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 2vza_1_B DATA FIRST_RESID 11 DATA SEQUENCE TEIISPHHYV YPNTTTLKNK YGIKNLNAFL EKCSHDTAKA MINLREESLP DATA SEQUENCE EYFDTAYLCH IHQQLFKNTF EWAGYLRHIP FTFADGTTAA MPEMKRTGWK DATA SEQUENCE NAFAIGDEIQ EGLQRLDQTL AEKNNLQGLT REEFNSEAIE LFNSLNQLHP DATA SEQUENCE FREGNGRTQR LFFENLAKAA GHQLNFSLIT KERMMVASVA VAENGDLEPM DATA SEQUENCE QHLFEDISNP EKIRLLKEFM HTMKNTGRNV NDRPVMVAKE GETYTGTYRG DATA SEQUENCE AGLEGFALNV KGAYIIGNID HLPPEQLKIL KPGDKITFTA PKAHHH 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 11 T HA 0.000 nan 4.350 nan 0.000 0.228 11 T C 0.000 174.690 174.700 -0.017 0.000 1.109 11 T CA 0.000 62.096 62.100 -0.006 0.000 1.349 11 T CB 0.000 68.841 68.868 -0.046 0.000 0.612 12 E N 0.813 120.981 120.200 -0.054 0.000 2.358 12 E HA -0.125 4.225 4.350 0.001 0.000 0.246 12 E C -0.627 175.957 176.600 -0.027 0.000 1.127 12 E CA 0.994 57.362 56.400 -0.053 0.000 0.726 12 E CB -1.831 27.844 29.700 -0.042 0.000 1.272 12 E HN 0.620 nan 8.360 nan 0.000 0.390 13 I N -2.117 118.448 120.570 -0.008 0.000 2.548 13 I HA 0.423 4.594 4.170 0.001 0.000 0.287 13 I C 0.549 176.684 176.117 0.030 0.000 1.103 13 I CA -1.002 60.307 61.300 0.016 0.000 1.049 13 I CB 1.072 39.097 38.000 0.042 0.000 1.232 13 I HN -0.073 nan 8.210 nan 0.000 0.429 14 I N 4.176 124.741 120.570 -0.009 0.000 2.598 14 I HA 0.185 4.356 4.170 0.001 0.000 0.284 14 I C 0.675 176.785 176.117 -0.013 0.000 1.140 14 I CA 0.726 62.015 61.300 -0.018 0.000 1.420 14 I CB 0.876 38.847 38.000 -0.048 0.000 1.387 14 I HN 0.722 nan 8.210 nan 0.000 0.553 15 S N 6.884 122.575 115.700 -0.016 0.000 2.536 15 S HA 0.441 4.911 4.470 0.001 0.000 0.271 15 S C -2.097 172.374 174.600 -0.215 0.000 1.134 15 S CA -1.217 56.875 58.200 -0.181 0.000 0.897 15 S CB 2.022 64.910 63.200 -0.520 0.000 1.094 15 S HN 0.260 nan 8.310 nan 0.000 0.473 16 P HA -0.092 nan 4.420 nan 0.000 0.218 16 P C 0.736 178.045 177.300 0.015 0.000 1.148 16 P CA 1.354 64.469 63.100 0.026 0.000 0.822 16 P CB -0.252 31.490 31.700 0.069 0.000 0.784 17 H N -3.443 115.563 119.070 -0.107 0.000 2.556 17 H HA 0.030 4.586 4.556 0.001 0.000 0.268 17 H C 1.234 176.446 175.328 -0.193 0.000 0.996 17 H CA 0.824 56.790 56.048 -0.138 0.000 1.157 17 H CB -1.564 28.101 29.762 -0.162 0.000 1.355 17 H HN 0.300 nan 8.280 nan 0.000 0.597 18 H N -1.174 117.723 119.070 -0.290 0.000 2.555 18 H HA -0.000 4.556 4.556 0.001 0.000 0.269 18 H C 0.723 175.886 175.328 -0.276 0.000 0.988 18 H CA 0.443 56.329 56.048 -0.271 0.000 1.178 18 H CB 0.112 29.704 29.762 -0.282 0.000 1.373 18 H HN 0.367 nan 8.280 nan 0.000 0.588 19 Y N 0.007 120.298 120.300 -0.016 0.000 2.373 19 Y HA -0.047 4.504 4.550 0.000 0.000 0.293 19 Y C 0.901 176.706 175.900 -0.159 0.000 1.129 19 Y CA 0.349 58.433 58.100 -0.026 0.000 1.226 19 Y CB 0.318 38.720 38.460 -0.097 0.000 1.000 19 Y HN -0.051 nan 8.280 nan 0.000 0.549 20 V N -0.727 119.187 119.914 0.000 0.000 2.713 20 V HA 0.139 4.260 4.120 0.001 0.000 0.307 20 V C -0.587 175.430 176.094 -0.129 0.000 1.052 20 V CA -1.613 60.649 62.300 -0.063 0.000 0.967 20 V CB 0.980 32.830 31.823 0.045 0.000 1.019 20 V HN -0.059 nan 8.190 nan 0.000 0.459 21 Y N 3.364 123.644 120.300 -0.033 0.000 2.578 21 Y HA 0.180 4.731 4.550 0.001 0.000 0.339 21 Y C -1.825 174.075 175.900 -0.001 0.000 1.231 21 Y CA -1.458 56.622 58.100 -0.033 0.000 1.461 21 Y CB -0.248 38.193 38.460 -0.032 0.000 1.323 21 Y HN 0.440 nan 8.280 nan 0.000 0.590 22 P HA -0.012 nan 4.420 nan 0.000 0.267 22 P C -0.381 176.970 177.300 0.086 0.000 1.200 22 P CA 0.294 63.459 63.100 0.107 0.000 0.772 22 P CB 0.383 32.139 31.700 0.095 0.000 0.855 23 N N -1.452 117.277 118.700 0.049 0.000 2.741 23 N HA -0.141 4.599 4.740 0.001 0.000 0.250 23 N C 0.003 175.539 175.510 0.044 0.000 1.115 23 N CA 1.766 54.836 53.050 0.033 0.000 0.724 23 N CB -2.238 36.263 38.487 0.024 0.000 1.090 23 N HN 0.693 nan 8.380 nan 0.000 0.558 24 T N -6.327 108.267 114.554 0.066 0.000 2.754 24 T HA 0.690 5.041 4.350 0.001 0.000 0.296 24 T C 0.637 175.385 174.700 0.080 0.000 1.205 24 T CA -0.028 62.119 62.100 0.079 0.000 1.009 24 T CB 1.831 70.768 68.868 0.115 0.000 1.368 24 T HN 0.155 nan 8.240 nan 0.000 0.509 25 T N -1.766 112.841 114.554 0.089 0.000 3.200 25 T HA 0.330 4.680 4.350 0.001 0.000 0.284 25 T C 0.582 175.349 174.700 0.111 0.000 1.009 25 T CA 0.282 62.435 62.100 0.089 0.000 0.907 25 T CB -0.593 68.323 68.868 0.080 0.000 1.120 25 T HN 1.089 nan 8.240 nan 0.000 0.534 26 T N 1.239 115.870 114.554 0.129 0.000 2.744 26 T HA 0.617 4.968 4.350 0.001 0.000 0.291 26 T C 0.122 174.839 174.700 0.028 0.000 0.957 26 T CA -0.819 61.345 62.100 0.107 0.000 1.002 26 T CB 0.412 69.357 68.868 0.127 0.000 0.919 26 T HN 0.319 nan 8.240 nan 0.000 0.468 27 L N 3.724 124.895 121.223 -0.087 0.000 2.540 27 L HA 0.172 4.512 4.340 0.001 0.000 0.276 27 L C 1.184 177.920 176.870 -0.223 0.000 1.212 27 L CA -0.217 54.587 54.840 -0.061 0.000 0.893 27 L CB 0.319 42.482 42.059 0.174 0.000 1.138 27 L HN 0.657 nan 8.230 nan 0.000 0.491 28 K N 3.225 123.402 120.400 -0.372 0.000 2.484 28 K HA -0.010 4.310 4.320 0.001 0.000 0.280 28 K C -0.410 176.180 176.600 -0.016 0.000 1.013 28 K CA 0.224 56.083 56.287 -0.713 0.000 1.029 28 K CB 0.073 32.084 32.500 -0.815 0.000 0.902 28 K HN 0.608 nan 8.250 nan 0.000 0.481 29 N N 0.554 119.289 118.700 0.059 0.000 2.357 29 N HA 0.173 4.913 4.740 0.001 0.000 0.284 29 N C -0.368 175.168 175.510 0.044 0.000 1.236 29 N CA -1.035 52.079 53.050 0.106 0.000 0.774 29 N CB 1.128 39.698 38.487 0.138 0.000 1.534 29 N HN 0.157 nan 8.380 nan 0.000 0.478 30 K N -0.591 119.690 120.400 -0.199 0.000 2.362 30 K HA -0.056 4.265 4.320 0.001 0.000 0.200 30 K C 0.330 176.841 176.600 -0.148 0.000 1.046 30 K CA 1.159 57.329 56.287 -0.195 0.000 0.952 30 K CB -0.323 31.991 32.500 -0.309 0.000 0.753 30 K HN 0.490 nan 8.250 nan 0.000 0.466 31 Y N -0.081 120.289 120.300 0.118 0.000 2.395 31 Y HA 0.057 4.608 4.550 0.001 0.000 0.293 31 Y C 1.659 177.621 175.900 0.103 0.000 1.123 31 Y CA 0.591 58.754 58.100 0.104 0.000 1.227 31 Y CB -0.345 38.191 38.460 0.126 0.000 1.012 31 Y HN 0.179 nan 8.280 nan 0.000 0.552 32 G N 0.878 109.836 108.800 0.263 0.000 2.182 32 G HA2 -0.290 3.671 3.960 0.001 0.000 0.248 32 G HA3 -0.290 3.671 3.960 0.001 0.000 0.248 32 G C -0.154 174.798 174.900 0.087 0.000 1.042 32 G CA 0.082 45.292 45.100 0.183 0.000 0.775 32 G HN 0.355 nan 8.290 nan 0.000 0.501 33 I N 0.234 120.905 120.570 0.168 0.000 2.307 33 I HA 0.237 4.407 4.170 0.001 0.000 0.287 33 I C 1.432 177.537 176.117 -0.021 0.000 1.054 33 I CA -0.633 60.726 61.300 0.099 0.000 1.218 33 I CB 1.113 39.255 38.000 0.236 0.000 1.398 33 I HN 0.051 nan 8.210 nan 0.000 0.475 34 K N 3.237 123.489 120.400 -0.246 0.000 2.228 34 K HA -0.059 4.261 4.320 0.001 0.000 0.202 34 K C 0.762 177.327 176.600 -0.059 0.000 1.051 34 K CA 0.442 56.512 56.287 -0.362 0.000 0.960 34 K CB -0.105 32.111 32.500 -0.472 0.000 0.743 34 K HN 0.489 nan 8.250 nan 0.000 0.458 35 N N 1.599 120.302 118.700 0.005 0.000 2.468 35 N HA -0.049 4.691 4.740 0.001 0.000 0.265 35 N C 0.891 176.497 175.510 0.161 0.000 1.199 35 N CA -0.172 52.918 53.050 0.066 0.000 0.928 35 N CB 0.596 39.114 38.487 0.052 0.000 1.059 35 N HN 0.037 nan 8.380 nan 0.000 0.467 36 L N 3.848 125.169 121.223 0.162 0.000 1.976 36 L HA -0.206 4.135 4.340 0.001 0.000 0.209 36 L C 1.509 178.537 176.870 0.263 0.000 1.071 36 L CA 1.284 56.271 54.840 0.246 0.000 0.746 36 L CB -0.285 41.882 42.059 0.180 0.000 0.890 36 L HN 0.710 nan 8.230 nan 0.000 0.432 37 N N 0.174 118.966 118.700 0.153 0.000 2.142 37 N HA -0.138 4.602 4.740 0.001 0.000 0.186 37 N C 1.787 177.341 175.510 0.073 0.000 1.023 37 N CA 1.445 54.554 53.050 0.098 0.000 0.852 37 N CB -0.466 38.058 38.487 0.062 0.000 0.998 37 N HN 0.413 nan 8.380 nan 0.000 0.424 38 A N 1.129 123.999 122.820 0.084 0.000 1.892 38 A HA -0.193 4.127 4.320 0.001 0.000 0.218 38 A C 2.127 179.750 177.584 0.065 0.000 1.188 38 A CA 1.386 53.454 52.037 0.051 0.000 0.631 38 A CB -1.073 17.960 19.000 0.055 0.000 0.822 38 A HN 0.332 nan 8.150 nan 0.000 0.447 39 F N 0.687 120.652 119.950 0.026 0.000 2.075 39 F HA -0.152 4.376 4.527 0.000 0.000 0.297 39 F C 1.873 177.701 175.800 0.046 0.000 1.113 39 F CA 1.831 59.867 58.000 0.060 0.000 1.218 39 F CB -0.609 38.487 39.000 0.160 0.000 0.984 39 F HN 0.142 nan 8.300 nan 0.000 0.472 40 L N 0.279 121.297 121.223 -0.341 0.000 2.042 40 L HA -0.239 4.102 4.340 0.001 0.000 0.210 40 L C 2.606 179.307 176.870 -0.282 0.000 1.076 40 L CA 2.016 56.606 54.840 -0.417 0.000 0.749 40 L CB -0.916 41.085 42.059 -0.096 0.000 0.893 40 L HN 0.326 nan 8.230 nan 0.000 0.432 41 E N 0.169 120.266 120.200 -0.171 0.000 2.031 41 E HA -0.251 4.099 4.350 0.001 0.000 0.193 41 E C 2.287 178.783 176.600 -0.173 0.000 0.994 41 E CA 1.065 57.388 56.400 -0.129 0.000 0.800 41 E CB 0.123 29.769 29.700 -0.090 0.000 0.752 41 E HN 0.140 nan 8.360 nan 0.000 0.447 42 K N 0.776 121.020 120.400 -0.261 0.000 2.026 42 K HA -0.156 4.164 4.320 0.001 0.000 0.208 42 K C 2.330 178.715 176.600 -0.359 0.000 1.048 42 K CA 1.221 57.275 56.287 -0.388 0.000 0.929 42 K CB -1.032 31.091 32.500 -0.627 0.000 0.713 42 K HN 0.332 nan 8.250 nan 0.000 0.439 43 C N 0.459 119.528 119.300 -0.386 0.000 2.429 43 C HA -0.068 4.392 4.460 0.001 0.000 0.277 43 C C 3.025 177.925 174.990 -0.151 0.000 1.262 43 C CA 1.806 60.675 59.018 -0.248 0.000 1.733 43 C CB -1.002 26.390 27.740 -0.581 0.000 2.010 43 C HN 0.551 nan 8.230 nan 0.000 0.483 44 S N -1.209 114.397 115.700 -0.156 0.000 2.368 44 S HA -0.237 4.233 4.470 0.001 0.000 0.224 44 S C 1.827 176.380 174.600 -0.077 0.000 1.029 44 S CA 1.920 60.063 58.200 -0.095 0.000 0.988 44 S CB -0.794 62.362 63.200 -0.074 0.000 0.838 44 S HN 0.902 nan 8.310 nan 0.000 0.462 45 H N 0.691 119.674 119.070 -0.145 0.000 2.353 45 H HA -0.091 4.465 4.556 0.001 0.000 0.298 45 H C 1.638 176.894 175.328 -0.120 0.000 1.103 45 H CA 2.389 58.362 56.048 -0.125 0.000 1.293 45 H CB -0.283 29.399 29.762 -0.134 0.000 1.372 45 H HN 0.377 nan 8.280 nan 0.000 0.501 46 D N -1.162 119.233 120.400 -0.009 0.000 2.103 46 D HA -0.117 4.523 4.640 0.001 0.000 0.199 46 D C 2.363 178.563 176.300 -0.166 0.000 0.978 46 D CA 2.014 55.991 54.000 -0.038 0.000 0.829 46 D CB -0.651 40.189 40.800 0.067 0.000 0.981 46 D HN 0.615 nan 8.370 nan 0.000 0.464 47 T N -1.150 113.271 114.554 -0.223 0.000 2.881 