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 1a99_1_B DATA FIRST_RESID 29 DATA SEQUENCE QKTLHIYNWS DYIAPDTVAN FEKETGIKVV YDVFDSNEVL EGKLMAGSTG DATA SEQUENCE FDLVVPSASF LERQLTAGVF QPLDKSKLPE WKNLDPELLK LVAKHDPDNK DATA SEQUENCE FAMPYMWATT GIGYNVDKVK AVLGENAPVD SWDLILKPEN LEKLKScGVS DATA SEQUENCE FLDAPEEVFA TVLNYLGKDP NSTKADDYTG PATDLLLKLR PNIRYFHSSQ DATA SEQUENCE YINDLANGDI cVAIGWAGDV WQASNRAKEA KNGVNVSFSI PKEGAMAFFD DATA SEQUENCE VFAMPADAKN KDEAYQFLNY LLRPDVVAHI SDHVFYANAN KAATPLVSAE DATA SEQUENCE VRENPGIYPP ADVRAKLFTL KVQDPKIDRV RTRAWTKVKS G 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 29 Q HA 0.000 nan 4.340 nan 0.000 0.214 29 Q C 0.000 176.021 176.000 0.035 0.000 1.003 29 Q CA 0.000 55.818 55.803 0.024 0.000 1.022 29 Q CB 0.000 28.753 28.738 0.026 0.000 1.108 30 K N 2.114 122.539 120.400 0.041 0.000 2.234 30 K HA 0.601 4.921 4.320 -0.000 0.000 0.282 30 K C -0.248 176.403 176.600 0.086 0.000 1.039 30 K CA -0.100 56.223 56.287 0.060 0.000 0.928 30 K CB 1.005 33.541 32.500 0.061 0.000 1.039 30 K HN 0.555 nan 8.250 nan 0.000 0.470 31 T N 2.244 116.859 114.554 0.102 0.000 2.908 31 T HA 0.567 4.917 4.350 -0.000 0.000 0.290 31 T C -0.488 174.319 174.700 0.178 0.000 1.034 31 T CA -0.770 61.418 62.100 0.147 0.000 1.010 31 T CB 1.636 70.605 68.868 0.169 0.000 1.068 31 T HN 0.290 nan 8.240 nan 0.000 0.481 32 L N 2.176 123.539 121.223 0.233 0.000 2.470 32 L HA 0.439 4.779 4.340 -0.000 0.000 0.268 32 L C -1.502 175.554 176.870 0.310 0.000 0.964 32 L CA -0.746 54.224 54.840 0.217 0.000 0.839 32 L CB 1.810 43.955 42.059 0.144 0.000 1.276 32 L HN 0.761 nan 8.230 nan 0.000 0.403 33 H N 4.876 123.993 119.070 0.079 0.000 2.541 33 H HA 0.549 5.105 4.556 -0.000 0.000 0.316 33 H C -0.505 175.018 175.328 0.324 0.000 1.043 33 H CA -0.151 55.994 56.048 0.162 0.000 1.232 33 H CB 1.367 31.125 29.762 -0.006 0.000 1.406 33 H HN 0.362 nan 8.280 nan 0.000 0.469 34 I N 3.000 123.783 120.570 0.354 0.000 2.474 34 I HA 0.161 4.331 4.170 -0.000 0.000 0.294 34 I C -0.982 175.104 176.117 -0.052 0.000 1.005 34 I CA -1.002 60.395 61.300 0.161 0.000 1.113 34 I CB 1.655 39.671 38.000 0.027 0.000 1.289 34 I HN 0.428 nan 8.210 nan 0.000 0.436 35 Y N 6.691 126.686 120.300 -0.508 0.000 2.388 35 Y HA 0.455 5.005 4.550 -0.000 0.000 0.328 35 Y C -0.688 174.980 175.900 -0.387 0.000 0.963 35 Y CA -1.139 56.495 58.100 -0.776 0.000 1.240 35 Y CB 1.168 38.806 38.460 -1.371 0.000 1.118 35 Y HN 0.606 nan 8.280 nan 0.000 0.484 36 N N 2.904 121.276 118.700 -0.547 0.000 2.509 36 N HA 0.335 5.075 4.740 -0.000 0.000 0.280 36 N C -1.266 173.563 175.510 -1.135 0.000 1.306 36 N CA -0.737 51.951 53.050 -0.603 0.000 0.782 36 N CB 1.380 39.710 38.487 -0.263 0.000 1.493 36 N HN 0.404 nan 8.380 nan 0.000 0.498 37 W N 1.433 122.105 121.300 -1.047 0.000 2.170 37 W HA 0.107 4.767 4.660 -0.000 0.000 0.342 37 W C 1.090 177.302 176.519 -0.512 0.000 1.294 37 W CA -0.239 56.451 57.345 -1.091 0.000 1.246 37 W CB 0.272 29.201 29.460 -0.885 0.000 1.156 37 W HN 0.321 nan 8.180 nan 0.000 0.572 38 S N 1.489 117.077 115.700 -0.187 0.000 2.584 38 S HA 0.053 4.522 4.470 -0.000 0.000 0.270 38 S C 0.196 174.848 174.600 0.087 0.000 1.346 38 S CA -0.309 57.889 58.200 -0.004 0.000 1.018 38 S CB 0.628 63.838 63.200 0.017 0.000 0.899 38 S HN 0.631 nan 8.310 nan 0.000 0.542 39 D N -0.144 120.346 120.400 0.150 0.000 2.701 39 D HA -0.188 4.452 4.640 -0.000 0.000 0.235 39 D C -0.721 175.743 176.300 0.274 0.000 1.155 39 D CA 0.964 55.076 54.000 0.185 0.000 0.649 39 D CB -1.131 39.754 40.800 0.142 0.000 1.050 39 D HN 0.667 nan 8.370 nan 0.000 0.425 40 Y N -0.194 120.181 120.300 0.125 0.000 2.721 40 Y HA 0.537 5.087 4.550 -0.000 0.000 0.251 40 Y C -0.012 176.027 175.900 0.232 0.000 1.136 40 Y CA -0.638 57.517 58.100 0.092 0.000 1.142 40 Y CB 0.494 38.993 38.460 0.066 0.000 1.212 40 Y HN 0.213 nan 8.280 nan 0.000 0.565 41 I N -0.243 120.513 120.570 0.310 0.000 2.947 41 I HA 0.624 4.794 4.170 -0.000 0.000 0.301 41 I C -0.995 175.186 176.117 0.106 0.000 1.453 41 I CA -1.027 60.407 61.300 0.223 0.000 0.984 41 I CB 1.722 39.870 38.000 0.246 0.000 1.333 41 I HN -0.031 nan 8.210 nan 0.000 0.475 42 A N 6.150 128.984 122.820 0.024 0.000 2.351 42 A HA 0.497 4.817 4.320 -0.000 0.000 0.257 42 A C -1.838 175.707 177.584 -0.065 0.000 1.087 42 A CA -1.009 50.959 52.037 -0.115 0.000 0.798 42 A CB -0.209 18.588 19.000 -0.338 0.000 1.033 42 A HN 0.604 nan 8.150 nan 0.000 0.488 43 P HA -0.181 nan 4.420 nan 0.000 0.218 43 P C 0.230 177.524 177.300 -0.011 0.000 1.146 43 P CA 1.815 64.889 63.100 -0.043 0.000 0.813 43 P CB 0.058 31.727 31.700 -0.052 0.000 0.778 44 D N -2.659 117.754 120.400 0.022 0.000 2.433 44 D HA 0.005 4.645 4.640 -0.000 0.000 0.211 44 D C 1.352 177.723 176.300 0.118 0.000 1.114 44 D CA 0.309 54.348 54.000 0.066 0.000 0.837 44 D CB -1.148 39.694 40.800 0.069 0.000 0.984 44 D HN -0.025 nan 8.370 nan 0.000 0.505 45 T N 0.658 115.301 114.554 0.148 0.000 2.653 45 T HA -0.150 4.200 4.350 -0.000 0.000 0.268 45 T C 2.038 176.901 174.700 0.272 0.000 1.035 45 T CA 1.663 63.905 62.100 0.236 0.000 1.154 45 T CB -0.275 68.717 68.868 0.206 0.000 0.862 45 T HN 0.059 nan 8.240 nan 0.000 0.441 46 V N 1.233 121.240 119.914 0.154 0.000 2.379 46 V HA -0.097 4.023 4.120 -0.000 0.000 0.245 46 V C 2.816 179.019 176.094 0.183 0.000 1.044 46 V CA 1.499 63.908 62.300 0.180 0.000 1.036 46 V CB -1.131 30.681 31.823 -0.019 0.000 0.664 46 V HN 0.538 nan 8.190 nan 0.000 0.453 47 A N 0.656 123.539 122.820 0.105 0.000 1.865 47 A HA -0.257 4.063 4.320 -0.000 0.000 0.217 47 A C 2.052 179.676 177.584 0.067 0.000 1.191 47 A CA 2.244 54.325 52.037 0.074 0.000 0.623 47 A CB -0.752 18.277 19.000 0.048 0.000 0.826 47 A HN 0.593 nan 8.150 nan 0.000 0.444 48 N N -0.828 117.927 118.700 0.092 0.000 2.069 48 N HA -0.163 4.577 4.740 -0.000 0.000 0.191 48 N C 1.435 176.928 175.510 -0.029 0.000 1.031 48 N CA 1.658 54.750 53.050 0.070 0.000 0.852 48 N CB -0.745 37.840 38.487 0.163 0.000 1.018 48 N HN 0.556 nan 8.380 nan 0.000 0.423 49 F N 2.052 121.863 119.950 -0.231 0.000 2.161 49 F HA -0.129 4.398 4.527 0.000 0.000 0.300 49 F C 2.085 177.738 175.800 -0.245 0.000 1.089 49 F CA 1.393 59.049 58.000 -0.573 0.000 1.282 49 F CB -0.086 38.583 39.000 -0.551 0.000 1.010 49 F HN 0.071 nan 8.300 nan 0.000 0.485 50 E N 0.545 120.701 120.200 -0.074 0.000 2.047 50 E HA -0.256 4.094 4.350 -0.000 0.000 0.191 50 E C 2.222 178.717 176.600 -0.175 0.000 0.987 50 E CA 1.582 57.918 56.400 -0.108 0.000 0.799 50 E CB -0.264 29.459 29.700 0.039 0.000 0.752 50 E HN 0.558 nan 8.360 nan 0.000 0.449 51 K N 1.207 121.535 120.400 -0.121 0.000 2.057 51 K HA -0.180 4.140 4.320 -0.000 0.000 0.207 51 K C 1.723 178.232 176.600 -0.153 0.000 1.049 51 K CA 1.606 57.831 56.287 -0.103 0.000 0.931 51 K CB -0.163 32.304 32.500 -0.056 0.000 0.714 51 K HN 0.048 nan 8.250 nan 0.000 0.440 52 E N 0.343 120.413 120.200 -0.217 0.000 2.204 52 E HA -0.110 4.240 4.350 -0.000 0.000 0.194 52 E C 1.608 178.033 176.600 -0.292 0.000 0.989 52 E CA 1.705 57.968 56.400 -0.228 0.000 0.824 52 E CB 0.127 29.689 29.700 -0.229 0.000 0.756 52 E HN 0.729 nan 8.360 nan 0.000 0.477 53 T N -4.575 109.714 114.554 -0.442 0.000 2.959 53 T HA 0.297 4.647 4.350 -0.000 0.000 0.254 53 T C 1.526 176.074 174.700 -0.253 0.000 1.003 53 T CA 0.420 62.278 62.100 -0.404 0.000 0.950 53 T CB 0.935 69.383 68.868 -0.699 0.000 1.090 53 T HN 0.199 nan 8.240 nan 0.000 0.503 54 G N 1.778 110.447 108.800 -0.218 0.000 2.168 54 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.263 54 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.263 54 G C 0.017 174.872 174.900 -0.074 0.000 0.977 54 G CA 0.294 45.325 45.100 -0.114 0.000 0.659 54 G HN 0.683 nan 8.290 nan 0.000 0.533 55 I N 0.826 121.335 120.570 -0.102 0.000 2.395 55 I HA 0.257 4.427 4.170 -0.000 0.000 0.289 55 I C 0.812 176.982 176.117 0.089 0.000 1.023 55 I CA -0.437 60.880 61.300 0.028 0.000 1.350 55 I CB 1.295 39.372 38.000 0.128 0.000 1.409 55 I HN -0.015 nan 8.210 nan 0.000 0.507 56 K N 6.237 126.696 120.400 0.098 0.000 2.258 56 K HA 0.423 4.743 4.320 -0.000 0.000 0.284 56 K C -1.175 175.508 176.600 0.139 0.000 1.051 56 K CA -0.417 55.930 56.287 0.101 0.000 0.923 56 K CB 1.132 33.675 32.500 0.071 0.000 1.046 56 K HN 0.376 nan 8.250 nan 0.000 0.474 57 V N 4.862 124.860 119.914 0.140 0.000 2.435 57 V HA 0.234 4.354 4.120 -0.000 0.000 0.290 57 V C -0.343 175.797 176.094 0.076 0.000 1.030 57 V CA -0.888 61.489 62.300 0.128 0.000 0.881 57 V CB 1.715 33.623 31.823 0.142 0.000 0.983 57 V HN 0.491 nan 8.190 nan 0.000 0.445 58 V N 5.818 125.739 119.914 0.011 0.000 2.311 58 V HA 0.318 4.438 4.120 -0.000 0.000 0.275 58 V C -0.859 175.274 176.094 0.065 0.000 1.022 58 V CA -0.600 61.644 62.300 -0.093 0.000 0.830 58 V CB 0.963 32.459 31.823 -0.544 0.000 1.012 58 V HN 0.765 nan 8.190 nan 0.000 0.452 59 Y N 4.061 124.364 120.300 0.004 0.000 2.342 59 Y HA 0.607 5.157 4.550 -0.000 0.000 0.338 59 Y C -0.205 175.759 175.900 0.108 0.000 0.965 59 Y CA -0.495 57.641 58.100 0.060 0.000 1.159 59 Y CB 1.215 39.702 38.460 0.044 0.000 1.157 59 Y HN 0.641 nan 8.280 nan 0.000 0.486 60 D N 4.098 124.444 120.400 -0.090 0.000 2.340 60 D HA 0.544 5.184 4.640 -0.000 0.000 0.240 60 D C -1.280 174.962 176.300 -0.098 0.000 1.001 60 D CA -0.282 53.736 54.000 0.030 0.000 0.888 60 D CB 2.159 43.090 40.800 0.217 0.000 1.310 60 D HN 0.401 nan 8.370 nan 0.000 0.474 61 V N -0.190 119.721 119.914 -0.005 0.000 2.960 61 V HA 0.944 5.064 4.120 -0.000 0.000 0.315 61 V C -0.679 175.347 176.094 -0.114 0.000 1.087 61 V CA -0.818 61.354 62.300 -0.214 0.000 0.982 61 V CB 1.460 33.184 31.823 -0.165 0.000 1.039 61 V HN 0.512 nan 8.190 nan 0.000 0.437 62 F N 0.145 119.820 119.950 -0.459 0.000 2.685 62 F HA 0.898 5.425 4.527 -0.000 0.000 0.315 62 F C -0.466 175.087 175.800 -0.413 0.000 1.126 62 F CA -0.726 56.992 58.000 -0.471 0.000 0.950 62 F CB 1.760 40.241 39.000 -0.865 0.000 1.360 62 F HN 0.562 nan 8.300 nan 0.000 0.469 63 D N -0.380 119.996 120.400 -0.040 0.000 2.636 63 D HA 0.245 4.885 4.640 -0.000 0.000 0.270 63 D C -0.638 175.805 176.300 0.238 0.000 1.430 63 D CA 0.067 54.133 54.000 0.110 0.000 0.796 63 D CB 0.314 41.248 40.800 0.224 0.000 1.117 63 D HN 0.633 nan 8.370 nan 0.000 0.480 64 S N -0.456 115.260 115.700 0.026 0.000 2.619 64 S HA 0.319 4.789 4.470 -0.000 0.000 0.280 64 S C 0.277 174.669 174.600 -0.346 0.000 1.150 64 S CA -0.603 57.584 58.200 -0.021 0.000 0.978 64 S CB 1.392 64.589 63.200 -0.006 0.000 1.041 64 S HN -0.064 nan 8.310 nan 0.000 0.485 65 N N 2.672 121.163 118.700 -0.349 0.000 2.223 65 N HA -0.081 4.659 4.740 -0.000 0.000 0.185 65 N C 1.057 176.224 175.510 -0.572 0.000 1.016 65 N CA 1.391 54.014 53.050 -0.710 0.000 0.863 65 N CB -0.053 37.587 38.487 -1.411 0.000 0.983 65 N HN 0.728 nan 8.380 nan 0.000 0.429 66 E N 0.046 120.063 120.200 -0.306 0.000 2.072 66 E HA -0.062 4.288 4.350 -0.000 0.000 0.191 66 E C 2.116 178.630 176.600 -0.143 0.000 0.985 66 E CA 0.506 56.839 56.400 -0.112 0.000 0.801 66 E CB -0.164 29.530 29.700 -0.009 0.000 0.750 66 E HN 0.073 nan 8.360 nan 0.000 0.452 67 V N 1.209 121.006 119.914 -0.194 0.000 2.295 67 V HA -0.239 3.881 4.120 -0.000 0.000 0.246 67 V C 2.273 178.209 176.094 -0.263 0.000 1.049 67 V CA 1.509 63.702 62.300 -0.178 0.000 1.024 67 V CB -0.537 31.191 31.823 -0.160 0.000 0.648 67 V HN 0.306 nan 8.190 nan 0.000 0.447 68 L N 0.092 120.996 121.223 -0.532 0.000 1.994 68 L HA -0.235 4.105 4.340 -0.000 0.000 0.208 68 L C 2.677 179.384 176.870 -0.272 0.000 1.071 68 L CA 2.491 56.983 54.840 -0.580 0.000 0.745 68 L CB -0.373 41.046 42.059 -1.067 0.000 0.892 68 L HN 0.485 nan 8.230 nan 0.000 0.431 69 E N -0.551 119.522 120.200 -0.212 0.000 2.130 69 E HA -0.217 4.133 4.350 -0.000 0.000 0.196 69 E C 1.963 178.527 176.600 -0.060 0.000 0.998 69 E CA 1.382 57.741 56.400 -0.069 0.000 0.806 69 E CB -0.238 29.490 29.700 0.047 0.000 0.738 69 E HN 0.608 nan 8.360 nan 0.000 0.459 70 G N 0.800 109.560 108.800 -0.067 0.000 2.421 70 