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 3g00_1_B DATA FIRST_RESID 3 DATA SEQUENCE VLKIISWNVN GLRAVHRKGF LKWFMEEKPD ILCLQEIKAA PEQLPRKLRH DATA SEQUENCE VEGYRSFFTP AERKGYSGVA MYTKVPPSSL REGFGVERFD TEGRIQIADF DATA SEQUENCE DDFLLYNIYF PNGKMSEERL KYKLEFYDAF LEDVNRERDS GRNVIICGNF DATA SEQUENCE NTAHREIDLA RPKENSNVSG FLPVERAWID KFIENGYVDT FRMFNSDPGQ DATA SEQUENCE YTWWSYRTRA RERNVGWRLD YFFVNEEFKG KVKRSWILSD VMGSDHCPIG DATA SEQUENCE LEIEL 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 0.000 176.125 176.094 0.051 0.000 1.182 3 V CA 0.000 62.319 62.300 0.031 0.000 1.235 3 V CB 0.000 31.824 31.823 0.002 0.000 1.184 4 L N 5.570 126.834 121.223 0.068 0.000 2.313 4 L HA 0.649 4.989 4.340 -0.001 0.000 0.283 4 L C -0.128 176.788 176.870 0.076 0.000 1.013 4 L CA -0.429 54.464 54.840 0.089 0.000 0.816 4 L CB 1.276 43.421 42.059 0.142 0.000 1.236 4 L HN 0.725 nan 8.230 nan 0.000 0.419 5 K N 6.191 126.652 120.400 0.101 0.000 2.211 5 K HA 0.534 4.853 4.320 -0.001 0.000 0.275 5 K C -1.253 175.429 176.600 0.137 0.000 1.024 5 K CA -0.475 55.893 56.287 0.135 0.000 0.887 5 K CB 0.880 33.491 32.500 0.184 0.000 1.084 5 K HN 0.586 nan 8.250 nan 0.000 0.463 6 I N 5.693 126.317 120.570 0.089 0.000 2.465 6 I HA 0.360 4.529 4.170 -0.001 0.000 0.291 6 I C -0.405 175.836 176.117 0.208 0.000 1.014 6 I CA -1.038 60.362 61.300 0.167 0.000 1.093 6 I CB 1.653 39.764 38.000 0.186 0.000 1.267 6 I HN 0.419 nan 8.210 nan 0.000 0.431 7 I N 3.867 124.616 120.570 0.297 0.000 2.530 7 I HA 0.375 4.544 4.170 -0.001 0.000 0.297 7 I C -0.046 176.284 176.117 0.356 0.000 1.011 7 I CA -0.410 61.067 61.300 0.294 0.000 1.107 7 I CB 1.925 40.088 38.000 0.271 0.000 1.285 7 I HN 0.485 nan 8.210 nan 0.000 0.436 8 S N 5.526 121.399 115.700 0.287 0.000 2.502 8 S HA 0.680 5.150 4.470 -0.001 0.000 0.304 8 S C -1.921 172.812 174.600 0.221 0.000 1.097 8 S CA -0.343 57.950 58.200 0.155 0.000 1.045 8 S CB 1.188 64.308 63.200 -0.134 0.000 1.019 8 S HN 0.501 nan 8.310 nan 0.000 0.481 9 W N 4.662 125.949 121.300 -0.020 0.000 3.132 9 W HA 0.402 5.061 4.660 -0.001 0.000 0.337 9 W C -1.264 175.163 176.519 -0.154 0.000 1.082 9 W CA -1.230 56.073 57.345 -0.071 0.000 1.242 9 W CB 0.596 30.012 29.460 -0.074 0.000 1.354 9 W HN 0.737 nan 8.180 nan 0.000 0.461 10 N N 3.565 122.255 118.700 -0.017 0.000 2.448 10 N HA 0.201 4.940 4.740 -0.001 0.000 0.250 10 N C 1.041 176.223 175.510 -0.546 0.000 1.136 10 N CA 0.090 52.878 53.050 -0.436 0.000 0.953 10 N CB 0.953 38.939 38.487 -0.835 0.000 1.251 10 N HN 0.293 nan 8.380 nan 0.000 0.502 11 V N 1.108 120.584 119.914 -0.729 0.000 3.306 11 V HA 0.094 4.213 4.120 -0.001 0.000 0.264 11 V C 0.839 176.629 176.094 -0.507 0.000 1.149 11 V CA 0.361 62.082 62.300 -0.965 0.000 1.143 11 V CB -1.183 30.020 31.823 -1.033 0.000 0.767 11 V HN 0.893 nan 8.190 nan 0.000 0.476 12 N N 1.358 119.837 118.700 -0.368 0.000 2.714 12 N HA -0.020 4.720 4.740 -0.001 0.000 0.253 12 N C 0.238 175.643 175.510 -0.174 0.000 1.024 12 N CA 1.440 54.377 53.050 -0.188 0.000 0.726 12 N CB -1.441 37.056 38.487 0.017 0.000 0.908 12 N HN 2.050 nan 8.380 nan 0.000 0.542 13 G N -0.138 108.519 108.800 -0.238 0.000 3.017 13 G HA2 -0.065 3.894 3.960 -0.001 0.000 0.680 13 G HA3 -0.065 3.894 3.960 -0.001 0.000 0.680 13 G C 0.467 175.214 174.900 -0.255 0.000 1.179 13 G CA -0.093 44.888 45.100 -0.198 0.000 1.142 13 G HN 0.653 nan 8.290 nan 0.000 0.489 14 L N 2.565 123.625 121.223 -0.272 0.000 2.056 14 L HA 0.126 4.465 4.340 -0.001 0.000 0.207 14 L C 2.779 179.519 176.870 -0.217 0.000 1.078 14 L CA 2.514 57.154 54.840 -0.334 0.000 0.749 14 L CB -0.469 41.421 42.059 -0.282 0.000 0.901 14 L HN 0.660 nan 8.230 nan 0.000 0.433 15 R N -0.609 119.811 120.500 -0.132 0.000 2.091 15 R HA -0.145 4.194 4.340 -0.001 0.000 0.238 15 R C 2.262 178.566 176.300 0.005 0.000 1.136 15 R CA 1.386 57.467 56.100 -0.033 0.000 0.959 15 R CB -0.696 29.583 30.300 -0.035 0.000 0.856 15 R HN 0.525 nan 8.270 nan 0.000 0.437 16 A N 0.943 123.730 122.820 -0.055 0.000 1.877 16 A HA -0.154 4.166 4.320 -0.001 0.000 0.216 16 A C 2.391 179.955 177.584 -0.034 0.000 1.186 16 A CA 1.906 53.916 52.037 -0.044 0.000 0.620 16 A CB -0.826 18.135 19.000 -0.064 0.000 0.822 16 A HN 0.261 nan 8.150 nan 0.000 0.443 17 V N -2.551 117.300 119.914 -0.105 0.000 2.515 17 V HA -0.272 3.847 4.120 -0.001 0.000 0.250 17 V C 2.288 178.460 176.094 0.130 0.000 1.058 17 V CA 2.442 64.705 62.300 -0.062 0.000 1.064 17 V CB -1.460 30.182 31.823 -0.301 0.000 0.675 17 V HN 0.752 nan 8.190 nan 0.000 0.461 18 H N 1.176 120.253 119.070 0.012 0.000 2.319 18 H HA -0.152 4.403 4.556 -0.001 0.000 0.299 18 H C 2.533 177.933 175.328 0.119 0.000 1.092 18 H CA 2.267 58.396 56.048 0.136 0.000 1.302 18 H CB 0.118 29.922 29.762 0.070 0.000 1.373 18 H HN 0.364 nan 8.280 nan 0.000 0.497 19 R N 0.366 120.860 120.500 -0.010 0.000 2.152 19 R HA -0.070 4.269 4.340 -0.001 0.000 0.232 19 R C 2.022 178.306 176.300 -0.027 0.000 1.117 19 R CA 1.168 57.224 56.100 -0.075 0.000 0.981 19 R CB 0.085 30.370 30.300 -0.023 0.000 0.870 19 R HN 0.366 nan 8.270 nan 0.000 0.451 20 K N -0.895 119.526 120.400 0.036 0.000 2.404 20 K HA 0.109 4.428 4.320 -0.001 0.000 0.194 20 K C 0.581 177.251 176.600 0.116 0.000 1.023 20 K CA 0.533 56.862 56.287 0.069 0.000 1.094 20 K CB 1.089 33.639 32.500 0.084 0.000 0.841 20 K HN 0.316 nan 8.250 nan 0.000 0.523 21 G N 1.316 110.200 108.800 0.140 0.000 2.151 21 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.156 21 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.156 21 G C 0.360 175.458 174.900 0.331 0.000 1.017 21 G CA -0.179 45.034 45.100 0.188 0.000 0.686 21 G HN 0.289 nan 8.290 nan 0.000 0.503 22 F N 0.794 120.893 119.950 0.250 0.000 2.087 22 F HA -0.118 4.408 4.527 -0.001 0.000 0.299 22 F C 2.356 178.444 175.800 0.480 0.000 1.100 22 F CA 2.533 60.760 58.000 0.379 0.000 1.226 22 F CB -0.211 38.946 39.000 0.262 0.000 0.983 22 F HN 0.235 nan 8.300 nan 0.000 0.479 23 L N -0.003 121.385 121.223 0.275 0.000 2.141 23 L HA -0.196 4.143 4.340 -0.001 0.000 0.209 23 L C 2.570 179.480 176.870 0.067 0.000 1.094 23 L CA 1.599 56.510 54.840 0.118 0.000 0.763 23 L CB -0.773 41.431 42.059 0.242 0.000 0.908 23 L HN 0.160 nan 8.230 nan 0.000 0.437 24 K N -0.073 120.404 120.400 0.128 0.000 2.002 24 K HA -0.272 4.048 4.320 -0.001 0.000 0.209 24 K C 2.143 178.804 176.600 0.101 0.000 1.048 24 K CA 1.990 58.336 56.287 0.098 0.000 0.930 24 K CB -0.384 32.188 32.500 0.121 0.000 0.714 24 K HN 0.277 nan 8.250 nan 0.000 0.438 25 W N 0.968 122.283 121.300 0.025 0.000 2.335 25 W HA -0.244 4.415 4.660 -0.001 0.000 0.311 25 W C 1.719 178.254 176.519 0.026 0.000 1.213 25 W CA 1.752 59.114 57.345 0.029 0.000 1.274 25 W CB -0.652 28.854 29.460 0.076 0.000 1.148 25 W HN 0.151 nan 8.180 nan 0.000 0.498 26 F N 0.232 119.897 119.950 -0.475 0.000 2.095 26 F HA -0.332 4.194 4.527 -0.001 0.000 0.298 26 F C 2.061 177.527 175.800 -0.556 0.000 1.104 26 F CA 1.516 59.028 58.000 -0.813 0.000 1.232 26 F CB -0.252 38.261 39.000 -0.812 0.000 0.987 26 F HN -0.119 nan 8.300 nan 0.000 0.475 27 M N 0.493 119.927 119.600 -0.276 0.000 2.374 27 M HA -0.141 4.338 4.480 -0.001 0.000 0.264 27 M C 1.675 177.865 176.300 -0.183 0.000 1.067 27 M CA 1.248 56.396 55.300 -0.253 0.000 1.103 27 M CB -0.722 31.770 32.600 -0.181 0.000 1.402 27 M HN 0.118 nan 8.290 nan 0.000 0.444 28 E N -0.086 119.995 120.200 -0.197 0.000 2.076 28 E HA -0.165 4.184 4.350 -0.001 0.000 0.190 28 E C 1.892 178.373 176.600 -0.198 0.000 0.979 28 E CA 1.229 57.535 56.400 -0.157 0.000 0.807 28 E CB -0.001 29.640 29.700 -0.098 0.000 0.761 28 E HN 0.361 nan 8.360 nan 0.000 0.454 29 E N 1.070 121.040 120.200 -0.383 0.000 2.158 29 E HA -0.048 4.301 4.350 -0.001 0.000 0.191 29 E C -0.233 176.280 176.600 -0.145 0.000 0.982 29 E CA 0.701 56.897 56.400 -0.340 0.000 0.823 29 E CB -0.024 29.216 29.700 -0.767 0.000 0.766 29 E HN 0.204 nan 8.360 nan 0.000 0.468 30 K N 0.551 120.884 120.400 -0.111 0.000 3.257 30 K HA -0.151 4.169 4.320 -0.001 0.000 0.270 30 K C -2.343 174.342 176.600 0.142 0.000 0.984 30 K CA 0.577 56.885 56.287 0.035 0.000 0.739 30 K CB -1.684 30.816 32.500 -0.002 0.000 1.351 30 K HN 0.338 nan 8.250 nan 0.000 0.463 31 P HA 0.048 nan 4.420 nan 0.000 0.274 31 P C 0.190 177.706 177.300 0.360 0.000 1.231 31 P CA -0.156 63.097 63.100 0.256 0.000 0.790 31 P CB 0.693 32.536 31.700 0.238 0.000 0.951 32 D N 0.768 121.320 120.400 0.253 0.000 2.149 32 D HA 0.017 4.656 4.640 -0.001 0.000 0.201 32 D C 0.732 177.223 176.300 0.318 0.000 0.972 32 D CA 1.500 55.637 54.000 0.229 0.000 0.835 32 D CB 0.317 41.195 40.800 0.130 0.000 0.966 32 D HN 0.385 nan 8.370 nan 0.000 0.476 33 I N 0.788 121.536 120.570 0.297 0.000 2.569 33 I HA 0.243 4.412 4.170 -0.001 0.000 0.290 33 I C -1.258 175.051 176.117 0.320 0.000 1.088 33 I CA -0.980 60.507 61.300 0.311 0.000 1.047 33 I CB 2.893 40.993 38.000 0.166 0.000 1.237 33 I HN -0.222 nan 8.210 nan 0.000 0.421 34 L N 6.598 128.021 