47 T HA -0.025 4.325 4.350 0.001 0.000 0.270 47 T C 2.027 176.562 174.700 -0.275 0.000 1.068 47 T CA 1.193 63.076 62.100 -0.363 0.000 1.131 47 T CB -0.326 68.261 68.868 -0.467 0.000 0.871 47 T HN 0.087 nan 8.240 nan 0.000 0.479 48 A N 2.335 125.022 122.820 -0.222 0.000 1.858 48 A HA -0.053 4.267 4.320 0.001 0.000 0.216 48 A C 2.459 179.921 177.584 -0.203 0.000 1.190 48 A CA 1.608 53.524 52.037 -0.201 0.000 0.617 48 A CB -0.611 18.259 19.000 -0.217 0.000 0.827 48 A HN 0.533 nan 8.150 nan 0.000 0.443 49 K N -0.383 119.876 120.400 -0.234 0.000 2.063 49 K HA -0.097 4.223 4.320 0.001 0.000 0.208 49 K C 2.320 178.828 176.600 -0.153 0.000 1.048 49 K CA 1.137 57.313 56.287 -0.186 0.000 0.928 49 K CB -0.352 32.046 32.500 -0.171 0.000 0.713 49 K HN 0.449 nan 8.250 nan 0.000 0.442 50 A N 1.366 124.076 122.820 -0.183 0.000 1.908 50 A HA -0.198 4.122 4.320 0.001 0.000 0.218 50 A C 2.141 179.621 177.584 -0.173 0.000 1.181 50 A CA 1.452 53.373 52.037 -0.193 0.000 0.627 50 A CB -0.383 18.448 19.000 -0.281 0.000 0.818 50 A HN 0.153 nan 8.150 nan 0.000 0.445 51 M N -0.963 118.532 119.600 -0.176 0.000 2.080 51 M HA -0.143 4.338 4.480 0.001 0.000 0.260 51 M C 2.131 178.381 176.300 -0.083 0.000 1.068 51 M CA 1.462 56.686 55.300 -0.128 0.000 1.109 51 M CB -1.166 31.366 32.600 -0.114 0.000 1.342 51 M HN 0.361 nan 8.290 nan 0.000 0.405 52 I N 1.208 121.727 120.570 -0.085 0.000 2.194 52 I HA -0.330 3.841 4.170 0.001 0.000 0.246 52 I C 2.067 178.155 176.117 -0.049 0.000 1.093 52 I CA 1.459 62.722 61.300 -0.061 0.000 1.355 52 I CB -0.932 37.027 38.000 -0.068 0.000 1.046 52 I HN 0.329 nan 8.210 nan 0.000 0.413 53 N N 0.010 118.673 118.700 -0.062 0.000 2.171 53 N HA -0.072 4.669 4.740 0.001 0.000 0.184 53 N C 2.024 177.514 175.510 -0.033 0.000 1.021 53 N CA 1.040 54.061 53.050 -0.047 0.000 0.854 53 N CB -0.471 37.982 38.487 -0.058 0.000 0.994 53 N HN 0.300 nan 8.380 nan 0.000 0.426 54 L N 1.025 122.218 121.223 -0.050 0.000 2.042 54 L HA -0.109 4.231 4.340 0.001 0.000 0.210 54 L C 2.328 179.207 176.870 0.016 0.000 1.076 54 L CA 1.121 55.944 54.840 -0.027 0.000 0.749 54 L CB -0.168 41.852 42.059 -0.066 0.000 0.893 54 L HN 0.144 nan 8.230 nan 0.000 0.432 55 R N -0.503 120.003 120.500 0.009 0.000 2.200 55 R HA -0.155 4.185 4.340 0.001 0.000 0.234 55 R C 2.035 178.352 176.300 0.029 0.000 1.127 55 R CA 0.875 56.993 56.100 0.030 0.000 0.989 55 R CB -0.158 30.153 30.300 0.019 0.000 0.869 55 R HN 0.414 nan 8.270 nan 0.000 0.459 56 E N 1.187 121.397 120.200 0.015 0.000 2.107 56 E HA -0.120 4.231 4.350 0.001 0.000 0.191 56 E C 0.592 177.206 176.600 0.024 0.000 0.982 56 E CA 0.618 57.026 56.400 0.013 0.000 0.809 56 E CB -0.101 29.601 29.700 0.003 0.000 0.756 56 E HN 0.560 nan 8.360 nan 0.000 0.459 57 E N 1.136 121.359 120.200 0.038 0.000 2.404 57 E HA 0.137 4.487 4.350 0.001 0.000 0.261 57 E C -0.390 176.238 176.600 0.046 0.000 1.074 57 E CA -0.243 56.186 56.400 0.049 0.000 0.917 57 E CB 0.661 30.411 29.700 0.083 0.000 0.965 57 E HN -0.302 nan 8.360 nan 0.000 0.433 58 S N 1.596 117.310 115.700 0.023 0.000 2.573 58 S HA 0.095 4.565 4.470 0.001 0.000 0.277 58 S C 0.359 174.948 174.600 -0.018 0.000 1.346 58 S CA -0.525 57.672 58.200 -0.005 0.000 1.034 58 S CB 0.182 63.364 63.200 -0.031 0.000 0.879 58 S HN 0.355 nan 8.310 nan 0.000 0.528 59 L N 3.737 124.934 121.223 -0.044 0.000 2.417 59 L HA 0.375 4.715 4.340 0.001 0.000 0.268 59 L C -1.601 175.109 176.870 -0.266 0.000 1.158 59 L CA -1.624 53.146 54.840 -0.117 0.000 0.819 59 L CB -0.118 41.931 42.059 -0.016 0.000 1.112 59 L HN 0.453 nan 8.230 nan 0.000 0.458 60 P HA 0.147 nan 4.420 nan 0.000 0.278 60 P C -0.081 176.928 177.300 -0.485 0.000 1.258 60 P CA -0.658 62.089 63.100 -0.589 0.000 0.811 60 P CB 0.882 31.991 31.700 -0.986 0.000 1.063 61 E N 0.328 120.293 120.200 -0.393 0.000 2.106 61 E HA -0.143 4.207 4.350 0.001 0.000 0.192 61 E C -0.324 175.948 176.600 -0.546 0.000 0.984 61 E CA 1.136 57.262 56.400 -0.455 0.000 0.806 61 E CB -0.411 28.974 29.700 -0.525 0.000 0.750 61 E HN 0.446 nan 8.360 nan 0.000 0.458 62 Y N -0.598 119.567 120.300 -0.224 0.000 2.485 62 Y HA 0.425 4.975 4.550 0.000 0.000 0.345 62 Y C -0.765 174.935 175.900 -0.334 0.000 0.998 62 Y CA -1.366 56.654 58.100 -0.134 0.000 1.059 62 Y CB 1.410 39.833 38.460 -0.061 0.000 1.234 62 Y HN -0.141 nan 8.280 nan 0.000 0.461 63 F N 3.505 123.494 119.950 0.065 0.000 2.332 63 F HA 0.361 4.888 4.527 0.001 0.000 0.368 63 F C -0.423 175.533 175.800 0.259 0.000 1.110 63 F CA -0.575 57.433 58.000 0.012 0.000 1.087 63 F CB 0.705 39.627 39.000 -0.130 0.000 1.235 63 F HN 0.553 nan 8.300 nan 0.000 0.470 64 D N -1.081 119.593 120.400 0.455 0.000 2.744 64 D HA 0.189 4.829 4.640 0.001 0.000 0.304 64 D C 0.818 177.368 176.300 0.417 0.000 1.179 64 D CA -0.487 53.741 54.000 0.380 0.000 1.024 64 D CB 0.364 41.279 40.800 0.192 0.000 1.453 64 D HN 0.254 nan 8.370 nan 0.000 0.529 65 T N -3.001 111.689 114.554 0.227 0.000 2.881 65 T HA -0.045 4.305 4.350 0.001 0.000 0.270 65 T C 1.943 176.763 174.700 0.200 0.000 1.068 65 T CA 1.473 63.669 62.100 0.161 0.000 1.131 65 T CB -0.730 68.173 68.868 0.059 0.000 0.871 65 T HN 0.576 nan 8.240 nan 0.000 0.479 66 A N 0.812 123.745 122.820 0.188 0.000 1.892 66 A HA -0.101 4.219 4.320 0.001 0.000 0.218 66 A C 2.183 179.928 177.584 0.267 0.000 1.188 66 A CA 1.803 53.946 52.037 0.176 0.000 0.631 66 A CB -1.295 17.779 19.000 0.124 0.000 0.822 66 A HN 0.613 nan 8.150 nan 0.000 0.447 67 Y N -0.103 120.312 120.300 0.192 0.000 2.220 67 Y HA -0.070 4.480 4.550 0.001 0.000 0.291 67 Y C 2.042 178.172 175.900 0.382 0.000 1.129 67 Y CA 1.240 59.471 58.100 0.218 0.000 1.161 67 Y CB -0.344 38.161 38.460 0.076 0.000 0.997 67 Y HN 0.247 nan 8.280 nan 0.000 0.522 68 L N -0.990 120.510 121.223 0.463 0.000 2.013 68 L HA -0.344 3.996 4.340 0.001 0.000 0.212 68 L C 2.308 179.351 176.870 0.288 0.000 1.073 68 L CA 2.127 57.179 54.840 0.353 0.000 0.753 68 L CB -0.733 41.434 42.059 0.180 0.000 0.890 68 L HN 0.409 nan 8.230 nan 0.000 0.432 69 C N -1.422 118.071 119.300 0.323 0.000 2.440 69 C HA -0.161 4.299 4.460 0.001 0.000 0.278 69 C C 2.595 177.684 174.990 0.165 0.000 1.295 69 C CA 0.803 60.010 59.018 0.316 0.000 1.738 69 C CB -1.169 26.710 27.740 0.231 0.000 1.987 69 C HN 0.659 nan 8.230 nan 0.000 0.492 70 H N 0.967 120.061 119.070 0.040 0.000 2.319 70 H HA -0.092 4.465 4.556 0.001 0.000 0.299 70 H C 1.916 177.193 175.328 -0.084 0.000 1.092 70 H CA 1.913 57.949 56.048 -0.019 0.000 1.302 70 H CB -0.339 29.421 29.762 -0.003 0.000 1.373 70 H HN 0.431 nan 8.280 nan 0.000 0.497 71 I N -0.193 120.246 120.570 -0.219 0.000 2.163 71 I HA -0.351 3.819 4.170 0.001 0.000 0.243 71 I C 2.626 178.618 176.117 -0.208 0.000 1.085 71 I CA 1.744 62.881 61.300 -0.271 0.000 1.347 71 I CB -0.553 37.327 38.000 -0.201 0.000 1.044 71 I HN 0.482 nan 8.210 nan 0.000 0.408 72 H N 0.831 119.758 119.070 -0.238 0.000 2.321 72 H HA -0.208 4.348 4.556 0.001 0.000 0.300 72 H C 2.224 177.497 175.328 -0.091 0.000 1.087 72 H CA 1.794 57.690 56.048 -0.254 0.000 1.319 72 H CB -0.041 29.243 29.762 -0.796 0.000 1.379 72 H HN 0.321 nan 8.280 nan 0.000 0.501 73 Q N 0.419 120.236 119.800 0.028 0.000 2.096 73 Q HA -0.160 4.180 4.340 0.001 0.000 0.204 73 Q C 2.086 178.016 176.000 -0.116 0.000 0.982 73 Q CA 1.438 57.243 55.803 0.002 0.000 0.850 73 Q CB 0.084 28.814 28.738 -0.012 0.000 0.901 73 Q HN 0.553 nan 8.270 nan 0.000 0.422 74 Q N -0.106 119.539 119.800 -0.258 0.000 2.137 74 Q HA 0.010 4.351 4.340 0.001 0.000 0.198 74 Q C 2.354 178.177 176.000 -0.295 0.000 0.960 74 Q CA 0.588 56.219 55.803 -0.287 0.000 0.847 74 Q CB -0.106 28.389 28.738 -0.405 0.000 0.915 74 Q HN 0.408 nan 8.270 nan 0.000 0.448 75 L N -0.925 120.063 121.223 -0.392 0.000 2.141 75 L HA -0.098 4.242 4.340 0.001 0.000 0.209 75 L C 0.960 177.345 176.870 -0.807 0.000 1.094 75 L CA 0.981 55.441 54.840 -0.634 0.000 0.763 75 L CB -0.085 41.467 42.059 -0.845 0.000 0.908 75 L HN 0.101 nan 8.230 nan 0.000 0.437 76 F N -0.877 118.884 119.950 -0.315 0.000 2.735 76 F HA 0.117 4.644 4.527 0.000 0.000 0.304 76 F C 1.743 177.382 175.800 -0.268 0.000 1.119 76 F CA -0.537 57.267 58.000 -0.326 0.000 1.280 76 F CB -0.115 38.668 39.000 -0.362 0.000 0.994 76 F HN -0.059 nan 8.300 nan 0.000 0.520 77 K N -0.507 119.835 120.400 -0.097 0.000 2.097 77 K HA -0.132 4.188 4.320 0.001 0.000 0.206 77 K C 0.983 177.523 176.600 -0.100 0.000 1.049 77 K CA 1.785 58.028 56.287 -0.073 0.000 0.933 77 K CB -0.205 32.256 32.500 -0.066 0.000 0.717 77 K HN 0.050 nan 8.250 nan 0.000 0.442 78 N N -0.082 118.542 118.700 -0.126 0.000 2.398 78 N HA 0.026 4.766 4.740 0.001 0.000 0.188 78 N C 0.525 175.818 175.510 -0.362 0.000 1.122 78 N CA 0.802 53.764 53.050 -0.147 0.000 0.866 78 N CB 0.740 39.205 38.487 -0.036 0.000 0.970 78 N HN 0.330 nan 8.380 nan 0.000 0.462 79 T N -0.938 113.376 114.554 -0.400 0.000 3.114 79 T HA 0.288 4.638 4.350 0.001 0.000 0.240 79 T C 0.262 174.547 174.700 -0.691 0.000 0.983 79 T CA 0.247 61.934 62.100 -0.689 0.000 1.151 79 T CB 0.347 68.867 68.868 -0.579 0.000 0.974 79 T HN -0.048 nan 8.240 nan 0.000 0.442 80 F N 1.580 121.337 119.950 -0.321 0.000 2.469 80 F HA 0.420 4.947 4.527 0.000 0.000 0.332 80 F C 1.287 176.798 175.800 -0.482 0.000 1.103 80 F CA -0.980 56.659 58.000 -0.601 0.000 0.979 80 F CB 1.847 39.984 39.000 -1.438 0.000 1.137 80 F HN -0.010 nan 8.300 nan 0.000 0.463 81 E N 2.412 122.537 120.200 -0.126 0.000 2.204 81 E HA -0.144 4.206 4.350 0.001 0.000 0.194 81 E C 0.945 177.444 176.600 -0.167 0.000 0.989 81 E CA 1.005 57.413 56.400 0.013 0.000 0.824 81 E CB 0.052 29.930 29.700 0.297 0.000 0.756 81 E HN 0.685 nan 8.360 nan 0.000 0.477 82 W N -0.559 120.441 121.300 -0.500 0.000 3.305 82 W HA 0.596 5.256 4.660 0.000 0.000 0.392 82 W C 1.123 177.631 176.519 -0.018 0.000 1.121 82 W CA 0.048 56.885 57.345 -0.847 0.000 1.909 82 W CB -0.458 28.127 29.460 -1.458 0.000 1.065 82 W HN -0.100 nan 8.180 nan 0.000 0.714 83 A N 2.560 125.379 122.820 -0.002 0.000 1.896 83 A HA -0.184 4.136 4.320 0.001 0.000 0.220 83 A C 2.301 180.117 177.584 0.386 0.000 1.206 83 A CA 2.783 54.906 52.037 0.144 0.000 0.647 83 A CB -1.474 17.575 19.000 0.082 0.000 0.828 83 A HN 0.428 nan 8.150 nan 0.000 0.455 84 G N -2.823 106.106 108.800 0.214 0.000 2.744 84 G HA2 0.225 4.185 3.960 0.001 0.000 0.211 84 G HA3 0.225 4.185 3.960 0.001 0.000 0.211 84 G C 0.236 175.133 