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.216 70 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.216 70 G C 1.480 176.353 174.900 -0.044 0.000 1.171 70 G CA 0.991 46.065 45.100 -0.044 0.000 0.775 70 G HN 0.197 nan 8.290 nan 0.000 0.543 71 K N -0.159 120.212 120.400 -0.048 0.000 2.057 71 K HA 0.086 4.406 4.320 -0.000 0.000 0.207 71 K C 2.532 179.110 176.600 -0.037 0.000 1.049 71 K CA 0.724 56.994 56.287 -0.028 0.000 0.931 71 K CB -0.300 32.200 32.500 0.001 0.000 0.714 71 K HN 0.242 nan 8.250 nan 0.000 0.440 72 L N 0.409 121.597 121.223 -0.059 0.000 2.046 72 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 72 L C 2.447 179.253 176.870 -0.107 0.000 1.077 72 L CA 0.874 55.656 54.840 -0.096 0.000 0.747 72 L CB -0.268 41.706 42.059 -0.142 0.000 0.896 72 L HN 0.262 nan 8.230 nan 0.000 0.432 73 M N -0.998 118.553 119.600 -0.082 0.000 2.319 73 M HA -0.040 4.440 4.480 -0.000 0.000 0.265 73 M C 2.361 178.628 176.300 -0.055 0.000 1.068 73 M CA 1.353 56.610 55.300 -0.070 0.000 1.118 73 M CB -1.145 31.425 32.600 -0.051 0.000 1.395 73 M HN 0.232 nan 8.290 nan 0.000 0.435 74 A N 0.028 122.820 122.820 -0.045 0.000 2.167 74 A HA 0.413 4.733 4.320 -0.000 0.000 0.214 74 A C 1.287 178.848 177.584 -0.039 0.000 1.151 74 A CA 0.953 52.968 52.037 -0.036 0.000 0.735 74 A CB -0.729 18.254 19.000 -0.029 0.000 0.802 74 A HN 0.568 nan 8.150 nan 0.000 0.467 75 G N -1.718 107.054 108.800 -0.047 0.000 2.795 75 G HA2 0.121 4.081 3.960 -0.000 0.000 0.664 75 G HA3 0.121 4.081 3.960 -0.000 0.000 0.664 75 G C 0.198 175.076 174.900 -0.037 0.000 1.381 75 G CA -0.208 44.864 45.100 -0.046 0.000 0.853 75 G HN 1.499 nan 8.290 nan 0.000 0.545 76 S N -1.138 114.540 115.700 -0.035 0.000 3.405 76 S HA -0.225 4.245 4.470 -0.000 0.000 0.373 76 S C 1.839 176.412 174.600 -0.045 0.000 0.939 76 S CA 2.121 60.297 58.200 -0.039 0.000 1.295 76 S CB -1.546 61.627 63.200 -0.045 0.000 0.919 76 S HN 2.506 nan 8.310 nan 0.000 0.535 77 T N -1.397 113.149 114.554 -0.014 0.000 2.995 77 T HA 0.281 4.631 4.350 -0.000 0.000 0.269 77 T C 1.786 176.407 174.700 -0.131 0.000 1.091 77 T CA 1.187 63.295 62.100 0.013 0.000 1.128 77 T CB -0.378 68.595 68.868 0.176 0.000 0.891 77 T HN 2.061 nan 8.240 nan 0.000 0.492 78 G N 0.628 109.330 108.800 -0.162 0.000 2.147 78 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.244 78 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.244 78 G C -0.190 174.415 174.900 -0.492 0.000 1.005 78 G CA 0.056 44.960 45.100 -0.328 0.000 0.713 78 G HN 0.552 nan 8.290 nan 0.000 0.515 79 F N -0.030 119.900 119.950 -0.034 0.000 2.507 79 F HA 0.545 5.072 4.527 -0.000 0.000 0.327 79 F C 1.040 176.864 175.800 0.040 0.000 1.068 79 F CA -1.071 56.946 58.000 0.030 0.000 0.965 79 F CB 1.493 40.521 39.000 0.045 0.000 1.192 79 F HN -0.064 nan 8.300 nan 0.000 0.476 80 D N 1.446 122.010 120.400 0.273 0.000 2.338 80 D HA 0.180 4.820 4.640 -0.000 0.000 0.208 80 D C -0.022 176.391 176.300 0.189 0.000 0.997 80 D CA 0.983 55.084 54.000 0.169 0.000 0.880 80 D CB 0.881 41.750 40.800 0.114 0.000 0.980 80 D HN 0.189 nan 8.370 nan 0.000 0.509 81 L N 0.888 122.251 121.223 0.234 0.000 2.431 81 L HA 0.413 4.753 4.340 -0.000 0.000 0.266 81 L C -0.730 176.235 176.870 0.159 0.000 0.978 81 L CA -0.971 54.002 54.840 0.221 0.000 0.822 81 L CB 2.910 45.134 42.059 0.276 0.000 1.310 81 L HN -0.241 nan 8.230 nan 0.000 0.409 82 V N 0.161 120.121 119.914 0.077 0.000 3.078 82 V HA 0.686 4.806 4.120 -0.000 0.000 0.311 82 V C -0.753 175.209 176.094 -0.220 0.000 1.138 82 V CA -0.709 61.560 62.300 -0.053 0.000 1.007 82 V CB 2.251 34.106 31.823 0.055 0.000 1.045 82 V HN 0.363 nan 8.190 nan 0.000 0.432 83 V N 2.969 122.741 119.914 -0.237 0.000 2.260 83 V HA 0.423 4.543 4.120 -0.000 0.000 0.263 83 V C -2.236 173.956 176.094 0.163 0.000 1.036 83 V CA -1.108 61.070 62.300 -0.203 0.000 0.874 83 V CB 0.557 32.174 31.823 -0.344 0.000 1.116 83 V HN 0.880 nan 8.190 nan 0.000 0.454 84 P HA 0.342 nan 4.420 nan 0.000 0.278 84 P C 0.015 177.484 177.300 0.282 0.000 1.258 84 P CA -0.115 63.082 63.100 0.162 0.000 0.811 84 P CB 1.395 33.172 31.700 0.128 0.000 1.063 85 S N 0.001 115.885 115.700 0.306 0.000 2.603 85 S HA 0.300 4.770 4.470 -0.000 0.000 0.268 85 S C 1.706 176.469 174.600 0.271 0.000 1.317 85 S CA -0.033 58.349 58.200 0.303 0.000 1.012 85 S CB 0.655 64.035 63.200 0.301 0.000 0.926 85 S HN 0.560 nan 8.310 nan 0.000 0.539 86 A N 2.204 125.145 122.820 0.201 0.000 1.908 86 A HA -0.132 4.188 4.320 -0.000 0.000 0.218 86 A C 2.333 179.782 177.584 -0.224 0.000 1.181 86 A CA 2.103 54.165 52.037 0.042 0.000 0.627 86 A CB -1.268 17.776 19.000 0.072 0.000 0.818 86 A HN 0.899 nan 8.150 nan 0.000 0.445 87 S N -0.884 114.626 115.700 -0.317 0.000 2.382 87 S HA -0.147 4.323 4.470 -0.000 0.000 0.228 87 S C 1.665 176.221 174.600 -0.073 0.000 1.027 87 S CA 1.528 59.541 58.200 -0.312 0.000 0.991 87 S CB -0.800 62.328 63.200 -0.120 0.000 0.823 87 S HN 0.384 nan 8.310 nan 0.000 0.469 88 F N 1.505 121.462 119.950 0.012 0.000 2.325 88 F HA 0.233 4.760 4.527 0.000 0.000 0.299 88 F C 2.291 178.140 175.800 0.082 0.000 1.090 88 F CA 0.291 58.322 58.000 0.050 0.000 1.392 88 F CB -0.350 38.684 39.000 0.056 0.000 1.053 88 F HN 0.202 nan 8.300 nan 0.000 0.521 89 L N 0.672 122.058 121.223 0.272 0.000 2.056 89 L HA -0.208 4.132 4.340 -0.000 0.000 0.207 89 L C 2.249 179.240 176.870 0.201 0.000 1.078 89 L CA 2.045 57.039 54.840 0.258 0.000 0.749 89 L CB -0.816 41.349 42.059 0.176 0.000 0.901 89 L HN 0.283 nan 8.230 nan 0.000 0.433 90 E N 0.026 120.322 120.200 0.160 0.000 2.097 90 E HA -0.320 4.030 4.350 -0.000 0.000 0.196 90 E C 2.341 178.986 176.600 0.075 0.000 1.000 90 E CA 1.591 58.075 56.400 0.141 0.000 0.804 90 E CB -0.112 29.720 29.700 0.220 0.000 0.740 90 E HN 0.418 nan 8.360 nan 0.000 0.454 91 R N -0.081 120.454 120.500 0.059 0.000 2.062 91 R HA -0.136 4.204 4.340 -0.000 0.000 0.229 91 R C 2.423 178.731 176.300 0.013 0.000 1.128 91 R CA 1.814 57.923 56.100 0.016 0.000 0.960 91 R CB -0.005 30.285 30.300 -0.017 0.000 0.855 91 R HN 0.263 nan 8.270 nan 0.000 0.432 92 Q N 0.339 120.173 119.800 0.057 0.000 2.167 92 Q HA -0.141 4.199 4.340 -0.000 0.000 0.202 92 Q C 2.042 177.992 176.000 -0.084 0.000 0.970 92 Q CA 1.430 57.226 55.803 -0.013 0.000 0.855 92 Q CB -0.110 28.652 28.738 0.039 0.000 0.911 92 Q HN 0.377 nan 8.270 nan 0.000 0.438 93 L N -2.285 118.930 121.223 -0.013 0.000 2.313 93 L HA 0.078 4.418 4.340 -0.000 0.000 0.214 93 L C 1.833 178.609 176.870 -0.158 0.000 1.119 93 L CA 1.250 56.001 54.840 -0.148 0.000 0.809 93 L CB -0.898 40.959 42.059 -0.337 0.000 0.933 93 L HN -0.121 nan 8.230 nan 0.000 0.449 94 T N 0.310 114.812 114.554 -0.087 0.000 2.915 94 T HA 0.036 4.386 4.350 -0.000 0.000 0.269 94 T C 1.871 176.533 174.700 -0.064 0.000 1.071 94 T CA 1.184 63.246 62.100 -0.063 0.000 1.132 94 T CB -0.319 68.528 68.868 -0.035 0.000 0.878 94 T HN 0.530 nan 8.240 nan 0.000 0.479 95 A N 0.731 123.502 122.820 -0.082 0.000 2.238 95 A HA 0.515 4.835 4.320 -0.000 0.000 0.208 95 A C 1.871 179.398 177.584 -0.095 0.000 1.177 95 A CA 0.543 52.529 52.037 -0.083 0.000 0.804 95 A CB -0.928 18.014 19.000 -0.097 0.000 0.823 95 A HN 0.712 nan 8.150 nan 0.000 0.482 96 G N -1.209 107.528 108.800 -0.105 0.000 2.221 96 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.265 96 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.265 96 G C 0.724 175.557 174.900 -0.112 0.000 1.041 96 G CA 0.411 45.466 45.100 -0.075 0.000 0.807 96 G HN 0.623 nan 8.290 nan 0.000 0.502 97 V N -1.272 118.484 119.914 -0.264 0.000 2.719 97 V HA 0.239 4.359 4.120 -0.000 0.000 0.252 97 V C 1.197 177.028 176.094 -0.438 0.000 1.065 97 V CA 1.400 63.434 62.300 -0.443 0.000 1.086 97 V CB -0.414 30.959 31.823 -0.749 0.000 0.700 97 V HN 0.362 nan 8.190 nan 0.000 0.467 98 F N 0.037 120.028 119.950 0.069 0.000 2.523 98 F HA 0.583 5.110 4.527 -0.000 0.000 0.329 98 F C 0.359 176.373 175.800 0.356 0.000 1.061 98 F CA -1.555 56.561 58.000 0.193 0.000 0.967 98 F CB 1.130 40.273 39.000 0.239 0.000 1.218 98 F HN 0.007 nan 8.300 nan 0.000 0.480 99 Q N 1.762 121.890 119.800 0.546 0.000 2.266 99 Q HA 0.598 4.938 4.340 -0.000 0.000 0.261 99 Q C -2.942 173.183 176.000 0.208 0.000 0.985 99 Q CA -2.207 53.818 55.803 0.370 0.000 0.873 99 Q CB 1.643 30.509 28.738 0.213 0.000 1.306 99 Q HN 0.210 nan 8.270 nan 0.000 0.447 100 P HA 0.051 nan 4.420 nan 0.000 0.272 100 P C -0.708 176.474 177.300 -0.197 0.000 1.223 100 P CA -0.104 62.613 63.100 -0.638 0.000 0.784 100 P CB 0.636 31.885 31.700 -0.752 0.000 0.923 101 L N 1.969 123.088 121.223 -0.173 0.000 2.290 101 L HA 0.210 4.550 4.340 -0.000 0.000 0.284 101 L C 0.910 177.768 176.870 -0.020 0.000 1.078 101 L CA -0.417 54.429 54.840 0.010 0.000 0.815 101 L CB 0.200 42.271 42.059 0.019 0.000 1.162 101 L HN 0.315 nan 8.230 nan 0.000 0.435 102 D N 3.544 124.020 120.400 0.127 0.000 2.402 102 D HA 0.032 4.672 4.640 -0.000 0.000 0.235 102 D C 0.847 177.087 176.300 -0.099 0.000 1.226 102 D CA 0.065 54.035 54.000 -0.050 0.000 0.918 102 D CB 0.785 41.513 40.800 -0.120 0.000 1.043 102 D HN 0.381 nan 8.370 nan 0.000 0.506 103 K N 1.154 121.428 120.400 -0.210 0.000 2.442 103 K HA -0.084 4.236 4.320 -0.000 0.000 0.198 103 K C 1.757 178.252 176.600 -0.174 0.000 1.042 103 K CA 0.657 56.769 56.287 -0.293 0.000 0.958 103 K CB 0.131 32.283 32.500 -0.580 0.000 0.766 103 K HN 0.379 nan 8.250 nan 0.000 0.474 104 S N 0.855 116.466 115.700 -0.149 0.000 2.515 104 S HA -0.030 4.440 4.470 -0.000 0.000 0.231 104 S C 1.410 175.950 174.600 -0.100 0.000 0.987 104 S CA 0.624 58.759 58.200 -0.108 0.000 0.936 104 S CB 0.037 63.176 63.200 -0.102 0.000 0.766 104 S HN 0.178 nan 8.310 nan 0.000 0.528 105 K N 0.586 120.900 120.400 -0.143 0.000 2.417 105 K HA 0.318 4.638 4.320 -0.000 0.000 0.196 105 K C -0.525 176.073 176.600 -0.004 0.000 1.023 105 K CA 0.112 56.300 56.287 -0.165 0.000 1.122 105 K CB 0.064 32.263 32.500 -0.502 0.000 0.850 105 K HN 0.410 nan 8.250 nan 0.000 0.521 106 L N 1.564 122.821 121.223 0.058 0.000 2.480 106 L HA 0.205 4.545 4.340 -0.000 0.000 0.253 106 L C -1.845 175.122 176.870 0.162 0.000 1.324 106 L CA -1.346 53.598 54.840 0.172 0.000 0.916 106 L CB 1.419 43.668 42.059 0.317 0.000 1.160 106 L HN -0.159 nan 8.230 nan 0.000 0.503 107 P HA -0.213 nan 4.420 nan 0.000 0.217 107 P C 0.612 177.985 177.300 0.122 0.000 1.151 107 P CA 1.455 64.609 63.100 0.090 0.000 0.849 107 P CB 0.373 32.108 31.700 0.059 0.000 0.787 108 E N -1.588 118.690 120.200 0.130 0.000 2.463 108 E HA -0.076 4.274 4.350 -0.000 0.000 0.191 108 E C 1.591 178.282 176.600 0.151 0.000 1.083 108 E CA -0.165 56.300 56.400 0.110 0.000 0.872 108 E CB -0.722 29.014 29.700 0.061 0.000 0.966 108 E HN 0.491 nan 8.360 nan 0.000 0.491 109 W N 2.821 124.133 121.300 0.019 0.000 2.331 109 W HA -0.218 4.442 4.660 -0.000 0.000 0.291 109 W C 0.859 177.387 176.519 0.016 0.000 1.214 109 W CA 1.238 58.596 57.345 0.023 0.000 1.228 109 W CB 0.190 29.666 29.460 0.027 0.000 1.135 109 W HN -0.013 nan 8.180 nan 0.000 0.537 110 K N 0.375 120.901 120.400 0.211 0.000 2.574 110 K HA -0.127 4.193 4.320 -0.000 0.000 0.193 110 K C 1.098 177.704 176.600 0.011 0.000 1.035 110 K CA 0.733 57.087 56.287 0.113 0.000 0.982 110 K CB -0.988 31.577 32.500 0.108 0.000 0.795 110 K HN 0.207 nan 8.250 nan 0.000 0.491 111 N N 0.958 119.642 118.700 -0.027 0.000 2.331 111 N HA -0.008 4.732 4.740 -0.000 0.000 0.180 111 N C 0.522 175.976 175.510 -0.093 0.000 1.019 111 N CA 0.286 53.305 53.050 -0.051 0.000 0.881 111 N CB -0.099 38.356 38.487 -0.053 0.000 0.972 111 N HN 0.217 nan 8.380 nan 0.000 0.435 112 L N 1.618 122.730 121.223 -0.184 0.000 2.499 112 L HA 0.007 4.347 4.340 -0.000 0.000 0.273 112 L C 0.749 177.534 176.870 -0.142 0.000 1.195 112 L CA -0.202 54.502 54.840 -0.228 0.000 0.882 112 L CB 0.195 41.968 42.059 -0.475 0.000 1.133 112 L HN 0.044 nan 8.230 nan 0.000 0.483 113 D N 5.835 126.174 120.400 -0.102 0.000 2.487 113 D HA -0.019 4.621 4.640 -0.000 0.000 0.243 113 D C -1.361 174.885 176.300 -0.090 0.000 1.154 113 D CA -1.180 52.777 54.000 -0.071 0.000 0.876 113 D CB 1.436 42.203 40.800 -0.054 0.000 1.161 113 D HN 0.305 nan 8.370 nan 0.000 0.478 114 P HA -0.141 nan 4.420 nan 0.000 0.219 114 P C 1.078 178.336 177.300 -0.070 0.000 1.150 114 P CA 1.013 64.087 63.100 -0.044 0.000 0.814 114 P CB 0.109 31.800 31.700 -0.014 0.000 0.787 115 E N 0.469 120.618 120.200 -0.086 0.000 2.106 115 E HA -0.100 4.250 4.350 -0.000 0.000 0.192 115 E C 2.109 178.584 176.600 -0.208 0.000 0.984 115 E CA 0.737 57.066 56.400 -0.118 0.000 0.806 115 E CB -0.991 28.650 29.700 -0.099 0.000 0.750 115 E HN 0.199 nan 8.360 nan 0.000 0.458 116 L N 0.553 121.625 121.223 -0.251 0.000 2.217 116 L HA -0.066 4.274 4.340 -0.000 0.000 0.211 116 L C 2.605 179.271 176.870 -0.339 0.000 1.107 116 L CA 0.633 55.232 54.840 -0.401 0.000 0.783 116 L CB -0.302 41.541 42.059 -0.360 0.000 0.919 116 L HN 0.229 nan 8.230 nan 0.000 0.442 117 L N -0.334 120.771 121.223 -0.196 0.000 2.156 117 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 117 L C 2.556 179.372 176.870 -0.091 0.000 1.095 117 L CA 1.186 55.961 54.840 -0.108 0.000 0.770 117 L CB -0.227 41.815 42.059 -0.028 0.000 0.914 117 L HN 0.177 nan 8.230 nan 0.000 0.439 118 K N -0.081 120.251 120.400 -0.112 0.000 2.057 118 K HA -0.128 4.192 4.320 -0.000 0.000 0.206 118 K C 2.054 178.571 176.600 -0.137 0.000 1.050 118 K CA 1.131 57.364 56.287 -0.090 0.000 0.935 118 K CB -0.070 32.382 32.500 -0.080 0.000 0.715 118 K HN 0.192 nan 8.250 nan 0.000 0.439 119 L N 0.275 121.344 121.223 -0.256 0.000 2.046 119 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 119 L C 2.148 178.867 176.870 -0.251 0.000 1.077 119 L CA 0.947 55.585 54.840 -0.336 0.000 0.747 119 L CB -0.366 41.266 42.059 -0.711 0.000 0.896 119 L HN 0.013 nan 8.230 nan 0.000 0.432 120 V N -0.089 119.665 119.914 -0.266 0.000 2.809 120 V HA -0.154 3.966 4.120 -0.000 0.000 0.256 120 V C 2.582 178.727 176.094 0.085 0.000 1.080 120 V CA 1.316 63.601 62.300 -0.025 0.000 1.102 120 V CB -0.617 31.186 31.823 -0.034 0.000 0.705 120 V HN 0.446 nan 8.190 nan 0.000 0.475 121 A N -0.296 122.533 122.820 0.015 0.000 2.121 121 A HA -0.160 4.160 4.320 -0.000 0.000 0.218 121 A C 2.256 179.845 177.584 0.009 0.000 1.154 121 A CA 1.253 53.316 52.037 0.043 0.000 0.679 121 A CB -0.343 18.672 19.000 0.025 0.000 0.795 121 A HN 0.518 nan 8.150 nan 0.000 0.458 122 K N -1.197 119.160 120.400 -0.070 0.000 2.211 122 K HA -0.136 4.184 4.320 -0.000 0.000 0.203 122 K C 1.342 177.782 176.600 -0.267 0.000 1.050 122 K CA 1.635 57.804 56.287 -0.196 0.000 0.945 122 K CB -0.183 32.132 32.500 -0.308 0.000 0.732 122 K HN 0.762 nan 8.250 nan 0.000 0.451 123 H N -1.273 117.835 119.070 0.063 0.000 2.639 123 H HA 0.088 4.644 4.556 -0.000 0.000 0.267 123 H C -0.183 175.198 175.328 0.089 0.000 0.958 123 H CA 0.201 56.297 56.048 0.079 0.000 1.221 123 H CB 0.545 30.371 29.762 0.107 0.000 1.446 123 H HN -0.032 nan 8.280 nan 0.000 0.512 124 D N 1.351 121.876 120.400 0.207 0.000 2.378 124 D HA 0.137 4.777 4.640 -0.000 0.000 0.265 124 D C -2.863 173.541 176.300 0.174 0.000 1.229 124 D CA -2.632 51.495 54.000 0.213 0.000 0.914 124 D CB 1.057 42.007 40.800 0.250 0.000 1.140 124 D HN -0.030 nan 8.370 nan 0.000 0.516 125 P HA 0.160 nan 4.420 nan 0.000 0.267 125 P C 0.005 177.376 177.300 0.119 0.000 1.209 125 P CA 0.283 63.446 63.100 0.105 0.000 0.763 125 P CB 0.833 32.585 31.700 0.086 0.000 0.816 126 D N 2.252 122.707 120.400 0.091 0.000 3.077 126 D HA -0.178 4.462 4.640 -0.000 0.000 0.212 126 D C -0.123 176.235 176.300 0.097 0.000 1.125 126 D CA 0.910 54.955 54.000 0.076 0.000 0.970 126 D CB -1.824 39.007 40.800 0.052 0.000 1.110 126 D HN 0.518 nan 8.370 nan 0.000 0.419 127 N N -0.946 117.847 118.700 0.154 0.000 2.714 127 N HA -0.249 4.491 4.740 -0.000 0.000 0.252 127 N C 0.642 176.239 175.510 0.145 0.000 1.014 127 N CA 1.391 54.572 53.050 0.219 0.000 0.735 127 N CB -0.660 38.026 38.487 0.332 0.000 0.924 127 N HN 0.595 nan 8.380 nan 0.000 0.540 128 K N -0.959 119.512 120.400 0.118 0.000 2.305 128 K HA 0.040 4.360 4.320 -0.000 0.000 0.199 128 K C 1.042 177.501 176.600 -0.235 0.000 1.047 128 K CA 0.974 57.204 56.287 -0.096 0.000 0.976 128 K CB 0.121 32.523 32.500 -0.163 0.000 0.765 128 K HN 0.199 nan 8.250 nan 0.000 0.474 129 F N -0.278 119.727 119.950 0.092 0.000 2.789 129 F HA 0.330 4.857 4.527 -0.000 0.000 0.320 129 F C 0.489 176.319 175.800 0.051 0.000 1.079 129 F CA -0.638 57.408 58.000 0.075 0.000 1.205 129 F CB 0.943 39.996 39.000 0.089 0.000 1.046 129 F HN -0.194 nan 8.300 nan 0.000 0.586 130 A N 0.627 123.622 122.820 0.291 0.000 2.498 130 A HA 0.731 5.051 4.320 -0.000 0.000 0.298 130 A C -1.204 176.592 177.584 0.353 0.000 1.075 130 A CA -0.569 51.612 52.037 0.241 0.000 0.714 130 A CB 1.496 20.587 19.000 0.152 0.000 1.299 130 A HN 0.100 nan 8.150 nan 0.000 0.407 131 M N 2.562 122.339 119.600 0.295 0.000 2.114 131 M HA 0.422 4.902 4.480 -0.000 0.000 0.332 131 M C -2.661 173.724 176.300 0.142 0.000 1.014 131 M CA -2.123 53.283 55.300 0.176 0.000 0.956 131 M CB 1.554 34.264 32.600 0.183 0.000 1.551 131 M HN 0.302 nan 8.290 nan 0.000 0.427 132 P HA -0.049 nan 4.420 nan 0.000 0.264 132 P C -1.355 176.066 177.300 0.201 0.000 1.183 132 P CA 0.372 63.535 63.100 0.107 0.000 0.763 132 P CB 0.372 32.064 31.700 -0.012 0.000 0.807 133 Y N 3.711 124.078 120.300 0.111 0.000 2.972 133 Y HA 0.371 4.921 4.550 -0.000 0.000 0.211 133 Y C 0.096 176.005 175.900 0.016 0.000 0.969 133 Y CA 0.777 58.934 58.100 0.094 0.000 1.574 133 Y CB 0.445 39.019 38.460 0.190 0.000 1.364 133 Y HN 0.136 nan 8.280 nan 0.000 0.467 134 M N 0.676 120.137 119.600 -0.231 0.000 2.690 134 M HA 0.307 4.787 4.480 -0.000 0.000 0.302 134 M C -1.405 174.927 176.300 0.053 0.000 1.234 134 M CA -0.586 54.528 55.300 -0.310 0.000 0.853 134 M CB 2.545 34.644 32.600 -0.835 0.000 1.748 134 M HN 0.600 nan 8.290 nan 0.000 0.469 135 W N 0.263 121.435 121.300 -0.214 0.000 3.213 135 W HA 0.864 5.524 4.660 -0.000 0.000 0.318 135 W C -2.102 174.093 176.519 -0.541 0.000 1.248 135 W CA -0.940 56.151 57.345 -0.423 0.000 1.187 135 W CB 0.998 30.337 29.460 -0.203 0.000 1.403 135 W HN 0.925 nan 8.180 nan 0.000 0.556 136 A N 1.530 123.654 122.820 -1.160 0.000 2.588 136 A HA 0.851 5.171 4.320 -0.000 0.000 0.309 136 A C -0.768 176.288 177.584 -0.881 0.000 1.173 136 A CA -0.159 51.240 52.037 -1.063 0.000 0.631 136 A CB 0.972 19.664 19.000 -0.513 0.000 1.364 136 A HN 1.065 nan 8.150 nan 0.000 0.526 137 T N -2.039 112.369 114.554 -0.244 0.000 2.916 137 T HA 0.710 5.060 4.350 -0.000 0.000 0.292 137 T C -0.614 174.419 174.700 0.556 0.000 1.064 137 T CA -0.408 61.783 62.100 0.152 0.000 1.011 137 T CB 1.590 70.551 68.868 0.155 0.000 1.152 137 T HN 0.674 nan 8.240 nan 0.000 0.510 138 T N 1.649 116.522 114.554 0.531 0.000 2.753 138 T HA 0.689 5.039 4.350 -0.000 0.000 0.297 138 T C 0.471 175.415 174.700 0.405 0.000 0.981 138 T CA -0.288 62.113 62.100 0.503 0.000 0.956 138 T CB 0.699 69.802 68.868 0.392 0.000 0.936 138 T HN 1.021 nan 8.240 nan 0.000 0.463 139 G N 2.263 111.251 108.800 0.314 0.000 3.085 139 G HA2 0.707 4.667 3.960 -0.000 0.000 0.264 139 G HA3 0.707 4.667 3.960 -0.000 0.000 0.264 139 G C -1.281 173.316 174.900 -0.505 0.000 1.206 139 G CA -0.796 44.145 45.100 -0.265 0.000 0.809 139 G HN 0.634 nan 8.290 nan 0.000 0.592 140 I N 1.265 121.257 120.570 -0.963 0.000 2.354 140 I HA 0.529 4.699 4.170 -0.000 0.000 0.292 140 I C 0.548 176.410 176.117 -0.425 0.000 0.989 140 I CA -0.532 60.400 61.300 -0.614 0.000 1.188 140 I CB 1.880 39.514 38.000 -0.611 0.000 1.342 140 I HN 0.491 nan 8.210 nan 0.000 0.457 141 G N 5.841 114.561 108.800 -0.133 0.000 2.372 141 G HA2 0.635 4.595 3.960 -0.000 0.000 0.323 141 G HA3 0.635 4.595 3.960 -0.000 0.000 0.323 141 G C -1.403 173.507 174.900 0.017 0.000 1.152 141 G CA -0.280 44.796 45.100 -0.041 0.000 0.906 141 G HN 0.592 nan 8.290 nan 0.000 0.460 142 Y N 0.168 120.363 120.300 -0.176 0.000 2.581 142 Y HA 0.551 5.101 4.550 0.000 0.000 0.337 142 Y C -0.745 175.092 175.900 -0.106 0.000 1.108 142 Y CA -2.011 56.005 58.100 -0.139 0.000 1.033 142 Y CB 1.403 39.767 38.460 -0.161 0.000 1.318 142 Y HN 0.396 nan 8.280 nan 0.000 0.459 143 N N 2.194 120.905 118.700 0.019 0.000 2.399 143 N HA 0.085 4.825 4.740 -0.000 0.000 0.259 143 N C 0.712 176.264 175.510 0.069 0.000 1.160 143 N CA 0.258 53.291 53.050 -0.027 0.000 0.946 143 N CB 1.427 39.913 38.487 -0.001 0.000 1.156 143 N HN 0.759 nan 8.380 nan 0.000 0.489 144 V N 3.369 123.273 119.914 -0.017 0.000 2.282 144 V HA -0.263 3.857 4.120 -0.000 0.000 0.249 144 V C 1.567 177.716 176.094 0.092 0.000 1.057 144 V CA 1.859 64.225 62.300 0.111 0.000 1.032 144 V CB -0.274 31.556 31.823 0.012 0.000 0.645 144 V HN 0.615 nan 8.190 nan 0.000 0.447 145 D N -0.383 120.038 120.400 0.036 0.000 2.123 145 D HA -0.098 4.542 4.640 -0.000 0.000 0.200 145 D C 2.258 178.571 176.300 0.022 0.000 0.976 145 D CA 1.002 55.016 54.000 0.024 0.000 0.831 145 D CB -0.184 40.621 40.800 0.008 0.000 0.974 145 D HN 0.434 nan 8.370 nan 0.000 0.469 146 K N 0.521 120.934 120.400 0.022 0.000 2.097 146 K HA -0.034 4.286 4.320 -0.000 0.000 0.205 146 K C 2.166 178.773 176.600 0.012 0.000 1.050 146 K CA 0.376 56.671 56.287 0.013 0.000 0.938 146 K CB 0.026 32.531 32.500 0.009 0.000 0.718 146 K HN -0.037 nan 8.250 nan 0.000 0.442 147 V N 1.859 121.792 119.914 0.032 0.000 2.427 147 V HA -0.233 3.887 4.120 -0.000 0.000 0.248 147 V C 1.965 178.050 176.094 -0.014 0.000 1.051 147 V CA 1.697 63.998 62.300 0.003 0.000 1.048 147 V CB -0.272 31.553 31.823 0.003 0.000 0.666 147 V HN 0.280 nan 8.190 nan 0.000 0.456 148 K N -0.165 120.238 120.400 0.005 0.000 2.217 148 K HA 0.009 4.329 4.320 -0.000 0.000 0.202 148 K C 2.177 178.773 176.600 -0.007 0.000 1.051 148 K CA 1.148 57.432 56.287 -0.005 0.000 0.952 148 K CB -0.228 32.277 32.500 0.009 0.000 0.736 148 K HN 0.475 nan 8.250 nan 0.000 0.453 149 A N 0.665 123.483 122.820 -0.003 0.000 1.968 149 A HA -0.050 4.270 4.320 -0.000 0.000 0.217 149 A C 2.169 179.746 177.584 -0.011 0.000 1.169 149 A CA 1.003 53.037 52.037 -0.006 0.000 0.638 149 A CB -0.093 18.905 19.000 -0.003 0.000 0.812 149 A HN 0.046 nan 8.150 nan 0.000 0.446 150 V N -0.667 119.238 119.914 -0.015 0.000 2.575 150 V HA 0.034 4.154 4.120 -0.000 0.000 0.242 150 V C 1.900 177.979 176.094 -0.024 0.000 1.045 150 V CA 1.188 63.476 62.300 -0.019 0.000 1.065 150 V CB -0.279 31.531 31.823 -0.022 0.000 0.717 150 V HN 0.509 nan 8.190 nan 0.000 0.467 151 L N 0.119 121.323 121.223 -0.031 0.000 2.667 151 L HA 0.532 4.872 4.340 -0.000 0.000 0.232 151 L C 0.969 177.820 176.870 -0.032 0.000 1.138 151 L CA 0.494 55.312 54.840 -0.036 0.000 0.921 151 L CB -0.273 41.754 42.059 -0.054 0.000 1.180 151 L HN 0.500 nan 8.230 nan 0.000 0.487 152 G N 0.860 109.645 108.800 -0.025 0.000 2.746 152 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.685 152 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.685 152 G C 0.377 175.264 174.900 -0.021 0.000 1.350 152 G CA 0.049 45.137 45.100 -0.020 0.000 0.837 152 G HN 0.296 nan 8.290 nan 0.000 0.564 153 E N 0.163 120.354 120.200 -0.015 0.000 2.171 153 E HA -0.213 4.137 4.350 -0.000 0.000 0.197 153 E C 1.647 178.236 176.600 -0.019 0.000 0.997 153 E CA 1.599 57.991 56.400 -0.013 0.000 0.810 153 E CB -0.161 29.534 29.700 -0.008 0.000 0.738 153 E HN 0.568 nan 8.360 nan 0.000 0.467 154 N N 0.054 118.739 118.700 -0.024 0.000 2.458 154 N HA 0.154 4.894 4.740 -0.000 0.000 0.274 154 N C -0.558 174.923 175.510 -0.048 0.000 1.242 154 N CA 0.171 53.202 53.050 -0.031 0.000 0.904 154 N CB 0.493 38.966 38.487 -0.023 0.000 1.206 154 N HN 0.036 nan 8.380 nan 0.000 0.510 155 A N 2.236 125.019 122.820 -0.062 0.000 2.561 155 A HA 0.155 4.475 4.320 -0.000 0.000 0.234 155 A C -1.394 176.118 177.584 -0.119 0.000 1.055 155 A CA -0.676 51.306 52.037 -0.092 0.000 0.756 155 A CB -0.128 18.802 19.000 -0.116 0.000 0.986 155 A HN 0.241 nan 8.150 nan 0.000 0.505 156 P HA 0.052 nan 4.420 nan 0.000 0.246 156 P C 0.815 