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 3g4t_1_A DATA FIRST_RESID 3 DATA SEQUENCE VLKIISWNVN GLRAVHRKGF LKWFMEEKPD ILCLQEIKAA PEQLPRKLRH DATA SEQUENCE VEGYRSFFTP AERKGYSGVA MYTKVPPSSL REGFGVERFD TEGRIQIADF DATA SEQUENCE DDFLLYNIYF PNGKMSEERL KYKLEFYDAF LEDVNRERDS GRNVIICGDF DATA SEQUENCE NTAHREIDLA RPKENSNVSG FLPVERAWID KFIENGYVDT FRMFNSDPGQ DATA SEQUENCE YTWWSYRTRA RERNVGWRLD YFFVNEEFKG KVKRSWILSD VMGSDHCPIG DATA SEQUENCE LEIE 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.121 176.094 0.045 0.000 1.182 3 V CA 0.000 62.318 62.300 0.030 0.000 1.235 3 V CB 0.000 31.831 31.823 0.013 0.000 1.184 4 L N 2.696 123.954 121.223 0.060 0.000 2.282 4 L HA 0.674 5.012 4.340 -0.003 0.000 0.288 4 L C 0.148 177.057 176.870 0.065 0.000 1.033 4 L CA -0.108 54.776 54.840 0.074 0.000 0.807 4 L CB 1.620 43.746 42.059 0.112 0.000 1.209 4 L HN 0.658 nan 8.230 nan 0.000 0.423 5 K N 5.426 125.880 120.400 0.089 0.000 2.293 5 K HA 0.605 4.923 4.320 -0.003 0.000 0.267 5 K C -1.240 175.435 176.600 0.125 0.000 1.010 5 K CA -0.325 56.034 56.287 0.120 0.000 0.875 5 K CB 0.638 33.237 32.500 0.165 0.000 1.106 5 K HN 0.558 nan 8.250 nan 0.000 0.450 6 I N 5.693 126.308 120.570 0.075 0.000 2.404 6 I HA 0.380 4.549 4.170 -0.003 0.000 0.293 6 I C -0.418 175.826 176.117 0.211 0.000 0.992 6 I CA -1.119 60.274 61.300 0.154 0.000 1.149 6 I CB 1.540 39.640 38.000 0.166 0.000 1.315 6 I HN 0.457 nan 8.210 nan 0.000 0.446 7 I N 3.976 124.730 120.570 0.307 0.000 2.509 7 I HA 0.355 4.523 4.170 -0.003 0.000 0.293 7 I C -0.057 176.266 176.117 0.344 0.000 1.020 7 I CA -0.407 61.080 61.300 0.311 0.000 1.088 7 I CB 1.808 39.976 38.000 0.279 0.000 1.267 7 I HN 0.473 nan 8.210 nan 0.000 0.430 8 S N 5.524 121.379 115.700 0.258 0.000 2.482 8 S HA 0.704 5.172 4.470 -0.003 0.000 0.303 8 S C -1.895 172.824 174.600 0.198 0.000 1.091 8 S CA -0.324 57.947 58.200 0.118 0.000 1.057 8 S CB 1.171 64.254 63.200 -0.194 0.000 1.031 8 S HN 0.499 nan 8.310 nan 0.000 0.485 9 W N 5.475 126.753 121.300 -0.037 0.000 3.326 9 W HA 0.383 5.042 4.660 -0.002 0.000 0.333 9 W C -1.367 175.062 176.519 -0.150 0.000 1.108 9 W CA -1.116 56.184 57.345 -0.075 0.000 1.245 9 W CB 1.008 30.423 29.460 -0.074 0.000 1.331 9 W HN 0.643 nan 8.180 nan 0.000 0.464 10 N N 4.368 123.060 118.700 -0.013 0.000 2.406 10 N HA 0.155 4.894 4.740 -0.003 0.000 0.251 10 N C -0.138 175.029 175.510 -0.571 0.000 1.069 10 N CA 0.195 52.983 53.050 -0.436 0.000 0.947 10 N CB 1.724 39.684 38.487 -0.878 0.000 1.111 10 N HN 0.370 nan 8.380 nan 0.000 0.497 11 V N 3.743 123.239 119.914 -0.696 0.000 3.590 11 V HA 0.051 4.170 4.120 -0.003 0.000 0.265 11 V C 0.529 176.281 176.094 -0.569 0.000 1.239 11 V CA 0.164 61.874 62.300 -0.983 0.000 1.117 11 V CB -1.103 30.151 31.823 -0.948 0.000 0.818 11 V HN 0.925 nan 8.190 nan 0.000 0.451 12 N N 1.309 119.782 118.700 -0.378 0.000 2.727 12 N HA -0.123 4.616 4.740 -0.003 0.000 0.251 12 N C 0.043 175.445 175.510 -0.181 0.000 1.040 12 N CA 1.392 54.324 53.050 -0.198 0.000 0.712 12 N CB -1.300 37.181 38.487 -0.010 0.000 0.912 12 N HN 1.106 nan 8.380 nan 0.000 0.545 13 G N -0.122 108.538 108.800 -0.234 0.000 3.251 13 G HA2 -0.127 3.831 3.960 -0.003 0.000 0.680 13 G HA3 -0.127 3.831 3.960 -0.003 0.000 0.680 13 G C 0.547 175.306 174.900 -0.235 0.000 1.129 13 G CA -0.093 44.893 45.100 -0.191 0.000 0.994 13 G HN 0.640 nan 8.290 nan 0.000 0.450 14 L N 2.674 123.753 121.223 -0.240 0.000 2.046 14 L HA 0.090 4.428 4.340 -0.003 0.000 0.208 14 L C 2.757 179.523 176.870 -0.173 0.000 1.077 14 L CA 2.581 57.255 54.840 -0.277 0.000 0.747 14 L CB -0.485 41.450 42.059 -0.207 0.000 0.896 14 L HN 0.688 nan 8.230 nan 0.000 0.432 15 R N -0.781 119.649 120.500 -0.117 0.000 2.096 15 R HA -0.100 4.238 4.340 -0.003 0.000 0.235 15 R C 2.265 178.537 176.300 -0.046 0.000 1.127 15 R CA 1.221 57.272 56.100 -0.080 0.000 0.968 15 R CB -0.589 29.651 30.300 -0.100 0.000 0.861 15 R HN 0.518 nan 8.270 nan 0.000 0.440 16 A N 0.913 123.690 122.820 -0.072 0.000 1.865 16 A HA -0.166 4.152 4.320 -0.003 0.000 0.217 16 A C 2.369 179.941 177.584 -0.020 0.000 1.191 16 A CA 2.002 54.010 52.037 -0.048 0.000 0.623 16 A CB -0.853 18.108 19.000 -0.065 0.000 0.826 16 A HN 0.236 nan 8.150 nan 0.000 0.444 17 V N -2.741 117.120 119.914 -0.088 0.000 2.407 17 V HA -0.267 3.851 4.120 -0.003 0.000 0.248 17 V C 2.395 178.567 176.094 0.130 0.000 1.055 17 V CA 2.423 64.694 62.300 -0.049 0.000 1.049 17 V CB -1.450 30.208 31.823 -0.275 0.000 0.662 17 V HN 0.711 nan 8.190 nan 0.000 0.455 18 H N 1.875 120.952 119.070 0.010 0.000 2.289 18 H HA -0.168 4.387 4.556 -0.003 0.000 0.294 18 H C 2.432 177.828 175.328 0.113 0.000 1.095 18 H CA 2.658 58.782 56.048 0.126 0.000 1.256 18 H CB -0.248 29.553 29.762 0.065 0.000 1.359 18 H HN 0.381 nan 8.280 nan 0.000 0.487 19 R N 0.368 121.058 120.500 0.317 0.000 2.241 19 R HA -0.075 4.263 4.340 -0.003 0.000 0.224 19 R C 1.423 177.814 176.300 0.151 0.000 1.101 19 R CA 1.136 57.360 56.100 0.206 0.000 0.995 19 R CB 0.096 30.449 30.300 0.089 0.000 0.870 19 R HN 0.313 nan 8.270 nan 0.000 0.463 20 K N -0.660 119.828 120.400 0.147 0.000 2.437 20 K HA 0.156 4.475 4.320 -0.003 0.000 0.205 20 K C 0.355 177.049 176.600 0.156 0.000 1.026 20 K CA 0.344 56.709 56.287 0.129 0.000 1.153 20 K CB 1.303 33.871 32.500 0.113 0.000 0.863 20 K HN 0.220 nan 8.250 nan 0.000 0.502 21 G N 1.530 110.428 108.800 0.163 0.000 2.171 21 G HA2 -0.311 3.648 3.960 -0.003 0.000 0.238 21 G HA3 -0.311 3.648 3.960 -0.003 0.000 0.238 21 G C 0.410 175.442 174.900 0.219 0.000 1.039 21 G CA 0.109 45.298 45.100 0.147 0.000 0.759 21 G HN 0.446 nan 8.290 nan 0.000 0.501 22 F N 0.310 120.325 119.950 0.108 0.000 2.091 22 F HA -0.056 4.470 4.527 -0.002 0.000 0.299 22 F C 2.384 178.362 175.800 0.296 0.000 1.103 22 F CA 2.294 60.423 58.000 0.215 0.000 1.228 22 F CB -0.233 38.829 39.000 0.102 0.000 0.984 22 F HN 0.233 nan 8.300 nan 0.000 0.477 23 L N 0.264 121.483 121.223 -0.005 0.000 2.079 23 L HA -0.253 4.085 4.340 -0.003 0.000 0.210 23 L C 2.657 179.484 176.870 -0.071 0.000 1.081 23 L CA 1.802 56.578 54.840 -0.106 0.000 0.752 23 L CB -0.773 41.255 42.059 -0.052 0.000 0.896 23 L HN 0.210 nan 8.230 nan 0.000 0.433 24 K N -0.367 120.038 120.400 0.010 0.000 2.002 24 K HA -0.266 4.052 4.320 -0.003 0.000 0.209 24 K C 2.089 178.721 176.600 0.053 0.000 1.048 24 K CA 1.973 58.277 56.287 0.028 0.000 0.930 24 K CB -0.367 32.173 32.500 0.067 0.000 0.714 24 K HN 0.286 nan 8.250 nan 0.000 0.438 25 W N 0.803 122.072 121.300 -0.052 0.000 2.321 25 W HA -0.256 4.403 4.660 -0.003 0.000 0.306 25 W C 1.684 178.184 176.519 -0.032 0.000 1.217 25 W CA 1.654 58.979 57.345 -0.034 0.000 1.257 25 W CB -0.557 28.903 29.460 0.002 0.000 1.145 25 W HN 0.133 nan 8.180 nan 0.000 0.509 26 F N 1.351 121.055 119.950 -0.410 0.000 2.216 26 F HA -0.277 4.248 4.527 -0.003 0.000 0.300 26 F C 2.504 178.012 175.800 -0.486 0.000 1.085 26 F CA 1.469 59.049 58.000 -0.700 0.000 1.326 26 F CB -0.238 38.307 39.000 -0.758 0.000 1.027 26 F HN 0.027 nan 8.300 nan 0.000 0.497 27 M N 0.178 119.601 119.600 -0.295 0.000 2.099 27 M HA -0.188 4.290 4.480 -0.003 0.000 0.262 27 M C 1.573 177.737 176.300 -0.227 0.000 1.067 27 M CA 1.974 57.110 55.300 -0.273 0.000 1.124 27 M CB -0.801 31.698 32.600 -0.168 0.000 1.353 27 M HN 0.109 nan 8.290 nan 0.000 0.410 28 E N 0.886 120.959 120.200 -0.212 0.000 2.007 28 E HA -0.149 4.199 4.350 -0.003 0.000 0.194 28 E C 0.431 176.892 176.600 -0.231 0.000 0.999 28 E CA 1.017 57.310 56.400 -0.179 0.000 0.811 28 E CB -0.151 29.474 29.700 -0.124 0.000 0.762 28 E HN 0.502 nan 8.360 nan 0.000 0.450 29 E N 1.442 121.391 120.200 -0.420 0.000 2.351 29 E HA -0.003 4.345 4.350 -0.003 0.000 0.266 29 E C -1.140 175.299 176.600 -0.268 0.000 1.031 29 E CA 0.307 56.470 56.400 -0.395 0.000 0.911 29 E CB 0.509 29.732 29.700 -0.795 0.000 0.986 29 E HN -0.156 nan 8.360 nan 0.000 0.446 30 K N 6.543 126.876 120.400 -0.111 0.000 2.356 30 K HA 0.304 4.623 4.320 -0.003 0.000 0.243 30 K C -2.338 174.312 176.600 0.084 0.000 1.072 30 K CA -1.796 54.479 56.287 -0.021 0.000 1.014 30 K CB 1.045 33.524 32.500 -0.034 0.000 1.523 30 K HN 0.408 nan 8.250 nan 0.000 0.455 31 P HA 0.187 nan 4.420 nan 0.000 0.279 31 P C -0.398 177.101 177.300 0.332 0.000 1.252 31 P CA -0.398 62.843 63.100 0.235 0.000 0.811 31 P CB 1.224 33.067 31.700 0.237 0.000 1.035 32 D N 0.190 120.735 120.400 0.242 0.000 2.249 32 D HA 0.101 4.739 4.640 -0.003 0.000 0.205 32 D C 0.640 177.127 176.300 0.311 0.000 0.962 32 D CA 1.231 55.360 54.000 0.214 0.000 0.860 32 D CB 0.474 41.341 40.800 0.112 0.000 0.955 32 D HN 0.343 nan 8.370 nan 0.000 0.505 33 I N 0.998 121.749 120.570 0.301 0.000 2.686 33 I HA 0.286 4.454 4.170 -0.003 0.000 0.295 33 I C -0.922 175.390 176.117 0.325 0.000 1.114 33 I CA -0.648 60.850 61.300 0.330 0.000 1.038 33 I CB 3.303 41.431 38.000 0.214 0.000 1.238 33 I HN -0.226 nan 8.210 nan 0.000 0.420 34 L N 5.094 