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 1jqc_1_B DATA FIRST_RESID 1 DATA SEQUENCE AYTTFSQTKN DQLKEPMFFG QPVNVARYDQ QKYDIFEKLI EKQLSFFWRP DATA SEQUENCE EEVDVSRDRI DYQALPEHEK HIFISNLKYQ TLLDSIQGRS PNVALLPLIS DATA SEQUENCE IPELETWVET WAFSETIHSR SYTHIIRNIV NDPSVVFDDI VTNEQIQKRA DATA SEQUENCE EGISSYYDEL IEMTSYWHLL GEGTHTVNGK TVTVSLRELK KKLYLCLMSV DATA SEQUENCE NALEAIRFYV SFACSFAFAE RELMEGNAKI IRLIARDEAL HLTGTQHMLN DATA SEQUENCE LLRSGADDPE MAEIAEECKQ ECYDLFVQAA QQEKDWADYL FRDGSMIGLN DATA SEQUENCE KDILCQYVEY ITNIRMQAVG LDLPFQTRSN PIPWINTWLV S 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 0.000 177.445 177.584 -0.231 0.000 1.274 1 A CA 0.000 51.956 52.037 -0.134 0.000 0.836 1 A CB 0.000 18.911 19.000 -0.149 0.000 0.831 2 Y N 1.118 121.109 120.300 -0.515 0.000 2.307 2 Y HA 0.640 5.191 4.550 0.001 0.000 0.324 2 Y C 0.316 176.064 175.900 -0.253 0.000 1.238 2 Y CA 0.920 58.677 58.100 -0.573 0.000 1.280 2 Y CB 1.102 39.100 38.460 -0.771 0.000 1.248 2 Y HN 0.204 nan 8.280 nan 0.000 0.508 3 T N 2.762 116.631 114.554 -1.142 0.000 2.933 3 T HA 0.221 4.572 4.350 0.001 0.000 0.305 3 T C 0.524 174.665 174.700 -0.931 0.000 1.092 3 T CA -0.021 61.638 62.100 -0.735 0.000 1.008 3 T CB 0.919 69.573 68.868 -0.356 0.000 1.102 3 T HN 0.808 nan 8.240 nan 0.000 0.469 4 T N 1.332 115.650 114.554 -0.394 0.000 3.085 4 T HA 0.211 4.561 4.350 0.001 0.000 0.263 4 T C 0.211 174.921 174.700 0.016 0.000 1.127 4 T CA 0.358 62.388 62.100 -0.116 0.000 1.103 4 T CB -0.310 68.594 68.868 0.061 0.000 0.921 4 T HN 0.456 nan 8.240 nan 0.000 0.510 5 F N 2.791 122.631 119.950 -0.184 0.000 3.228 5 F HA 0.379 4.907 4.527 0.001 0.000 0.385 5 F C -0.347 175.374 175.800 -0.131 0.000 1.247 5 F CA -1.304 56.620 58.000 -0.127 0.000 1.211 5 F CB 1.073 40.023 39.000 -0.082 0.000 1.719 5 F HN 0.128 nan 8.300 nan 0.000 0.630 6 S N 3.926 119.362 115.700 -0.440 0.000 2.516 6 S HA 0.079 4.550 4.470 0.001 0.000 0.282 6 S C 0.794 175.226 174.600 -0.280 0.000 1.286 6 S CA -0.427 57.590 58.200 -0.305 0.000 1.066 6 S CB 1.146 64.170 63.200 -0.293 0.000 0.884 6 S HN 0.799 nan 8.310 nan 0.000 0.491 7 Q N 1.642 121.389 119.800 -0.088 0.000 2.365 7 Q HA 0.070 4.410 4.340 0.001 0.000 0.203 7 Q C -0.448 175.536 176.000 -0.026 0.000 0.929 7 Q CA 0.057 55.864 55.803 0.006 0.000 0.948 7 Q CB -0.403 28.373 28.738 0.063 0.000 1.043 7 Q HN 0.618 nan 8.270 nan 0.000 0.505 8 T N 2.474 116.985 114.554 -0.073 0.000 2.780 8 T HA 0.157 4.508 4.350 0.001 0.000 0.294 8 T C -0.413 174.246 174.700 -0.069 0.000 0.949 8 T CA -0.460 61.606 62.100 -0.056 0.000 1.074 8 T CB 1.468 70.304 68.868 -0.053 0.000 0.910 8 T HN 0.162 nan 8.240 nan 0.000 0.501 9 K N 4.705 125.081 120.400 -0.040 0.000 2.383 9 K HA 0.101 4.422 4.320 0.001 0.000 0.286 9 K C 0.026 176.600 176.600 -0.044 0.000 1.051 9 K CA -0.388 55.875 56.287 -0.041 0.000 0.974 9 K CB 0.212 32.701 32.500 -0.017 0.000 0.968 9 K HN 0.757 nan 8.250 nan 0.000 0.475 10 N N 2.392 121.057 118.700 -0.057 0.000 2.321 10 N HA 0.088 4.829 4.740 0.001 0.000 0.290 10 N C -1.564 173.918 175.510 -0.046 0.000 1.212 10 N CA -0.799 52.223 53.050 -0.047 0.000 0.767 10 N CB 1.593 40.048 38.487 -0.053 0.000 1.494 10 N HN 0.412 nan 8.380 nan 0.000 0.479 11 D N 0.567 120.947 120.400 -0.034 0.000 2.393 11 D HA 0.115 4.756 4.640 0.001 0.000 0.232 11 D C 0.555 176.830 176.300 -0.041 0.000 1.192 11 D CA 0.024 54.003 54.000 -0.035 0.000 0.882 11 D CB 0.673 41.458 40.800 -0.025 0.000 1.038 11 D HN 0.441 nan 8.370 nan 0.000 0.499 12 Q N 2.499 122.267 119.800 -0.053 0.000 2.439 12 Q HA -0.052 4.288 4.340 0.001 0.000 0.211 12 Q C 1.597 177.561 176.000 -0.060 0.000 0.978 12 Q CA 0.694 56.462 55.803 -0.059 0.000 0.897 12 Q CB 0.388 29.081 28.738 -0.076 0.000 0.956 12 Q HN 0.616 nan 8.270 nan 0.000 0.483 13 L N -0.105 121.081 121.223 -0.062 0.000 2.492 13 L HA -0.058 4.282 4.340 0.001 0.000 0.223 13 L C 1.660 178.482 176.870 -0.080 0.000 1.132 13 L CA 0.793 55.583 54.840 -0.084 0.000 0.850 13 L CB 0.066 42.081 42.059 -0.075 0.000 0.966 13 L HN 0.066 nan 8.230 nan 0.000 0.454 14 K N -0.849 119.524 120.400 -0.045 0.000 2.358 14 K HA 0.115 4.436 4.320 0.001 0.000 0.200 14 K C 0.190 176.793 176.600 0.005 0.000 1.030 14 K CA -0.181 56.093 56.287 -0.021 0.000 1.097 14 K CB 0.662 33.156 32.500 -0.010 0.000 0.862 14 K HN 0.103 nan 8.250 nan 0.000 0.534 15 E N 2.016 122.217 120.200 0.002 0.000 2.374 15 E HA 0.137 4.487 4.350 0.001 0.000 0.260 15 E C -2.317 174.322 176.600 0.065 0.000 1.101 15 E CA -1.970 54.451 56.400 0.035 0.000 0.907 15 E CB 0.446 30.156 29.700 0.017 0.000 1.014 15 E HN 0.027 nan 8.360 nan 0.000 0.427 16 P HA 0.143 nan 4.420 nan 0.000 0.276 16 P C 0.640 178.005 177.300 0.108 0.000 1.252 16 P CA -0.207 62.991 63.100 0.163 0.000 0.802 16 P CB 0.795 32.624 31.700 0.215 0.000 1.035 17 M N -0.460 119.205 119.600 0.109 0.000 2.159 17 M HA -0.072 4.409 4.480 0.001 0.000 0.263 17 M C 0.178 176.182 176.300 -0.492 0.000 1.063 17 M CA 2.152 57.335 55.300 -0.195 0.000 1.110 17 M CB -0.318 32.114 32.600 -0.280 0.000 1.374 17 M HN 0.267 nan 8.290 nan 0.000 0.411 18 F N -2.306 117.666 119.950 0.036 0.000 2.588 18 F HA 0.350 4.877 4.527 0.001 0.000 0.314 18 F C -0.026 175.748 175.800 -0.044 0.000 1.069 18 F CA -1.067 56.823 58.000 -0.183 0.000 0.931 18 F CB 1.133 39.853 39.000 -0.465 0.000 1.260 18 F HN 0.004 nan 8.300 nan 0.000 0.465 19 F N -0.945 119.215 119.950 0.349 0.000 2.794 19 F HA -0.189 4.338 4.527 0.001 0.000 0.335 19 F C 1.117 177.111 175.800 0.323 0.000 0.653 19 F CA 0.404 58.589 58.000 0.307 0.000 1.266 19 F CB -1.850 37.215 39.000 0.108 0.000 1.666 19 F HN 0.613 nan 8.300 nan 0.000 0.314 20 G N -0.560 108.443 108.800 0.337 0.000 2.531 20 G HA2 0.375 4.336 3.960 0.001 0.000 0.253 20 G HA3 0.375 4.336 3.960 0.001 0.000 0.253 20 G C -0.266 174.757 174.900 0.205 0.000 1.439 20 G CA -0.172 45.074 45.100 0.243 0.000 1.056 20 G HN 0.307 nan 8.290 nan 0.000 0.555 21 Q N 0.270 120.135 119.800 0.109 0.000 2.332 21 Q HA 0.210 4.551 4.340 0.001 0.000 0.263 21 Q C -2.225 173.784 176.000 0.015 0.000 0.979 21 Q CA -1.252 54.579 55.803 0.046 0.000 0.885 21 Q CB 0.735 29.466 28.738 -0.012 0.000 1.218 21 Q HN 0.069 nan 8.270 nan 0.000 0.405 22 P HA -0.085 nan 4.420 nan 0.000 0.267 22 P C -1.084 176.144 177.300 -0.119 0.000 1.200 22 P CA -0.082 62.989 63.100 -0.047 0.000 0.772 22 P CB 0.532 32.101 31.700 -0.218 0.000 0.855 23 V N 3.539 123.403 119.914 -0.084 0.000 2.585 23 V HA -0.038 4.083 4.120 0.001 0.000 0.296 23 V C 1.347 177.296 176.094 -0.241 0.000 1.035 23 V CA 0.533 62.754 62.300 -0.131 0.000 1.084 23 V CB 0.235 32.015 31.823 -0.072 0.000 0.953 23 V HN 0.694 nan 8.190 nan 0.000 0.483 24 N N 4.546 123.019 118.700 -0.379 0.000 2.429 24 N HA 0.045 4.786 4.740 0.001 0.000 0.220 24 N C 0.211 175.511 175.510 -0.349 0.000 1.024 24 N CA 0.072 52.648 53.050 -0.791 0.000 1.105 24 N CB -0.363 37.328 38.487 -1.326 0.000 1.376 24 N HN 0.356 nan 8.380 nan 0.000 0.565 25 V N 1.073 120.877 119.914 -0.184 0.000 2.555 25 V HA 0.523 4.644 4.120 0.001 0.000 0.286 25 V C 0.177 176.235 176.094 -0.060 0.000 1.044 25 V CA -0.883 61.440 62.300 0.037 0.000 1.026 25 V CB 0.457 32.304 31.823 0.040 0.000 0.981 25 V HN 0.603 nan 8.190 nan 0.000 0.480 26 A N 7.436 130.236 122.820 -0.033 0.000 2.343 26 A HA 0.619 4.940 4.320 0.001 0.000 0.305 26 A C 0.396 177.775 177.584 -0.341 0.000 1.308 26 A CA -0.492 51.441 52.037 -0.173 0.000 0.949 26 A CB -0.131 18.875 19.000 0.010 0.000 1.148 26 A HN 0.932 nan 8.150 nan 0.000 0.545 27 R N 1.374 121.531 120.500 -0.572 0.000 2.795 27 R HA 0.670 5.010 4.340 0.001 0.000 0.275 27 R C -1.578 174.254 176.300 -0.780 0.000 0.981 27 R CA -0.741 55.071 56.100 -0.480 0.000 0.917 27 R CB 0.948 31.132 30.300 -0.193 0.000 1.202 27 R HN 0.423 nan 8.270 nan 0.000 0.469 28 Y N 0.272 120.586 120.300 0.024 0.000 2.738 28 Y HA 0.138 4.689 4.550 0.001 0.000 0.249 28 Y C 0.437 176.347 175.900 0.017 0.000 1.153 28 Y CA -0.625 57.492 58.100 0.027 0.000 1.165 28 Y CB 0.715 39.194 38.460 0.032 0.000 1.235 28 Y HN 0.762 nan 8.280 nan 0.000 0.559 29 D N 0.125 120.570 120.400 0.075 0.000 2.349 29 D HA -0.019 4.622 4.640 0.001 0.000 0.215 29 D C 0.253 176.569 176.300 0.028 0.000 1.016 29 D CA 0.396 54.428 54.000 0.054 0.000 0.870 29 D CB 0.386 41.205 40.800 0.031 0.000 0.917 29 D HN 0.570 nan 8.370 nan 0.000 0.524 30 Q N -0.261 119.548 119.800 0.014 0.000 2.522 30 Q HA 0.388 4.728 4.340 0.001 0.000 0.285 30 Q C -1.544 174.454 176.000 -0.004 0.000 0.982 30 Q CA -1.064 54.738 55.803 -0.001 0.000 0.805 30 Q CB 1.693 30.419 28.738 -0.019 0.000 1.457 30 Q HN 0.023 nan 8.270 nan 0.000 0.394 31 Q N 0.606 120.401 119.800 -0.010 0.000 2.435 31 Q HA 0.324 4.665 4.340 0.001 0.000 0.282 31 Q C -0.830 175.129 176.000 -0.067 0.000 1.020 31 Q CA -0.893 54.905 55.803 -0.009 0.000 0.820 31 Q CB 1.955 30.726 28.738 0.056 0.000 1.436 31 Q HN 0.842 nan 8.270 nan 0.000 0.395 32 K N 0.691 121.017 120.400 -0.124 0.000 2.025 32 K HA -0.012 4.309 4.320 0.001 0.000 0.207 32 K C -0.433 175.877 176.600 -0.484 0.000 1.049 32 K CA 1.297 57.374 56.287 -0.350 0.000 0.933 32 K CB 0.247 32.463 32.500 -0.472 0.000 0.714 32 K HN 0.530 nan 8.250 nan 0.000 0.438 33 Y N 1.504 121.859 120.300 0.092 0.000 2.447 33 Y HA 0.106 4.656 4.550 0.001 0.000 0.325 33 Y C -0.046 175.829 175.900 -0.041 0.000 0.976 33 Y CA -1.661 56.459 58.100 0.033 0.000 1.280 33 Y CB 1.363 39.881 38.460 0.097 0.000 1.104 33 Y HN 0.206 nan 8.280 nan 0.000 0.486 34 D N 0.658 121.081 120.400 0.039 0.000 2.350 34 D HA -0.184 4.457 4.640 0.001 0.000 0.216 34 D C 1.790 177.995 176.300 -0.158 0.000 0.968 34 D CA 0.741 54.724 54.000 -0.028 0.000 0.894 34 D CB 0.022 40.804 40.800 -0.030 0.000 0.909 34 D HN 0.516 nan 8.370 nan 0.000 0.520 35 I N -0.254 120.114 120.570 -0.336 0.000 2.264 35 I HA -0.218 3.953 4.170 0.001 0.000 0.248 35 I C 1.529 177.259 176.117 -0.645 0.000 1.111 35 I CA 1.152 62.085 61.300 -0.612 0.000 1.382 35 I CB -0.343 37.039 38.000 -1.031 0.000 1.060 35 I HN -0.155 nan 8.210 nan 0.000 0.418 36 F N 0.638 120.477 119.950 -0.186 0.000 2.234 36 F HA -0.092 4.436 4.527 0.002 0.000 0.299 36 F C 2.479 178.208 175.800 -0.118 0.000 1.087 36 F CA 1.357 59.226 58.000 -0.217 0.000 1.340 36 F CB -1.027 37.971 39.000 -0.002 0.000 1.031 36 F HN 0.175 nan 8.300 nan 0.000 0.500 37 E N 0.911 121.164 120.200 0.088 0.000 2.072 37 E HA -0.150 4.200 4.350 0.001 0.000 0.190 37 E C 1.935 178.518 176.600 -0.028 0.000 0.982 37 E CA 1.260 57.714 56.400 0.091 0.000 0.803 37 E CB -0.062 29.699 29.700 0.101 0.000 0.755 37 E HN -0.081 nan 8.360 nan 0.000 0.453 38 K N 0.278 120.604 120.400 -0.124 0.000 2.097 38 K HA -0.022 4.299 4.320 0.001 0.000 0.206 38 K C 2.124 178.587 176.600 -0.228 0.000 1.049 38 K CA 1.054 57.241 56.287 -0.167 0.000 0.933 38 K CB -0.561 31.817 32.500 -0.203 0.000 0.717 38 K HN 0.237 nan 8.250 nan 0.000 0.442 39 L N -0.135 120.865 121.223 -0.372 0.000 2.093 39 L HA -0.080 4.261 4.340 0.001 0.000 0.208 39 L C 2.170 178.904 176.870 -0.227 0.000 1.085 39 L CA 0.838 55.336 54.840 -0.569 0.000 0.755 39 L CB -0.336 40.900 42.059 -1.372 0.000 0.904 39 L HN 0.074 nan 8.230 nan 0.000 0.435 40 I N -0.094 120.495 120.570 0.031 0.000 2.163 40 I HA -0.304 3.867 4.170 0.001 0.000 0.243 40 I C 2.456 178.648 176.117 0.125 0.000 1.085 40 I CA 1.479 62.965 61.300 0.310 0.000 1.347 40 I CB -0.259 37.891 38.000 0.250 0.000 1.044 40 I HN 0.258 nan 8.210 nan 0.000 0.408 41 E N 0.429 120.634 120.200 0.008 0.000 2.085 41 E HA -0.235 4.116 4.350 0.001 0.000 0.194 41 E C 2.165 178.712 176.600 -0.089 0.000 0.994 41 E CA 0.933 57.311 56.400 -0.036 0.000 0.801 41 E CB -0.031 29.634 29.700 -0.058 0.000 0.743 41 E HN 0.227 nan 8.360 nan 0.000 0.453 42 K N 0.723 121.021 120.400 -0.171 0.000 2.057 42 K HA -0.163 4.158 4.320 0.001 0.000 0.206 42 K C 2.171 178.504 176.600 -0.444 0.000 1.050 42 K CA 1.151 57.192 56.287 -0.410 0.000 0.935 42 K CB -0.183 32.048 32.500 -0.448 0.000 0.715 42 K HN 0.017 nan 8.250 nan 0.000 0.439 43 Q N 