121.223 0.333 0.000 2.349 34 L HA 0.602 4.942 4.340 -0.001 0.000 0.278 34 L C -1.028 176.013 176.870 0.285 0.000 0.996 34 L CA -0.060 54.933 54.840 0.254 0.000 0.825 34 L CB 1.283 43.346 42.059 0.006 0.000 1.243 34 L HN 0.673 nan 8.230 nan 0.000 0.412 35 C N 5.713 125.169 119.300 0.260 0.000 2.329 35 C HA 0.697 5.157 4.460 -0.001 0.000 0.329 35 C C -0.114 174.969 174.990 0.154 0.000 1.275 35 C CA -0.944 58.192 59.018 0.198 0.000 1.726 35 C CB 0.533 28.381 27.740 0.180 0.000 2.291 35 C HN 0.705 nan 8.230 nan 0.000 0.514 36 L N 3.128 124.401 121.223 0.084 0.000 2.362 36 L HA 0.609 4.948 4.340 -0.001 0.000 0.271 36 L C -0.674 176.125 176.870 -0.119 0.000 1.002 36 L CA -0.480 54.352 54.840 -0.012 0.000 0.818 36 L CB 1.648 43.687 42.059 -0.034 0.000 1.298 36 L HN 0.600 nan 8.230 nan 0.000 0.420 37 Q N 0.669 120.320 119.800 -0.249 0.000 2.387 37 Q HA 0.396 4.735 4.340 -0.001 0.000 0.273 37 Q C -0.805 174.796 176.000 -0.665 0.000 1.089 37 Q CA -0.818 54.725 55.803 -0.433 0.000 0.824 37 Q CB 1.903 30.370 28.738 -0.452 0.000 1.367 37 Q HN 0.512 nan 8.270 nan 0.000 0.443 38 E N 1.098 120.768 120.200 -0.883 0.000 2.257 38 E HA -0.219 4.130 4.350 -0.001 0.000 0.217 38 E C 0.019 176.355 176.600 -0.441 0.000 1.248 38 E CA 0.325 56.254 56.400 -0.784 0.000 0.691 38 E CB -0.811 28.336 29.700 -0.921 0.000 1.185 38 E HN 0.763 nan 8.360 nan 0.000 0.377 39 I N -1.838 118.540 120.570 -0.320 0.000 2.761 39 I HA 0.001 4.170 4.170 -0.001 0.000 0.261 39 I C 0.884 176.886 176.117 -0.191 0.000 1.198 39 I CA 0.750 61.908 61.300 -0.237 0.000 1.482 39 I CB -0.118 37.800 38.000 -0.137 0.000 1.100 39 I HN 0.181 nan 8.210 nan 0.000 0.445 40 K N 1.441 121.736 120.400 -0.174 0.000 3.077 40 K HA -0.126 4.194 4.320 -0.001 0.000 0.264 40 K C -0.200 176.346 176.600 -0.091 0.000 1.008 40 K CA 0.399 56.614 56.287 -0.120 0.000 0.740 40 K CB -1.773 30.661 32.500 -0.110 0.000 1.273 40 K HN 0.748 nan 8.250 nan 0.000 0.477 41 A N -0.655 122.111 122.820 -0.091 0.000 2.605 41 A HA 0.773 5.093 4.320 -0.001 0.000 0.294 41 A C -1.245 176.282 177.584 -0.096 0.000 1.062 41 A CA -0.215 51.763 52.037 -0.099 0.000 0.682 41 A CB 1.514 20.430 19.000 -0.139 0.000 1.278 41 A HN 0.379 nan 8.150 nan 0.000 0.410 42 A N 1.874 124.632 122.820 -0.104 0.000 2.294 42 A HA 0.856 5.175 4.320 -0.001 0.000 0.330 42 A C -1.698 175.757 177.584 -0.214 0.000 1.133 42 A CA -1.790 50.180 52.037 -0.111 0.000 0.836 42 A CB 0.391 19.351 19.000 -0.066 0.000 1.190 42 A HN 0.495 nan 8.150 nan 0.000 0.492 43 P HA -0.204 nan 4.420 nan 0.000 0.217 43 P C 0.926 178.040 177.300 -0.310 0.000 1.148 43 P CA 1.550 64.367 63.100 -0.473 0.000 0.828 43 P CB 0.072 31.566 31.700 -0.343 0.000 0.783 44 E N 0.351 120.443 120.200 -0.180 0.000 2.516 44 E HA -0.156 4.193 4.350 -0.001 0.000 0.199 44 E C 1.213 177.744 176.600 -0.114 0.000 1.069 44 E CA 0.764 57.091 56.400 -0.122 0.000 0.876 44 E CB -0.586 29.070 29.700 -0.074 0.000 0.843 44 E HN 0.418 nan 8.360 nan 0.000 0.530 45 Q N 0.480 120.196 119.800 -0.141 0.000 2.282 45 Q HA 0.306 4.646 4.340 -0.001 0.000 0.206 45 Q C 0.275 176.191 176.000 -0.139 0.000 0.878 45 Q CA -0.106 55.628 55.803 -0.115 0.000 0.944 45 Q CB 0.708 29.386 28.738 -0.100 0.000 1.100 45 Q HN 0.218 nan 8.270 nan 0.000 0.509 46 L N 2.144 123.243 121.223 -0.207 0.000 2.334 46 L HA 0.394 4.733 4.340 -0.001 0.000 0.277 46 L C -2.165 174.601 176.870 -0.172 0.000 1.075 46 L CA -2.311 52.389 54.840 -0.234 0.000 0.804 46 L CB 0.411 42.237 42.059 -0.388 0.000 1.174 46 L HN -0.159 nan 8.230 nan 0.000 0.438 47 P HA 0.096 nan 4.420 nan 0.000 0.269 47 P C 0.235 177.493 177.300 -0.070 0.000 1.217 47 P CA -0.174 62.882 63.100 -0.074 0.000 0.783 47 P CB 0.578 32.250 31.700 -0.047 0.000 0.898 48 R N 1.290 121.801 120.500 0.018 0.000 2.091 48 R HA -0.166 4.173 4.340 -0.001 0.000 0.238 48 R C 1.690 178.069 176.300 0.131 0.000 1.136 48 R CA 1.644 57.808 56.100 0.107 0.000 0.959 48 R CB -0.354 30.057 30.300 0.184 0.000 0.856 48 R HN 0.472 nan 8.270 nan 0.000 0.437 49 K N 0.015 120.484 120.400 0.115 0.000 2.442 49 K HA -0.087 4.232 4.320 -0.001 0.000 0.198 49 K C 1.399 178.076 176.600 0.128 0.000 1.042 49 K CA 0.463 56.841 56.287 0.152 0.000 0.958 49 K CB 0.129 32.741 32.500 0.188 0.000 0.766 49 K HN 0.013 nan 8.250 nan 0.000 0.474 50 L N 0.190 121.419 121.223 0.010 0.000 2.298 50 L HA 0.071 4.410 4.340 -0.001 0.000 0.209 50 L C 1.697 178.719 176.870 0.252 0.000 1.084 50 L CA 1.306 56.188 54.840 0.069 0.000 0.816 50 L CB 0.024 41.965 42.059 -0.196 0.000 0.967 50 L HN -0.045 nan 8.230 nan 0.000 0.460 51 R N -1.427 119.082 120.500 0.016 0.000 2.161 51 R HA 0.064 4.403 4.340 -0.001 0.000 0.213 51 R C -0.106 176.110 176.300 -0.139 0.000 1.055 51 R CA 0.474 56.529 56.100 -0.076 0.000 0.996 51 R CB 0.058 30.086 30.300 -0.453 0.000 0.901 51 R HN 0.333 nan 8.270 nan 0.000 0.456 52 H N 0.297 119.508 119.070 0.235 0.000 2.736 52 H HA 0.263 4.818 4.556 -0.001 0.000 0.271 52 H C -0.937 174.518 175.328 0.210 0.000 1.184 52 H CA -0.482 55.684 56.048 0.198 0.000 1.378 52 H CB 1.030 30.863 29.762 0.119 0.000 1.428 52 H HN -0.176 nan 8.280 nan 0.000 0.500 53 V N 2.476 122.606 119.914 0.360 0.000 2.435 53 V HA 0.043 4.163 4.120 -0.001 0.000 0.290 53 V C 0.884 177.124 176.094 0.244 0.000 1.030 53 V CA -0.882 61.567 62.300 0.249 0.000 0.881 53 V CB 2.196 34.123 31.823 0.173 0.000 0.983 53 V HN 0.594 nan 8.190 nan 0.000 0.445 54 E N 2.925 123.209 120.200 0.140 0.000 2.585 54 E HA 0.134 4.484 4.350 -0.001 0.000 0.252 54 E C 1.247 177.901 176.600 0.089 0.000 0.981 54 E CA 1.260 57.719 56.400 0.097 0.000 0.943 54 E CB 0.635 30.356 29.700 0.035 0.000 0.923 54 E HN 1.115 nan 8.360 nan 0.000 0.486 55 G N 3.818 112.638 108.800 0.033 0.000 2.159 55 G HA2 -0.295 3.664 3.960 -0.001 0.000 0.256 55 G HA3 -0.295 3.664 3.960 -0.001 0.000 0.256 55 G C -0.374 174.375 174.900 -0.252 0.000 0.977 55 G CA 0.269 45.292 45.100 -0.128 0.000 0.652 55 G HN 0.500 nan 8.290 nan 0.000 0.531 56 Y N -0.025 120.337 120.300 0.103 0.000 2.462 56 Y HA 0.671 5.220 4.550 -0.001 0.000 0.346 56 Y C 0.822 176.833 175.900 0.185 0.000 0.976 56 Y CA -1.151 57.067 58.100 0.197 0.000 1.044 56 Y CB 1.278 39.936 38.460 0.330 0.000 1.230 56 Y HN 0.031 nan 8.280 nan 0.000 0.455 57 R N 1.602 122.287 120.500 0.308 0.000 2.357 57 R HA 0.494 4.834 4.340 -0.001 0.000 0.296 57 R C -0.453 175.824 176.300 -0.038 0.000 1.052 57 R CA -0.425 55.729 56.100 0.090 0.000 0.988 57 R CB 1.191 31.531 30.300 0.066 0.000 1.025 57 R HN 0.789 nan 8.270 nan 0.000 0.469 58 S N 2.081 117.559 115.700 -0.370 0.000 2.537 58 S HA 0.685 5.155 4.470 -0.001 0.000 0.301 58 S C -0.693 173.256 174.600 -1.085 0.000 1.092 58 S CA -0.783 56.994 58.200 -0.706 0.000 1.048 58 S CB 1.153 63.935 63.200 -0.696 0.000 1.053 58 S HN 0.415 nan 8.310 nan 0.000 0.501 59 F N 0.998 120.480 119.950 -0.780 0.000 2.557 59 F HA 0.575 5.102 4.527 -0.001 0.000 0.316 59 F C -1.107 174.215 175.800 -0.796 0.000 1.141 59 F CA -0.830 56.857 58.000 -0.522 0.000 0.922 59 F CB 1.588 40.433 39.000 -0.258 0.000 1.194 59 F HN 0.543 nan 8.300 nan 0.000 0.443 60 F N 1.006 120.962 119.950 0.009 0.000 2.482 60 F HA 0.572 5.098 4.527 -0.001 0.000 0.331 60 F C 0.068 175.863 175.800 -0.009 0.000 1.115 60 F CA -0.830 57.145 58.000 -0.040 0.000 0.955 60 F CB 2.318 41.264 39.000 -0.090 0.000 1.136 60 F HN 0.212 nan 8.300 nan 0.000 0.452 61 T N 4.458 119.087 114.554 0.124 0.000 3.150 61 T HA 0.295 4.645 4.350 -0.001 0.000 0.383 61 T C -2.719 172.009 174.700 0.047 0.000 1.313 61 T CA -1.370 60.766 62.100 0.061 0.000 1.235 61 T CB 0.687 69.561 68.868 0.009 0.000 1.088 61 T HN 0.186 nan 8.240 nan 0.000 0.556 62 P HA 0.515 nan 4.420 nan 0.000 0.276 62 P C -0.318 176.999 177.300 0.029 0.000 1.252 62 P CA -0.549 62.568 63.100 0.028 0.000 0.802 62 P CB 0.775 32.485 31.700 0.017 0.000 1.035 63 A N 1.243 124.087 122.820 0.040 0.000 2.346 63 A HA 0.103 4.422 4.320 -0.001 0.000 0.252 63 A C 1.439 179.057 177.584 0.057 0.000 1.089 63 A CA -0.178 51.905 52.037 0.077 0.000 0.797 63 A CB -0.385 18.721 19.000 0.177 0.000 1.047 63 A HN 0.611 nan 8.150 nan 0.000 0.494 64 E N -0.195 120.033 120.200 0.048 0.000 2.106 64 E HA -0.141 4.209 4.350 -0.001 0.000 0.192 64 E C 0.902 177.512 176.600 0.016 0.000 0.984 64 E CA 0.850 57.262 56.400 0.019 0.000 0.806 64 E CB -0.017 29.684 29.700 0.002 0.000 0.750 64 E HN 0.587 nan 8.360 nan 0.000 0.458 65 R N 2.445 122.964 120.500 0.032 0.000 2.316 65 R HA 0.027 4.366 4.340 -0.001 0.000 0.314 65 R C -0.200 176.134 176.300 0.058 0.000 1.069 65 R CA -0.173 55.935 56.100 0.013 0.000 0.959 65 R CB 0.540 30.800 30.300 -0.067 0.000 0.987 65 R HN -0.228 nan 8.270 nan 0.000 0.446 66 K N 3.582 123.995 120.400 0.022 0.000 2.484 66 K HA 0.003 4.322 4.320 -0.001 0.000 0.280 66 K C 0.408 177.034 176.600 0.044 0.000 1.013 66 K CA 1.357 57.656 56.287 0.020 0.000 1.029 66 K CB 0.147 32.645 32.500 -0.003 0.000 0.902 66 K HN 0.934 nan 8.250 nan 0.000 0.481 67 G N 2.982 111.802 