126.509 121.223 0.320 0.000 2.349 34 L HA 0.553 4.891 4.340 -0.003 0.000 0.278 34 L C -1.328 175.691 176.870 0.249 0.000 0.996 34 L CA -0.361 54.614 54.840 0.225 0.000 0.825 34 L CB 1.579 43.612 42.059 -0.042 0.000 1.243 34 L HN 0.703 nan 8.230 nan 0.000 0.412 35 C N 5.531 124.971 119.300 0.233 0.000 2.329 35 C HA 0.632 5.091 4.460 -0.003 0.000 0.329 35 C C 0.029 175.098 174.990 0.132 0.000 1.275 35 C CA -0.607 58.513 59.018 0.169 0.000 1.726 35 C CB 1.039 28.877 27.740 0.164 0.000 2.291 35 C HN 0.595 nan 8.230 nan 0.000 0.514 36 L N 3.428 124.682 121.223 0.051 0.000 2.381 36 L HA 0.598 4.936 4.340 -0.003 0.000 0.268 36 L C -0.776 176.018 176.870 -0.126 0.000 0.997 36 L CA -0.504 54.319 54.840 -0.027 0.000 0.818 36 L CB 1.787 43.818 42.059 -0.048 0.000 1.310 36 L HN 0.586 nan 8.230 nan 0.000 0.416 37 Q N 0.723 120.384 119.800 -0.231 0.000 2.399 37 Q HA 0.425 4.763 4.340 -0.003 0.000 0.276 37 Q C -0.923 174.747 176.000 -0.549 0.000 1.098 37 Q CA -0.805 54.773 55.803 -0.375 0.000 0.827 37 Q CB 1.885 30.390 28.738 -0.389 0.000 1.386 37 Q HN 0.436 nan 8.270 nan 0.000 0.443 38 E N 0.843 120.615 120.200 -0.714 0.000 2.287 38 E HA -0.224 4.124 4.350 -0.003 0.000 0.229 38 E C 0.354 176.715 176.600 -0.399 0.000 1.194 38 E CA 0.507 56.516 56.400 -0.651 0.000 0.704 38 E CB -1.303 27.967 29.700 -0.717 0.000 1.216 38 E HN 0.749 nan 8.360 nan 0.000 0.381 39 I N -2.101 118.292 120.570 -0.295 0.000 2.394 39 I HA -0.078 4.090 4.170 -0.003 0.000 0.251 39 I C 0.898 176.912 176.117 -0.171 0.000 1.136 39 I CA 0.926 62.105 61.300 -0.202 0.000 1.425 39 I CB -0.122 37.831 38.000 -0.078 0.000 1.079 39 I HN 0.109 nan 8.210 nan 0.000 0.425 40 K N 1.405 121.705 120.400 -0.167 0.000 3.150 40 K HA -0.094 4.225 4.320 -0.003 0.000 0.267 40 K C -0.284 176.265 176.600 -0.086 0.000 1.028 40 K CA 0.384 56.598 56.287 -0.122 0.000 0.753 40 K CB -1.767 30.660 32.500 -0.122 0.000 1.288 40 K HN 0.769 nan 8.250 nan 0.000 0.473 41 A N -0.667 122.106 122.820 -0.078 0.000 2.594 41 A HA 0.723 5.042 4.320 -0.003 0.000 0.296 41 A C -1.137 176.397 177.584 -0.084 0.000 1.056 41 A CA -0.222 51.765 52.037 -0.084 0.000 0.693 41 A CB 1.271 20.204 19.000 -0.111 0.000 1.278 41 A HN 0.426 nan 8.150 nan 0.000 0.408 42 A N 2.211 124.977 122.820 -0.089 0.000 2.316 42 A HA 0.732 5.051 4.320 -0.003 0.000 0.284 42 A C -1.562 175.909 177.584 -0.188 0.000 1.115 42 A CA -1.513 50.463 52.037 -0.101 0.000 0.812 42 A CB -0.071 18.887 19.000 -0.070 0.000 1.064 42 A HN 0.491 nan 8.150 nan 0.000 0.489 43 P HA -0.253 nan 4.420 nan 0.000 0.216 43 P C 1.201 178.343 177.300 -0.262 0.000 1.157 43 P CA 1.887 64.733 63.100 -0.424 0.000 0.880 43 P CB 0.072 31.572 31.700 -0.333 0.000 0.791 44 E N 0.414 120.520 120.200 -0.157 0.000 2.209 44 E HA -0.231 4.118 4.350 -0.003 0.000 0.196 44 E C 1.567 178.105 176.600 -0.103 0.000 0.993 44 E CA 1.261 57.597 56.400 -0.107 0.000 0.819 44 E CB -1.180 28.477 29.700 -0.071 0.000 0.745 44 E HN 0.476 nan 8.360 nan 0.000 0.477 45 Q N 0.477 120.207 119.800 -0.116 0.000 2.472 45 Q HA 0.187 4.525 4.340 -0.003 0.000 0.208 45 Q C 0.523 176.453 176.000 -0.118 0.000 0.958 45 Q CA 0.121 55.862 55.803 -0.103 0.000 0.932 45 Q CB 0.127 28.808 28.738 -0.095 0.000 1.007 45 Q HN 0.253 nan 8.270 nan 0.000 0.508 46 L N 2.075 123.208 121.223 -0.150 0.000 2.312 46 L HA 0.343 4.681 4.340 -0.003 0.000 0.281 46 L C -2.156 174.663 176.870 -0.085 0.000 1.070 46 L CA -2.387 52.369 54.840 -0.140 0.000 0.805 46 L CB 0.518 42.445 42.059 -0.220 0.000 1.174 46 L HN -0.172 nan 8.230 nan 0.000 0.434 47 P HA 0.058 nan 4.420 nan 0.000 0.267 47 P C 0.207 177.543 177.300 0.060 0.000 1.200 47 P CA -0.236 62.853 63.100 -0.019 0.000 0.772 47 P CB 0.477 32.139 31.700 -0.065 0.000 0.855 48 R N 2.478 123.020 120.500 0.070 0.000 2.105 48 R HA -0.131 4.208 4.340 -0.003 0.000 0.239 48 R C 1.461 177.867 176.300 0.177 0.000 1.135 48 R CA 1.206 57.368 56.100 0.104 0.000 0.967 48 R CB -0.537 29.811 30.300 0.080 0.000 0.861 48 R HN 0.470 nan 8.270 nan 0.000 0.442 49 K N 1.014 121.532 120.400 0.197 0.000 2.209 49 K HA -0.050 4.269 4.320 -0.003 0.000 0.204 49 K C 2.148 178.922 176.600 0.290 0.000 1.048 49 K CA 0.848 57.276 56.287 0.236 0.000 0.940 49 K CB -0.126 32.522 32.500 0.245 0.000 0.729 49 K HN 0.284 nan 8.250 nan 0.000 0.451 50 L N 0.402 121.826 121.223 0.334 0.000 2.202 50 L HA -0.023 4.316 4.340 -0.003 0.000 0.205 50 L C 2.529 179.686 176.870 0.477 0.000 1.083 50 L CA 0.460 55.551 54.840 0.419 0.000 0.790 50 L CB -0.126 42.166 42.059 0.388 0.000 0.942 50 L HN 0.073 nan 8.230 nan 0.000 0.452 51 R N -0.889 119.799 120.500 0.312 0.000 2.073 51 R HA -0.062 4.277 4.340 -0.003 0.000 0.234 51 R C 0.833 177.397 176.300 0.440 0.000 1.134 51 R CA 0.992 57.275 56.100 0.306 0.000 0.952 51 R CB -0.468 29.903 30.300 0.119 0.000 0.850 51 R HN 0.303 nan 8.270 nan 0.000 0.433 52 H N 0.212 119.449 119.070 0.280 0.000 2.529 52 H HA 0.377 4.931 4.556 -0.003 0.000 0.348 52 H C -1.416 174.073 175.328 0.267 0.000 1.079 52 H CA -0.615 55.592 56.048 0.265 0.000 1.198 52 H CB 1.549 31.409 29.762 0.164 0.000 1.521 52 H HN -0.241 nan 8.280 nan 0.000 0.514 53 V N 4.700 124.412 119.914 -0.338 0.000 2.531 53 V HA 0.080 4.199 4.120 -0.003 0.000 0.301 53 V C -0.034 175.898 176.094 -0.270 0.000 1.034 53 V CA -1.096 61.109 62.300 -0.158 0.000 0.865 53 V CB 1.645 33.444 31.823 -0.040 0.000 0.995 53 V HN 0.736 nan 8.190 nan 0.000 0.424 54 E N 2.909 123.074 120.200 -0.059 0.000 2.820 54 E HA 0.172 4.520 4.350 -0.003 0.000 0.251 54 E C 1.306 177.914 176.600 0.014 0.000 0.944 54 E CA 1.521 57.949 56.400 0.046 0.000 0.955 54 E CB 0.325 30.055 29.700 0.050 0.000 0.904 54 E HN 1.174 nan 8.360 nan 0.000 0.513 55 G N 2.917 111.715 108.800 -0.004 0.000 2.175 55 G HA2 -0.292 3.667 3.960 -0.003 0.000 0.244 55 G HA3 -0.292 3.667 3.960 -0.003 0.000 0.244 55 G C -0.226 174.511 174.900 -0.272 0.000 0.982 55 G CA 0.223 45.230 45.100 -0.154 0.000 0.641 55 G HN 0.427 nan 8.290 nan 0.000 0.527 56 Y N -0.299 120.000 120.300 -0.003 0.000 2.485 56 Y HA 0.742 5.290 4.550 -0.003 0.000 0.345 56 Y C 0.720 176.672 175.900 0.088 0.000 0.998 56 Y CA -1.047 57.112 58.100 0.099 0.000 1.059 56 Y CB 1.440 40.027 38.460 0.212 0.000 1.234 56 Y HN 0.073 nan 8.280 nan 0.000 0.461 57 R N 1.353 122.032 120.500 0.299 0.000 2.265 57 R HA 0.493 4.832 4.340 -0.003 0.000 0.319 57 R C -0.745 175.499 176.300 -0.094 0.000 1.006 57 R CA -0.508 55.644 56.100 0.087 0.000 0.880 57 R CB 1.036 31.386 30.300 0.083 0.000 1.077 57 R HN 0.761 nan 8.270 nan 0.000 0.454 58 S N 3.068 118.551 115.700 -0.363 0.000 2.451 58 S HA 0.565 5.034 4.470 -0.003 0.000 0.301 58 S C -0.681 173.366 174.600 -0.922 0.000 1.116 58 S CA -0.712 57.127 58.200 -0.602 0.000 1.093 58 S CB 0.785 63.758 63.200 -0.379 0.000 1.017 58 S HN 0.349 nan 8.310 nan 0.000 0.482 59 F N 2.009 121.634 119.950 -0.542 0.000 2.518 59 F HA 0.606 5.132 4.527 -0.003 0.000 0.323 59 F C -0.739 174.700 175.800 -0.603 0.000 1.129 59 F CA -1.077 56.709 58.000 -0.357 0.000 0.920 59 F CB 1.369 40.255 39.000 -0.190 0.000 1.160 59 F HN 0.521 nan 8.300 nan 0.000 0.440 60 F N 0.850 120.819 119.950 0.032 0.000 2.482 60 F HA 0.563 5.088 4.527 -0.003 0.000 0.331 60 F C 0.071 175.872 175.800 0.001 0.000 1.115 60 F CA -0.787 57.201 58.000 -0.020 0.000 0.955 60 F CB 2.329 41.298 39.000 -0.052 0.000 1.136 60 F HN 0.252 nan 8.300 nan 0.000 0.452 61 T N 4.404 119.041 114.554 0.137 0.000 3.150 61 T HA 0.287 4.635 4.350 -0.003 0.000 0.383 61 T C -2.728 172.002 174.700 0.051 0.000 1.313 61 T CA -1.367 60.773 62.100 0.067 0.000 1.235 61 T CB 0.609 69.481 68.868 0.007 0.000 1.088 61 T HN 0.181 nan 8.240 nan 0.000 0.556 62 P HA 0.475 nan 4.420 nan 0.000 0.276 62 P C -0.426 176.891 177.300 0.029 0.000 1.252 62 P CA -0.549 62.569 63.100 0.029 0.000 0.802 62 P CB 0.763 32.474 31.700 0.018 0.000 1.035 63 A N 1.460 124.303 122.820 0.038 0.000 2.371 63 A HA 0.096 4.414 4.320 -0.003 0.000 0.257 63 A C 1.499 179.120 177.584 0.062 0.000 1.089 63 A CA -0.235 51.851 52.037 0.080 0.000 0.794 63 A CB -0.419 18.689 19.000 0.181 0.000 1.029 63 A HN 0.619 nan 8.150 nan 0.000 0.488 64 E N 0.587 120.818 120.200 0.052 0.000 2.070 64 E HA -0.200 4.149 4.350 -0.003 0.000 0.197 64 E C 0.986 177.597 176.600 0.018 0.000 1.004 64 E CA 1.165 57.580 56.400 0.024 0.000 0.805 64 E CB -0.039 29.667 29.700 0.011 0.000 0.744 64 E HN 0.632 nan 8.360 nan 0.000 0.451 65 R N 2.031 122.549 120.500 0.029 0.000 2.449 65 R HA 0.013 4.351 4.340 -0.003 0.000 0.296 65 R C -0.377 175.954 176.300 0.052 0.000 1.047 65 R CA 0.069 56.172 56.100 0.005 0.000 1.018 65 R CB 0.457 30.709 30.300 -0.079 0.000 0.962 65 R HN -0.155 nan 8.270 nan 0.000 0.428 66 K N 2.558 122.967 120.400 0.015 0.000 2.368 66 K HA 0.085 4.403 4.320 -0.003 0.000 0.282 66 K C 0.540 177.161 176.600 0.036 0.000 1.035 66 K CA 1.176 57.471 56.287 0.014 0.000 0.973 66 K CB 0.684 33.178 32.500 -0.010 0.000 0.957 66 K HN 