0.936 120.718 119.800 -0.030 0.000 2.084 43 Q HA -0.024 4.316 4.340 0.001 0.000 0.202 43 Q C 2.041 178.201 176.000 0.267 0.000 0.978 43 Q CA 1.301 57.249 55.803 0.242 0.000 0.844 43 Q CB -0.196 28.880 28.738 0.563 0.000 0.898 43 Q HN 0.266 nan 8.270 nan 0.000 0.426 44 L N 0.149 121.482 121.223 0.184 0.000 2.083 44 L HA -0.147 4.193 4.340 0.001 0.000 0.209 44 L C 2.466 179.456 176.870 0.201 0.000 1.083 44 L CA 1.377 56.326 54.840 0.181 0.000 0.752 44 L CB -0.768 41.334 42.059 0.072 0.000 0.899 44 L HN 0.349 nan 8.230 nan 0.000 0.433 45 S N -0.424 115.327 115.700 0.086 0.000 2.447 45 S HA -0.115 4.356 4.470 0.001 0.000 0.233 45 S C 1.509 176.329 174.600 0.367 0.000 1.006 45 S CA 0.766 59.041 58.200 0.126 0.000 0.957 45 S CB -0.395 62.793 63.200 -0.020 0.000 0.773 45 S HN 0.290 nan 8.310 nan 0.000 0.507 46 F N 1.137 121.241 119.950 0.255 0.000 2.732 46 F HA 0.457 4.985 4.527 0.001 0.000 0.303 46 F C 0.496 176.535 175.800 0.399 0.000 1.110 46 F CA -2.593 55.578 58.000 0.284 0.000 1.355 46 F CB -1.269 37.897 39.000 0.276 0.000 1.081 46 F HN 0.178 nan 8.300 nan 0.000 0.565 47 F N 3.828 124.028 119.950 0.417 0.000 2.612 47 F HA 0.103 4.630 4.527 0.001 0.000 0.389 47 F C 0.195 176.204 175.800 0.349 0.000 1.055 47 F CA -0.563 57.619 58.000 0.304 0.000 1.232 47 F CB 0.204 39.329 39.000 0.210 0.000 1.044 47 F HN 0.133 nan 8.300 nan 0.000 0.560 48 W N 6.441 127.298 121.300 -0.738 0.000 3.029 48 W HA 0.640 5.301 4.660 0.002 0.000 0.339 48 W C -1.633 174.455 176.519 -0.719 0.000 1.198 48 W CA -1.292 55.717 57.345 -0.559 0.000 1.148 48 W CB 0.972 30.288 29.460 -0.239 0.000 1.451 48 W HN 0.404 nan 8.180 nan 0.000 0.564 49 R N 1.683 122.080 120.500 -0.172 0.000 2.409 49 R HA 0.261 4.602 4.340 0.001 0.000 0.313 49 R C -1.958 174.363 176.300 0.035 0.000 0.953 49 R CA -1.641 54.338 56.100 -0.202 0.000 0.849 49 R CB 2.444 32.685 30.300 -0.099 0.000 1.171 49 R HN 0.047 nan 8.270 nan 0.000 0.458 50 P HA -0.195 nan 4.420 nan 0.000 0.216 50 P C 0.337 177.480 177.300 -0.261 0.000 1.153 50 P CA 1.277 64.419 63.100 0.069 0.000 0.858 50 P CB 0.394 32.059 31.700 -0.059 0.000 0.789 51 E N 0.131 120.096 120.200 -0.391 0.000 2.209 51 E HA -0.213 4.138 4.350 0.001 0.000 0.196 51 E C 1.831 178.325 176.600 -0.176 0.000 0.993 51 E CA 1.078 57.178 56.400 -0.501 0.000 0.819 51 E CB -1.143 28.417 29.700 -0.234 0.000 0.745 51 E HN 0.563 nan 8.360 nan 0.000 0.477 52 E N 1.097 121.265 120.200 -0.053 0.000 2.427 52 E HA -0.056 4.295 4.350 0.001 0.000 0.196 52 E C -0.087 176.559 176.600 0.076 0.000 1.028 52 E CA 0.272 56.691 56.400 0.031 0.000 0.864 52 E CB 0.282 30.010 29.700 0.046 0.000 0.813 52 E HN 0.032 nan 8.360 nan 0.000 0.514 53 V N 2.701 122.685 119.914 0.118 0.000 2.432 53 V HA 0.048 4.169 4.120 0.001 0.000 0.275 53 V C -0.174 176.048 176.094 0.214 0.000 1.043 53 V CA -0.571 61.819 62.300 0.149 0.000 0.925 53 V CB 1.234 33.145 31.823 0.147 0.000 0.985 53 V HN 0.144 nan 8.190 nan 0.000 0.466 54 D N 4.051 124.525 120.400 0.123 0.000 2.339 54 D HA 0.192 4.833 4.640 0.001 0.000 0.256 54 D C 0.581 176.912 176.300 0.053 0.000 1.214 54 D CA -0.100 53.957 54.000 0.095 0.000 0.877 54 D CB 1.395 42.230 40.800 0.058 0.000 1.111 54 D HN 0.382 nan 8.370 nan 0.000 0.478 55 V N 1.405 121.321 119.914 0.003 0.000 3.276 55 V HA 0.131 4.252 4.120 0.001 0.000 0.319 55 V C 1.563 177.611 176.094 -0.077 0.000 1.427 55 V CA 0.381 62.640 62.300 -0.069 0.000 1.102 55 V CB -0.454 31.254 31.823 -0.191 0.000 1.020 55 V HN 0.496 nan 8.190 nan 0.000 0.456 56 S N 1.043 116.720 115.700 -0.039 0.000 2.465 56 S HA -0.101 4.369 4.470 0.001 0.000 0.241 56 S C 1.813 176.392 174.600 -0.034 0.000 1.000 56 S CA 1.225 59.405 58.200 -0.032 0.000 0.964 56 S CB -0.522 62.673 63.200 -0.008 0.000 0.763 56 S HN 0.704 nan 8.310 nan 0.000 0.512 57 R N 0.330 120.809 120.500 -0.035 0.000 2.312 57 R HA 0.194 4.535 4.340 0.001 0.000 0.205 57 R C 0.716 176.981 176.300 -0.059 0.000 0.904 57 R CA 0.549 56.627 56.100 -0.036 0.000 1.052 57 R CB -0.118 30.169 30.300 -0.023 0.000 1.014 57 R HN 0.369 nan 8.270 nan 0.000 0.503 58 D N 0.962 121.313 120.400 -0.083 0.000 2.219 58 D HA -0.109 4.532 4.640 0.001 0.000 0.205 58 D C 1.812 178.040 176.300 -0.122 0.000 0.970 58 D CA 0.865 54.786 54.000 -0.131 0.000 0.851 58 D CB 0.044 40.745 40.800 -0.166 0.000 0.943 58 D HN 0.094 nan 8.370 nan 0.000 0.488 59 R N 0.679 121.129 120.500 -0.085 0.000 2.066 59 R HA -0.097 4.243 4.340 0.001 0.000 0.232 59 R C 2.360 178.654 176.300 -0.009 0.000 1.131 59 R CA 1.264 57.338 56.100 -0.044 0.000 0.955 59 R CB -0.286 29.992 30.300 -0.037 0.000 0.851 59 R HN 0.323 nan 8.270 nan 0.000 0.432 60 I N -1.141 119.412 120.570 -0.028 0.000 2.286 60 I HA -0.173 3.998 4.170 0.001 0.000 0.248 60 I C 1.100 177.190 176.117 -0.045 0.000 1.115 60 I CA 1.552 62.834 61.300 -0.029 0.000 1.392 60 I CB -0.434 37.549 38.000 -0.028 0.000 1.065 60 I HN -0.015 nan 8.210 nan 0.000 0.418 61 D N 0.695 121.058 120.400 -0.062 0.000 2.097 61 D HA -0.216 4.425 4.640 0.001 0.000 0.195 61 D C 2.014 178.244 176.300 -0.116 0.000 0.989 61 D CA 1.628 55.575 54.000 -0.089 0.000 0.827 61 D CB -0.530 40.200 40.800 -0.117 0.000 0.966 61 D HN 0.535 nan 8.370 nan 0.000 0.456 62 Y N 1.262 121.398 120.300 -0.273 0.000 2.181 62 Y HA -0.241 4.310 4.550 0.001 0.000 0.288 62 Y C 2.364 178.152 175.900 -0.186 0.000 1.146 62 Y CA 1.706 59.617 58.100 -0.316 0.000 1.164 62 Y CB -0.241 38.010 38.460 -0.349 0.000 0.982 62 Y HN -0.119 nan 8.280 nan 0.000 0.515 63 Q N 0.310 120.035 119.800 -0.125 0.000 2.167 63 Q HA -0.045 4.296 4.340 0.001 0.000 0.202 63 Q C 2.090 177.984 176.000 -0.177 0.000 0.970 63 Q CA 1.558 57.260 55.803 -0.167 0.000 0.855 63 Q CB -0.497 28.212 28.738 -0.048 0.000 0.911 63 Q HN 0.501 nan 8.270 nan 0.000 0.438 64 A N -0.395 122.342 122.820 -0.139 0.000 2.167 64 A HA 0.125 4.446 4.320 0.001 0.000 0.214 64 A C 0.537 178.043 177.584 -0.130 0.000 1.151 64 A CA -0.035 51.936 52.037 -0.110 0.000 0.735 64 A CB -0.358 18.598 19.000 -0.073 0.000 0.802 64 A HN 0.351 nan 8.150 nan 0.000 0.467 65 L N 0.642 121.746 121.223 -0.198 0.000 2.461 65 L HA 0.161 4.502 4.340 0.001 0.000 0.272 65 L C -2.182 174.580 176.870 -0.179 0.000 1.197 65 L CA -1.736 52.993 54.840 -0.184 0.000 0.836 65 L CB 0.219 42.125 42.059 -0.254 0.000 1.105 65 L HN 0.057 nan 8.230 nan 0.000 0.477 66 P HA -0.011 nan 4.420 nan 0.000 0.269 66 P C 0.270 177.487 177.300 -0.138 0.000 1.215 66 P CA -0.171 62.871 63.100 -0.096 0.000 0.780 66 P CB 0.672 32.339 31.700 -0.054 0.000 0.898 67 E N 2.271 122.435 120.200 -0.060 0.000 2.114 67 E HA -0.289 4.062 4.350 0.001 0.000 0.199 67 E C 1.595 178.186 176.600 -0.015 0.000 1.008 67 E CA 2.229 58.597 56.400 -0.053 0.000 0.810 67 E CB -0.754 28.935 29.700 -0.019 0.000 0.739 67 E HN 0.693 nan 8.360 nan 0.000 0.456 68 H N -1.366 117.680 119.070 -0.040 0.000 2.423 68 H HA 0.146 4.703 4.556 0.001 0.000 0.297 68 H C 1.847 177.190 175.328 0.025 0.000 1.075 68 H CA 1.301 57.329 56.048 -0.033 0.000 1.342 68 H CB -0.183 29.533 29.762 -0.078 0.000 1.395 68 H HN 0.237 nan 8.280 nan 0.000 0.530 69 E N 0.901 120.754 120.200 -0.578 0.000 2.152 69 E HA -0.081 4.270 4.350 0.001 0.000 0.192 69 E C 1.931 178.555 176.600 0.040 0.000 0.983 69 E CA 0.507 56.770 56.400 -0.228 0.000 0.818 69 E CB 0.101 29.689 29.700 -0.187 0.000 0.758 69 E HN 0.514 nan 8.360 nan 0.000 0.467 70 K N 0.028 120.380 120.400 -0.080 0.000 2.057 70 K HA -0.213 4.108 4.320 0.001 0.000 0.207 70 K C 2.162 178.872 176.600 0.184 0.000 1.049 70 K CA 1.425 57.676 56.287 -0.061 0.000 0.931 70 K CB -0.242 32.075 32.500 -0.306 0.000 0.714 70 K HN 0.148 nan 8.250 nan 0.000 0.440 71 H N 1.075 120.163 119.070 0.031 0.000 2.319 71 H HA -0.071 4.486 4.556 0.001 0.000 0.299 71 H C 1.823 177.189 175.328 0.063 0.000 1.092 71 H CA 1.814 57.889 56.048 0.044 0.000 1.302 71 H CB -0.142 29.606 29.762 -0.023 0.000 1.373 71 H HN 0.089 nan 8.280 nan 0.000 0.497 72 I N -0.718 119.857 120.570 0.009 0.000 2.127 72 I HA -0.272 3.899 4.170 0.001 0.000 0.241 72 I C 2.129 178.343 176.117 0.161 0.000 1.075 72 I CA 1.480 62.754 61.300 -0.042 0.000 1.334 72 I CB -0.414 37.521 38.000 -0.108 0.000 1.040 72 I HN 0.246 nan 8.210 nan 0.000 0.405 73 F N 1.387 121.428 119.950 0.152 0.000 2.069 73 F HA -0.253 4.275 4.527 0.001 0.000 0.298 73 F C 2.361 178.159 175.800 -0.004 0.000 1.113 73 F CA 1.722 59.746 58.000 0.040 0.000 1.214 73 F CB -0.101 38.733 39.000 -0.275 0.000 0.978 73 F HN -0.102 nan 8.300 nan 0.000 0.474 74 I N -0.541 120.088 120.570 0.098 0.000 2.439 74 I HA -0.226 3.945 4.170 0.001 0.000 0.251 74 I C 2.652 178.686 176.117 -0.139 0.000 1.139 74 I CA 1.482 62.751 61.300 -0.050 0.000 1.438 74 I CB -1.465 36.602 38.000 0.111 0.000 1.085 74 I HN 0.259 nan 8.210 nan 0.000 0.427 75 S N 0.919 116.560 115.700 -0.099 0.000 2.368 75 S HA -0.215 4.256 4.470 0.001 0.000 0.225 75 S C 1.913 176.517 174.600 0.007 0.000 1.030 75 S CA 1.700 59.891 58.200 -0.016 0.000 0.999 75 S CB -0.372 62.831 63.200 0.006 0.000 0.844 75 S HN 0.485 nan 8.310 nan 0.000 0.459 76 N N 0.370 119.072 118.700 0.004 0.000 2.120 76 N HA -0.134 4.607 4.740 0.001 0.000 0.188 76 N C 1.946 177.264 175.510 -0.321 0.000 1.024 76 N CA 1.501 54.439 53.050 -0.186 0.000 0.852 76 N CB -0.285 38.161 38.487 -0.068 0.000 1.003 76 N HN 0.391 nan 8.380 nan 0.000 0.424 77 L N 1.878 122.835 121.223 -0.443 0.000 2.083 77 L HA -0.070 4.271 4.340 0.001 0.000 0.209 77 L C 2.110 178.736 176.870 -0.406 0.000 1.083 77 L CA 1.592 56.136 54.840 -0.493 0.000 0.752 77 L CB -0.364 41.341 42.059 -0.590 0.000 0.899 77 L HN 0.033 nan 8.230 nan 0.000 0.433 78 K N -1.872 118.363 120.400 -0.274 0.000 2.097 78 K HA -0.210 4.111 4.320 0.001 0.000 0.205 78 K C 2.088 178.594 176.600 -0.157 0.000 1.050 78 K CA 1.572 57.746 56.287 -0.187 0.000 0.938 78 K CB -0.367 32.075 32.500 -0.096 0.000 0.718 78 K HN 0.320 nan 8.250 nan 0.000 0.442 79 Y N 2.309 122.399 120.300 -0.351 0.000 2.200 79 Y HA -0.192 4.358 4.550 0.001 0.000 0.290 79 Y C 2.030 177.666 175.900 -0.441 0.000 1.137 79 Y CA 1.446 59.304 58.100 -0.404 0.000 1.163 79 Y CB -0.125 37.983 38.460 -0.586 0.000 0.988 79 Y HN 0.073 nan 8.280 nan 0.000 0.518 80 Q N -0.983 118.504 119.800 -0.523 0.000 2.096 80 Q HA -0.182 4.159 4.340 0.001 0.000 0.204 80 Q C 2.095 177.804 176.000 -0.484 0.000 0.982 80 Q CA 2.302 57.769 55.803 -0.559 0.000 0.850 80 Q CB -0.334 28.132 28.738 -0.453 0.000 0.901 80 Q HN 0.403 nan 8.270 nan 0.000 0.422 81 T N 1.480 115.655 114.554 -0.631 0.000 2.746 81 T HA -0.143 4.208 4.350 0.001 0.000 0.267 81 T C 1.768 176.439 174.700 -0.049 0.000 1.039 81 T CA 1.098 63.012 62.100 -0.310 0.000 1.142 81 T CB -0.245 68.518 68.868 -0.175 0.000 0.866 81 T HN 0.173 nan 8.240 nan 0.000 0.444 82 L N 0.887 122.038 121.223 -0.121 0.000 2.017 82 L HA 0.039 4.380 4.340 0.001 0.000 0.208 82 L C 2.150 178.969 176.870 -0.085 0.000 1.073 82 L CA 1.601 56.396 54.840 -0.074 0.000 0.745 82 L CB -0.610 41.400 42.059 -0.081 0.000 0.894 82 L HN 0.225 nan 8.230 nan 0.000 0.432 83 L N -0.619 120.473 121.223 -0.218 0.000 2.017 83 L HA -0.193 4.147 4.340 0.001 0.000 0.208 83 L C 2.156 179.131 176.870 0.175 0.000 1.073 83 L CA 1.401 56.176 54.840 -0.109 0.000 0.745 83 L CB -0.821 41.000 42.059 -0.397 0.000 0.894 83 L HN 0.296 nan 8.230 nan 0.000 0.432 84 D N -0.722 119.866 120.400 0.313 0.000 2.269 84 D HA -0.083 4.558 4.640 0.001 0.000 0.208 84 D C 2.364 178.754 176.300 0.151 0.000 0.963 84 D CA 0.708 54.903 54.000 0.324 0.000 0.864 84 D CB 0.244 41.359 40.800 0.524 0.000 0.936 84 D HN 0.134 nan 8.370 nan 0.000 0.505 85 S N 0.342 116.110 115.700 0.114 0.000 2.356 85 S HA -0.069 4.401 4.470 0.001 0.000 0.223 85 S C 2.148 176.737 174.600 -0.018 0.000 1.032 85 S CA 0.499 58.721 58.200 0.038 0.000 1.005 85 S CB 0.012 63.232 63.200 0.032 0.000 0.867 85 S HN 0.283 nan 8.310 nan 0.000 0.449 86 I N 1.420 121.986 120.570 -0.007 0.000 2.252 86 I HA -0.161 4.010 4.170 0.001 0.000 0.245 86 I C 2.430 178.475 176.117 -0.120 0.000 1.102 86 I CA 0.983 62.253 