177.989 177.300 -0.209 0.000 1.675 156 P CA -0.007 63.019 63.100 -0.123 0.000 0.908 156 P CB -0.018 31.635 31.700 -0.079 0.000 1.890 157 V N 1.364 121.115 119.914 -0.271 0.000 2.688 157 V HA -0.191 3.929 4.120 -0.000 0.000 0.256 157 V C 1.728 177.603 176.094 -0.365 0.000 1.084 157 V CA 2.425 64.459 62.300 -0.443 0.000 1.103 157 V CB -0.763 30.799 31.823 -0.435 0.000 0.688 157 V HN 0.397 nan 8.190 nan 0.000 0.480 158 D N -1.419 118.843 120.400 -0.230 0.000 2.358 158 D HA 0.113 4.753 4.640 -0.000 0.000 0.224 158 D C 0.555 176.731 176.300 -0.206 0.000 1.123 158 D CA 0.387 54.269 54.000 -0.197 0.000 0.833 158 D CB 0.418 41.155 40.800 -0.105 0.000 0.946 158 D HN 0.412 nan 8.370 nan 0.000 0.505 159 S N -1.255 114.305 115.700 -0.233 0.000 2.588 159 S HA 0.370 4.840 4.470 -0.000 0.000 0.275 159 S C -0.503 173.976 174.600 -0.201 0.000 1.130 159 S CA -0.913 57.196 58.200 -0.153 0.000 0.855 159 S CB 0.489 63.682 63.200 -0.011 0.000 1.116 159 S HN 0.135 nan 8.310 nan 0.000 0.472 160 W N 1.327 122.563 121.300 -0.107 0.000 2.611 160 W HA 0.057 4.717 4.660 0.000 0.000 0.251 160 W C 1.300 177.631 176.519 -0.314 0.000 1.265 160 W CA 0.140 57.323 57.345 -0.270 0.000 1.295 160 W CB 0.046 29.276 29.460 -0.383 0.000 1.129 160 W HN 0.725 nan 8.180 nan 0.000 0.630 161 D N 0.098 120.554 120.400 0.093 0.000 2.221 161 D HA -0.185 4.455 4.640 -0.000 0.000 0.204 161 D C 2.087 178.383 176.300 -0.006 0.000 0.982 161 D CA 1.052 55.111 54.000 0.099 0.000 0.857 161 D CB -0.475 40.395 40.800 0.118 0.000 0.934 161 D HN 0.170 nan 8.370 nan 0.000 0.475 162 L N 0.178 121.352 121.223 -0.081 0.000 2.079 162 L HA -0.060 4.280 4.340 -0.000 0.000 0.210 162 L C 1.822 178.636 176.870 -0.094 0.000 1.081 162 L CA 1.466 56.227 54.840 -0.131 0.000 0.752 162 L CB 0.009 41.915 42.059 -0.255 0.000 0.896 162 L HN 0.042 nan 8.230 nan 0.000 0.433 163 I N -2.450 118.081 120.570 -0.066 0.000 4.403 163 I HA 0.075 4.245 4.170 -0.000 0.000 0.331 163 I C 0.971 177.110 176.117 0.036 0.000 1.327 163 I CA 0.053 61.349 61.300 -0.006 0.000 1.175 163 I CB 0.416 38.406 38.000 -0.017 0.000 1.165 163 I HN 0.106 nan 8.210 nan 0.000 0.413 164 L N 0.781 121.969 121.223 -0.059 0.000 2.693 164 L HA 0.281 4.620 4.340 -0.000 0.000 0.235 164 L C 0.449 177.335 176.870 0.026 0.000 1.127 164 L CA 0.070 54.841 54.840 -0.114 0.000 0.914 164 L CB 0.147 41.860 42.059 -0.578 0.000 1.193 164 L HN -0.019 nan 8.230 nan 0.000 0.502 165 K N 1.156 121.592 120.400 0.061 0.000 2.263 165 K HA 0.249 4.569 4.320 -0.000 0.000 0.272 165 K C -1.721 174.910 176.600 0.051 0.000 1.033 165 K CA -1.877 54.475 56.287 0.108 0.000 0.884 165 K CB 1.968 34.532 32.500 0.107 0.000 1.107 165 K HN -0.253 nan 8.250 nan 0.000 0.460 166 P HA -0.219 nan 4.420 nan 0.000 0.217 166 P C 0.560 177.861 177.300 0.002 0.000 1.148 166 P CA 1.085 64.193 63.100 0.014 0.000 0.828 166 P CB 0.333 32.039 31.700 0.011 0.000 0.783 167 E N -0.680 119.526 120.200 0.010 0.000 2.085 167 E HA -0.176 4.174 4.350 -0.000 0.000 0.194 167 E C 1.693 178.289 176.600 -0.008 0.000 0.994 167 E CA 1.086 57.486 56.400 0.001 0.000 0.801 167 E CB -0.590 29.114 29.700 0.007 0.000 0.743 167 E HN 0.341 nan 8.360 nan 0.000 0.453 168 N N 0.554 119.250 118.700 -0.007 0.000 2.173 168 N HA -0.099 4.641 4.740 -0.000 0.000 0.184 168 N C 1.929 177.422 175.510 -0.027 0.000 1.025 168 N CA 0.345 53.383 53.050 -0.021 0.000 0.852 168 N CB -0.444 38.028 38.487 -0.025 0.000 0.998 168 N HN 0.065 nan 8.380 nan 0.000 0.427 169 L N 2.017 123.227 121.223 -0.022 0.000 2.187 169 L HA -0.104 4.236 4.340 -0.000 0.000 0.213 169 L C 2.002 178.847 176.870 -0.043 0.000 1.100 169 L CA 1.488 56.309 54.840 -0.031 0.000 0.765 169 L CB -0.415 41.628 42.059 -0.027 0.000 0.904 169 L HN 0.128 nan 8.230 nan 0.000 0.437 170 E N -0.891 119.288 120.200 -0.035 0.000 2.072 170 E HA -0.192 4.158 4.350 -0.000 0.000 0.191 170 E C 2.096 178.675 176.600 -0.034 0.000 0.985 170 E CA 1.123 57.502 56.400 -0.036 0.000 0.801 170 E CB 0.075 29.759 29.700 -0.027 0.000 0.750 170 E HN 0.421 nan 8.360 nan 0.000 0.452 171 K N -0.075 120.306 120.400 -0.031 0.000 2.155 171 K HA -0.050 4.270 4.320 -0.000 0.000 0.203 171 K C 1.926 178.505 176.600 -0.034 0.000 1.052 171 K CA 0.761 57.030 56.287 -0.030 0.000 0.948 171 K CB 0.057 32.540 32.500 -0.028 0.000 0.728 171 K HN 0.188 nan 8.250 nan 0.000 0.448 172 L N 1.000 122.199 121.223 -0.040 0.000 2.418 172 L HA -0.006 4.334 4.340 -0.000 0.000 0.218 172 L C 2.371 179.210 176.870 -0.051 0.000 1.125 172 L CA 0.388 55.202 54.840 -0.044 0.000 0.835 172 L CB -0.243 41.787 42.059 -0.049 0.000 0.953 172 L HN 0.119 nan 8.230 nan 0.000 0.454 173 K N 0.945 121.312 120.400 -0.055 0.000 2.127 173 K HA -0.257 4.063 4.320 -0.000 0.000 0.208 173 K C 2.297 178.863 176.600 -0.056 0.000 1.047 173 K CA 2.032 58.280 56.287 -0.066 0.000 0.927 173 K CB -0.029 32.434 32.500 -0.062 0.000 0.716 173 K HN 0.407 nan 8.250 nan 0.000 0.450 174 S N 0.478 116.153 115.700 -0.041 0.000 2.356 174 S HA -0.192 4.278 4.470 -0.000 0.000 0.223 174 S C 2.405 176.987 174.600 -0.030 0.000 1.032 174 S CA 1.213 59.394 58.200 -0.032 0.000 1.005 174 S CB -1.174 62.011 63.200 -0.025 0.000 0.867 174 S HN 0.616 nan 8.310 nan 0.000 0.449 175 c N 1.267 119.848 118.600 -0.031 0.000 2.576 175 c HA 0.649 5.219 4.570 -0.000 0.000 0.267 175 c C 1.351 175.420 174.090 -0.036 0.000 1.364 175 c CA -0.967 55.346 56.329 -0.026 0.000 1.723 175 c CB -1.761 40.738 42.510 -0.019 0.000 1.778 175 c HN 1.087 nan 8.230 nan 0.000 0.572 176 G N -0.008 108.758 108.800 -0.057 0.000 3.338 176 G HA2 0.205 4.165 3.960 -0.000 0.000 0.686 176 G HA3 0.205 4.165 3.960 -0.000 0.000 0.686 176 G C -1.093 173.731 174.900 -0.127 0.000 1.053 176 G CA -0.238 44.807 45.100 -0.091 0.000 0.852 176 G HN 0.821 nan 8.290 nan 0.000 0.545 177 V N 1.812 121.611 119.914 -0.192 0.000 2.656 177 V HA 0.884 5.004 4.120 -0.000 0.000 0.307 177 V C 0.373 176.264 176.094 -0.339 0.000 1.051 177 V CA -0.114 62.072 62.300 -0.191 0.000 0.893 177 V CB 2.041 33.782 31.823 -0.138 0.000 0.999 177 V HN 1.419 nan 8.190 nan 0.000 0.426 178 S N 3.526 119.059 115.700 -0.278 0.000 2.536 178 S HA 0.856 5.326 4.470 -0.000 0.000 0.287 178 S C -1.660 172.892 174.600 -0.081 0.000 1.101 178 S CA -0.311 57.651 58.200 -0.396 0.000 0.950 178 S CB 1.118 64.046 63.200 -0.454 0.000 1.056 178 S HN 0.381 nan 8.310 nan 0.000 0.481 179 F N 2.692 122.355 119.950 -0.477 0.000 2.551 179 F HA 0.543 5.070 4.527 -0.000 0.000 0.316 179 F C -0.035 175.672 175.800 -0.155 0.000 1.089 179 F CA -1.120 56.667 58.000 -0.355 0.000 0.915 179 F CB 1.464 40.168 39.000 -0.493 0.000 1.186 179 F HN 0.475 nan 8.300 nan 0.000 0.456 180 L N 2.621 123.778 121.223 -0.111 0.000 2.485 180 L HA 0.051 4.391 4.340 -0.000 0.000 0.275 180 L C 0.487 177.519 176.870 0.269 0.000 1.207 180 L CA 0.100 54.857 54.840 -0.137 0.000 0.855 180 L CB 0.239 42.020 42.059 -0.463 0.000 1.114 180 L HN 0.510 nan 8.230 nan 0.000 0.485 181 D N 2.941 123.513 120.400 0.286 0.000 2.994 181 D HA 0.275 4.915 4.640 -0.000 0.000 0.240 181 D C -0.316 176.108 176.300 0.208 0.000 1.195 181 D CA -0.044 54.237 54.000 0.468 0.000 0.957 181 D CB 0.141 41.152 40.800 0.352 0.000 1.105 181 D HN 0.479 nan 8.370 nan 0.000 0.477 182 A N 2.254 125.098 122.820 0.040 0.000 2.586 182 A HA 0.475 4.795 4.320 -0.000 0.000 0.320 182 A C -1.778 175.547 177.584 -0.430 0.000 1.281 182 A CA -1.172 50.813 52.037 -0.087 0.000 0.775 182 A CB 1.212 20.261 19.000 0.081 0.000 1.122 182 A HN 0.137 nan 8.150 nan 0.000 0.470 183 P HA -0.246 nan 4.420 nan 0.000 0.213 183 P C 1.170 178.346 177.300 -0.207 0.000 1.176 183 P CA 1.705 64.162 63.100 -1.071 0.000 0.919 183 P CB 0.225 31.425 31.700 -0.834 0.000 0.791 184 E N -0.320 119.864 120.200 -0.026 0.000 2.160 184 E HA -0.202 4.148 4.350 -0.000 0.000 0.195 184 E C 2.032 178.736 176.600 0.173 0.000 0.991 184 E CA 1.012 57.482 56.400 0.116 0.000 0.810 184 E CB -0.378 29.382 29.700 0.100 0.000 0.742 184 E HN 0.481 nan 8.360 nan 0.000 0.466 185 E N 0.426 120.706 120.200 0.132 0.000 2.051 185 E HA -0.100 4.250 4.350 -0.000 0.000 0.189 185 E C 2.276 178.931 176.600 0.092 0.000 0.979 185 E CA 0.744 57.238 56.400 0.157 0.000 0.803 185 E CB 0.190 29.992 29.700 0.169 0.000 0.761 185 E HN 0.035 nan 8.360 nan 0.000 0.451 186 V N 0.868 120.778 119.914 -0.006 0.000 2.307 186 V HA -0.236 3.884 4.120 -0.000 0.000 0.245 186 V C 1.967 178.062 176.094 0.001 0.000 1.045 186 V CA 1.589 63.871 62.300 -0.030 0.000 1.024 186 V CB -0.522 31.337 31.823 0.060 0.000 0.651 186 V HN 0.180 nan 8.190 nan 0.000 0.449 187 F N 0.940 120.946 119.950 0.093 0.000 2.126 187 F HA -0.181 4.346 4.527 -0.000 0.000 0.299 187 F C 2.445 178.289 175.800 0.074 0.000 1.096 187 F CA 1.587 59.671 58.000 0.139 0.000 1.255 187 F CB -0.892 38.254 39.000 0.243 0.000 0.997 187 F HN 0.091 nan 8.300 nan 0.000 0.479 188 A N -0.876 122.115 122.820 0.286 0.000 1.972 188 A HA -0.204 4.116 4.320 -0.000 0.000 0.219 188 A C 2.258 179.898 177.584 0.093 0.000 1.169 188 A CA 2.174 54.328 52.037 0.194 0.000 0.635 188 A CB -1.323 17.861 19.000 0.307 0.000 0.810 188 A HN 0.421 nan 8.150 nan 0.000 0.446 189 T N -2.256 112.337 114.554 0.065 0.000 2.942 189 T HA -0.051 4.299 4.350 -0.000 0.000 0.265 189 T C 1.715 176.244 174.700 -0.286 0.000 1.062 189 T CA 1.546 63.571 62.100 -0.125 0.000 1.139 189 T CB -0.452 68.168 68.868 -0.413 0.000 0.883 189 T HN 0.055 nan 8.240 nan 0.000 0.468 190 V N 1.520 121.328 119.914 -0.177 0.000 2.307 190 V HA -0.031 4.089 4.120 -0.000 0.000 0.245 190 V C 2.829 178.913 176.094 -0.015 0.000 1.045 190 V CA 1.638 63.885 62.300 -0.088 0.000 1.024 190 V CB -0.719 31.086 31.823 -0.029 0.000 0.651 190 V HN 0.471 nan 8.190 nan 0.000 0.449 191 L N 0.503 121.704 121.223 -0.035 0.000 2.042 191 L HA -0.249 4.091 4.340 -0.000 0.000 0.210 191 L C 2.576 179.375 176.870 -0.119 0.000 1.076 191 L CA 2.193 56.979 54.840 -0.091 0.000 0.749 191 L CB -0.752 41.223 42.059 -0.141 0.000 0.893 191 L HN 0.535 nan 8.230 nan 0.000 0.432 192 N N -0.388 118.214 118.700 -0.164 0.000 2.120 192 N HA -0.279 4.461 4.740 -0.000 0.000 0.188 192 N C 2.098 177.579 175.510 -0.049 0.000 1.024 192 N CA 1.352 54.291 53.050 -0.186 0.000 0.852 192 N CB -0.106 38.196 38.487 -0.309 0.000 1.003 192 N HN 0.302 nan 8.380 nan 0.000 0.424 193 Y N 1.631 121.822 120.300 -0.183 0.000 2.224 193 Y HA -0.007 4.543 4.550 0.000 0.000 0.289 193 Y C 1.923 177.780 175.900 -0.072 0.000 1.146 193 Y CA 1.164 59.187 58.100 -0.129 0.000 1.182 193 Y CB -0.331 38.005 38.460 -0.206 0.000 0.983 193 Y HN 0.057 nan 8.280 nan 0.000 0.524 194 L N -0.370 120.782 121.223 -0.118 0.000 2.610 194 L HA 0.137 4.477 4.340 -0.000 0.000 0.232 194 L C 1.730 178.509 176.870 -0.152 0.000 1.149 194 L CA 0.767 55.498 54.840 -0.181 0.000 0.872 194 L CB -0.758 41.250 42.059 -0.086 0.000 0.992 194 L HN 0.518 nan 8.230 nan 0.000 0.447 195 G N -0.039 108.683 108.800 -0.130 0.000 2.159 195 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.256 195 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.256 195 G C 0.361 175.208 174.900 -0.089 0.000 0.977 195 G CA 0.041 45.082 45.100 -0.099 0.000 0.652 195 G HN 0.380 nan 8.290 nan 0.000 0.531 196 K N -0.023 120.315 120.400 -0.104 0.000 2.240 196 K HA 0.459 4.779 4.320 -0.000 0.000 0.237 196 K C -0.442 176.083 176.600 -0.126 0.000 1.027 196 K CA -0.793 55.430 56.287 -0.106 0.000 0.937 196 K CB 0.693 33.121 32.500 -0.119 0.000 1.171 196 K HN 0.072 nan 8.250 nan 0.000 0.479 197 D N 1.298 121.631 120.400 -0.111 0.000 2.383 197 D HA 0.061 4.700 4.640 -0.000 0.000 0.252 197 D C -1.860 174.346 176.300 -0.156 0.000 1.166 197 D CA -2.051 51.880 54.000 -0.115 0.000 0.879 197 D CB 1.103 41.866 40.800 -0.061 0.000 1.164 197 D HN 0.072 nan 8.370 nan 0.000 0.462 198 P HA -0.059 nan 4.420 nan 0.000 0.221 198 P C 0.015 177.275 177.300 -0.068 0.000 1.145 198 P CA 0.847 63.765 63.100 -0.302 0.000 0.795 198 P CB 0.265 31.467 31.700 -0.831 0.000 0.775 199 N N -1.055 117.634 118.700 -0.018 0.000 2.538 199 N HA 0.061 4.801 