174.900 -0.005 0.000 1.143 84 G CA 0.132 45.254 45.100 0.036 0.000 0.788 84 G HN 0.474 nan 8.290 nan 0.000 0.534 85 Y N -0.075 120.367 120.300 0.238 0.000 2.342 85 Y HA 0.492 5.042 4.550 0.001 0.000 0.334 85 Y C 0.724 176.660 175.900 0.060 0.000 1.067 85 Y CA -1.060 57.122 58.100 0.136 0.000 1.128 85 Y CB 1.340 39.854 38.460 0.090 0.000 1.200 85 Y HN -0.182 nan 8.280 nan 0.000 0.464 86 L N 3.777 124.981 121.223 -0.032 0.000 2.452 86 L HA 0.244 4.584 4.340 0.001 0.000 0.267 86 L C 1.724 178.450 176.870 -0.241 0.000 1.188 86 L CA -0.289 54.350 54.840 -0.336 0.000 0.821 86 L CB 0.738 42.590 42.059 -0.344 0.000 1.102 86 L HN 0.756 nan 8.230 nan 0.000 0.470 87 R N 1.264 121.609 120.500 -0.259 0.000 2.235 87 R HA -0.121 4.220 4.340 0.001 0.000 0.213 87 R C 1.586 177.841 176.300 -0.076 0.000 1.059 87 R CA 1.227 57.205 56.100 -0.205 0.000 0.997 87 R CB -0.371 29.769 30.300 -0.266 0.000 0.884 87 R HN 0.832 nan 8.270 nan 0.000 0.462 88 H N 0.028 119.031 119.070 -0.112 0.000 2.544 88 H HA 0.170 4.726 4.556 0.000 0.000 0.269 88 H C 0.281 175.587 175.328 -0.038 0.000 0.970 88 H CA -0.344 55.663 56.048 -0.069 0.000 1.219 88 H CB 0.118 29.835 29.762 -0.075 0.000 1.421 88 H HN 0.048 nan 8.280 nan 0.000 0.555 89 I N 4.644 124.922 120.570 -0.488 0.000 2.421 89 I HA 0.161 4.331 4.170 0.001 0.000 0.291 89 I C -2.201 173.844 176.117 -0.121 0.000 1.089 89 I CA -2.507 58.630 61.300 -0.273 0.000 1.354 89 I CB 0.673 38.556 38.000 -0.195 0.000 1.413 89 I HN 0.003 nan 8.210 nan 0.000 0.513 90 P HA 0.114 nan 4.420 nan 0.000 0.267 90 P C -0.806 176.421 177.300 -0.122 0.000 1.205 90 P CA 0.086 63.124 63.100 -0.103 0.000 0.765 90 P CB 0.283 31.923 31.700 -0.100 0.000 0.828 91 F N 2.551 122.293 119.950 -0.347 0.000 2.477 91 F HA 0.367 4.894 4.527 0.000 0.000 0.335 91 F C -0.380 175.151 175.800 -0.449 0.000 1.130 91 F CA -0.321 57.407 58.000 -0.453 0.000 0.948 91 F CB 1.301 39.975 39.000 -0.543 0.000 1.154 91 F HN 0.067 nan 8.300 nan 0.000 0.439 92 T N 7.108 121.078 114.554 -0.974 0.000 2.728 92 T HA 0.322 4.672 4.350 0.001 0.000 0.296 92 T C -0.159 174.048 174.700 -0.822 0.000 0.940 92 T CA -0.049 61.654 62.100 -0.662 0.000 1.013 92 T CB -0.077 68.516 68.868 -0.459 0.000 0.912 92 T HN 0.303 nan 8.240 nan 0.000 0.484 93 F N 1.215 121.006 119.950 -0.265 0.000 2.485 93 F HA 0.347 4.874 4.527 0.001 0.000 0.327 93 F C 1.826 177.569 175.800 -0.095 0.000 1.203 93 F CA -0.548 57.437 58.000 -0.024 0.000 1.295 93 F CB 0.358 39.397 39.000 0.066 0.000 1.191 93 F HN 0.634 nan 8.300 nan 0.000 0.588 94 A N 0.691 123.636 122.820 0.209 0.000 1.972 94 A HA -0.203 4.118 4.320 0.001 0.000 0.219 94 A C 1.757 179.386 177.584 0.076 0.000 1.169 94 A CA 1.686 53.781 52.037 0.098 0.000 0.635 94 A CB -1.034 18.035 19.000 0.114 0.000 0.810 94 A HN 0.833 nan 8.150 nan 0.000 0.446 95 D N -2.134 118.330 120.400 0.107 0.000 2.350 95 D HA 0.207 4.847 4.640 0.001 0.000 0.216 95 D C 1.262 177.563 176.300 0.001 0.000 0.968 95 D CA 1.370 55.396 54.000 0.043 0.000 0.894 95 D CB -0.466 40.343 40.800 0.014 0.000 0.909 95 D HN 0.805 nan 8.370 nan 0.000 0.520 96 G N -0.628 108.170 108.800 -0.004 0.000 2.259 96 G HA2 -0.239 3.722 3.960 0.001 0.000 0.217 96 G HA3 -0.239 3.722 3.960 0.001 0.000 0.217 96 G C 0.541 175.371 174.900 -0.115 0.000 1.001 96 G CA 0.288 45.353 45.100 -0.059 0.000 0.627 96 G HN 0.811 nan 8.290 nan 0.000 0.501 97 T N -0.300 114.167 114.554 -0.146 0.000 2.868 97 T HA 0.590 4.940 4.350 0.001 0.000 0.292 97 T C 0.276 174.856 174.700 -0.199 0.000 1.028 97 T CA 0.828 62.721 62.100 -0.344 0.000 1.059 97 T CB 1.949 70.444 68.868 -0.621 0.000 0.991 97 T HN 1.490 nan 8.240 nan 0.000 0.531 98 T N -1.347 113.025 114.554 -0.303 0.000 2.876 98 T HA 0.716 5.067 4.350 0.001 0.000 0.289 98 T C -0.739 173.879 174.700 -0.135 0.000 1.014 98 T CA -0.661 61.336 62.100 -0.172 0.000 0.986 98 T CB 1.322 70.069 68.868 -0.202 0.000 1.021 98 T HN 1.207 nan 8.240 nan 0.000 0.458 99 A N 1.968 124.674 122.820 -0.189 0.000 2.454 99 A HA 1.055 5.376 4.320 0.001 0.000 0.302 99 A C -0.439 176.877 177.584 -0.447 0.000 1.079 99 A CA -0.574 51.218 52.037 -0.409 0.000 0.731 99 A CB 1.511 19.996 19.000 -0.859 0.000 1.299 99 A HN 1.918 nan 8.150 nan 0.000 0.413 100 A N 0.734 123.389 122.820 -0.274 0.000 2.605 100 A HA 0.746 5.067 4.320 0.001 0.000 0.294 100 A C -1.046 176.609 177.584 0.119 0.000 1.062 100 A CA -0.044 51.977 52.037 -0.028 0.000 0.682 100 A CB 1.114 20.085 19.000 -0.048 0.000 1.278 100 A HN 1.587 nan 8.150 nan 0.000 0.410 101 M N 3.184 122.858 119.600 0.122 0.000 2.400 101 M HA 0.316 4.796 4.480 0.001 0.000 0.241 101 M C -2.177 174.127 176.300 0.007 0.000 1.158 101 M CA -1.700 53.633 55.300 0.054 0.000 0.613 101 M CB 1.514 34.117 32.600 0.005 0.000 1.615 101 M HN 0.480 nan 8.290 nan 0.000 0.371 102 P HA -0.145 nan 4.420 nan 0.000 0.215 102 P C -0.142 177.158 177.300 -0.001 0.000 1.153 102 P CA 1.292 64.404 63.100 0.021 0.000 0.853 102 P CB 0.162 31.876 31.700 0.023 0.000 0.788 103 E N -1.233 118.968 120.200 0.002 0.000 2.151 103 E HA 0.272 4.622 4.350 0.001 0.000 0.275 103 E C 0.636 177.238 176.600 0.003 0.000 0.936 103 E CA -0.452 55.952 56.400 0.007 0.000 0.777 103 E CB 1.122 30.825 29.700 0.006 0.000 1.108 103 E HN -0.223 nan 8.360 nan 0.000 0.401 104 M N 3.391 123.002 119.600 0.019 0.000 2.334 104 M HA 0.113 4.593 4.480 0.001 0.000 0.266 104 M C 0.009 176.328 176.300 0.033 0.000 1.082 104 M CA 1.109 56.410 55.300 0.002 0.000 1.141 104 M CB 0.274 32.851 32.600 -0.038 0.000 1.380 104 M HN 0.566 nan 8.290 nan 0.000 0.440 105 K N 1.567 121.997 120.400 0.049 0.000 3.315 105 K HA -0.127 4.194 4.320 0.001 0.000 0.270 105 K C -0.725 175.857 176.600 -0.030 0.000 1.139 105 K CA -0.136 56.151 56.287 -0.000 0.000 0.806 105 K CB -0.995 31.497 32.500 -0.014 0.000 1.300 105 K HN 0.289 nan 8.250 nan 0.000 0.475 106 R N 0.193 120.654 120.500 -0.064 0.000 2.971 106 R HA -0.045 4.295 4.340 0.001 0.000 0.278 106 R C 0.995 177.162 176.300 -0.221 0.000 1.022 106 R CA 0.650 56.659 56.100 -0.153 0.000 1.187 106 R CB 0.140 30.260 30.300 -0.301 0.000 1.126 106 R HN 0.271 nan 8.270 nan 0.000 0.510 107 T N 1.224 115.570 114.554 -0.347 0.000 4.508 107 T HA 0.208 4.559 4.350 0.001 0.000 0.232 107 T C 1.237 175.560 174.700 -0.629 0.000 1.027 107 T CA 0.845 62.677 62.100 -0.447 0.000 0.999 107 T CB -0.961 67.597 68.868 -0.518 0.000 1.402 107 T HN 0.652 nan 8.240 nan 0.000 1.003 108 G N 3.741 112.330 108.800 -0.351 0.000 5.059 108 G HA2 -0.354 3.606 3.960 0.001 0.000 0.336 108 G HA3 -0.354 3.606 3.960 0.001 0.000 0.336 108 G C 1.260 176.050 174.900 -0.184 0.000 1.364 108 G CA 0.718 45.686 45.100 -0.220 0.000 1.020 108 G HN 0.746 nan 8.290 nan 0.000 0.807 109 W N 1.813 123.093 121.300 -0.033 0.000 2.699 109 W HA 0.361 5.021 4.660 0.001 0.000 0.249 109 W C 0.596 177.083 176.519 -0.053 0.000 1.280 109 W CA 0.673 57.996 57.345 -0.036 0.000 1.345 109 W CB -0.491 28.955 29.460 -0.024 0.000 1.128 109 W HN 0.157 nan 8.180 nan 0.000 0.642 110 K N 2.129 122.351 120.400 -0.296 0.000 2.237 110 K HA 0.027 4.347 4.320 0.001 0.000 0.270 110 K C -0.299 176.174 176.600 -0.212 0.000 1.015 110 K CA -0.626 55.522 56.287 -0.232 0.000 0.949 110 K CB 0.623 32.866 32.500 -0.429 0.000 0.976 110 K HN -0.193 nan 8.250 nan 0.000 0.472 111 N N 0.591 119.171 118.700 -0.200 0.000 2.442 111 N HA 0.204 4.944 4.740 0.001 0.000 0.265 111 N C -0.587 174.686 175.510 -0.395 0.000 1.138 111 N CA 0.280 53.198 53.050 -0.220 0.000 0.956 111 N CB 0.596 38.988 38.487 -0.158 0.000 1.067 111 N HN 0.628 nan 8.380 nan 0.000 0.474 112 A N 3.213 125.869 122.820 -0.274 0.000 1.667 112 A HA 0.323 4.643 4.320 0.001 0.000 0.162 112 A C -0.824 176.554 177.584 -0.344 0.000 1.513 112 A CA -0.478 51.316 52.037 -0.406 0.000 2.805 112 A CB -0.318 18.555 19.000 -0.211 0.000 3.047 112 A HN 0.447 nan 8.150 nan 0.000 1.292 113 F N 1.168 121.062 119.950 -0.093 0.000 2.370 113 F HA 0.595 5.122 4.527 0.001 0.000 0.319 113 F C 1.232 176.993 175.800 -0.066 0.000 1.129 113 F CA -0.057 57.892 58.000 -0.084 0.000 1.109 113 F CB 1.004 39.932 39.000 -0.120 0.000 1.262 113 F HN 0.597 nan 8.300 nan 0.000 0.534 114 A N 1.672 124.597 122.820 0.174 0.000 2.483 114 A HA 0.410 4.731 4.320 0.001 0.000 0.238 114 A C -0.701 176.897 177.584 0.024 0.000 1.070 114 A CA -0.089 51.977 52.037 0.049 0.000 0.770 114 A CB -0.242 18.756 19.000 -0.002 0.000 1.008 114 A HN 0.548 nan 8.150 nan 0.000 0.497 115 I N 2.214 122.778 120.570 -0.010 0.000 2.354 115 I HA 0.515 4.685 4.170 0.001 0.000 0.286 115 I C 1.178 177.268 176.117 -0.045 0.000 1.007 115 I CA 1.060 62.350 61.300 -0.017 0.000 1.167 115 I CB 0.897 38.891 38.000 -0.010 0.000 1.320 115 I HN 1.153 nan 8.210 nan 0.000 0.458 116 G N 4.990 113.761 108.800 -0.049 0.000 2.646 116 G HA2 -0.367 3.593 3.960 0.001 0.000 0.324 116 G HA3 -0.367 3.593 3.960 0.001 0.000 0.324 116 G C 0.987 175.795 174.900 -0.154 0.000 1.195 116 G CA 0.709 45.775 45.100 -0.057 0.000 0.976 116 G HN 0.531 nan 8.290 nan 0.000 0.546 117 D N 1.370 121.705 120.400 -0.107 0.000 2.221 117 D HA -0.052 4.589 4.640 0.001 0.000 0.204 117 D C 2.283 178.491 176.300 -0.154 0.000 0.982 117 D CA 1.511 55.435 54.000 -0.127 0.000 0.857 117 D CB -0.307 40.455 40.800 -0.064 0.000 0.934 117 D HN 0.766 nan 8.370 nan 0.000 0.475 118 E N 0.274 120.400 120.200 -0.122 0.000 2.204 118 E HA -0.116 4.234 4.350 0.001 0.000 0.195 118 E C 2.278 178.791 176.600 -0.146 0.000 0.990 118 E CA 0.294 56.631 56.400 -0.104 0.000 0.821 118 E CB 0.011 29.672 29.700 -0.065 0.000 0.750 118 E HN 0.377 nan 8.360 nan 0.000 0.477 119 I N 0.790 121.219 120.570 -0.235 0.000 2.179 119 I HA -0.309 3.862 4.170 0.001 0.000 0.242 119 I C 2.733 178.667 176.117 -0.303 0.000 1.088 119 I CA 1.290 62.416 61.300 -0.289 0.000 1.357 119 I CB -0.202 37.549 38.000 -0.415 0.000 1.051 119 I HN 0.112 nan 8.210 nan 0.000 0.409 120 Q N 1.025 120.583 119.800 -0.404 0.000 2.083 120 Q HA -0.206 4.134 4.340 0.001 0.000 0.198 120 Q C 2.046 177.976 176.000 -0.117 0.000 0.969 120 Q CA 1.426 57.092 55.803 -0.227 0.000 0.838 120 Q CB 0.092 28.723 28.738 -0.178 0.000 0.900 120 Q HN 0.439 nan 8.270 nan 0.000 0.436 121 E N -0.754 119.380 120.200 -0.111 0.000 2.118 121 E HA -0.176 4.174 4.350 0.001 0.000 0.195 121 E C 1.794 178.363 176.600 -0.052 0.000 0.992 121 E CA 0.969 57.330 56.400 -0.065 0.000 0.804 121 E CB -0.184 29.481 29.700 -0.058 0.000 0.741 121 