61.300 -0.050 0.000 1.385 86 I CB -0.250 37.767 38.000 0.027 0.000 1.064 86 I HN 0.239 nan 8.210 nan 0.000 0.414 87 Q N 0.408 120.181 119.800 -0.044 0.000 2.378 87 Q HA -0.023 4.318 4.340 0.001 0.000 0.205 87 Q C 2.208 178.049 176.000 -0.265 0.000 0.954 87 Q CA 1.160 56.885 55.803 -0.130 0.000 0.901 87 Q CB -0.203 28.554 28.738 0.032 0.000 0.981 87 Q HN 0.587 nan 8.270 nan 0.000 0.483 88 G N 1.691 110.377 108.800 -0.191 0.000 2.403 88 G HA2 -0.234 3.726 3.960 0.001 0.000 0.216 88 G HA3 -0.234 3.726 3.960 0.001 0.000 0.216 88 G C 1.570 176.315 174.900 -0.258 0.000 1.154 88 G CA 0.613 45.576 45.100 -0.227 0.000 0.784 88 G HN 0.397 nan 8.290 nan 0.000 0.538 89 R N -0.421 119.930 120.500 -0.249 0.000 2.175 89 R HA 0.266 4.607 4.340 0.001 0.000 0.202 89 R C 2.254 178.341 176.300 -0.355 0.000 1.018 89 R CA 1.088 57.035 56.100 -0.255 0.000 1.029 89 R CB -0.402 29.780 30.300 -0.198 0.000 0.959 89 R HN 0.131 nan 8.270 nan 0.000 0.480 90 S N 2.003 117.406 115.700 -0.495 0.000 2.368 90 S HA 0.035 4.506 4.470 0.001 0.000 0.224 90 S C -1.024 173.175 174.600 -0.668 0.000 1.029 90 S CA 0.907 58.638 58.200 -0.782 0.000 0.988 90 S CB -0.693 61.576 63.200 -1.551 0.000 0.838 90 S HN 0.253 nan 8.310 nan 0.000 0.462 91 P HA -0.032 nan 4.420 nan 0.000 0.216 91 P C 1.078 178.181 177.300 -0.328 0.000 1.150 91 P CA 0.946 63.741 63.100 -0.509 0.000 0.837 91 P CB -0.066 31.023 31.700 -1.018 0.000 0.786 92 N N -0.913 117.591 118.700 -0.326 0.000 2.106 92 N HA -0.081 4.660 4.740 0.001 0.000 0.188 92 N C 1.712 177.122 175.510 -0.168 0.000 1.029 92 N CA 1.046 53.969 53.050 -0.211 0.000 0.848 92 N CB -1.042 37.332 38.487 -0.188 0.000 1.007 92 N HN -0.013 nan 8.380 nan 0.000 0.423 93 V N 1.050 120.845 119.914 -0.198 0.000 2.548 93 V HA -0.036 4.084 4.120 0.001 0.000 0.249 93 V C 2.159 178.185 176.094 -0.113 0.000 1.055 93 V CA 1.607 63.815 62.300 -0.154 0.000 1.065 93 V CB -0.553 31.173 31.823 -0.162 0.000 0.681 93 V HN 0.284 nan 8.190 nan 0.000 0.462 94 A N -0.745 122.006 122.820 -0.116 0.000 1.943 94 A HA 0.163 4.484 4.320 0.001 0.000 0.213 94 A C 2.047 179.648 177.584 0.028 0.000 1.181 94 A CA 0.856 52.891 52.037 -0.003 0.000 0.653 94 A CB -0.090 18.984 19.000 0.124 0.000 0.833 94 A HN 0.464 nan 8.150 nan 0.000 0.451 95 L N -0.900 120.334 121.223 0.018 0.000 2.316 95 L HA 0.145 4.486 4.340 0.001 0.000 0.207 95 L C 2.227 179.152 176.870 0.091 0.000 1.070 95 L CA 0.177 55.075 54.840 0.095 0.000 0.820 95 L CB -0.503 41.658 42.059 0.170 0.000 0.992 95 L HN 0.244 nan 8.230 nan 0.000 0.466 96 L N 0.718 121.950 121.223 0.015 0.000 2.081 96 L HA -0.179 4.162 4.340 0.001 0.000 0.212 96 L C -0.337 176.550 176.870 0.029 0.000 1.080 96 L CA 1.531 56.382 54.840 0.017 0.000 0.754 96 L CB -1.666 40.379 42.059 -0.025 0.000 0.893 96 L HN 0.250 nan 8.230 nan 0.000 0.433 97 P HA -0.083 nan 4.420 nan 0.000 0.230 97 P C 1.354 178.804 177.300 0.252 0.000 1.158 97 P CA 1.128 64.163 63.100 -0.109 0.000 0.769 97 P CB 0.163 31.767 31.700 -0.161 0.000 0.807 98 L N -2.296 119.039 121.223 0.187 0.000 2.693 98 L HA 0.240 4.581 4.340 0.001 0.000 0.235 98 L C 0.821 177.775 176.870 0.141 0.000 1.127 98 L CA -0.234 54.694 54.840 0.146 0.000 0.914 98 L CB 0.196 42.191 42.059 -0.107 0.000 1.193 98 L HN -0.124 nan 8.230 nan 0.000 0.502 99 I N -0.004 120.643 120.570 0.129 0.000 2.428 99 I HA 0.025 4.196 4.170 0.001 0.000 0.289 99 I C 0.943 177.050 176.117 -0.016 0.000 1.019 99 I CA 0.264 61.533 61.300 -0.052 0.000 1.351 99 I CB 1.581 39.527 38.000 -0.091 0.000 1.412 99 I HN 0.072 nan 8.210 nan 0.000 0.513 100 S N 5.709 121.358 115.700 -0.085 0.000 2.701 100 S HA 0.370 4.841 4.470 0.001 0.000 0.242 100 S C 0.028 174.596 174.600 -0.053 0.000 1.025 100 S CA -0.512 57.673 58.200 -0.025 0.000 1.016 100 S CB -0.347 62.879 63.200 0.044 0.000 0.977 100 S HN 0.539 nan 8.310 nan 0.000 0.546 101 I N -1.846 118.671 120.570 -0.088 0.000 2.608 101 I HA 0.549 4.719 4.170 0.001 0.000 0.295 101 I C -2.316 173.766 176.117 -0.059 0.000 1.049 101 I CA -2.876 58.387 61.300 -0.062 0.000 1.063 101 I CB 2.250 40.233 38.000 -0.027 0.000 1.248 101 I HN -0.283 nan 8.210 nan 0.000 0.424 102 P HA -0.217 nan 4.420 nan 0.000 0.217 102 P C 1.090 178.406 177.300 0.026 0.000 1.150 102 P CA 1.622 64.682 63.100 -0.066 0.000 0.832 102 P CB 0.066 31.657 31.700 -0.181 0.000 0.787 103 E N 0.298 120.544 120.200 0.076 0.000 2.150 103 E HA -0.156 4.195 4.350 0.001 0.000 0.193 103 E C 2.084 178.820 176.600 0.227 0.000 0.985 103 E CA 0.851 57.390 56.400 0.232 0.000 0.814 103 E CB -1.292 28.574 29.700 0.278 0.000 0.752 103 E HN 0.196 nan 8.360 nan 0.000 0.466 104 L N 1.611 122.846 121.223 0.020 0.000 2.131 104 L HA -0.012 4.329 4.340 0.001 0.000 0.206 104 L C 2.428 179.287 176.870 -0.019 0.000 1.087 104 L CA 1.829 56.541 54.840 -0.213 0.000 0.767 104 L CB -0.475 41.265 42.059 -0.531 0.000 0.917 104 L HN 0.144 nan 8.230 nan 0.000 0.441 105 E N -1.149 119.053 120.200 0.004 0.000 2.051 105 E HA -0.213 4.137 4.350 0.001 0.000 0.192 105 E C 1.746 178.408 176.600 0.103 0.000 0.991 105 E CA 1.820 58.244 56.400 0.040 0.000 0.799 105 E CB -0.020 29.701 29.700 0.035 0.000 0.748 105 E HN 0.509 nan 8.360 nan 0.000 0.449 106 T N 0.821 115.489 114.554 0.190 0.000 2.904 106 T HA -0.141 4.210 4.350 0.001 0.000 0.267 106 T C 1.160 176.007 174.700 0.246 0.000 1.059 106 T CA 0.899 63.138 62.100 0.232 0.000 1.137 106 T CB -0.375 68.733 68.868 0.399 0.000 0.879 106 T HN 0.443 nan 8.240 nan 0.000 0.467 107 W N 1.715 123.105 121.300 0.150 0.000 2.355 107 W HA -0.183 4.478 4.660 0.002 0.000 0.309 107 W C 1.689 178.362 176.519 0.257 0.000 1.206 107 W CA 0.627 58.087 57.345 0.190 0.000 1.284 107 W CB -0.414 29.168 29.460 0.203 0.000 1.145 107 W HN 0.022 nan 8.180 nan 0.000 0.502 108 V N 1.691 121.569 119.914 -0.061 0.000 2.332 108 V HA -0.313 3.808 4.120 0.001 0.000 0.248 108 V C 2.229 178.205 176.094 -0.196 0.000 1.055 108 V CA 2.399 64.635 62.300 -0.106 0.000 1.038 108 V CB -0.904 30.924 31.823 0.009 0.000 0.651 108 V HN 0.189 nan 8.190 nan 0.000 0.450 109 E N -0.393 119.747 120.200 -0.100 0.000 2.150 109 E HA -0.163 4.188 4.350 0.001 0.000 0.193 109 E C 2.242 178.800 176.600 -0.071 0.000 0.985 109 E CA 1.643 57.990 56.400 -0.089 0.000 0.814 109 E CB -0.227 29.453 29.700 -0.033 0.000 0.752 109 E HN 0.590 nan 8.360 nan 0.000 0.466 110 T N 0.587 115.096 114.554 -0.076 0.000 2.812 110 T HA -0.139 4.212 4.350 0.001 0.000 0.264 110 T C 1.215 175.874 174.700 -0.069 0.000 1.042 110 T CA 0.919 63.021 62.100 0.003 0.000 1.140 110 T CB -0.259 68.666 68.868 0.096 0.000 0.870 110 T HN 0.363 nan 8.240 nan 0.000 0.445 111 W N 2.797 123.648 121.300 -0.748 0.000 2.354 111 W HA -0.009 4.652 4.660 0.002 0.000 0.315 111 W C 2.515 178.712 176.519 -0.535 0.000 1.206 111 W CA 0.875 57.678 57.345 -0.904 0.000 1.290 111 W CB -1.174 27.479 29.460 -1.345 0.000 1.152 111 W HN 0.240 nan 8.180 nan 0.000 0.489 112 A N 0.051 122.593 122.820 -0.464 0.000 1.902 112 A HA -0.201 4.119 4.320 0.001 0.000 0.217 112 A C 2.093 179.529 177.584 -0.247 0.000 1.181 112 A CA 1.715 53.468 52.037 -0.474 0.000 0.623 112 A CB -1.604 17.145 19.000 -0.418 0.000 0.818 112 A HN 0.455 nan 8.150 nan 0.000 0.443 113 F N 2.211 122.023 119.950 -0.229 0.000 2.134 113 F HA -0.198 4.330 4.527 0.001 0.000 0.299 113 F C 2.643 178.351 175.800 -0.153 0.000 1.097 113 F CA 1.972 59.878 58.000 -0.157 0.000 1.264 113 F CB -0.541 38.398 39.000 -0.103 0.000 1.001 113 F HN 0.306 nan 8.300 nan 0.000 0.479 114 S N -0.373 115.118 115.700 -0.350 0.000 2.419 114 S HA -0.167 4.304 4.470 0.001 0.000 0.233 114 S C 1.741 175.931 174.600 -0.682 0.000 1.016 114 S CA 1.173 59.110 58.200 -0.440 0.000 0.974 114 S CB -0.632 62.605 63.200 0.061 0.000 0.786 114 S HN 0.533 nan 8.310 nan 0.000 0.492 115 E N 1.663 121.549 120.200 -0.523 0.000 2.152 115 E HA -0.071 4.280 4.350 0.001 0.000 0.192 115 E C 2.458 178.832 176.600 -0.376 0.000 0.983 115 E CA 1.543 57.645 56.400 -0.498 0.000 0.818 115 E CB -0.896 28.645 29.700 -0.264 0.000 0.758 115 E HN 0.924 nan 8.360 nan 0.000 0.467 116 T N -0.235 114.081 114.554 -0.397 0.000 2.915 116 T HA -0.081 4.270 4.350 0.001 0.000 0.269 116 T C 1.914 176.396 174.700 -0.365 0.000 1.071 116 T CA 0.517 62.431 62.100 -0.309 0.000 1.132 116 T CB -0.099 68.617 68.868 -0.254 0.000 0.878 116 T HN -0.050 nan 8.240 nan 0.000 0.479 117 I N 1.784 122.012 120.570 -0.571 0.000 2.315 117 I HA -0.084 4.087 4.170 0.001 0.000 0.248 117 I C 2.450 178.317 176.117 -0.417 0.000 1.117 117 I CA 1.255 62.195 61.300 -0.600 0.000 1.404 117 I CB -1.521 35.941 38.000 -0.897 0.000 1.071 117 I HN 0.491 nan 8.210 nan 0.000 0.419 118 H N 0.281 119.113 119.070 -0.398 0.000 2.319 118 H HA -0.118 4.439 4.556 0.001 0.000 0.299 118 H C 2.506 177.520 175.328 -0.524 0.000 1.092 118 H CA 1.402 57.235 56.048 -0.359 0.000 1.302 118 H CB 0.066 29.741 29.762 -0.145 0.000 1.373 118 H HN 0.236 nan 8.280 nan 0.000 0.497 119 S N 0.443 116.099 115.700 -0.073 0.000 2.370 119 S HA -0.216 4.255 4.470 0.001 0.000 0.226 119 S C 2.061 176.667 174.600 0.010 0.000 1.033 119 S CA 1.343 59.590 58.200 0.078 0.000 1.011 119 S CB -0.241 63.005 63.200 0.076 0.000 0.852 119 S HN 0.387 nan 8.310 nan 0.000 0.457 120 R N 1.415 121.859 120.500 -0.093 0.000 2.091 120 R HA -0.134 4.207 4.340 0.001 0.000 0.238 120 R C 2.429 178.715 176.300 -0.023 0.000 1.136 120 R CA 1.869 57.929 56.100 -0.068 0.000 0.959 120 R CB -0.463 29.747 30.300 -0.149 0.000 0.856 120 R HN 0.524 nan 8.270 nan 0.000 0.437 121 S N -0.593 115.037 115.700 -0.117 0.000 2.402 121 S HA -0.152 4.319 4.470 0.001 0.000 0.229 121 S C 1.762 176.419 174.600 0.094 0.000 1.021 121 S CA 0.817 59.024 58.200 0.012 0.000 0.974 121 S CB -0.503 62.746 63.200 0.081 0.000 0.800 121 S HN 0.461 nan 8.310 nan 0.000 0.484 122 Y N 2.417 122.836 120.300 0.198 0.000 2.242 122 Y HA 0.036 4.586 4.550 0.001 0.000 0.291 122 Y C 3.077 179.103 175.900 0.209 0.000 1.137 122 Y CA 0.874 59.078 58.100 0.173 0.000 1.181 122 Y CB -1.561 36.998 38.460 0.166 0.000 0.989 122 Y HN 0.254 nan 8.280 nan 0.000 0.527 123 T N -1.137 113.664 114.554 0.411 0.000 2.746 123 T HA -0.245 4.106 4.350 0.001 0.000 0.267 123 T C 1.670 176.549 174.700 0.299 0.000 1.039 123 T CA 1.933 64.288 62.100 0.425 0.000 1.142 123 T CB -0.451 68.596 68.868 0.299 0.000 0.866 123 T HN 0.457 nan 8.240 nan 0.000 0.444 124 H N 0.873 120.026 119.070 0.138 0.000 2.352 124 H HA 0.032 4.589 4.556 0.001 0.000 0.299 124 H C 1.975 177.355 175.328 0.087 0.000 1.097 124 H CA 1.454 57.560 56.048 0.096 0.000 1.311 124 H CB -0.532 29.278 29.762 0.080 0.000 1.377 124 H HN 0.356 nan 8.280 nan 0.000 0.504 125 I N -0.384 120.239 120.570 0.089 0.000 2.142 125 I HA -0.243 3.927 4.170 0.001 0.000 0.240 125 I C 2.354 178.442 176.117 -0.050 0.000 1.078 125 I CA 1.397 62.690 61.300 -0.011 0.000 1.343 125 I CB -0.261 37.810 38.000 0.118 0.000 1.046 125 I HN 0.242 nan 8.210 nan 0.000 0.405 126 I N 0.210 120.773 120.570 -0.011 0.000 2.208 126 I HA -0.294 3.877 4.170 0.001 0.000 0.245 126 I C 2.649 178.717 176.117 -0.081 0.000 1.097 126 I CA 1.290 62.523 61.300 -0.112 0.000 1.363 126 I CB -0.411 37.442 38.000 -0.245 0.000 1.051 126 I HN 0.166 nan 8.210 nan 0.000 0.413 127 R N 0.588 121.090 120.500 0.003 0.000 2.193 127 R HA -0.129 4.212 4.340 0.001 0.000 0.229 127 R C 1.238 177.517 176.300 -0.035 0.000 1.110 127 R CA 1.213 57.324 56.100 0.018 0.000 0.988 127 R CB -0.546 29.804 30.300 0.083 0.000 0.871 127 R HN 0.455 nan 8.270 nan 0.000 0.458 128 N N 0.030 118.673 118.700 -0.094 0.000 2.280 128 N HA 0.063 4.804 4.740 0.001 0.000 0.192 128 N C 1.376 176.812 175.510 -0.123 0.000 1.109 128 N CA 0.122 53.103 53.050 -0.116 0.000 0.855 128 N CB 0.499 38.870 38.487 -0.193 0.000 0.974 128 N HN 0.320 nan 8.380 nan 0.000 0.482 129 I N -4.878 115.601 120.570 -0.152 0.000 4.456 129 I HA 0.331 4.501 4.170 0.001 0.000 0.329 129 I C -0.330 175.684 176.117 -0.171 0.000 1.313 129 I CA -0.061 61.114 61.300 -0.208 0.000 1.205 129 I CB 0.512 38.270 38.000 -0.404 0.000 