4.740 -0.000 0.000 0.291 199 N C -0.282 175.284 175.510 0.094 0.000 1.323 199 N CA 0.042 53.141 53.050 0.082 0.000 0.934 199 N CB 0.053 38.592 38.487 0.086 0.000 1.255 199 N HN -0.032 nan 8.380 nan 0.000 0.509 200 S N 0.566 116.312 115.700 0.078 0.000 2.563 200 S HA -0.014 4.456 4.470 -0.000 0.000 0.294 200 S C 1.514 176.236 174.600 0.203 0.000 1.279 200 S CA 0.106 58.351 58.200 0.075 0.000 1.069 200 S CB 0.403 63.570 63.200 -0.055 0.000 0.828 200 S HN 0.480 nan 8.310 nan 0.000 0.497 201 T N 1.898 116.523 114.554 0.118 0.000 3.107 201 T HA 0.252 4.602 4.350 -0.000 0.000 0.249 201 T C 0.161 174.925 174.700 0.106 0.000 1.096 201 T CA -0.053 62.106 62.100 0.098 0.000 1.012 201 T CB -0.193 68.701 68.868 0.043 0.000 0.977 201 T HN 0.585 nan 8.240 nan 0.000 0.527 202 K N 1.491 121.970 120.400 0.132 0.000 2.267 202 K HA 0.634 4.954 4.320 -0.000 0.000 0.282 202 K C 1.298 178.011 176.600 0.188 0.000 1.078 202 K CA -0.216 56.133 56.287 0.104 0.000 0.903 202 K CB 1.269 33.798 32.500 0.048 0.000 1.111 202 K HN 0.116 nan 8.250 nan 0.000 0.475 203 A N 3.748 126.652 122.820 0.141 0.000 1.958 203 A HA -0.256 4.064 4.320 -0.000 0.000 0.221 203 A C 1.177 178.867 177.584 0.177 0.000 1.178 203 A CA 2.069 54.200 52.037 0.157 0.000 0.642 203 A CB -0.412 18.616 19.000 0.047 0.000 0.816 203 A HN 0.842 nan 8.150 nan 0.000 0.453 204 D N -0.185 120.273 120.400 0.097 0.000 2.219 204 D HA -0.087 4.553 4.640 -0.000 0.000 0.205 204 D C 1.183 177.503 176.300 0.035 0.000 0.970 204 D CA 1.083 55.119 54.000 0.059 0.000 0.851 204 D CB -0.160 40.658 40.800 0.031 0.000 0.943 204 D HN 0.368 nan 8.370 nan 0.000 0.488 205 D N -0.458 119.937 120.400 -0.009 0.000 2.178 205 D HA -0.127 4.513 4.640 -0.000 0.000 0.202 205 D C 1.523 177.698 176.300 -0.209 0.000 0.974 205 D CA 0.910 54.821 54.000 -0.149 0.000 0.841 205 D CB -0.078 40.554 40.800 -0.280 0.000 0.953 205 D HN 0.357 nan 8.370 nan 0.000 0.478 206 Y N 0.666 120.963 120.300 -0.005 0.000 2.153 206 Y HA -0.114 4.436 4.550 -0.000 0.000 0.289 206 Y C 2.821 178.756 175.900 0.059 0.000 1.119 206 Y CA 1.495 59.574 58.100 -0.035 0.000 1.116 206 Y CB -0.970 37.339 38.460 -0.251 0.000 1.004 206 Y HN -0.005 nan 8.280 nan 0.000 0.501 207 T N -2.241 112.420 114.554 0.178 0.000 2.915 207 T HA 0.026 4.376 4.350 -0.000 0.000 0.269 207 T C 1.765 176.528 174.700 0.106 0.000 1.071 207 T CA 0.887 63.065 62.100 0.131 0.000 1.132 207 T CB -0.928 67.991 68.868 0.085 0.000 0.878 207 T HN 0.325 nan 8.240 nan 0.000 0.479 208 G N 2.392 111.241 108.800 0.082 0.000 3.056 208 G HA2 0.283 4.243 3.960 -0.000 0.000 0.175 208 G HA3 0.283 4.243 3.960 -0.000 0.000 0.175 208 G C -1.057 173.878 174.900 0.059 0.000 1.894 208 G CA 0.070 45.203 45.100 0.054 0.000 0.910 208 G HN 0.284 nan 8.290 nan 0.000 0.462 209 P HA -0.146 nan 4.420 nan 0.000 0.216 209 P C 2.146 179.483 177.300 0.062 0.000 1.157 209 P CA 2.551 65.668 63.100 0.028 0.000 0.880 209 P CB -0.302 31.395 31.700 -0.006 0.000 0.791 210 A N -0.577 122.296 122.820 0.088 0.000 1.859 210 A HA -0.243 4.077 4.320 -0.000 0.000 0.217 210 A C 2.345 180.056 177.584 0.211 0.000 1.198 210 A CA 3.101 55.245 52.037 0.180 0.000 0.629 210 A CB -2.040 17.162 19.000 0.336 0.000 0.830 210 A HN 0.222 nan 8.150 nan 0.000 0.446 211 T N 0.012 114.732 114.554 0.277 0.000 2.833 211 T HA -0.116 4.234 4.350 -0.000 0.000 0.269 211 T C 1.460 176.223 174.700 0.105 0.000 1.054 211 T CA 1.423 63.656 62.100 0.221 0.000 1.135 211 T CB -0.415 68.588 68.868 0.225 0.000 0.869 211 T HN 0.460 nan 8.240 nan 0.000 0.466 212 D N 1.112 121.563 120.400 0.085 0.000 2.078 212 D HA -0.023 4.617 4.640 -0.000 0.000 0.193 212 D C 2.141 178.464 176.300 0.039 0.000 0.990 212 D CA 0.632 54.661 54.000 0.049 0.000 0.827 212 D CB -0.528 40.296 40.800 0.040 0.000 0.975 212 D HN 0.232 nan 8.370 nan 0.000 0.451 213 L N 0.632 121.886 121.223 0.050 0.000 1.990 213 L HA -0.196 4.144 4.340 -0.000 0.000 0.213 213 L C 2.534 179.421 176.870 0.029 0.000 1.072 213 L CA 1.089 55.960 54.840 0.052 0.000 0.755 213 L CB -0.315 41.794 42.059 0.083 0.000 0.889 213 L HN 0.078 nan 8.230 nan 0.000 0.432 214 L N -0.583 120.653 121.223 0.021 0.000 2.042 214 L HA -0.298 4.042 4.340 -0.000 0.000 0.210 214 L C 2.545 179.386 176.870 -0.049 0.000 1.076 214 L CA 1.272 56.101 54.840 -0.019 0.000 0.749 214 L CB -0.403 41.627 42.059 -0.048 0.000 0.893 214 L HN 0.331 nan 8.230 nan 0.000 0.432 215 L N -0.675 120.533 121.223 -0.025 0.000 2.141 215 L HA -0.210 4.130 4.340 -0.000 0.000 0.209 215 L C 2.568 179.415 176.870 -0.039 0.000 1.094 215 L CA 1.072 55.890 54.840 -0.036 0.000 0.763 215 L CB -0.303 41.748 42.059 -0.014 0.000 0.908 215 L HN 0.187 nan 8.230 nan 0.000 0.437 216 K N 0.172 120.557 120.400 -0.024 0.000 2.025 216 K HA -0.118 4.202 4.320 -0.000 0.000 0.207 216 K C 2.031 178.604 176.600 -0.046 0.000 1.049 216 K CA 1.243 57.516 56.287 -0.023 0.000 0.933 216 K CB -0.045 32.454 32.500 -0.001 0.000 0.714 216 K HN 0.171 nan 8.250 nan 0.000 0.438 217 L N 0.007 121.193 121.223 -0.062 0.000 2.109 217 L HA -0.085 4.255 4.340 -0.000 0.000 0.207 217 L C 2.365 179.125 176.870 -0.184 0.000 1.086 217 L CA 0.713 55.487 54.840 -0.111 0.000 0.760 217 L CB -0.400 41.587 42.059 -0.120 0.000 0.910 217 L HN 0.104 nan 8.230 nan 0.000 0.437 218 R N 1.284 121.676 120.500 -0.179 0.000 2.190 218 R HA -0.207 4.133 4.340 -0.000 0.000 0.255 218 R C -0.665 175.546 176.300 -0.150 0.000 1.143 218 R CA 2.306 58.302 56.100 -0.174 0.000 0.965 218 R CB -1.825 28.414 30.300 -0.102 0.000 0.889 218 R HN 0.268 nan 8.270 nan 0.000 0.448 219 P HA -0.048 nan 4.420 nan 0.000 0.230 219 P C -0.271 176.965 177.300 -0.106 0.000 1.158 219 P CA 1.125 64.172 63.100 -0.089 0.000 0.769 219 P CB -0.090 31.572 31.700 -0.063 0.000 0.807 220 N N -0.230 118.386 118.700 -0.140 0.000 2.336 220 N HA 0.103 4.843 4.740 -0.000 0.000 0.189 220 N C 0.629 176.019 175.510 -0.200 0.000 1.113 220 N CA 0.133 53.099 53.050 -0.140 0.000 0.858 220 N CB 0.559 38.975 38.487 -0.119 0.000 0.970 220 N HN 0.289 nan 8.380 nan 0.000 0.471 221 I N 1.472 121.870 120.570 -0.286 0.000 2.312 221 I HA 0.131 4.301 4.170 -0.000 0.000 0.291 221 I C 1.772 177.712 176.117 -0.295 0.000 1.031 221 I CA -0.299 60.753 61.300 -0.412 0.000 1.293 221 I CB 1.547 39.094 38.000 -0.755 0.000 1.403 221 I HN -0.095 nan 8.210 nan 0.000 0.484 222 R N 6.493 126.823 120.500 -0.283 0.000 2.092 222 R HA -0.102 4.238 4.340 -0.000 0.000 0.231 222 R C -0.553 175.719 176.300 -0.047 0.000 1.119 222 R CA 1.410 57.411 56.100 -0.166 0.000 0.970 222 R CB 0.273 30.466 30.300 -0.178 0.000 0.864 222 R HN 0.686 nan 8.270 nan 0.000 0.440 223 Y N -4.613 115.611 120.300 -0.126 0.000 2.702 223 Y HA 0.427 4.977 4.550 -0.000 0.000 0.336 223 Y C -1.901 173.916 175.900 -0.139 0.000 1.203 223 Y CA -2.350 55.727 58.100 -0.039 0.000 1.072 223 Y CB 0.371 38.870 38.460 0.064 0.000 1.327 223 Y HN -0.206 nan 8.280 nan 0.000 0.456 224 F N 2.294 122.477 119.950 0.388 0.000 2.347 224 F HA 0.586 5.113 4.527 -0.000 0.000 0.366 224 F C -0.268 175.782 175.800 0.417 0.000 1.107 224 F CA -0.161 58.039 58.000 0.334 0.000 1.058 224 F CB 0.988 40.107 39.000 0.199 0.000 1.236 224 F HN 0.782 nan 8.300 nan 0.000 0.456 225 H N -0.080 119.272 119.070 0.470 0.000 3.038 225 H HA 0.351 4.907 4.556 -0.000 0.000 0.362 225 H C -0.377 175.122 175.328 0.285 0.000 1.167 225 H CA -0.413 55.836 56.048 0.334 0.000 1.197 225 H CB 1.808 31.685 29.762 0.191 0.000 1.840 225 H HN 0.336 nan 8.280 nan 0.000 0.540 226 S N 1.627 117.391 115.700 0.106 0.000 2.582 226 S HA 0.058 4.528 4.470 -0.000 0.000 0.234 226 S C 0.665 175.571 174.600 0.511 0.000 0.961 226 S CA 0.628 58.959 58.200 0.219 0.000 0.953 226 S CB 0.145 63.446 63.200 0.168 0.000 0.800 226 S HN 0.677 nan 8.310 nan 0.000 0.471 227 S N -0.297 115.807 115.700 0.672 0.000 2.660 227 S HA 0.104 4.574 4.470 -0.000 0.000 0.262 227 S C 1.218 175.892 174.600 0.123 0.000 1.006 227 S CA -0.334 58.065 58.200 0.331 0.000 1.174 227 S CB -0.565 62.812 63.200 0.295 0.000 0.939 227 S HN 0.239 nan 8.310 nan 0.000 0.438 228 Q N 0.780 120.681 119.800 0.168 0.000 2.364 228 Q HA -0.096 4.244 4.340 -0.000 0.000 0.209 228 Q C 1.657 177.688 176.000 0.053 0.000 0.977 228 Q CA 1.634 57.355 55.803 -0.136 0.000 0.885 228 Q CB -0.297 28.066 28.738 -0.626 0.000 0.941 228 Q HN 0.930 nan 8.270 nan 0.000 0.464 229 Y N -2.300 118.095 120.300 0.160 0.000 2.509 229 Y HA -0.023 4.527 4.550 0.000 0.000 0.293 229 Y C 1.440 177.385 175.900 0.075 0.000 1.133 229 Y CA 0.366 58.569 58.100 0.172 0.000 1.283 229 Y CB -0.379 38.173 38.460 0.153 0.000 1.001 229 Y HN 0.026 nan 8.280 nan 0.000 0.555 230 I N 0.951 121.240 120.570 -0.467 0.000 2.163 230 I HA -0.279 3.891 4.170 -0.000 0.000 0.240 230 I C 1.925 177.969 176.117 -0.121 0.000 1.081 230 I CA 1.524 62.613 61.300 -0.352 0.000 1.353 230 I CB -0.480 37.306 38.000 -0.356 0.000 1.054 230 I HN 0.233 nan 8.210 nan 0.000 0.407 231 N N 0.776 119.427 118.700 -0.082 0.000 2.244 231 N HA -0.161 4.579 4.740 -0.000 0.000 0.183 231 N C 1.414 176.922 175.510 -0.004 0.000 1.016 231 N CA 1.240 54.269 53.050 -0.035 0.000 0.866 231 N CB -0.363 38.106 38.487 -0.030 0.000 0.980 231 N HN 0.299 nan 8.380 nan 0.000 0.430 232 D N 0.416 120.835 120.400 0.032 0.000 2.149 232 D HA -0.018 4.622 4.640 -0.000 0.000 0.201 232 D C 2.104 178.432 176.300 0.047 0.000 0.972 232 D CA 0.298 54.338 54.000 0.066 0.000 0.835 232 D CB -0.146 40.747 40.800 0.156 0.000 0.966 232 D HN 0.207 nan 8.370 nan 0.000 0.476 233 L N 0.475 121.726 121.223 0.046 0.000 2.056 233 L HA -0.122 4.218 4.340 -0.000 0.000 0.207 233 L C 2.378 179.238 176.870 -0.017 0.000 1.078 233 L CA 1.012 55.862 54.840 0.018 0.000 0.749 233 L CB -0.237 41.837 42.059 0.025 0.000 0.901 233 L HN -0.015 nan 8.230 nan 0.000 0.433 234 A N 0.247 123.052 122.820 -0.025 0.000 1.902 234 A HA -0.225 4.095 4.320 -0.000 0.000 0.217 234 A C 1.836 179.409 177.584 -0.019 0.000 1.181 234 A CA 2.097 54.114 52.037 -0.032 0.000 0.623 234 A CB -0.731 18.249 19.000 -0.033 0.000 0.818 234 A HN 0.566 nan 8.150 nan 0.000 0.443 235 N N -1.362 117.333 118.700 -0.007 0.000 2.467 235 N HA 0.278 5.018 4.740 -0.000 0.000 0.184 235 N C 0.960 176.470 175.510 -0.000 0.000 1.106 235 N CA 0.510 53.559 53.050 -0.002 0.000 0.892 235 N CB 0.172 38.662 38.487 0.005 0.000 0.969 235 N HN 0.622 nan 8.380 nan 0.000 0.454 236 G N 0.916 109.715 108.800 -0.001 0.000 2.141 236 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.242 236 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.242 236 G C 0.358 175.262 174.900 0.007 0.000 0.982 236 G CA 0.309 45.408 45.100 -0.001 0.000 0.662 236 G HN 0.265 nan 8.290 nan 0.000 0.527 237 D N -0.056 120.355 120.400 0.018 0.000 2.234 237 D HA 0.118 4.758 4.640 -0.000 0.000 0.205 237 D C 1.682 177.997 176.300 0.025 0.000 0.962 237 D CA 1.448 55.465 54.000 0.028 0.000 0.855 237 D CB 0.239 41.067 40.800 0.047 0.000 0.951 237 D HN 0.880 nan 8.370 nan 0.000 0.500 238 I N -2.233 118.350 120.570 0.020 0.000 2.785 238 I HA 0.342 4.512 4.170 -0.000 0.000 0.302 238 I C 0.925 177.036 176.117 -0.010 0.000 1.069 238 I CA -1.013 60.281 61.300 -0.010 0.000 1.045 238 I CB 2.325 40.306 38.000 -0.032 0.000 1.236 238 I HN -0.178 nan 8.210 nan 0.000 0.429 239 c N 2.260 120.847 118.600 -0.022 0.000 2.935 239 c HA 0.605 5.175 4.570 -0.000 0.000 0.308 239 c C 0.679 174.776 174.090 0.012 0.000 1.263 239 c CA 0.229 56.556 56.329 -0.003 0.000 1.738 239 c CB -0.946 41.561 42.510 -0.005 0.000 2.237 239 c HN 0.687 nan 8.230 nan 0.000 0.600 240 V N -1.701 118.201 119.914 -0.021 0.000 3.049 240 V HA 0.986 5.106 4.120 -0.000 0.000 0.309 240 V C -0.590 175.460 176.094 -0.075 0.000 1.148 240 V CA -0.244 62.041 62.300 -0.025 0.000 0.990 240 V CB 1.003 32.796 31.823 -0.051 0.000 1.039 240 V HN 0.971 nan 8.190 nan 0.000 0.430 241 A N 2.581 125.334 122.820 -0.112 0.000 2.605 241 A HA 0.815 5.135 4.320 -0.000 0.000 0.294 241 A C -1.330 176.074 177.584 -0.301 0.000 1.062 241 A CA -0.569 51.343 52.037 -0.209 0.000 0.682 241 A CB 1.452 20.328 19.000 -0.206 0.000 1.278 241 A HN 0.980 nan 8.150 nan 0.000 0.410 242 I N 1.770 122.072 120.570 -0.447 0.000 2.325 242 I HA 0.556 4.726 4.170 -0.000 0.000 0.291 242 I C 0.814 176.596 176.117 -0.558 0.000 1.019 242 I CA 0.382 61.414 61.300 -0.448 0.000 1.302 242 I CB 1.462 39.075 38.000 -0.644 0.000 1.401 242 I HN 0.863 nan 8.210 nan 0.000 0.485 243 G N 6.127 114.701 108.800 -0.376 0.000 2.682 243 G HA2 0.386 4.346 3.960 -0.000 0.000 0.290 243 G HA3 0.386 4.346 3.960 -0.000 0.000 0.290 243 G C -1.848 173.038 174.900 -0.025 0.000 1.425 243 G CA -0.557 44.268 45.100 -0.458 0.000 0.807 243 G HN 0.351 nan 8.290 nan 0.000 0.482 244 W N 1.071 122.462 121.300 0.151 0.000 2.287 244 W HA 0.474 5.134 4.660 -0.000 0.000 0.313 244 W C 1.213 177.639 176.519 -0.155 0.000 1.267 244 W CA -0.204 57.212 57.345 0.118 0.000 1.201 244 W CB 0.892 30.409 29.460 0.096 0.000 1.196 244 W HN 0.841 nan 8.180 nan 0.000 0.536 245 A N 3.680 126.324 122.820 -0.294 0.000 1.882 245 A HA -0.254 4.066 4.320 -0.000 0.000 0.220 245 A C 2.239 179.293 177.584 -0.883 0.000 1.253 245 A CA 2.916 54.141 52.037 -1.353 0.000 0.664 245 A CB -1.375 16.986 19.000 -1.065 0.000 0.838 245 A HN 0.763 nan 8.150 nan 0.000 0.460 246 G N -0.692 107.547 108.800 -0.935 0.000 2.469 246 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.219 246 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.219 246 G C 1.102 175.824 174.900 -0.297 0.000 1.150 246 G CA 1.436 45.924 45.100 -1.019 0.000 0.763 246 G HN 0.513 nan 8.290 nan 0.000 0.561 247 D N 0.033 120.398 120.400 -0.060 0.000 2.149 247 D HA -0.086 4.554 4.640 -0.000 0.000 0.198 247 D C 2.700 178.941 176.300 -0.097 0.000 0.990 247 D CA 0.691 54.721 54.000 0.051 0.000 0.839 247 D CB -0.378 40.522 40.800 0.167 0.000 0.948 247 D HN 0.243 nan 8.370 nan 0.000 0.460 248 V N -0.445 119.350 119.914 -0.198 0.000 2.379 248 V HA -0.176 3.944 4.120 -0.000 0.000 0.245 248 V C 1.978 177.850 176.094 -0.370 0.000 1.044 248 V CA 1.184 63.314 62.300 -0.284 0.000 1.036 248 V CB -0.609 30.994 31.823 -0.367 0.000 0.664 248 V HN 0.312 nan 8.190 nan 0.000 0.453 249 W N -0.088 120.997 121.300 -0.357 0.000 2.402 249 W HA -0.131 4.529 4.660 -0.000 0.000 0.286 249 W C 2.619 178.726 176.519 -0.687 0.000 1.221 249 W CA 0.688 57.724 57.345 -0.513 0.000 1.257 249 W CB -0.228 28.911 29.460 -0.534 0.000 1.120 249 W HN 0.216 nan 8.180 nan 0.000 0.551 250 Q N 0.160 119.831 119.800 -0.216 0.000 2.124 250 Q HA -0.176 4.164 4.340 -0.000 0.000 0.202 250 Q C 2.476 178.386 176.000 -0.149 0.000 0.977 250 Q CA 1.616 57.325 55.803 -0.157 0.000 0.850 250 Q CB -0.497 28.280 28.738 0.066 0.000 0.901 250 Q HN 0.328 nan 8.270 nan 0.000 0.429 251 A N 0.368 123.104 122.820 -0.140 0.000 1.877 251 A HA -0.206 4.114 4.320 -0.000 0.000 0.216 251 A C 2.173 179.684 177.584 -0.121 0.000 1.186 251 A CA 1.737 53.705 52.037 -0.116 0.000 0.620 251 A CB -0.833 18.098 19.000 -0.116 0.000 0.822 251 A HN 0.334 nan 8.150 nan 0.000 0.443 252 S N -0.036 115.575 115.700 -0.149 0.000 2.370 252 S HA -0.234 4.236 4.470 -0.000 0.000 0.226 252 S C 2.092 176.620 174.600 -0.121 0.000 1.033 252 S CA 1.737 59.869 58.200 -0.114 0.000 1.011 252 S CB -0.646 62.536 63.200 -0.031 0.000 0.852 252 S HN 0.712 nan 8.310 nan 0.000 0.457 253 N N 0.416 118.985 118.700 -0.217 0.000 2.142 253 N HA -0.083 4.657 4.740 -0.000 0.000 0.186 253 N C 2.018 177.491 175.510 -0.060 0.000 1.023 253 N CA 0.985 53.930 53.050 -0.175 0.000 0.852 253 N CB -0.133 38.169 38.487 -0.308 0.000 0.998 253 N HN 0.437 nan 8.380 nan 0.000 0.424 254 R N 0.385 120.855 120.500 -0.050 0.000 2.127 254 R HA -0.060 4.280 4.340 -0.000 0.000 0.238 254 R C 2.237 178.528 176.300 -0.015 0.000 1.134 254 R CA 1.249 57.343 56.100 -0.011 0.000 0.975 254 R CB -0.194 30.101 30.300 -0.008 0.000 0.865 254 R HN 0.243 nan 8.270 nan 0.000 0.447 255 A N 1.188 123.988 122.820 -0.033 0.000 1.929 255 A HA -0.108 4.212 4.320 -0.000 0.000 0.216 255 A C 1.788 179.361 177.584 -0.018 0.000 1.176 255 A CA 1.026 53.047 52.037 -0.026 0.000 0.628 255 A CB -0.071 18.906 19.000 -0.038 0.000 0.816 255 A HN 0.018 nan 8.150 nan 0.000 0.444 256 K N 0.291 120.678 120.400 -0.022 0.000 2.026 256 K HA -0.108 4.212 4.320 -0.000 0.000 0.208 256 K C 1.800 178.401 176.600 0.001 0.000 1.048 256 K CA 1.306 57.587 56.287 -0.011 0.000 0.929 256 K CB -0.437 32.055 32.500 -0.014 0.000 0.713 256 K HN 0.543 nan 8.250 nan 0.000 0.439 257 E N 0.697 120.902 120.200 0.009 0.000 2.085 257 E HA -0.149 4.201 4.350 -0.000 0.000 0.194 257 E C 1.904 178.513 176.600 0.016 0.000 0.994 257 E CA 1.216 57.629 56.400 0.020 0.000 0.801 257 E CB -0.185 29.536 29.700 0.034 0.000 0.743 257 E HN 0.278 nan 8.360 nan 0.000 0.453 258 A N 0.698 123.524 122.820 0.010 0.000 2.119 258 A HA -0.078 4.242 4.320 -0.000 0.000 0.216 258 A C 0.906 178.493 177.584 0.005 0.000 1.152 258 A CA 0.581 52.623 52.037 0.008 0.000 0.708 258 A CB -0.265 18.738 19.000 0.005 0.000 0.805 258 A HN 0.222 nan 8.150 nan 0.000 0.460 259 K N -0.756 119.646 120.400 0.003 0.000 3.077 259 K HA -0.197 4.123 4.320 -0.000 0.000 0.264 259 K C 0.033 176.633 176.600 -0.001 0.000 1.008 259 K CA 0.607 56.894 56.287 0.001 0.000 0.740 259 K CB -1.253 31.250 32.500 0.004 0.000 1.273 259 K HN 0.857 nan 8.250 nan 0.000 0.477 260 N N -0.689 118.010 118.700 -0.003 0.000 2.398 260 N HA 0.056 4.796 4.740 -0.000 0.000 0.188 260 N C 1.166 176.673 175.510 -0.005 0.000 1.122 260 N CA 0.850 53.898 53.050 -0.003 0.000 0.866 260 N CB 0.606 39.090 38.487 -0.004 0.000 0.970 260 N HN 0.424 nan 8.380 nan 0.000 0.462 261 G N -0.789 108.007 108.800 -0.007 0.000 2.199 261 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.254 261 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.254 261 G C -0.231 174.662 174.900 -0.012 0.000 0.982 261 G CA 0.278 45.373 45.100 -0.008 0.000 0.632 261 G HN 0.315 nan 8.290 nan 0.000 0.529 262 V N 1.192 121.096 119.914 -0.016 0.000 2.521 262 V HA 0.271 4.391 4.120 -0.000 0.000 0.286 262 V C 0.585 176.657 176.094 -0.036 0.000 1.034 262 V CA 0.146 62.432 62.300 -0.024 0.000 1.045 262 V CB 1.159 32.967 31.823 -0.026 0.000 0.974 262 V HN 0.411 nan 8.190 nan 0.000 0.480 263 N N 3.611 122.284 118.700 -0.044 0.000 2.621 263 N HA 0.426 5.166 4.740 -0.000 0.000 0.237 263 N C -0.946 174.494 175.510 -0.117 0.000 0.997 263 N CA -0.405 52.608 53.050 -0.062 0.000 0.918 263 N CB 1.620 40.080 38.487 -0.045 0.000 1.122 263 N HN 0.441 nan 8.380 nan 0.000 0.510 264 V N 1.315 121.145 119.914 -0.140 0.000 2.481 264 V HA 0.447 4.567 4.120 -0.000 0.000 0.286 264 V C 0.193 176.096 176.094 -0.319 0.000 1.042 264 V CA -0.216 61.943 62.300 -0.236 0.000 0.928 264 V CB 1.522 33.234 31.823 -0.185 0.000 0.986 264 V HN 0.491 nan 8.190 nan 0.000 0.462 265 S N 3.328 118.668 115.700 -0.600 0.000 2.697 265 S HA 0.844 5.314 4.470 -0.000 0.000 0.289 265 S C -1.544 172.571 174.600 -0.809 0.000 1.149 265 S CA -0.473 57.333 58.200 -0.657 0.000 0.850 265 S CB 1.719 64.560 63.200 -0.599 0.000 1.151 265 S HN 0.554 nan 8.310 nan 0.000 0.491 266 F N 0.971 120.358 119.950 -0.938 0.000 2.599 266 F HA 0.756 5.283 4.527 -0.000 0.000 0.311 266 F C -0.645 174.990 175.800 -0.274 0.000 1.076 266 F CA -0.258 57.298 58.000 -0.741 0.000 0.937 266 F CB 2.054 40.281 39.000 -1.288 0.000 1.282 266 F HN 0.489 nan 8.300 nan 0.000 0.460 267 S N 4.822 119.900 115.700 -1.037 0.000 2.547 267 S HA 0.662 5.132 4.470 -0.000 0.000 0.281 267 S C -1.292 172.740 174.600 -0.946 0.000 1.118 267 S CA -0.609 57.195 58.200 -0.660 0.000 0.947 267 S CB 1.018 63.996 63.200 -0.369 0.000 1.053 267 S HN 0.564 nan 8.310 nan 0.000 0.482 268 I N 5.344 125.650 120.570 -0.441 0.000 2.347 268 I HA 0.320 4.490 4.170 -0.000 0.000 0.283 268 I C -2.191 173.761 176.117 -0.274 0.000 1.058 268 I CA -2.231 58.897 61.300 -0.286 0.000 1.202 268 I CB 1.410 39.409 38.000 -0.002 0.000 1.386 268 I HN 0.448 nan 8.210 nan 0.000 0.475 269 P HA -0.034 nan 4.420 nan 0.000 0.266 269 P C 0.502 177.749 177.300 -0.088 0.000 1.193 269 P CA -0.192 62.666 63.100 -0.403 0.000 0.770 269 P CB 0.515 31.653 31.700 -0.938 0.000 0.836 270 K N 1.565 121.945 120.400 -0.033 0.000 2.360 270 K HA -0.159 4.161 4.320 -0.000 0.000 0.201 270 K C 0.582 177.261 176.600 0.131 0.000 1.046 270 K CA 1.515 57.832 56.287 0.050 0.000 0.945 270 K CB -0.266 32.255 32.500 0.035 0.000 0.750 270 K HN 0.306 nan 8.250 nan 0.000 0.464 271 E N 0.876 121.208 120.200 0.219 0.000 2.481 271 E HA 0.123 4.473 4.350 -0.000 0.000 0.195 271 E C 0.480 177.289 176.600 0.349 0.000 1.047 271 E CA 0.559 57.139 56.400 0.300 0.000 0.867 271 E CB 0.604 30.569 29.700 0.441 0.000 0.858 271 E HN 0.550 nan 8.360 nan 0.000 0.513 272 G N -0.516 108.497 108.800 0.357 0.000 2.555 272 G HA2 0.299 4.259 3.960 -0.000 0.000 0.686 272 G HA3 0.299 4.259 3.960 -0.000 0.000 0.686 272 G C -0.956 174.270 174.900 0.542 0.000 1.275 272 G CA -0.709 44.630 45.100 0.399 0.000 0.871 272 G HN 0.518 nan 8.290 nan 0.000 0.603 273 A N 0.265 123.293 122.820 0.347 0.000 2.610 273 A HA 0.875 5.195 4.320 -0.000 0.000 0.291 273 A C -0.243 177.019 177.584 -0.537 0.000 1.086 273 A CA 0.291 52.458 52.037 0.217 0.000 0.677 273 A CB 1.689 20.838 19.000 0.250 0.000 1.278 273 A HN 1.943 nan 8.150 nan 0.000 0.414 274 M N 1.475 120.730 119.600 -0.574 0.000 2.211 274 M HA 0.560 5.040 4.480 -0.000 0.000 0.356 274 M C -0.001 176.191 176.300 -0.181 0.000 1.216 274 M CA -0.139 54.704 55.300 -0.761 0.000 1.134 274 M CB 0.861 33.350 32.600 -0.185 0.000 1.564 274 M HN 1.017 nan 8.290 nan 0.000 0.463 275 A N 5.432 128.148 122.820 -0.174 0.000 2.330 275 A HA 0.766 5.086 4.320 -0.000 0.000 0.327 275 A C -1.168 176.294 177.584 -0.204 0.000 1.155 275 A CA -0.665 51.282 52.037 -0.151 0.000 0.803 275 A CB 0.521 19.451 19.000 -0.118 0.000 1.208 275 A HN 0.833 nan 8.150 nan 0.000 0.477 276 F N -0.630 119.082 119.950 -0.396 0.000 2.579 276 F HA 0.903 5.430 4.527 -0.000 0.000 0.324 276 F C -1.362 174.028 175.800 -0.683 0.000 1.058 276 F CA -2.076 55.691 58.000 -0.389 0.000 0.944 276 F CB 1.237 40.122 39.000 -0.192 0.000 1.245 276 F HN 0.276 nan 8.300 nan 0.000 0.477 277 F N 1.292 121.367 119.950 0.210 0.000 2.577 277 F HA 0.344 4.871 4.527 -0.000 0.000 0.344 277 F C -0.671 175.243 175.800 0.190 0.000 1.145 277 F CA -0.921 57.162 58.000 0.139 0.000 0.996 277 F CB 1.087 40.129 39.000 0.070 0.000 1.248 277 F HN 0.405 nan 8.300 nan 0.000 0.447 278 D N 3.072 123.667 120.400 0.325 0.000 2.302 278 D HA 0.496 5.136 4.640 -0.000 0.000 0.248 278 D C -0.212 176.270 176.300 0.303 0.000 1.094 278 D CA 0.177 54.357 54.000 0.301 0.000 0.897 278 D CB 2.175 43.140 40.800 0.276 0.000 1.200 278 D HN 0.357 nan 8.370 nan 0.000 0.429 279 V N -1.108 118.949 119.914 0.238 0.000 3.078 279 V HA 0.622 4.742 4.120 -0.000 0.000 0.311 279 V C -0.915 175.217 176.094 0.064 0.000 1.138 279 V CA -1.052 61.370 62.300 0.203 0.000 1.007 279 V CB 1.722 33.650 31.823 0.176 0.000 1.045 279 V HN 0.244 nan 8.190 nan 0.000 0.432 280 F N 1.704 121.688 119.950 0.058 0.000 2.404 280 F HA 0.888 5.415 4.527 -0.000 0.000 0.339 280 F C 0.657 176.424 175.800 -0.054 0.000 1.105 280 F CA 0.670 58.665 58.000 -0.009 0.000 1.087 280 F CB 1.781 40.765 39.000 -0.027 0.000 1.143 280 F HN 1.063 nan 8.300 nan 0.000 0.491 281 A N 4.460 127.278 122.820 -0.004 0.000 2.566 281 A HA 0.764 5.084 4.320 -0.000 0.000 0.292 281 A C -1.509 176.033 177.584 -0.070 0.000 1.112 281 A CA -0.827 51.082 52.037 -0.213 0.000 0.707 281 A CB 1.828 20.297 19.000 -0.885 0.000 1.302 281 A HN 0.752 nan 8.150 nan 0.000 0.409 282 M N 1.967 121.576 119.600 0.014 0.000 2.125 282 M HA 0.427 4.907 4.480 -0.000 0.000 0.321 282 M C -2.703 173.853 176.300 0.427 0.000 0.983 282 M CA -2.135 53.278 55.300 0.187 0.000 0.934 282 M CB 1.748 34.397 32.600 0.081 0.000 1.542 282 M HN 0.299 nan 8.290 nan 0.000 0.424 283 P HA 0.009 nan 4.420 nan 0.000 0.264 283 P C -0.111 177.332 177.300 0.238 0.000 1.183 283 P CA 0.283 63.601 63.100 0.362 0.000 0.763 283 P CB 0.614 32.451 31.700 0.229 0.000 0.807 284 A N 3.691 126.623 122.820 