0.864 nan 8.250 nan 0.000 0.474 67 G N 2.661 111.478 108.800 0.028 0.000 2.153 67 G HA2 -0.311 3.648 3.960 -0.003 0.000 0.252 67 G HA3 -0.311 3.648 3.960 -0.003 0.000 0.252 67 G C -0.730 174.216 174.900 0.076 0.000 0.994 67 G CA 0.617 45.731 45.100 0.024 0.000 0.698 67 G HN 0.623 nan 8.290 nan 0.000 0.521 68 Y N 0.452 120.723 120.300 -0.049 0.000 2.429 68 Y HA 0.587 5.136 4.550 -0.002 0.000 0.342 68 Y C 0.826 176.705 175.900 -0.034 0.000 1.004 68 Y CA 0.391 58.468 58.100 -0.040 0.000 1.075 68 Y CB 1.791 40.230 38.460 -0.036 0.000 1.214 68 Y HN 1.111 nan 8.280 nan 0.000 0.455 69 S N 3.172 118.479 115.700 -0.656 0.000 3.469 69 S HA -0.004 4.464 4.470 -0.003 0.000 0.628 69 S C 0.039 174.474 174.600 -0.274 0.000 2.687 69 S CA 2.007 59.895 58.200 -0.520 0.000 3.829 69 S CB -1.841 61.027 63.200 -0.554 0.000 0.258 69 S HN 2.767 nan 8.310 nan 0.000 1.222 70 G N -0.879 107.827 108.800 -0.157 0.000 2.895 70 G HA2 0.403 4.361 3.960 -0.003 0.000 0.686 70 G HA3 0.403 4.361 3.960 -0.003 0.000 0.686 70 G C -0.363 174.459 174.900 -0.130 0.000 1.108 70 G CA -0.045 44.995 45.100 -0.100 0.000 0.761 70 G HN 2.096 nan 8.290 nan 0.000 0.611 71 V N -0.500 119.371 119.914 -0.072 0.000 3.001 71 V HA 1.078 5.196 4.120 -0.003 0.000 0.314 71 V C 0.390 176.446 176.094 -0.063 0.000 1.099 71 V CA -0.280 61.968 62.300 -0.087 0.000 0.989 71 V CB 1.698 33.472 31.823 -0.083 0.000 1.040 71 V HN 2.766 nan 8.190 nan 0.000 0.434 72 A N 3.867 126.619 122.820 -0.114 0.000 2.539 72 A HA 0.927 5.246 4.320 -0.003 0.000 0.296 72 A C -0.935 176.518 177.584 -0.218 0.000 1.073 72 A CA -0.648 51.220 52.037 -0.281 0.000 0.700 72 A CB 2.211 20.977 19.000 -0.389 0.000 1.296 72 A HN 1.345 nan 8.150 nan 0.000 0.405 73 M N 1.673 121.099 119.600 -0.290 0.000 2.327 73 M HA 0.612 5.090 4.480 -0.003 0.000 0.298 73 M C -2.220 174.004 176.300 -0.127 0.000 1.065 73 M CA -0.400 54.870 55.300 -0.049 0.000 0.916 73 M CB 1.530 34.193 32.600 0.104 0.000 1.630 73 M HN 0.723 nan 8.290 nan 0.000 0.442 74 Y N 1.931 122.306 120.300 0.126 0.000 2.331 74 Y HA 0.550 5.099 4.550 -0.003 0.000 0.338 74 Y C 0.157 176.321 175.900 0.441 0.000 0.992 74 Y CA -0.347 57.879 58.100 0.210 0.000 1.121 74 Y CB 2.119 40.604 38.460 0.042 0.000 1.184 74 Y HN 0.541 nan 8.280 nan 0.000 0.469 75 T N 3.208 118.185 114.554 0.705 0.000 2.928 75 T HA 0.250 4.598 4.350 -0.003 0.000 0.296 75 T C 0.663 175.657 174.700 0.491 0.000 1.000 75 T CA -0.746 61.736 62.100 0.637 0.000 0.989 75 T CB 0.858 70.091 68.868 0.609 0.000 1.005 75 T HN 0.769 nan 8.240 nan 0.000 0.442 76 K N 2.179 122.724 120.400 0.243 0.000 2.152 76 K HA 0.045 4.363 4.320 -0.003 0.000 0.206 76 K C 0.327 176.970 176.600 0.071 0.000 1.048 76 K CA 0.990 57.231 56.287 -0.075 0.000 0.933 76 K CB 0.196 32.572 32.500 -0.205 0.000 0.721 76 K HN 0.370 nan 8.250 nan 0.000 0.447 77 V N 2.482 122.505 119.914 0.180 0.000 2.444 77 V HA 0.206 4.325 4.120 -0.003 0.000 0.294 77 V C -2.469 173.846 176.094 0.369 0.000 1.022 77 V CA -2.325 60.104 62.300 0.215 0.000 0.850 77 V CB 1.466 33.394 31.823 0.175 0.000 0.992 77 V HN -0.017 nan 8.190 nan 0.000 0.426 78 P HA 0.151 nan 4.420 nan 0.000 0.267 78 P C -2.469 174.903 177.300 0.120 0.000 1.200 78 P CA -0.575 62.691 63.100 0.277 0.000 0.772 78 P CB -0.053 31.770 31.700 0.205 0.000 0.855 79 P HA 0.137 nan 4.420 nan 0.000 0.278 79 P C 0.201 177.308 177.300 -0.320 0.000 1.258 79 P CA -0.162 62.556 63.100 -0.636 0.000 0.811 79 P CB 0.771 31.839 31.700 -1.054 0.000 1.063 80 S N -0.194 115.327 115.700 -0.297 0.000 2.382 80 S HA -0.028 4.441 4.470 -0.003 0.000 0.228 80 S C 1.157 175.653 174.600 -0.174 0.000 1.027 80 S CA 1.247 59.345 58.200 -0.170 0.000 0.991 80 S CB -0.433 62.685 63.200 -0.136 0.000 0.823 80 S HN 0.836 nan 8.310 nan 0.000 0.469 81 S N -0.696 114.851 115.700 -0.255 0.000 2.688 81 S HA 0.719 5.187 4.470 -0.003 0.000 0.275 81 S C -1.566 172.836 174.600 -0.330 0.000 1.175 81 S CA -1.005 57.059 58.200 -0.226 0.000 0.818 81 S CB 1.643 64.749 63.200 -0.156 0.000 1.157 81 S HN 0.207 nan 8.310 nan 0.000 0.482 82 L N 0.938 121.995 121.223 -0.278 0.000 2.620 82 L HA 0.580 4.918 4.340 -0.003 0.000 0.261 82 L C -0.657 176.090 176.870 -0.206 0.000 0.978 82 L CA -0.341 54.307 54.840 -0.319 0.000 0.897 82 L CB 1.468 43.253 42.059 -0.457 0.000 1.207 82 L HN 0.891 nan 8.230 nan 0.000 0.425 83 R N 2.697 123.080 120.500 -0.196 0.000 2.357 83 R HA 0.314 4.653 4.340 -0.003 0.000 0.296 83 R C 0.147 176.349 176.300 -0.162 0.000 1.052 83 R CA -0.098 55.912 56.100 -0.149 0.000 0.988 83 R CB 0.984 31.206 30.300 -0.130 0.000 1.025 83 R HN 0.677 nan 8.270 nan 0.000 0.469 84 E N 1.890 122.012 120.200 -0.129 0.000 2.501 84 E HA 0.205 4.553 4.350 -0.003 0.000 0.201 84 E C -0.043 176.454 176.600 -0.171 0.000 1.016 84 E CA -0.230 56.090 56.400 -0.133 0.000 0.920 84 E CB 1.461 31.115 29.700 -0.078 0.000 1.023 84 E HN 0.805 nan 8.360 nan 0.000 0.474 85 G N -0.466 108.219 108.800 -0.191 0.000 2.608 85 G HA2 0.280 4.239 3.960 -0.003 0.000 0.291 85 G HA3 0.280 4.239 3.960 -0.003 0.000 0.291 85 G C -0.706 174.086 174.900 -0.180 0.000 1.425 85 G CA -0.707 44.239 45.100 -0.257 0.000 0.787 85 G HN -0.031 nan 8.290 nan 0.000 0.484 86 F N 0.537 120.476 119.950 -0.019 0.000 2.776 86 F HA 0.346 4.871 4.527 -0.003 0.000 0.300 86 F C 2.099 177.899 175.800 0.000 0.000 1.116 86 F CA 0.271 58.258 58.000 -0.022 0.000 1.375 86 F CB 0.401 39.369 39.000 -0.054 0.000 1.109 86 F HN 1.027 nan 8.300 nan 0.000 0.585 87 G N 0.685 109.575 108.800 0.151 0.000 2.132 87 G HA2 -0.143 3.816 3.960 -0.003 0.000 0.234 87 G HA3 -0.143 3.816 3.960 -0.003 0.000 0.234 87 G C -0.294 174.666 174.900 0.099 0.000 0.989 87 G CA 0.158 45.315 45.100 0.096 0.000 0.676 87 G HN 0.456 nan 8.290 nan 0.000 0.522 88 V N -0.177 119.821 119.914 0.140 0.000 2.443 88 V HA 0.674 4.792 4.120 -0.003 0.000 0.293 88 V C 1.300 177.416 176.094 0.037 0.000 1.021 88 V CA 0.210 62.566 62.300 0.093 0.000 0.848 88 V CB 1.629 33.544 31.823 0.154 0.000 0.998 88 V HN 0.265 nan 8.190 nan 0.000 0.424 89 E N 5.609 125.799 120.200 -0.017 0.000 2.049 89 E HA -0.256 4.093 4.350 -0.003 0.000 0.198 89 E C 1.937 178.526 176.600 -0.019 0.000 1.007 89 E CA 2.465 58.856 56.400 -0.016 0.000 0.809 89 E CB 0.117 29.802 29.700 -0.026 0.000 0.749 89 E HN 0.926 nan 8.360 nan 0.000 0.450 90 R N -0.781 119.654 120.500 -0.109 0.000 2.127 90 R HA -0.112 4.226 4.340 -0.003 0.000 0.238 90 R C 2.352 178.717 176.300 0.109 0.000 1.134 90 R CA 1.661 57.713 56.100 -0.080 0.000 0.975 90 R CB -0.757 29.405 30.300 -0.229 0.000 0.865 90 R HN 0.202 nan 8.270 nan 0.000 0.447 91 F N 0.950 121.020 119.950 0.200 0.000 2.664 91 F HA 0.074 4.600 4.527 -0.002 0.000 0.296 91 F C 1.219 177.109 175.800 0.150 0.000 1.125 91 F CA -0.043 58.102 58.000 0.242 0.000 1.444 91 F CB 0.263 39.306 39.000 0.072 0.000 1.114 91 F HN -0.051 nan 8.300 nan 0.000 0.576 92 D N -0.861 119.659 120.400 0.200 0.000 2.346 92 D HA -0.049 4.589 4.640 -0.003 0.000 0.206 92 D C 2.223 178.558 176.300 0.058 0.000 1.001 92 D CA 1.208 55.245 54.000 0.061 0.000 0.871 92 D CB -0.184 40.628 40.800 0.020 0.000 0.943 92 D HN 0.191 nan 8.370 nan 0.000 0.518 93 T N -2.395 112.214 114.554 0.091 0.000 3.057 93 T HA 0.123 4.471 4.350 -0.003 0.000 0.254 93 T C 0.787 175.541 174.700 0.089 0.000 1.094 93 T CA -0.110 62.030 62.100 0.066 0.000 1.088 93 T CB 0.254 69.148 68.868 0.044 0.000 0.934 93 T HN -0.060 nan 8.240 nan 0.000 0.497 94 E N 1.133 121.419 120.200 0.143 0.000 2.343 94 E HA 0.438 4.786 4.350 -0.003 0.000 0.269 94 E C 0.339 176.997 176.600 0.096 0.000 1.047 94 E CA -0.544 55.954 56.400 0.163 0.000 0.874 94 E CB 0.875 30.707 29.700 0.221 0.000 1.033 94 E HN 0.398 nan 8.360 nan 0.000 0.409 95 G N 2.188 111.024 108.800 0.059 0.000 3.401 95 G HA2 -0.037 3.921 3.960 -0.003 0.000 0.251 95 G HA3 -0.037 3.921 3.960 -0.003 0.000 0.251 95 G C 0.567 175.457 174.900 -0.016 0.000 0.960 95 G CA -0.112 44.994 45.100 0.011 0.000 1.900 95 G HN 0.410 nan 8.290 nan 0.000 0.645 96 R N -0.365 120.122 120.500 -0.022 0.000 2.335 96 R HA 0.300 4.638 4.340 -0.003 0.000 0.210 96 R C 0.065 176.298 176.300 -0.113 0.000 0.892 96 R CA 0.196 56.258 56.100 -0.064 0.000 1.048 96 R CB 0.739 30.965 30.300 -0.123 0.000 1.067 96 R HN 0.359 nan 8.270 nan 0.000 0.524 97 I N 1.061 121.548 120.570 -0.139 0.000 2.478 97 I HA 0.242 4.410 4.170 -0.003 0.000 0.287 97 I C -0.905 175.105 176.117 -0.179 0.000 1.042 97 I CA -0.508 60.657 61.300 -0.225 0.000 1.067 97 I CB 2.122 39.838 38.000 -0.474 0.000 1.233 97 I HN -0.146 nan 8.210 nan 0.000 0.431 98 Q N 6.746 126.457 119.800 -0.148 0.000 2.290 98 Q HA 0.599 4.937 4.340 -0.003 0.000 0.269 98 Q C -1.175 174.715 176.000 -0.184 0.000 1.016 98 Q CA -0.525 55.190 55.803 -0.147 0.000 0.754 98 Q CB 3.079 31.760 28.738 -0.097 0.000 1.247 98 Q HN 0.578 nan 8.270 nan 0.000 0.451 99 I N 2.126 122.534 120.570 -0.271 0.000 2.405 99 I HA 0.491 4.660 4.170 -0.003 0.000 0.280 99 