1.179 129 I HN -0.302 nan 8.210 nan 0.000 0.419 130 V N 1.738 121.575 119.914 -0.128 0.000 2.864 130 V HA 0.308 4.429 4.120 0.001 0.000 0.314 130 V C 0.478 176.559 176.094 -0.021 0.000 1.073 130 V CA -0.435 61.830 62.300 -0.058 0.000 0.956 130 V CB 1.815 33.589 31.823 -0.082 0.000 1.023 130 V HN 0.162 nan 8.190 nan 0.000 0.435 131 N N 0.814 119.517 118.700 0.006 0.000 2.216 131 N HA -0.073 4.668 4.740 0.001 0.000 0.183 131 N C -0.041 175.480 175.510 0.018 0.000 1.017 131 N CA 0.864 53.921 53.050 0.012 0.000 0.861 131 N CB 0.239 38.737 38.487 0.019 0.000 0.986 131 N HN 0.687 nan 8.380 nan 0.000 0.428 132 D N -0.500 119.911 120.400 0.019 0.000 2.446 132 D HA 0.223 4.864 4.640 0.001 0.000 0.251 132 D C -2.085 174.232 176.300 0.029 0.000 1.137 132 D CA -2.437 51.582 54.000 0.032 0.000 0.890 132 D CB 1.426 42.247 40.800 0.036 0.000 1.071 132 D HN -0.130 nan 8.370 nan 0.000 0.528 133 P HA -0.113 nan 4.420 nan 0.000 0.217 133 P C 1.260 178.626 177.300 0.110 0.000 1.148 133 P CA 0.785 63.909 63.100 0.040 0.000 0.828 133 P CB 0.378 32.199 31.700 0.202 0.000 0.783 134 S N -0.873 114.929 115.700 0.172 0.000 2.419 134 S HA -0.123 4.348 4.470 0.001 0.000 0.235 134 S C 1.920 176.585 174.600 0.108 0.000 1.019 134 S CA 1.070 59.381 58.200 0.185 0.000 0.982 134 S CB -1.131 62.142 63.200 0.123 0.000 0.789 134 S HN -0.002 nan 8.310 nan 0.000 0.490 135 V N 1.179 121.123 119.914 0.050 0.000 2.332 135 V HA -0.161 3.960 4.120 0.001 0.000 0.248 135 V C 2.254 178.348 176.094 0.001 0.000 1.055 135 V CA 1.590 63.908 62.300 0.029 0.000 1.038 135 V CB -0.743 31.093 31.823 0.021 0.000 0.651 135 V HN 0.370 nan 8.190 nan 0.000 0.450 136 V N -1.055 118.811 119.914 -0.081 0.000 2.323 136 V HA -0.156 3.965 4.120 0.001 0.000 0.244 136 V C 2.183 178.196 176.094 -0.134 0.000 1.041 136 V CA 1.849 64.044 62.300 -0.174 0.000 1.025 136 V CB -0.723 30.876 31.823 -0.373 0.000 0.656 136 V HN 0.421 nan 8.190 nan 0.000 0.451 137 F N 0.583 120.540 119.950 0.011 0.000 2.234 137 F HA -0.105 4.422 4.527 0.001 0.000 0.299 137 F C 2.163 177.970 175.800 0.012 0.000 1.087 137 F CA 1.252 59.258 58.000 0.010 0.000 1.340 137 F CB -0.584 38.425 39.000 0.015 0.000 1.031 137 F HN 0.208 nan 8.300 nan 0.000 0.500 138 D N -0.570 119.947 120.400 0.195 0.000 2.363 138 D HA -0.117 4.524 4.640 0.001 0.000 0.220 138 D C 1.272 177.621 176.300 0.082 0.000 0.994 138 D CA 0.849 54.920 54.000 0.118 0.000 0.890 138 D CB -0.209 40.645 40.800 0.092 0.000 0.906 138 D HN 0.348 nan 8.370 nan 0.000 0.530 139 D N -0.453 119.990 120.400 0.071 0.000 2.349 139 D HA 0.094 4.735 4.640 0.001 0.000 0.214 139 D C 1.873 178.205 176.300 0.053 0.000 1.063 139 D CA 0.058 54.091 54.000 0.055 0.000 0.847 139 D CB 0.257 41.085 40.800 0.046 0.000 0.933 139 D HN 0.069 nan 8.370 nan 0.000 0.513 140 I N -0.527 120.082 120.570 0.065 0.000 2.333 140 I HA -0.147 4.024 4.170 0.001 0.000 0.246 140 I C 2.079 178.229 176.117 0.055 0.000 1.106 140 I CA 0.415 61.750 61.300 0.059 0.000 1.411 140 I CB 0.043 38.091 38.000 0.080 0.000 1.082 140 I HN -0.045 nan 8.210 nan 0.000 0.420 141 V N 0.650 120.598 119.914 0.057 0.000 2.343 141 V HA -0.234 3.887 4.120 0.001 0.000 0.247 141 V C 2.135 178.251 176.094 0.037 0.000 1.051 141 V CA 2.455 64.781 62.300 0.044 0.000 1.036 141 V CB -1.021 30.826 31.823 0.040 0.000 0.654 141 V HN 0.643 nan 8.190 nan 0.000 0.451 142 T N -3.446 111.131 114.554 0.037 0.000 3.129 142 T HA 0.129 4.480 4.350 0.001 0.000 0.267 142 T C 0.633 175.351 174.700 0.031 0.000 1.018 142 T CA -0.315 61.803 62.100 0.031 0.000 0.903 142 T CB -0.478 68.407 68.868 0.029 0.000 1.067 142 T HN 0.335 nan 8.240 nan 0.000 0.549 143 N N 2.657 121.380 118.700 0.039 0.000 2.434 143 N HA -0.039 4.702 4.740 0.001 0.000 0.268 143 N C 1.063 176.589 175.510 0.026 0.000 1.256 143 N CA 0.287 53.362 53.050 0.042 0.000 0.914 143 N CB 1.069 39.589 38.487 0.055 0.000 1.088 143 N HN 0.622 nan 8.380 nan 0.000 0.478 144 E N 3.128 123.334 120.200 0.010 0.000 2.070 144 E HA -0.255 4.096 4.350 0.001 0.000 0.197 144 E C 0.771 177.346 176.600 -0.043 0.000 1.004 144 E CA 1.326 57.713 56.400 -0.021 0.000 0.805 144 E CB 0.215 29.889 29.700 -0.044 0.000 0.744 144 E HN 0.621 nan 8.360 nan 0.000 0.451 145 Q N -0.094 119.671 119.800 -0.058 0.000 2.230 145 Q HA -0.065 4.276 4.340 0.001 0.000 0.202 145 Q C 2.262 178.281 176.000 0.032 0.000 0.963 145 Q CA 0.566 56.332 55.803 -0.062 0.000 0.866 145 Q CB 0.069 28.740 28.738 -0.113 0.000 0.931 145 Q HN 0.457 nan 8.270 nan 0.000 0.452 146 I N 0.828 121.422 120.570 0.041 0.000 2.233 146 I HA -0.223 3.948 4.170 0.001 0.000 0.243 146 I C 2.258 178.398 176.117 0.038 0.000 1.093 146 I CA 1.149 62.467 61.300 0.030 0.000 1.380 146 I CB -0.980 37.058 38.000 0.063 0.000 1.067 146 I HN 0.275 nan 8.210 nan 0.000 0.413 147 Q N 0.762 120.582 119.800 0.034 0.000 2.112 147 Q HA -0.233 4.108 4.340 0.001 0.000 0.206 147 Q C 2.239 178.254 176.000 0.026 0.000 0.987 147 Q CA 1.605 57.428 55.803 0.033 0.000 0.858 147 Q CB -0.150 28.601 28.738 0.020 0.000 0.905 147 Q HN 0.487 nan 8.270 nan 0.000 0.420 148 K N 0.438 120.842 120.400 0.007 0.000 2.026 148 K HA -0.179 4.142 4.320 0.001 0.000 0.208 148 K C 2.167 178.772 176.600 0.009 0.000 1.048 148 K CA 1.235 57.524 56.287 0.003 0.000 0.929 148 K CB -0.195 32.294 32.500 -0.018 0.000 0.713 148 K HN 0.076 nan 8.250 nan 0.000 0.439 149 R N 0.723 121.213 120.500 -0.018 0.000 2.115 149 R HA -0.073 4.268 4.340 0.001 0.000 0.230 149 R C 1.604 177.920 176.300 0.026 0.000 1.111 149 R CA 1.434 57.486 56.100 -0.080 0.000 0.976 149 R CB -0.034 30.030 30.300 -0.393 0.000 0.870 149 R HN 0.144 nan 8.270 nan 0.000 0.445 150 A N 0.441 123.329 122.820 0.114 0.000 2.345 150 A HA 0.111 4.431 4.320 0.001 0.000 0.225 150 A C -0.046 177.596 177.584 0.097 0.000 1.243 150 A CA -0.405 51.733 52.037 0.169 0.000 0.875 150 A CB -0.014 19.106 19.000 0.201 0.000 0.929 150 A HN 0.263 nan 8.150 nan 0.000 0.502 151 E N 0.128 120.369 120.200 0.069 0.000 2.529 151 E HA 0.219 4.569 4.350 0.001 0.000 0.259 151 E C 1.277 177.918 176.600 0.069 0.000 0.966 151 E CA 1.420 57.853 56.400 0.055 0.000 0.937 151 E CB 0.290 30.011 29.700 0.036 0.000 0.923 151 E HN 0.752 nan 8.360 nan 0.000 0.468 152 G N 4.270 113.107 108.800 0.062 0.000 2.234 152 G HA2 -0.299 3.662 3.960 0.001 0.000 0.235 152 G HA3 -0.299 3.662 3.960 0.001 0.000 0.235 152 G C 1.112 176.118 174.900 0.178 0.000 0.997 152 G CA 0.294 45.441 45.100 0.078 0.000 0.623 152 G HN 0.566 nan 8.290 nan 0.000 0.514 153 I N 2.072 122.734 120.570 0.153 0.000 2.163 153 I HA -0.151 4.019 4.170 0.001 0.000 0.240 153 I C 3.075 179.309 176.117 0.195 0.000 1.081 153 I CA 2.260 63.654 61.300 0.156 0.000 1.353 153 I CB -0.438 37.626 38.000 0.108 0.000 1.054 153 I HN 0.440 nan 8.210 nan 0.000 0.407 154 S N 0.469 116.271 115.700 0.169 0.000 2.399 154 S HA -0.187 4.284 4.470 0.001 0.000 0.231 154 S C 2.116 176.801 174.600 0.142 0.000 1.022 154 S CA 1.313 59.623 58.200 0.183 0.000 0.983 154 S CB -0.839 62.423 63.200 0.104 0.000 0.803 154 S HN 0.566 nan 8.310 nan 0.000 0.480 155 S N 0.639 116.377 115.700 0.064 0.000 2.383 155 S HA -0.093 4.378 4.470 0.001 0.000 0.227 155 S C 1.701 176.267 174.600 -0.058 0.000 1.026 155 S CA 0.814 58.997 58.200 -0.028 0.000 0.981 155 S CB -1.062 62.065 63.200 -0.122 0.000 0.818 155 S HN 0.560 nan 8.310 nan 0.000 0.472 156 Y N 0.731 121.017 120.300 -0.022 0.000 2.145 156 Y HA -0.040 4.511 4.550 0.001 0.000 0.286 156 Y C 2.486 178.365 175.900 -0.035 0.000 1.145 156 Y CA 1.545 59.599 58.100 -0.076 0.000 1.148 156 Y CB -0.841 37.505 38.460 -0.190 0.000 0.981 156 Y HN 0.197 nan 8.280 nan 0.000 0.507 157 Y N 0.286 120.668 120.300 0.137 0.000 2.145 157 Y HA -0.241 4.310 4.550 0.001 0.000 0.286 157 Y C 2.199 178.116 175.900 0.029 0.000 1.145 157 Y CA 1.477 59.611 58.100 0.058 0.000 1.148 157 Y CB -0.750 37.723 38.460 0.021 0.000 0.981 157 Y HN 0.132 nan 8.280 nan 0.000 0.507 158 D N -0.190 120.324 120.400 0.191 0.000 2.144 158 D HA -0.148 4.493 4.640 0.001 0.000 0.199 158 D C 1.921 178.267 176.300 0.077 0.000 0.984 158 D CA 1.459 55.518 54.000 0.097 0.000 0.834 158 D CB -0.263 40.574 40.800 0.060 0.000 0.955 158 D HN 0.483 nan 8.370 nan 0.000 0.465 159 E N -0.132 120.104 120.200 0.060 0.000 2.107 159 E HA -0.111 4.240 4.350 0.001 0.000 0.191 159 E C 2.029 178.674 176.600 0.075 0.000 0.982 159 E CA 0.175 56.603 56.400 0.046 0.000 0.809 159 E CB -0.031 29.663 29.700 -0.010 0.000 0.756 159 E HN 0.114 nan 8.360 nan 0.000 0.459 160 L N 1.158 122.437 121.223 0.093 0.000 2.046 160 L HA -0.147 4.194 4.340 0.001 0.000 0.208 160 L C 1.997 178.927 176.870 0.100 0.000 1.077 160 L CA 1.532 56.431 54.840 0.097 0.000 0.747 160 L CB -0.220 41.904 42.059 0.109 0.000 0.896 160 L HN 0.091 nan 8.230 nan 0.000 0.432 161 I N -0.354 120.275 120.570 0.098 0.000 2.179 161 I HA -0.296 3.874 4.170 0.001 0.000 0.242 161 I C 2.577 178.737 176.117 0.073 0.000 1.088 161 I CA 1.752 63.095 61.300 0.072 0.000 1.357 161 I CB -0.381 37.646 38.000 0.045 0.000 1.051 161 I HN 0.452 nan 8.210 nan 0.000 0.409 162 E N 0.972 121.221 120.200 0.082 0.000 2.077 162 E HA -0.291 4.060 4.350 0.001 0.000 0.193 162 E C 2.345 179.061 176.600 0.194 0.000 0.989 162 E CA 1.394 57.855 56.400 0.101 0.000 0.800 162 E CB -0.085 29.691 29.700 0.126 0.000 0.746 162 E HN 0.391 nan 8.360 nan 0.000 0.452 163 M N 0.112 119.826 119.600 0.190 0.000 2.229 163 M HA -0.121 4.359 4.480 0.001 0.000 0.264 163 M C 1.932 178.370 176.300 0.229 0.000 1.063 163 M CA 1.519 56.954 55.300 0.225 0.000 1.114 163 M CB 0.089 32.762 32.600 0.122 0.000 1.387 163 M HN 0.085 nan 8.290 nan 0.000 0.420 164 T N -0.140 114.515 114.554 0.168 0.000 2.821 164 T HA -0.086 4.264 4.350 0.001 0.000 0.267 164 T C 1.828 176.624 174.700 0.160 0.000 1.046 164 T CA 1.698 63.900 62.100 0.170 0.000 1.139 164 T CB -0.149 68.792 68.868 0.121 0.000 0.871 164 T HN 0.414 nan 8.240 nan 0.000 0.454 165 S N 0.290 116.061 115.700 0.117 0.000 2.368 165 S HA -0.065 4.405 4.470 0.001 0.000 0.225 165 S C 1.757 176.384 174.600 0.044 0.000 1.030 165 S CA 0.944 59.177 58.200 0.054 0.000 0.999 165 S CB -0.429 62.724 63.200 -0.078 0.000 0.844 165 S HN 0.488 nan 8.310 nan 0.000 0.459 166 Y N -0.127 120.243 120.300 0.116 0.000 2.181 166 Y HA -0.151 4.400 4.550 0.001 0.000 0.288 166 Y C 2.110 178.098 175.900 0.147 0.000 1.146 166 Y CA 1.004 59.165 58.100 0.102 0.000 1.164 166 Y CB -0.564 37.959 38.460 0.105 0.000 0.982 166 Y HN 0.426 nan 8.280 nan 0.000 0.515 167 W N 0.239 121.623 121.300 0.140 0.000 2.379 167 W HA -0.183 4.477 4.660 0.001 0.000 0.307 167 W C 2.270 178.844 176.519 0.091 0.000 1.200 167 W CA 2.295 59.685 57.345 0.076 0.000 1.297 167 W CB -0.886 28.577 29.460 0.004 0.000 1.140 167 W HN 0.195 nan 8.180 nan 0.000 0.507 168 H N -1.052 118.032 119.070 0.024 0.000 2.389 168 H HA -0.149 4.408 4.556 0.001 0.000 0.299 168 H C 1.946 177.193 175.328 -0.135 0.000 1.081 168 H CA 1.514 57.458 56.048 -0.173 0.000 1.345 168 H CB 0.003 29.768 29.762 0.005 0.000 1.393 168 H HN 0.074 nan 8.280 nan 0.000 0.520 169 L N -0.714 120.543 121.223 0.057 0.000 2.127 169 L HA -0.083 4.258 4.340 0.001 0.000 0.203 169 L C 1.483 178.318 176.870 -0.059 0.000 1.080 169 L CA 1.092 55.927 54.840 -0.009 0.000 0.768 169 L CB -0.051 41.991 42.059 -0.027 0.000 0.924 169 L HN 0.241 nan 8.230 nan 0.000 0.444 170 L N -1.919 119.259 121.223 -0.076 0.000 2.642 170 L HA 0.482 4.823 4.340 0.001 0.000 0.233 170 L C 1.008 177.807 176.870 -0.119 0.000 1.077 170 L CA 0.658 55.360 54.840 -0.230 0.000 0.879 170 L CB -0.566 41.175 42.059 -0.530 0.000 1.151 170 L HN 0.292 nan 8.230 nan 0.000 0.495 171 G N 0.524 109.309 108.800 -0.025 0.000 2.828 171 G HA2 -0.252 3.708 3.960 0.001 0.000 0.463 171 G HA3 -0.252 3.708 3.960 0.001 0.000 0.463 171 G C -0.188 174.905 174.900 0.322 0.000 1.394 171 G CA -0.159 44.968 45.100 0.045 0.000 0.862 171 G HN 0.278 nan 8.290 nan 0.000 0.540 172 E N -0.023 120.371 120.200 0.323 0.000 2.398 172 E HA 0.546 4.897 4.350 0.001 0.000 0.263 172 E C 