 249 L HA -0.253 4.090 4.340 0.006 0.000 0.208 249 L C 2.141 179.094 176.870 0.139 0.000 1.073 249 L CA 1.037 55.953 54.840 0.127 0.000 0.745 249 L CB -0.881 41.195 42.059 0.029 0.000 0.894 249 L HN 0.351 nan 8.230 nan 0.000 0.432 250 N N 0.010 118.739 118.700 0.050 0.000 2.244 250 N HA -0.116 4.627 4.740 0.006 0.000 0.183 250 N C 1.936 177.461 175.510 0.025 0.000 1.016 250 N CA 1.092 54.149 53.050 0.010 0.000 0.866 250 N CB -0.246 38.187 38.487 -0.090 0.000 0.980 250 N HN 0.298 nan 8.380 nan 0.000 0.430 251 L N 0.476 121.712 121.223 0.023 0.000 2.056 251 L HA -0.054 4.290 4.340 0.006 0.000 0.207 251 L C 2.191 179.106 176.870 0.074 0.000 1.078 251 L CA 0.677 55.511 54.840 -0.010 0.000 0.749 251 L CB -0.336 41.623 42.059 -0.167 0.000 0.901 251 L HN 0.108 nan 8.230 nan 0.000 0.433 252 L N -0.374 120.938 121.223 0.148 0.000 2.046 252 L HA -0.228 4.115 4.340 0.006 0.000 0.208 252 L C 2.775 179.722 176.870 0.128 0.000 1.077 252 L CA 1.396 56.350 54.840 0.190 0.000 0.747 252 L CB -0.463 41.777 42.059 0.301 0.000 0.896 252 L HN 0.284 nan 8.230 nan 0.000 0.432 253 R N 0.480 121.059 120.500 0.131 0.000 2.148 253 R HA -0.120 4.223 4.340 0.006 0.000 0.223 253 R C 2.340 178.670 176.300 0.050 0.000 1.088 253 R CA 1.322 57.466 56.100 0.074 0.000 0.985 253 R CB -0.265 30.093 30.300 0.098 0.000 0.880 253 R HN 0.371 nan 8.270 nan 0.000 0.451 254 S N -0.721 115.012 115.700 0.055 0.000 2.537 254 S HA 0.031 4.504 4.470 0.006 0.000 0.240 254 S C 1.578 176.208 174.600 0.051 0.000 0.981 254 S CA 0.679 58.906 58.200 0.045 0.000 0.948 254 S CB -0.375 62.852 63.200 0.046 0.000 0.759 254 S HN 0.689 nan 8.310 nan 0.000 0.531 255 G N 0.601 109.437 108.800 0.059 0.000 2.189 255 G HA2 -0.285 3.678 3.960 0.006 0.000 0.267 255 G HA3 -0.285 3.678 3.960 0.006 0.000 0.267 255 G C 0.916 175.865 174.900 0.082 0.000 0.975 255 G CA 0.243 45.379 45.100 0.059 0.000 0.644 255 G HN 1.373 nan 8.290 nan 0.000 0.537 256 A N -0.760 122.122 122.820 0.103 0.000 2.167 256 A HA 0.416 4.740 4.320 0.006 0.000 0.214 256 A C 1.396 179.094 177.584 0.189 0.000 1.151 256 A CA 2.024 54.143 52.037 0.136 0.000 0.735 256 A CB -0.092 19.000 19.000 0.153 0.000 0.802 256 A HN 0.572 nan 8.150 nan 0.000 0.467 257 D N -0.678 119.840 120.400 0.197 0.000 2.463 257 D HA 0.180 4.824 4.640 0.006 0.000 0.247 257 D C -0.242 176.160 176.300 0.171 0.000 1.240 257 D CA -0.357 53.785 54.000 0.236 0.000 1.151 257 D CB 0.221 41.184 40.800 0.271 0.000 1.180 257 D HN 0.018 nan 8.370 nan 0.000 0.532 258 D N -0.591 119.918 120.400 0.181 0.000 2.382 258 D HA 0.080 4.724 4.640 0.006 0.000 0.259 258 D C -1.845 174.514 176.300 0.097 0.000 1.224 258 D CA -1.344 52.742 54.000 0.144 0.000 0.894 258 D CB 1.407 42.316 40.800 0.181 0.000 1.127 258 D HN -0.036 nan 8.370 nan 0.000 0.487 259 P HA -0.138 nan 4.420 nan 0.000 0.216 259 P C 1.019 178.328 177.300 0.015 0.000 1.150 259 P CA 0.988 64.113 63.100 0.041 0.000 0.837 259 P CB 0.188 31.909 31.700 0.035 0.000 0.786 260 E N -1.032 119.174 120.200 0.011 0.000 2.204 260 E HA -0.168 4.186 4.350 0.006 0.000 0.195 260 E C 1.807 178.380 176.600 -0.045 0.000 0.990 260 E CA 1.005 57.391 56.400 -0.024 0.000 0.821 260 E CB -0.387 29.293 29.700 -0.034 0.000 0.750 