I C -0.360 175.576 176.117 -0.301 0.000 1.027 99 I CA -0.534 60.531 61.300 -0.391 0.000 1.161 99 I CB 1.499 39.155 38.000 -0.574 0.000 1.300 99 I HN 0.491 nan 8.210 nan 0.000 0.463 100 A N 4.551 127.233 122.820 -0.229 0.000 2.258 100 A HA 0.382 4.701 4.320 -0.003 0.000 0.316 100 A C -0.533 176.796 177.584 -0.424 0.000 1.279 100 A CA -0.522 51.291 52.037 -0.373 0.000 0.876 100 A CB 0.557 19.342 19.000 -0.358 0.000 1.170 100 A HN 0.620 nan 8.150 nan 0.000 0.520 101 D N 2.464 122.565 120.400 -0.497 0.000 2.336 101 D HA 0.272 4.911 4.640 -0.003 0.000 0.249 101 D C -0.555 175.374 176.300 -0.618 0.000 1.213 101 D CA 0.103 53.867 54.000 -0.394 0.000 0.870 101 D CB 0.068 40.717 40.800 -0.252 0.000 1.076 101 D HN 0.396 nan 8.370 nan 0.000 0.483 102 F N 2.722 122.477 119.950 -0.325 0.000 2.684 102 F HA 0.128 4.654 4.527 -0.003 0.000 0.298 102 F C 1.451 177.036 175.800 -0.359 0.000 1.120 102 F CA -0.551 57.199 58.000 -0.417 0.000 1.332 102 F CB 0.294 38.846 39.000 -0.746 0.000 0.986 102 F HN 0.280 nan 8.300 nan 0.000 0.524 103 D N -0.199 120.127 120.400 -0.124 0.000 4.428 103 D HA -0.326 4.312 4.640 -0.003 0.000 0.207 103 D C 1.104 177.404 176.300 0.001 0.000 0.964 103 D CA 2.208 56.182 54.000 -0.044 0.000 2.109 103 D CB -0.984 39.811 40.800 -0.007 0.000 1.140 103 D HN 0.234 nan 8.370 nan 0.000 0.408 104 D N 1.433 121.849 120.400 0.027 0.000 2.154 104 D HA -0.079 4.559 4.640 -0.003 0.000 0.190 104 D C 1.149 177.600 176.300 0.252 0.000 1.003 104 D CA 2.161 56.280 54.000 0.198 0.000 0.849 104 D CB -0.261 40.758 40.800 0.365 0.000 0.942 104 D HN 0.523 nan 8.370 nan 0.000 0.446 105 F N -1.944 118.079 119.950 0.121 0.000 2.588 105 F HA 0.500 5.025 4.527 -0.003 0.000 0.310 105 F C -0.845 175.043 175.800 0.148 0.000 1.082 105 F CA -1.575 56.443 58.000 0.029 0.000 0.929 105 F CB 0.935 39.829 39.000 -0.177 0.000 1.254 105 F HN -0.331 nan 8.300 nan 0.000 0.455 106 L N 3.025 124.425 121.223 0.296 0.000 2.397 106 L HA 0.370 4.708 4.340 -0.003 0.000 0.271 106 L C -0.633 176.578 176.870 0.567 0.000 1.148 106 L CA -0.733 54.286 54.840 0.299 0.000 0.825 106 L CB 1.325 43.554 42.059 0.283 0.000 1.117 106 L HN 0.674 nan 8.230 nan 0.000 0.456 107 L N 3.650 125.178 121.223 0.508 0.000 2.319 107 L HA 0.396 4.734 4.340 -0.003 0.000 0.281 107 L C -1.118 175.989 176.870 0.394 0.000 1.005 107 L CA -0.074 55.123 54.840 0.596 0.000 0.828 107 L CB 0.931 43.434 42.059 0.740 0.000 1.227 107 L HN 0.199 nan 8.230 nan 0.000 0.415 108 Y N 4.271 124.758 120.300 0.311 0.000 2.383 108 Y HA 0.383 4.931 4.550 -0.003 0.000 0.344 108 Y C 0.548 176.560 175.900 0.187 0.000 0.986 108 Y CA -0.222 58.028 58.100 0.250 0.000 1.175 108 Y CB 0.796 39.465 38.460 0.349 0.000 1.152 108 Y HN 0.589 nan 8.280 nan 0.000 0.511 109 N N 5.371 124.183 118.700 0.186 0.000 2.511 109 N HA 0.322 5.061 4.740 -0.003 0.000 0.249 109 N C -1.719 173.779 175.510 -0.021 0.000 0.971 109 N CA -0.151 52.952 53.050 0.088 0.000 0.938 109 N CB 0.472 39.000 38.487 0.068 0.000 1.131 109 N HN 0.455 nan 8.380 nan 0.000 0.505 110 I N 3.397 123.903 120.570 -0.106 0.000 2.545 110 I HA 0.238 4.407 4.170 -0.003 0.000 0.292 110 I C -0.872 175.051 176.117 -0.324 0.000 1.040 110 I CA -0.807 60.284 61.300 -0.348 0.000 1.068 110 I CB 1.189 38.694 38.000 -0.826 0.000 1.251 110 I HN 0.427 nan 8.210 nan 0.000 0.424 111 Y N 6.558 126.574 120.300 -0.473 0.000 2.593 111 Y HA 0.510 5.059 4.550 -0.003 0.000 0.331 111 Y C -0.956 174.597 175.900 -0.578 0.000 0.986 111 Y CA -1.497 56.353 58.100 -0.416 0.000 1.262 111 Y CB 0.455 38.711 38.460 -0.340 0.000 1.098 111 Y HN 0.310 nan 8.280 nan 0.000 0.506 112 F N 7.498 127.055 119.950 -0.656 0.000 2.429 112 F HA 0.342 4.868 4.527 -0.003 0.000 0.348 112 F C -1.728 173.448 175.800 -1.040 0.000 1.109 112 F CA -1.939 55.551 58.000 -0.849 0.000 1.232 112 F CB 0.363 39.043 39.000 -0.535 0.000 1.157 112 F HN 0.468 nan 8.300 nan 0.000 0.564 113 P HA -0.068 nan 4.420 nan 0.000 0.268 113 P C -0.506 176.524 177.300 -0.450 0.000 1.204 113 P CA -0.131 62.580 63.100 -0.647 0.000 0.768 113 P CB 0.415 31.893 31.700 -0.371 0.000 0.842 114 N N 2.092 120.571 118.700 -0.368 0.000 2.513 114 N HA 0.072 4.810 4.740 -0.003 0.000 0.268 114 N C 0.985 176.393 175.510 -0.169 0.000 1.180 114 N CA 0.265 53.173 53.050 -0.236 0.000 0.948 114 N CB 0.574 38.956 38.487 -0.175 0.000 1.083 114 N HN 0.485 nan 8.380 nan 0.000 0.455 115 G N 2.573 111.286 108.800 -0.144 0.000 3.277 115 G HA2 0.033 3.991 3.960 -0.003 0.000 0.243 115 G HA3 0.033 3.991 3.960 -0.003 0.000 0.243 115 G C 1.182 176.046 174.900 -0.060 0.000 1.107 115 G CA -0.144 44.900 45.100 -0.094 0.000 0.771 115 G HN 0.578 nan 8.290 nan 0.000 0.544 116 K N 0.357 120.715 120.400 -0.070 0.000 2.217 116 K HA 0.007 4.326 4.320 -0.003 0.000 0.202 116 K C 2.429 179.014 176.600 -0.024 0.000 1.051 116 K CA 1.310 57.570 56.287 -0.045 0.000 0.952 116 K CB -0.120 32.340 32.500 -0.068 0.000 0.736 116 K HN 0.545 nan 8.250 nan 0.000 0.453 117 M N -1.241 118.341 119.600 -0.029 0.000 2.476 117 M HA 0.068 4.546 4.480 -0.003 0.000 0.262 117 M C 0.455 176.744 176.300 -0.018 0.000 1.111 117 M CA 0.403 55.691 55.300 -0.020 0.000 1.127 117 M CB 0.553 33.139 32.600 -0.022 0.000 1.376 117 M HN -0.088 nan 8.290 nan 0.000 0.465 118 S N -1.014 114.674 115.700 -0.020 0.000 2.547 118 S HA 0.305 4.774 4.470 -0.003 0.000 0.270 118 S C 0.060 174.656 174.600 -0.006 0.000 1.150 118 S CA -0.792 57.400 58.200 -0.015 0.000 0.850 118 S CB 1.455 64.640 63.200 -0.026 0.000 1.118 118 S HN 0.356 nan 8.310 nan 0.000 0.461 119 E N 0.742 120.942 120.200 0.001 0.000 2.085 119 E HA -0.183 4.165 4.350 -0.003 0.000 0.194 119 E C 1.578 178.187 176.600 0.016 0.000 0.994 119 E CA 1.864 58.270 56.400 0.010 0.000 0.801 119 E CB -0.029 29.678 29.700 0.012 0.000 0.743 119 E HN 0.769 nan 8.360 nan 0.000 0.453 120 E N 0.295 120.502 120.200 0.011 0.000 2.208 120 E HA -0.156 4.192 4.350 -0.003 0.000 0.193 120 E C 1.871 178.498 176.600 0.044 0.000 0.988 120 E CA 0.587 57.002 56.400 0.024 0.000 0.828 120 E CB -0.123 29.579 29.700 0.003 0.000 0.763 120 E HN 0.109 nan 8.360 nan 0.000 0.478 121 R N 0.572 121.080 120.500 0.014 0.000 2.075 121 R HA 0.070 4.408 4.340 -0.003 0.000 0.226 121 R C 2.437 178.764 176.300 0.045 0.000 1.114 121 R CA 0.370 56.482 56.100 0.020 0.000 0.972 121 R CB -1.060 29.216 30.300 -0.040 0.000 0.869 121 R HN 0.224 nan 8.270 nan 0.000 0.437 122 L N 1.942 123.169 121.223 0.008 0.000 2.079 122 L HA -0.157 4.181 4.340 -0.003 0.000 0.210 122 L C 2.263 179.132 176.870 -0.001 0.000 1.081 122 L CA 1.912 56.744 54.840 -0.014 0.000 0.752 122 L CB -0.431 41.625 42.059 -0.004 0.000 0.896 122 L HN 0.073 nan 8.230 nan 0.000 0.433 123 K N -1.867 118.560 120.400 0.045 0.000 2.057 123 K HA -0.268 4.051 4.320 -0.003 0.000 0.206 123 K C 2.301 178.963 176.600 0.104 0.000 1.050 123 K CA 1.649 57.975 56.287 0.064 0.000 0.935 123 K CB -0.538 32.007 32.500 0.076 0.000 0.715 123 K HN 0.397 nan 8.250 nan 0.000 0.439 124 Y N 1.932 122.249 120.300 0.029 0.000 2.165 124 Y HA -0.272 4.277 4.550 -0.003 0.000 0.286 124 Y C 2.241 178.167 175.900 0.043 0.000 1.155 124 Y CA 2.152 60.322 58.100 0.117 0.000 1.164 124 Y CB -0.056 38.451 38.460 0.079 0.000 0.978 124 Y HN 0.042 nan 8.280 nan 0.000 0.513 125 K N 0.060 120.425 120.400 -0.058 0.000 2.026 125 K HA -0.185 4.134 4.320 -0.003 0.000 0.208 125 K C 1.953 178.215 176.600 -0.565 0.000 1.048 125 K CA 1.966 58.026 56.287 -0.379 0.000 0.929 125 K CB -0.373 31.889 32.500 -0.396 0.000 0.713 125 K HN 0.430 nan 8.250 nan 0.000 0.439 126 L N 0.644 121.665 121.223 -0.337 0.000 2.156 126 L HA -0.121 4.218 4.340 -0.003 0.000 0.208 126 L C 2.190 178.961 176.870 -0.166 0.000 1.095 126 L CA 1.151 55.848 54.840 -0.239 0.000 0.770 126 L CB -0.271 41.755 42.059 -0.055 0.000 0.914 126 L HN 0.248 nan 8.230 nan 0.000 0.439 127 E N -0.431 119.703 120.200 -0.109 0.000 2.152 127 E HA -0.187 4.161 4.350 -0.003 0.000 0.192 127 E C 2.009 178.365 176.600 -0.407 0.000 0.983 127 E CA 0.843 57.226 56.400 -0.027 0.000 0.818 127 E CB -0.076 29.777 29.700 0.255 0.000 0.758 127 E HN 0.344 nan 8.360 nan 0.000 0.467 128 F N 1.112 120.488 119.950 -0.956 0.000 2.069 128 F HA -0.275 4.250 4.527 -0.003 0.000 0.298 128 F C 2.036 177.490 175.800 -0.577 0.000 1.113 128 F CA 1.633 58.860 58.000 -1.288 0.000 1.214 128 F CB -0.396 38.008 39.000 -0.992 0.000 0.978 128 F HN 0.028 nan 8.300 nan 0.000 0.474 129 Y N 0.460 120.524 120.300 -0.392 0.000 2.062 129 Y HA -0.421 4.128 4.550 -0.003 0.000 0.276 129 Y C 2.516 178.204 175.900 -0.353 0.000 1.189 129 Y CA 1.023 58.660 58.100 -0.773 0.000 1.130 129 Y CB -0.491 37.002 38.460 -1.612 0.000 0.959 129 Y HN 0.141 nan 8.280 nan 0.000 0.499 130 D N -0.136 120.215 120.400 -0.081 0.000 2.087 130 D HA -0.200 4.439 4.640 -0.003 0.000 0.192 130 D C 2.247 178.471 176.300 -0.126 0.000 0.993 130 D CA 1.389 55.407 54.000 0.031 0.000 0.828 130 D CB -0.741 40.081 40.800 