0.944 177.661 176.600 0.196 0.000 1.046 172 E CA 1.576 58.151 56.400 0.291 0.000 0.908 172 E CB 0.512 30.342 29.700 0.217 0.000 0.963 172 E HN 2.309 nan 8.360 nan 0.000 0.431 173 G N 1.654 110.477 108.800 0.039 0.000 2.346 173 G HA2 0.056 4.017 3.960 0.001 0.000 0.294 173 G HA3 0.056 4.017 3.960 0.001 0.000 0.294 173 G C -1.078 173.541 174.900 -0.469 0.000 1.294 173 G CA -0.407 44.559 45.100 -0.225 0.000 0.962 173 G HN 0.558 nan 8.290 nan 0.000 0.508 174 T N 1.336 115.593 114.554 -0.495 0.000 2.770 174 T HA 0.681 5.031 4.350 0.001 0.000 0.297 174 T C -0.277 174.156 174.700 -0.445 0.000 0.997 174 T CA -0.116 61.765 62.100 -0.364 0.000 0.949 174 T CB 0.641 69.406 68.868 -0.170 0.000 0.941 174 T HN 0.591 nan 8.240 nan 0.000 0.457 175 H N 0.639 119.709 119.070 0.000 0.000 2.676 175 H HA 0.721 5.278 4.556 0.001 0.000 0.352 175 H C 0.478 175.808 175.328 0.004 0.000 1.193 175 H CA -0.936 55.119 56.048 0.012 0.000 1.243 175 H CB 1.374 31.154 29.762 0.031 0.000 1.751 175 H HN 0.583 nan 8.280 nan 0.000 0.567 176 T N -0.963 113.685 114.554 0.156 0.000 2.863 176 T HA 0.641 4.992 4.350 0.001 0.000 0.285 176 T C -1.026 173.729 174.700 0.093 0.000 1.009 176 T CA -0.847 61.306 62.100 0.088 0.000 0.989 176 T CB 1.071 69.974 68.868 0.057 0.000 1.004 176 T HN 0.299 nan 8.240 nan 0.000 0.455 177 V N 3.363 123.322 119.914 0.075 0.000 2.532 177 V HA 0.401 4.522 4.120 0.001 0.000 0.294 177 V C -0.402 175.726 176.094 0.058 0.000 1.036 177 V CA -1.136 61.212 62.300 0.080 0.000 0.876 177 V CB 1.084 32.979 31.823 0.120 0.000 1.012 177 V HN 1.060 nan 8.190 nan 0.000 0.432 178 N N 3.999 122.728 118.700 0.048 0.000 2.725 178 N HA -0.216 4.525 4.740 0.001 0.000 0.251 178 N C 1.223 176.751 175.510 0.030 0.000 1.031 178 N CA 1.643 54.715 53.050 0.037 0.000 0.720 178 N CB -0.940 37.570 38.487 0.037 0.000 0.930 178 N HN 1.603 nan 8.380 nan 0.000 0.543 179 G N -1.227 107.590 108.800 0.028 0.000 2.179 179 G HA2 -0.364 3.597 3.960 0.001 0.000 0.260 179 G HA3 -0.364 3.597 3.960 0.001 0.000 0.260 179 G C -0.035 174.876 174.900 0.018 0.000 0.977 179 G CA 0.958 46.071 45.100 0.021 0.000 0.641 179 G HN 0.789 nan 8.290 nan 0.000 0.533 180 K N 0.329 120.742 120.400 0.022 0.000 2.203 180 K HA 0.682 5.002 4.320 0.001 0.000 0.251 180 K C -0.697 175.910 176.600 0.012 0.000 0.944 180 K CA -0.730 55.565 56.287 0.013 0.000 0.829 180 K CB 1.810 34.317 32.500 0.011 0.000 1.125 180 K HN -0.017 nan 8.250 nan 0.000 0.430 181 T N 1.573 116.126 114.554 -0.002 0.000 2.869 181 T HA 0.227 4.578 4.350 0.001 0.000 0.295 181 T C -0.469 174.214 174.700 -0.030 0.000 0.987 181 T CA -0.403 61.691 62.100 -0.009 0.000 1.109 181 T CB 0.742 69.598 68.868 -0.021 0.000 0.932 181 T HN 0.364 nan 8.240 nan 0.000 0.518 182 V N 4.051 123.949 119.914 -0.026 0.000 2.443 182 V HA 0.335 4.456 4.120 0.001 0.000 0.293 182 V C 0.180 176.245 176.094 -0.048 0.000 1.021 182 V CA -0.799 61.448 62.300 -0.089 0.000 0.848 182 V CB 1.948 33.677 31.823 -0.158 0.000 0.998 182 V HN 0.943 nan 8.190 nan 0.000 0.424 183 T N 4.748 119.255 114.554 -0.078 0.000 2.767 183 T HA 0.541 4.892 4.350 0.001 0.000 0.288 183 T C -0.238 174.449 174.700 -0.021 0.000 0.963 183 T CA -0.260 61.804 62.100 -0.059 0.000 1.019 183 T CB 1.454 70.284 68.868 -0.063 0.000 0.923 183 T HN 0.331 nan 8.240 nan 0.000 0.468 184 V N 3.442 123.388 119.914 0.053 0.000 2.357 184 V HA 0.601 4.722 4.120 0.001 0.000 0.284 184 V C 0.018 176.166 176.094 0.090 0.000 1.018 184 V CA -0.649 61.728 62.300 0.128 0.000 0.841 184 V CB 1.624 33.637 31.823 0.316 0.000 0.991 184 V HN 0.888 nan 8.190 nan 0.000 0.437 185 S N 4.934 120.649 115.700 0.025 0.000 2.552 185 S HA 0.441 4.912 4.470 0.001 0.000 0.314 185 S C 0.733 175.258 174.600 -0.125 0.000 1.099 185 S CA -0.634 57.549 58.200 -0.029 0.000 1.070 185 S CB 1.404 64.572 63.200 -0.053 0.000 0.998 185 S HN 0.722 nan 8.310 nan 0.000 0.474 186 L N 4.912 126.037 121.223 -0.164 0.000 2.079 186 L HA -0.067 4.274 4.340 0.001 0.000 0.210 186 L C 2.615 179.241 176.870 -0.408 0.000 1.081 186 L CA 1.522 56.112 54.840 -0.416 0.000 0.752 186 L CB -0.353 41.526 42.059 -0.300 0.000 0.896 186 L HN 0.841 nan 8.230 nan 0.000 0.433 187 R N -0.166 120.191 120.500 -0.238 0.000 2.083 187 R HA -0.262 4.078 4.340 0.001 0.000 0.237 187 R C 2.107 178.296 176.300 -0.186 0.000 1.137 187 R CA 1.937 57.917 56.100 -0.200 0.000 0.951 187 R CB -0.089 30.138 30.300 -0.123 0.000 0.851 187 R HN 0.245 nan 8.270 nan 0.000 0.434 188 E N 0.576 120.687 120.200 -0.150 0.000 2.153 188 E HA -0.138 4.212 4.350 0.001 0.000 0.194 188 E C 1.826 178.345 176.600 -0.134 0.000 0.988 188 E CA 0.810 57.144 56.400 -0.111 0.000 0.811 188 E CB -0.174 29.479 29.700 -0.078 0.000 0.746 188 E HN 0.326 nan 8.360 nan 0.000 0.466 189 L N 0.098 121.183 121.223 -0.231 0.000 2.109 189 L HA -0.146 4.194 4.340 0.001 0.000 0.207 189 L C 1.928 178.652 176.870 -0.243 0.000 1.086 189 L CA 1.300 55.991 54.840 -0.247 0.000 0.760 189 L CB -0.141 41.654 42.059 -0.440 0.000 0.910 189 L HN 0.138 nan 8.230 nan 0.000 0.437 190 K N -0.071 120.082 120.400 -0.412 0.000 2.057 190 K HA -0.255 4.066 4.320 0.001 0.000 0.207 190 K C 2.072 178.643 176.600 -0.047 0.000 1.049 190 K CA 1.469 57.590 56.287 -0.276 0.000 0.931 190 K CB -0.101 32.190 32.500 -0.348 0.000 0.714 190 K HN 0.219 nan 8.250 nan 0.000 0.440 191 K N 1.816 122.177 120.400 -0.065 0.000 2.063 191 K HA -0.185 4.136 4.320 0.001 0.000 0.208 191 K C 1.842 178.488 176.600 0.076 0.000 1.048 191 K CA 1.570 57.866 56.287 0.014 0.000 0.928 191 K CB 0.083 32.575 32.500 -0.014 0.000 0.713 191 K HN -0.002 nan 8.250 nan 0.000 0.442 192 K N 0.493 120.917 120.400 0.040 0.000 2.057 192 K HA -0.172 4.149 4.320 0.001 0.000 0.207 192 K C 2.183 178.823 176.600 0.068 0.000 1.049 192 K CA 1.354 57.681 56.287 0.067 0.000 0.931 192 K CB -0.237 32.291 32.500 0.046 0.000 0.714 192 K HN 0.133 nan 8.250 nan 0.000 0.440 193 L N 0.312 121.571 121.223 0.060 0.000 2.017 193 L HA -0.210 4.131 4.340 0.001 0.000 0.208 193 L C 2.216 179.072 176.870 -0.024 0.000 1.073 193 L CA 1.627 56.462 54.840 -0.008 0.000 0.745 193 L CB -0.672 41.383 42.059 -0.008 0.000 0.894 193 L HN 0.145 nan 8.230 nan 0.000 0.432 194 Y N -0.338 119.926 120.300 -0.061 0.000 2.128 194 Y HA -0.273 4.278 4.550 0.001 0.000 0.284 194 Y C 2.268 178.136 175.900 -0.054 0.000 1.154 194 Y CA 2.163 60.236 58.100 -0.045 0.000 1.149 194 Y CB -0.146 38.307 38.460 -0.011 0.000 0.976 194 Y HN 0.188 nan 8.280 nan 0.000 0.505 195 L N -1.263 119.993 121.223 0.056 0.000 2.141 195 L HA -0.240 4.100 4.340 0.001 0.000 0.209 195 L C 2.812 179.509 176.870 -0.288 0.000 1.094 195 L CA 1.136 55.932 54.840 -0.074 0.000 0.763 195 L CB -0.842 41.275 42.059 0.096 0.000 0.908 195 L HN 0.470 nan 8.230 nan 0.000 0.437 196 C N 0.513 119.705 119.300 -0.181 0.000 2.432 196 C HA -0.145 4.316 4.460 0.001 0.000 0.277 196 C C 2.757 177.553 174.990 -0.323 0.000 1.249 196 C CA 0.584 59.434 59.018 -0.280 0.000 1.725 196 C CB -0.763 26.890 27.740 -0.145 0.000 2.028 196 C HN 0.425 nan 8.230 nan 0.000 0.477 197 L N 0.158 121.240 121.223 -0.236 0.000 2.083 197 L HA -0.156 4.185 4.340 0.001 0.000 0.209 197 L C 2.701 179.441 176.870 -0.218 0.000 1.083 197 L CA 1.725 56.468 54.840 -0.162 0.000 0.752 197 L CB -0.650 41.328 42.059 -0.135 0.000 0.899 197 L HN 0.345 nan 8.230 nan 0.000 0.433 198 M N -0.553 118.833 119.600 -0.357 0.000 2.159 198 M HA -0.206 4.275 4.480 0.001 0.000 0.263 198 M C 2.563 178.605 176.300 -0.430 0.000 1.063 198 M CA 1.781 56.880 55.300 -0.334 0.000 1.110 198 M CB -0.444 31.945 32.600 -0.353 0.000 1.374 198 M HN 0.159 nan 8.290 nan 0.000 0.411 199 S N -0.957 114.425 115.700 -0.530 0.000 2.368 199 S HA -0.093 4.378 4.470 0.001 0.000 0.224 199 S C 1.860 176.264 174.600 -0.325 0.000 1.029 199 S CA 1.458 59.314 58.200 -0.574 0.000 0.988 199 S CB -0.399 62.311 63.200 -0.818 0.000 0.838 199 S HN 0.350 nan 8.310 nan 0.000 0.462 200 V N 3.052 122.832 119.914 -0.224 0.000 2.407 200 V HA -0.144 3.976 4.120 0.001 0.000 0.248 200 V C 2.588 178.742 176.094 0.100 0.000 1.055 200 V CA 1.961 64.265 62.300 0.006 0.000 1.049 200 V CB -0.951 30.969 31.823 0.162 0.000 0.662 200 V HN 0.640 nan 8.190 nan 0.000 0.455 201 N N 0.687 119.411 118.700 0.042 0.000 2.120 201 N HA -0.181 4.560 4.740 0.001 0.000 0.188 201 N C 1.865 177.444 175.510 0.116 0.000 1.024 201 N CA 1.707 54.823 53.050 0.109 0.000 0.852 201 N CB 0.008 38.564 38.487 0.114 0.000 1.003 201 N HN 0.460 nan 8.380 nan 0.000 0.424 202 A N 1.674 124.464 122.820 -0.049 0.000 1.969 202 A HA -0.070 4.251 4.320 0.001 0.000 0.218 202 A C 2.341 179.954 177.584 0.049 0.000 1.169 202 A CA 0.654 52.670 52.037 -0.035 0.000 0.635 202 A CB -0.635 18.110 19.000 -0.424 0.000 0.810 202 A HN 0.432 nan 8.150 nan 0.000 0.445 203 L N -0.584 120.666 121.223 0.045 0.000 1.994 203 L HA -0.173 4.168 4.340 0.001 0.000 0.208 203 L C 2.384 179.419 176.870 0.274 0.000 1.071 203 L CA 2.075 56.983 54.840 0.114 0.000 0.745 203 L CB -0.295 41.837 42.059 0.121 0.000 0.892 203 L HN 0.473 nan 8.230 nan 0.000 0.431 204 E N -0.526 119.882 120.200 0.347 0.000 2.230 204 E HA -0.067 4.283 4.350 0.001 0.000 0.192 204 E C 1.931 178.822 176.600 0.485 0.000 0.987 204 E CA 0.779 57.463 56.400 0.473 0.000 0.841 204 E CB 0.026 30.008 29.700 0.470 0.000 0.783 204 E HN 0.628 nan 8.360 nan 0.000 0.481 205 A N 0.899 123.922 122.820 0.339 0.000 2.095 205 A HA 0.076 4.396 4.320 0.001 0.000 0.212 205 A C 1.994 179.681 177.584 0.173 0.000 1.162 205 A CA 0.323 52.500 52.037 0.233 0.000 0.753 205 A CB -0.131 18.939 19.000 0.116 0.000 0.840 205 A HN 0.326 nan 8.150 nan 0.000 0.468 206 I N -5.082 115.617 120.570 0.214 0.000 3.739 206 I HA 0.203 4.373 4.170 0.001 0.000 0.272 206 I C 2.038 178.246 176.117 0.151 0.000 1.167 206 I CA 0.002 61.395 61.300 0.156 0.000 1.386 206 I CB -0.368 37.709 38.000 0.129 0.000 1.490 206 I HN -0.017 nan 8.210 nan 0.000 0.452 207 R N 0.660 121.222 120.500 0.103 0.000 2.073 207 R HA -0.059 4.282 4.340 0.001 0.000 0.234 207 R C 2.187 178.391 176.300 -0.160 0.000 1.134 207 R CA 1.952 58.057 56.100 0.008 0.000 0.952 207 R CB -0.550 29.734 30.300 -0.027 0.000 0.850 207 R HN 0.277 nan 8.270 nan 0.000 0.433 208 F N -0.247 119.616 119.950 -0.144 0.000 2.186 208 F HA -0.144 4.383 4.527 0.001 0.000 0.299 208 F C 1.911 177.100 175.800 -1.019 0.000 1.090 208 F CA 1.175 58.840 58.000 -0.558 0.000 1.307 208 F CB -0.304 38.394 39.000 -0.503 0.000 1.019 208 F HN -0.033 nan 8.300 nan 0.000 0.489 209 Y N -0.984 119.133 120.300 -0.305 0.000 2.293 209 Y HA -0.181 4.369 4.550 0.001 0.000 0.291 209 Y C 2.412 178.414 175.900 0.171 0.000 1.137 209 Y CA 1.169 59.245 58.100 -0.040 0.000 1.202 209 Y CB -0.904 37.686 38.460 0.216 0.000 0.990 209 Y HN -0.202 nan 8.280 nan 0.000 0.537 210 V N -0.431 119.616 119.914 0.222 0.000 2.407 210 V HA -0.296 3.824 4.120 0.001 0.000 0.248 210 V C 2.419 178.589 176.094 0.127 0.000 1.055 210 V CA 2.020 64.484 62.300 0.273 0.000 1.049 210 V CB -1.068 30.861 31.823 0.176 0.000 0.662 210 V HN 0.570 nan 8.190 nan 0.000 0.455 211 S N 0.174 115.810 115.700 -0.107 0.000 2.399 211 S HA -0.171 4.299 4.470 0.001 0.000 0.231 211 S C 1.875 176.477 174.600 0.003 0.000 1.022 211 S CA 1.355 59.465 58.200 -0.150 0.000 0.983 211 S CB -0.608 62.388 63.200 -0.339 0.000 0.803 211 S HN 0.441 nan 8.310 nan 0.000 0.480 212 F N 2.556 122.510 119.950 0.006 0.000 2.234 212 F HA 0.304 4.832 4.527 0.001 0.000 0.299 212 F C 2.857 178.625 175.800 -0.054 0.000 1.087 212 F CA -0.294 57.611 58.000 -0.158 0.000 1.340 212 F CB -1.450 37.563 39.000 0.021 0.000 1.031 212 F HN 0.336 nan 8.300 nan 0.000 0.500 213 A N 0.164 123.159 122.820 0.292 0.000 1.883 213 A HA -0.230 4.091 4.320 0.001 0.000 0.217 213 A C 2.382 180.134 177.584 0.280 0.000 1.186 213 A CA 2.000 54.154 52.037 0.196 0.000 0.624 213 A CB -1.511 17.472 19.000 -0.029 0.000 0.822 213 A HN 0.518 nan 8.150 nan 0.000 0.444 214 C N -0.876 118.571 119.300 0.246 0.000 2.436 214 C HA -0.055 4.406 4.460 0.001 0.000 0.277 214 C C 2.954 178.103 