E HN 0.568 nan 8.360 nan 0.000 0.458 122 G N 0.793 109.554 108.800 -0.066 0.000 2.408 122 G HA2 -0.168 3.793 3.960 0.001 0.000 0.215 122 G HA3 -0.168 3.793 3.960 0.001 0.000 0.215 122 G C 1.546 176.423 174.900 -0.038 0.000 1.156 122 G CA 0.119 45.192 45.100 -0.046 0.000 0.793 122 G HN 0.074 nan 8.290 nan 0.000 0.535 123 L N -0.090 121.098 121.223 -0.058 0.000 2.141 123 L HA -0.084 4.257 4.340 0.001 0.000 0.209 123 L C 3.093 179.956 176.870 -0.011 0.000 1.094 123 L CA 0.898 55.713 54.840 -0.042 0.000 0.763 123 L CB -0.331 41.694 42.059 -0.057 0.000 0.908 123 L HN 0.265 nan 8.230 nan 0.000 0.437 124 Q N -0.268 119.523 119.800 -0.015 0.000 2.050 124 Q HA -0.219 4.122 4.340 0.001 0.000 0.202 124 Q C 2.365 178.371 176.000 0.010 0.000 0.980 124 Q CA 1.544 57.346 55.803 -0.001 0.000 0.840 124 Q CB -0.083 28.650 28.738 -0.008 0.000 0.898 124 Q HN 0.365 nan 8.270 nan 0.000 0.424 125 R N 0.269 120.772 120.500 0.006 0.000 2.120 125 R HA -0.150 4.190 4.340 0.001 0.000 0.234 125 R C 2.276 178.598 176.300 0.036 0.000 1.123 125 R CA 0.959 57.069 56.100 0.017 0.000 0.975 125 R CB -0.323 29.983 30.300 0.011 0.000 0.866 125 R HN 0.216 nan 8.270 nan 0.000 0.446 126 L N 0.848 122.092 121.223 0.035 0.000 1.989 126 L HA -0.220 4.120 4.340 0.001 0.000 0.211 126 L C 1.215 178.139 176.870 0.089 0.000 1.071 126 L CA 1.947 56.824 54.840 0.060 0.000 0.749 126 L CB -0.215 41.865 42.059 0.034 0.000 0.890 126 L HN 0.102 nan 8.230 nan 0.000 0.431 127 D N -1.113 119.333 120.400 0.076 0.000 2.117 127 D HA -0.201 4.439 4.640 0.001 0.000 0.198 127 D C 2.057 178.402 176.300 0.075 0.000 0.982 127 D CA 1.123 55.178 54.000 0.092 0.000 0.828 127 D CB -0.165 40.671 40.800 0.060 0.000 0.967 127 D HN 0.369 nan 8.370 nan 0.000 0.464 128 Q N 0.545 120.376 119.800 0.052 0.000 2.014 128 Q HA -0.174 4.167 4.340 0.001 0.000 0.207 128 Q C 2.083 178.119 176.000 0.059 0.000 0.993 128 Q CA 3.047 58.876 55.803 0.043 0.000 0.850 128 Q CB -0.797 27.960 28.738 0.031 0.000 0.916 128 Q HN 0.400 nan 8.270 nan 0.000 0.417 129 T N -1.671 112.922 114.554 0.066 0.000 2.867 129 T HA -0.060 4.290 4.350 0.001 0.000 0.268 129 T C 1.923 176.679 174.700 0.092 0.000 1.057 129 T CA 1.125 63.267 62.100 0.071 0.000 1.136 129 T CB -0.356 68.552 68.868 0.067 0.000 0.874 129 T HN 0.267 nan 8.240 nan 0.000 0.466 130 L N 0.847 122.141 121.223 0.117 0.000 2.027 130 L HA 0.053 4.393 4.340 0.001 0.000 0.206 130 L C 3.337 180.295 176.870 0.147 0.000 1.074 130 L CA 1.322 56.251 54.840 0.148 0.000 0.745 130 L CB -0.754 41.429 42.059 0.206 0.000 0.898 130 L HN 0.392 nan 8.230 nan 0.000 0.433 131 A N -0.235 122.665 122.820 0.134 0.000 1.902 131 A HA -0.241 4.079 4.320 0.001 0.000 0.217 131 A C 2.103 179.752 177.584 0.108 0.000 1.181 131 A CA 1.764 53.879 52.037 0.130 0.000 0.623 131 A CB -0.480 18.569 19.000 0.081 0.000 0.818 131 A HN 0.465 nan 8.150 nan 0.000 0.443 132 E N -0.389 119.862 120.200 0.085 0.000 2.204 132 E HA -0.116 4.234 4.350 0.001 0.000 0.194 132 E C 0.891 177.536 176.600 0.075 0.000 0.989 132 E CA 1.039 57.481 56.400 0.070 0.000 0.824 132 E CB -0.044 29.690 29.700 0.056 0.000 0.756 132 E HN 0.534 nan 8.360 nan 0.000 0.477 133 K N 0.877 121.329 120.400 0.086 0.000 2.576 133 K HA 0.112 4.432 4.320 0.001 0.000 0.209 133 K C -0.498 176.163 176.600 0.101 0.000 1.049 133 K CA -0.208 56.131 56.287 0.087 0.000 1.140 133 K CB 0.447 32.997 32.500 0.084 0.000 0.871 133 K HN -0.016 nan 8.250 nan 0.000 0.479 134 N N 2.676 121.440 118.700 0.107 0.000 2.699 134 N HA -0.214 4.526 4.740 0.001 0.000 0.256 134 N C -0.838 174.741 175.510 0.116 0.000 0.993 134 N CA 0.837 53.952 53.050 0.110 0.000 0.759 134 N CB -1.568 36.969 38.487 0.084 0.000 0.906 134 N HN 0.398 nan 8.380 nan 0.000 0.541 135 N N -0.789 117.992 118.700 0.135 0.000 2.708 135 N HA -0.249 4.491 4.740 0.001 0.000 0.249 135 N C 0.121 175.698 175.510 0.111 0.000 1.097 135 N CA 1.218 54.329 53.050 0.103 0.000 0.710 135 N CB -1.389 37.159 38.487 0.102 0.000 1.032 135 N HN 0.732 nan 8.380 nan 0.000 0.551 136 L N -2.533 118.781 121.223 0.153 0.000 3.717 136 L HA -0.373 3.967 4.340 0.001 0.000 0.414 136 L C 1.650 178.687 176.870 0.279 0.000 1.228 136 L CA 0.908 55.890 54.840 0.237 0.000 0.918 136 L CB -1.917 40.324 42.059 0.304 0.000 1.865 136 L HN 0.409 nan 8.230 nan 0.000 0.922 137 Q N 1.020 120.915 119.800 0.159 0.000 1.922 137 Q HA -0.023 4.318 4.340 0.001 0.000 0.201 137 Q C 1.707 177.771 176.000 0.107 0.000 0.979 137 Q CA 1.454 57.319 55.803 0.103 0.000 0.841 137 Q CB -0.099 28.672 28.738 0.054 0.000 0.903 137 Q HN 0.637 nan 8.270 nan 0.000 0.431 138 G N 0.889 109.742 108.800 0.089 0.000 3.090 138 G HA2 0.337 4.297 3.960 0.001 0.000 0.259 138 G HA3 0.337 4.297 3.960 0.001 0.000 0.259 138 G C -0.809 174.157 174.900 0.110 0.000 0.797 138 G CA 0.107 45.252 45.100 0.075 0.000 2.032 138 G HN -0.090 nan 8.290 nan 0.000 0.614 139 L N 0.174 121.502 121.223 0.176 0.000 2.350 139 L HA 0.534 4.874 4.340 0.001 0.000 0.260 139 L C 0.684 177.718 176.870 0.272 0.000 1.015 139 L CA -0.759 54.203 54.840 0.203 0.000 0.821 139 L CB 2.070 44.274 42.059 0.242 0.000 1.370 139 L HN 0.210 nan 8.230 nan 0.000 0.416 140 T N -2.683 111.976 114.554 0.175 0.000 2.816 140 T HA 0.344 4.695 4.350 0.001 0.000 0.282 140 T C 1.214 175.925 174.700 0.019 0.000 0.993 140 T CA -0.505 61.692 62.100 0.162 0.000 0.994 140 T CB 0.852 69.772 68.868 0.086 0.000 1.025 140 T HN 0.496 nan 8.240 nan 0.000 0.529 141 R N 0.509 120.975 120.500 -0.058 0.000 2.080 141 R HA -0.139 4.201 4.340 0.001 0.000 0.236 141 R C 2.521 178.803 176.300 -0.029 0.000 1.137 141 R CA 2.078 58.043 56.100 -0.225 0.000 0.943 141 R CB -0.400 29.867 30.300 -0.056 0.000 0.846 141 R HN 0.795 nan 8.270 nan 0.000 0.431 142 E N 0.052 120.254 120.200 0.005 0.000 2.058 142 E HA -0.246 4.105 4.350 0.001 0.000 0.194 142 E C 1.963 178.572 176.600 0.014 0.000 0.997 142 E CA 1.385 57.792 56.400 0.012 0.000 0.801 142 E CB -0.031 29.671 29.700 0.003 0.000 0.746 142 E HN 0.218 nan 8.360 nan 0.000 0.450 143 E N 0.498 120.715 120.200 0.029 0.000 2.051 143 E HA -0.194 4.157 4.350 0.001 0.000 0.192 143 E C 1.693 178.324 176.600 0.052 0.000 0.991 143 E CA 1.031 57.455 56.400 0.040 0.000 0.799 143 E CB -0.329 29.407 29.700 0.060 0.000 0.748 143 E HN 0.239 nan 8.360 nan 0.000 0.449 144 F N 1.255 121.158 119.950 -0.080 0.000 2.051 144 F HA -0.200 4.327 4.527 0.000 0.000 0.296 144 F C 1.876 177.669 175.800 -0.012 0.000 1.122 144 F CA 1.955 59.912 58.000 -0.071 0.000 1.201 144 F CB -0.575 38.267 39.000 -0.263 0.000 0.978 144 F HN 0.041 nan 8.300 nan 0.000 0.472 145 N N 0.125 118.829 118.700 0.008 0.000 2.137 145 N HA -0.220 4.520 4.740 0.001 0.000 0.190 145 N C 2.174 177.561 175.510 -0.205 0.000 1.017 145 N CA 1.493 54.526 53.050 -0.029 0.000 0.859 145 N CB -0.928 37.644 38.487 0.143 0.000 1.002 145 N HN 0.384 nan 8.380 nan 0.000 0.428 146 S N 0.666 116.283 115.700 -0.139 0.000 2.368 146 S HA -0.105 4.366 4.470 0.001 0.000 0.225 146 S C 1.609 176.117 174.600 -0.153 0.000 1.030 146 S CA 0.982 59.099 58.200 -0.137 0.000 0.999 146 S CB 0.028 63.185 63.200 -0.072 0.000 0.844 146 S HN 0.237 nan 8.310 nan 0.000 0.459 147 E N 1.018 121.127 120.200 -0.152 0.000 2.072 147 E HA 0.024 4.375 4.350 0.001 0.000 0.190 147 E C 2.403 178.926 176.600 -0.128 0.000 0.982 147 E CA 1.017 57.348 56.400 -0.116 0.000 0.803 147 E CB -0.631 29.018 29.700 -0.085 0.000 0.755 147 E HN 0.585 nan 8.360 nan 0.000 0.453 148 A N 1.463 124.114 122.820 -0.281 0.000 1.902 148 A HA -0.137 4.183 4.320 0.001 0.000 0.217 148 A C 2.318 179.865 177.584 -0.062 0.000 1.181 148 A CA 0.997 52.965 52.037 -0.115 0.000 0.623 148 A CB -0.665 18.118 19.000 -0.362 0.000 0.818 148 A HN 0.145 nan 8.150 nan 0.000 0.443 149 I N -0.389 119.947 120.570 -0.389 0.000 2.226 149 I HA -0.283 3.888 4.170 0.001 0.000 0.245 149 I C 2.518 178.537 176.117 -0.162 0.000 1.100 149 I CA 1.639 62.605 61.300 -0.557 0.000 1.374 149 I CB -0.437 37.122 38.000 -0.735 0.000 1.057 149 I HN 0.447 nan 8.210 nan 0.000 0.413 150 E N 0.665 120.808 120.200 -0.095 0.000 2.085 150 E HA -0.238 4.112 4.350 0.001 0.000 0.194 150 E C 2.309 178.948 176.600 0.066 0.000 0.994 150 E CA 1.293 57.686 56.400 -0.012 0.000 0.801 150 E CB -0.152 29.543 29.700 -0.008 0.000 0.743 150 E HN 0.492 nan 8.360 nan 0.000 0.453 151 L N -0.173 121.139 121.223 0.149 0.000 2.141 151 L HA -0.130 4.210 4.340 0.001 0.000 0.209 151 L C 2.366 179.444 176.870 0.347 0.000 1.094 151 L CA 0.640 55.657 54.840 0.294 0.000 0.763 151 L CB -0.305 42.035 42.059 0.469 0.000 0.908 151 L HN 0.123 nan 8.230 nan 0.000 0.437 152 F N 1.359 121.291 119.950 -0.031 0.000 2.113 152 F HA -0.195 4.332 4.527 0.000 0.000 0.297 152 F C 2.390 178.146 175.800 -0.073 0.000 1.103 152 F CA 1.561 59.361 58.000 -0.334 0.000 1.248 152 F CB -0.163 38.524 39.000 -0.523 0.000 0.999 152 F HN 0.097 nan 8.300 nan 0.000 0.475 153 N N -0.268 118.496 118.700 0.107 0.000 2.166 153 N HA -0.176 4.564 4.740 0.001 0.000 0.186 153 N C 2.114 177.628 175.510 0.006 0.000 1.019 153 N CA 1.339 54.421 53.050 0.054 0.000 0.856 153 N CB -0.742 37.783 38.487 0.063 0.000 0.993 153 N HN 0.298 nan 8.380 nan 0.000 0.426 154 S N 0.499 116.215 115.700 0.025 0.000 2.355 154 S HA -0.018 4.452 4.470 0.001 0.000 0.222 154 S C 1.672 176.277 174.600 0.008 0.000 1.031 154 S CA 0.426 58.642 58.200 0.027 0.000 0.993 154 S CB -0.237 62.992 63.200 0.049 0.000 0.859 154 S HN 0.195 nan 8.310 nan 0.000 0.453 155 L N 2.053 123.271 121.223 -0.007 0.000 2.456 155 L HA 0.171 4.512 4.340 0.001 0.000 0.224 155 L C 1.539 178.351 176.870 -0.097 0.000 1.148 155 L CA 1.285 56.095 54.840 -0.050 0.000 0.825 155 L CB -0.845 41.206 42.059 -0.013 0.000 0.937 155 L HN 0.228 nan 8.230 nan 0.000 0.450 156 N N -0.866 117.766 118.700 -0.114 0.000 2.290 156 N HA -0.159 4.581 4.740 0.001 0.000 0.179 156 N C 1.743 177.370 175.510 0.194 0.000 1.016 156 N CA 1.133 54.163 53.050 -0.033 0.000 0.871 156 N CB 0.040 38.477 38.487 -0.084 0.000 0.987 156 N HN 0.561 nan 8.380 nan 0.000 0.431 157 Q N 0.373 120.263 119.800 0.150 0.000 2.137 157 Q HA 0.048 4.388 4.340 0.001 0.000 0.198 157 Q C -0.076 176.092 176.000 0.280 0.000 0.960 157 Q CA 0.873 56.816 55.803 0.233 0.000 0.847 157 Q CB -0.381 28.404 28.738 0.079 0.000 0.915 157 Q HN 0.259 nan 8.270 nan 0.000 0.448 158 L N 2.170 123.462 121.223 0.115 0.000 2.455 158 L HA 0.110 4.450 4.340 0.001 0.000 0.272 