108.800 0.033 0.000 2.168 67 G HA2 -0.317 3.642 3.960 -0.001 0.000 0.257 67 G HA3 -0.317 3.642 3.960 -0.001 0.000 0.257 67 G C -0.687 174.261 174.900 0.080 0.000 0.997 67 G CA 0.739 45.856 45.100 0.028 0.000 0.708 67 G HN 0.689 nan 8.290 nan 0.000 0.520 68 Y N 0.361 120.641 120.300 -0.034 0.000 2.409 68 Y HA 0.581 5.130 4.550 -0.001 0.000 0.343 68 Y C 0.833 176.731 175.900 -0.002 0.000 0.973 68 Y CA 0.395 58.481 58.100 -0.022 0.000 1.064 68 Y CB 1.783 40.223 38.460 -0.033 0.000 1.207 68 Y HN 1.063 nan 8.280 nan 0.000 0.452 69 S N 3.216 118.478 115.700 -0.731 0.000 3.469 69 S HA -0.002 4.467 4.470 -0.001 0.000 0.628 69 S C 0.035 174.520 174.600 -0.192 0.000 2.687 69 S CA 2.079 60.011 58.200 -0.445 0.000 3.829 69 S CB -1.791 61.067 63.200 -0.570 0.000 0.258 69 S HN 2.735 nan 8.310 nan 0.000 1.222 70 G N -0.981 107.771 108.800 -0.080 0.000 2.788 70 G HA2 0.426 4.385 3.960 -0.001 0.000 0.686 70 G HA3 0.426 4.385 3.960 -0.001 0.000 0.686 70 G C -0.435 174.413 174.900 -0.088 0.000 1.147 70 G CA -0.049 45.016 45.100 -0.059 0.000 0.755 70 G HN 2.091 nan 8.290 nan 0.000 0.634 71 V N -0.686 119.203 119.914 -0.042 0.000 3.001 71 V HA 1.090 5.209 4.120 -0.001 0.000 0.314 71 V C 0.384 176.465 176.094 -0.023 0.000 1.099 71 V CA -0.215 62.050 62.300 -0.058 0.000 0.989 71 V CB 1.624 33.419 31.823 -0.047 0.000 1.040 71 V HN 2.803 nan 8.190 nan 0.000 0.434 72 A N 3.514 126.305 122.820 -0.048 0.000 2.587 72 A HA 0.941 5.261 4.320 -0.001 0.000 0.293 72 A C -0.977 176.543 177.584 -0.106 0.000 1.087 72 A CA -0.644 51.303 52.037 -0.151 0.000 0.692 72 A CB 2.251 21.166 19.000 -0.142 0.000 1.291 72 A HN 1.433 nan 8.150 nan 0.000 0.407 73 M N 1.349 120.830 119.600 -0.198 0.000 2.326 73 M HA 0.635 5.114 4.480 -0.001 0.000 0.292 73 M C -2.285 173.982 176.300 -0.054 0.000 1.081 73 M CA -0.364 54.956 55.300 0.033 0.000 0.919 73 M CB 1.645 34.341 32.600 0.159 0.000 1.634 73 M HN 0.732 nan 8.290 nan 0.000 0.451 74 Y N 1.557 121.962 120.300 0.174 0.000 2.377 74 Y HA 0.694 5.243 4.550 -0.001 0.000 0.339 74 Y C 0.093 176.273 175.900 0.467 0.000 1.011 74 Y CA -0.457 57.806 58.100 0.272 0.000 1.093 74 Y CB 2.342 40.920 38.460 0.197 0.000 1.201 74 Y HN 0.597 nan 8.280 nan 0.000 0.455 75 T N 2.111 117.106 114.554 0.734 0.000 2.993 75 T HA 0.278 4.628 4.350 -0.001 0.000 0.312 75 T C 0.365 175.344 174.700 0.465 0.000 1.115 75 T CA -0.761 61.717 62.100 0.630 0.000 1.027 75 T CB 1.101 70.312 68.868 0.572 0.000 1.116 75 T HN 0.765 nan 8.240 nan 0.000 0.464 76 K N 1.807 122.344 120.400 0.229 0.000 2.097 76 K HA 0.115 4.435 4.320 -0.001 0.000 0.205 76 K C 0.453 177.099 176.600 0.078 0.000 1.050 76 K CA 0.948 57.210 56.287 -0.043 0.000 0.938 76 K CB 0.190 32.583 32.500 -0.179 0.000 0.718 76 K HN 0.388 nan 8.250 nan 0.000 0.442 77 V N 3.653 123.665 119.914 0.163 0.000 2.435 77 V HA 0.208 4.327 4.120 -0.001 0.000 0.290 77 V C -2.276 174.030 176.094 0.354 0.000 1.030 77 V CA -2.200 60.222 62.300 0.204 0.000 0.881 77 V CB 1.374 33.301 31.823 0.173 0.000 0.983 77 V HN 0.099 nan 8.190 nan 0.000 0.445 78 P HA 0.361 nan 4.420 nan 0.000 0.276 78 P C -2.732 174.676 177.300 0.180 0.000 1.244 78 P CA -1.681 61.615 63.100 0.326 0.000 0.801 78 P CB 0.425 32.280 31.700 0.258 0.000 1.006 79 P HA 0.086 nan 4.420 nan 0.000 0.278 79 P C 0.824 177.960 177.300 -0.273 0.000 1.258 79 P CA -0.282 62.488 63.100 -0.549 0.000 0.811 79 P CB 0.534 31.602 31.700 -1.053 0.000 1.063 80 S N -0.447 115.097 115.700 -0.260 0.000 2.489 80 S HA 0.054 4.523 4.470 -0.001 0.000 0.228 80 S C 0.778 175.279 174.600 -0.165 0.000 0.995 80 S CA 0.476 58.585 58.200 -0.151 0.000 0.934 80 S CB -0.687 62.447 63.200 -0.111 0.000 0.771 80 S HN 0.746 nan 8.310 nan 0.000 0.522 81 S N -0.305 115.243 115.700 -0.254 0.000 2.565 81 S HA 0.691 5.160 4.470 -0.001 0.000 0.269 81 S C -1.497 172.902 174.600 -0.334 0.000 1.153 81 S CA -1.007 57.054 58.200 -0.231 0.000 0.835 81 S CB 1.501 64.604 63.200 -0.160 0.000 1.122 81 S HN 0.444 nan 8.310 nan 0.000 0.462 82 L N 1.770 122.813 121.223 -0.299 0.000 2.441 82 L HA 0.693 5.032 4.340 -0.001 0.000 0.270 82 L C -0.603 176.138 176.870 -0.214 0.000 0.973 82 L CA -0.501 54.137 54.840 -0.335 0.000 0.842 82 L CB 1.665 43.408 42.059 -0.528 0.000 1.239 82 L HN 0.962 nan 8.230 nan 0.000 0.406 83 R N 3.154 123.537 120.500 -0.194 0.000 2.474 83 R HA 0.413 4.752 4.340 -0.001 0.000 0.295 83 R C -0.312 175.901 176.300 -0.145 0.000 0.980 83 R CA -0.305 55.710 56.100 -0.141 0.000 0.934 83 R CB 1.304 31.531 30.300 -0.121 0.000 1.101 83 R HN 0.697 nan 8.270 nan 0.000 0.469 84 E N 2.043 122.174 120.200 -0.116 0.000 2.651 84 E HA 0.257 4.607 4.350 -0.001 0.000 0.208 84 E C -0.344 176.163 176.600 -0.155 0.000 0.997 84 E CA -0.295 56.033 56.400 -0.121 0.000 1.020 84 E CB 1.552 31.206 29.700 -0.076 0.000 1.052 84 E HN 0.843 nan 8.360 nan 0.000 0.465 85 G N -0.492 108.200 108.800 -0.181 0.000 2.441 85 G HA2 0.172 4.131 3.960 -0.001 0.000 0.294 85 G HA3 0.172 4.131 3.960 -0.001 0.000 0.294 85 G C -0.760 174.055 174.900 -0.142 0.000 1.393 85 G CA -0.765 44.172 45.100 -0.272 0.000 0.796 85 G HN 0.000 nan 8.290 nan 0.000 0.494 86 F N 0.649 120.586 119.950 -0.021 0.000 2.754 86 F HA 0.381 4.907 4.527 -0.001 0.000 0.297 86 F C 2.133 177.930 175.800 -0.005 0.000 1.122 86 F CA 0.410 58.394 58.000 -0.028 0.000 1.400 86 F CB 0.411 39.373 39.000 -0.063 0.000 1.117 86 F HN 1.269 nan 8.300 nan 0.000 0.587 87 G N 0.352 109.244 108.800 0.152 0.000 2.134 87 G HA2 -0.166 3.793 3.960 -0.001 0.000 0.209 87 G HA3 -0.166 3.793 3.960 -0.001 0.000 0.209 87 G C -0.401 174.552 174.900 0.088 0.000 0.993 87 G CA 0.018 45.173 45.100 0.091 0.000 0.669 87 G HN 0.143 nan 8.290 nan 0.000 0.519 88 V N 0.750 120.739 119.914 0.125 0.000 2.376 88 V HA 0.415 4.534 4.120 -0.001 0.000 0.287 88 V C 1.353 177.452 176.094 0.008 0.000 1.015 88 V CA 0.133 62.477 62.300 0.074 0.000 0.834 88 V CB 1.532 33.460 31.823 0.176 0.000 1.001 88 V HN 0.421 nan 8.190 nan 0.000 0.428 89 E N 5.176 125.353 120.200 -0.039 0.000 2.065 89 E HA -0.281 4.068 4.350 -0.001 0.000 0.201 89 E C 2.167 178.734 176.600 -0.054 0.000 1.016 89 E CA 2.401 58.777 56.400 -0.041 0.000 0.818 89 E CB 0.078 29.751 29.700 -0.046 0.000 0.749 89 E HN 0.765 nan 8.360 nan 0.000 0.453 90 R N -0.518 119.885 120.500 -0.162 0.000 2.193 90 R HA -0.135 4.205 4.340 -0.001 0.000 0.229 90 R C 1.795 178.120 176.300 0.041 0.000 1.110 90 R CA 1.634 57.648 56.100 -0.142 0.000 0.988 90 R CB -0.519 29.603 30.300 -0.297 0.000 0.871 90 R HN 0.276 nan 8.270 nan 0.000 0.458 91 F N 0.534 120.578 119.950 0.158 0.000 2.746 91 F HA 0.161 4.687 4.527 -0.001 0.000 0.297 91 F C 0.907 176.755 175.800 0.078 0.000 1.113 91 F CA -0.394 57.714 58.000 0.180 0.000 1.367 91 F CB 0.502 39.513 39.000 0.017 0.000 1.111 91 F HN -0.032 nan 8.300 nan 0.000 0.590 92 D N -0.975 119.517 120.400 0.154 0.000 2.369 92 D HA 0.008 4.647 4.640 -0.001 0.000 0.211 92 D C 1.728 178.046 176.300 0.031 0.000 1.077 92 D CA 0.762 54.777 54.000 0.025 0.000 0.842 92 D CB 0.070 40.864 40.800 -0.011 0.000 0.947 92 D HN 0.161 nan 8.370 nan 0.000 0.509 93 T N -3.127 111.469 114.554 0.070 0.000 3.085 93 T HA 0.220 4.570 4.350 -0.001 0.000 0.264 93 T C 1.027 175.770 174.700 0.071 0.000 1.019 93 T CA -0.268 61.860 62.100 0.048 0.000 0.910 93 T CB 0.226 69.110 68.868 0.026 0.000 1.059 93 T HN -0.085 nan 8.240 nan 0.000 0.542 94 E N 1.140 121.404 120.200 0.107 0.000 2.465 94 E HA 0.344 4.693 4.350 -0.001 0.000 0.195 94 E C 1.010 177.654 176.600 0.073 0.000 1.028 94 E CA -0.280 56.197 56.400 0.128 0.000 0.899 94 E CB 0.144 29.941 29.700 0.162 0.000 1.032 94 E HN 0.642 nan 8.360 nan 0.000 0.468 95 G N 2.457 111.282 108.800 0.042 0.000 2.295 95 G HA2 -0.338 3.622 3.960 -0.001 0.000 0.287 95 G HA3 -0.338 3.622 3.960 -0.001 0.000 0.287 95 G C 0.641 175.540 174.900 -0.001 0.000 1.055 95 G CA 0.380 45.488 45.100 0.014 0.000 0.922 95 G HN 0.283 nan 8.290 nan 0.000 0.503 96 R N -1.177 119.307 120.500 -0.026 0.000 2.335 96 R HA 0.368 4.707 4.340 -0.001 0.000 0.210 96 R C 0.633 176.876 176.300 -0.094 0.000 0.892 96 R CA 0.387 56.441 56.100 -0.076 0.000 1.048 96 R CB 0.744 30.918 30.300 -0.210 0.000 1.067 96 R HN 0.497 nan 8.270 nan 0.000 0.524 97 I N 1.202 121.702 120.570 -0.116 0.000 2.478 97 I HA 0.231 4.400 4.170 -0.001 0.000 0.287 97 I C -0.923 175.109 176.117 -0.141 0.000 1.042 97 I CA -0.549 60.642 61.300 -0.182 0.000 1.067 97 I CB 2.165 39.909 38.000 -0.427 0.000 1.233 97 I HN -0.164 nan 8.210 nan 0.000 0.431 98 Q N 6.656 126.395 119.800 -0.103 0.000 2.337 98 Q HA 0.685 5.024 4.340 -0.001 0.000 0.270 98 Q C -1.146 174.776 176.000 -0.130 0.000 1.043 98 Q CA -0.659 55.078 55.803 -0.110 0.000 0.794 98 Q CB 3.383 32.078 28.738 -0.071 0.000 1.281 98 Q HN 0.562 nan 8.270 nan 0.000 0.446 99 I N 1.902 122.344 120.570 -0.212 0.000 2.466 99 I HA 0.511 4.681 4.170 -0.001 0.000 0.279 99 I C -0.686 175.278 176.117 -0.256 0.000 1.033 99 I CA -0.623 60.484 61.300 -0.322 0.000 1.123 99 I CB 