174.990 0.266 0.000 1.241 214 C CA 0.887 60.073 59.018 0.280 0.000 1.721 214 C CB -1.569 26.366 27.740 0.325 0.000 2.043 214 C HN 0.504 nan 8.230 nan 0.000 0.472 215 S N 1.425 117.194 115.700 0.115 0.000 2.359 215 S HA -0.085 4.386 4.470 0.001 0.000 0.224 215 S C 1.380 175.975 174.600 -0.009 0.000 1.035 215 S CA 1.670 59.893 58.200 0.039 0.000 1.018 215 S CB -0.487 62.514 63.200 -0.332 0.000 0.876 215 S HN 0.584 nan 8.310 nan 0.000 0.448 216 F N 1.533 121.514 119.950 0.052 0.000 2.558 216 F HA 0.281 4.809 4.527 0.002 0.000 0.298 216 F C 2.296 177.972 175.800 -0.206 0.000 1.119 216 F CA -0.281 57.543 58.000 -0.294 0.000 1.451 216 F CB -1.017 37.770 39.000 -0.355 0.000 1.091 216 F HN 0.158 nan 8.300 nan 0.000 0.563 217 A N -0.370 122.527 122.820 0.128 0.000 1.969 217 A HA -0.129 4.192 4.320 0.001 0.000 0.218 217 A C 1.966 179.384 177.584 -0.277 0.000 1.169 217 A CA 1.222 53.123 52.037 -0.226 0.000 0.635 217 A CB -1.134 17.799 19.000 -0.111 0.000 0.810 217 A HN 0.280 nan 8.150 nan 0.000 0.445 218 F N 0.181 120.103 119.950 -0.048 0.000 2.146 218 F HA -0.033 4.495 4.527 0.002 0.000 0.298 218 F C 2.775 178.506 175.800 -0.115 0.000 1.096 218 F CA 0.916 58.883 58.000 -0.054 0.000 1.275 218 F CB -0.576 38.437 39.000 0.022 0.000 1.008 218 F HN 0.246 nan 8.300 nan 0.000 0.480 219 A N -0.147 122.663 122.820 -0.017 0.000 1.940 219 A HA -0.184 4.137 4.320 0.001 0.000 0.219 219 A C 2.183 179.743 177.584 -0.041 0.000 1.176 219 A CA 1.637 53.570 52.037 -0.173 0.000 0.631 219 A CB -0.566 17.974 19.000 -0.768 0.000 0.814 219 A HN 0.274 nan 8.150 nan 0.000 0.446 220 E N -0.018 120.118 120.200 -0.106 0.000 2.153 220 E HA -0.148 4.203 4.350 0.001 0.000 0.194 220 E C 1.625 178.197 176.600 -0.046 0.000 0.988 220 E CA 0.857 57.233 56.400 -0.039 0.000 0.811 220 E CB -0.227 29.262 29.700 -0.353 0.000 0.746 220 E HN 0.622 nan 8.360 nan 0.000 0.466 221 R N 0.927 121.390 120.500 -0.062 0.000 2.356 221 R HA 0.025 4.366 4.340 0.001 0.000 0.234 221 R C 0.355 176.666 176.300 0.018 0.000 0.929 221 R CA -0.037 56.044 56.100 -0.031 0.000 1.084 221 R CB 0.142 30.418 30.300 -0.040 0.000 1.105 221 R HN 0.018 nan 8.270 nan 0.000 0.515 222 E N 0.975 121.203 120.200 0.046 0.000 2.637 222 E HA -0.219 4.132 4.350 0.001 0.000 0.265 222 E C -1.270 175.355 176.600 0.042 0.000 1.073 222 E CA 0.695 57.131 56.400 0.059 0.000 0.778 222 E CB -1.145 28.583 29.700 0.045 0.000 1.362 222 E HN 0.368 nan 8.360 nan 0.000 0.413 223 L N 0.326 121.580 121.223 0.051 0.000 2.341 223 L HA 0.435 4.776 4.340 0.001 0.000 0.267 223 L C 1.003 177.867 176.870 -0.010 0.000 1.009 223 L CA -1.100 53.755 54.840 0.025 0.000 0.819 223 L CB 1.304 43.410 42.059 0.078 0.000 1.323 223 L HN 0.005 nan 8.230 nan 0.000 0.425 224 M N 0.715 120.246 119.600 -0.115 0.000 2.253 224 M HA -0.196 4.285 4.480 0.001 0.000 0.195 224 M C 0.826 177.095 176.300 -0.052 0.000 0.512 224 M CA 0.693 55.880 55.300 -0.189 0.000 0.442 224 M CB -1.950 30.417 32.600 -0.389 0.000 1.189 224 M HN 0.744 nan 8.290 nan 0.000 0.923 225 E N -0.490 119.701 120.200 -0.015 0.000 2.216 225 E HA 0.002 4.353 4.350 0.001 0.000 0.192 225 E C 1.997 178.624 176.600 0.045 0.000 0.988 225 E CA 1.045 57.468 56.400 0.038 0.000 0.834 225 E CB 0.153 29.887 29.700 0.057 0.000 0.772 225 E HN 0.814 nan 8.360 nan 0.000 0.479 226 G N 2.099 110.907 108.800 0.014 0.000 2.404 226 G HA2 -0.311 3.650 3.960 0.001 0.000 0.215 226 G HA3 -0.311 3.650 3.960 0.001 0.000 0.215 226 G C 1.428 176.355 174.900 0.046 0.000 1.174 226 G CA 0.710 45.825 45.100 0.025 0.000 0.780 226 G HN 0.212 nan 8.290 nan 0.000 0.537 227 N N 1.507 120.232 118.700 0.043 0.000 2.061 227 N HA -0.174 4.566 4.740 0.001 0.000 0.193 227 N C 2.509 178.068 175.510 0.083 0.000 1.030 227 N CA 1.717 54.827 53.050 0.101 0.000 0.856 227 N CB -0.293 38.312 38.487 0.195 0.000 1.023 227 N HN 0.226 nan 8.380 nan 0.000 0.424 228 A N 1.316 124.184 122.820 0.080 0.000 1.892 228 A HA -0.181 4.140 4.320 0.001 0.000 0.218 228 A C 2.244 179.948 177.584 0.200 0.000 1.188 228 A CA 1.671 53.785 52.037 0.129 0.000 0.631 228 A CB -0.533 18.506 19.000 0.066 0.000 0.822 228 A HN 0.435 nan 8.150 nan 0.000 0.447 229 K N -0.651 119.822 120.400 0.122 0.000 2.057 229 K HA -0.058 4.263 4.320 0.001 0.000 0.207 229 K C 1.834 178.377 176.600 -0.095 0.000 1.049 229 K CA 1.531 57.846 56.287 0.046 0.000 0.931 229 K CB -0.352 32.161 32.500 0.022 0.000 0.714 229 K HN 0.552 nan 8.250 nan 0.000 0.440 230 I N 1.057 121.581 120.570 -0.076 0.000 2.202 230 I HA -0.263 3.907 4.170 0.001 0.000 0.242 230 I C 2.025 178.000 176.117 -0.237 0.000 1.091 230 I CA 0.836 62.018 61.300 -0.197 0.000 1.368 230 I CB -0.214 37.796 38.000 0.018 0.000 1.058 230 I HN 0.108 nan 8.210 nan 0.000 0.410 231 I N 0.617 121.140 120.570 -0.079 0.000 2.361 231 I HA -0.273 3.898 4.170 0.001 0.000 0.251 231 I C 2.577 178.622 176.117 -0.119 0.000 1.133 231 I CA 1.408 62.629 61.300 -0.132 0.000 1.413 231 I CB -1.410 36.424 38.000 -0.276 0.000 1.073 231 I HN 0.320 nan 8.210 nan 0.000 0.424 232 R N 1.050 121.602 120.500 0.087 0.000 2.081 232 R HA -0.148 4.192 4.340 0.001 0.000 0.235 232 R C 2.368 178.486 176.300 -0.304 0.000 1.131 232 R CA 1.278 57.388 56.100 0.015 0.000 0.960 232 R CB -0.105 30.213 30.300 0.031 0.000 0.856 232 R HN 0.300 nan 8.270 nan 0.000 0.436 233 L N 0.175 121.083 121.223 -0.525 0.000 2.109 233 L HA -0.126 4.215 4.340 0.001 0.000 0.207 233 L C 2.388 178.910 176.870 -0.580 0.000 1.086 233 L CA 0.960 55.293 54.840 -0.845 0.000 0.760 233 L CB -0.258 40.730 42.059 -1.785 0.000 0.910 233 L HN 0.238 nan 8.230 nan 0.000 0.437 234 I N -0.015 120.253 120.570 -0.503 0.000 2.179 234 I HA -0.286 3.885 4.170 0.001 0.000 0.242 234 I C 2.786 178.700 176.117 -0.337 0.000 1.088 234 I CA 1.207 62.247 61.300 -0.433 0.000 1.357 234 I CB -0.430 37.293 38.000 -0.461 0.000 1.051 234 I HN 0.201 nan 8.210 nan 0.000 0.409 235 A N 0.611 123.114 122.820 -0.529 0.000 1.972 235 A HA -0.246 4.074 4.320 0.001 0.000 0.219 235 A C 2.425 179.900 177.584 -0.181 0.000 1.169 235 A CA 1.661 53.353 52.037 -0.575 0.000 0.635 235 A CB -0.648 17.777 19.000 -0.959 0.000 0.810 235 A HN 0.363 nan 8.150 nan 0.000 0.446 236 R N -0.387 119.989 120.500 -0.207 0.000 2.096 236 R HA -0.153 4.188 4.340 0.001 0.000 0.235 236 R C 1.242 177.557 176.300 0.025 0.000 1.127 236 R CA 1.755 57.764 56.100 -0.152 0.000 0.968 236 R CB -0.264 29.796 30.300 -0.399 0.000 0.861 236 R HN 0.446 nan 8.270 nan 0.000 0.440 237 D N 0.418 120.855 120.400 0.063 0.000 2.117 237 D HA -0.133 4.508 4.640 0.001 0.000 0.198 237 D C 1.762 177.892 176.300 -0.283 0.000 0.982 237 D CA 0.917 54.977 54.000 0.100 0.000 0.828 237 D CB -0.128 40.856 40.800 0.308 0.000 0.967 237 D HN 0.208 nan 8.370 nan 0.000 0.464 238 E N 0.846 120.965 120.200 -0.136 0.000 2.204 238 E HA -0.098 4.253 4.350 0.001 0.000 0.195 238 E C 2.038 178.752 176.600 0.190 0.000 0.990 238 E CA 0.608 56.998 56.400 -0.018 0.000 0.821 238 E CB -0.261 29.574 29.700 0.224 0.000 0.750 238 E HN 0.220 nan 8.360 nan 0.000 0.477 239 A N 1.142 124.102 122.820 0.234 0.000 1.908 239 A HA -0.155 4.166 4.320 0.001 0.000 0.218 239 A C 2.364 180.066 177.584 0.196 0.000 1.181 239 A CA 1.129 53.327 52.037 0.267 0.000 0.627 239 A CB -0.656 18.490 19.000 0.244 0.000 0.818 239 A HN 0.204 nan 8.150 nan 0.000 0.445 240 L N -1.484 119.852 121.223 0.188 0.000 2.056 240 L HA -0.204 4.137 4.340 0.001 0.000 0.207 240 L C 2.544 179.578 176.870 0.273 0.000 1.078 240 L CA 1.697 56.655 54.840 0.196 0.000 0.749 240 L CB -1.031 41.214 42.059 0.310 0.000 0.901 240 L HN 0.558 nan 8.230 nan 0.000 0.433 241 H N -0.202 118.994 119.070 0.209 0.000 2.352 241 H HA -0.189 4.367 4.556 0.001 0.000 0.299 241 H C 2.272 177.580 175.328 -0.033 0.000 1.097 241 H CA 1.141 57.175 56.048 -0.023 0.000 1.311 241 H CB 0.051 29.810 29.762 -0.005 0.000 1.377 241 H HN 0.230 nan 8.280 nan 0.000 0.504 242 L N 1.172 122.531 121.223 0.227 0.000 2.093 242 L HA -0.109 4.232 4.340 0.001 0.000 0.208 242 L C 1.688 178.631 176.870 0.121 0.000 1.085 242 L CA 1.700 56.646 54.840 0.176 0.000 0.755 242 L CB -1.067 41.112 42.059 0.200 0.000 0.904 242 L HN 0.190 nan 8.230 nan 0.000 0.435 243 T N 0.747 115.368 114.554 0.111 0.000 2.720 243 T HA -0.105 4.245 4.350 0.001 0.000 0.268 243 T C 1.827 176.589 174.700 0.104 0.000 1.037 243 T CA 1.470 63.629 62.100 0.098 0.000 1.144 243 T CB -0.729 68.153 68.868 0.024 0.000 0.864 243 T HN 0.626 nan 8.240 nan 0.000 0.444 244 G N 1.604 110.413 108.800 0.015 0.000 2.421 244 G HA2 -0.248 3.713 3.960 0.001 0.000 0.216 244 G HA3 -0.248 3.713 3.960 0.001 0.000 0.216 244 G C 1.871 176.900 174.900 0.215 0.000 1.171 244 G CA 1.717 46.861 45.100 0.072 0.000 0.775 244 G HN 0.613 nan 8.290 nan 0.000 0.543 245 T N -1.157 113.467 114.554 0.116 0.000 2.867 245 T HA -0.072 4.279 4.350 0.001 0.000 0.268 245 T C 2.235 177.018 174.700 0.138 0.000 1.057 245 T CA 1.513 63.703 62.100 0.150 0.000 1.136 245 T CB -0.321 68.624 68.868 0.128 0.000 0.874 245 T HN 0.405 nan 8.240 nan 0.000 0.466 246 Q N 0.176 120.042 119.800 0.110 0.000 2.084 246 Q HA -0.144 4.197 4.340 0.001 0.000 0.202 246 Q C 2.450 178.451 176.000 0.001 0.000 0.978 246 Q CA 1.617 57.444 55.803 0.039 0.000 0.844 246 Q CB -0.314 28.420 28.738 -0.007 0.000 0.898 246 Q HN 0.733 nan 8.270 nan 0.000 0.426 247 H N -0.112 118.956 119.070 -0.004 0.000 2.389 247 H HA -0.041 4.516 4.556 0.001 0.000 0.299 247 H C 2.161 177.520 175.328 0.051 0.000 1.081 247 H CA 1.167 57.185 56.048 -0.050 0.000 1.345 247 H CB 0.016 29.645 29.762 -0.221 0.000 1.393 247 H HN 0.287 nan 8.280 nan 0.000 0.520 248 M N 0.309 120.100 119.600 0.320 0.000 2.080 248 M HA -0.188 4.293 4.480 0.001 0.000 0.260 248 M C 2.463 178.896 176.300 0.222 0.000 1.068 248 M CA 1.504 57.009 55.300 0.341 0.000 1.109 248 M CB -0.247 32.584 32.600 0.386 0.000 1.342 248 M HN 0.150 nan 8.290 nan 0.000 0.405 249 L N -0.215 121.095 121.223 0.146 0.000 2.056 249 L HA -0.218 4.123 4.340 0.001 0.000 0.207 249 L C 2.169 179.121 176.870 0.138 0.000 1.078 249 L CA 0.885 55.789 54.840 0.107 0.000 0.749 249 L CB -0.755 41.306 42.059 0.003 0.000 0.901 249 L HN 0.348 nan 8.230 nan 0.000 0.433 250 N N -0.019 118.713 118.700 0.053 0.000 2.216 250 N HA -0.087 4.654 4.740 0.001 0.000 0.183 250 N C 1.949 177.474 175.510 0.026 0.000 1.017 250 N CA 1.065 54.123 53.050 0.014 0.000 0.861 250 N CB -0.171 38.264 38.487 -0.086 0.000 0.986 250 N HN 0.286 nan 8.380 nan 0.000 0.428 251 L N 0.538 121.770 121.223 0.014 0.000 2.093 251 L HA -0.054 4.287 4.340 0.001 0.000 0.208 251 L C 2.150 179.070 176.870 0.085 0.000 1.085 251 L CA 0.686 55.519 54.840 -0.011 0.000 0.755 251 L CB -0.294 41.659 42.059 -0.177 0.000 0.904 251 L HN 0.111 nan 8.230 nan 0.000 0.435 252 L N -0.201 121.120 121.223 0.163 0.000 2.109 252 L HA -0.155 4.186 4.340 0.001 0.000 0.207 252 L C 2.811 179.774 176.870 0.155 0.000 1.086 252 L CA 1.142 56.112 54.840 0.218 0.000 0.760 252 L CB -0.414 41.858 42.059 0.355 0.000 0.910 252 L HN 0.368 nan 8.230 nan 0.000 0.437 253 R N -0.169 120.428 120.500 0.161 0.000 2.200 253 R HA -0.047 4.294 4.340 0.001 0.000 0.208 253 R C 2.228 178.557 176.300 0.048 0.000 1.033 253 R CA 1.165 57.317 56.100 0.087 0.000 1.000 253 R CB -0.461 29.918 30.300 0.132 0.000 0.906 253 R HN 0.277 nan 8.270 nan 0.000 0.462 254 S N -0.353 115.380 115.700 0.055 0.000 2.453 254 S HA 0.099 4.570 4.470 0.001 0.000 0.231 254 S C 1.654 176.279 174.600 0.042 0.000 1.005 254 S CA 0.596 58.820 58.200 0.039 0.000 0.949 254 S CB -0.067 63.154 63.200 0.036 0.000 0.774 254 S HN 0.694 nan 8.310 nan 0.000 0.510 255 G N 0.573 109.407 108.800 0.055 0.000 2.195 255 G HA2 -0.216 3.745 3.960 0.001 0.000 0.246 255 G HA3 -0.216 3.745 3.960 0.001 0.000 0.246 255 G C 0.978 175.925 174.900 0.078 0.000 0.984 255 G CA 0.228 45.362 45.100 0.056 0.000 0.633 255 G HN 1.242 nan 8.290 nan 0.000 0.525 256 A N -0.165 122.711 122.820 0.094 0.000 2.014 256 A HA 0.283 4.603 4.320 0.001 0.000 0.218 256 A C 1.805 179.494 177.584 0.175 0.000 1.163 