260 E HN 0.011 nan 8.360 nan 0.000 0.477 261 M N 0.269 119.863 119.600 -0.011 0.000 2.175 261 M HA -0.028 4.456 4.480 0.006 0.000 0.264 261 M C 2.329 178.571 176.300 -0.097 0.000 1.063 261 M CA 1.334 56.614 55.300 -0.034 0.000 1.119 261 M CB -0.719 31.930 32.600 0.080 0.000 1.377 261 M HN 0.301 nan 8.290 nan 0.000 0.415 262 A N 0.505 123.301 122.820 -0.040 0.000 1.969 262 A HA -0.161 4.162 4.320 0.006 0.000 0.218 262 A C 1.869 179.401 177.584 -0.086 0.000 1.169 262 A CA 1.504 53.511 52.037 -0.050 0.000 0.635 262 A CB -0.584 18.416 19.000 -0.001 0.000 0.810 262 A HN 0.659 nan 8.150 nan 0.000 0.445 263 E N -0.431 119.721 120.200 -0.080 0.000 2.285 263 E HA 0.032 4.386 4.350 0.006 0.000 0.194 263 E C 1.590 178.115 176.600 -0.124 0.000 0.997 263 E CA 0.613 56.964 56.400 -0.082 0.000 0.845 263 E CB -0.182 29.482 29.700 -0.060 0.000 0.782 263 E HN 0.666 nan 8.360 nan 0.000 0.491 264 I N 1.463 121.925 120.570 -0.181 0.000 2.406 264 I HA -0.143 4.030 4.170 0.006 0.000 0.249 264 I C 2.510 178.403 176.117 -0.373 0.000 1.122 264 I CA 0.605 61.763 61.300 -0.237 0.000 1.431 264 I CB -0.095 37.751 38.000 -0.256 0.000 1.087 264 I HN 0.097 nan 8.210 nan 0.000 0.424 265 A N 0.415 122.923 122.820 -0.520 0.000 1.902 265 A HA -0.261 4.062 4.320 0.006 0.000 0.217 265 A C 2.175 179.640 177.584 -0.198 0.000 1.181 265 A CA 2.015 53.668 52.037 -0.641 0.000 0.623 265 A CB -0.479 18.244 19.000 -0.461 0.000 0.818 265 A HN 0.386 nan 8.150 nan 0.000 0.443 266 E N 0.316 120.438 120.200 -0.131 0.000 2.047 266 E HA -0.162 4.192 4.350 0.006 0.000 0.191 266 E C 1.834 178.405 176.600 -0.048 0.000 0.987 266 E CA 1.727 58.092 56.400 -0.059 0.000 0.799 266 E CB -0.280 29.391 29.700 -0.048 0.000 0.752 266 E HN 0.704 nan 8.360 nan 0.000 0.449 267 E N -1.134 119.025 120.200 -0.068 0.000 2.268 267 E HA -0.103 4.250 4.350 0.006 0.000 0.195 267 E C 1.501 178.087 176.600 -0.025 0.000 0.995 267 E CA 0.748 57.120 56.400 -0.046 0.000 0.836 267 E CB -0.010 29.657 29.700 -0.055 0.000 0.763 267 E HN 0.285 nan 8.360 nan 0.000 0.491 268 C N 0.583 119.869 119.300 -0.024 0.000 2.799 268 C HA 0.106 4.570 4.460 0.006 0.000 0.267 268 C C 2.228 177.278 174.990 0.099 0.000 1.257 268 C CA -0.595 58.448 59.018 0.043 0.000 1.702 268 C CB -0.531 27.252 27.740 0.072 0.000 1.934 268 C HN 0.402 nan 8.230 nan 0.000 0.594 269 K N 1.263 121.713 120.400 0.083 0.000 2.144 269 K HA -0.320 4.003 4.320 0.006 0.000 0.209 269 K C 1.976 178.659 176.600 0.139 0.000 1.047 269 K CA 2.108 58.467 56.287 0.121 0.000 0.927 269 K CB -0.135 32.410 32.500 0.076 0.000 0.716 269 K HN 0.441 nan 8.250 nan 0.000 0.454 270 Q N 0.753 120.606 119.800 0.088 0.000 2.167 270 Q HA -0.150 4.194 4.340 0.006 0.000 0.202 270 Q C 1.491 177.593 176.000 0.170 0.000 0.970 270 Q CA 1.752 57.611 55.803 0.093 0.000 0.855 270 Q CB 0.062 28.817 28.738 0.027 0.000 0.911 270 Q HN 0.313 nan 8.270 nan 0.000 0.438 271 E N -0.683 119.602 120.200 0.141 0.000 2.047 271 E HA -0.101 4.252 4.350 0.006 0.000 0.191 271 E C 2.109 178.808 176.600 0.165 0.000 0.987 271 E CA 1.259 57.743 56.400 0.141 0.000 0.799 271 E CB -0.810 28.963 29.700 0.121 0.000 0.752 271 E HN 0.417 nan 8.360 nan 0.000 0.449 272 C N 0.255 119.671 119.300 0.194 