0.187 0.000 2.131 284 A HA -0.180 4.140 4.320 -0.000 0.000 0.220 284 A C 1.282 178.922 177.584 0.095 0.000 1.158 284 A CA 1.886 54.011 52.037 0.147 0.000 0.665 284 A CB -0.879 18.187 19.000 0.110 0.000 0.795 284 A HN 0.633 nan 8.150 nan 0.000 0.460 285 D N -0.913 119.530 120.400 0.072 0.000 2.462 285 D HA 0.408 5.048 4.640 -0.000 0.000 0.221 285 D C 0.398 176.721 176.300 0.038 0.000 1.173 285 D CA 0.274 54.299 54.000 0.042 0.000 0.831 285 D CB -0.667 40.141 40.800 0.014 0.000 1.001 285 D HN 0.296 nan 8.370 nan 0.000 0.499 286 A N 1.313 124.174 122.820 0.069 0.000 2.540 286 A HA 0.198 4.518 4.320 -0.000 0.000 0.239 286 A C 1.421 179.026 177.584 0.034 0.000 1.061 286 A CA 0.191 52.262 52.037 0.058 0.000 0.758 286 A CB 0.387 19.442 19.000 0.092 0.000 0.991 286 A HN 0.378 nan 8.150 nan 0.000 0.502 287 K N 1.347 121.746 120.400 -0.001 0.000 2.202 287 K HA 0.061 4.381 4.320 -0.000 0.000 0.201 287 K C -0.085 176.529 176.600 0.023 0.000 1.051 287 K CA 0.743 57.029 56.287 -0.003 0.000 0.977 287 K CB 0.142 32.615 32.500 -0.044 0.000 0.792 287 K HN 0.508 nan 8.250 nan 0.000 0.469 288 N N 2.083 120.800 118.700 0.028 0.000 3.324 288 N HA 0.103 4.843 4.740 -0.000 0.000 0.302 288 N C -0.371 175.201 175.510 0.102 0.000 1.360 288 N CA 0.014 53.103 53.050 0.064 0.000 1.190 288 N CB 1.141 39.666 38.487 0.065 0.000 1.462 288 N HN 0.289 nan 8.380 nan 0.000 0.532 289 K N -0.087 120.386 120.400 0.120 0.000 2.057 289 K HA -0.104 4.216 4.320 -0.000 0.000 0.207 289 K C 0.699 177.474 176.600 0.293 0.000 1.049 289 K CA 0.985 57.380 56.287 0.181 0.000 0.931 289 K CB 0.288 32.921 32.500 0.222 0.000 0.714 289 K HN 0.185 nan 8.250 nan 0.000 0.440 290 D N 1.058 121.601 120.400 0.238 0.000 2.144 290 D HA -0.115 4.525 4.640 -0.000 0.000 0.200 290 D C 1.767 178.219 176.300 0.254 0.000 0.978 290 D CA 1.149 55.299 54.000 0.249 0.000 0.833 290 D CB 0.029 40.917 40.800 0.147 0.000 0.961 290 D HN 0.196 nan 8.370 nan 0.000 0.470 291 E N 0.874 121.200 120.200 0.210 0.000 2.150 291 E HA -0.052 4.298 4.350 -0.000 0.000 0.193 291 E C 1.973 178.734 176.600 0.268 0.000 0.985 291 E CA 0.896 57.442 56.400 0.243 0.000 0.814 291 E CB -0.201 29.622 29.700 0.205 0.000 0.752 291 E HN 0.212 nan 8.360 nan 0.000 0.466 292 A N -0.068 122.864 122.820 0.187 0.000 1.873 292 A HA -0.168 4.152 4.320 -0.000 0.000 0.215 292 A C 1.767 179.414 177.584 0.105 0.000 1.186 292 A CA 1.118 53.215 52.037 0.100 0.000 0.616 292 A CB -0.807 18.190 19.000 -0.005 0.000 0.823 292 A HN 0.278 nan 8.150 nan 0.000 0.442 293 Y N 0.433 120.824 120.300 0.151 0.000 2.274 293 Y HA -0.216 4.334 4.550 -0.000 0.000 0.290 293 Y C 2.738 178.735 175.900 0.162 0.000 1.145 293 Y CA 1.794 59.975 58.100 0.135 0.000 1.203 293 Y CB -0.313 38.210 38.460 0.105 0.000 0.984 293 Y HN 0.429 nan 8.280 nan 0.000 0.533 294 Q N -1.465 118.554 119.800 0.365 0.000 2.084 294 Q HA -0.211 4.129 4.340 -0.000 0.000 0.202 294 Q C 2.068 178.320 176.000 0.419 0.000 0.978 294 Q CA 1.631 57.660 55.803 0.376 0.000 0.844 294 Q CB -0.437 28.548 28.738 0.411 0.000 0.898 294 Q HN 0.488 nan 8.270 nan 0.000 0.426 295 F N 1.150 121.171 119.950 0.119 0.000 2.146 295 F HA -0.173 4.354 4.527 -0.000 0.000 0.298 295 F C 1.870 177.581 175.800 -0.149 0.000 1.096 295 F CA 1.097 58.923 58.000 -0.289 0.000 1.275 295 F CB -0.054 38.626 39.000 -0.533 0.000 1.008 295 F HN -0.024 nan 8.300 nan 0.000 0.480 296 L N -0.141 121.092 121.223 0.017 0.000 2.042 296 L HA -0.277 4.063 4.340 -0.000 0.000 0.210 296 L C 2.232 179.087 176.870 -0.024 0.000 1.076 296 L CA 1.366 56.161 54.840 -0.075 0.000 0.749 296 L CB -0.882 41.192 42.059 0.026 0.000 0.893 296 L HN 0.184 nan 8.230 nan 0.000 0.432 297 N N -0.678 118.082 118.700 0.099 0.000 2.244 297 N HA -0.219 4.521 4.740 -0.000 0.000 0.183 297 N C 1.794 177.350 175.510 0.077 0.000 1.016 297 N CA 1.080 54.197 53.050 0.112 0.000 0.866 297 N CB -0.180 38.406 38.487 0.165 0.000 0.980 297 N HN 0.301 nan 8.380 nan 0.000 0.430 298 Y N 1.687 121.940 120.300 -0.079 0.000 2.181 298 Y HA -0.038 4.512 4.550 -0.000 0.000 0.288 298 Y C 2.129 177.895 175.900 -0.224 0.000 1.146 298 Y CA 1.199 59.230 58.100 -0.116 0.000 1.164 298 Y CB -0.413 37.978 38.460 -0.116 0.000 0.982 298 Y HN -0.021 nan 8.280 nan 0.000 0.515 299 L N -0.656 120.345 121.223 -0.370 0.000 2.291 299 L HA -0.159 4.181 4.340 -0.000 0.000 0.214 299 L C 2.121 178.858 176.870 -0.222 0.000 1.120 299 L CA 0.621 55.230 54.840 -0.385 0.000 0.799 299 L CB -0.381 41.422 42.059 -0.427 0.000 0.925 299 L HN 0.243 nan 8.230 nan 0.000 0.446 300 L N -0.454 120.679 121.223 -0.150 0.000 2.465 300 L HA -0.048 4.292 4.340 -0.000 0.000 0.224 300 L C 0.978 177.792 176.870 -0.092 0.000 1.145 300 L CA 0.249 55.034 54.840 -0.092 0.000 0.834 300 L CB -0.198 41.847 42.059 -0.022 0.000 0.944 300 L HN 0.149 nan 8.230 nan 0.000 0.451 301 R N 0.523 120.942 120.500 -0.136 0.000 2.370 301 R HA 0.036 4.376 4.340 -0.000 0.000 0.309 301 R C -1.457 174.767 176.300 -0.127 0.000 1.059 301 R CA -1.426 54.598 56.100 -0.126 0.000 0.981 301 R CB 0.196 30.392 30.300 -0.174 0.000 0.972 301 R HN -0.112 nan 8.270 nan 0.000 0.437 302 P HA -0.271 nan 4.420 nan 0.000 0.216 302 P C 0.579 177.838 177.300 -0.067 0.000 1.154 302 P CA 1.483 64.544 63.100 -0.065 0.000 0.865 302 P CB 0.131 31.803 31.700 -0.047 0.000 0.789 303 D N -1.042 119.312 120.400 -0.077 0.000 2.183 303 D HA -0.079 4.561 4.640 -0.000 0.000 0.203 303 D C 1.808 178.063 176.300 -0.075 0.000 0.969 303 D CA 0.937 54.898 54.000 -0.066 0.000 0.842 303 D CB -0.965 39.795 40.800 -0.067 0.000 0.957 303 D HN 0.060 nan 8.370 nan 0.000 0.484 304 V N 1.811 121.625 119.914 -0.166 0.000 2.270 304 V HA -0.236 3.884 4.120 -0.000 0.000 0.245 304 V C 3.033 179.069 176.094 -0.097 0.000 1.043 304 V CA 1.930 64.090 62.300 -0.232 0.000 1.014 304 V CB -0.567 30.887 31.823 -0.616 0.000 0.645 304 V HN 0.252 nan 8.190 nan 0.000 0.447 305 V N -0.669 119.184 119.914 -0.101 0.000 2.453 305 V HA -0.058 4.062 4.120 -0.000 0.000 0.247 305 V C 2.514 178.593 176.094 -0.024 0.000 1.048 305 V CA 1.635 63.909 62.300 -0.044 0.000 1.049 305 V CB -1.488 30.311 31.823 -0.039 0.000 0.672 305 V HN 0.391 nan 8.190 nan 0.000 0.457 306 A N 0.316 123.127 122.820 -0.015 0.000 1.972 306 A HA -0.242 4.078 4.320 -0.000 0.000 0.219 306 A C 2.164 179.760 177.584 0.021 0.000 1.169 306 A CA 2.093 54.125 52.037 -0.010 0.000 0.635 306 A CB -0.968 18.021 19.000 -0.018 0.000 0.810 306 A HN 0.809 nan 8.150 nan 0.000 0.446 307 H N -0.008 119.041 119.070 -0.035 0.000 2.389 307 H HA 0.024 4.580 4.556 -0.000 0.000 0.299 307 H C 1.649 177.025 175.328 0.080 0.000 1.081 307 H CA 1.820 57.883 56.048 0.026 0.000 1.345 307 H CB -0.248 29.522 29.762 0.013 0.000 1.393 307 H HN 0.434 nan 8.280 nan 0.000 0.520 308 I N -0.477 120.055 120.570 -0.062 0.000 2.142 308 I HA -0.267 3.903 4.170 -0.000 0.000 0.240 308 I C 2.410 178.459 176.117 -0.113 0.000 1.078 308 I CA 1.414 62.653 61.300 -0.101 0.000 1.343 308 I CB -0.444 37.544 38.000 -0.020 0.000 1.046 308 I HN 0.202 nan 8.210 nan 0.000 0.405 309 S N 0.412 116.042 115.700 -0.117 0.000 2.402 309 S HA -0.230 4.239 4.470 -0.000 0.000 0.233 309 S C 1.565 175.990 174.600 -0.291 0.000 1.030 309 S CA 1.557 59.671 58.200 -0.143 0.000 1.003 309 S CB -0.400 62.753 63.200 -0.078 0.000 0.813 309 S HN 0.426 nan 8.310 nan 0.000 0.477 310 D N 0.163 120.381 120.400 -0.303 0.000 2.178 310 D HA -0.048 4.592 4.640 -0.000 0.000 0.202 310 D C 1.673 177.485 176.300 -0.813 0.000 0.974 310 D CA 1.033 54.724 54.000 -0.515 0.000 0.841 310 D CB -0.135 40.452 40.800 -0.356 0.000 0.953 310 D HN 0.544 nan 8.370 nan 0.000 0.478 311 H N -1.205 117.608 119.070 -0.430 0.000 2.604 311 H HA 0.198 4.754 4.556 -0.000 0.000 0.273 311 H C 1.725 177.007 175.328 -0.078 0.000 0.971 311 H CA 0.174 56.059 56.048 -0.271 0.000 1.249 311 H CB 0.916 30.559 29.762 -0.197 0.000 1.449 311 H HN -0.024 nan 8.280 nan 0.000 0.512 312 V N 0.328 120.262 119.914 0.034 0.000 3.354 312 V HA -0.048 4.072 4.120 -0.000 0.000 0.258 312 V C 0.086 176.427 176.094 0.411 0.000 1.159 312 V CA 0.451 62.919 62.300 0.280 0.000 1.125 312 V CB -0.479 31.494 31.823 0.250 0.000 0.774 312 V HN 0.329 nan 8.190 nan 0.000 0.464 313 F N -2.027 117.948 119.950 0.042 0.000 3.074 313 F HA -0.240 4.287 4.527 -0.000 0.000 0.289 313 F C 0.054 175.712 175.800 -0.238 0.000 0.863 313 F CA 0.399 58.340 58.000 -0.099 0.000 1.121 313 F CB -2.319 36.627 39.000 -0.091 0.000 1.169 313 F HN 0.188 nan 8.300 nan 0.000 0.570 314 Y N -0.367 119.888 120.300 -0.075 0.000 2.468 314 Y HA 0.730 5.280 4.550 -0.000 0.000 0.342 314 Y C 0.440 176.118 175.900 -0.369 0.000 1.021 314 Y CA -1.017 56.954 58.100 -0.217 0.000 1.079 314 Y CB 1.469 39.844 38.460 -0.142 0.000 1.226 314 Y HN 0.101 nan 8.280 nan 0.000 0.460 315 A N 3.758 126.275 122.820 -0.505 0.000 2.363 315 A HA 0.297 4.617 4.320 -0.000 0.000 0.270 315 A C -0.080 177.329 177.584 -0.291 0.000 1.121 315 A CA -0.674 50.913 52.037 -0.749 0.000 0.800 315 A CB -0.163 17.920 19.000 -1.529 0.000 1.052 315 A HN 0.831 nan 8.150 nan 0.000 0.493 316 N N 1.173 119.835 118.700 -0.063 0.000 2.476 316 N HA 0.456 5.196 4.740 -0.000 0.000 0.276 316 N C 0.386 175.976 175.510 0.134 0.000 1.204 316 N CA -0.063 52.976 53.050 -0.019 0.000 0.974 316 N CB 1.760 40.218 38.487 -0.048 0.000 1.204 316 N HN 0.440 nan 8.380 nan 0.000 0.543 317 A N -0.191 122.682 122.820 0.089 0.000 2.307 317 A HA -0.008 4.312 4.320 -0.000 0.000 0.218 317 A C 0.553 178.137 177.584 -0.001 0.000 1.228 317 A CA -0.236 51.839 52.037 0.062 0.000 0.857 317 A CB -0.612 18.396 19.000 0.014 0.000 0.897 317 A HN 0.717 nan 8.150 nan 0.000 0.495 318 N N 1.034 119.742 118.700 0.012 0.000 2.415 318 N HA 0.063 4.803 4.740 -0.000 0.000 0.246 318 N C 0.787 176.303 175.510 0.010 0.000 1.078 318 N CA 0.027 53.065 53.050 -0.019 0.000 0.942 318 N CB 0.849 39.319 38.487 -0.028 0.000 1.140 318 N HN 0.408 nan 8.380 nan 0.000 0.501 319 K N 3.026 123.422 120.400 -0.007 0.000 2.147 319 K HA -0.112 4.208 4.320 -0.000 0.000 0.205 319 K C 1.420 178.016 176.600 -0.005 0.000 1.049 319 K CA 1.230 57.520 56.287 0.006 0.000 0.936 319 K CB 0.133 32.627 32.500 -0.009 0.000 0.722 319 K HN 0.568 nan 8.250 nan 0.000 0.446 320 A N 0.824 123.634 122.820 -0.018 0.000 1.929 320 A HA -0.005 4.315 4.320 -0.000 0.000 0.216 320 A C 2.230 179.798 177.584 -0.026 0.000 1.176 320 A CA 1.481 53.504 52.037 -0.022 0.000 0.628 320 A CB -0.502 18.483 19.000 -0.025 0.000 0.816 320 A HN 0.430 nan 8.150 nan 0.000 0.444 321 A N -0.660 122.146 122.820 -0.023 0.000 2.015 321 A HA -0.016 4.304 4.320 -0.000 0.000 0.219 321 A C 2.189 179.753 177.584 -0.034 0.000 1.163 321 A CA 2.033 54.054 52.037 -0.026 0.000 0.646 321 A CB -1.201 17.788 19.000 -0.018 0.000 0.806 321 A HN 0.437 nan 8.150 nan 0.000 0.448 322 T N 1.236 115.771 114.554 -0.032 0.000 2.592 322 T HA -0.158 4.192 4.350 -0.000 0.000 0.267 322 T C -0.129 174.495 174.700 -0.125 0.000 1.060 322 T CA 2.122 64.167 62.100 -0.091 0.000 1.167 322 T CB -1.559 67.252 68.868 -0.095 0.000 0.863 322 T HN 0.440 nan 8.240 nan 0.000 0.431 323 P HA 0.012 nan 4.420 nan 0.000 0.219 323 P C 1.136 178.387 177.300 -0.082 0.000 1.146 323 P CA 0.689 63.736 63.100 -0.088 0.000 0.808 323 P CB -0.160 31.502 31.700 -0.062 0.000 0.779 324 L N -1.954 119.227 121.223 -0.071 0.000 2.492 324 L HA 0.015 4.355 4.340 -0.000 0.000 0.223 324 L C 0.711 177.539 176.870 -0.070 0.000 1.132 324 L CA 0.472 55.276 54.840 -0.060 0.000 0.850 324 L CB -0.856 41.176 42.059 -0.044 0.000 0.966 324 L HN -0.229 nan 8.230 nan 0.000 0.454 325 V N 0.335 120.191 119.914 -0.097 0.000 2.614 325 V HA 0.150 4.270 4.120 -0.000 0.000 0.291 325 V C 0.930 176.941 176.094 -0.138 0.000 1.049 325 V CA -0.740 61.490 62.300 -0.118 0.000 1.038 325 V CB 0.788 32.525 31.823 -0.143 0.000 0.980 325 V HN 0.463 nan 8.190 nan 0.000 0.481 326 S N 4.062 119.676 115.700 -0.142 0.000 2.558 326 S HA 0.140 4.610 4.470 -0.000 0.000 0.287 326 S C 1.341 175.854 174.600 -0.146 0.000 1.321 326 S CA 0.040 58.157 58.200 -0.138 