256 A CA 2.397 54.508 52.037 0.123 0.000 0.652 256 A CB -0.209 18.872 19.000 0.136 0.000 0.808 256 A HN 0.529 nan 8.150 nan 0.000 0.449 257 D N -1.433 119.082 120.400 0.191 0.000 2.338 257 D HA 0.050 4.691 4.640 0.001 0.000 0.224 257 D C -0.398 176.019 176.300 0.194 0.000 0.967 257 D CA 0.775 54.922 54.000 0.244 0.000 0.896 257 D CB 0.338 41.303 40.800 0.275 0.000 1.028 257 D HN 0.250 nan 8.370 nan 0.000 0.493 258 D N -1.541 118.957 120.400 0.163 0.000 2.613 258 D HA 0.200 4.841 4.640 0.001 0.000 0.230 258 D C -2.260 174.095 176.300 0.092 0.000 1.365 258 D CA -1.650 52.433 54.000 0.138 0.000 0.976 258 D CB 1.878 42.786 40.800 0.179 0.000 1.415 258 D HN -0.189 nan 8.370 nan 0.000 0.589 259 P HA -0.135 nan 4.420 nan 0.000 0.216 259 P C 1.062 178.371 177.300 0.015 0.000 1.150 259 P CA 0.979 64.103 63.100 0.038 0.000 0.843 259 P CB 0.391 32.111 31.700 0.034 0.000 0.787 260 E N -1.111 119.097 120.200 0.013 0.000 2.106 260 E HA -0.203 4.148 4.350 0.001 0.000 0.192 260 E C 1.925 178.501 176.600 -0.040 0.000 0.984 260 E CA 1.001 57.390 56.400 -0.019 0.000 0.806 260 E CB -0.418 29.264 29.700 -0.029 0.000 0.750 260 E HN -0.028 nan 8.360 nan 0.000 0.458 261 M N 0.686 120.281 119.600 -0.008 0.000 2.159 261 M HA -0.071 4.409 4.480 0.001 0.000 0.263 261 M C 1.972 178.214 176.300 -0.098 0.000 1.063 261 M CA 1.750 57.033 55.300 -0.028 0.000 1.110 261 M CB -0.310 32.340 32.600 0.085 0.000 1.374 261 M HN 0.225 nan 8.290 nan 0.000 0.411 262 A N -0.410 122.383 122.820 -0.044 0.000 1.902 262 A HA -0.183 4.138 4.320 0.001 0.000 0.217 262 A C 1.988 179.517 177.584 -0.090 0.000 1.181 262 A CA 1.896 53.899 52.037 -0.056 0.000 0.623 262 A CB -0.805 18.189 19.000 -0.008 0.000 0.818 262 A HN 0.662 nan 8.150 nan 0.000 0.443 263 E N -0.212 119.943 120.200 -0.075 0.000 2.106 263 E HA -0.132 4.219 4.350 0.001 0.000 0.192 263 E C 1.850 178.382 176.600 -0.113 0.000 0.984 263 E CA 1.187 57.542 56.400 -0.075 0.000 0.806 263 E CB -0.316 29.350 29.700 -0.057 0.000 0.750 263 E HN 0.701 nan 8.360 nan 0.000 0.458 264 I N 1.353 121.832 120.570 -0.152 0.000 2.315 264 I HA -0.235 3.936 4.170 0.001 0.000 0.248 264 I C 2.590 178.525 176.117 -0.304 0.000 1.117 264 I CA 0.822 62.004 61.300 -0.196 0.000 1.404 264 I CB -0.310 37.572 38.000 -0.197 0.000 1.071 264 I HN 0.073 nan 8.210 nan 0.000 0.419 265 A N 0.570 123.110 122.820 -0.467 0.000 1.877 265 A HA -0.266 4.055 4.320 0.001 0.000 0.216 265 A C 2.224 179.678 177.584 -0.216 0.000 1.186 265 A CA 2.086 53.745 52.037 -0.629 0.000 0.620 265 A CB -0.544 18.088 19.000 -0.613 0.000 0.822 265 A HN 0.400 nan 8.150 nan 0.000 0.443 266 E N 0.164 120.281 120.200 -0.138 0.000 2.077 266 E HA -0.203 4.148 4.350 0.001 0.000 0.193 266 E C 1.943 178.511 176.600 -0.053 0.000 0.989 266 E CA 1.721 58.083 56.400 -0.065 0.000 0.800 266 E CB -0.339 29.329 29.700 -0.053 0.000 0.746 266 E HN 0.676 nan 8.360 nan 0.000 0.452 267 E N -0.720 119.438 120.200 -0.069 0.000 2.118 267 E HA -0.171 4.180 4.350 0.001 0.000 0.195 267 E C 0.858 177.442 176.600 -0.026 0.000 0.992 267 E CA 1.456 57.827 56.400 -0.048 0.000 0.804 267 E CB -0.067 29.599 29.700 -0.058 0.000 0.741 267 E HN 0.539 nan 8.360 nan 0.000 0.458 268 C N -0.039 119.246 119.300 -0.025 0.000 2.404 268 C HA 0.424 4.885 4.460 0.001 0.000 0.325 268 C C 1.627 176.667 174.990 0.083 0.000 1.363 268 C CA -1.079 57.959 59.018 0.034 0.000 1.775 268 C CB -0.739 27.038 27.740 0.061 0.000 2.254 268 C HN 0.214 nan 8.230 nan 0.000 0.568 269 K N 1.136 121.571 120.400 0.058 0.000 2.103 269 K HA -0.238 4.082 4.320 0.001 0.000 0.207 269 K C 2.312 178.977 176.600 0.108 0.000 1.048 269 K CA 1.863 58.204 56.287 0.090 0.000 0.930 269 K CB -0.017 32.507 32.500 0.040 0.000 0.716 269 K HN 0.533 nan 8.250 nan 0.000 0.444 270 Q N 1.065 120.902 119.800 0.062 0.000 2.079 270 Q HA -0.165 4.176 4.340 0.001 0.000 0.200 270 Q C 1.706 177.791 176.000 0.141 0.000 0.974 270 Q CA 1.808 57.649 55.803 0.064 0.000 0.840 270 Q CB 0.008 28.752 28.738 0.010 0.000 0.898 270 Q HN 0.341 nan 8.270 nan 0.000 0.430 271 E N -1.026 119.245 120.200 0.118 0.000 2.038 271 E HA -0.211 4.140 4.350 0.001 0.000 0.195 271 E C 1.927 178.623 176.600 0.159 0.000 1.000 271 E CA 1.478 57.953 56.400 0.126 0.000 0.803 271 E CB -0.262 29.500 29.700 0.105 0.000 0.750 271 E HN 0.484 nan 8.360 nan 0.000 0.448 272 C N 0.171 119.583 119.300 0.185 0.000 2.393 272 C HA -0.194 4.267 4.460 0.001 0.000 0.276 272 C C 2.524 177.695 174.990 0.302 0.000 1.215 272 C CA 1.224 60.373 59.018 0.218 0.000 1.743 272 C CB -1.229 26.680 27.740 0.282 0.000 2.044 272 C HN 0.619 nan 8.230 nan 0.000 0.464 273 Y N 2.055 122.451 120.300 0.159 0.000 2.114 273 Y HA -0.219 4.332 4.550 0.001 0.000 0.282 273 Y C 2.210 178.184 175.900 0.123 0.000 1.165 273 Y CA 2.269 60.447 58.100 0.130 0.000 1.148 273 Y CB -0.530 37.950 38.460 0.034 0.000 0.972 273 Y HN 0.389 nan 8.280 nan 0.000 0.504 274 D N 0.243 120.813 120.400 0.284 0.000 2.178 274 D HA -0.133 4.508 4.640 0.001 0.000 0.202 274 D C 2.159 178.497 176.300 0.062 0.000 0.974 274 D CA 1.555 55.649 54.000 0.158 0.000 0.841 274 D CB -0.402 40.506 40.800 0.180 0.000 0.953 274 D HN 0.544 nan 8.370 nan 0.000 0.478 275 L N -1.534 119.723 121.223 0.058 0.000 2.093 275 L HA -0.025 4.316 4.340 0.001 0.000 0.208 275 L C 2.137 178.943 176.870 -0.107 0.000 1.085 275 L CA 1.431 56.258 54.840 -0.023 0.000 0.755 275 L CB -1.100 40.919 42.059 -0.066 0.000 0.904 275 L HN -0.222 nan 8.230 nan 0.000 0.435 276 F N 0.228 120.115 119.950 -0.106 0.000 2.102 276 F HA -0.122 4.406 4.527 0.002 0.000 0.298 276 F C 2.437 178.159 175.800 -0.130 0.000 1.105 276 F CA 1.859 59.780 58.000 -0.132 0.000 1.239 276 F CB -0.600 38.284 39.000 -0.193 0.000 0.991 276 F HN -0.103 nan 8.300 nan 0.000 0.474 277 V N -0.446 119.454 119.914 -0.024 0.000 2.392 277 V HA -0.329 3.792 4.120 0.001 0.000 0.249 277 V C 2.275 178.405 176.094 0.059 0.000 1.059 277 V CA 2.068 64.338 62.300 -0.050 0.000 1.051 277 V CB -0.713 30.990 31.823 -0.200 0.000 0.658 277 V HN 0.296 nan 8.190 nan 0.000 0.455 278 Q N 0.427 120.249 119.800 0.037 0.000 2.084 278 Q HA -0.130 4.210 4.340 0.001 0.000 0.202 278 Q C 2.152 178.183 176.000 0.052 0.000 0.978 278 Q CA 2.088 57.921 55.803 0.051 0.000 0.844 278 Q CB -0.536 28.228 28.738 0.044 0.000 0.898 278 Q HN 0.597 nan 8.270 nan 0.000 0.426 279 A N 0.297 123.132 122.820 0.024 0.000 1.902 279 A HA -0.087 4.234 4.320 0.001 0.000 0.217 279 A C 2.298 179.927 177.584 0.075 0.000 1.181 279 A CA 1.840 53.891 52.037 0.024 0.000 0.623 279 A CB -1.225 17.750 19.000 -0.042 0.000 0.818 279 A HN 0.530 nan 8.150 nan 0.000 0.443 280 A N -0.945 121.949 122.820 0.124 0.000 1.908 280 A HA -0.226 4.095 4.320 0.001 0.000 0.218 280 A C 2.158 179.818 177.584 0.126 0.000 1.181 280 A CA 2.190 54.321 52.037 0.156 0.000 0.627 280 A CB -0.546 18.637 19.000 0.305 0.000 0.818 280 A HN 0.538 nan 8.150 nan 0.000 0.445 281 Q N -0.132 119.748 119.800 0.134 0.000 2.124 281 Q HA -0.186 4.155 4.340 0.001 0.000 0.202 281 Q C 2.081 178.134 176.000 0.089 0.000 0.977 281 Q CA 2.172 58.041 55.803 0.111 0.000 0.850 281 Q CB -0.413 28.390 28.738 0.108 0.000 0.901 281 Q HN 0.778 nan 8.270 nan 0.000 0.429 282 Q N -0.484 119.362 119.800 0.077 0.000 2.119 282 Q HA -0.145 4.196 4.340 0.001 0.000 0.201 282 Q C 1.836 177.884 176.000 0.081 0.000 0.972 282 Q CA 1.264 57.107 55.803 0.066 0.000 0.847 282 Q CB 0.027 28.792 28.738 0.045 0.000 0.903 282 Q HN 0.393 nan 8.270 nan 0.000 0.433 283 E N 1.109 121.357 120.200 0.079 0.000 2.106 283 E HA -0.130 4.220 4.350 0.001 0.000 0.192 283 E C 1.734 178.444 176.600 0.183 0.000 0.984 283 E CA 0.942 57.404 56.400 0.104 0.000 0.806 283 E CB -0.004 29.746 29.700 0.083 0.000 0.750 283 E HN 0.330 nan 8.360 nan 0.000 0.458 284 K N 0.781 121.257 120.400 0.128 0.000 2.026 284 K HA -0.135 4.186 4.320 0.001 0.000 0.208 284 K C 1.804 178.483 176.600 0.131 0.000 1.048 284 K CA 1.406 57.761 56.287 0.113 0.000 0.929 284 K CB -0.034 32.505 32.500 0.064 0.000 0.713 284 K HN -0.004 nan 8.250 nan 0.000 0.439 285 D N -0.066 120.408 120.400 0.124 0.000 2.149 285 D HA -0.192 4.449 4.640 0.001 0.000 0.198 285 D C 1.494 177.886 176.300 0.153 0.000 0.990 285 D CA 0.835 54.904 54.000 0.115 0.000 0.839 285 D CB -0.250 40.602 40.800 0.088 0.000 0.948 285 D HN 0.313 nan 8.370 nan 0.000 0.460 286 W N 1.912 123.218 121.300 0.011 0.000 2.355 286 W HA -0.106 4.555 4.660 0.001 0.000 0.309 286 W C 2.429 179.017 176.519 0.114 0.000 1.206 286 W CA 2.287 59.639 57.345 0.010 0.000 1.284 286 W CB -0.436 28.942 29.460 -0.136 0.000 1.145 286 W HN -0.042 nan 8.180 nan 0.000 0.502 287 A N 0.348 123.306 122.820 0.230 0.000 1.940 287 A HA -0.256 4.065 4.320 0.001 0.000 0.219 287 A C 1.703 179.331 177.584 0.073 0.000 1.176 287 A CA 2.285 54.405 52.037 0.140 0.000 0.631 287 A CB -1.073 18.082 19.000 0.258 0.000 0.814 287 A HN 0.345 nan 8.150 nan 0.000 0.446 288 D N -1.875 118.561 120.400 0.061 0.000 2.117 288 D HA -0.142 4.498 4.640 0.001 0.000 0.197 288 D C 1.681 177.993 176.300 0.020 0.000 0.987 288 D CA 1.482 55.515 54.000 0.054 0.000 0.829 288 D CB -0.415 40.423 40.800 0.063 0.000 0.961 288 D HN 0.599 nan 8.370 nan 0.000 0.460 289 Y N 1.087 121.298 120.300 -0.148 0.000 2.133 289 Y HA -0.108 4.443 4.550 0.001 0.000 0.287 289 Y C 2.225 177.976 175.900 -0.248 0.000 1.134 289 Y CA 0.961 58.954 58.100 -0.177 0.000 1.133 289 Y CB -0.543 37.805 38.460 -0.187 0.000 0.987 289 Y HN -0.072 nan 8.280 nan 0.000 0.502 290 L N -1.002 119.921 121.223 -0.501 0.000 2.187 290 L HA -0.178 4.163 4.340 0.001 0.000 0.213 290 L C 0.908 177.437 176.870 -0.567 0.000 1.100 290 L CA 1.715 56.144 54.840 -0.685 0.000 0.765 290 L CB -0.524 40.675 42.059 -1.432 0.000 0.904 290 L HN 0.185 nan 8.230 nan 0.000 0.437 291 F N -1.105 118.676 119.950 -0.281 0.000 2.684 291 F HA 0.263 4.791 4.527 0.002 0.000 0.298 291 F C 2.006 177.712 175.800 -0.158 0.000 1.120 291 F CA -0.179 57.729 58.000 -0.153 0.000 1.332 291 F CB -0.089 38.843 39.000 -0.113 0.000 0.986 291 F HN -0.012 nan 8.300 nan 0.000 0.524 292 R N 0.911 121.325 120.500 -0.143 0.000 2.080 292 R HA -0.083 4.257 4.340 0.001 0.000 0.222 292 R C 1.008 177.195 176.300 -0.188 0.000 1.107 292 R CA 1.894 57.887 56.100 -0.178 0.000 0.980 292 R CB -0.236 29.877 30.300 -0.311 0.000 0.879 292 R HN 0.310 nan 8.270 nan 0.000 0.439 293 D N -0.513 119.748 120.400 -0.233 0.000 2.352 293 D HA 0.148 4.788 4.640 0.001 0.000 0.232 293 D C 0.319 176.463 176.300 -0.261 0.000 1.055 293 D CA 0.672 54.542 54.000 -0.216 0.000 0.891 293 D CB 0.422 41.095 40.800 -0.213 0.000 0.897 293 D HN 0.423 nan 8.370 nan 0.000 0.529 294 G N -0.363 108.309 108.800 -0.212 0.000 2.634 294 G HA2 0.225 4.186 3.960 0.001 0.000 0.568 294 G HA3 0.225 4.186 3.960 0.001 0.000 0.568 294 G C -0.414 174.488 174.900 0.003 0.000 1.495 294 G CA -0.569 44.353 45.100 -0.297 0.000 0.903 294 G HN 0.509 nan 8.290 nan 0.000 0.646 295 S N 3.165 118.940 115.700 0.125 0.000 2.572 295 S HA 0.562 5.033 4.470 0.001 0.000 0.279 295 S C 1.095 175.948 174.600 0.422 0.000 1.341 295 S CA 0.540 58.982 58.200 0.403 0.000 1.043 295 S CB 1.102 64.396 63.200 0.157 0.000 0.887 295 S HN 1.224 nan 8.310 nan 0.000 0.516 296 M N 2.899 122.854 119.600 0.592 0.000 1.960 296 M HA 0.470 4.951 4.480 0.001 0.000 0.229 296 M C -0.701 175.695 176.300 0.160 0.000 1.234 296 M CA -0.319 55.177 55.300 0.327 0.000 0.952 296 M CB 0.336 33.089 32.600 0.256 0.000 1.294 296 M HN 0.711 nan 8.290 nan 0.000 0.514 297 I N 1.379 121.962 120.570 0.022 0.000 2.297 297 I HA 0.298 4.469 4.170 0.001 0.000 0.291 297 I C 0.753 176.813 176.117 -0.094 0.000 1.033 297 I CA 0.089 61.371 61.300 -0.030 0.000 1.253 297 I CB 0.528 38.500 38.000 -0.046 0.000 1.396 297 I HN 1.049 nan 8.210 nan 0.000 0.476 298 G N 4.935 113.695 108.800 -0.067 0.000 2.175 298 G HA2 -0.208 3.753 3.960 0.001 0.000 0.244 298 G HA3 -0.208 3.753 3.960 0.001 0.000 0.244 298 G C -0.616 174.281 174.900 -0.005 0.000 0.982 298 G CA -0.411 44.634 45.100 -0.092 0.000 0.641 298 G HN 0.457 