0.000 2.413 272 C HA -0.175 4.288 4.460 0.006 0.000 0.278 272 C C 2.436 177.610 174.990 0.307 0.000 1.224 272 C CA 0.846 59.987 59.018 0.206 0.000 1.732 272 C CB -1.193 26.707 27.740 0.267 0.000 2.050 272 C HN 0.463 nan 8.230 nan 0.000 0.463 273 Y N 2.441 122.855 120.300 0.190 0.000 2.069 273 Y HA -0.282 4.271 4.550 0.005 0.000 0.278 273 Y C 2.219 178.216 175.900 0.161 0.000 1.175 273 Y CA 2.365 60.565 58.100 0.165 0.000 1.134 273 Y CB -0.490 38.007 38.460 0.061 0.000 0.965 273 Y HN 0.379 nan 8.280 nan 0.000 0.498 274 D N 0.057 120.625 120.400 0.280 0.000 2.178 274 D HA -0.154 4.490 4.640 0.006 0.000 0.201 274 D C 2.112 178.467 176.300 0.091 0.000 0.980 274 D CA 1.628 55.728 54.000 0.167 0.000 0.842 274 D CB -0.596 40.298 40.800 0.158 0.000 0.948 274 D HN 0.554 nan 8.370 nan 0.000 0.472 275 L N -2.042 119.227 121.223 0.077 0.000 2.156 275 L HA 0.032 4.375 4.340 0.006 0.000 0.208 275 L C 2.082 178.909 176.870 -0.072 0.000 1.095 275 L CA 1.333 56.171 54.840 -0.003 0.000 0.770 275 L CB -1.053 40.981 42.059 -0.041 0.000 0.914 275 L HN -0.227 nan 8.230 nan 0.000 0.439 276 F N 0.235 120.142 119.950 -0.071 0.000 2.146 276 F HA -0.092 4.438 4.527 0.005 0.000 0.298 276 F C 2.441 178.193 175.800 -0.079 0.000 1.096 276 F CA 1.602 59.546 58.000 -0.093 0.000 1.275 276 F CB -0.641 38.259 39.000 -0.166 0.000 1.008 276 F HN -0.107 nan 8.300 nan 0.000 0.480 277 V N -0.225 119.720 119.914 0.053 0.000 2.343 277 V HA -0.301 3.822 4.120 0.006 0.000 0.247 277 V C 2.195 178.335 176.094 0.076 0.000 1.051 277 V CA 1.889 64.192 62.300 0.006 0.000 1.036 277 V CB -0.687 31.082 31.823 -0.089 0.000 0.654 277 V HN 0.381 nan 8.190 nan 0.000 0.451 278 Q N -0.234 119.604 119.800 0.063 0.000 2.079 278 Q HA -0.138 4.205 4.340 0.006 0.000 0.200 278 Q C 2.463 178.508 176.000 0.074 0.000 0.974 278 Q CA 1.646 57.490 55.803 0.068 0.000 0.840 278 Q CB -0.405 28.369 28.738 0.059 0.000 0.898 278 Q HN 0.661 nan 8.270 nan 0.000 0.430 279 A N 1.537 124.394 122.820 0.062 0.000 1.877 279 A HA -0.159 4.165 4.320 0.006 0.000 0.216 279 A C 2.379 180.016 177.584 0.090 0.000 1.186 279 A CA 1.716 53.787 52.037 0.057 0.000 0.620 279 A CB -0.886 18.122 19.000 0.013 0.000 0.822 279 A HN 0.398 nan 8.150 nan 0.000 0.443 280 A N -0.901 121.999 122.820 0.133 0.000 1.908 280 A HA -0.252 4.071 4.320 0.006 0.000 0.218 280 A C 2.162 179.829 177.584 0.139 0.000 1.181 280 A CA 2.302 54.432 52.037 0.155 0.000 0.627 280 A CB -0.541 18.631 19.000 0.285 0.000 0.818 280 A HN 0.569 nan 8.150 nan 0.000 0.445 281 Q N -0.361 119.525 119.800 0.143 0.000 2.167 281 Q HA -0.135 4.208 4.340 0.006 0.000 0.202 281 Q C 2.049 178.111 176.000 0.104 0.000 0.970 281 Q CA 2.000 57.879 55.803 0.126 0.000 0.855 281 Q CB -0.396 28.409 28.738 0.112 0.000 0.911 281 Q HN 0.756 nan 8.270 nan 0.000 0.438 282 Q N -0.529 119.324 119.800 0.089 0.000 2.079 282 Q HA -0.146 4.197 4.340 0.006 0.000 0.200 282 Q C 1.807 177.856 176.000 0.081 0.000 0.974 282 Q CA 1.316 57.164 55.803 0.075 0.000 0.840 282 Q CB 0.088 28.859 28.738 0.055 0.000 0.898 282 Q HN 0.392 nan 8.270 nan 0.000 0.430 283 E N 0.753 120.997 120.200 0.073 0.000 2.110 283 E HA -0.152 4.201 4.350 0.006 0.000 0.193 283 E C 1.807 178.504 176.600 