158 L C 0.455 177.345 176.870 0.034 0.000 1.174 158 L CA 0.157 55.021 54.840 0.039 0.000 0.869 158 L CB 0.289 42.321 42.059 -0.045 0.000 1.130 158 L HN 0.432 nan 8.230 nan 0.000 0.474 159 H N 5.196 124.138 119.070 -0.214 0.000 2.351 159 H HA 0.172 4.729 4.556 0.001 0.000 0.232 159 H C -1.687 173.446 175.328 -0.326 0.000 1.452 159 H CA -1.743 54.074 56.048 -0.385 0.000 1.236 159 H CB 0.942 30.163 29.762 -0.903 0.000 1.579 159 H HN 0.457 nan 8.280 nan 0.000 0.535 160 P HA -0.214 nan 4.420 nan 0.000 0.218 160 P C 0.119 177.007 177.300 -0.687 0.000 1.154 160 P CA 1.298 64.070 63.100 -0.547 0.000 0.872 160 P CB 0.050 31.271 31.700 -0.799 0.000 0.790 161 F N -1.874 117.868 119.950 -0.347 0.000 2.399 161 F HA 0.433 4.960 4.527 0.000 0.000 0.328 161 F C 2.068 177.598 175.800 -0.450 0.000 1.084 161 F CA -0.981 56.776 58.000 -0.405 0.000 1.053 161 F CB 0.333 39.050 39.000 -0.473 0.000 1.209 161 F HN -0.368 nan 8.300 nan 0.000 0.502 162 R N 0.816 121.036 120.500 -0.466 0.000 2.120 162 R HA -0.057 4.283 4.340 0.001 0.000 0.234 162 R C -0.302 175.763 176.300 -0.392 0.000 1.123 162 R CA 1.578 57.239 56.100 -0.733 0.000 0.975 162 R CB -0.180 29.086 30.300 -1.725 0.000 0.866 162 R HN 0.717 nan 8.270 nan 0.000 0.446 163 E N -3.202 116.928 120.200 -0.117 0.000 2.390 163 E HA 0.456 4.807 4.350 0.001 0.000 0.280 163 E C -0.654 175.972 176.600 0.042 0.000 0.992 163 E CA 0.120 56.517 56.400 -0.006 0.000 0.790 163 E CB 1.509 31.207 29.700 -0.002 0.000 1.248 163 E HN 0.163 nan 8.360 nan 0.000 0.447 164 G N 3.108 111.916 108.800 0.014 0.000 2.142 164 G HA2 -0.256 3.704 3.960 0.001 0.000 0.225 164 G HA3 -0.256 3.704 3.960 0.001 0.000 0.225 164 G C 0.538 175.514 174.900 0.128 0.000 1.015 164 G CA 0.343 45.474 45.100 0.052 0.000 0.716 164 G HN 0.496 nan 8.290 nan 0.000 0.508 165 N N 0.381 119.105 118.700 0.041 0.000 2.188 165 N HA -0.104 4.637 4.740 0.001 0.000 0.184 165 N C 2.405 177.936 175.510 0.036 0.000 1.018 165 N CA 1.626 54.679 53.050 0.004 0.000 0.858 165 N CB -0.291 37.970 38.487 -0.377 0.000 0.989 165 N HN 0.555 nan 8.380 nan 0.000 0.426 166 G N 1.548 110.380 108.800 0.053 0.000 2.414 166 G HA2 -0.190 3.770 3.960 0.001 0.000 0.215 166 G HA3 -0.190 3.770 3.960 0.001 0.000 0.215 166 G C 1.736 176.674 174.900 0.065 0.000 1.188 166 G CA 0.227 45.367 45.100 0.066 0.000 0.783 166 G HN 0.224 nan 8.290 nan 0.000 0.537 167 R N 0.035 120.587 120.500 0.088 0.000 2.080 167 R HA -0.103 4.238 4.340 0.001 0.000 0.236 167 R C 3.096 179.426 176.300 0.049 0.000 1.137 167 R CA 1.996 58.130 56.100 0.056 0.000 0.943 167 R CB -0.748 29.580 30.300 0.046 0.000 0.846 167 R HN 0.552 nan 8.270 nan 0.000 0.431 168 T N -1.802 112.796 114.554 0.073 0.000 2.904 168 T HA -0.181 4.170 4.350 0.001 0.000 0.267 168 T C 1.897 176.692 174.700 0.157 0.000 1.059 168 T CA 1.111 63.251 62.100 0.068 0.000 1.137 168 T CB -0.100 68.775 68.868 0.012 0.000 0.879 168 T HN 0.268 nan 8.240 nan 0.000 0.467 169 Q N 0.469 120.357 119.800 0.148 0.000 2.167 169 Q HA -0.053 4.288 4.340 0.001 0.000 0.202 169 Q C 2.498 178.699 176.000 0.335 0.000 0.970 169 Q CA 1.061 56.989 55.803 0.209 0.000 0.855 169 Q CB -0.007 28.757 28.738 0.043 0.000 0.911 169 Q HN 0.521 nan 8.270 nan 0.000 0.438 170 R N -0.229 120.334 120.500 0.105 0.000 2.127 170 R HA 0.072 4.412 4.340 0.001 0.000 0.217 170 R C 2.275 178.623 176.300 0.080 0.000 1.074 170 R CA 0.512 56.504 56.100 -0.180 0.000 0.991 170 R CB -0.060 29.956 30.300 -0.473 0.000 0.895 170 R HN 0.274 nan 8.270 nan 0.000 0.450 171 L N -0.006 121.315 121.223 0.162 0.000 2.056 171 L HA -0.153 4.187 4.340 0.001 0.000 0.207 171 L C 1.966 179.040 176.870 0.341 0.000 1.078 171 L CA 1.257 56.223 54.840 0.210 0.000 0.749 171 L CB -0.216 41.910 42.059 0.111 0.000 0.901 171 L HN 0.175 nan 8.230 nan 0.000 0.433 172 F N 0.159 120.251 119.950 0.237 0.000 2.043 172 F HA -0.352 4.175 4.527 0.000 0.000 0.297 172 F C 2.008 178.013 175.800 0.341 0.000 1.121 172 F CA 2.104 60.294 58.000 0.316 0.000 1.199 172 F CB -0.377 38.756 39.000 0.223 0.000 0.968 172 F HN -0.035 nan 8.300 nan 0.000 0.478 173 F N 0.495 120.828 119.950 0.638 0.000 2.259 173 F HA -0.078 4.449 4.527 0.001 0.000 0.298 173 F C 2.456 178.530 175.800 0.457 0.000 1.088 173 F CA 1.485 59.830 58.000 0.576 0.000 1.358 173 F CB -0.666 38.748 39.000 0.692 0.000 1.040 173 F HN 0.068 nan 8.300 nan 0.000 0.505 174 E N 0.554 121.123 120.200 0.614 0.000 2.051 174 E HA -0.233 4.117 4.350 0.001 0.000 0.192 174 E C 1.756 178.523 176.600 0.278 0.000 0.991 174 E CA 1.784 58.447 56.400 0.439 0.000 0.799 174 E CB -0.211 29.734 29.700 0.408 0.000 0.748 174 E HN 0.508 nan 8.360 nan 0.000 0.449 175 N N 0.366 119.235 118.700 0.282 0.000 2.216 175 N HA -0.114 4.626 4.740 0.001 0.000 0.183 175 N C 1.908 177.482 175.510 0.105 0.000 1.017 175 N CA 0.460 53.669 53.050 0.266 0.000 0.861 175 N CB -0.068 38.681 38.487 0.437 0.000 0.986 175 N HN 0.157 nan 8.380 nan 0.000 0.428 176 L N 1.558 122.670 121.223 -0.184 0.000 2.081 176 L HA -0.165 4.176 4.340 0.001 0.000 0.212 176 L C 2.172 178.930 176.870 -0.187 0.000 1.080 176 L CA 1.637 56.006 54.840 -0.785 0.000 0.754 176 L CB -0.952 40.741 42.059 -0.609 0.000 0.893 176 L HN 0.130 nan 8.230 nan 0.000 0.433 177 A N 0.084 122.966 122.820 0.103 0.000 1.855 177 A HA -0.235 4.086 4.320 0.001 0.000 0.215 177 A C 2.271 179.772 177.584 -0.139 0.000 1.191 177 A CA 1.735 53.751 52.037 -0.035 0.000 0.613 177 A CB -0.418 18.647 19.000 0.108 0.000 0.829 177 A HN 0.444 nan 8.150 nan 0.000 0.442 178 K N -0.214 120.165 120.400 -0.035 0.000 2.032 178 K HA -0.130 4.190 4.320 0.001 0.000 0.209 178 K C 2.307 178.870 176.600 -0.062 0.000 1.048 178 K CA 1.278 57.542 56.287 -0.039 0.000 0.927 178 K CB -0.388 32.127 32.500 0.025 0.000 0.712 178 K HN 0.445 nan 8.250 nan 0.000 0.441 179 A N 1.468 124.271 122.820 -0.029 0.000 1.908 179 A HA -0.128 4.192 4.320 0.001 0.000 0.218 179 A C 2.256 179.792 177.584 -0.081 0.000 1.181 179 A CA 1.916 53.946 52.037 -0.012 0.000 0.627 179 A CB -0.655 18.402 19.000 0.096 0.000 0.818 179 A HN 0.356 nan 8.150 nan 0.000 0.445 180 A N -1.694 121.042 122.820 -0.140 0.000 2.235 180 A HA 0.403 4.723 4.320 0.001 0.000 0.208 180 A C 1.680 179.091 177.584 -0.287 0.000 1.172 180 A CA 1.180 53.132 52.037 -0.141 0.000 0.786 180 A CB -1.128 17.807 19.000 -0.108 0.000 0.804 180 A HN 1.995 nan 8.150 nan 0.000 0.479 181 G N -1.078 107.531 108.800 -0.318 0.000 2.149 181 G HA2 -0.186 3.774 3.960 0.001 0.000 0.235 181 G HA3 -0.186 3.774 3.960 0.001 0.000 0.235 181 G C -0.052 174.429 174.900 -0.697 0.000 1.018 181 G CA 0.398 45.238 45.100 -0.435 0.000 0.728 181 G HN 0.725 nan 8.290 nan 0.000 0.508 182 H N -0.969 117.920 119.070 -0.302 0.000 2.931 182 H HA 0.542 5.098 4.556 0.001 0.000 0.331 182 H C -0.139 175.061 175.328 -0.214 0.000 1.273 182 H CA -0.533 55.333 56.048 -0.304 0.000 1.171 182 H CB 1.102 30.534 29.762 -0.549 0.000 1.898 182 H HN 0.361 nan 8.280 nan 0.000 0.562 183 Q N 0.744 120.546 119.800 0.002 0.000 2.306 183 Q HA 0.567 4.908 4.340 0.001 0.000 0.265 183 Q C -0.667 175.304 176.000 -0.049 0.000 1.022 183 Q CA -0.718 55.070 55.803 -0.025 0.000 0.853 183 Q CB 2.567 31.285 28.738 -0.033 0.000 1.327 183 Q HN 0.302 nan 8.270 nan 0.000 0.449 184 L N 2.519 123.694 121.223 -0.080 0.000 2.470 184 L HA 0.290 4.630 4.340 0.001 0.000 0.256 184 L C -0.582 176.115 176.870 -0.290 0.000 1.357 184 L CA -0.258 54.398 54.840 -0.307 0.000 0.902 184 L CB 0.980 42.855 42.059 -0.306 0.000 1.121 184 L HN 0.651 nan 8.230 nan 0.000 0.507 185 N N 0.929 119.489 118.700 -0.233 0.000 2.892 185 N HA 0.077 4.818 4.740 0.001 0.000 0.300 185 N C 0.962 176.402 175.510 -0.118 0.000 1.211 185 N CA -0.116 52.869 53.050 -0.108 0.000 1.158 185 N CB 0.223 38.667 38.487 -0.071 0.000 1.455 185 N HN 0.362 nan 8.380 nan 0.000 0.524 186 F N 0.372 120.299 119.950 -0.038 0.000 2.269 186 F HA -0.208 4.320 4.527 0.000 0.000 0.301 186 F C 2.678 178.474 175.800 -0.007 0.000 1.082 186 F CA 0.853 58.827 58.000 -0.043 0.000 1.360 186 F CB -0.243 38.753 39.000 -0.007 0.000 1.041 186 F HN 0.459 nan 8.300 nan 0.000 0.512 187 S N 0.089 115.895 115.700 0.177 0.000 2.440 187 S HA -0.201 4.269 4.470 0.001 0.000 0.238 187 S C 1.893 176.543 174.600 0.084 0.000 1.010 187 S CA 1.097 59.366 58.200 0.115 0.000 0.972 187 S CB -0.990 62.258 63.200 0.079 0.000 0.774 187 S HN 0.465 nan 8.310 nan 0.000 0.501 188 L N 0.588 121.845 121.223 0.057 0.000 2.291 188 L HA 0.132 4.472 4.340 0.001 0.000 0.214 188 L C 0.537 177.439 176.870 0.053 0.000 1.120 188 L CA 0.245 55.111 54.840 0.043 0.000 0.799 188 L CB -0.457 41.605 42.059 0.005 0.000 0.925 188 L HN 0.303 nan 8.230 nan 0.000 0.446 189 I N 1.100 121.709 120.570 0.064 0.000 2.471 189 I HA 0.009 4.179 4.170 0.001 0.000 0.286 189 I C 1.034 177.212 176.117 0.101 0.000 1.079 189 I CA 0.208 61.553 61.300 0.076 0.000 1.398 189 I CB 0.715 38.786 38.000 0.119 0.000 1.403 189 I HN 0.153 nan 8.210 nan 0.000 0.530 190 T N 3.436 118.045 114.554 0.092 0.000 2.813 190 T HA 0.198 4.548 4.350 0.001 0.000 0.297 190 T C 1.199 175.961 174.700 0.103 0.000 1.036 190 T CA -0.461 61.699 62.100 0.100 0.000 1.044 190 T CB 1.282 70.213 68.868 0.106 0.000 0.993 190 T HN 0.552 nan 8.240 nan 0.000 0.535 191 K N 0.195 120.655 120.400 0.099 0.000 2.026 191 K HA -0.149 4.171 4.320 0.001 0.000 0.208 191 K C 2.318 178.980 176.600 0.103 0.000 1.048 191 K CA 1.688 58.037 56.287 0.103 0.000 0.929 191 K CB -0.233 32.324 32.500 0.094 0.000 0.713 191 K HN 0.771 nan 8.250 nan 0.000 0.439 192 E N 1.306 121.559 120.200 0.089 0.000 2.085 192 E HA -0.213 4.138 4.350 0.001 0.000 0.194 192 E C 1.927 178.575 176.600 0.080 0.000 0.994 192 E CA 1.495 57.943 56.400 0.080 0.000 0.801 192 E CB -0.042 29.696 29.700 0.063 0.000 0.743 192 E HN 0.138 nan 8.360 nan 0.000 0.453 193 R N -0.864 119.681 120.500 0.075 0.000 2.096 193 R HA -0.076 4.265 4.340 0.001 0.000 0.235 193 R C 2.223 178.581 176.300 0.095 0.000 1.127 193 R CA 1.515 57.653 56.100 0.063 0.000 0.968 193 R CB -0.138 30.183 30.300 0.035 0.000 0.861 193 R HN 0.258 nan 8.270 nan 0.000 0.440 194 M N 0.069 119.744 119.600 0.126 0.000 2.132 194 M HA -0.176 4.305 4.480 0.001 0.000 0.263 194 M C 2.235 178.636 176.300 0.168 0.000 1.065 194 M CA 1.512 56.915 55.300 0.172 0.000 1.122 194 M CB -0.473 32.244 32.600 0.196 0.000 1.365 194 M HN 0.288 nan 8.290 nan 0.000 0.411 195 M N -0.421 119.264 119.600 