0.035 0.000 0.968 130 D HN 0.360 nan 8.370 nan 0.000 0.448 131 A N 0.818 123.452 122.820 -0.309 0.000 1.927 131 A HA -0.236 4.082 4.320 -0.003 0.000 0.220 131 A C 2.165 179.244 177.584 -0.842 0.000 1.185 131 A CA 1.669 53.419 52.037 -0.478 0.000 0.639 131 A CB -1.183 17.524 19.000 -0.488 0.000 0.820 131 A HN 0.290 nan 8.150 nan 0.000 0.451 132 F N 0.295 119.623 119.950 -1.037 0.000 2.069 132 F HA -0.196 4.329 4.527 -0.003 0.000 0.298 132 F C 1.954 177.482 175.800 -0.454 0.000 1.113 132 F CA 1.916 59.360 58.000 -0.927 0.000 1.214 132 F CB -0.416 38.390 39.000 -0.323 0.000 0.978 132 F HN 0.193 nan 8.300 nan 0.000 0.474 133 L N 0.266 121.240 121.223 -0.415 0.000 2.012 133 L HA -0.240 4.098 4.340 -0.003 0.000 0.210 133 L C 2.467 179.132 176.870 -0.342 0.000 1.073 133 L CA 2.090 56.698 54.840 -0.386 0.000 0.748 133 L CB -0.670 41.400 42.059 0.019 0.000 0.891 133 L HN 0.288 nan 8.230 nan 0.000 0.431 134 E N -0.420 119.629 120.200 -0.252 0.000 2.049 134 E HA -0.317 4.031 4.350 -0.003 0.000 0.198 134 E C 1.820 178.293 176.600 -0.212 0.000 1.007 134 E CA 1.799 58.089 56.400 -0.184 0.000 0.809 134 E CB -0.197 29.413 29.700 -0.149 0.000 0.749 134 E HN 0.542 nan 8.360 nan 0.000 0.450 135 D N 0.368 120.569 120.400 -0.332 0.000 2.087 135 D HA -0.152 4.486 4.640 -0.003 0.000 0.192 135 D C 2.125 178.338 176.300 -0.146 0.000 0.993 135 D CA 1.092 54.960 54.000 -0.220 0.000 0.828 135 D CB -0.042 40.576 40.800 -0.304 0.000 0.968 135 D HN 0.034 nan 8.370 nan 0.000 0.448 136 V N 1.230 120.901 119.914 -0.406 0.000 2.407 136 V HA -0.210 3.908 4.120 -0.003 0.000 0.248 136 V C 1.962 177.990 176.094 -0.110 0.000 1.055 136 V CA 1.731 63.789 62.300 -0.405 0.000 1.049 136 V CB -0.455 30.753 31.823 -1.024 0.000 0.662 136 V HN 0.180 nan 8.190 nan 0.000 0.455 137 N N 0.258 118.902 118.700 -0.093 0.000 2.106 137 N HA -0.147 4.592 4.740 -0.003 0.000 0.188 137 N C 1.956 177.479 175.510 0.022 0.000 1.029 137 N CA 1.639 54.709 53.050 0.033 0.000 0.848 137 N CB -0.571 37.922 38.487 0.009 0.000 1.007 137 N HN 0.439 nan 8.380 nan 0.000 0.423 138 R N 1.044 121.540 120.500 -0.008 0.000 2.119 138 R HA -0.141 4.197 4.340 -0.003 0.000 0.246 138 R C 1.403 177.727 176.300 0.041 0.000 1.146 138 R CA 1.366 57.473 56.100 0.011 0.000 0.962 138 R CB 0.095 30.397 30.300 0.003 0.000 0.863 138 R HN 0.265 nan 8.270 nan 0.000 0.442 139 E N -0.296 119.945 120.200 0.069 0.000 2.076 139 E HA -0.157 4.191 4.350 -0.003 0.000 0.190 139 E C 2.016 178.678 176.600 0.104 0.000 0.979 139 E CA 0.484 56.946 56.400 0.104 0.000 0.807 139 E CB -0.242 29.566 29.700 0.180 0.000 0.761 139 E HN 0.235 nan 8.360 nan 0.000 0.454 140 R N 1.374 121.941 120.500 0.111 0.000 2.075 140 R HA -0.117 4.222 4.340 -0.003 0.000 0.232 140 R C 1.260 177.594 176.300 0.057 0.000 1.126 140 R CA 1.200 57.363 56.100 0.104 0.000 0.963 140 R CB -0.209 30.175 30.300 0.139 0.000 0.858 140 R HN 0.044 nan 8.270 nan 0.000 0.435 141 D N 0.088 120.513 120.400 0.042 0.000 2.178 141 D HA -0.121 4.517 4.640 -0.003 0.000 0.201 141 D C 1.722 178.038 176.300 0.027 0.000 0.980 141 D CA 1.718 55.730 54.000 0.021 0.000 0.842 141 D CB -0.146 40.662 40.800 0.013 0.000 0.948 141 D HN 0.343 nan 8.370 nan 0.000 0.472 142 S N -1.180 114.543 115.700 0.038 0.000 2.561 142 S HA 0.186 4.655 4.470 -0.003 0.000 0.225 142 S C 1.686 176.312 174.600 0.043 0.000 0.977 142 S CA 0.917 59.139 58.200 0.037 0.000 0.926 142 S CB 0.394 63.617 63.200 0.040 0.000 0.769 142 S HN 0.325 nan 8.310 nan 0.000 0.533 143 G N 0.691 109.522 108.800 0.051 0.000 2.227 143 G HA2 -0.122 3.836 3.960 -0.003 0.000 0.168 143 G HA3 -0.122 3.836 3.960 -0.003 0.000 0.168 143 G C -0.061 174.887 174.900 0.080 0.000 1.006 143 G CA -0.624 44.511 45.100 0.058 0.000 0.684 143 G HN 0.436 nan 8.290 nan 0.000 0.489 144 R N 0.945 121.499 120.500 0.090 0.000 2.404 144 R HA 0.344 4.682 4.340 -0.003 0.000 0.291 144 R C -0.000 176.376 176.300 0.127 0.000 1.025 144 R CA -0.645 55.522 56.100 0.112 0.000 0.991 144 R CB 0.400 30.770 30.300 0.117 0.000 1.053 144 R HN 0.381 nan 8.270 nan 0.000 0.479 145 N N 0.949 119.726 118.700 0.127 0.000 2.520 145 N HA 0.156 4.894 4.740 -0.003 0.000 0.273 145 N C -0.260 175.273 175.510 0.039 0.000 1.155 145 N CA -0.296 52.786 53.050 0.054 0.000 0.967 145 N CB 1.188 39.660 38.487 -0.024 0.000 1.092 145 N HN 0.300 nan 8.380 nan 0.000 0.457 146 V N 0.708 120.652 119.914 0.049 0.000 2.604 146 V HA 0.631 4.749 4.120 -0.003 0.000 0.305 146 V C -0.348 175.835 176.094 0.150 0.000 1.043 146 V CA -0.867 61.546 62.300 0.187 0.000 0.888 146 V CB 1.416 33.386 31.823 0.245 0.000 0.995 146 V HN 0.459 nan 8.190 nan 0.000 0.429 147 I N 5.018 125.743 120.570 0.258 0.000 2.433 147 I HA 0.584 4.752 4.170 -0.003 0.000 0.292 147 I C -1.077 175.339 176.117 0.498 0.000 1.001 147 I CA -0.572 60.913 61.300 0.310 0.000 1.119 147 I CB 2.045 40.130 38.000 0.142 0.000 1.289 147 I HN 0.529 nan 8.210 nan 0.000 0.438 148 I N 6.445 127.348 120.570 0.555 0.000 2.439 148 I HA 0.315 4.484 4.170 -0.003 0.000 0.283 148 I C -0.015 176.449 176.117 0.578 0.000 1.023 148 I CA -0.203 61.453 61.300 0.593 0.000 1.100 148 I CB 1.389 39.779 38.000 0.651 0.000 1.238 148 I HN 0.662 nan 8.210 nan 0.000 0.445 149 C N 3.063 122.569 119.300 0.344 0.000 2.668 149 C HA 1.082 5.541 4.460 -0.003 0.000 0.355 149 C C 0.485 175.521 174.990 0.077 0.000 1.277 149 C CA -0.115 58.910 59.018 0.011 0.000 1.787 149 C CB 1.055 28.408 27.740 -0.645 0.000 2.233 149 C HN 1.282 nan 8.230 nan 0.000 0.495 150 G N 0.636 109.456 108.800 0.032 0.000 2.343 150 G HA2 0.293 4.251 3.960 -0.003 0.000 0.465 150 G HA3 0.293 4.251 3.960 -0.003 0.000 0.465 150 G C -1.860 173.148 174.900 0.181 0.000 1.282 150 G CA -0.030 45.093 45.100 0.039 0.000 0.996 150 G HN 1.114 nan 8.290 nan 0.000 0.521 151 D N -0.211 120.274 120.400 0.143 0.000 2.380 151 D HA 0.558 5.196 4.640 -0.003 0.000 0.230 151 D C 0.871 177.354 176.300 0.305 0.000 1.154 151 D CA -0.703 53.443 54.000 0.243 0.000 0.859 151 D CB 0.219 41.102 40.800 0.138 0.000 1.045 151 D HN 0.195 nan 8.370 nan 0.000 0.495 152 F N 2.389 122.543 119.950 0.340 0.000 2.558 152 F HA 0.077 4.603 4.527 -0.003 0.000 0.298 152 F C 1.645 177.497 175.800 0.087 0.000 1.119 152 F CA 0.007 58.067 58.000 0.100 0.000 1.451 152 F CB -0.165 38.831 39.000 -0.008 0.000 1.091 152 F HN 0.430 nan 8.300 nan 0.000 0.563 153 N N 0.512 119.370 118.700 0.264 0.000 2.741 153 N HA -0.175 4.563 4.740 -0.003 0.000 0.250 153 N C -0.788 174.800 175.510 0.129 0.000 1.115 153 N CA 1.303 54.394 53.050 0.070 0.000 0.724 153 N CB -1.370 37.065 38.487 -0.088 0.000 1.090 153 N HN 0.198 nan 8.380 nan 0.000 0.558 154 T N -0.501 114.247 114.554 0.322 0.000 3.105 154 T HA 0.593 4.941 4.350 -0.003 0.000 0.321 154 T C -0.527 174.503 174.700 0.550 0.000 1.135 154 T CA -0.173 62.171 62.100 0.407 0.000 1.053 154 T CB 2.021 71.118 68.868 0.381 0.000 1.133 154 T HN 0.296 nan 8.240 nan 0.000 0.463 155 A N 1.530 124.723 122.820 0.621 0.000 2.301 155 A HA 0.477 4.795 4.320 -0.003 0.000 0.298 155 A C 0.820 178.807 177.584 0.673 0.000 1.185 155 A CA -0.380 52.021 52.037 0.606 0.000 0.830 155 A CB 0.133 19.390 19.000 0.428 0.000 1.112 155 A HN 1.136 nan 8.150 nan 0.000 0.508 156 H N 2.136 121.493 119.070 0.478 0.000 2.317 156 H HA 0.135 4.689 4.556 -0.003 0.000 0.304 156 H C 0.600 176.138 175.328 0.349 0.000 1.067 156 H CA 0.920 57.175 56.048 0.346 0.000 1.352 156 H CB 0.245 30.180 29.762 0.289 0.000 1.398 156 H HN 0.688 nan 8.280 nan 0.000 0.510 157 R N -0.131 120.565 120.500 0.327 0.000 2.919 157 R HA 0.138 4.476 4.340 -0.003 0.000 0.260 157 R C 1.100 177.596 176.300 0.328 0.000 1.067 157 R CA -0.501 55.722 56.100 0.205 0.000 1.003 157 R CB 1.453 31.761 30.300 0.014 0.000 1.192 157 R HN 0.291 nan 8.270 nan 0.000 0.488 158 E N 0.748 121.116 120.200 0.281 0.000 2.160 158 E HA -0.230 4.118 4.350 -0.003 0.000 0.195 158 E C 1.656 178.247 176.600 -0.015 0.000 0.991 158 E CA 1.174 57.635 56.400 0.101 0.000 0.810 158 E CB -0.059 29.717 29.700 0.127 0.000 0.742 158 E HN 0.501 nan 8.360 nan 0.000 0.466 159 I N 1.576 122.179 120.570 0.055 0.000 2.454 159 I HA -0.230 3.939 4.170 -0.003 0.000 0.254 159 I C 1.099 177.283 176.117 0.111 0.000 1.156 159 I CA 1.253 62.592 61.300 0.066 0.000 1.433 159 I CB 0.079 38.120 38.000 0.068 0.000 1.082 159 I HN -0.030 nan 8.210 nan 0.000 0.432 160 D N 1.377 121.851 120.400 0.122 0.000 2.363 160 D HA 0.081 4.719 4.640 -0.003 0.000 0.220 160 D C 0.555 176.956 176.300 0.168 0.000 0.994 160 D CA 0.661 54.773 54.000 0.187 0.000 0.890 160 D CB 0.151 41.105 40.800 0.256 0.000 0.906 160 D HN 0.422 nan 8.370 nan 0.000 0.530 161 L N -4.290 116.877 121.223 -0.093 0.000 2.424 161 L HA 0.727 5.066 4.340 -0.003 0.000 0.258 161 L C 0.722 177.308 176.870 -0.474 0.000 0.995 161 L CA -0.999 53.520 54.840 -0.536 0.000 0.821 161 L CB 1.908 43.254 42.059 -1.188 0.000 1.383 161 L HN -0.331 nan 8.230 nan 0.000 0.410 162 A N 1.587 