1.575 39.261 38.000 -0.524 0.000 1.237 99 I HN 0.529 nan 8.210 nan 0.000 0.460 100 A N 4.098 126.811 122.820 -0.179 0.000 2.304 100 A HA 0.486 4.805 4.320 -0.001 0.000 0.323 100 A C -0.685 176.662 177.584 -0.395 0.000 1.195 100 A CA -0.475 51.350 52.037 -0.354 0.000 0.826 100 A CB 0.889 19.671 19.000 -0.363 0.000 1.184 100 A HN 0.612 nan 8.150 nan 0.000 0.496 101 D N 2.328 122.418 120.400 -0.515 0.000 2.380 101 D HA 0.345 4.984 4.640 -0.001 0.000 0.230 101 D C -0.635 175.308 176.300 -0.595 0.000 1.154 101 D CA -0.061 53.707 54.000 -0.386 0.000 0.859 101 D CB 0.139 40.793 40.800 -0.243 0.000 1.045 101 D HN 0.373 nan 8.370 nan 0.000 0.495 102 F N 2.375 122.162 119.950 -0.272 0.000 2.668 102 F HA 0.115 4.641 4.527 -0.001 0.000 0.297 102 F C 1.604 177.178 175.800 -0.376 0.000 1.124 102 F CA -0.366 57.395 58.000 -0.399 0.000 1.353 102 F CB 0.180 38.759 39.000 -0.703 0.000 0.992 102 F HN 0.401 nan 8.300 nan 0.000 0.524 103 D N 0.311 120.627 120.400 -0.140 0.000 4.271 103 D HA -0.360 4.279 4.640 -0.001 0.000 0.214 103 D C 1.249 177.514 176.300 -0.058 0.000 1.148 103 D CA 2.298 56.252 54.000 -0.076 0.000 2.322 103 D CB -1.123 39.656 40.800 -0.034 0.000 1.183 103 D HN 0.178 nan 8.370 nan 0.000 0.405 104 D N -0.450 119.909 120.400 -0.068 0.000 2.221 104 D HA 0.133 4.772 4.640 -0.001 0.000 0.204 104 D C 0.874 177.238 176.300 0.106 0.000 0.982 104 D CA 1.814 55.856 54.000 0.071 0.000 0.857 104 D CB -0.060 40.887 40.800 0.244 0.000 0.934 104 D HN 0.568 nan 8.370 nan 0.000 0.475 105 F N -2.719 117.277 119.950 0.076 0.000 2.741 105 F HA 0.447 4.973 4.527 -0.001 0.000 0.311 105 F C -1.608 174.299 175.800 0.178 0.000 1.149 105 F CA -1.437 56.578 58.000 0.025 0.000 0.930 105 F CB 0.874 39.877 39.000 0.005 0.000 1.312 105 F HN -0.404 nan 8.300 nan 0.000 0.450 106 L N 2.760 124.250 121.223 0.444 0.000 2.295 106 L HA 0.554 4.893 4.340 -0.001 0.000 0.285 106 L C -1.007 176.283 176.870 0.699 0.000 1.035 106 L CA -1.087 54.006 54.840 0.422 0.000 0.806 106 L CB 1.688 43.949 42.059 0.336 0.000 1.214 106 L HN 0.640 nan 8.230 nan 0.000 0.426 107 L N 4.022 125.640 121.223 0.659 0.000 2.276 107 L HA 0.389 4.728 4.340 -0.001 0.000 0.286 107 L C -1.069 176.079 176.870 0.465 0.000 1.024 107 L CA -0.017 55.239 54.840 0.693 0.000 0.826 107 L CB 0.512 43.068 42.059 0.829 0.000 1.211 107 L HN 0.232 nan 8.230 nan 0.000 0.422 108 Y N 3.994 124.515 120.300 0.368 0.000 2.425 108 Y HA 0.341 4.890 4.550 -0.001 0.000 0.347 108 Y C 0.395 176.433 175.900 0.230 0.000 0.976 108 Y CA -0.295 57.983 58.100 0.298 0.000 1.190 108 Y CB 0.602 39.297 38.460 0.393 0.000 1.136 108 Y HN 0.645 nan 8.280 nan 0.000 0.517 109 N N 4.717 123.556 118.700 0.231 0.000 2.501 109 N HA 0.361 5.100 4.740 -0.001 0.000 0.245 109 N C -1.697 173.831 175.510 0.030 0.000 0.974 109 N CA -0.281 52.851 53.050 0.136 0.000 0.941 109 N CB 0.281 38.834 38.487 0.111 0.000 1.122 109 N HN 0.360 nan 8.380 nan 0.000 0.507 110 I N 3.120 123.665 120.570 -0.043 0.000 2.498 110 I HA 0.223 4.392 4.170 -0.001 0.000 0.290 110 I C -1.033 174.921 176.117 -0.273 0.000 1.032 110 I CA -0.870 60.260 61.300 -0.284 0.000 1.073 110 I CB 1.084 38.638 38.000 -0.743 0.000 1.251 110 I HN 0.468 nan 8.210 nan 0.000 0.426 111 Y N 7.011 127.047 120.300 -0.440 0.000 2.593 111 Y HA 0.501 5.050 4.550 -0.001 0.000 0.331 111 Y C -0.896 174.665 175.900 -0.564 0.000 0.986 111 Y CA -1.684 56.189 58.100 -0.378 0.000 1.262 111 Y CB 0.258 38.533 38.460 -0.308 0.000 1.098 111 Y HN 0.305 nan 8.280 nan 0.000 0.506 112 F N 7.182 126.848 119.950 -0.472 0.000 2.459 112 F HA 0.330 4.856 4.527 -0.001 0.000 0.346 112 F C -1.666 173.610 175.800 -0.873 0.000 1.128 112 F CA -1.814 55.738 58.000 -0.746 0.000 1.268 112 F CB 0.209 38.933 39.000 -0.459 0.000 1.161 112 F HN 0.453 nan 8.300 nan 0.000 0.583 113 P HA -0.048 nan 4.420 nan 0.000 0.269 113 P C -0.632 176.444 177.300 -0.374 0.000 1.209 113 P CA -0.222 62.540 63.100 -0.564 0.000 0.776 113 P CB 0.459 31.968 31.700 -0.319 0.000 0.876 114 N N 1.496 120.022 118.700 -0.291 0.000 2.499 114 N HA 0.147 4.886 4.740 -0.001 0.000 0.281 114 N C 0.825 176.251 175.510 -0.140 0.000 1.098 114 N CA -0.021 52.912 53.050 -0.194 0.000 0.979 114 N CB 0.722 39.112 38.487 -0.161 0.000 1.121 114 N HN 0.482 nan 8.380 nan 0.000 0.466 115 G N 2.527 111.255 108.800 -0.119 0.000 3.393 115 G HA2 0.043 4.003 3.960 -0.001 0.000 0.255 115 G HA3 0.043 4.003 3.960 -0.001 0.000 0.255 115 G C 1.131 176.002 174.900 -0.048 0.000 1.097 115 G CA -0.123 44.932 45.100 -0.075 0.000 0.780 115 G HN 0.567 nan 8.290 nan 0.000 0.540 116 K N 0.390 120.753 120.400 -0.062 0.000 2.167 116 K HA 0.015 4.334 4.320 -0.001 0.000 0.203 116 K C 2.511 179.097 176.600 -0.024 0.000 1.052 116 K CA 1.226 57.488 56.287 -0.041 0.000 0.956 116 K CB -0.141 32.320 32.500 -0.066 0.000 0.735 116 K HN 0.528 nan 8.250 nan 0.000 0.451 117 M N -0.599 118.983 119.600 -0.031 0.000 2.254 117 M HA 0.001 4.480 4.480 -0.001 0.000 0.265 117 M C 0.589 176.878 176.300 -0.019 0.000 1.066 117 M CA 0.890 56.176 55.300 -0.023 0.000 1.123 117 M CB 0.155 32.737 32.600 -0.030 0.000 1.388 117 M HN -0.058 nan 8.290 nan 0.000 0.425 118 S N -1.252 114.436 115.700 -0.021 0.000 2.587 118 S HA 0.322 4.791 4.470 -0.001 0.000 0.269 118 S C 0.090 174.686 174.600 -0.006 0.000 1.154 118 S CA -0.608 57.584 58.200 -0.015 0.000 0.824 118 S CB 1.591 64.776 63.200 -0.025 0.000 1.118 118 S HN 0.241 nan 8.310 nan 0.000 0.462 119 E N 0.950 121.151 120.200 0.001 0.000 2.110 119 E HA -0.105 4.244 4.350 -0.001 0.000 0.193 119 E C 1.668 178.277 176.600 0.015 0.000 0.988 119 E CA 1.944 58.350 56.400 0.010 0.000 0.804 119 E CB -0.148 29.559 29.700 0.012 0.000 0.745 119 E HN 0.743 nan 8.360 nan 0.000 0.458 120 E N -0.570 119.635 120.200 0.009 0.000 2.110 120 E HA -0.205 4.144 4.350 -0.001 0.000 0.193 120 E C 1.825 178.452 176.600 0.045 0.000 0.988 120 E CA 0.770 57.182 56.400 0.021 0.000 0.804 120 E CB 0.143 29.841 29.700 -0.003 0.000 0.745 120 E HN 0.026 nan 8.360 nan 0.000 0.458 121 R N 0.229 120.737 120.500 0.013 0.000 2.093 121 R HA -0.061 4.279 4.340 -0.001 0.000 0.224 121 R C 2.378 178.700 176.300 0.036 0.000 1.101 121 R CA 0.362 56.473 56.100 0.018 0.000 0.979 121 R CB -0.915 29.358 30.300 -0.045 0.000 0.877 121 R HN 0.248 nan 8.270 nan 0.000 0.441 122 L N 1.952 123.179 121.223 0.007 0.000 2.042 122 L HA -0.169 4.170 4.340 -0.001 0.000 0.210 122 L C 2.290 179.161 176.870 0.001 0.000 1.076 122 L CA 1.945 56.779 54.840 -0.010 0.000 0.749 122 L CB -0.467 41.592 42.059 0.001 0.000 0.893 122 L HN 0.077 nan 8.230 nan 0.000 0.432 123 K N -1.960 118.465 120.400 0.043 0.000 2.057 123 K HA -0.260 4.059 4.320 -0.001 0.000 0.206 123 K C 2.312 178.968 176.600 0.094 0.000 1.050 123 K CA 1.592 57.914 56.287 0.058 0.000 0.935 123 K CB -0.510 32.030 32.500 0.066 0.000 0.715 123 K HN 0.414 nan 8.250 nan 0.000 0.439 124 Y N 1.974 122.288 120.300 0.022 0.000 2.145 124 Y HA -0.256 4.294 4.550 -0.001 0.000 0.286 124 Y C 2.310 178.229 175.900 0.033 0.000 1.145 124 Y CA 2.196 60.356 58.100 0.099 0.000 1.148 124 Y CB -0.096 38.403 38.460 0.064 0.000 0.981 124 Y HN 0.020 nan 8.280 nan 0.000 0.507 125 K N 0.158 120.535 120.400 -0.038 0.000 2.032 125 K HA -0.206 4.113 4.320 -0.001 0.000 0.209 125 K C 1.971 178.255 176.600 -0.527 0.000 1.048 125 K CA 2.110 58.191 56.287 -0.343 0.000 0.927 125 K CB -0.427 31.864 32.500 -0.348 0.000 0.712 125 K HN 0.448 nan 8.250 nan 0.000 0.441 126 L N 0.640 121.675 121.223 -0.314 0.000 2.093 126 L HA -0.141 4.198 4.340 -0.001 0.000 0.208 126 L C 2.288 179.054 176.870 -0.174 0.000 1.085 126 L CA 1.307 56.011 54.840 -0.226 0.000 0.755 126 L CB -0.335 41.694 42.059 -0.050 0.000 0.904 126 L HN 0.257 nan 8.230 nan 0.000 0.435 127 E N -0.390 119.742 120.200 -0.114 0.000 2.150 127 E HA -0.219 4.131 4.350 -0.001 0.000 0.193 127 E C 2.015 178.392 176.600 -0.370 0.000 0.985 127 E CA 1.014 57.380 56.400 -0.057 0.000 0.814 127 E CB -0.107 29.704 29.700 0.185 0.000 0.752 127 E HN 0.366 nan 8.360 nan 0.000 0.466 128 F N 0.716 120.171 119.950 -0.824 0.000 2.102 128 F HA -0.256 4.270 4.527 -0.001 0.000 0.298 128 F C 1.971 177.441 175.800 -0.550 0.000 1.105 128 F CA 1.532 58.828 58.000 -1.173 0.000 1.239 128 F CB -0.251 38.181 39.000 -0.945 0.000 0.991 128 F HN 0.046 nan 8.300 nan 0.000 0.474 129 Y N 0.296 120.352 120.300 -0.406 0.000 2.151 129 Y HA -0.353 4.196 4.550 -0.001 0.000 0.284 129 Y C 2.366 177.960 175.900 -0.509 0.000 1.166 129 Y CA 0.916 58.513 58.100 -0.838 0.000 1.163 129 Y CB -0.290 37.184 38.460 -1.644 0.000 0.974 129 Y HN 0.112 nan 8.280 nan 0.000 0.511 130 D N -0.347 119.933 120.400 -0.199 0.000 2.123 130 D HA -0.111 4.528 4.640 -0.001 0.000 0.200 130 D C 2.181 178.366 176.300 -0.191 0.000 0.976 130 D CA 1.110 55.076 54.000 -0.058 0.000 0.831 130 D CB -0.367 40.423 40.800 -0.017 0.000 0.974 130 D HN 0.333 nan 8.370 nan 0.000 0.469 131 A N 0.786 123.384 122.820 -0.369 0.000 1.902 131 A HA -0.169 4.150 4.320 -0.001 0.000 