0.141 0.000 2.080 195 M HA -0.205 4.275 4.480 0.001 0.000 0.260 195 M C 1.909 178.284 176.300 0.124 0.000 1.068 195 M CA 1.614 56.994 55.300 0.134 0.000 1.109 195 M CB -0.088 32.586 32.600 0.124 0.000 1.342 195 M HN 0.033 nan 8.290 nan 0.000 0.405 196 V N 0.160 120.138 119.914 0.107 0.000 2.358 196 V HA -0.207 3.914 4.120 0.001 0.000 0.246 196 V C 2.521 178.674 176.094 0.098 0.000 1.047 196 V CA 1.829 64.184 62.300 0.092 0.000 1.035 196 V CB -1.359 30.507 31.823 0.072 0.000 0.658 196 V HN 0.631 nan 8.190 nan 0.000 0.452 197 A N -0.684 122.203 122.820 0.111 0.000 1.969 197 A HA -0.149 4.171 4.320 0.001 0.000 0.218 197 A C 2.477 180.146 177.584 0.142 0.000 1.169 197 A CA 1.992 54.102 52.037 0.122 0.000 0.635 197 A CB -0.502 18.580 19.000 0.137 0.000 0.810 197 A HN 0.485 nan 8.150 nan 0.000 0.445 198 S N -0.461 115.339 115.700 0.166 0.000 2.357 198 S HA -0.101 4.370 4.470 0.001 0.000 0.221 198 S C 1.926 176.593 174.600 0.111 0.000 1.031 198 S CA 1.329 59.629 58.200 0.167 0.000 0.982 198 S CB -0.403 62.910 63.200 0.188 0.000 0.853 198 S HN 0.329 nan 8.310 nan 0.000 0.458 199 V N 2.345 122.321 119.914 0.103 0.000 2.332 199 V HA -0.239 3.881 4.120 0.001 0.000 0.248 199 V C 2.661 178.796 176.094 0.069 0.000 1.055 199 V CA 1.720 64.070 62.300 0.083 0.000 1.038 199 V CB -1.290 30.596 31.823 0.106 0.000 0.651 199 V HN 0.531 nan 8.190 nan 0.000 0.450 200 A N -0.134 122.729 122.820 0.073 0.000 1.903 200 A HA -0.217 4.103 4.320 0.001 0.000 0.219 200 A C 2.383 179.995 177.584 0.047 0.000 1.191 200 A CA 2.508 54.580 52.037 0.058 0.000 0.638 200 A CB -0.782 18.256 19.000 0.063 0.000 0.823 200 A HN 0.373 nan 8.150 nan 0.000 0.451 201 V N -0.629 119.317 119.914 0.054 0.000 2.379 201 V HA -0.149 3.971 4.120 0.001 0.000 0.245 201 V C 2.976 179.084 176.094 0.023 0.000 1.044 201 V CA 1.838 64.162 62.300 0.040 0.000 1.036 201 V CB -1.161 30.695 31.823 0.056 0.000 0.664 201 V HN 0.643 nan 8.190 nan 0.000 0.453 202 A N 1.023 123.854 122.820 0.019 0.000 1.854 202 A HA -0.199 4.121 4.320 0.001 0.000 0.214 202 A C 2.249 179.824 177.584 -0.016 0.000 1.192 202 A CA 1.693 53.720 52.037 -0.017 0.000 0.611 202 A CB -0.432 18.538 19.000 -0.051 0.000 0.832 202 A HN 0.740 nan 8.150 nan 0.000 0.442 203 E N -0.611 119.594 120.200 0.009 0.000 2.033 203 E HA -0.135 4.215 4.350 0.001 0.000 0.189 203 E C 1.262 177.872 176.600 0.017 0.000 0.979 203 E CA 1.347 57.760 56.400 0.022 0.000 0.802 203 E CB -0.328 29.405 29.700 0.054 0.000 0.763 203 E HN 0.455 nan 8.360 nan 0.000 0.449 204 N N 0.155 118.867 118.700 0.020 0.000 2.356 204 N HA 0.078 4.818 4.740 0.001 0.000 0.178 204 N C 0.780 176.295 175.510 0.009 0.000 1.075 204 N CA 0.965 54.023 53.050 0.015 0.000 0.889 204 N CB 1.028 39.526 38.487 0.018 0.000 0.999 204 N HN 0.434 nan 8.380 nan 0.000 0.464 205 G N 1.684 110.489 108.800 0.009 0.000 2.246 205 G HA2 -0.250 3.710 3.960 0.001 0.000 0.273 205 G HA3 -0.250 3.710 3.960 0.001 0.000 0.273 205 G C -0.679 174.225 174.900 0.007 0.000 1.055 205 G CA 0.371 45.474 45.100 0.005 0.000 0.851 205 G HN 0.418 nan 8.290 nan 0.000 0.500 206 D N -0.418 119.991 120.400 0.015 0.000 2.344 206 D HA 0.512 5.152 4.640 0.001 0.000 0.239 206 D C 1.468 177.781 176.300 0.021 0.000 1.064 206 D CA -0.816 53.194 54.000 0.017 0.000 0.829 206 D CB 0.706 41.520 40.800 0.022 0.000 1.129 206 D HN 0.053 nan 8.370 nan 0.000 0.506 207 L N 2.808 124.037 121.223 0.009 0.000 2.592 207 L HA 0.180 4.520 4.340 0.001 0.000 0.227 207 L C 1.832 178.712 176.870 0.016 0.000 1.127 207 L CA -0.048 54.793 54.840 0.001 0.000 0.884 207 L CB -0.068 41.974 42.059 -0.028 0.000 1.065 207 L HN 0.460 nan 8.230 nan 0.000 0.457 208 E N 1.239 121.456 120.200 0.030 0.000 2.068 208 E HA -0.247 4.104 4.350 0.001 0.000 0.207 208 E C -0.638 176.021 176.600 0.098 0.000 1.032 208 E CA 1.841 58.270 56.400 0.049 0.000 0.839 208 E CB -0.922 28.804 29.700 0.044 0.000 0.758 208 E HN 0.453 nan 8.360 nan 0.000 0.457 209 P HA -0.096 nan 4.420 nan 0.000 0.218 209 P C 1.310 178.691 177.300 0.135 0.000 1.152 209 P CA 1.043 64.227 63.100 0.140 0.000 0.826 209 P CB 0.055 31.816 31.700 0.101 0.000 0.790 210 M N -0.610 119.049 119.600 0.099 0.000 2.132 210 M HA -0.146 4.335 4.480 0.001 0.000 0.263 210 M C 2.054 178.399 176.300 0.075 0.000 1.065 210 M CA 1.853 57.207 55.300 0.089 0.000 1.122 210 M CB -1.264 31.346 32.600 0.016 0.000 1.365 210 M HN 0.039 nan 8.290 nan 0.000 0.411 211 Q N -1.367 118.454 119.800 0.035 0.000 2.084 211 Q HA -0.221 4.119 4.340 0.001 0.000 0.202 211 Q C 2.090 178.184 176.000 0.156 0.000 0.978 211 Q CA 1.410 57.236 55.803 0.038 0.000 0.844 211 Q CB -0.338 28.403 28.738 0.005 0.000 0.898 211 Q HN 0.478 nan 8.270 nan 0.000 0.426 212 H N 0.950 120.052 119.070 0.053 0.000 2.321 212 H HA -0.111 4.446 4.556 0.001 0.000 0.300 212 H C 1.889 177.256 175.328 0.064 0.000 1.087 212 H CA 1.478 57.561 56.048 0.058 0.000 1.319 212 H CB -0.388 29.409 29.762 0.059 0.000 1.379 212 H HN 0.251 nan 8.280 nan 0.000 0.501 213 L N -0.779 120.541 121.223 0.162 0.000 1.989 213 L HA -0.188 4.153 4.340 0.001 0.000 0.211 213 L C 2.329 179.236 176.870 0.061 0.000 1.071 213 L CA 1.616 56.491 54.840 0.058 0.000 0.749 213 L CB -0.578 41.542 42.059 0.102 0.000 0.890 213 L HN 0.170 nan 8.230 nan 0.000 0.431 214 F N 0.161 120.048 119.950 -0.106 0.000 2.202 214 F HA -0.267 4.260 4.527 0.000 0.000 0.301 214 F C 2.562 178.313 175.800 -0.082 0.000 1.082 214 F CA 1.267 59.176 58.000 -0.151 0.000 1.313 214 F CB -0.096 38.826 39.000 -0.130 0.000 1.024 214 F HN 0.281 nan 8.300 nan 0.000 0.495 215 E N 0.931 121.230 120.200 0.164 0.000 2.028 215 E HA -0.207 4.143 4.350 0.001 0.000 0.191 215 E C 1.613 178.250 176.600 0.061 0.000 0.988 215 E CA 1.976 58.442 56.400 0.110 0.000 0.799 215 E CB -0.443 29.331 29.700 0.123 0.000 0.755 215 E HN 0.201 nan 8.360 nan 0.000 0.447 216 D N -0.202 120.243 120.400 0.076 0.000 2.182 216 D HA -0.131 4.510 4.640 0.001 0.000 0.201 216 D C 1.575 177.843 176.300 -0.054 0.000 0.986 216 D CA 0.810 54.824 54.000 0.024 0.000 0.847 216 D CB -0.045 40.760 40.800 0.009 0.000 0.942 216 D HN 0.272 nan 8.370 nan 0.000 0.467 217 I N 0.221 120.713 120.570 -0.129 0.000 2.876 217 I HA -0.056 4.114 4.170 0.001 0.000 0.264 217 I C 2.079 178.082 176.117 -0.191 0.000 1.204 217 I CA 0.737 61.899 61.300 -0.230 0.000 1.485 217 I CB -0.697 37.010 38.000 -0.488 0.000 1.103 217 I HN -0.029 nan 8.210 nan 0.000 0.446 218 S N -0.382 115.248 115.700 -0.117 0.000 2.545 218 S HA 0.096 4.566 4.470 0.001 0.000 0.232 218 S C 1.043 175.636 174.600 -0.012 0.000 1.070 218 S CA -0.218 57.948 58.200 -0.055 0.000 0.923 218 S CB -0.264 62.936 63.200 -0.001 0.000 0.806 218 S HN 0.329 nan 8.310 nan 0.000 0.506 219 N N 3.790 122.491 118.700 0.000 0.000 2.431 219 N HA 0.245 4.985 4.740 0.001 0.000 0.265 219 N C -2.070 173.443 175.510 0.005 0.000 1.184 219 N CA -1.797 51.262 53.050 0.015 0.000 0.943 219 N CB 1.201 39.705 38.487 0.028 0.000 1.080 219 N HN 0.009 nan 8.380 nan 0.000 0.477 220 P HA -0.136 nan 4.420 nan 0.000 0.216 220 P C 0.823 178.123 177.300 -0.000 0.000 1.153 220 P CA 1.187 64.286 63.100 -0.001 0.000 0.858 220 P CB 0.392 32.093 31.700 0.002 0.000 0.789 221 E N -0.389 119.817 120.200 0.010 0.000 2.208 221 E HA -0.128 4.223 4.350 0.001 0.000 0.193 221 E C 1.673 178.277 176.600 0.006 0.000 0.988 221 E CA 1.240 57.647 56.400 0.012 0.000 0.828 221 E CB -0.363 29.355 29.700 0.029 0.000 0.763 221 E HN 0.176 nan 8.360 nan 0.000 0.478 222 K N -0.530 119.875 120.400 0.008 0.000 2.211 222 K HA 0.109 4.430 4.320 0.001 0.000 0.201 222 K C 2.066 178.657 176.600 -0.015 0.000 1.052 222 K CA 0.604 56.892 56.287 0.001 0.000 0.973 222 K CB 0.096 32.608 32.500 0.021 0.000 0.766 222 K HN 0.135 nan 8.250 nan 0.000 0.466 223 I N 2.260 122.819 120.570 -0.018 0.000 2.163 223 I HA -0.332 3.838 4.170 0.001 0.000 0.243 223 I C 2.576 178.681 176.117 -0.019 0.000 1.085 223 I CA 1.418 62.702 61.300 -0.026 0.000 1.347 223 I CB -0.372 37.610 38.000 -0.030 0.000 1.044 223 I HN 0.189 nan 8.210 nan 0.000 0.408 224 R N 1.533 122.023 120.500 -0.017 0.000 2.117 224 R HA -0.184 4.156 4.340 0.001 0.000 0.243 224 R C 2.072 178.362 176.300 -0.016 0.000 1.143 224 R CA 1.542 57.631 56.100 -0.018 0.000 0.968 224 R CB -0.851 29.438 30.300 -0.018 0.000 0.863 224 R HN 0.351 nan 8.270 nan 0.000 0.444 225 L N 0.691 121.900 121.223 -0.023 0.000 2.044 225 L HA -0.051 4.289 4.340 0.001 0.000 0.205 225 L C 2.643 179.509 176.870 -0.007 0.000 1.075 225 L CA 0.877 55.697 54.840 -0.034 0.000 0.747 225 L CB -0.368 41.646 42.059 -0.074 0.000 0.903 225 L HN 0.146 nan 8.230 nan 0.000 0.435 226 L N -0.207 121.011 121.223 -0.008 0.000 2.017 226 L HA -0.230 4.110 4.340 0.001 0.000 0.208 226 L C 2.686 179.606 176.870 0.083 0.000 1.073 226 L CA 1.453 56.312 54.840 0.031 0.000 0.745 226 L CB -0.390 41.670 42.059 0.001 0.000 0.894 226 L HN 0.198 nan 8.230 nan 0.000 0.432 227 K N -0.274 120.150 120.400 0.041 0.000 2.044 227 K HA -0.288 4.033 4.320 0.001 0.000 0.210 227 K C 2.028 178.666 176.600 0.063 0.000 1.049 227 K CA 1.903 58.214 56.287 0.040 0.000 0.927 227 K CB -0.220 32.281 32.500 0.002 0.000 0.713 227 K HN 0.325 nan 8.250 nan 0.000 0.443 228 E N 0.285 120.518 120.200 0.056 0.000 2.058 228 E HA -0.223 4.127 4.350 0.001 0.000 0.194 228 E C 1.927 178.585 176.600 0.096 0.000 0.997 228 E CA 1.151 57.591 56.400 0.068 0.000 0.801 228 E CB -0.120 29.607 29.700 0.045 0.000 0.746 228 E HN 0.254 nan 8.360 nan 0.000 0.450 229 F N 0.991 120.914 119.950 -0.046 0.000 2.102 229 F HA -0.227 4.300 4.527 0.001 0.000 0.298 229 F C 2.218 177.975 175.800 -0.072 0.000 1.105 229 F CA 1.490 59.439 58.000 -0.085 0.000 1.239 229 F CB -0.107 38.823 39.000 -0.118 0.000 0.991 229 F HN 0.057 nan 8.300 nan 0.000 0.474 230 M N -0.757 118.858 119.600 0.024 0.000 2.132 230 M HA -0.203 4.277 4.480 0.001 0.000 0.263 230 M C 2.295 178.541 176.300 -0.089 0.000 1.065 230 M CA 1.865 57.132 55.300 -0.055 0.000 1.122 230 M CB -1.831 30.804 32.600 0.058 0.000 1.365 230 M HN 0.333 nan 8.290 nan 0.000 0.411 231 H N 1.069 120.076 119.070 -0.105 0.000 2.387 231 H HA -0.096 4.461 4.556 0.001 0.000 0.299 231 H C 1.731 176.977 175.328 -0.138 0.000 1.090 231 H CA 2.484 58.474 56.048 -0.097 0.000 1.332 231 H CB -0.076 29.648 29.762 -0.063 0.000 1.386 231 H HN 0.419 nan 8.280 nan 0.000 0.516 232 T N -1.455 112.969 114.554 -0.216 0.000 3.072 232 T HA -0.056 4.294 