123.993 122.820 -0.689 0.000 1.902 162 A HA 0.092 4.410 4.320 -0.003 0.000 0.217 162 A C 1.180 178.592 177.584 -0.287 0.000 1.181 162 A CA 0.947 52.788 52.037 -0.326 0.000 0.623 162 A CB -0.260 18.551 19.000 -0.313 0.000 0.818 162 A HN 0.695 nan 8.150 nan 0.000 0.443 163 R N -0.242 120.004 120.500 -0.423 0.000 3.301 163 R HA 0.205 4.543 4.340 -0.003 0.000 0.286 163 R C -2.313 173.748 176.300 -0.398 0.000 1.386 163 R CA -1.641 54.277 56.100 -0.303 0.000 1.607 163 R CB 0.379 30.566 30.300 -0.188 0.000 1.305 163 R HN 0.410 nan 8.270 nan 0.000 0.637 164 P HA -0.099 nan 4.420 nan 0.000 0.219 164 P C 0.680 177.928 177.300 -0.087 0.000 1.150 164 P CA 1.057 63.870 63.100 -0.478 0.000 0.814 164 P CB 0.491 31.997 31.700 -0.324 0.000 0.787 165 K N 0.006 120.387 120.400 -0.032 0.000 2.044 165 K HA -0.090 4.228 4.320 -0.003 0.000 0.204 165 K C 2.059 178.691 176.600 0.053 0.000 1.049 165 K CA 1.193 57.508 56.287 0.046 0.000 0.945 165 K CB -0.289 32.228 32.500 0.028 0.000 0.724 165 K HN 0.023 nan 8.250 nan 0.000 0.440 166 E N 0.920 121.130 120.200 0.018 0.000 2.204 166 E HA -0.139 4.210 4.350 -0.003 0.000 0.195 166 E C 0.813 177.462 176.600 0.081 0.000 0.990 166 E CA 1.049 57.474 56.400 0.042 0.000 0.821 166 E CB -0.131 29.586 29.700 0.029 0.000 0.750 166 E HN 0.261 nan 8.360 nan 0.000 0.477 167 N N -0.790 117.956 118.700 0.077 0.000 2.230 167 N HA 0.111 4.850 4.740 -0.003 0.000 0.202 167 N C 0.566 176.253 175.510 0.296 0.000 1.119 167 N CA 0.087 53.238 53.050 0.170 0.000 0.851 167 N CB 0.601 39.142 38.487 0.091 0.000 0.990 167 N HN -0.085 nan 8.380 nan 0.000 0.497 168 S N 0.720 116.584 115.700 0.272 0.000 2.442 168 S HA -0.082 4.386 4.470 -0.003 0.000 0.236 168 S C 1.529 176.220 174.600 0.152 0.000 1.007 168 S CA 0.896 59.248 58.200 0.253 0.000 0.965 168 S CB -0.058 63.241 63.200 0.166 0.000 0.773 168 S HN 0.363 nan 8.310 nan 0.000 0.504 169 N N 0.757 119.543 118.700 0.144 0.000 2.236 169 N HA 0.096 4.835 4.740 -0.003 0.000 0.196 169 N C -0.534 175.055 175.510 0.132 0.000 1.114 169 N CA 0.019 53.136 53.050 0.112 0.000 0.859 169 N CB 0.399 38.937 38.487 0.084 0.000 0.982 169 N HN 0.035 nan 8.380 nan 0.000 0.493 170 V N 0.799 120.828 119.914 0.192 0.000 2.465 170 V HA 0.234 4.352 4.120 -0.003 0.000 0.279 170 V C 0.588 176.818 176.094 0.227 0.000 1.045 170 V CA -0.901 61.525 62.300 0.210 0.000 0.938 170 V CB 1.248 33.244 31.823 0.288 0.000 0.986 170 V HN 0.118 nan 8.190 nan 0.000 0.467 171 S N 3.497 119.280 115.700 0.139 0.000 2.544 171 S HA 0.405 4.874 4.470 -0.003 0.000 0.290 171 S C 1.198 175.874 174.600 0.127 0.000 1.276 171 S CA 0.897 59.160 58.200 0.105 0.000 1.075 171 S CB -0.149 63.068 63.200 0.027 0.000 0.849 171 S HN 1.640 nan 8.310 nan 0.000 0.494 172 G N 3.667 112.589 108.800 0.204 0.000 2.284 172 G HA2 -0.181 3.777 3.960 -0.003 0.000 0.201 172 G HA3 -0.181 3.777 3.960 -0.003 0.000 0.201 172 G C 0.148 175.446 174.900 0.664 0.000 0.998 172 G CA 0.140 45.428 45.100 0.314 0.000 0.651 172 G HN 0.838 nan 8.290 nan 0.000 0.489 173 F N 1.832 121.993 119.950 0.352 0.000 2.944 173 F HA 0.524 5.050 4.527 -0.003 0.000 0.332 173 F C 0.628 176.522 175.800 0.158 0.000 1.215 173 F CA -0.872 57.269 58.000 0.236 0.000 1.079 173 F CB 0.196 39.271 39.000 0.125 0.000 1.272 173 F HN 0.044 nan 8.300 nan 0.000 0.509 174 L N 3.748 125.048 121.223 0.128 0.000 2.485 174 L HA 0.084 4.423 4.340 -0.003 0.000 0.275 174 L C -0.787 176.046 176.870 -0.061 0.000 1.207 174 L CA -0.966 53.892 54.840 0.031 0.000 0.855 174 L CB 0.416 42.518 42.059 0.071 0.000 1.114 174 L HN -0.018 nan 8.230 nan 0.000 0.485 175 P HA -0.171 nan 4.420 nan 0.000 0.216 175 P C 1.565 178.866 177.300 0.001 0.000 1.150 175 P CA 1.229 64.280 63.100 -0.083 0.000 0.843 175 P CB 0.048 31.716 31.700 -0.054 0.000 0.787 176 V N 0.547 120.485 119.914 0.040 0.000 2.392 176 V HA -0.220 3.898 4.120 -0.003 0.000 0.249 176 V C 2.430 178.617 176.094 0.156 0.000 1.059 176 V CA 1.908 64.261 62.300 0.089 0.000 1.051 176 V CB -1.630 30.243 31.823 0.084 0.000 0.658 176 V HN 0.162 nan 8.190 nan 0.000 0.455 177 E N 0.419 120.713 120.200 0.156 0.000 2.076 177 E HA -0.114 4.234 4.350 -0.003 0.000 0.190 177 E C 2.456 179.210 176.600 0.257 0.000 0.979 177 E CA 0.844 57.397 56.400 0.255 0.000 0.807 177 E CB -0.174 29.667 29.700 0.234 0.000 0.761 177 E HN 0.580 nan 8.360 nan 0.000 0.454 178 R N 0.851 121.446 120.500 0.159 0.000 2.115 178 R HA 0.005 4.343 4.340 -0.003 0.000 0.226 178 R C 2.354 178.764 176.300 0.184 0.000 1.100 178 R CA 0.941 57.152 56.100 0.184 0.000 0.980 178 R CB -0.262 30.047 30.300 0.015 0.000 0.875 178 R HN 0.080 nan 8.270 nan 0.000 0.445 179 A N 0.715 123.610 122.820 0.125 0.000 1.908 179 A HA -0.210 4.108 4.320 -0.003 0.000 0.218 179 A C 1.902 179.536 177.584 0.082 0.000 1.181 179 A CA 1.225 53.319 52.037 0.094 0.000 0.627 179 A CB -0.814 18.237 19.000 0.085 0.000 0.818 179 A HN 0.613 nan 8.150 nan 0.000 0.445 180 W N 0.715 122.001 121.300 -0.024 0.000 2.358 180 W HA -0.139 4.519 4.660 -0.002 0.000 0.303 180 W C 1.776 178.183 176.519 -0.186 0.000 1.208 180 W CA 1.843 59.124 57.345 -0.107 0.000 1.274 180 W CB -0.139 29.230 29.460 -0.151 0.000 1.138 180 W HN 0.294 nan 8.180 nan 0.000 0.515 181 I N 0.538 121.046 120.570 -0.103 0.000 2.226 181 I HA -0.320 3.848 4.170 -0.003 0.000 0.245 181 I C 2.092 177.982 176.117 -0.378 0.000 1.100 181 I CA 1.701 62.770 61.300 -0.385 0.000 1.374 181 I CB -0.866 36.872 38.000 -0.437 0.000 1.057 181 I HN -0.046 nan 8.210 nan 0.000 0.413 182 D N 1.242 121.588 120.400 -0.091 0.000 2.103 182 D HA -0.254 4.384 4.640 -0.003 0.000 0.190 182 D C 2.068 178.274 176.300 -0.157 0.000 0.997 182 D CA 1.518 55.519 54.000 0.001 0.000 0.833 182 D CB -0.308 40.536 40.800 0.073 0.000 0.961 182 D HN 0.305 nan 8.370 nan 0.000 0.447 183 K N -0.190 120.070 120.400 -0.232 0.000 2.032 183 K HA -0.197 4.122 4.320 -0.003 0.000 0.209 183 K C 2.230 178.621 176.600 -0.349 0.000 1.048 183 K CA 0.912 57.036 56.287 -0.273 0.000 0.927 183 K CB -0.357 31.963 32.500 -0.299 0.000 0.712 183 K HN 0.008 nan 8.250 nan 0.000 0.441 184 F N 2.184 121.628 119.950 -0.844 0.000 2.043 184 F HA -0.229 4.297 4.527 -0.002 0.000 0.297 184 F C 1.841 177.430 175.800 -0.353 0.000 1.121 184 F CA 1.584 59.067 58.000 -0.860 0.000 1.199 184 F CB -0.615 37.474 39.000 -1.518 0.000 0.968 184 F HN 0.012 nan 8.300 nan 0.000 0.478 185 I N 0.296 120.549 120.570 -0.529 0.000 2.208 185 I HA -0.316 3.852 4.170 -0.003 0.000 0.245 185 I C 2.309 178.293 176.117 -0.223 0.000 1.097 185 I CA 1.845 62.924 61.300 -0.369 0.000 1.363 185 I CB -0.705 37.183 38.000 -0.186 0.000 1.051 185 I HN 0.236 nan 8.210 nan 0.000 0.413 186 E N 0.723 120.816 120.200 -0.178 0.000 2.209 186 E HA -0.193 4.156 4.350 -0.003 0.000 0.196 186 E C 1.432 177.947 176.600 -0.142 0.000 0.993 186 E CA 0.829 57.149 56.400 -0.133 0.000 0.819 186 E CB -0.228 29.407 29.700 -0.107 0.000 0.745 186 E HN 0.539 nan 8.360 nan 0.000 0.477 187 N N -0.104 118.515 118.700 -0.135 0.000 2.515 187 N HA -0.033 4.706 4.740 -0.003 0.000 0.191 187 N C 0.430 175.720 175.510 -0.367 0.000 1.182 187 N CA 0.659 53.638 53.050 -0.119 0.000 0.879 187 N CB 0.723 39.251 38.487 0.069 0.000 0.984 187 N HN 0.200 nan 8.380 nan 0.000 0.453 188 G N 0.613 109.161 108.800 -0.420 0.000 2.226 188 G HA2 -0.203 3.755 3.960 -0.003 0.000 0.176 188 G HA3 -0.203 3.755 3.960 -0.003 0.000 0.176 188 G C -0.905 173.524 174.900 -0.784 0.000 1.042 188 G CA -0.565 44.208 45.100 -0.544 0.000 0.732 188 G HN 0.309 nan 8.290 nan 0.000 0.494 189 Y N -1.564 118.579 120.300 -0.262 0.000 2.512 189 Y HA 0.676 5.224 4.550 -0.003 0.000 0.348 189 Y C 0.222 176.039 175.900 -0.138 0.000 0.990 189 Y CA -1.376 56.569 58.100 -0.258 0.000 1.033 189 Y CB 2.445 40.511 38.460 -0.657 0.000 1.259 189 Y HN 0.164 nan 8.280 nan 0.000 0.461 190 V N 1.232 121.275 119.914 0.215 0.000 2.604 190 V HA 0.216 4.334 4.120 -0.003 0.000 0.305 190 V C -0.765 175.375 176.094 0.076 0.000 1.043 190 V CA -0.967 61.416 62.300 0.140 0.000 0.888 190 V CB 1.906 33.783 31.823 0.090 0.000 0.995 190 V HN 0.738 nan 8.190 nan 0.000 0.429 191 D N 3.208 123.528 120.400 -0.132 0.000 2.455 191 D HA 0.037 4.676 4.640 -0.003 0.000 0.234 191 D C 1.647 177.897 176.300 -0.084 0.000 1.224 191 D CA 0.534 54.239 54.000 -0.492 0.000 0.999 191 D CB 1.078 41.721 40.800 -0.261 0.000 1.072 191 D HN 0.801 nan 8.370 nan 0.000 0.514 192 T N 1.164 115.720 114.554 0.003 0.000 2.778 192 T HA -0.272 4.077 4.350 -0.003 0.000 0.269 192 T C 1.819 176.705 174.700 0.309 0.000 1.050 192 T CA 0.716 62.937 62.100 0.202 0.000 1.137 192 T CB -0.599 68.415 68.868 0.243 0.000 0.860 192 T HN 0.363 nan 8.240 nan 0.000 0.468 193 F N 2.450 122.478 119.950 0.130 0.000 2.171 193 F HA 0.098 4.623 4.527 -0.003 0.000 0.300 193 F C 2.365 178.272 175.800 0.178 0.000 1.090 193 F CA 0.845 58.941 58.000 0.160 0.000 1.293 193 F CB -0.163 38.892 39.000 0.092 0.000 1.013 193 F HN -0.044 nan 