0.000 1.048 326 S CB 0.860 63.964 63.200 -0.160 0.000 0.844 326 S HN 1.152 nan 8.310 nan 0.000 0.512 327 A N 1.932 124.679 122.820 -0.122 0.000 1.969 327 A HA -0.107 4.213 4.320 -0.000 0.000 0.218 327 A C 2.176 179.687 177.584 -0.122 0.000 1.169 327 A CA 1.391 53.355 52.037 -0.123 0.000 0.635 327 A CB -0.992 17.951 19.000 -0.095 0.000 0.810 327 A HN 1.072 nan 8.150 nan 0.000 0.445 328 E N -0.345 119.789 120.200 -0.110 0.000 2.153 328 E HA -0.116 4.234 4.350 -0.000 0.000 0.194 328 E C 1.526 178.049 176.600 -0.127 0.000 0.988 328 E CA 1.591 57.930 56.400 -0.101 0.000 0.811 328 E CB -0.340 29.324 29.700 -0.061 0.000 0.746 328 E HN 0.275 nan 8.360 nan 0.000 0.466 329 V N 1.066 120.893 119.914 -0.144 0.000 2.331 329 V HA -0.113 4.007 4.120 -0.000 0.000 0.242 329 V C 2.668 178.708 176.094 -0.091 0.000 1.034 329 V CA 1.703 63.917 62.300 -0.142 0.000 1.027 329 V CB -0.583 31.110 31.823 -0.216 0.000 0.667 329 V HN 0.282 nan 8.190 nan 0.000 0.457 330 R N 0.375 120.766 120.500 -0.183 0.000 2.152 330 R HA -0.148 4.192 4.340 -0.000 0.000 0.232 330 R C 1.715 177.855 176.300 -0.266 0.000 1.117 330 R CA 1.462 57.322 56.100 -0.400 0.000 0.981 330 R CB -0.005 30.026 30.300 -0.448 0.000 0.870 330 R HN 0.470 nan 8.270 nan 0.000 0.451 331 E N 0.345 120.447 120.200 -0.164 0.000 2.474 331 E HA -0.011 4.338 4.350 -0.000 0.000 0.195 331 E C -0.419 176.126 176.600 -0.092 0.000 1.039 331 E CA -0.080 56.252 56.400 -0.114 0.000 0.881 331 E CB 0.028 29.667 29.700 -0.102 0.000 0.970 331 E HN 0.205 nan 8.360 nan 0.000 0.486 332 N N 2.637 121.265 118.700 -0.119 0.000 2.408 332 N HA 0.040 4.780 4.740 -0.000 0.000 0.257 332 N C -1.713 173.750 175.510 -0.078 0.000 1.064 332 N CA -1.901 51.038 53.050 -0.185 0.000 0.952 332 N CB 1.350 39.582 38.487 -0.425 0.000 1.093 332 N HN -0.168 nan 8.380 nan 0.000 0.490 333 P HA -0.004 nan 4.420 nan 0.000 0.228 333 P C 0.809 178.162 177.300 0.089 0.000 1.151 333 P CA 0.697 63.828 63.100 0.052 0.000 0.770 333 P CB 0.131 31.869 31.700 0.063 0.000 0.786 334 G N -1.186 107.688 108.800 0.122 0.000 3.042 334 G HA2 0.143 4.103 3.960 -0.000 0.000 0.212 334 G HA3 0.143 4.103 3.960 -0.000 0.000 0.212 334 G C 1.241 176.224 174.900 0.138 0.000 1.166 334 G CA 0.010 45.303 45.100 0.322 0.000 0.767 334 G HN 0.250 nan 8.290 nan 0.000 0.546 335 I N -2.153 118.348 120.570 -0.116 0.000 3.873 335 I HA 0.276 4.446 4.170 -0.000 0.000 0.284 335 I C -0.287 175.529 176.117 -0.502 0.000 1.186 335 I CA 0.024 61.127 61.300 -0.328 0.000 1.362 335 I CB 0.859 38.671 38.000 -0.313 0.000 1.432 335 I HN -0.071 nan 8.210 nan 0.000 0.454 336 Y N 3.873 124.052 120.300 -0.202 0.000 2.863 336 Y HA 0.352 4.902 4.550 -0.000 0.000 0.348 336 Y C -2.380 173.514 175.900 -0.011 0.000 1.028 336 Y CA -2.622 55.423 58.100 -0.092 0.000 1.213 336 Y CB 0.539 38.965 38.460 -0.056 0.000 1.120 336 Y HN -0.049 nan 8.280 nan 0.000 0.598 337 P HA 0.134 nan 4.420 nan 0.000 0.275 337 P C -2.562 174.845 177.300 0.178 0.000 1.227 337 P CA -1.382 61.803 63.100 0.141 0.000 0.781 337 P CB 0.870 32.654 31.700 0.139 0.000 0.906 338 P HA 0.027 nan 4.420 nan 0.000 0.273 338 P C 0.751 178.123 177.300 0.121 0.000 1.250 338 P CA -0.137 63.032 63.100 0.115 0.000 0.793 338 P CB 0.381 32.131 31.700 0.083 0.000 1.011 339 A N 1.584 124.464 122.820 0.100 0.000 1.940 339 A HA -0.214 4.106 4.320 -0.000 0.000 0.219 339 A C 1.753 179.390 177.584 0.088 0.000 1.176 339 A CA 2.048 54.140 52.037 0.092 0.000 0.631 339 A CB -1.335 17.707 19.000 0.069 0.000 0.814 339 A HN 0.721 nan 8.150 nan 0.000 0.446 340 D N -0.403 120.045 120.400 0.080 0.000 2.224 340 D HA -0.079 4.561 4.640 -0.000 0.000 0.205 340 D C 1.682 178.035 176.300 0.088 0.000 0.965 340 D CA 1.433 55.478 54.000 0.075 0.000 0.852 340 D CB -0.433 40.405 40.800 0.062 0.000 0.947 340 D HN 0.289 nan 8.370 nan 0.000 0.494 341 V N 0.815 120.789 119.914 0.100 0.000 2.649 341 V HA -0.045 4.075 4.120 -0.000 0.000 0.248 341 V C 2.597 178.771 176.094 0.134 0.000 1.054 341 V CA 0.771 63.137 62.300 0.110 0.000 1.073 341 V CB -0.393 31.496 31.823 0.110 0.000 0.699 341 V HN 0.098 nan 8.190 nan 0.000 0.463 342 R N 0.311 120.900 120.500 0.148 0.000 2.189 342 R HA -0.016 4.324 4.340 -0.000 0.000 0.223 342 R C 2.303 178.686 176.300 0.138 0.000 1.092 342 R CA 1.143 57.344 56.100 0.169 0.000 0.989 342 R CB -0.362 30.043 30.300 0.174 0.000 0.876 342 R HN 0.521 nan 8.270 nan 0.000 0.457 343 A N 1.589 124.480 122.820 0.119 0.000 1.969 343 A HA -0.123 4.197 4.320 -0.000 0.000 0.218 343 A C 1.499 179.162 177.584 0.132 0.000 1.169 343 A CA 1.088 53.191 52.037 0.110 0.000 0.635 343 A CB -0.031 19.024 19.000 0.092 0.000 0.810 343 A HN 0.166 nan 8.150 nan 0.000 0.445 344 K N -0.225 120.260 120.400 0.142 0.000 2.504 344 K HA 0.316 4.636 4.320 -0.000 0.000 0.199 344 K C -0.519 176.210 176.600 0.215 0.000 1.028 344 K CA -0.040 56.351 56.287 0.173 0.000 1.164 344 K CB -0.112 32.481 32.500 0.156 0.000 0.877 344 K HN 0.408 nan 8.250 nan 0.000 0.508 345 L N 0.929 122.263 121.223 0.185 0.000 2.334 345 L HA 0.539 4.879 4.340 -0.000 0.000 0.270 345 L C -0.240 176.736 176.870 0.177 0.000 1.018 345 L CA -1.365 53.546 54.840 0.118 0.000 0.811 345 L CB 0.752 42.865 42.059 0.091 0.000 1.271 345 L HN -0.042 nan 8.230 nan 0.000 0.443 346 F N -1.200 118.860 119.950 0.183 0.000 2.629 346 F HA 0.857 5.384 4.527 0.000 0.000 0.316 346 F C -0.261 175.660 175.800 0.202 0.000 1.081 346 F CA -0.859 57.245 58.000 0.173 0.000 0.954 346 F CB 1.526 40.613 39.000 0.145 0.000 1.337 346 F HN 0.431 nan 8.300 nan 0.000 0.474 347 T N -0.365 114.436 114.554 0.412 0.000 2.924 347 T HA 0.661 5.011 4.350 -0.000 0.000 0.291 347 T C -0.656 174.297 174.700 0.422 0.000 1.045 347 T CA -0.920 61.399 62.100 0.365 0.000 1.015 347 T CB 1.541 70.654 68.868 0.409 0.000 1.103 347 T HN 0.851 nan 8.240 nan 0.000 0.496 348 L N 1.689 123.130 121.223 0.363 0.000 2.439 348 L HA 0.438 4.778 4.340 -0.000 0.000 0.269 348 L C 0.668 177.710 176.870 0.287 0.000 1.179 348 L CA -0.458 54.559 54.840 0.295 0.000 0.828 348 L CB 0.678 42.863 42.059 0.210 0.000 1.106 348 L HN 0.664 nan 8.230 nan 0.000 0.467 349 K N 1.365 121.882 120.400 0.194 0.000 2.281 349 K HA 0.513 4.833 4.320 -0.000 0.000 0.242 349 K C -1.119 175.523 176.600 0.070 0.000 0.971 349 K CA -0.939 55.443 56.287 0.158 0.000 0.834 349 K CB 2.460 35.027 32.500 0.111 0.000 1.181 349 K HN 0.187 nan 8.250 nan 0.000 0.435 350 V N 2.746 122.691 119.914 0.052 0.000 2.614 350 V HA 0.055 4.175 4.120 -0.000 0.000 0.291 350 V C 0.158 176.233 176.094 -0.031 0.000 1.049 350 V CA -0.292 61.994 62.300 -0.023 0.000 1.038 350 V CB 1.113 32.930 31.823 -0.009 0.000 0.980 350 V HN 0.587 nan 8.190 nan 0.000 0.481 351 Q N 2.145 121.901 119.800 -0.073 0.000 2.248 351 Q HA 0.340 4.680 4.340 -0.000 0.000 0.263 351 Q C -0.438 175.514 176.000 -0.082 0.000 1.007 351 Q CA -0.717 55.039 55.803 -0.079 0.000 0.877 351 Q CB 1.965 30.623 28.738 -0.133 0.000 1.315 351 Q HN 1.013 nan 8.270 nan 0.000 0.454 352 D N 0.038 120.395 120.400 -0.072 0.000 2.363 352 D HA 0.047 4.687 4.640 -0.000 0.000 0.240 352 D C -1.753 174.498 176.300 -0.082 0.000 1.236 352 D CA -1.006 52.956 54.000 -0.063 0.000 0.927 352 D CB 0.286 41.057 40.800 -0.048 0.000 1.150 352 D HN 0.139 nan 8.370 nan 0.000 0.458 353 P HA -0.155 nan 4.420 nan 0.000 0.218 353 P C 1.126 178.377 177.300 -0.082 0.000 1.148 353 P CA 1.354 64.412 63.100 -0.069 0.000 0.822 353 P CB 0.062 31.733 31.700 -0.049 0.000 0.784 354 K N 0.010 120.363 120.400 -0.080 0.000 1.984 354 K HA -0.107 4.213 4.320 -0.000 0.000 0.209 354 K C 1.983 178.501 176.600 -0.137 0.000 1.046 354 K CA 1.378 57.614 56.287 -0.085 0.000 0.934 354 K CB -0.570 31.892 32.500 -0.063 0.000 0.717 354 K HN -0.144 nan 8.250 nan 0.000 0.438 355 I N 2.176 122.640 120.570 -0.177 0.000 2.248 355 I HA -0.272 3.898 4.170 -0.000 0.000 0.248 355 I C 2.057 177.953 176.117 -0.369 0.000 1.107 355 I CA 1.632 62.735 61.300 -0.329 0.000 1.373 355 I CB -1.304 36.490 38.000 -0.343 0.000 1.055 355 I HN 0.400 nan 8.210 nan 0.000 0.418 356 D N 0.676 120.931 120.400 -0.242 0.000 2.084 356 D HA -0.218 4.422 4.640 -0.000 0.000 0.194 356 D C 2.439 178.641 176.300 -0.164 0.000 0.990 356 D CA 1.287 55.166 54.000 -0.201 0.000 0.826 356 D CB -0.057 40.663 40.800 -0.133 0.000 0.971 356 D HN 0.126 nan 8.370 nan 0.000 0.453 357 R N -0.131 120.294 120.500 -0.125 0.000 2.083 357 R HA -0.120 4.220 4.340 -0.000 0.000 0.237 357 R C 2.233 178.478 176.300 -0.091 0.000 1.137 357 R CA 1.260 57.310 56.100 -0.083 0.000 0.951 357 R CB -0.483 29.779 30.300 -0.063 0.000 0.851 357 R HN 0.129 nan 8.270 nan 0.000 0.434 358 V N 1.550 121.382 119.914 -0.136 0.000 2.255 358 V HA -0.285 3.835 4.120 -0.000 0.000 0.247 358 V C 2.721 178.710 176.094 -0.175 0.000 1.051 358 V CA 2.246 64.466 62.300 -0.133 0.000 1.018 358 V CB -0.683 31.045 31.823 -0.158 0.000 0.641 358 V HN 0.445 nan 8.190 nan 0.000 0.445 359 R N -0.350 119.941 120.500 -0.348 0.000 2.096 359 R HA -0.174 4.166 4.340 -0.000 0.000 0.235 359 R C 2.191 178.431 176.300 -0.100 0.000 1.127 359 R CA 2.235 58.054 56.100 -0.469 0.000 0.968 359 R CB -0.615 29.282 30.300 -0.672 0.000 0.861 359 R HN 0.557 nan 8.270 nan 0.000 0.440 360 T N 0.759 115.292 114.554 -0.036 0.000 2.708 360 T HA -0.143 4.207 4.350 -0.000 0.000 0.266 360 T C 1.817 176.612 174.700 0.160 0.000 1.037 360 T CA 1.611 63.771 62.100 0.099 0.000 1.146 360 T CB -0.265 68.626 68.868 0.038 0.000 0.865 360 T HN 0.361 nan 8.240 nan 0.000 0.435 361 R N 1.124 121.670 120.500 0.076 0.000 2.080 361 R HA -0.074 4.266 4.340 -0.000 0.000 0.236 361 R C 2.606 178.977 176.300 0.118 0.000 1.137 361 R CA 1.624 57.768 56.100 0.072 0.000 0.943 361 R CB -0.607 29.711 30.300 0.029 0.000 0.846 361 R HN 0.352 nan 8.270 nan 0.000 0.431 362 A N 0.683 123.592 122.820 0.149 0.000 1.940 362 A HA -0.232 4.088 4.320 -0.000 0.000 0.219 362 A C 2.110 179.917 177.584 0.372 0.000 1.176 362 A CA 1.410 53.599 52.037 0.253 0.000 0.631 362 A CB -1.279 17.899 19.000 0.297 0.000 0.814 362 A HN 0.776 nan 8.150 nan 0.000 0.446 363 W N 0.944 122.407 121.300 0.271 0.000 2.388 363 W HA -0.151 4.509 4.660 -0.000 0.000 0.294 363 W C 1.750 178.278 176.519 0.016 0.000 1.212 363 W CA 1.987 59.460 57.345 0.214 0.000 1.271 363 W CB -0.411 29.202 29.460 0.256 0.000 1.126 363 W HN 0.380 nan 8.180 nan 0.000 0.535 364 T N 0.771 115.357 114.554 0.053 0.000 2.788 364 T HA -0.247 4.103 4.350 -0.000 0.000 0.268 364 T C 1.728 176.336 174.700 -0.153 0.000 1.044 364 T CA 1.947 63.997 62.100 -0.084 0.000 1.139 364 T CB -0.297 68.579 68.868 0.012 0.000 0.867 364 T HN 0.114 nan 8.240 nan 0.000 0.454 365 K N 0.717 121.072 120.400 -0.076 0.000 1.991 365 K HA -0.099 4.221 4.320 -0.000 0.000 0.212 365 K C 2.208 178.716 176.600 -0.154 0.000 1.049 365 K CA 1.235 57.478 56.287 -0.073 0.000 0.932 365 K CB -0.469 32.031 32.500 -0.001 0.000 0.717 365 K HN 0.090 nan 8.250 nan 0.000 0.441 366 V N 1.780 121.567 119.914 -0.210 0.000 2.282 366 V HA -0.299 3.821 4.120 -0.000 0.000 0.249 366 V C 2.276 178.074 176.094 -0.495 0.000 1.057 366 V CA 1.943 64.051 62.300 -0.320 0.000 1.032 366 V CB -0.438 31.147 31.823 -0.396 0.000 0.645 366 V HN 0.359 nan 8.190 nan 0.000 0.447 367 K N 0.527 120.459 120.400 -0.781 0.000 2.001 367 K HA -0.150 4.170 4.320 -0.000 0.000 0.208 367 K C 2.519 178.898 176.600 -0.368 0.000 1.048 367 K CA 1.706 57.480 56.287 -0.855 0.000 0.932 367 K CB -0.481 31.415 32.500 -1.006 0.000 0.715 367 K HN 0.627 nan 8.250 nan 0.000 0.437 368 S N -0.040 115.502 115.700 -0.263 0.000 2.374 368 S HA -0.106 4.364 4.470 -0.000 0.000 0.227 368 S C 0.990 175.533 174.600 -0.095 0.000 1.037 368 S CA 1.171 59.289 58.200 -0.137 0.000 1.024 368 S CB -0.310 62.828 63.200 -0.102 0.000 0.861 368 S HN 0.468 nan 8.310 nan 0.000 0.456 369 G N 0.000 108.736 108.800 -0.106 0.000 5.446 369 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 369 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 369 G CA 0.000 45.059 45.100 -0.069 0.000 0.502 369 G HN 0.000 nan 8.290 nan 0.000 0.925