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 3oiy_1_A DATA FIRST_RESID 58 DATA SEQUENCE AEFWNEYEDF RSFFKKKFGK DLTGYQRLWA KRIVQGKSFT MVAPTGVGKT DATA SEQUENCE TFGMMTALWL ARKGKKSALV FPTVTLVKQT LERLQKLADE KVKIFGFYSS DATA SEQUENCE MKKEEKEKFE KSFEEDDYHI LVFSTQFVSK NREKLSQKRF DFVFVDDVDA DATA SEQUENCE VLKASRNIDT LLMMVGIPEE IIRKAFSTIK QGKIYERPKN LKPGILVVSS DATA SEQUENCE ATAKPRGIRP LLFRDLLNFT VGRLVSVARN ITHVRISSRS KEKLVELLEI DATA SEQUENCE FRDGILIFAQ TEEEGKELYE YLKRFKFNVG ETWSEFEKNF EDFKVGKINI DATA SEQUENCE LIGVQAYYGK LTRGVDLPER IKYVIFWGTP SGXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXPDVYTYIQ ASGRSSRILN GVLVKGVSVI FEEDEEIFES LKTRLLLIAE DATA SEQUENCE EEIIEEAEAN WKELVHEVEE SRRRSER 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 58 A HA 0.000 nan 4.320 nan 0.000 0.244 58 A C 0.000 177.712 177.584 0.214 0.000 1.274 58 A CA 0.000 52.119 52.037 0.137 0.000 0.836 58 A CB 0.000 19.075 19.000 0.125 0.000 0.831 59 E N 0.869 121.183 120.200 0.190 0.000 2.413 59 E HA 0.343 4.697 4.350 0.008 0.000 0.263 59 E C 0.272 177.056 176.600 0.307 0.000 1.015 59 E CA 0.781 57.313 56.400 0.219 0.000 0.916 59 E CB 0.258 30.028 29.700 0.118 0.000 0.947 59 E HN 0.823 nan 8.360 nan 0.000 0.440 60 F N 0.774 120.826 119.950 0.170 0.000 2.925 60 F HA 0.225 4.756 4.527 0.008 0.000 0.359 60 F C 1.199 177.117 175.800 0.197 0.000 1.038 60 F CA -0.691 57.408 58.000 0.164 0.000 1.130 60 F CB -0.144 38.928 39.000 0.120 0.000 1.093 60 F HN 0.522 nan 8.300 nan 0.000 0.561 61 W N 3.141 124.101 121.300 -0.566 0.000 2.342 61 W HA -0.197 4.467 4.660 0.008 0.000 0.297 61 W C 1.207 177.705 176.519 -0.035 0.000 1.213 61 W CA 2.168 59.282 57.345 -0.384 0.000 1.251 61 W CB -0.152 29.081 29.460 -0.378 0.000 1.136 61 W HN 0.148 nan 8.180 nan 0.000 0.526 62 N N 0.217 118.972 118.700 0.092 0.000 2.216 62 N HA -0.155 4.590 4.740 0.008 0.000 0.183 62 N C 1.388 176.948 175.510 0.083 0.000 1.017 62 N CA 1.172 54.273 53.050 0.086 0.000 0.861 62 N CB -0.575 37.977 38.487 0.109 0.000 0.986 62 N HN 0.183 nan 8.380 nan 0.000 0.428 63 E N 0.613 120.900 120.200 0.146 0.000 2.106 63 E HA -0.152 4.203 4.350 0.008 0.000 0.192 63 E C 1.784 178.485 176.600 0.168 0.000 0.984 63 E CA 0.547 57.110 56.400 0.272 0.000 0.806 63 E CB -0.460 29.455 29.700 0.357 0.000 0.750 63 E HN 0.466 nan 8.360 nan 0.000 0.458 64 Y N 2.183 122.411 120.300 -0.120 0.000 2.145 64 Y HA -0.168 4.386 4.550 0.008 0.000 0.286 64 Y C 1.939 177.658 175.900 -0.301 0.000 1.145 64 Y CA 1.883 59.784 58.100 -0.332 0.000 1.148 64 Y CB -0.096 37.970 38.460 -0.656 0.000 0.981 64 Y HN 0.023 nan 8.280 nan 0.000 0.507 65 E N -0.367 119.513 120.200 -0.533 0.000 2.150 65 E HA -0.220 4.134 4.350 0.008 0.000 0.193 65 E C 