8.300 nan 0.000 0.486 194 R N 0.120 120.677 120.500 0.096 0.000 2.189 194 R HA -0.046 4.293 4.340 -0.003 0.000 0.218 194 R C 2.109 178.375 176.300 -0.057 0.000 1.074 194 R CA 0.984 57.075 56.100 -0.015 0.000 0.991 194 R CB -0.972 29.380 30.300 0.086 0.000 0.883 194 R HN 0.417 nan 8.270 nan 0.000 0.457 195 M N -1.105 118.492 119.600 -0.005 0.000 2.202 195 M HA -0.129 4.350 4.480 -0.003 0.000 0.262 195 M C 0.919 177.012 176.300 -0.346 0.000 1.063 195 M CA 1.788 56.999 55.300 -0.147 0.000 1.097 195 M CB -0.113 32.425 32.600 -0.102 0.000 1.382 195 M HN 0.006 nan 8.290 nan 0.000 0.413 196 F N -1.724 118.124 119.950 -0.172 0.000 2.727 196 F HA 0.246 4.772 4.527 -0.003 0.000 0.302 196 F C 0.696 176.342 175.800 -0.256 0.000 1.107 196 F CA -0.386 57.510 58.000 -0.173 0.000 1.277 196 F CB 0.550 39.479 39.000 -0.118 0.000 1.079 196 F HN 0.029 nan 8.300 nan 0.000 0.594 197 N N -0.191 118.349 118.700 -0.267 0.000 2.425 197 N HA 0.112 4.851 4.740 -0.003 0.000 0.289 197 N C -0.301 175.028 175.510 -0.301 0.000 1.074 197 N CA 0.172 53.003 53.050 -0.364 0.000 0.905 197 N CB 1.798 39.870 38.487 -0.692 0.000 1.586 197 N HN -0.044 nan 8.380 nan 0.000 0.490 198 S N 0.784 116.400 115.700 -0.140 0.000 2.629 198 S HA 0.234 4.703 4.470 -0.003 0.000 0.236 198 S C -0.113 174.473 174.600 -0.024 0.000 1.010 198 S CA -0.471 57.689 58.200 -0.066 0.000 0.981 198 S CB 0.243 63.413 63.200 -0.051 0.000 0.919 198 S HN 0.406 nan 8.310 nan 0.000 0.514 199 D N 4.581 124.967 120.400 -0.022 0.000 2.400 199 D HA 0.299 4.937 4.640 -0.003 0.000 0.238 199 D C -1.964 174.344 176.300 0.014 0.000 1.157 199 D CA -0.924 53.078 54.000 0.002 0.000 0.889 199 D CB 0.585 41.391 40.800 0.011 0.000 1.199 199 D HN 0.242 nan 8.370 nan 0.000 0.436 200 P HA 0.192 nan 4.420 nan 0.000 0.282 200 P C 0.449 177.666 177.300 -0.139 0.000 1.287 200 P CA -0.358 62.721 63.100 -0.034 0.000 0.792 200 P CB 0.501 32.200 31.700 -0.002 0.000 1.163 201 G N -0.823 107.789 108.800 -0.314 0.000 2.203 201 G HA2 -0.191 3.767 3.960 -0.003 0.000 0.263 201 G HA3 -0.191 3.767 3.960 -0.003 0.000 0.263 201 G C -0.010 174.375 174.900 -0.858 0.000 1.012 201 G CA -0.034 44.681 45.100 -0.641 0.000 0.749 201 G HN 0.575 nan 8.290 nan 0.000 0.512 202 Q N -0.212 119.119 119.800 -0.782 0.000 2.431 202 Q HA 0.561 4.899 4.340 -0.003 0.000 0.249 202 Q C -0.355 175.339 176.000 -0.509 0.000 1.025 202 Q CA -0.108 55.454 55.803 -0.401 0.000 0.835 202 Q CB 0.689 29.456 28.738 0.047 0.000 1.207 202 Q HN 0.624 nan 8.270 nan 0.000 0.490 203 Y N -0.645 119.602 120.300 -0.089 0.000 2.598 203 Y HA 0.374 4.923 4.550 -0.003 0.000 0.340 203 Y C 1.413 177.013 175.900 -0.501 0.000 1.038 203 Y CA -0.872 57.035 58.100 -0.322 0.000 1.100 203 Y CB 1.949 40.132 38.460 -0.463 0.000 1.281 203 Y HN 0.488 nan 8.280 nan 0.000 0.488 204 T N -4.102 110.181 114.554 -0.451 0.000 2.966 204 T HA 0.090 4.438 4.350 -0.003 0.000 0.254 204 T C -0.666 173.746 174.700 -0.480 0.000 0.961 204 T CA -0.166 61.712 62.100 -0.370 0.000 0.915 204 T CB 0.237 69.032 68.868 -0.122 0.000 1.186 204 T HN 0.589 nan 8.240 nan 0.000 0.505 205 W N 0.984 121.728 121.300 -0.926 0.000 2.819 205 W HA 0.647 5.306 4.660 -0.002 0.000 0.337 205 W C -2.302 173.720 176.519 -0.828 0.000 1.077 205 W CA -1.416 55.447 57.345 -0.803 0.000 1.226 205 W CB 1.338 30.297 29.460 -0.835 0.000 1.419 205 W HN 0.092 nan 8.180 nan 0.000 0.502 206 W N 4.669 125.211 121.300 -1.264 0.000 2.998 206 W HA 0.327 4.985 4.660 -0.003 0.000 0.335 206 W C -0.115 175.354 176.519 -1.750 0.000 1.110 206 W CA -1.240 55.381 57.345 -1.205 0.000 1.230 206 W CB 1.889 31.014 29.460 -0.559 0.000 1.405 206 W HN 0.281 nan 8.180 nan 0.000 0.493 207 S N 1.304 116.205 115.700 -1.331 0.000 2.558 207 S HA -0.014 4.455 4.470 -0.003 0.000 0.288 207 S C 0.836 175.232 174.600 -0.341 0.000 1.318 207 S CA 0.325 58.064 58.200 -0.769 0.000 1.056 207 S CB 0.446 63.486 63.200 -0.266 0.000 0.853 207 S HN 0.426 nan 8.310 nan 0.000 0.505 208 Y N 3.185 123.398 120.300 -0.146 0.000 2.220 208 Y HA -0.074 4.475 4.550 -0.003 0.000 0.291 208 Y C 2.571 178.445 175.900 -0.043 0.000 1.129 208 Y CA 1.013 59.071 58.100 -0.071 0.000 1.161 208 Y CB -0.022 38.429 38.460 -0.016 0.000 0.997 208 Y HN 0.638 nan 8.280 nan 0.000 0.522 209 R N -0.359 120.230 120.500 0.149 0.000 2.103 209 R HA -0.160 4.178 4.340 -0.003 0.000 0.242 209 R C 2.009 178.344 176.300 0.059 0.000 1.142 209 R CA 2.117 58.273 56.100 0.093 0.000 0.960 209 R CB -0.633 29.721 30.300 0.088 0.000 0.858 209 R HN 0.342 nan 8.270 nan 0.000 0.439 210 T N -2.637 111.942 114.554 0.042 0.000 3.081 210 T HA 0.194 4.542 4.350 -0.003 0.000 0.250 210 T C 0.231 174.941 174.700 0.017 0.000 1.100 210 T CA -0.288 61.829 62.100 0.028 0.000 1.038 210 T CB 0.192 69.076 68.868 0.028 0.000 0.962 210 T HN 0.053 nan 8.240 nan 0.000 0.516 211 R N 0.465 120.977 120.500 0.020 0.000 3.416 211 R HA -0.159 4.179 4.340 -0.003 0.000 0.263 211 R C 1.191 177.473 176.300 -0.030 0.000 1.053 211 R CA 0.593 56.694 56.100 0.001 0.000 0.705 211 R CB -2.280 28.018 30.300 -0.002 0.000 1.124 211 R HN 0.613 nan 8.270 nan 0.000 0.444 212 A N -0.053 122.748 122.820 -0.032 0.000 2.067 212 A HA -0.109 4.209 4.320 -0.003 0.000 0.219 212 A C 2.055 179.614 177.584 -0.041 0.000 1.158 212 A CA 1.444 53.477 52.037 -0.006 0.000 0.661 212 A CB -0.292 18.718 19.000 0.016 0.000 0.801 212 A HN 0.452 nan 8.150 nan 0.000 0.452 213 R N 0.521 120.892 120.500 -0.215 0.000 2.096 213 R HA -0.177 4.161 4.340 -0.003 0.000 0.235 213 R C 2.058 178.098 176.300 -0.434 0.000 1.127 213 R CA 1.753 57.463 56.100 -0.650 0.000 0.968 213 R CB -0.213 29.606 30.300 -0.801 0.000 0.861 213 R HN 0.815 nan 8.270 nan 0.000 0.440 214 E N -0.396 119.669 120.200 -0.225 0.000 2.152 214 E HA -0.179 4.170 4.350 -0.003 0.000 0.192 214 E C 1.766 178.324 176.600 -0.070 0.000 0.983 214 E CA 0.618 56.934 56.400 -0.139 0.000 0.818 214 E CB -0.174 29.470 29.700 -0.093 0.000 0.758 214 E HN 0.279 nan 8.360 nan 0.000 0.467 215 R N 0.588 121.065 120.500 -0.038 0.000 2.276 215 R HA -0.014 4.324 4.340 -0.003 0.000 0.203 215 R C 0.293 176.635 176.300 0.071 0.000 1.017 215 R CA 0.536 56.646 56.100 0.015 0.000 1.010 215 R CB -0.206 30.108 30.300 0.024 0.000 0.900 215 R HN 0.133 nan 8.270 nan 0.000 0.469 216 N N 0.043 118.797 118.700 0.090 0.000 2.754 216 N HA -0.144 4.594 4.740 -0.003 0.000 0.248 216 N C -1.339 174.412 175.510 0.402 0.000 1.093 216 N CA 0.496 53.730 53.050 0.305 0.000 0.699 216 N CB -1.128 37.523 38.487 0.273 0.000 1.016 216 N HN -0.051 nan 8.380 nan 0.000 0.552 217 V N 0.481 120.563 119.914 0.280 0.000 2.162 217 V HA 0.628 4.746 4.120 -0.003 0.000 0.255 217 V C 1.427 177.506 176.094 -0.025 0.000 1.304 217 V CA 0.234 62.581 62.300 0.078 0.000 1.198 217 V CB 0.461 32.312 31.823 0.047 0.000 1.333 217 V HN 0.429 nan 8.190 nan 0.000 0.493 218 G N 1.618 110.125 108.800 -0.489 0.000 3.016 218 G HA2 0.720 4.678 3.960 -0.003 0.000 0.270 218 G HA3 0.720 4.678 3.960 -0.003 0.000 0.270 218 G C -1.891 172.468 174.900 -0.902 0.000 1.352 218 G CA -0.615 44.012 45.100 -0.787 0.000 1.060 218 G HN 0.385 nan 8.290 nan 0.000 0.538 219 W N -1.310 119.582 121.300 -0.680 0.000 3.031 219 W HA 0.676 5.334 4.660 -0.003 0.000 0.337 219 W C -0.044 176.402 176.519 -0.121 0.000 1.187 219 W CA -1.158 56.014 57.345 -0.287 0.000 1.166 219 W CB 1.690 31.122 29.460 -0.046 0.000 1.437 219 W HN 0.383 nan 8.180 nan 0.000 0.551 220 R N 2.151 122.792 120.500 0.236 0.000 2.215 220 R HA 0.469 4.807 4.340 -0.003 0.000 0.336 220 R C 0.177 176.481 176.300 0.008 0.000 0.996 220 R CA -0.096 56.008 56.100 0.006 0.000 0.847 220 R CB 0.190 30.432 30.300 -0.096 0.000 1.127 220 R HN 0.707 nan 8.270 nan 0.000 0.465 221 L N 2.200 123.426 121.223 0.005 0.000 2.781 221 L HA 0.296 4.634 4.340 -0.003 0.000 0.245 221 L C -0.291 176.722 176.870 0.238 0.000 1.118 221 L CA 0.067 55.018 54.840 0.185 0.000 0.918 221 L CB 0.563 42.710 42.059 0.148 0.000 1.246 221 L HN 0.471 nan 8.230 nan 0.000 0.526 222 D N -0.111 120.266 120.400 -0.039 0.000 2.391 222 D HA 0.477 5.115 4.640 -0.003 0.000 0.245 222 D C -1.249 174.962 176.300 -0.148 0.000 1.069 222 D CA -0.124 53.934 54.000 0.097 0.000 0.831 222 D CB 2.051 42.908 40.800 0.095 0.000 1.204 222 D HN -0.152 nan 8.370 nan 0.000 0.503 223 Y N 0.264 120.710 120.300 0.245 0.000 2.545 223 Y HA 0.428 4.976 4.550 -0.003 0.000 0.348 223 Y C -0.512 175.460 175.900 0.120 0.000 1.002 223 Y CA -1.089 57.076 58.100 0.109 0.000 1.039 223 Y CB 1.695 40.132 38.460 -0.037 0.000 1.271 223 Y HN 0.231 nan 8.280 nan 0.000 0.467 224 F N 2.513 122.619 119.950 0.259 0.000 2.411 224 F HA 0.524 5.050 4.527 -0.003 0.000 0.352 224 F C -0.863 175.015 175.800 0.131 0.000 1.123 224 F CA -0.546 57.615 58.000 0.269 0.000 1.044 224 F CB 0.620 39.725 39.000 0.174 0.000 1.135 224 F HN 0.270 nan 8.300 nan 0.000 0.461 225 F N 3.259 123.516 119.950 0.512 0.000 2.480 225 F HA 0.695 5.221 4.527 -0.002 0.000 0.329 