0.217 131 A C 2.084 179.125 177.584 -0.904 0.000 1.181 131 A CA 1.023 52.753 52.037 -0.511 0.000 0.623 131 A CB -1.007 17.665 19.000 -0.546 0.000 0.818 131 A HN 0.259 nan 8.150 nan 0.000 0.443 132 F N 0.384 119.680 119.950 -1.091 0.000 2.095 132 F HA -0.175 4.352 4.527 -0.001 0.000 0.298 132 F C 1.777 177.238 175.800 -0.566 0.000 1.104 132 F CA 1.888 59.260 58.000 -1.045 0.000 1.232 132 F CB -0.465 38.304 39.000 -0.384 0.000 0.987 132 F HN 0.188 nan 8.300 nan 0.000 0.475 133 L N 0.915 121.758 121.223 -0.633 0.000 2.093 133 L HA -0.136 4.203 4.340 -0.001 0.000 0.208 133 L C 2.430 179.032 176.870 -0.447 0.000 1.085 133 L CA 2.166 56.659 54.840 -0.577 0.000 0.755 133 L CB -1.130 40.901 42.059 -0.046 0.000 0.904 133 L HN 0.416 nan 8.230 nan 0.000 0.435 134 E N -0.967 119.023 120.200 -0.351 0.000 2.051 134 E HA -0.283 4.066 4.350 -0.001 0.000 0.192 134 E C 1.892 178.331 176.600 -0.268 0.000 0.991 134 E CA 1.507 57.761 56.400 -0.244 0.000 0.799 134 E CB -0.223 29.366 29.700 -0.185 0.000 0.748 134 E HN 0.617 nan 8.360 nan 0.000 0.449 135 D N -0.104 120.052 120.400 -0.406 0.000 2.084 135 D HA -0.150 4.489 4.640 -0.001 0.000 0.194 135 D C 2.090 178.289 176.300 -0.169 0.000 0.990 135 D CA 1.152 54.996 54.000 -0.260 0.000 0.826 135 D CB -0.009 40.596 40.800 -0.326 0.000 0.971 135 D HN 0.175 nan 8.370 nan 0.000 0.453 136 V N 1.389 121.051 119.914 -0.420 0.000 2.343 136 V HA -0.217 3.902 4.120 -0.001 0.000 0.247 136 V C 2.007 178.033 176.094 -0.114 0.000 1.051 136 V CA 1.754 63.815 62.300 -0.397 0.000 1.036 136 V CB -0.507 30.716 31.823 -1.000 0.000 0.654 136 V HN 0.182 nan 8.190 nan 0.000 0.451 137 N N 0.145 118.775 118.700 -0.116 0.000 2.104 137 N HA -0.179 4.561 4.740 -0.001 0.000 0.190 137 N C 1.968 177.484 175.510 0.009 0.000 1.024 137 N CA 1.536 54.598 53.050 0.020 0.000 0.853 137 N CB -0.578 37.906 38.487 -0.005 0.000 1.008 137 N HN 0.434 nan 8.380 nan 0.000 0.424 138 R N 1.146 121.634 120.500 -0.020 0.000 2.083 138 R HA -0.115 4.224 4.340 -0.001 0.000 0.237 138 R C 1.470 177.789 176.300 0.031 0.000 1.137 138 R CA 1.244 57.344 56.100 0.001 0.000 0.951 138 R CB 0.054 30.349 30.300 -0.008 0.000 0.851 138 R HN 0.297 nan 8.270 nan 0.000 0.434 139 E N 0.004 120.241 120.200 0.062 0.000 2.047 139 E HA -0.198 4.152 4.350 -0.001 0.000 0.191 139 E C 2.041 178.693 176.600 0.087 0.000 0.987 139 E CA 0.543 57.000 56.400 0.096 0.000 0.799 139 E CB -0.384 29.426 29.700 0.183 0.000 0.752 139 E HN 0.228 nan 8.360 nan 0.000 0.449 140 R N 1.342 121.901 120.500 0.098 0.000 2.091 140 R HA -0.161 4.178 4.340 -0.001 0.000 0.238 140 R C 1.384 177.705 176.300 0.035 0.000 1.136 140 R CA 1.520 57.669 56.100 0.081 0.000 0.959 140 R CB -0.300 30.065 30.300 0.109 0.000 0.856 140 R HN 0.084 nan 8.270 nan 0.000 0.437 141 D N -0.091 120.325 120.400 0.027 0.000 2.178 141 D HA -0.115 4.524 4.640 -0.001 0.000 0.201 141 D C 1.758 178.065 176.300 0.012 0.000 0.980 141 D CA 1.702 55.708 54.000 0.010 0.000 0.842 141 D CB -0.199 40.604 40.800 0.005 0.000 0.948 141 D HN 0.355 nan 8.370 nan 0.000 0.472 142 S N -0.891 114.822 115.700 0.021 0.000 2.507 142 S HA 0.113 4.582 4.470 -0.001 0.000 0.235 142 S C 1.702 176.314 174.600 0.019 0.000 0.988 142 S CA 1.153 59.365 58.200 0.019 0.000 0.944 142 S CB 0.175 63.389 63.200 0.024 0.000 0.762 142 S HN 0.337 nan 8.310 nan 0.000 0.526 143 G N 0.551 109.364 108.800 0.021 0.000 2.192 143 G HA2 -0.157 3.802 3.960 -0.001 0.000 0.193 143 G HA3 -0.157 3.802 3.960 -0.001 0.000 0.193 143 G C -0.021 174.890 174.900 0.019 0.000 0.999 143 G CA -0.457 44.654 45.100 0.018 0.000 0.659 143 G HN 0.448 nan 8.290 nan 0.000 0.503 144 R N 1.019 121.537 120.500 0.031 0.000 2.543 144 R HA 0.345 4.684 4.340 -0.001 0.000 0.277 144 R C 0.027 176.336 176.300 0.015 0.000 1.074 144 R CA -0.481 55.639 56.100 0.033 0.000 1.076 144 R CB 0.132 30.477 30.300 0.075 0.000 0.993 144 R HN 0.270 nan 8.270 nan 0.000 0.459 145 N N 1.125 119.779 118.700 -0.076 0.000 2.518 145 N HA 0.274 5.013 4.740 -0.001 0.000 0.283 145 N C -0.341 175.132 175.510 -0.061 0.000 1.119 145 N CA -0.362 52.550 53.050 -0.231 0.000 0.983 145 N CB 1.626 39.605 38.487 -0.846 0.000 1.139 145 N HN 0.350 nan 8.380 nan 0.000 0.465 146 V N -0.741 119.233 119.914 0.098 0.000 2.789 146 V HA 0.665 4.785 4.120 -0.001 0.000 0.311 146 V C -0.391 175.961 176.094 0.431 0.000 1.073 146 V CA -0.888 61.613 62.300 0.335 0.000 0.921 146 V CB 1.667 33.694 31.823 0.340 0.000 1.009 146 V HN 0.442 nan 8.190 nan 0.000 0.426 147 I N 4.518 125.391 120.570 0.505 0.000 2.465 147 I HA 0.604 4.774 4.170 -0.001 0.000 0.291 147 I C -1.185 175.296 176.117 0.606 0.000 1.014 147 I CA -0.606 61.004 61.300 0.516 0.000 1.093 147 I CB 2.123 40.330 38.000 0.345 0.000 1.267 147 I HN 0.550 nan 8.210 nan 0.000 0.431 148 I N 6.323 127.277 120.570 0.640 0.000 2.447 148 I HA 0.396 4.565 4.170 -0.001 0.000 0.287 148 I C -0.259 176.205 176.117 0.579 0.000 1.023 148 I CA -0.276 61.406 61.300 0.637 0.000 1.083 148 I CB 1.600 40.017 38.000 0.694 0.000 1.245 148 I HN 0.620 nan 8.210 nan 0.000 0.434 149 C N 2.986 122.488 119.300 0.336 0.000 2.889 149 C HA 1.085 5.544 4.460 -0.001 0.000 0.307 149 C C 0.290 175.360 174.990 0.132 0.000 1.251 149 C CA -0.222 58.802 59.018 0.009 0.000 1.593 149 C CB 0.986 28.280 27.740 -0.742 0.000 2.104 149 C HN 1.269 nan 8.230 nan 0.000 0.476 150 G N 1.463 110.361 108.800 0.163 0.000 2.350 150 G HA2 0.264 4.223 3.960 -0.001 0.000 0.282 150 G HA3 0.264 4.223 3.960 -0.001 0.000 0.282 150 G C -1.836 173.249 174.900 0.308 0.000 1.314 150 G CA -0.480 44.704 45.100 0.141 0.000 0.915 150 G HN 1.127 nan 8.290 nan 0.000 0.499 151 N N 0.281 119.128 118.700 0.245 0.000 2.462 151 N HA 0.501 5.240 4.740 -0.001 0.000 0.242 151 N C 0.466 176.231 175.510 0.425 0.000 1.010 151 N CA -0.866 52.376 53.050 0.320 0.000 0.939 151 N CB 0.294 38.866 38.487 0.141 0.000 1.127 151 N HN 0.283 nan 8.380 nan 0.000 0.509 152 F N 2.123 122.299 119.950 0.377 0.000 2.558 152 F HA 0.152 4.678 4.527 -0.001 0.000 0.298 152 F C 1.310 177.215 175.800 0.176 0.000 1.119 152 F CA 0.102 58.187 58.000 0.141 0.000 1.451 152 F CB -0.077 38.916 39.000 -0.011 0.000 1.091 152 F HN 0.510 nan 8.300 nan 0.000 0.563 153 N N 0.442 119.349 118.700 0.346 0.000 2.741 153 N HA -0.179 4.560 4.740 -0.001 0.000 0.250 153 N C -0.768 174.858 175.510 0.193 0.000 1.115 153 N CA 1.299 54.434 53.050 0.143 0.000 0.724 153 N CB -1.367 37.116 38.487 -0.006 0.000 1.090 153 N HN 0.190 nan 8.380 nan 0.000 0.558 154 T N -0.476 114.309 114.554 0.385 0.000 3.032 154 T HA 0.605 4.955 4.350 -0.001 0.000 0.312 154 T C -0.408 174.641 174.700 0.581 0.000 1.078 154 T CA -0.163 62.211 62.100 0.456 0.000 1.028 154 T CB 1.993 71.136 68.868 0.458 0.000 1.091 154 T HN 0.297 nan 8.240 nan 0.000 0.457 155 A N 1.640 124.837 122.820 0.629 0.000 2.366 155 A HA 0.410 4.729 4.320 -0.001 0.000 0.272 155 A C 0.918 178.914 177.584 0.687 0.000 1.135 155 A CA -0.299 52.094 52.037 0.593 0.000 0.804 155 A CB -0.011 19.201 19.000 0.353 0.000 1.064 155 A HN 1.142 nan 8.150 nan 0.000 0.499 156 H N 2.416 121.786 119.070 0.500 0.000 2.317 156 H HA 0.087 4.643 4.556 -0.001 0.000 0.304 156 H C 0.639 176.185 175.328 0.364 0.000 1.067 156 H CA 1.000 57.268 56.048 0.367 0.000 1.352 156 H CB 0.160 30.103 29.762 0.301 0.000 1.398 156 H HN 0.683 nan 8.280 nan 0.000 0.510 157 R N -0.211 120.463 120.500 0.289 0.000 2.950 157 R HA 0.162 4.502 4.340 -0.001 0.000 0.253 157 R C 1.071 177.574 176.300 0.339 0.000 1.168 157 R CA -0.615 55.592 56.100 0.178 0.000 1.014 157 R CB 1.003 31.249 30.300 -0.091 0.000 1.228 157 R HN 0.287 nan 8.270 nan 0.000 0.487 158 E N 0.618 120.987 120.200 0.282 0.000 2.153 158 E HA -0.156 4.193 4.350 -0.001 0.000 0.194 158 E C 1.675 178.278 176.600 0.005 0.000 0.988 158 E CA 1.004 57.504 56.400 0.166 0.000 0.811 158 E CB 0.023 29.814 29.700 0.153 0.000 0.746 158 E HN 0.430 nan 8.360 nan 0.000 0.466 159 I N 1.423 122.024 120.570 0.052 0.000 2.756 159 I HA -0.180 3.989 4.170 -0.001 0.000 0.262 159 I C 0.720 176.894 176.117 0.096 0.000 1.225 159 I CA 0.975 62.309 61.300 0.057 0.000 1.472 159 I CB 0.172 38.207 38.000 0.059 0.000 1.094 159 I HN -0.069 nan 8.210 nan 0.000 0.454 160 D N 1.574 122.023 120.400 0.082 0.000 2.328 160 D HA 0.184 4.824 4.640 -0.001 0.000 0.221 160 D C 0.251 176.567 176.300 0.027 0.000 1.072 160 D CA 0.379 54.456 54.000 0.128 0.000 0.850 160 D CB 0.253 41.169 40.800 0.192 0.000 0.922 160 D HN 0.380 nan 8.370 nan 0.000 0.516 161 L N -4.764 116.342 121.223 -0.196 0.000 2.518 161 L HA 0.713 5.053 4.340 -0.001 0.000 0.257 161 L C 0.502 177.060 176.870 -0.521 0.000 0.980 161 L CA -1.066 53.376 54.840 -0.663 0.000 0.837 161 L CB 1.646 42.912 42.059 -1.322 0.000 1.410 161 L HN -0.331 nan 8.230 nan 0.000 0.410 162 A N 0.891 123.289 122.820 -0.703 0.000 1.969 162 A HA 0.149 4.468 4.320 -0.001 0.000 0.218 162 A C 1.026 178.451 177.584 -0.265 0.000 1.169 162 A CA 0.856 52.711 52.037 -0.303 0.000 0.635 162 A CB -0.235 18.610 19.000 -0.259 0.000 0.810 162 A HN 0.630 nan 8.150 nan 0.000 0.445 163 R N -0.517 119.737 120.500 -0.411 0.000 2.868 163 R HA 0.218 4.557 4.340 -0.001 0.000 0.289 163 R C -2.431 173.651 176.300 -0.363 0.000 1.443 163 R CA -1.890 54.038 56.100 -0.287 0.000 1.651 163 R CB 0.304 30.494 30.300 -0.184 0.000 1.242 163 R HN 0.334 nan 8.270 nan 0.000 0.621 164 P HA -0.156 nan 4.420 nan 0.000 0.216 164 P C 0.833 178.145 177.300 0.020 0.000 1.153 164 P CA 1.022 63.939 63.100 -0.304 0.000 0.848 164 P CB 0.481 32.111 31.700 -0.116 0.000 0.787 165 K N 0.707 121.114 120.400 0.013 0.000 2.026 165 K HA -0.125 4.194 4.320 -0.001 0.000 0.208 165 K C 2.052 178.689 176.600 0.062 0.000 1.048 165 K CA 1.383 57.704 56.287 0.057 0.000 0.929 165 K CB -0.881 31.637 32.500 0.031 0.000 0.713 165 K HN 0.343 nan 8.250 nan 0.000 0.439 166 E N 0.690 120.907 120.200 0.029 0.000 2.268 166 E HA -0.076 4.273 4.350 -0.001 0.000 0.195 166 E C 0.908 177.564 176.600 0.093 0.000 0.995 166 E CA 0.528 56.959 56.400 0.050 0.000 0.836 166 E CB 0.009 29.730 29.700 0.034 0.000 0.763 166 E HN 0.276 nan 8.360 nan 0.000 0.491 167 N N 0.088 118.852 118.700 0.106 0.000 2.214 167 N HA 0.015 4.755 4.740 -0.001 0.000 0.214 167 N C 0.989 176.682 175.510 0.305 0.000 1.132 167 N CA 0.210 53.383 53.050 0.206 0.000 0.856 167 N CB 0.839 39.402 38.487 0.127 0.000 1.020 167 N HN 0.059 nan 8.380 nan 0.000 0.509 168 S N 1.399 117.241 115.700 0.236 0.000 2.440 168 S HA -0.147 4.322 4.470 -0.001 0.000 0.238 168 S C 1.111 175.780 174.600 0.115 0.000 1.010 168 S CA 0.967 59.264 58.200 0.163 0.000 0.972 168 S CB -0.273 62.985 63.200 0.097 0.000 0.774 168 S HN 0.390 nan 8.310 nan 0.000 0.501 169 N N 0.205 118.983 118.700 0.130 0.000 2.351 169 N HA 0.245 4.984 4.740 -0.001 0.000 0.254 169 N C -0.880 174.706 175.510 0.127 0.000 1.241 169 N CA -0.385 52.728 53.050 0.105 0.000 0.883 169 N CB 0.229 38.762 38.487 0.077 0.000 1.202 169 N HN 0.267 nan 8.380 nan 0.000 0.512 170 V N 0.698 120.725 119.914 0.188 0.000 2.398 170 V HA 0.343 4.462 4.120 -0.001 0.000 0.286 170 V C 0.474 176.700 176.094 0.220 0.000 1.026 170 V CA -1.032 61.391 62.300 0.205 0.000 0.868 170 V CB 1.359 33.355 31.823 0.288 0.000 0.982 170 V HN 0.343 nan 8.190 nan 0.000 0.443 171 S N 3.888 119.666 115.700 0.130 0.000 2.575 171 S HA 0.352 4.821 4.470 -0.001 0.000 0.295 171 S C 1.311 175.984 174.600 0.123 0.000 1.267 171 S CA 1.197 59.458 58.200 0.102 0.000 1.074 171 S CB -0.113 63.102 63.200 0.026 0.000 0.829 171 S HN 1.770 nan 8.310 nan 0.000 0.497 172 G N 3.764 112.687 108.800 0.205 0.000 2.278 172 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.210 172 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.210 172 G C 0.190 175.490 174.900 0.667 0.000 1.000 172 G CA 0.191 45.487 45.100 0.326 0.000 0.635 172 G HN 0.840 nan 8.290 nan 0.000 0.495 173 F N 2.028 122.196 119.950 0.364 0.000 2.837 173 F HA 0.573 5.099 4.527 -0.001 0.000 0.328 173 F C 0.611 176.513 175.800 0.168 0.000 1.173 173 F CA -1.117 57.033 58.000 0.249 0.000 1.160 173 F CB 0.172 39.255 39.000 0.139 0.000 1.115 173 F HN 0.059 nan 8.300 nan 0.000 0.512 174 L N 2.614 123.922 121.223 0.141 0.000 2.426 174 L HA 0.152 4.491 4.340 -0.001 0.000 0.271 174 L C -1.001 175.846 176.870 -0.039 0.000 1.169 174 L CA -1.334 53.531 54.840 0.041 0.000 0.836 174 L CB 0.351 42.459 42.059 0.082 0.000 1.112 174 L HN -0.053 nan 8.230 nan 0.000 0.465 175 P HA -0.240 nan 4.420 nan 0.000 0.217 175 P C 1.709 179.019 177.300 0.016 0.000 1.158 175 P CA 1.028 64.089 63.100 -0.065 0.000 0.887 175 P CB 0.193 31.868 31.700 -0.041 0.000 0.792 176 V N -0.157 119.789 119.914 0.054 0.000 2.392 176 V HA -0.284 3.835 4.120 -0.001 0.000 0.249 176 V C 2.070 178.270 176.094 0.177 0.000 1.059 176 V CA 2.091 64.452 62.300 0.103 0.000 1.051 176 V CB -0.861 31.019 31.823 0.095 0.000 0.658 176 V HN 0.122 nan 8.190 nan 0.000 0.455 177 E N -0.536 119.776 120.200 0.186 0.000 2.046 177 E HA -0.167 4.182 4.350 -0.001 0.000 0.190 177 E C 2.411 179.190 176.600 0.298 0.000 0.982 177 E CA 1.134 57.716 56.400 0.302 0.000 0.800 177 E CB -0.180 29.690 29.700 0.283 0.000 0.756 177 E HN 0.549 nan 8.360 nan 0.000 0.449 178 R N 0.589 121.203 120.500 0.190 0.000 2.096 178 R HA -0.094 4.245 4.340 -0.001 0.000 0.235 178 R C 2.310 178.717 176.300 0.179 0.000 1.127 178 R CA 1.151 57.366 56.100 0.191 0.000 0.968 178 R CB -0.282 30.032 30.300 0.022 0.000 0.861 178 R HN 0.103 nan 8.270 nan 0.000 0.440 179 A N 0.175 123.073 122.820 0.130 0.000 1.969 179 A HA -0.181 4.138 4.320 -0.001 0.000 0.218 179 A C 1.844 179.477 177.584 0.081 0.000 1.169 179 A CA 0.904 52.998 52.037 0.095 0.000 0.635 179 A CB -0.697 18.351 19.000 0.080 0.000 0.810 179 A HN 0.602 nan 8.150 nan 0.000 0.445 180 W N 0.716 122.017 121.300 0.001 0.000 2.363 180 W HA -0.139 4.521 4.660 -0.001 0.000 0.296 180 W C 1.666 178.088 176.519 -0.163 0.000 1.212 180 W CA 1.832 59.131 57.345 -0.077 0.000 1.260 180 W CB -0.155 29.251 29.460 -0.091 0.000 1.131 180 W HN 0.294 nan 8.180 nan 0.000 0.530 181 I N 0.531 120.984 120.570 -0.195 0.000 2.226 181 I HA -0.314 3.855 4.170 -0.001 0.000 0.245 181 I C 2.145 177.968 176.117 -0.490 0.000 1.100 181 I CA 1.677 62.685 61.300 -0.486 0.000 1.374 181 I CB -0.738 37.018 38.000 -0.406 0.000 1.057 181 I HN -0.100 nan 8.210 nan 0.000 0.413 182 D N 1.127 121.415 120.400 -0.187 0.000 2.116 182 D HA -0.267 4.372 4.640 -0.001 0.000 0.193 182 D C 2.062 178.250 176.300 -0.187 0.000 0.998 182 D CA 1.559 55.525 54.000 -0.056 0.000 0.836 182 D CB -0.249 40.580 40.800 0.049 0.000 0.951 182 D HN 0.336 nan 8.370 nan 0.000 0.449 183 K N -0.346 119.891 120.400 -0.272 0.000 2.097 183 K HA -0.150 4.169 4.320 -0.001 0.000 0.205 183 K C 2.097 178.492 176.600 -0.341 0.000 1.050 183 K CA 0.627 56.746 56.287 -0.280 0.000 0.938 183 K CB -0.230 32.097 32.500 -0.288 0.000 0.718 183 K HN 0.007 nan 8.250 nan 0.000 0.442 184 F N 1.698 121.141 119.950 -0.845 0.000 2.146 184 F HA -0.051 4.475 4.527 -0.001 0.000 0.298 184 F C 1.613 177.191 175.800 -0.370 0.000 1.096 184 F CA 1.074 58.561 58.000 -0.854 0.000 1.275 184 F CB -0.437 37.644 39.000 -1.531 0.000 1.008 184 F HN -0.029 nan 8.300 nan 0.000 0.480 185 I N 0.472 120.756 120.570 -0.476 0.000 2.179 185 I HA -0.280 3.890 4.170 -0.001 0.000 0.242 185 I C 2.199 178.208 176.117 -0.179 0.000 1.088 185 I CA 1.680 62.773 61.300 -0.345 0.000 1.357 185 I CB -0.542 37.326 38.000 -0.219 0.000 1.051 185 I HN 0.125 nan 8.210 nan 0.000 0.409 186 E N 0.559 120.673 120.200 -0.143 0.000 2.265 186 E HA -0.179 4.170 4.350 -0.001 0.000 0.196 186 E C 1.467 178.016 176.600 -0.085 0.000 0.996 186 E CA 0.623 56.965 56.400 -0.097 0.000 0.832 186 E CB -0.218 29.435 29.700 -0.079 0.000 0.756 186 E HN 0.480 nan 8.360 nan 0.000 0.491 187 N N -0.132 118.535 118.700 -0.055 0.000 2.521 187 N HA -0.045 4.694 4.740 -0.001 0.000 0.188 187 N C 0.612 176.032 175.510 -0.150 0.000 1.146 187 N CA 0.804 53.853 53.050 -0.003 0.000 0.893 187 N CB 0.741 39.318 38.487 0.150 0.000 0.975 187 N HN 0.253 nan 8.380 nan 0.000 0.451 188 G N 0.213 108.862 108.800 -0.253 0.000 2.155 188 G HA2 -0.182 3.777 3.960 -0.001 0.000 0.135 188 G HA3 -0.182 3.777 3.960 -0.001 0.000 0.135 188 G C -0.837 173.654 174.900 -0.682 0.000 1.023 188 G CA -0.568 44.264 45.100 -0.448 0.000 0.688 188 G HN 0.264 nan 8.290 nan 0.000 0.499 189 Y N -1.164 119.005 120.300 -0.218 0.000 2.536 189 Y HA 0.700 5.249 4.550 -0.001 0.000 0.347 189 Y C 0.238 176.042 175.900 -0.160 0.000 1.000 189 Y CA -1.351 56.607 58.100 -0.237 0.000 1.051 189 Y CB 2.418 40.526 38.460 -0.586 0.000 1.259 189 Y HN 0.100 nan 8.280 nan 0.000 0.468 190 V N 1.648 121.654 119.914 0.154 0.000 2.487 190 V HA 0.191 4.310 4.120 -0.001 0.000 0.298 190 V C -0.762 175.337 176.094 0.009 0.000 1.028 190 V CA -0.965 61.378 62.300 0.072 0.000 0.860 190 V CB 1.722 33.565 31.823 0.033 0.000 0.991 190 V HN 0.725 nan 8.190 nan 0.000 0.427 191 D N 3.595 123.884 120.400 -0.186 0.000 2.359 191 D HA 0.043 4.682 4.640 -0.001 0.000 0.250 191 D C 1.546 177.754 176.300 -0.152 0.000 1.264 191 D CA 0.496 54.158 54.000 -0.562 0.000 0.911 191 D CB 1.545 42.165 40.800 -0.300 0.000 1.056 191 D HN 0.773 nan 8.370 nan 0.000 0.499 192 T N 1.656 116.174 114.554 -0.059 0.000 2.788 192 T HA -0.225 4.124 4.350 -0.001 0.000 0.268 192 T C 1.898 176.762 174.700 0.274 0.000 1.044 192 T CA 0.555 62.743 62.100 0.147 0.000 1.139 192 T CB -0.591 68.409 68.868 0.220 0.000 0.867 192 T HN 0.374 nan 8.240 nan 0.000 0.454 193 F N 2.728 122.750 119.950 0.120 0.000 2.161 193 F HA 0.013 4.540 4.527 -0.001 0.000 0.300 193 F C 2.317 178.215 175.800 0.163 0.000 1.089 193 F CA 1.037 59.136 58.000 0.164 0.000 1.282 193 F CB -0.175 38.871 39.000 0.078 0.000 1.010 193 F HN -0.045 nan 8.300 nan 0.000 0.485 194 R N 0.024 120.564 120.500 0.065 0.000 2.280 194 R HA -0.021 4.318 4.340 -0.001 0.000 0.207 194 R C 2.017 178.243 176.300 -0.123 0.000 1.043 194 R CA 0.760 56.831 56.100 -0.049 