0.161 0.000 0.988 283 E CA 0.968 57.413 56.400 0.076 0.000 0.804 283 E CB -0.004 29.734 29.700 0.063 0.000 0.745 283 E HN 0.326 nan 8.360 nan 0.000 0.458 284 K N 0.817 121.298 120.400 0.136 0.000 2.002 284 K HA -0.134 4.189 4.320 0.006 0.000 0.209 284 K C 1.731 178.429 176.600 0.162 0.000 1.048 284 K CA 1.267 57.639 56.287 0.143 0.000 0.930 284 K CB -0.229 32.337 32.500 0.109 0.000 0.714 284 K HN 0.039 nan 8.250 nan 0.000 0.438 285 D N 0.577 121.065 120.400 0.146 0.000 2.158 285 D HA -0.225 4.418 4.640 0.006 0.000 0.197 285 D C 1.424 177.828 176.300 0.174 0.000 0.995 285 D CA 0.676 54.759 54.000 0.138 0.000 0.846 285 D CB -0.471 40.396 40.800 0.112 0.000 0.941 285 D HN 0.404 nan 8.370 nan 0.000 0.456 286 W N 2.007 123.307 121.300 -0.000 0.000 2.321 286 W HA -0.306 4.358 4.660 0.006 0.000 0.306 286 W C 2.069 178.619 176.519 0.051 0.000 1.217 286 W CA 1.818 59.151 57.345 -0.020 0.000 1.257 286 W CB -0.184 29.198 29.460 -0.131 0.000 1.145 286 W HN 0.019 nan 8.180 nan 0.000 0.509 287 A N 1.269 124.129 122.820 0.068 0.000 1.927 287 A HA -0.310 4.014 4.320 0.006 0.000 0.220 287 A C 1.624 179.227 177.584 0.032 0.000 1.185 287 A CA 2.306 54.376 52.037 0.055 0.000 0.639 287 A CB -1.249 17.923 19.000 0.286 0.000 0.820 287 A HN 0.409 nan 8.150 nan 0.000 0.451 288 D N -2.222 118.206 120.400 0.046 0.000 2.265 288 D HA -0.164 4.480 4.640 0.006 0.000 0.208 288 D C 1.512 177.804 176.300 -0.013 0.000 0.977 288 D CA 1.679 55.708 54.000 0.048 0.000 0.871 288 D CB -0.190 40.647 40.800 0.061 0.000 0.925 288 D HN 0.759 nan 8.370 nan 0.000 0.485 289 Y N 0.652 120.764 120.300 -0.313 0.000 2.441 289 Y HA 0.037 4.591 4.550 0.006 0.000 0.288 289 Y C 1.971 177.580 175.900 -0.486 0.000 1.118 289 Y CA 0.100 57.966 58.100 -0.391 0.000 1.215 289 Y CB -0.162 38.000 38.460 -0.496 0.000 1.118 289 Y HN -0.201 nan 8.280 nan 0.000 0.547 290 L N -0.099 120.545 121.223 -0.965 0.000 2.046 290 L HA -0.126 4.217 4.340 0.006 0.000 0.208 290 L C 0.902 177.340 176.870 -0.720 0.000 1.077 290 L CA 1.887 56.083 54.840 -1.073 0.000 0.747 290 L CB -1.055 40.191 42.059 -1.354 0.000 0.896 290 L HN 0.221 nan 8.230 nan 0.000 0.432 291 F N -0.755 119.080 119.950 -0.191 0.000 2.713 291 F HA 0.247 4.777 4.527 0.006 0.000 0.294 291 F C 2.007 177.734 175.800 -0.122 0.000 1.152 291 F CA -0.182 57.764 58.000 -0.090 0.000 1.385 291 F CB -0.815 38.151 39.000 -0.058 0.000 0.981 291 F HN 0.032 nan 8.300 nan 0.000 0.514 292 R N 1.115 121.547 120.500 -0.113 0.000 2.097 292 R HA -0.177 4.166 4.340 0.006 0.000 0.236 292 R C 0.570 176.777 176.300 -0.155 0.000 1.135 292 R CA 2.282 58.270 56.100 -0.186 0.000 0.934 292 R CB -0.299 29.767 30.300 -0.390 0.000 0.846 292 R HN 0.185 nan 8.270 nan 0.000 0.431 293 D N -0.242 120.040 120.400 -0.196 0.000 2.336 293 D HA 0.218 4.861 4.640 0.006 0.000 0.228 293 D C 0.404 176.639 176.300 -0.108 0.000 1.120 293 D CA 0.887 54.801 54.000 -0.144 0.000 0.839 293 D CB 0.568 41.277 40.800 -0.152 0.000 0.932 293 D HN 0.547 nan 8.370 nan 0.000 0.509 294 G N 0.346 109.139 108.800 -0.013 0.000 2.459 294 G HA2 0.016 3.979 3.960 0.006 0.000 0.685 294 G HA3 0.016 3.979 3.960 0.006 0.000 0.685 294 G C -0.199 174.877 174.900 0.293 0.000 1.303 294 G CA -0.290 