4.350 0.001 0.000 0.266 232 T C 1.527 176.013 174.700 -0.357 0.000 1.127 232 T CA 0.770 62.695 62.100 -0.291 0.000 1.107 232 T CB -0.089 68.647 68.868 -0.221 0.000 0.910 232 T HN 0.215 nan 8.240 nan 0.000 0.513 233 M N 0.486 119.851 119.600 -0.391 0.000 2.561 233 M HA 0.325 4.806 4.480 0.001 0.000 0.238 233 M C 0.786 176.941 176.300 -0.240 0.000 1.131 233 M CA -0.074 55.024 55.300 -0.338 0.000 1.046 233 M CB -0.851 31.534 32.600 -0.357 0.000 1.532 233 M HN 0.196 nan 8.290 nan 0.000 0.497 234 K N 1.989 122.216 120.400 -0.290 0.000 2.412 234 K HA 0.009 4.330 4.320 0.001 0.000 0.281 234 K C -0.022 176.446 176.600 -0.219 0.000 1.027 234 K CA 0.213 56.343 56.287 -0.262 0.000 0.989 234 K CB 0.210 32.465 32.500 -0.408 0.000 0.935 234 K HN 0.267 nan 8.250 nan 0.000 0.475 235 N N 1.231 119.844 118.700 -0.145 0.000 2.725 235 N HA -0.199 4.542 4.740 0.001 0.000 0.249 235 N C 0.249 175.695 175.510 -0.107 0.000 1.103 235 N CA 1.496 54.479 53.050 -0.110 0.000 0.707 235 N CB -1.379 37.045 38.487 -0.106 0.000 1.043 235 N HN 0.801 nan 8.380 nan 0.000 0.553 236 T N -4.761 109.725 114.554 -0.115 0.000 3.044 236 T HA 0.373 4.723 4.350 0.001 0.000 0.250 236 T C 1.478 176.136 174.700 -0.071 0.000 1.081 236 T CA 0.515 62.554 62.100 -0.102 0.000 1.040 236 T CB 0.432 69.222 68.868 -0.129 0.000 0.962 236 T HN 0.916 nan 8.240 nan 0.000 0.506 237 G N 1.323 110.085 108.800 -0.062 0.000 2.160 237 G HA2 -0.232 3.728 3.960 0.001 0.000 0.244 237 G HA3 -0.232 3.728 3.960 0.001 0.000 0.244 237 G C -0.020 174.859 174.900 -0.035 0.000 1.022 237 G CA 0.252 45.327 45.100 -0.042 0.000 0.741 237 G HN 0.783 nan 8.290 nan 0.000 0.508 238 R N -1.000 119.474 120.500 -0.044 0.000 2.987 238 R HA 0.722 5.062 4.340 0.001 0.000 0.248 238 R C -1.172 175.113 176.300 -0.025 0.000 1.264 238 R CA -0.823 55.259 56.100 -0.029 0.000 1.026 238 R CB 1.337 31.614 30.300 -0.039 0.000 1.286 238 R HN 0.194 nan 8.270 nan 0.000 0.483 239 N N -0.576 118.123 118.700 -0.001 0.000 2.636 239 N HA 0.206 4.946 4.740 0.001 0.000 0.261 239 N C -1.319 174.223 175.510 0.054 0.000 1.195 239 N CA -0.292 52.766 53.050 0.013 0.000 0.902 239 N CB 2.223 40.721 38.487 0.018 0.000 1.627 239 N HN 0.229 nan 8.380 nan 0.000 0.491 240 V N 2.089 122.046 119.914 0.072 0.000 3.111 240 V HA 0.267 4.388 4.120 0.001 0.000 0.343 240 V C 1.140 177.311 176.094 0.128 0.000 1.417 240 V CA -0.357 62.027 62.300 0.141 0.000 1.142 240 V CB 0.260 32.202 31.823 0.199 0.000 1.114 240 V HN 0.546 nan 8.190 nan 0.000 0.520 241 N N 1.487 120.242 118.700 0.090 0.000 2.309 241 N HA -0.111 4.629 4.740 0.001 0.000 0.182 241 N C 1.330 176.890 175.510 0.083 0.000 1.018 241 N CA 1.325 54.426 53.050 0.085 0.000 0.876 241 N CB 0.114 38.643 38.487 0.070 0.000 0.972 241 N HN 0.451 nan 8.380 nan 0.000 0.434 242 D N 0.061 120.507 120.400 0.077 0.000 2.269 242 D HA -0.007 4.633 4.640 0.001 0.000 0.208 242 D C 0.356 176.688 176.300 0.054 0.000 0.963 242 D CA 0.784 54.823 54.000 0.064 0.000 0.864 242 D CB 0.292 41.126 40.800 0.056 0.000 0.936 242 D HN 0.236 nan 8.370 nan 0.000 0.505 243 R N 0.727 121.266 120.500 0.064 0.000 2.532 243 R HA 0.408 4.748 4.340 0.001 0.000 0.295 243 R C -2.502 173.831 176.300 0.056 0.000 0.968 243 R CA -1.758 54.355 56.100 0.022 0.000 0.916 243 R CB 1.677 31.946 30.300 -0.051 0.000 1.124 243 R HN -0.064 nan 8.270 nan 0.000 0.463 244 P HA 0.143 nan 4.420 nan 0.000 0.286 244 P C -0.783 176.532 177.300 0.025 0.000 1.269 244 P CA -0.351 62.765 63.100 0.027 0.000 0.787 244 P CB 1.301 33.005 31.700 0.006 0.000 0.920 245 V N 5.345 125.281 119.914 0.037 0.000 2.448 245 V HA 0.543 4.663 4.120 0.001 0.000 0.295 245 V C 0.381 176.411 176.094 -0.108 0.000 1.025 245 V CA -0.277 62.021 62.300 -0.003 0.000 0.859 245 V CB 1.189 33.063 31.823 0.085 0.000 0.988 245 V HN 0.540 nan 8.190 nan 0.000 0.431 246 M N 3.889 123.381 119.600 -0.180 0.000 2.531 246 M HA 0.587 5.067 4.480 0.001 0.000 0.286 246 M C -1.309 174.877 176.300 -0.189 0.000 1.232 246 M CA -0.841 54.333 55.300 -0.211 0.000 0.877 246 M CB 2.652 35.112 32.600 -0.234 0.000 1.726 246 M HN 0.245 nan 8.290 nan 0.000 0.463 247 V N 2.095 121.966 119.914 -0.072 0.000 2.383 247 V HA 0.480 4.600 4.120 0.001 0.000 0.275 247 V C 0.456 176.603 176.094 0.088 0.000 1.036 247 V CA -0.848 61.431 62.300 -0.036 0.000 0.889 247 V CB 1.075 32.905 31.823 0.011 0.000 0.985 247 V HN 0.977 nan 8.190 nan 0.000 0.459 248 A N 5.794 128.584 122.820 -0.049 0.000 2.608 248 A HA 0.023 4.343 4.320 0.001 0.000 0.239 248 A C 0.634 178.336 177.584 0.196 0.000 1.018 248 A CA 0.483 52.527 52.037 0.012 0.000 0.766 248 A CB -0.253 18.816 19.000 0.115 0.000 0.928 248 A HN 0.832 nan 8.150 nan 0.000 0.512 249 K N 1.879 122.431 120.400 0.253 0.000 2.414 249 K HA 0.040 4.361 4.320 0.001 0.000 0.272 249 K C 0.847 177.497 176.600 0.082 0.000 0.993 249 K CA 0.012 56.318 56.287 0.031 0.000 0.964 249 K CB 0.441 32.910 32.500 -0.052 0.000 0.925 249 K HN 0.787 nan 8.250 nan 0.000 0.487 250 E N 1.004 121.212 120.200 0.013 0.000 2.070 250 E HA -0.192 4.158 4.350 0.001 0.000 0.197 250 E C 1.819 178.405 176.600 -0.023 0.000 1.004 250 E CA 1.973 58.377 56.400 0.006 0.000 0.805 250 E CB -0.200 29.501 29.700 0.002 0.000 0.744 250 E HN 0.865 nan 8.360 nan 0.000 0.451 251 G N 0.068 108.848 108.800 -0.034 0.000 2.396 251 G HA2 -0.162 3.798 3.960 0.001 0.000 0.214 251 G HA3 -0.162 3.798 3.960 0.001 0.000 0.214 251 G C 0.531 175.373 174.900 -0.097 0.000 1.166 251 G CA -0.049 45.013 45.100 -0.063 0.000 0.793 251 G HN 0.190 nan 8.290 nan 0.000 0.533 252 E N 0.262 120.402 120.200 -0.101 0.000 2.418 252 E HA 0.280 4.630 4.350 0.001 0.000 0.261 252 E C -0.437 175.960 176.600 -0.339 0.000 1.070 252 E CA 0.087 56.334 56.400 -0.254 0.000 0.931 252 E CB 0.506 29.988 29.700 -0.363 0.000 0.954 252 E HN 0.073 nan 8.360 nan 0.000 0.439 253 T N 2.929 117.229 114.554 -0.422 0.000 2.824 253 T HA 0.391 4.741 4.350 0.001 0.000 0.280 253 T C -1.268 173.178 174.700 -0.425 0.000 0.995 253 T CA -0.382 61.543 62.100 -0.292 0.000 1.009 253 T CB 0.345 69.121 68.868 -0.154 0.000 0.955 253 T HN 0.260 nan 8.240 nan 0.000 0.452 254 Y N 1.414 121.775 120.300 0.101 0.000 2.338 254 Y HA 0.452 5.002 4.550 0.001 0.000 0.333 254 Y C 0.814 176.814 175.900 0.168 0.000 0.968 254 Y CA -1.162 57.027 58.100 0.149 0.000 1.123 254 Y CB 1.524 40.115 38.460 0.217 0.000 1.165 254 Y HN 0.632 nan 8.280 nan 0.000 0.452 255 T N 0.151 114.845 114.554 0.234 0.000 2.795 255 T HA 0.920 5.270 4.350 0.001 0.000 0.282 255 T C 0.139 174.953 174.700 0.190 0.000 0.980 255 T CA -0.488 61.726 62.100 0.190 0.000 1.012 255 T CB 1.508 70.445 68.868 0.115 0.000 0.936 255 T HN 1.036 nan 8.240 nan 0.000 0.457 256 G N 1.591 110.503 108.800 0.187 0.000 2.368 256 G HA2 0.502 4.463 3.960 0.001 0.000 0.293 256 G HA3 0.502 4.463 3.960 0.001 0.000 0.293 256 G C -0.541 174.463 174.900 0.174 0.000 1.467 256 G CA -0.457 44.742 45.100 0.165 0.000 0.804 256 G HN 1.039 nan 8.290 nan 0.000 0.535 257 T N -1.380 113.267 114.554 0.155 0.000 2.884 257 T HA 0.460 4.811 4.350 0.001 0.000 0.298 257 T C 0.012 174.843 174.700 0.219 0.000 0.998 257 T CA -0.313 61.889 62.100 0.169 0.000 1.124 257 T CB 1.239 70.187 68.868 0.132 0.000 0.931 257 T HN 0.709 nan 8.240 nan 0.000 0.531 258 Y N 2.498 122.855 120.300 0.094 0.000 2.511 258 Y HA 0.246 4.797 4.550 0.001 0.000 0.332 258 Y C 1.173 177.135 175.900 0.102 0.000 1.177 258 Y CA -0.617 57.539 58.100 0.093 0.000 1.422 258 Y CB 0.596 39.081 38.460 0.042 0.000 1.271 258 Y HN 0.788 nan 8.280 nan 0.000 0.550 259 R N 3.831 124.097 120.500 -0.390 0.000 2.776 259 R HA 0.347 4.688 4.340 0.001 0.000 0.391 259 R C -0.020 176.033 176.300 -0.411 0.000 1.116 259 R CA 0.459 56.407 56.100 -0.253 0.000 1.056 259 R CB -0.397 29.881 30.300 -0.037 0.000 1.369 259 R HN 1.086 nan 8.270 nan 0.000 0.590 260 G N 0.314 108.630 108.800 -0.807 0.000 2.828 260 G HA2 -0.057 3.903 3.960 0.001 0.000 0.463 260 G HA3 -0.057 3.903 3.960 0.001 0.000 0.463 260 G C -1.055 173.652 174.900 -0.323 0.000 1.394 260 G CA -0.417 44.413 45.100 -0.450 0.000 0.862 260 G HN 0.514 nan 8.290 nan 0.000 0.540 261 A N -0.577 122.226 122.820 -0.029 0.000 2.486 261 A HA 1.045 5.365 4.320 0.001 0.000 0.300 261 A C 0.594 178.215 177.584 0.062 0.000 1.048 261 A CA 0.619 52.711 52.037 0.093 0.000 0.696 261 A CB 1.490 20.609 19.000 0.200 0.000 1.278 261 A HN 2.442 nan 8.150 nan 0.000 0.405 262 G N -0.447 108.392 108.800 0.065 0.000 2.782 262 G HA2 0.474 4.434 3.960 0.001 0.000 0.201 262 G HA3 0.474 4.434 3.960 0.001 0.000 0.201 262 G C 0.728 175.656 174.900 0.046 0.000 1.374 262 G CA -0.434 44.691 45.100 0.043 0.000 1.039 262 G HN 0.617 nan 8.290 nan 0.000 0.576 263 L N -0.844 120.399 121.223 0.032 0.000 2.044 263 L HA 0.069 4.410 4.340 0.001 0.000 0.205 263 L C 2.741 179.626 176.870 0.025 0.000 1.075 263 L CA 1.345 56.200 54.840 0.025 0.000 0.747 263 L CB -0.177 41.890 42.059 0.013 0.000 0.903 263 L HN 0.546 nan 8.230 nan 0.000 0.435 264 E N -1.081 119.129 120.200 0.017 0.000 2.340 264 E HA 0.151 4.502 4.350 0.001 0.000 0.198 264 E C 0.721 177.319 176.600 -0.004 0.000 0.961 264 E CA 0.232 56.634 56.400 0.002 0.000 0.905 264 E CB 0.680 30.373 29.700 -0.012 0.000 0.884 264 E HN 0.398 nan 8.360 nan 0.000 0.491 265 G N 0.653 109.458 108.800 0.009 0.000 2.798 265 G HA2 0.554 4.514 3.960 0.001 0.000 0.286 265 G HA3 0.554 4.514 3.960 0.001 0.000 0.286 265 G C -1.350 173.590 174.900 0.066 0.000 1.389 265 G CA -0.777 44.302 45.100 -0.035 0.000 0.894 265 G HN 0.103 nan 8.290 nan 0.000 0.488 266 F N -1.694 118.201 119.950 -0.092 0.000 2.613 266 F HA 0.887 5.415 4.527 0.001 0.000 0.310 266 F C -0.278 175.423 175.800 -0.165 0.000 1.085 266 F CA -1.727 56.209 58.000 -0.105 0.000 0.945 266 F CB 1.707 40.684 39.000 -0.039 0.000 1.298 266 F HN 0.760 nan 8.300 nan 0.000 0.455 267 A N 3.307 126.104 122.820 -0.039 0.000 2.350 267 A HA 0.860 5.180 4.320 0.001 0.000 0.324 267 A C -1.387 176.196 177.584 -0.002 0.000 1.118 267 A CA -0.832 51.118 52.037 -0.145 0.000 0.783 267 A CB 1.150 20.138 19.000 -0.020 0.000 1.236 267 A HN 0.864 nan 8.150 nan 0.000 0.457 268 L N 1.135 122.374 121.223 0.026 0.000 2.319 268 L HA 0.502 4.842 4.340 0.001 0.000 0.267 268 L C -0.327 176.654 176.870 0.185 0.000 1.011 268 L CA -1.079 53.848 54.840 0.146 0.000 0.818 268 L CB 1.972 44.147 42.059 0.193 0.000 1.316 268 L HN 0.747 nan 8.230 nan 0.000 0.432 269 N N 1.128 