0.000 1.006 194 R CB -0.917 29.420 30.300 0.061 0.000 0.885 194 R HN 0.433 nan 8.270 nan 0.000 0.467 195 M N -1.102 118.416 119.600 -0.137 0.000 2.374 195 M HA -0.064 4.415 4.480 -0.001 0.000 0.264 195 M C 0.680 176.627 176.300 -0.588 0.000 1.067 195 M CA 1.637 56.708 55.300 -0.382 0.000 1.103 195 M CB 0.033 32.314 32.600 -0.531 0.000 1.402 195 M HN -0.003 nan 8.290 nan 0.000 0.444 196 F N -1.912 117.917 119.950 -0.203 0.000 2.778 196 F HA 0.269 4.795 4.527 -0.001 0.000 0.314 196 F C 0.525 176.157 175.800 -0.281 0.000 1.073 196 F CA -0.421 57.455 58.000 -0.207 0.000 1.218 196 F CB 0.545 39.440 39.000 -0.174 0.000 1.037 196 F HN -0.034 nan 8.300 nan 0.000 0.594 197 N N -0.151 118.380 118.700 -0.282 0.000 2.500 197 N HA 0.127 4.866 4.740 -0.001 0.000 0.291 197 N C -0.207 175.128 175.510 -0.292 0.000 1.092 197 N CA 0.115 52.943 53.050 -0.370 0.000 0.890 197 N CB 1.596 39.655 38.487 -0.714 0.000 1.466 197 N HN -0.046 nan 8.380 nan 0.000 0.507 198 S N 0.680 116.299 115.700 -0.136 0.000 2.568 198 S HA 0.234 4.703 4.470 -0.001 0.000 0.232 198 S C -0.022 174.565 174.600 -0.022 0.000 0.975 198 S CA -0.501 57.660 58.200 -0.065 0.000 0.949 198 S CB 0.149 63.317 63.200 -0.054 0.000 0.829 198 S HN 0.373 nan 8.310 nan 0.000 0.479 199 D N 4.435 124.824 120.400 -0.019 0.000 2.372 199 D HA 0.335 4.974 4.640 -0.001 0.000 0.243 199 D C -2.031 174.277 176.300 0.014 0.000 1.121 199 D CA -1.159 52.843 54.000 0.003 0.000 0.898 199 D CB 0.711 41.516 40.800 0.008 0.000 1.202 199 D HN 0.230 nan 8.370 nan 0.000 0.428 200 P HA 0.218 nan 4.420 nan 0.000 0.282 200 P C 0.519 177.733 177.300 -0.143 0.000 1.287 200 P CA -0.347 62.730 63.100 -0.039 0.000 0.792 200 P CB 0.588 32.286 31.700 -0.003 0.000 1.163 201 G N -1.104 107.502 108.800 -0.322 0.000 2.153 201 G HA2 -0.175 3.784 3.960 -0.001 0.000 0.252 201 G HA3 -0.175 3.784 3.960 -0.001 0.000 0.252 201 G C -0.071 174.272 174.900 -0.930 0.000 0.994 201 G CA -0.123 44.609 45.100 -0.614 0.000 0.698 201 G HN 0.574 nan 8.290 nan 0.000 0.521 202 Q N -0.093 119.183 119.800 -0.873 0.000 2.431 202 Q HA 0.602 4.941 4.340 -0.001 0.000 0.249 202 Q C -0.434 175.224 176.000 -0.571 0.000 1.025 202 Q CA -0.120 55.400 55.803 -0.473 0.000 0.835 202 Q CB 0.685 29.421 28.738 -0.003 0.000 1.207 202 Q HN 0.622 nan 8.270 nan 0.000 0.490 203 Y N -0.661 119.553 120.300 -0.144 0.000 2.602 203 Y HA 0.402 4.951 4.550 -0.001 0.000 0.342 203 Y C 1.266 176.845 175.900 -0.535 0.000 1.029 203 Y CA -0.972 56.910 58.100 -0.364 0.000 1.080 203 Y CB 2.103 40.265 38.460 -0.497 0.000 1.284 203 Y HN 0.473 nan 8.280 nan 0.000 0.485 204 T N -3.949 110.337 114.554 -0.446 0.000 3.058 204 T HA 0.138 4.488 4.350 -0.001 0.000 0.278 204 T C -0.856 173.563 174.700 -0.468 0.000 0.974 204 T CA -0.200 61.670 62.100 -0.384 0.000 0.893 204 T CB 0.130 68.920 68.868 -0.130 0.000 1.138 204 T HN 0.597 nan 8.240 nan 0.000 0.529 205 W N 0.744 121.433 121.300 -1.019 0.000 3.138 205 W HA 0.644 5.303 4.660 -0.002 0.000 0.331 205 W C -2.509 173.494 176.519 -0.859 0.000 1.166 205 W CA -1.343 55.488 57.345 -0.857 0.000 1.212 205 W CB 1.295 30.251 29.460 -0.839 0.000 1.399 205 W HN 0.070 nan 8.180 nan 0.000 0.514 206 W N 4.254 124.765 121.300 -1.315 0.000 3.129 206 W HA 0.346 5.005 4.660 -0.001 0.000 0.333 206 W C -0.225 175.205 176.519 -1.815 0.000 1.141 206 W CA -1.199 55.415 57.345 -1.218 0.000 1.224 206 W CB 2.007 31.116 29.460 -0.586 0.000 1.393 206 W HN 0.293 nan 8.180 nan 0.000 0.499 207 S N 1.431 116.350 115.700 -1.301 0.000 2.533 207 S HA 0.041 4.511 4.470 -0.001 0.000 0.282 207 S C 0.864 175.254 174.600 -0.349 0.000 1.304 207 S CA 0.160 57.888 58.200 -0.787 0.000 1.063 207 S CB 0.365 63.407 63.200 -0.263 0.000 0.881 207 S HN 0.401 nan 8.310 nan 0.000 0.493 208 Y N 3.573 123.774 120.300 -0.165 0.000 2.181 208 Y HA -0.124 4.426 4.550 -0.001 0.000 0.288 208 Y C 2.676 178.548 175.900 -0.047 0.000 1.146 208 Y CA 1.377 59.430 58.100 -0.078 0.000 1.164 208 Y CB -0.070 38.377 38.460 -0.021 0.000 0.982 208 Y HN 0.637 nan 8.280 nan 0.000 0.515 209 R N -0.526 120.064 120.500 0.151 0.000 2.117 209 R HA -0.163 4.177 4.340 -0.001 0.000 0.243 209 R C 1.916 178.253 176.300 0.061 0.000 1.143 209 R CA 1.893 58.052 56.100 0.099 0.000 0.968 209 R CB -0.452 29.907 30.300 0.097 0.000 0.863 209 R HN 0.339 nan 8.270 nan 0.000 0.444 210 T N -3.298 111.282 114.554 0.043 0.000 3.134 210 T HA 0.231 4.580 4.350 -0.001 0.000 0.260 210 T C 0.262 174.972 174.700 0.015 0.000 1.027 210 T CA -0.443 61.676 62.100 0.031 0.000 0.913 210 T CB 0.360 69.251 68.868 0.037 0.000 1.046 210 T HN 0.093 nan 8.240 nan 0.000 0.553 211 R N -0.082 120.426 120.500 0.013 0.000 3.531 211 R HA -0.180 4.160 4.340 -0.001 0.000 0.280 211 R C 1.178 177.457 176.300 -0.035 0.000 1.130 211 R CA 0.711 56.807 56.100 -0.007 0.000 0.757 211 R CB -1.956 28.341 30.300 -0.005 0.000 1.218 211 R HN 0.656 nan 8.270 nan 0.000 0.454 212 A N -0.307 122.489 122.820 -0.039 0.000 2.019 212 A HA -0.131 4.189 4.320 -0.001 0.000 0.219 212 A C 1.993 179.556 177.584 -0.036 0.000 1.164 212 A CA 1.566 53.599 52.037 -0.007 0.000 0.644 212 A CB -0.336 18.666 19.000 0.003 0.000 0.805 212 A HN 0.479 nan 8.150 nan 0.000 0.449 213 R N 0.419 120.783 120.500 -0.226 0.000 2.075 213 R HA -0.167 4.172 4.340 -0.001 0.000 0.232 213 R C 2.176 178.202 176.300 -0.457 0.000 1.126 213 R CA 1.628 57.317 56.100 -0.686 0.000 0.963 213 R CB -0.280 29.521 30.300 -0.831 0.000 0.858 213 R HN 0.817 nan 8.270 nan 0.000 0.435 214 E N -0.023 120.029 120.200 -0.247 0.000 2.204 214 E HA -0.224 4.125 4.350 -0.001 0.000 0.195 214 E C 1.301 177.847 176.600 -0.090 0.000 0.990 214 E CA 1.088 57.394 56.400 -0.156 0.000 0.821 214 E CB -0.108 29.533 29.700 -0.099 0.000 0.750 214 E HN 0.292 nan 8.360 nan 0.000 0.477 215 R N 0.486 120.954 120.500 -0.054 0.000 2.359 215 R HA 0.087 4.426 4.340 -0.001 0.000 0.231 215 R C 0.057 176.400 176.300 0.072 0.000 0.913 215 R CA 0.296 56.400 56.100 0.007 0.000 1.075 215 R CB -0.104 30.207 30.300 0.018 0.000 1.087 215 R HN 0.107 nan 8.270 nan 0.000 0.515 216 N N 0.295 119.043 118.700 0.080 0.000 2.716 216 N HA -0.162 4.577 4.740 -0.001 0.000 0.250 216 N C -1.192 174.574 175.510 0.426 0.000 1.033 216 N CA 0.424 53.677 53.050 0.337 0.000 0.727 216 N CB -0.692 37.989 38.487 0.322 0.000 0.950 216 N HN -0.015 nan 8.380 nan 0.000 0.541 217 V N 0.515 120.609 119.914 0.300 0.000 2.222 217 V HA 0.593 4.712 4.120 -0.001 0.000 0.253 217 V C 1.416 177.526 176.094 0.026 0.000 1.210 217 V CA 0.224 62.586 62.300 0.103 0.000 1.079 217 V CB 0.404 32.262 31.823 0.059 0.000 1.265 217 V HN 0.462 nan 8.190 nan 0.000 0.494 218 G N 1.926 110.464 108.800 -0.436 0.000 3.013 218 G HA2 0.719 4.678 3.960 -0.001 0.000 0.278 218 G HA3 0.719 4.678 3.960 -0.001 0.000 0.278 218 G C -1.989 172.310 174.900 -1.001 0.000 1.353 218 G CA -0.638 43.981 45.100 -0.801 0.000 1.043 218 G HN 0.396 nan 8.290 nan 0.000 0.523 219 W N -1.094 119.757 121.300 -0.747 0.000 3.032 219 W HA 0.622 5.282 4.660 -0.001 0.000 0.335 219 W C 0.001 176.416 176.519 -0.174 0.000 1.154 219 W CA -1.120 56.007 57.345 -0.365 0.000 1.204 219 W CB 1.796 31.206 29.460 -0.084 0.000 1.416 219 W HN 0.425 nan 8.180 nan 0.000 0.521 220 R N 2.768 123.376 120.500 0.179 0.000 2.235 220 R HA 0.401 4.740 4.340 -0.001 0.000 0.338 220 R C 0.139 176.412 176.300 -0.045 0.000 1.087 220 R CA 0.019 56.099 56.100 -0.032 0.000 0.948 220 R CB -0.008 30.211 30.300 -0.136 0.000 1.099 220 R HN 0.753 nan 8.270 nan 0.000 0.483 221 L N 2.011 123.233 121.223 -0.001 0.000 2.638 221 L HA 0.270 4.610 4.340 -0.001 0.000 0.232 221 L C -0.114 176.910 176.870 0.257 0.000 1.099 221 L CA 0.113 55.068 54.840 0.192 0.000 0.883 221 L CB 0.385 42.536 42.059 0.155 0.000 1.136 221 L HN 0.486 nan 8.230 nan 0.000 0.492 222 D N -0.277 120.128 120.400 0.009 0.000 2.278 222 D HA 0.472 5.112 4.640 -0.001 0.000 0.245 222 D C -1.265 174.994 176.300 -0.068 0.000 1.052 222 D CA -0.118 53.972 54.000 0.150 0.000 0.834 222 D CB 2.053 42.933 40.800 0.132 0.000 1.194 222 D HN -0.154 nan 8.370 nan 0.000 0.481 223 Y N 0.249 120.674 120.300 0.208 0.000 2.553 223 Y HA 0.434 4.983 4.550 -0.001 0.000 0.347 223 Y C -0.623 175.338 175.900 0.102 0.000 1.019 223 Y CA -1.083 57.067 58.100 0.083 0.000 1.032 223 Y CB 1.637 40.046 38.460 -0.085 0.000 1.284 223 Y HN 0.234 nan 8.280 nan 0.000 0.466 224 F N 2.317 122.419 119.950 0.254 0.000 2.426 224 F HA 0.557 5.083 4.527 -0.001 0.000 0.348 224 F C -0.954 174.921 175.800 0.125 0.000 1.124 224 F CA -0.630 57.536 58.000 0.278 0.000 1.008 224 F CB 0.723 39.836 39.000 0.188 0.000 1.139 224 F HN 0.246 nan 8.300 nan 0.000 0.452 225 F N 3.016 123.259 119.950 0.488 0.000 2.492 225 F HA 0.728 5.254 4.527 -0.001 0.000 0.327 225 F C -0.105 175.935 175.800 0.399 0.000 1.079 225 F CA -1.050 57.157 58.000 0.344 0.000 0.967 225 F CB 1.821 40.987 39.000 0.278 0.000 1.169 225 F HN 0.189 nan 8.300 nan 0.000 0.472 226 V N -0.134 120.081 119.914 0.502 0.000 3.001 226 