225 F C -0.188 175.836 175.800 0.374 0.000 1.091 225 F CA -1.004 57.223 58.000 0.379 0.000 0.972 225 F CB 1.867 41.089 39.000 0.370 0.000 1.150 225 F HN 0.184 nan 8.300 nan 0.000 0.467 226 V N -0.008 120.201 119.914 0.492 0.000 3.001 226 V HA 0.525 4.643 4.120 -0.003 0.000 0.314 226 V C -0.643 175.704 176.094 0.422 0.000 1.099 226 V CA -1.312 61.237 62.300 0.415 0.000 0.989 226 V CB 1.697 33.757 31.823 0.394 0.000 1.040 226 V HN 0.856 nan 8.190 nan 0.000 0.434 227 N N 1.690 120.622 118.700 0.386 0.000 2.479 227 N HA 0.050 4.788 4.740 -0.003 0.000 0.257 227 N C 0.788 176.373 175.510 0.125 0.000 1.232 227 N CA 0.203 53.357 53.050 0.174 0.000 0.920 227 N CB 1.190 39.727 38.487 0.082 0.000 1.105 227 N HN 0.950 nan 8.380 nan 0.000 0.444 228 E N 1.746 121.936 120.200 -0.016 0.000 2.110 228 E HA -0.268 4.081 4.350 -0.003 0.000 0.193 228 E C 0.698 177.332 176.600 0.055 0.000 0.988 228 E CA 1.372 57.780 56.400 0.015 0.000 0.804 228 E CB -0.269 29.397 29.700 -0.056 0.000 0.745 228 E HN 0.681 nan 8.360 nan 0.000 0.458 229 E N 0.342 120.577 120.200 0.059 0.000 2.219 229 E HA -0.163 4.185 4.350 -0.003 0.000 0.198 229 E C 1.412 178.111 176.600 0.166 0.000 0.998 229 E CA 1.297 57.752 56.400 0.092 0.000 0.818 229 E CB -0.334 29.422 29.700 0.093 0.000 0.741 229 E HN 0.380 nan 8.360 nan 0.000 0.477 230 F N 0.577 120.556 119.950 0.049 0.000 2.746 230 F HA 0.183 4.709 4.527 -0.002 0.000 0.297 230 F C 1.856 177.692 175.800 0.060 0.000 1.113 230 F CA 0.215 58.256 58.000 0.069 0.000 1.367 230 F CB 0.268 39.328 39.000 0.100 0.000 1.111 230 F HN -0.193 nan 8.300 nan 0.000 0.590 231 K N 0.443 120.930 120.400 0.145 0.000 2.173 231 K HA -0.194 4.125 4.320 -0.003 0.000 0.207 231 K C 2.228 178.823 176.600 -0.009 0.000 1.046 231 K CA 1.666 58.003 56.287 0.084 0.000 0.929 231 K CB -0.778 31.759 32.500 0.061 0.000 0.720 231 K HN 0.385 nan 8.250 nan 0.000 0.453 232 G N 1.490 110.249 108.800 -0.068 0.000 2.469 232 G HA2 -0.260 3.698 3.960 -0.003 0.000 0.220 232 G HA3 -0.260 3.698 3.960 -0.003 0.000 0.220 232 G C 1.244 176.058 174.900 -0.144 0.000 1.136 232 G CA 0.866 45.908 45.100 -0.097 0.000 0.759 232 G HN 0.289 nan 8.290 nan 0.000 0.562 233 K N 0.229 120.440 120.400 -0.315 0.000 2.432 233 K HA 0.098 4.416 4.320 -0.003 0.000 0.196 233 K C 1.020 177.514 176.600 -0.177 0.000 1.038 233 K CA -0.079 55.986 56.287 -0.370 0.000 0.986 233 K CB -0.325 31.664 32.500 -0.852 0.000 0.782 233 K HN 0.301 nan 8.250 nan 0.000 0.485 234 V N 2.361 122.243 119.914 -0.052 0.000 2.405 234 V HA 0.107 4.226 4.120 -0.003 0.000 0.264 234 V C 0.620 176.812 176.094 0.163 0.000 1.048 234 V CA -0.038 62.303 62.300 0.069 0.000 0.966 234 V CB 0.925 32.841 31.823 0.155 0.000 1.015 234 V HN -0.036 nan 8.190 nan 0.000 0.477 235 K N 4.873 125.300 120.400 0.045 0.000 2.284 235 K HA 0.352 4.670 4.320 -0.003 0.000 0.198 235 K C 0.796 177.249 176.600 -0.245 0.000 1.048 235 K CA 0.584 56.897 56.287 0.043 0.000 0.987 235 K CB 0.142 32.634 32.500 -0.013 0.000 0.800 235 K HN 0.779 nan 8.250 nan 0.000 0.486 236 R N -1.095 119.149 120.500 -0.427 0.000 2.643 236 R HA 0.402 4.741 4.340 -0.003 0.000 0.269 236 R C -1.699 174.400 176.300 -0.335 0.000 1.037 236 R CA -0.388 55.309 56.100 -0.673 0.000 0.894 236 R CB 2.015 32.071 30.300 -0.407 0.000 1.238 236 R HN -0.069 nan 8.270 nan 0.000 0.459 237 S N 3.836 119.390 115.700 -0.243 0.000 2.609 237 S HA 0.473 4.942 4.470 -0.003 0.000 0.250 237 S C -1.824 173.074 174.600 0.496 0.000 1.112 237 S CA -0.681 57.623 58.200 0.174 0.000 1.102 237 S CB 0.161 63.440 63.200 0.132 0.000 1.124 237 S HN 0.544 nan 8.310 nan 0.000 0.460 238 W N 4.032 125.419 121.300 0.145 0.000 2.992 238 W HA 0.851 5.510 4.660 -0.002 0.000 0.342 238 W C -1.790 174.814 176.519 0.142 0.000 1.176 238 W CA -1.352 56.134 57.345 0.235 0.000 1.118 238 W CB 0.729 30.254 29.460 0.109 0.000 1.457 238 W HN 0.357 nan 8.180 nan 0.000 0.573 239 I N 2.865 123.514 120.570 0.131 0.000 2.355 239 I HA 0.144 4.312 4.170 -0.003 0.000 0.288 239 I C -0.481 175.658 176.117 0.036 0.000 0.999 239 I CA -1.044 60.205 61.300 -0.086 0.000 1.163 239 I CB 1.271 39.185 38.000 -0.142 0.000 1.316 239 I HN 0.281 nan 8.210 nan 0.000 0.454 240 L N 6.181 127.353 121.223 -0.084 0.000 2.533 240 L HA 0.069 4.408 4.340 -0.003 0.000 0.239 240 L C 1.604 178.472 176.870 -0.002 0.000 1.376 240 L CA 0.404 55.259 54.840 0.025 0.000 1.240 240 L CB -0.716 41.332 42.059 -0.019 0.000 1.487 240 L HN 0.658 nan 8.230 nan 0.000 0.419 241 S N -2.082 113.665 115.700 0.078 0.000 2.607 241 S HA -0.085 4.383 4.470 -0.003 0.000 0.224 241 S C 1.315 175.925 174.600 0.017 0.000 0.969 241 S CA 0.404 58.676 58.200 0.121 0.000 0.927 241 S CB -0.273 63.066 63.200 0.231 0.000 0.772 241 S HN 0.678 nan 8.310 nan 0.000 0.533 242 D N 1.727 122.132 120.400 0.008 0.000 2.346 242 D HA -0.024 4.614 4.640 -0.003 0.000 0.206 242 D C 0.898 177.171 176.300 -0.046 0.000 1.001 242 D CA 0.176 54.167 54.000 -0.014 0.000 0.871 242 D CB -0.305 40.514 40.800 0.031 0.000 0.943 242 D HN 0.431 nan 8.370 nan 0.000 0.518 243 V N 0.628 120.482 119.914 -0.099 0.000 2.432 243 V HA 0.371 4.490 4.120 -0.003 0.000 0.271 243 V C 0.014 176.011 176.094 -0.162 0.000 1.046 243 V CA -0.777 61.412 62.300 -0.185 0.000 0.945 243 V CB 0.809 32.382 31.823 -0.417 0.000 0.992 243 V HN -0.079 nan 8.190 nan 0.000 0.471 244 M N 4.794 124.370 119.600 -0.039 0.000 2.363 244 M HA 0.712 5.190 4.480 -0.003 0.000 0.280 244 M C 1.307 177.735 176.300 0.213 0.000 1.182 244 M CA 0.147 55.483 55.300 0.061 0.000 0.974 244 M CB 0.569 33.188 32.600 0.032 0.000 1.452 244 M HN 1.121 nan 8.290 nan 0.000 0.507 245 G N -0.135 108.799 108.800 0.223 0.000 2.260 245 G HA2 -0.122 3.836 3.960 -0.003 0.000 0.179 245 G HA3 -0.122 3.836 3.960 -0.003 0.000 0.179 245 G C 0.054 175.062 174.900 0.180 0.000 1.002 245 G CA 0.250 45.477 45.100 0.212 0.000 0.677 245 G HN 0.929 nan 8.290 nan 0.000 0.486 246 S N -0.414 115.445 115.700 0.265 0.000 2.596 246 S HA 0.513 4.981 4.470 -0.003 0.000 0.270 246 S C 0.551 175.269 174.600 0.196 0.000 1.155 246 S CA 0.722 59.052 58.200 0.216 0.000 0.827 246 S CB 1.390 64.630 63.200 0.066 0.000 1.130 246 S HN 0.370 nan 8.310 nan 0.000 0.467 247 D N 0.581 120.997 120.400 0.026 0.000 2.312 247 D HA -0.009 4.629 4.640 -0.003 0.000 0.211 247 D C 0.400 176.722 176.300 0.038 0.000 0.964 247 D CA 0.996 54.791 54.000 -0.342 0.000 0.877 247 D CB -0.476 39.892 40.800 -0.720 0.000 0.924 247 D HN 0.614 nan 8.370 nan 0.000 0.515 248 H N -0.349 118.901 119.070 0.300 0.000 2.525 248 H HA 0.421 4.975 4.556 -0.003 0.000 0.340 248 H C 0.320 175.980 175.328 0.552 0.000 1.168 248 H CA -0.884 55.414 56.048 0.417 0.000 1.247 248 H CB 1.844 31.823 29.762 0.361 0.000 1.568 248 H HN 0.203 nan 8.280 nan 0.000 0.536 249 C N 1.205 120.831 119.300 0.543 0.000 2.401 249 C HA 0.574 5.032 4.460 -0.003 0.000 0.356 249 C C -2.434 172.461 174.990 -0.159 0.000 1.192 249 C CA -2.356 56.772 59.018 0.184 0.000 2.028 249 C CB 1.852 29.715 27.740 0.205 0.000 2.344 249 C HN 0.528 nan 8.230 nan 0.000 0.525 250 P HA 0.440 nan 4.420 nan 0.000 0.277 250 P C -0.657 176.484 177.300 -0.265 0.000 1.240 250 P CA 0.052 62.812 63.100 -0.568 0.000 0.798 250 P CB 0.742 31.930 31.700 -0.854 0.000 0.979 251 I N -1.735 118.747 120.570 -0.145 0.000 2.797 251 I HA 0.906 5.074 4.170 -0.003 0.000 0.307 251 I C -0.153 175.875 176.117 -0.149 0.000 1.033 251 I CA -1.151 60.046 61.300 -0.173 0.000 1.071 251 I CB 2.365 40.329 38.000 -0.061 0.000 1.255 251 I HN 0.321 nan 8.210 nan 0.000 0.445 252 G N 3.487 111.948 108.800 -0.565 0.000 2.571 252 G HA2 0.685 4.644 3.960 -0.003 0.000 0.304 252 G HA3 0.685 4.644 3.960 -0.003 0.000 0.304 252 G C -2.008 172.348 174.900 -0.907 0.000 1.314 252 G CA -0.630 43.809 45.100 -1.102 0.000 0.975 252 G HN 0.629 nan 8.290 nan 0.000 0.485 253 L N 0.412 121.193 121.223 -0.737 0.000 2.436 253 L HA 0.661 5.000 4.340 -0.003 0.000 0.268 253 L C -0.627 176.181 176.870 -0.103 0.000 0.974 253 L CA -0.496 54.000 54.840 -0.574 0.000 0.826 253 L CB 2.306 43.468 42.059 -1.495 0.000 1.291 253 L HN 0.580 nan 8.230 nan 0.000 0.406 254 E N 4.846 125.079 120.200 0.056 0.000 2.187 254 E HA 0.605 4.953 4.350 -0.003 0.000 0.268 254 E C -1.177 175.407 176.600 -0.027 0.000 0.896 254 E CA -0.610 55.814 56.400 0.040 0.000 0.766 254 E CB 2.165 31.884 29.700 0.031 0.000 1.142 254 E HN 0.606 nan 8.360 nan 0.000 0.408 255 I N -0.768 119.793 120.570 -0.015 0.000 2.846 255 I HA 0.588 4.756 4.170 -0.003 0.000 0.307 255 I C -0.155 175.958 176.117 -0.007 0.000 1.053 255 I CA -0.786 60.504 61.300 -0.016 0.000 1.050 255 I CB 1.615 39.620 38.000 0.008 0.000 1.239 255 I HN 0.555 nan 8.210 nan 0.000 0.439 256 E N 0.000 120.176 120.200 -0.041 0.000 2.725 256 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 256 E CA 0.000 56.381 56.400 -0.031 0.000 0.976 256 E CB 0.000 29.707 29.700 0.012 0.000 0.812 256 E HN 0.000 nan 8.360 nan 0.000 0.440