1.932 178.424 176.600 -0.180 0.000 0.985 65 E CA 1.027 57.182 56.400 -0.409 0.000 0.814 65 E CB -0.245 29.352 29.700 -0.172 0.000 0.752 65 E HN 0.587 nan 8.360 nan 0.000 0.466 66 D N 0.244 120.628 120.400 -0.027 0.000 2.097 66 D HA -0.166 4.479 4.640 0.008 0.000 0.195 66 D C 1.819 178.199 176.300 0.133 0.000 0.989 66 D CA 0.784 54.874 54.000 0.151 0.000 0.827 66 D CB -0.001 40.989 40.800 0.317 0.000 0.966 66 D HN 0.072 nan 8.370 nan 0.000 0.456 67 F N 2.123 121.874 119.950 -0.332 0.000 2.075 67 F HA -0.109 4.423 4.527 0.008 0.000 0.297 67 F C 2.572 178.145 175.800 -0.379 0.000 1.113 67 F CA 1.343 58.834 58.000 -0.849 0.000 1.218 67 F CB -0.367 37.928 39.000 -1.176 0.000 0.984 67 F HN -0.200 nan 8.300 nan 0.000 0.472 68 R N -0.033 120.384 120.500 -0.138 0.000 2.103 68 R HA -0.164 4.181 4.340 0.008 0.000 0.242 68 R C 2.317 178.601 176.300 -0.027 0.000 1.142 68 R CA 1.912 57.916 56.100 -0.159 0.000 0.960 68 R CB -0.641 29.355 30.300 -0.507 0.000 0.858 68 R HN 0.317 nan 8.270 nan 0.000 0.439 69 S N 0.207 115.892 115.700 -0.025 0.000 2.371 69 S HA -0.122 4.353 4.470 0.008 0.000 0.224 69 S C 1.441 176.082 174.600 0.068 0.000 1.029 69 S CA 1.116 59.335 58.200 0.033 0.000 0.978 69 S CB -0.372 62.855 63.200 0.045 0.000 0.833 69 S HN 0.389 nan 8.310 nan 0.000 0.466 70 F N 1.637 121.556 119.950 -0.052 0.000 2.102 70 F HA -0.115 4.417 4.527 0.008 0.000 0.298 70 F C 1.859 177.600 175.800 -0.097 0.000 1.105 70 F CA 1.194 59.159 58.000 -0.057 0.000 1.239 70 F CB -0.484 38.515 39.000 -0.002 0.000 0.991 70 F HN 0.200 nan 8.300 nan 0.000 0.474 71 F N 1.346 121.149 119.950 -0.245 0.000 2.069 71 F HA -0.204 4.328 4.527 0.008 0.000 0.298 71 F C 2.605 178.334 175.800 -0.118 0.000 1.113 71 F CA 2.402 60.258 58.000 -0.240 0.000 1.214 71 F CB -0.713 38.200 39.000 -0.144 0.000 0.978 71 F HN -0.081 nan 8.300 nan 0.000 0.474 72 K N 0.300 120.815 120.400 0.193 0.000 2.063 72 K HA -0.267 4.057 4.320 0.008 0.000 0.208 72 K C 2.330 178.899 176.600 -0.052 0.000 1.048 72 K CA 1.816 58.177 56.287 0.124 0.000 0.928 72 K CB -0.238 32.327 32.500 0.108 0.000 0.713 72 K HN 0.227 nan 8.250 nan 0.000 0.442 73 K N 0.382 120.709 120.400 -0.121 0.000 2.002 73 K HA -0.132 4.193 4.320 0.008 0.000 0.209 73 K C 2.026 178.466 176.600 -0.267 0.000 1.048 73 K CA 1.377 57.563 56.287 -0.169 0.000 0.930 73 K CB 0.143 32.559 32.500 -0.139 0.000 0.714 73 K HN -0.044 nan 8.250 nan 0.000 0.438 74 K N -0.232 119.898 120.400 -0.450 0.000 2.044 74 K HA -0.085 4.240 4.320 0.008 0.000 0.204 74 K C 2.040 178.423 176.600 -0.363 0.000 1.049 74 K CA 0.978 56.973 56.287 -0.488 0.000 0.945 74 K CB -0.330 31.678 32.500 -0.820 0.000 0.724 74 K HN 0.168 nan 8.250 nan 0.000 0.440 75 F N 0.699 