44.808 45.100 -0.003 0.000 0.907 294 G HN 0.186 nan 8.290 nan 0.000 0.632 295 S N -0.416 115.385 115.700 0.168 0.000 2.623 295 S HA 0.906 5.379 4.470 0.006 0.000 0.278 295 S C 0.479 175.206 174.600 0.211 0.000 1.148 295 S CA -0.002 58.281 58.200 0.138 0.000 1.028 295 S CB 1.215 64.222 63.200 -0.322 0.000 1.145 295 S HN 0.943 nan 8.310 nan 0.000 0.523 296 M N 0.650 120.298 119.600 0.079 0.000 2.550 296 M HA 0.468 4.951 4.480 0.006 0.000 0.292 296 M C -1.007 175.271 176.300 -0.036 0.000 1.221 296 M CA -0.571 54.752 55.300 0.038 0.000 0.873 296 M CB 2.044 34.615 32.600 -0.048 0.000 1.727 296 M HN 0.552 nan 8.290 nan 0.000 0.459 297 I N 2.068 122.610 120.570 -0.046 0.000 2.662 297 I HA 0.089 4.262 4.170 0.006 0.000 0.285 297 I C 1.117 177.185 176.117 -0.082 0.000 1.161 297 I CA 1.141 62.405 61.300 -0.060 0.000 1.415 297 I CB 0.090 38.056 38.000 -0.057 0.000 1.385 297 I HN 1.108 nan 8.210 nan 0.000 0.552 298 G N 5.333 114.097 108.800 -0.059 0.000 2.176 298 G HA2 -0.239 3.724 3.960 0.006 0.000 0.232 298 G HA3 -0.239 3.724 3.960 0.006 0.000 0.232 298 G C -0.443 174.473 174.900 0.026 0.000 0.986 298 G CA -0.164 44.921 45.100 -0.026 0.000 0.643 298 G HN 0.540 nan 8.290 nan 0.000 0.522 299 L N 1.018 122.230 121.223 -0.018 0.000 2.562 299 L HA 0.678 5.021 4.340 0.006 0.000 0.266 299 L C -1.013 175.746 176.870 -0.186 0.000 0.949 299 L CA -0.204 54.664 54.840 0.046 0.000 0.879 299 L CB 1.597 43.743 42.059 0.146 0.000 1.278 299 L HN 0.538 nan 8.230 nan 0.000 0.404 300 N N 1.970 120.461 118.700 -0.349 0.000 2.934 300 N HA 0.337 5.080 4.740 0.006 0.000 0.253 300 N C 0.040 175.191 175.510 -0.598 0.000 1.466 300 N CA -0.670 51.807 53.050 -0.955 0.000 0.858 300 N CB 0.866 39.048 38.487 -0.509 0.000 1.459 300 N HN 0.314 nan 8.380 nan 0.000 0.532 301 K N 0.021 120.090 120.400 -0.552 0.000 2.113 301 K HA -0.138 4.186 4.320 0.006 0.000 0.208 301 K C 0.675 177.282 176.600 0.010 0.000 1.047 301 K CA 1.962 58.243 56.287 -0.010 0.000 0.928 301 K CB -0.629 31.894 32.500 0.038 0.000 0.716 301 K HN 0.594 nan 8.250 nan 0.000 0.446 302 D N -0.289 120.071 120.400 -0.066 0.000 2.092 302 D HA -0.112 4.532 4.640 0.006 0.000 0.193 302 D C 1.729 178.039 176.300 0.016 0.000 0.994 302 D CA 1.891 55.879 54.000 -0.020 0.000 0.828 302 D CB -0.029 40.746 40.800 -0.042 0.000 0.963 302 D HN 0.262 nan 8.370 nan 0.000 0.450 303 I N 0.583 121.160 120.570 0.011 0.000 2.286 303 I HA -0.180 3.994 4.170 0.006 0.000 0.248 303 I C 2.260 178.449 176.117 0.120 0.000 1.115 303 I CA 0.431 61.764 61.300 0.056 0.000 1.392 303 I CB -0.193 37.840 38.000 0.056 0.000 1.065 303 I HN 0.180 nan 8.210 nan 0.000 0.418 304 L N 0.632 121.947 121.223 0.155 0.000 1.976 304 L HA -0.263 4.080 4.340 0.006 0.000 0.209 304 L C 2.576 179.561 176.870 0.192 0.000 1.071 304 L CA 2.251 57.233 54.840 0.235 0.000 0.746 304 L CB -0.932 41.325 42.059 0.330 0.000 0.890 304 L HN 0.363 nan 8.230 nan 0.000 0.432 305 C N 0.386 119.762 119.300 0.127 0.000 2.398 305 C HA -0.224 4.239 4.460 0.006 0.000 0.276 305 C C 2.757 177.747 174.990 0.000 0.000 1.222 305 C CA 1.136 60.189 59.018 0.058 0.000 1.746 305 C CB -1.206 26.560 27.740 0.045 0.000 2.039 305 C HN 0.614 nan 8.230 nan 0.000 0.470 306 Q N -1.071 118.750 119.800 0.036 0.000 2.119 306 Q HA -0.203 4.140 4.340 0.006 0.000 0.201 306 Q C 2.070 178.115 176.000 0.075 0.000 0.972 306 Q CA 1.583 57.399 55.803 0.021 0.000 0.847 306 Q CB -0.390 28.372 28.738 0.040 0.000 0.903 306 Q HN 0.820 nan 8.270 nan 0.000 0.433 307 Y N 1.257 121.561 120.300 0.006 0.000 2.200 307 Y HA -0.203 4.350 4.550 0.006 0.000 0.290 307 Y C 2.104 178.042 175.900 0.064 0.000 1.137 307 Y CA 0.835 58.970 58.100 0.060 0.000 1.163 307 Y CB -0.264 38.230 38.460 0.056 0.000 0.988 307 Y HN -0.167 nan 8.280 nan 0.000 0.518 308 V N 0.611 120.518 119.914 -0.012 0.000 2.287 308 V HA -0.324 3.800 4.120 0.006 0.000 0.248 308 V C 2.204 178.088 176.094 -0.351 0.000 1.053 308 V CA 2.416 64.623 62.300 -0.155 0.000 1.027 308 V CB -0.578 31.209 31.823 -0.060 0.000 0.646 308 V HN 0.427 nan 8.190 nan 0.000 0.447 309 E N -1.118 118.790 120.200 -0.486 0.000 2.107 309 E HA -0.221 4.133 4.350 0.006 0.000 0.191 309 E C 2.107 178.487 176.600 -0.366 0.000 0.982 309 E CA 1.410 57.285 56.400 -0.874 0.000 0.809 309 E CB -0.242 28.947 29.700 -0.851 0.000 0.756 309 E HN 0.742 nan 8.360 nan 0.000 0.459 310 Y N 1.512 121.620 120.300 -0.320 0.000 2.070 310 Y HA -0.255 4.299 4.550 0.006 0.000 0.280 310 Y C 2.203 177.942 175.900 -0.269 0.000 1.148 310 Y CA 1.636 59.598 58.100 -0.230 0.000 1.125 310 Y CB -0.373 37.973 38.460 -0.190 0.000 0.975 310 Y HN -0.021 nan 8.280 nan 0.000 0.492 311 I N -0.545 119.662 120.570 -0.605 0.000 2.439 311 I HA -0.232 3.941 4.170 0.006 0.000 0.251 311 I C 2.121 177.999 176.117 -0.398 0.000 1.139 311 I CA 1.833 62.760 61.300 -0.623 0.000 1.438 311 I CB -0.463 37.179 38.000 -0.596 0.000 1.085 311 I HN 0.288 nan 8.210 nan 0.000 0.427 312 T N 1.006 115.396 114.554 -0.273 0.000 2.720 312 T HA -0.169 4.185 4.350 0.006 0.000 0.268 312 T C 1.731 176.326 174.700 -0.175 0.000 1.037 312 T CA 1.781 63.805 62.100 -0.126 0.000 1.144 312 T CB -0.406 68.507 68.868 0.074 0.000 0.864 312 T HN 0.343 nan 8.240 nan 0.000 0.444 313 N N 0.932 119.551 118.700 -0.135 0.000 2.120 313 N HA 0.052 4.795 4.740 0.006 0.000 0.188 313 N C 1.819 177.191 175.510 -0.230 0.000 1.024 313 N CA 0.825 53.795 53.050 -0.133 0.000 0.852 313 N CB -0.435 38.015 38.487 -0.062 0.000 1.003 313 N HN 0.381 nan 8.380 nan 0.000 0.424 314 I N 1.019 121.400 120.570 -0.315 0.000 2.179 314 I HA -0.246 3.928 4.170 0.006 0.000 0.242 314 I C 2.116 178.081 176.117 -0.253 0.000 1.088 314 I CA 1.013 62.134 61.300 -0.298 0.000 1.357 314 I CB -0.136 37.624 38.000 -0.400 0.000 1.051 314 I HN 0.159 nan 8.210 nan 0.000 0.409 315 R N 0.627 120.966 120.500 -0.268 0.000 2.075 315 R HA -0.111 4.233 4.340 0.006 0.000 0.232 315 R C 2.169 178.275 176.300 -0.323 0.000 1.126 315 R CA 1.321 57.286 56.100 -0.225 0.000 0.963 315 R CB -0.570 29.650 30.300 -0.133 0.000 0.858 315 R HN 0.417 nan 8.270 nan 0.000 0.435 316 M N 0.802 120.092 119.600 -0.517 0.000 2.175 316 M HA -0.162 4.321 4.480 0.006 0.000 0.264 316 M C 2.457 178.575 176.300 -0.303 0.000 1.063 316 M CA 1.601 56.523 55.300 -0.630 0.000 1.119 316 M CB -0.366 31.818 32.600 -0.693 0.000 1.377 316 M HN 0.134 nan 8.290 nan 0.000 0.415 317 Q N 0.726 120.390 119.800 -0.225 0.000 2.119 317 Q HA -0.108 4.236 4.340 