119.943 118.700 0.192 0.000 2.558 269 N HA 0.324 5.064 4.740 0.001 0.000 0.242 269 N C -1.398 174.164 175.510 0.086 0.000 0.979 269 N CA -0.290 52.848 53.050 0.146 0.000 0.931 269 N CB 1.184 39.770 38.487 0.165 0.000 1.122 269 N HN 0.259 nan 8.380 nan 0.000 0.508 270 V N 5.041 124.988 119.914 0.055 0.000 2.311 270 V HA 0.282 4.402 4.120 0.001 0.000 0.275 270 V C 0.615 176.731 176.094 0.037 0.000 1.022 270 V CA -0.743 61.608 62.300 0.085 0.000 0.830 270 V CB 0.613 32.534 31.823 0.164 0.000 1.012 270 V HN 0.758 nan 8.190 nan 0.000 0.452 271 K N 3.830 124.249 120.400 0.031 0.000 3.020 271 K HA -0.280 4.040 4.320 0.001 0.000 0.266 271 K C 1.205 177.787 176.600 -0.029 0.000 1.067 271 K CA 0.725 57.018 56.287 0.010 0.000 0.780 271 K CB -1.442 31.074 32.500 0.025 0.000 1.220 271 K HN 1.406 nan 8.250 nan 0.000 0.483 272 G N -1.237 107.518 108.800 -0.074 0.000 2.349 272 G HA2 -0.244 3.717 3.960 0.001 0.000 0.213 272 G HA3 -0.244 3.717 3.960 0.001 0.000 0.213 272 G C 0.239 174.963 174.900 -0.292 0.000 1.044 272 G CA 0.158 45.168 45.100 -0.149 0.000 0.633 272 G HN 0.836 nan 8.290 nan 0.000 0.506 273 A N -0.032 122.666 122.820 -0.204 0.000 2.351 273 A HA 0.676 4.996 4.320 0.001 0.000 0.257 273 A C -0.466 176.954 177.584 -0.273 0.000 1.087 273 A CA -0.089 51.813 52.037 -0.225 0.000 0.798 273 A CB 0.258 19.213 19.000 -0.076 0.000 1.033 273 A HN 0.723 nan 8.150 nan 0.000 0.488 274 Y N 1.627 121.895 120.300 -0.054 0.000 2.367 274 Y HA 0.389 4.940 4.550 0.001 0.000 0.342 274 Y C 0.104 175.831 175.900 -0.287 0.000 0.979 274 Y CA -0.937 57.072 58.100 -0.153 0.000 1.161 274 Y CB 0.845 39.209 38.460 -0.160 0.000 1.155 274 Y HN 0.310 nan 8.280 nan 0.000 0.503 275 I N 5.652 126.137 120.570 -0.141 0.000 2.336 275 I HA 0.330 4.501 4.170 0.001 0.000 0.292 275 I C -0.053 175.810 176.117 -0.424 0.000 0.991 275 I CA -1.309 59.802 61.300 -0.316 0.000 1.227 275 I CB 0.981 38.721 38.000 -0.433 0.000 1.366 275 I HN 0.482 nan 8.210 nan 0.000 0.466 276 I N 5.064 125.339 120.570 -0.493 0.000 2.354 276 I HA 0.570 4.740 4.170 0.001 0.000 0.292 276 I C 0.653 176.395 176.117 -0.625 0.000 0.989 276 I CA -0.327 60.611 61.300 -0.603 0.000 1.188 276 I CB 1.919 39.600 38.000 -0.532 0.000 1.342 276 I HN 0.648 nan 8.210 nan 0.000 0.457 277 G N 4.032 112.135 108.800 -1.163 0.000 2.473 277 G HA2 0.224 4.184 3.960 0.001 0.000 0.321 277 G HA3 0.224 4.184 3.960 0.001 0.000 0.321 277 G C -0.886 173.541 174.900 -0.788 0.000 1.200 277 G CA -0.587 43.834 45.100 -1.132 0.000 0.963 277 G HN 0.568 nan 8.290 nan 0.000 0.483 278 N N 1.208 119.732 118.700 -0.292 0.000 2.442 278 N HA 0.009 4.749 4.740 0.001 0.000 0.265 278 N C 1.505 176.986 175.510 -0.049 0.000 1.138 278 N CA -0.331 52.540 53.050 -0.298 0.000 0.956 278 N CB 1.227 39.260 38.487 -0.756 0.000 1.067 278 N HN 0.463 nan 8.380 nan 0.000 0.474 279 I N 2.949 123.556 120.570 0.062 0.000 2.399 279 I HA -0.288 3.883 4.170 0.001 0.000 0.254 279 I C 0.807 176.979 176.117 0.092 0.000 1.146 279 I CA 1.399 62.809 61.300 0.182 0.000 1.412 279 I CB 0.191 38.260 38.000 0.115 0.000 1.076 279 I HN 0.523 nan 8.210 nan 0.000 0.432 280 D N -0.314 120.086 120.400 0.000 0.000 2.312 280 D HA -0.146 4.494 4.640 0.001 0.000 0.211 280 D C 1.638 178.061 176.300 0.205 0.000 0.964 280 D CA 0.874 54.908 54.000 0.056 0.000 0.877 280 D CB -0.247 40.574 40.800 0.035 0.000 0.924 280 D HN 0.515 nan 8.370 nan 0.000 0.515 281 H N -0.030 119.180 119.070 0.233 0.000 2.555 281 H HA 0.183 4.739 4.556 0.001 0.000 0.269 281 H C 0.933 176.452 175.328 0.317 0.000 0.988 281 H CA 0.051 56.284 56.048 0.309 0.000 1.178 281 H CB 0.024 30.080 29.762 0.491 0.000 1.373 281 H HN 0.139 nan 8.280 nan 0.000 0.588 282 L N 1.707 123.095 121.223 0.275 0.000 2.421 282 L HA 0.276 4.616 4.340 0.001 0.000 0.263 282 L C -1.846 175.067 176.870 0.072 0.000 1.122 282 L CA -2.045 52.851 54.840 0.093 0.000 0.804 282 L CB 0.706 42.666 42.059 -0.166 0.000 1.150 282 L HN -0.065 nan 8.230 nan 0.000 0.457 283 P HA 0.144 nan 4.420 nan 0.000 0.276 283 P C -2.208 175.085 177.300 -0.012 0.000 1.243 283 P CA -1.260 61.850 63.100 0.017 0.000 0.768 283 P CB 0.415 32.118 31.700 0.006 0.000 0.856 284 P HA -0.209 nan 4.420 nan 0.000 0.216 284 P C 1.189 178.477 177.300 -0.021 0.000 1.153 284 P CA 1.537 64.632 63.100 -0.007 0.000 0.858 284 P CB -0.050 31.654 31.700 0.007 0.000 0.789 285 E N -0.489 119.701 120.200 -0.017 0.000 2.130 285 E HA -0.253 4.097 4.350 0.001 0.000 0.196 285 E C 2.166 178.741 176.600 -0.043 0.000 0.998 285 E CA 1.115 57.501 56.400 -0.023 0.000 0.806 285 E CB -0.344 29.347 29.700 -0.015 0.000 0.738 285 E HN 0.472 nan 8.360 nan 0.000 0.459 286 Q N 0.251 120.014 119.800 -0.062 0.000 2.062 286 Q HA -0.051 4.289 4.340 0.001 0.000 0.196 286 Q C 2.471 178.388 176.000 -0.138 0.000 0.967 286 Q CA 0.438 56.178 55.803 -0.104 0.000 0.832 286 Q CB -0.029 28.634 28.738 -0.126 0.000 0.899 286 Q HN 0.294 nan 8.270 nan 0.000 0.442 287 L N 1.053 122.199 121.223 -0.128 0.000 2.030 287 L HA -0.350 3.991 4.340 0.001 0.000 0.222 287 L C 2.331 179.157 176.870 -0.073 0.000 1.082 287 L CA 1.810 56.583 54.840 -0.113 0.000 0.785 287 L CB -0.413 41.613 42.059 -0.054 0.000 0.895 287 L HN 0.220 nan 8.230 nan 0.000 0.439 288 K N -0.255 120.116 120.400 -0.049 0.000 2.063 288 K HA -0.168 4.152 4.320 0.001 0.000 0.208 288 K C 1.943 178.520 176.600 -0.039 0.000 1.048 288 K CA 1.427 57.697 56.287 -0.029 0.000 0.928 288 K CB -0.211 32.276 32.500 -0.020 0.000 0.713 288 K HN 0.329 nan 8.250 nan 0.000 0.442 289 I N 0.815 121.347 120.570 -0.064 0.000 2.353 289 I HA -0.153 4.017 4.170 0.001 0.000 0.248 289 I C 0.313 176.373 176.117 -0.095 0.000 1.119 289 I CA 0.174 61.433 61.300 -0.067 0.000 1.417 289 I CB -0.084 37.873 38.000 -0.071 0.000 1.078 289 I HN 0.032 nan 8.210 nan 0.000 0.421 290 L N 2.903 124.021 121.223 -0.176 0.000 2.565 290 L HA 0.019 4.359 4.340 0.001 0.000 0.275 290 L C 0.354 177.165 176.870 -0.099 0.000 1.137 290 L CA 1.005 55.664 54.840 -0.302 0.000 0.915 290 L CB -0.566 41.026 42.059 -0.779 0.000 1.232 290 L HN 0.054 nan 8.230 nan 0.000 0.473 291 K N 5.033 125.429 120.400 -0.007 0.000 2.098 291 K HA 0.449 4.769 4.320 0.001 0.000 0.257 291 K C -2.273 174.474 176.600 0.246 0.000 0.999 291 K CA -1.787 54.564 56.287 0.106 0.000 0.924 291 K CB 0.323 32.854 32.500 0.051 0.000 1.028 291 K HN 0.235 nan 8.250 nan 0.000 0.466 292 P HA 0.003 nan 4.420 nan 0.000 0.268 292 P C -0.012 177.389 177.300 0.168 0.000 1.204 292 P CA 0.509 63.737 63.100 0.215 0.000 0.768 292 P CB 0.477 32.229 31.700 0.087 0.000 0.842 293 G N 2.596 111.508 108.800 0.186 0.000 2.291 293 G HA2 -0.208 3.752 3.960 0.001 0.000 0.271 293 G HA3 -0.208 3.752 3.960 0.001 0.000 0.271 293 G C 0.254 175.231 174.900 0.128 0.000 1.099 293 G CA -0.181 45.002 45.100 0.139 0.000 0.919 293 G HN 0.463 nan 8.290 nan 0.000 0.496 294 D N 0.177 120.672 120.400 0.158 0.000 2.407 294 D HA 0.208 4.849 4.640 0.001 0.000 0.208 294 D C 0.924 177.270 176.300 0.077 0.000 1.083 294 D CA 0.282 54.335 54.000 0.088 0.000 0.844 294 D CB 0.091 40.909 40.800 0.030 0.000 0.967 294 D HN 0.640 nan 8.370 nan 0.000 0.506 295 K N 0.486 120.954 120.400 0.114 0.000 6.228 295 K HA -0.179 4.141 4.320 0.001 0.000 0.581 295 K C -0.852 175.803 176.600 0.091 0.000 1.437 295 K CA 0.167 56.516 56.287 0.103 0.000 1.549 295 K CB -1.115 31.432 32.500 0.078 0.000 1.807 295 K HN 0.279 nan 8.250 nan 0.000 0.358 296 I N 0.898 121.544 120.570 0.126 0.000 2.569 296 I HA 0.337 4.507 4.170 0.001 0.000 0.296 296 I C -0.436 175.786 176.117 0.176 0.000 1.028 296 I CA -0.373 60.995 61.300 0.115 0.000 1.082 296 I CB 2.214 40.261 38.000 0.078 0.000 1.264 296 I HN 0.328 nan 8.210 nan 0.000 0.429 297 T N 6.976 121.627 114.554 0.162 0.000 2.770 297 T HA 0.431 4.782 4.350 0.001 0.000 0.297 297 T C -1.234 173.622 174.700 0.261 0.000 0.997 297 T CA -0.271 61.946 62.100 0.194 0.000 0.949 297 T CB 0.050 68.987 68.868 0.114 0.000 0.941 297 T HN 0.370 nan 8.240 nan 0.000 0.457 298 F N 4.552 124.615 119.950 0.188 0.000 2.449 298 F HA 0.577 5.104 4.527 0.001 0.000 0.342 298 F C -0.200 175.746 175.800 0.243 0.000 1.127 298 F CA -0.638 57.496 58.000 0.223 0.000 0.975 298 F CB 1.560 40.760 39.000 0.333 0.000 1.146 298 F HN 0.370 nan 8.300 nan 0.000 0.444 299 T N 6.373 120.623 114.554 -0.508 0.000 2.749 299 T HA 0.675 5.025 4.350 0.001 0.000 0.287 299 T C 0.095 174.234 174.700 -0.934 0.000 0.970 299 T CA -0.380 61.403 62.100 -0.528 0.000 0.980 299 T CB 1.026 69.741 68.868 -0.255 0.000 0.924 299 T HN 0.813 nan 8.240 nan 0.000 0.456 300 A N 5.694 128.106 122.820 -0.681 0.000 2.351 300 A HA 0.642 4.962 4.320 0.001 0.000 0.257 300 A C -2.147 175.299 177.584 -0.231 0.000 1.087 300 A CA -1.416 50.392 52.037 -0.382 0.000 0.798 300 A CB -0.134 18.882 19.000 0.027 0.000 1.033 300 A HN 0.536 nan 8.150 nan 0.000 0.488 301 P HA 0.350 nan 4.420 nan 0.000 0.281 301 P C -0.955 176.274 177.300 -0.118 0.000 1.249 301 P CA -0.392 62.588 63.100 -0.199 0.000 0.810 301 P CB 1.107 32.624 31.700 -0.305 0.000 1.008 302 K N 0.977 121.337 120.400 -0.067 0.000 2.469 302 K HA 0.699 5.019 4.320 0.001 0.000 0.254 302 K C -1.831 174.779 176.600 0.017 0.000 0.939 302 K CA -0.915 55.362 56.287 -0.016 0.000 0.812 302 K CB 2.510 35.004 32.500 -0.010 0.000 1.301 302 K HN 0.520 nan 8.250 nan 0.000 0.433 303 A N 3.125 125.977 122.820 0.053 0.000 2.569 303 A HA 0.313 4.633 4.320 0.001 0.000 0.282 303 A C -1.605 176.063 177.584 0.140 0.000 1.165 303 A CA -0.584 51.503 52.037 0.083 0.000 0.747 303 A CB 0.286 19.321 19.000 0.058 0.000 1.215 303 A HN 0.822 nan 8.150 nan 0.000 0.431 304 H N 0.146 119.268 119.070 0.087 0.000 2.481 304 H HA 0.511 5.068 4.556 0.001 0.000 0.339 304 H C 0.731 176.209 175.328 0.250 0.000 1.131 304 H CA 0.461 56.578 56.048 0.116 0.000 1.301 304 H CB 1.018 30.802 29.762 0.037 0.000 1.476 304 H HN 0.795 nan 8.280 nan 0.000 0.529 305 H N 1.975 120.929 119.070 -0.193 0.000 2.604 305 H HA 0.134 4.690 4.556 0.001 0.000 0.273 305 H C -0.115 175.347 175.328 0.224 0.000 0.971 305 H CA 0.707 56.770 56.048 0.025 0.000 1.249 305 H CB 0.193 29.899 29.762 -0.093 0.000 1.449 305 H HN 0.879 nan 8.280 nan 0.000 0.512 306 H N 0.000 119.076 119.070 0.010 0.000 2.539 306 H HA 0.000 4.556 4.556 0.001 0.000 0.296 306 H CA 0.000 56.114 56.048 0.111 0.000 1.023 306 H CB 0.000 29.816 29.762 0.090 0.000 1.292 306 H HN 0.000 nan 8.280 nan 0.000 0.496