nan 8.290 nan 0.000 0.527 299 L N 0.622 121.838 121.223 -0.012 0.000 2.545 299 L HA 0.733 5.073 4.340 0.001 0.000 0.258 299 L C -0.797 175.889 176.870 -0.307 0.000 0.942 299 L CA -0.318 54.485 54.840 -0.062 0.000 0.855 299 L CB 2.138 44.236 42.059 0.065 0.000 1.374 299 L HN 0.645 nan 8.230 nan 0.000 0.411 300 N N 0.962 119.299 118.700 -0.605 0.000 2.934 300 N HA 0.389 5.130 4.740 0.001 0.000 0.253 300 N C -0.188 174.822 175.510 -0.833 0.000 1.466 300 N CA -0.468 52.089 53.050 -0.821 0.000 0.858 300 N CB 0.780 39.096 38.487 -0.286 0.000 1.459 300 N HN 0.445 nan 8.380 nan 0.000 0.532 301 K N -0.804 119.254 120.400 -0.570 0.000 2.152 301 K HA -0.143 4.178 4.320 0.001 0.000 0.206 301 K C -0.211 176.292 176.600 -0.162 0.000 1.048 301 K CA 1.547 57.666 56.287 -0.280 0.000 0.933 301 K CB -0.283 32.169 32.500 -0.080 0.000 0.721 301 K HN 0.528 nan 8.250 nan 0.000 0.447 302 D N 1.452 121.767 120.400 -0.142 0.000 2.162 302 D HA -0.004 4.637 4.640 0.001 0.000 0.203 302 D C 2.213 178.471 176.300 -0.071 0.000 0.967 302 D CA 0.819 54.769 54.000 -0.083 0.000 0.840 302 D CB -0.122 40.641 40.800 -0.062 0.000 0.972 302 D HN 0.256 nan 8.370 nan 0.000 0.482 303 I N 0.553 121.067 120.570 -0.093 0.000 2.252 303 I HA -0.225 3.945 4.170 0.001 0.000 0.245 303 I C 2.288 178.393 176.117 -0.019 0.000 1.102 303 I CA 0.486 61.754 61.300 -0.052 0.000 1.385 303 I CB -0.037 37.931 38.000 -0.054 0.000 1.064 303 I HN -0.021 nan 8.210 nan 0.000 0.414 304 L N 0.275 121.461 121.223 -0.061 0.000 2.093 304 L HA -0.200 4.141 4.340 0.001 0.000 0.208 304 L C 2.558 179.474 176.870 0.076 0.000 1.085 304 L CA 1.674 56.541 54.840 0.044 0.000 0.755 304 L CB -0.759 41.313 42.059 0.021 0.000 0.904 304 L HN 0.310 nan 8.230 nan 0.000 0.435 305 C N -1.170 118.132 119.300 0.004 0.000 2.429 305 C HA -0.159 4.301 4.460 0.001 0.000 0.277 305 C C 2.810 177.759 174.990 -0.069 0.000 1.262 305 C CA 0.429 59.428 59.018 -0.032 0.000 1.733 305 C CB -0.629 27.079 27.740 -0.052 0.000 2.010 305 C HN 0.555 nan 8.230 nan 0.000 0.483 306 Q N -0.617 119.166 119.800 -0.028 0.000 2.084 306 Q HA -0.177 4.164 4.340 0.001 0.000 0.202 306 Q C 1.865 177.901 176.000 0.060 0.000 0.978 306 Q CA 1.649 57.442 55.803 -0.017 0.000 0.844 306 Q CB -0.797 27.942 28.738 0.001 0.000 0.898 306 Q HN 0.863 nan 8.270 nan 0.000 0.426 307 Y N 0.908 121.196 120.300 -0.020 0.000 2.242 307 Y HA -0.172 4.379 4.550 0.001 0.000 0.291 307 Y C 2.188 178.139 175.900 0.085 0.000 1.137 307 Y CA 0.822 58.954 58.100 0.053 0.000 1.181 307 Y CB -0.167 38.316 38.460 0.038 0.000 0.989 307 Y HN -0.142 nan 8.280 nan 0.000 0.527 308 V N 0.466 120.383 119.914 0.005 0.000 2.343 308 V HA -0.309 3.812 4.120 0.001 0.000 0.247 308 V C 2.158 178.131 176.094 -0.202 0.000 1.051 308 V CA 2.358 64.599 62.300 -0.098 0.000 1.036 308 V CB -0.565 31.226 31.823 -0.054 0.000 0.654 308 V HN 0.413 nan 8.190 nan 0.000 0.451 309 E N -1.032 118.973 120.200 -0.325 0.000 2.106 309 E HA -0.241 4.110 4.350 0.001 0.000 0.192 309 E C 2.102 178.656 176.600 -0.077 0.000 0.984 309 E CA 1.574 57.671 56.400 -0.506 0.000 0.806 309 E CB -0.250 28.993 29.700 -0.761 0.000 0.750 309 E HN 0.758 nan 8.360 nan 0.000 0.458 310 Y N 2.093 122.294 120.300 -0.165 0.000 2.114 310 Y HA -0.220 4.330 4.550 0.001 0.000 0.284 310 Y C 2.127 177.932 175.900 -0.158 0.000 1.143 310 Y CA 1.940 59.971 58.100 -0.115 0.000 1.135 310 Y CB -0.297 38.106 38.460 -0.095 0.000 0.980 310 Y HN 0.050 nan 8.280 nan 0.000 0.499 311 I N -2.699 117.615 120.570 -0.426 0.000 2.439 311 I HA -0.147 4.023 4.170 0.001 0.000 0.251 311 I C 1.963 177.905 176.117 -0.291 0.000 1.139 311 I CA 1.802 62.803 61.300 -0.498 0.000 1.438 311 I CB -1.069 36.631 38.000 -0.500 0.000 1.085 311 I HN 0.096 nan 8.210 nan 0.000 0.427 312 T N 1.778 116.249 114.554 -0.138 0.000 2.720 312 T HA -0.133 4.218 4.350 0.001 0.000 0.268 312 T C 1.771 176.410 174.700 -0.101 0.000 1.037 312 T CA 1.981 64.070 62.100 -0.018 0.000 1.144 312 T CB -0.470 68.526 68.868 0.213 0.000 0.864 312 T HN 0.398 nan 8.240 nan 0.000 0.444 313 N N 1.012 119.679 118.700 -0.055 0.000 2.104 313 N HA 0.016 4.757 4.740 0.001 0.000 0.190 313 N C 1.840 177.229 175.510 -0.201 0.000 1.024 313 N CA 0.945 53.936 53.050 -0.099 0.000 0.853 313 N CB -0.458 38.011 38.487 -0.029 0.000 1.008 313 N HN 0.390 nan 8.380 nan 0.000 0.424 314 I N 0.900 121.297 120.570 -0.290 0.000 2.179 314 I HA -0.219 3.952 4.170 0.001 0.000 0.242 314 I C 2.134 178.108 176.117 -0.240 0.000 1.088 314 I CA 0.938 62.065 61.300 -0.289 0.000 1.357 314 I CB -0.041 37.719 38.000 -0.400 0.000 1.051 314 I HN 0.057 nan 8.210 nan 0.000 0.409 315 R N 0.380 120.732 120.500 -0.247 0.000 2.092 315 R HA -0.061 4.280 4.340 0.001 0.000 0.231 315 R C 2.136 178.248 176.300 -0.313 0.000 1.119 315 R CA 1.382 57.354 56.100 -0.214 0.000 0.970 315 R CB -0.763 29.462 30.300 -0.126 0.000 0.864 315 R HN 0.417 nan 8.270 nan 0.000 0.440 316 M N 0.576 119.904 119.600 -0.452 0.000 2.132 316 M HA -0.158 4.323 4.480 0.001 0.000 0.263 316 M C 2.431 178.545 176.300 -0.311 0.000 1.065 316 M CA 1.564 56.513 55.300 -0.584 0.000 1.122 316 M CB -0.309 31.922 32.600 -0.615 0.000 1.365 316 M HN 0.102 nan 8.290 nan 0.000 0.411 317 Q N 0.500 120.167 119.800 -0.222 0.000 2.124 317 Q HA -0.151 4.190 4.340 0.001 0.000 0.202 317 Q C 1.966 177.890 176.000 -0.127 0.000 0.977 317 Q CA 1.877 57.593 55.803 -0.145 0.000 0.850 317 Q CB -0.098 28.567 28.738 -0.120 0.000 0.901 317 Q HN 0.537 nan 8.270 nan 0.000 0.429 318 A N -0.111 122.625 122.820 -0.141 0.000 2.070 318 A HA -0.086 4.235 4.320 0.001 0.000 0.220 318 A C 1.661 179.185 177.584 -0.100 0.000 1.159 318 A CA 1.421 53.389 52.037 -0.115 0.000 0.656 318 A CB -0.219 18.715 19.000 -0.111 0.000 0.800 318 A HN 0.411 nan 8.150 nan 0.000 0.453 319 V N -4.762 115.089 119.914 -0.105 0.000 3.121 319 V HA 0.605 4.726 4.120 0.001 0.000 0.344 319 V C 1.028 177.104 176.094 -0.030 0.000 1.390 319 V CA 0.274 62.541 62.300 -0.054 0.000 1.177 319 V CB -0.789 31.025 31.823 -0.016 0.000 1.163 319 V HN 1.342 nan 8.190 nan 0.000 0.484 320 G N 0.869 109.636 108.800 -0.054 0.000 2.143 320 G HA2 -0.226 3.735 3.960 0.001 0.000 0.248 320 G HA3 -0.226 3.735 3.960 0.001 0.000 0.248 320 G C -0.164 174.722 174.900 -0.024 0.000 0.991 320 G CA 0.514 45.595 45.100 -0.032 0.000 0.689 320 G HN 0.584 nan 8.290 nan 0.000 0.522 321 L N 0.311 121.499 121.223 -0.059 0.000 2.360 321 L HA 0.484 4.825 4.340 0.001 0.000 0.271 321 L C 0.338 177.197 176.870 -0.019 0.000 1.057 321 L CA -1.229 53.596 54.840 -0.024 0.000 0.803 321 L CB 0.681 42.692 42.059 -0.081 0.000 1.207 321 L HN -0.031 nan 8.230 nan 0.000 0.445 322 D N 1.533 121.967 120.400 0.058 0.000 2.368 322 D HA 0.218 4.859 4.640 0.001 0.000 0.240 322 D C -0.135 176.215 176.300 0.083 0.000 1.169 322 D CA 0.037 54.066 54.000 0.048 0.000 0.906 322 D CB 0.903 41.701 40.800 -0.003 0.000 1.187 322 D HN 0.205 nan 8.370 nan 0.000 0.435 323 L N 3.290 124.525 121.223 0.021 0.000 2.313 323 L HA 0.175 4.516 4.340 0.001 0.000 0.282 323 L C -1.103 175.745 176.870 -0.037 0.000 1.092 323 L CA -1.300 53.521 54.840 -0.032 0.000 0.831 323 L CB 0.905 42.949 42.059 -0.025 0.000 1.159 323 L HN 0.237 nan 8.230 nan 0.000 0.442 324 P HA 0.049 nan 4.420 nan 0.000 0.240 324 P C -0.188 176.770 177.300 -0.570 0.000 1.190 324 P CA 0.695 63.519 63.100 -0.460 0.000 0.781 324 P CB 0.328 31.436 31.700 -0.988 0.000 0.931 325 F N -0.265 119.696 119.950 0.018 0.000 2.579 325 F HA 0.407 4.935 4.527 0.001 0.000 0.324 325 F C 0.913 176.727 175.800 0.024 0.000 1.058 325 F CA -1.657 56.355 58.000 0.020 0.000 0.944 325 F CB 0.594 39.598 39.000 0.007 0.000 1.245 325 F HN -0.291 nan 8.300 nan 0.000 0.477 326 Q N 1.077 121.027 119.800 0.248 0.000 2.315 326 Q HA 0.101 4.442 4.340 0.001 0.000 0.289 326 Q C -0.650 175.434 176.000 0.140 0.000 1.044 326 Q CA 0.188 56.078 55.803 0.145 0.000 0.920 326 Q CB 0.583 29.391 28.738 0.116 0.000 1.214 326 Q HN 0.737 nan 8.270 nan 0.000 0.392 327 T N 5.378 119.993 114.554 0.102 0.000 2.884 327 T HA 0.412 4.763 4.350 0.001 0.000 0.298 327 T C -0.259 174.501 174.700 0.100 0.000 0.998 327 T CA -0.315 61.846 62.100 0.101 0.000 1.124 327 T CB 0.440 69.350 68.868 0.070 0.000 0.931 327 T HN 0.717 nan 8.240 nan 0.000 0.531 328 R N 0.335 120.915 120.500 0.134 0.000 2.781 328 R HA 0.696 5.037 4.340 0.001 0.000 0.269 328 R C -0.514 175.863 176.300 0.128 0.000 1.025 328 R CA -1.002 55.159 56.100 0.101 0.000 0.914 328 R CB 0.925 31.267 30.300 0.071 0.000 1.236 328 R HN 0.585 nan 8.270 nan 0.000 0.465 329 S N 0.557 116.278 115.700 0.035 0.000 2.655 329 S HA 0.177 4.648 4.470 0.001 0.000 0.265 329 S C 0.080 174.494 174.600 -0.312 0.000 1.240 329 S CA -0.841 57.347 58.200 -0.019 0.000 0.986 329 S CB 0.618 63.804 63.200 -0.023 0.000 0.985 329 S HN 0.675 nan 8.310 nan 0.000 0.562 330 N N 2.466 120.771 118.700 -0.659 0.000 2.365 330 N HA 0.066 4.807 4.740 0.001 0.000 0.265 330 N C -1.209 174.024 175.510 -0.461 0.000 1.288 330 N CA -1.540 50.869 53.050 -1.068 0.000 0.869 330 N CB 0.604 38.678 38.487 -0.689 0.000 1.071 330 N HN 0.464 nan 8.380 nan 0.000 0.480 331 P HA -0.002 nan 4.420 nan 0.000 0.231 331 P C 0.275 177.468 177.300 -0.179 0.000 1.168 331 P CA 0.926 63.929 63.100 -0.161 0.000 0.779 331 P CB 0.030 31.688 31.700 -0.069 0.000 0.844 332 I N -3.922 116.454 120.570 -0.323 0.000 2.956 332 I HA 0.392 4.563 4.170 0.001 0.000 0.311 332 I C -1.994 173.718 176.117 -0.674 0.000 1.436 332 I CA -2.717 58.217 61.300 -0.610 0.000 0.872 332 I CB 1.362 38.767 38.000 -0.992 0.000 2.099 332 I HN -0.343 nan 8.210 nan 0.000 0.624 333 P HA -0.196 nan 4.420 nan 0.000 0.220 333 P C 1.528 178.768 177.300 -0.099 0.000 1.144 333 P CA 1.637 64.634 63.100 -0.171 0.000 0.800 333 P CB -0.246 31.414 31.700 -0.067 0.000 0.772 334 W N -0.101 121.220 121.300 0.036 0.000 2.424 334 W HA -0.066 4.594 4.660 0.001 0.000 0.264 334 W C 1.680 178.291 176.519 0.154 0.000 1.229 334 W CA -0.034 57.356 57.345 0.075 0.000 1.208 334 W CB -1.737 27.781 29.460 0.098 0.000 1.127 334 W HN -0.064 nan 8.180 nan 0.000 0.588 335 I N 2.322 122.761 120.570 -0.218 0.000 2.676 335 I HA -0.264 3.907 4.170 0.001 0.000 0.259 335 I C 1.764 177.965 176.117 0.141 0.000 1.194 335 I CA 1.112 62.411 61.300 -0.003 0.000 1.473 335 I CB -0.292 37.451 38.000 -0.427 0.000 1.096 335 I HN -0.154 nan 8.210 nan 0.000 0.443 336 N N 0.449 119.178 118.700 0.048 0.000 2.364 336 N HA -0.147 4.593 4.740 0.001 0.000 0.183 336 N C 1.601 177.071 175.510 -0.066 0.000 1.022 336 N CA 1.471 54.539 53.050 0.030 0.000 0.883 336 N CB -0.540 37.959 38.487 0.020 0.000 0.965 336 N HN 0.339 nan 8.380 nan 0.000 0.438 337 T N -0.511 113.962 114.554 -0.135 0.000 2.833 337 T HA -0.106 4.244 4.350 0.001 0.000 0.269 337 T C 1.182 175.438 174.700 -0.739 0.000 1.054 337 T CA 1.018 62.848 62.100 -0.450 0.000 1.135 337 T CB -0.171 68.335 68.868 -0.604 0.000 0.869 337 T HN 0.461 nan 8.240 nan 0.000 0.466 338 W N 0.524 121.630 121.300 -0.324 0.000 2.996 338 W HA 0.414 5.075 4.660 0.002 0.000 0.270 338 W C 0.192 176.360 176.519 -0.585 0.000 1.280 338 W CA -0.473 56.447 57.345 -0.710 0.000 1.549 338 W CB 0.001 28.484 29.460 -1.629 0.000 1.079 338 W HN 0.026 nan 8.180 nan 0.000 0.629 339 L N 2.474 123.630 121.223 -0.112 0.000 2.352 339 L HA 0.195 4.535 4.340 0.001 0.000 0.272 339 L C 0.752 177.601 176.870 -0.034 0.000 1.109 339 L CA -0.624 54.217 54.840 0.001 0.000 0.952 339 L CB 0.231 42.411 42.059 0.202 0.000 1.314 339 L HN -0.194 nan 8.230 nan 0.000 0.427 340 V N -0.460 119.394 119.914 -0.100 0.000 2.248 340 V HA 0.344 4.465 4.120 0.001 0.000 0.309 340 V C 0.393 176.459 176.094 -0.046 0.000 1.722 340 V CA 0.261 62.499 62.300 -0.102 0.000 1.693 340 V CB -0.936 30.789 31.823 -0.163 0.000 1.470 340 V HN 0.651 nan 8.190 nan 0.000 0.518 341 S N 0.000 115.712 115.700 0.020 0.000 2.498 341 S HA 0.000 4.471 4.470 0.001 0.000 0.327 341 S CA 0.000 58.241 58.200 0.069 0.000 1.107 341 S CB 0.000 63.269 63.200 0.116 0.000 0.593 341 S HN 0.000 nan 8.310 nan 0.000 0.517