V HA 0.567 4.687 4.120 -0.001 0.000 0.314 226 V C -0.685 175.692 176.094 0.471 0.000 1.099 226 V CA -1.268 61.329 62.300 0.495 0.000 0.989 226 V CB 1.757 33.829 31.823 0.414 0.000 1.040 226 V HN 0.792 nan 8.190 nan 0.000 0.434 227 N N 1.613 120.584 118.700 0.452 0.000 2.479 227 N HA -0.000 4.739 4.740 -0.001 0.000 0.257 227 N C 0.820 176.384 175.510 0.091 0.000 1.232 227 N CA 0.437 53.567 53.050 0.133 0.000 0.920 227 N CB 1.166 39.685 38.487 0.053 0.000 1.105 227 N HN 1.001 nan 8.380 nan 0.000 0.444 228 E N 1.295 121.451 120.200 -0.072 0.000 2.153 228 E HA -0.250 4.100 4.350 -0.001 0.000 0.194 228 E C 0.379 176.995 176.600 0.027 0.000 0.988 228 E CA 1.342 57.725 56.400 -0.029 0.000 0.811 228 E CB -0.270 29.374 29.700 -0.093 0.000 0.746 228 E HN 0.688 nan 8.360 nan 0.000 0.466 229 E N -0.188 120.036 120.200 0.040 0.000 2.401 229 E HA -0.094 4.255 4.350 -0.001 0.000 0.199 229 E C 0.931 177.656 176.600 0.208 0.000 1.023 229 E CA 0.733 57.186 56.400 0.088 0.000 0.859 229 E CB -0.135 29.603 29.700 0.064 0.000 0.780 229 E HN 0.336 nan 8.360 nan 0.000 0.523 230 F N 0.533 120.504 119.950 0.035 0.000 2.706 230 F HA 0.227 4.753 4.527 -0.001 0.000 0.308 230 F C 1.544 177.378 175.800 0.057 0.000 1.095 230 F CA -0.223 57.817 58.000 0.066 0.000 1.244 230 F CB 0.350 39.413 39.000 0.105 0.000 1.063 230 F HN -0.148 nan 8.300 nan 0.000 0.582 231 K N -0.315 120.112 120.400 0.044 0.000 2.209 231 K HA -0.039 4.280 4.320 -0.001 0.000 0.204 231 K C 2.027 178.567 176.600 -0.100 0.000 1.048 231 K CA 1.638 57.900 56.287 -0.042 0.000 0.940 231 K CB -1.017 31.476 32.500 -0.012 0.000 0.729 231 K HN 0.219 nan 8.250 nan 0.000 0.451 232 G N 1.314 110.065 108.800 -0.082 0.000 2.498 232 G HA2 -0.164 3.795 3.960 -0.001 0.000 0.219 232 G HA3 -0.164 3.795 3.960 -0.001 0.000 0.219 232 G C 1.142 175.972 174.900 -0.117 0.000 1.119 232 G CA 0.226 45.281 45.100 -0.076 0.000 0.766 232 G HN 0.177 nan 8.290 nan 0.000 0.552 233 K N 0.196 120.439 120.400 -0.261 0.000 2.426 233 K HA 0.180 4.500 4.320 -0.001 0.000 0.193 233 K C 0.526 176.959 176.600 -0.278 0.000 1.028 233 K CA -0.165 55.929 56.287 -0.322 0.000 1.047 233 K CB 0.305 32.456 32.500 -0.582 0.000 0.821 233 K HN 0.187 nan 8.250 nan 0.000 0.513 234 V N 3.204 122.996 119.914 -0.203 0.000 2.405 234 V HA 0.067 4.187 4.120 -0.001 0.000 0.264 234 V C 1.096 177.257 176.094 0.111 0.000 1.048 234 V CA 0.034 62.300 62.300 -0.056 0.000 0.966 234 V CB 1.047 32.891 31.823 0.035 0.000 1.015 234 V HN 0.024 nan 8.190 nan 0.000 0.477 235 K N 3.704 124.122 120.400 0.030 0.000 2.308 235 K HA 0.269 4.588 4.320 -0.001 0.000 0.197 235 K C 0.758 177.238 176.600 -0.199 0.000 1.049 235 K CA 0.438 56.739 56.287 0.024 0.000 0.991 235 K CB 0.401 32.876 32.500 -0.042 0.000 0.836 235 K HN 0.579 nan 8.250 nan 0.000 0.500 236 R N -0.467 119.808 120.500 -0.374 0.000 2.634 236 R HA 0.253 4.592 4.340 -0.001 0.000 0.263 236 R C -1.689 174.415 176.300 -0.328 0.000 1.060 236 R CA -0.164 55.486 56.100 -0.749 0.000 0.898 236 R CB 1.717 31.728 30.300 -0.481 0.000 1.253 236 R HN -0.060 nan 8.270 nan 0.000 0.461 237 S N 3.577 119.089 115.700 -0.314 0.000 2.677 237 S HA 0.699 5.168 4.470 -0.001 0.000 0.283 237 S C -1.814 173.064 174.600 0.463 0.000 1.159 237 S CA -0.605 57.709 58.200 0.189 0.000 1.001 237 S CB 0.532 63.892 63.200 0.267 0.000 1.032 237 S HN 0.548 nan 8.310 nan 0.000 0.487 238 W N 4.212 125.601 121.300 0.149 0.000 3.018 238 W HA 0.812 5.471 4.660 -0.001 0.000 0.352 238 W C -2.266 174.349 176.519 0.160 0.000 1.230 238 W CA -1.197 56.289 57.345 0.234 0.000 1.162 238 W CB 0.584 30.092 29.460 0.079 0.000 1.483 238 W HN 0.454 nan 8.180 nan 0.000 0.584 239 I N 2.505 123.164 120.570 0.149 0.000 2.406 239 I HA 0.210 4.379 4.170 -0.001 0.000 0.290 239 I C -0.506 175.632 176.117 0.035 0.000 0.999 239 I CA -1.107 60.146 61.300 -0.078 0.000 1.124 239 I CB 1.610 39.526 38.000 -0.141 0.000 1.289 239 I HN 0.290 nan 8.210 nan 0.000 0.441 240 L N 5.929 127.100 121.223 -0.086 0.000 2.480 240 L HA 0.181 4.521 4.340 -0.001 0.000 0.243 240 L C 1.573 178.441 176.870 -0.002 0.000 1.315 240 L CA 0.519 55.363 54.840 0.007 0.000 1.231 240 L CB -0.336 41.691 42.059 -0.055 0.000 1.444 240 L HN 0.602 nan 8.230 nan 0.000 0.409 241 S N -0.084 115.666 115.700 0.082 0.000 2.407 241 S HA -0.191 4.278 4.470 -0.001 0.000 0.235 241 S C 1.220 175.830 174.600 0.016 0.000 1.036 241 S CA 1.605 59.877 58.200 0.121 0.000 1.013 241 S CB -0.066 63.217 63.200 0.138 0.000 0.820 241 S HN 0.611 nan 8.310 nan 0.000 0.476 242 D N 0.442 120.841 120.400 -0.002 0.000 2.349 242 D HA 0.143 4.782 4.640 -0.001 0.000 0.214 242 D C -0.128 176.132 176.300 -0.067 0.000 1.063 242 D CA 0.129 54.107 54.000 -0.037 0.000 0.847 242 D CB 0.223 41.025 40.800 0.003 0.000 0.933 242 D HN 0.158 nan 8.370 nan 0.000 0.513 243 V N 3.040 122.874 119.914 -0.133 0.000 2.427 243 V HA 0.098 4.217 4.120 -0.001 0.000 0.268 243 V C 0.645 176.613 176.094 -0.210 0.000 1.046 243 V CA -0.106 62.032 62.300 -0.270 0.000 0.970 243 V CB 0.762 32.200 31.823 -0.641 0.000 1.001 243 V HN -0.020 nan 8.190 nan 0.000 0.476 244 M N 2.779 122.336 119.600 -0.071 0.000 2.531 244 M HA 0.666 5.145 4.480 -0.001 0.000 0.262 244 M C 1.373 177.799 176.300 0.210 0.000 1.168 244 M CA 0.071 55.400 55.300 0.048 0.000 0.926 244 M CB 0.557 33.174 32.600 0.028 0.000 1.445 244 M HN 0.786 nan 8.290 nan 0.000 0.531 245 G N -0.205 108.727 108.800 0.220 0.000 2.253 245 G HA2 -0.163 3.796 3.960 -0.001 0.000 0.209 245 G HA3 -0.163 3.796 3.960 -0.001 0.000 0.209 245 G C 0.189 175.216 174.900 0.212 0.000 0.997 245 G CA 0.329 45.565 45.100 0.227 0.000 0.640 245 G HN 0.891 nan 8.290 nan 0.000 0.496 246 S N -0.238 115.645 115.700 0.306 0.000 2.697 246 S HA 0.540 5.009 4.470 -0.001 0.000 0.289 246 S C 0.640 175.369 174.600 0.213 0.000 1.149 246 S CA 0.696 59.050 58.200 0.257 0.000 0.850 246 S CB 1.573 64.865 63.200 0.154 0.000 1.151 246 S HN 0.390 nan 8.310 nan 0.000 0.491 247 D N 0.051 120.468 120.400 0.029 0.000 2.347 247 D HA 0.032 4.671 4.640 -0.001 0.000 0.213 247 D C 0.276 176.584 176.300 0.014 0.000 0.985 247 D CA 0.781 54.559 54.000 -0.370 0.000 0.879 247 D CB -0.382 39.874 40.800 -0.906 0.000 0.919 247 D HN 0.536 nan 8.370 nan 0.000 0.526 248 H N -0.202 119.042 119.070 0.290 0.000 2.533 248 H HA 0.403 4.959 4.556 -0.001 0.000 0.343 248 H C 0.259 175.884 175.328 0.495 0.000 1.160 248 H CA -0.918 55.362 56.048 0.386 0.000 1.218 248 H CB 1.978 31.948 29.762 0.347 0.000 1.566 248 H HN 0.200 nan 8.280 nan 0.000 0.522 249 C N 1.659 121.234 119.300 0.459 0.000 2.349 249 C HA 0.579 5.038 4.460 -0.001 0.000 0.361 249 C C -2.503 172.360 174.990 -0.213 0.000 1.189 249 C CA -2.432 56.642 59.018 0.093 0.000 2.155 249 C CB 1.509 29.349 27.740 0.167 0.000 2.336 249 C HN 0.478 nan 8.230 nan 0.000 0.540 250 P HA 0.441 nan 4.420 nan 0.000 0.272 250 P C -0.467 176.684 177.300 -0.249 0.000 1.230 250 P CA -0.087 62.676 63.100 -0.562 0.000 0.788 250 P CB 0.360 31.622 31.700 -0.730 0.000 0.949 251 I N -1.911 118.582 120.570 -0.128 0.000 2.846 251 I HA 0.921 5.090 4.170 -0.001 0.000 0.307 251 I C -0.178 175.840 176.117 -0.166 0.000 1.053 251 I CA -1.085 60.117 61.300 -0.162 0.000 1.050 251 I CB 2.461 40.446 38.000 -0.025 0.000 1.239 251 I HN 0.307 nan 8.210 nan 0.000 0.439 252 G N 3.163 111.594 108.800 -0.615 0.000 2.571 252 G HA2 0.702 4.662 3.960 -0.001 0.000 0.304 252 G HA3 0.702 4.662 3.960 -0.001 0.000 0.304 252 G C -2.024 172.350 174.900 -0.876 0.000 1.314 252 G CA -0.668 43.728 45.100 -1.174 0.000 0.975 252 G HN 0.640 nan 8.290 nan 0.000 0.485 253 L N 0.438 121.235 121.223 -0.709 0.000 2.436 253 L HA 0.605 4.944 4.340 -0.001 0.000 0.268 253 L C -0.950 175.875 176.870 -0.075 0.000 0.974 253 L CA -0.618 53.912 54.840 -0.517 0.000 0.826 253 L CB 2.277 43.519 42.059 -1.363 0.000 1.291 253 L HN 0.387 nan 8.230 nan 0.000 0.406 254 E N 4.877 125.110 120.200 0.055 0.000 2.133 254 E HA 0.419 4.768 4.350 -0.001 0.000 0.274 254 E C -1.212 175.347 176.600 -0.069 0.000 0.930 254 E CA -0.397 56.010 56.400 0.012 0.000 0.770 254 E CB 2.546 32.231 29.700 -0.024 0.000 1.104 254 E HN 0.489 nan 8.360 nan 0.000 0.403 255 I N 1.584 122.115 120.570 -0.065 0.000 2.465 255 I HA 0.127 4.296 4.170 -0.001 0.000 0.291 255 I C -0.200 175.903 176.117 -0.024 0.000 1.014 255 I CA -0.576 60.664 61.300 -0.100 0.000 1.093 255 I CB 1.630 39.535 38.000 -0.160 0.000 1.267 255 I HN 0.356 nan 8.210 nan 0.000 0.431 256 E N 8.146 128.320 120.200 -0.044 0.000 2.194 256 E HA 0.501 4.850 4.350 -0.001 0.000 0.284 256 E C -0.571 176.081 176.600 0.088 0.000 1.035 256 E CA -0.230 56.179 56.400 0.015 0.000 0.836 256 E CB 0.494 30.189 29.700 -0.008 0.000 1.070 256 E HN 0.691 nan 8.360 nan 0.000 0.401 257 L N 0.000 121.303 121.223 0.133 0.000 2.949 257 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 257 L CA 0.000 54.962 54.840 0.204 0.000 0.813 257 L CB 0.000 42.178 42.059 0.199 0.000 0.961 257 L HN 0.000 nan 8.230 nan 0.000 0.502