0.006 0.000 0.201 317 Q C 2.041 177.968 176.000 -0.120 0.000 0.972 317 Q CA 1.689 57.407 55.803 -0.141 0.000 0.847 317 Q CB -0.075 28.588 28.738 -0.124 0.000 0.903 317 Q HN 0.523 nan 8.270 nan 0.000 0.433 318 A N 0.027 122.767 122.820 -0.134 0.000 2.070 318 A HA -0.094 4.229 4.320 0.006 0.000 0.220 318 A C 1.673 179.206 177.584 -0.085 0.000 1.159 318 A CA 1.441 53.415 52.037 -0.105 0.000 0.656 318 A CB -0.287 18.651 19.000 -0.104 0.000 0.800 318 A HN 0.407 nan 8.150 nan 0.000 0.453 319 V N -4.408 115.460 119.914 -0.076 0.000 3.177 319 V HA 0.594 4.717 4.120 0.006 0.000 0.342 319 V C 1.080 177.170 176.094 -0.007 0.000 1.379 319 V CA 0.225 62.511 62.300 -0.024 0.000 1.191 319 V CB -0.883 30.962 31.823 0.038 0.000 1.167 319 V HN 1.317 nan 8.190 nan 0.000 0.471 320 G N 0.808 109.588 108.800 -0.034 0.000 2.153 320 G HA2 -0.247 3.716 3.960 0.006 0.000 0.252 320 G HA3 -0.247 3.716 3.960 0.006 0.000 0.252 320 G C -0.109 174.788 174.900 -0.006 0.000 0.994 320 G CA 0.697 45.787 45.100 -0.017 0.000 0.698 320 G HN 0.588 nan 8.290 nan 0.000 0.521 321 L N 0.146 121.351 121.223 -0.029 0.000 2.416 321 L HA 0.467 4.810 4.340 0.006 0.000 0.262 321 L C 0.461 177.334 176.870 0.005 0.000 1.093 321 L CA -1.131 53.715 54.840 0.010 0.000 0.801 321 L CB 0.569 42.619 42.059 -0.014 0.000 1.191 321 L HN 0.006 nan 8.230 nan 0.000 0.459 322 D N 1.594 122.050 120.400 0.094 0.000 2.382 322 D HA 0.206 4.849 4.640 0.006 0.000 0.245 322 D C -0.267 176.101 176.300 0.114 0.000 1.120 322 D CA 0.015 54.072 54.000 0.096 0.000 0.890 322 D CB 1.248 42.096 40.800 0.079 0.000 1.201 322 D HN 0.220 nan 8.370 nan 0.000 0.433 323 L N 4.191 125.431 121.223 0.027 0.000 2.315 323 L HA 0.133 4.476 4.340 0.006 0.000 0.283 323 L C -1.063 175.778 176.870 -0.048 0.000 1.089 323 L CA -1.348 53.471 54.840 -0.035 0.000 0.833 323 L CB 0.742 42.789 42.059 -0.019 0.000 1.170 323 L HN 0.203 nan 8.230 nan 0.000 0.442 324 P HA 0.001 nan 4.420 nan 0.000 0.227 324 P C -0.015 176.981 177.300 -0.507 0.000 1.161 324 P CA 0.864 63.721 63.100 -0.405 0.000 0.788 324 P CB 0.252 31.420 31.700 -0.887 0.000 0.822 325 F N -0.572 119.368 119.950 -0.017 0.000 2.497 325 F HA 0.523 5.054 4.527 0.006 0.000 0.331 325 F C 1.099 176.902 175.800 0.005 0.000 1.060 325 F CA -1.413 56.585 58.000 -0.003 0.000 0.989 325 F CB -0.007 38.986 39.000 -0.012 0.000 1.245 325 F HN -0.362 nan 8.300 nan 0.000 0.486 326 Q N 0.858 120.816 119.800 0.262 0.000 2.364 326 Q HA 0.212 4.555 4.340 0.006 0.000 0.267 326 Q C -0.443 175.637 176.000 0.132 0.000 0.999 326 Q CA 0.095 55.985 55.803 0.145 0.000 0.886 326 Q CB 0.667 29.477 28.738 0.119 0.000 1.243 326 Q HN 0.705 nan 8.270 nan 0.000 0.415 327 T N 4.649 119.259 114.554 0.093 0.000 2.900 327 T HA 0.504 4.858 4.350 0.006 0.000 0.307 327 T C -0.275 174.481 174.700 0.094 0.000 1.065 327 T CA -0.148 62.005 62.100 0.088 0.000 1.105 327 T CB 0.263 69.169 68.868 0.063 0.000 0.979 327 T HN 0.742 nan 8.240 nan 0.000 0.544 328 R N -0.599 119.974 120.500 0.122 0.000 2.765 328 R HA 0.578 4.921 4.340 0.006 0.000 0.277 328 R C -1.123 175.250 176.300 0.120 0.000 1.028 328 R CA -0.881 55.279 56.100 0.099 0.000 0.860 328 R CB 0.689 31.038 30.300 0.083 0.000 1.270 328 R HN 0.460 nan 8.270 nan 0.000 0.484 329 S N 0.435 116.155 115.700 0.033 0.000 2.614 329 S HA 0.134 4.607 4.470 0.006 0.000 0.265 329 S C -0.171 174.293 174.600 -0.227 0.000 1.303 329 S CA -0.529 57.656 58.200 -0.025 0.000 1.000 329 S CB 0.486 63.665 63.200 -0.035 0.000 0.935 329 S HN 0.573 nan 8.310 nan 0.000 0.551 330 N N 2.535 120.944 118.700 -0.485 0.000 2.411 330 N HA 0.058 4.802 4.740 0.006 0.000 0.265 330 N C -1.648 173.583 175.510 -0.466 0.000 1.266 330 N CA -1.393 51.042 53.050 -1.024 0.000 0.889 330 N CB 0.926 39.030 38.487 -0.638 0.000 1.069 330 N HN 0.285 nan 8.380 nan 0.000 0.476 331 P HA 0.052 nan 4.420 nan 0.000 0.241 331 P C -0.082 177.117 177.300 -0.168 0.000 1.191 331 P CA 0.780 63.786 63.100 -0.156 0.000 0.771 331 P CB -0.110 31.563 31.700 -0.046 0.000 0.929 332 I N -3.982 116.396 120.570 -0.321 0.000 2.901 332 I HA 0.344 4.517 4.170 0.006 0.000 0.289 332 I C -2.188 173.508 176.117 -0.702 0.000 1.553 332 I CA -2.406 58.528 61.300 -0.610 0.000 0.829 332 I CB 1.629 39.051 38.000 -0.962 0.000 1.840 332 I HN -0.363 nan 8.210 nan 0.000 0.606 333 P HA -0.165 nan 4.420 nan 0.000 0.222 333 P C 1.470 178.716 177.300 -0.089 0.000 1.147 333 P CA 1.414 64.407 63.100 -0.178 0.000 0.790 333 P CB -0.182 31.479 31.700 -0.066 0.000 0.780 334 W N 1.785 123.116 121.300 0.051 0.000 2.632 334 W HA -0.058 4.606 4.660 0.006 0.000 0.248 334 W C 1.596 178.221 176.519 0.178 0.000 1.259 334 W CA 0.275 57.673 57.345 0.088 0.000 1.288 334 W CB -1.598 27.923 29.460 0.102 0.000 1.136 334 W HN 0.031 nan 8.180 nan 0.000 0.640 335 I N -0.240 120.223 120.570 -0.178 0.000 2.617 335 I HA -0.124 4.049 4.170 0.006 0.000 0.256 335 I C 1.938 178.169 176.117 0.190 0.000 1.167 335 I CA 1.095 62.406 61.300 0.018 0.000 1.469 335 I CB -0.947 36.892 38.000 -0.269 0.000 1.098 335 I HN -0.250 nan 8.210 nan 0.000 0.436 336 N N 1.958 120.711 118.700 0.089 0.000 2.258 336 N HA -0.159 4.584 4.740 0.006 0.000 0.187 336 N C 1.775 177.300 175.510 0.025 0.000 1.012 336 N CA 2.135 55.236 53.050 0.085 0.000 0.870 336 N CB -0.858 37.664 38.487 0.060 0.000 0.977 336 N HN 0.574 nan 8.380 nan 0.000 0.434 337 T N -0.474 114.059 114.554 -0.035 0.000 2.622 337 T HA -0.169 4.185 4.350 0.006 0.000 0.266 337 T C 1.581 176.058 174.700 -0.372 0.000 1.047 337 T CA 1.339 63.277 62.100 -0.270 0.000 1.159 337 T CB -0.737 67.836 68.868 -0.491 0.000 0.863 337 T HN 0.387 nan 8.240 nan 0.000 0.422 338 W N 0.574 121.715 121.300 -0.265 0.000 2.519 338 W HA 0.316 4.980 4.660 0.005 0.000 0.266 338 W C 1.851 178.171 176.519 -0.331 0.000 1.253 338 W CA -0.444 56.605 57.345 -0.493 0.000 1.274 338 W CB -0.604 28.093 29.460 -1.271 0.000 1.114 338 W HN 0.126 nan 8.180 nan 0.000 0.596 339 L N -0.834 120.428 121.223 0.064 0.000 2.202 339 L HA 0.130 4.473 4.340 0.006 0.000 0.205 339 L C 1.143 178.055 176.870 0.069 0.000 1.083 339 L CA 0.504 55.421 54.840 0.129 0.000 0.790 339 L CB -0.862 41.342 42.059 0.243 0.000 0.942 339 L HN -0.186 nan 8.230 nan 0.000 0.452 340 V N 0.000 119.928 119.914 0.023 0.000 2.409 340 V HA 0.000 4.123 4.120 0.006 0.000 0.244 340 V CA 0.000 62.302 62.300 0.003 0.000 1.235 340 V CB 0.000 31.803 31.823 -0.034 0.000 1.184 340 V HN 0.000 nan 8.190 nan 0.000 0.556