120.291 119.950 -0.596 0.000 2.293 75 F HA 0.028 4.560 4.527 0.008 0.000 0.297 75 F C 1.339 176.969 175.800 -0.283 0.000 1.089 75 F CA 1.611 59.292 58.000 -0.532 0.000 1.377 75 F CB 0.169 38.586 39.000 -0.971 0.000 1.051 75 F HN 0.301 nan 8.300 nan 0.000 0.511 76 G N 0.697 109.305 108.800 -0.320 0.000 2.232 76 G HA2 -0.243 3.722 3.960 0.008 0.000 0.226 76 G HA3 -0.243 3.722 3.960 0.008 0.000 0.226 76 G C 0.471 175.278 174.900 -0.154 0.000 0.996 76 G CA 0.216 45.143 45.100 -0.288 0.000 0.626 76 G HN 0.457 nan 8.290 nan 0.000 0.509 77 K N 0.360 120.761 120.400 0.000 0.000 2.400 77 K HA 0.519 4.844 4.320 0.008 0.000 0.246 77 K C -0.982 175.886 176.600 0.447 0.000 0.995 77 K CA -1.008 55.416 56.287 0.229 0.000 0.840 77 K CB 1.479 34.157 32.500 0.297 0.000 1.293 77 K HN 0.062 nan 8.250 nan 0.000 0.445 78 D N 1.176 121.760 120.400 0.305 0.000 2.357 78 D HA 0.115 4.760 4.640 0.008 0.000 0.242 78 D C 0.037 176.460 176.300 0.204 0.000 1.153 78 D CA -0.017 54.128 54.000 0.243 0.000 0.918 78 D CB 0.748 41.616 40.800 0.113 0.000 1.181 78 D HN 0.238 nan 8.370 nan 0.000 0.435 79 L N 1.275 122.468 121.223 -0.050 0.000 2.485 79 L HA 0.008 4.352 4.340 0.008 0.000 0.275 79 L C 1.509 178.286 176.870 -0.156 0.000 1.207 79 L CA 0.094 54.720 54.840 -0.357 0.000 0.855 79 L CB 0.309 42.167 42.059 -0.334 0.000 1.114 79 L HN 0.471 nan 8.230 nan 0.000 0.485 80 T N -0.355 114.098 114.554 -0.168 0.000 2.732 80 T HA 0.196 4.551 4.350 0.008 0.000 0.287 80 T C 1.394 175.958 174.700 -0.225 0.000 0.993 80 T CA -0.255 61.766 62.100 -0.132 0.000 0.966 80 T CB 1.159 69.979 68.868 -0.079 0.000 1.047 80 T HN 0.680 nan 8.240 nan 0.000 0.527 81 G N -0.406 108.240 108.800 -0.256 0.000 2.491 81 G HA2 -0.217 3.748 3.960 0.008 0.000 0.218 81 G HA3 -0.217 3.748 3.960 0.008 0.000 0.218 81 G C 1.153 175.748 174.900 -0.509 0.000 1.180 81 G CA 0.845 45.728 45.100 -0.362 0.000 0.774 81 G HN 0.775 nan 8.290 nan 0.000 0.562 82 Y N 0.842 120.800 120.300 -0.569 0.000 2.145 82 Y HA -0.088 4.467 4.550 0.008 0.000 0.286 82 Y C 3.229 178.204 175.900 -1.542 0.000 1.145 82 Y CA 1.586 59.039 58.100 -1.078 0.000 1.148 82 Y CB -0.576 37.166 38.460 -1.198 0.000 0.981 82 Y HN 0.278 nan 8.280 nan 0.000 0.507 83 Q N -0.303 118.952 119.800 -0.908 0.000 2.170 83 Q HA -0.196 4.149 4.340 0.008 0.000 0.203 83 Q C 2.262 178.005 176.000 -0.430 0.000 0.976 83 Q CA 1.284 56.697 55.803 -0.650 0.000 0.858 83 Q CB -0.222 28.340 28.738 -0.293 0.000 0.907 83 Q HN 0.457 nan 8.270 nan 0.000 0.433 84 R N 0.325 120.621 120.500 -0.339 0.000 2.081 84 R HA -0.117 4.228 4.340 0.008 0.000 0.235 84 R C 2.280 178.424 176.300 -0.261 0.000 1.131 84 R CA 1.186 57.190 56.100 -0.160 0.000 0.960 84 R CB -0.298 29.936 30.300 -0.110 0.000 0.856 84 R HN 0.247 nan 8.270 nan 0.000 0.436 85 L N -0.932 120.050 121.223 -0.403 0.000 2.046 85 L HA -0.196 4.149 4.340 0.008 0.000 0.208 85 L C 2.283 178.921 176.870 -0.388 0.000 1.077 85 L CA 1.024 55.628 54.840 -0.392 0.000 0.747 85 L CB -0.496 41.318 42.059 -0.408 0.000 0.896 85 L HN 0.327 nan 8.230 nan 0.000 0.432 86 W N 0.133 121.112 121.300 -0.535 0.000 2.388 86 W HA -0.024 4.640 4.660 0.008 0.000 0.294 86 W C 2.722 178.986 176.519 -0.425 0.000 1.212 86 W CA 0.757 57.659 57.345 -0.738 0.000 1.271 86 W CB -1.122 27.742 29.460 -0.994 0.000 1.126 86 W HN 0.149 nan 8.180 nan 0.000 0.535 87 A N 0.858 123.594 122.820 -0.140 0.000 1.877 87 A HA -0.217 4.107 4.320 0.008 0.000 0.216 87 A C 2.026 179.443 177.584 -0.278 0.000 1.186 87 A CA 1.999 53.840 52.037 -0.326 0.000 0.620 87 A CB -0.779 17.982 19.000 -0.398 0.000 0.822 87 A HN 0.269 nan 8.150 nan 0.000 0.443 88 K N -0.584 119.664 120.400 -0.254 0.000 2.211 88 K HA -0.136 4.189 4.320 0.008 0.000 0.204 88 K C 2.250 178.676 176.600 -0.290 0.000 1.047 88 K CA 1.427 57.546 56.287 -0.279 0.000 0.935 88 K CB -0.140 32.156 32.500 -0.340 0.000 0.728 88 K HN 0.440 nan 8.250 nan 0.000 0.452 89 R N 0.215 120.550 120.500 -0.274 0.000 2.066 89 R HA 0.035 4.380 4.340 0.008 0.000 0.224 89 R C 2.221 178.523 176.300 0.002 0.000 1.122 89 R CA 0.770 56.746 56.100 -0.207 0.000 0.974 89 R CB -0.234 29.797 30.300 -0.448 0.000 0.871 89 R HN 0.084 nan 8.270 nan 0.000 0.435 90 I N 0.900 121.525 120.570 0.091 0.000 2.208 90 I HA -0.221 3.954 4.170 0.008 0.000 0.245 90 I C 2.390 178.567 176.117 0.100 0.000 1.097 90 I CA 1.364 62.744 61.300 0.133 0.000 1.363 90 I CB -0.958 37.091 38.000 0.082 0.000 1.051 90 I HN -0.027 nan 8.210 nan 0.000 0.413 91 V N 0.346 120.270 119.914 0.018 0.000 2.720 91 V HA -0.217 3.908 4.120 0.008 0.000 0.256 91 V C 2.190 178.381 176.094 0.161 0.000 1.082 91 V CA 1.468 63.854 62.300 0.143 0.000 1.101 91 V CB -0.493 31.381 31.823 0.084 0.000 0.693 91 V HN 0.521 nan 8.190 nan 0.000 0.479 92 Q N -0.961 118.863 119.800 0.039 0.000 2.319 92 Q HA 0.265 4.610 4.340 0.008 0.000 0.202 92 Q C 1.550 177.585 176.000 0.058 0.000 0.896 92 Q CA 0.548 56.351 55.803 0.001 0.000 0.942 92 Q CB 0.890 29.513 28.738 -0.191 0.000 1.083 92 Q HN 0.664 nan 8.270 nan 0.000 0.510 93 G N 1.792 110.655 108.800 0.104 0.000 2.143 93 G HA2 -0.283 3.682 3.960 0.008 0.000 0.249 93 G HA3 -0.283 3.682 3.960 0.008 0.000 0.249 93 G C -0.173 174.807 174.900 0.133 0.000 0.981 93 G CA 0.015 45.193 45.100 0.130 0.000 0.665 93 G HN 0.192 nan 8.290 nan 0.000 0.528 94 K N 0.662 121.140 120.400 0.129 0.000 2.185 94 K HA 0.574 4.899 4.320 0.008 0.000 0.271 94 K C 0.334 177.061 176.600 0.211 0.000 1.013 94 K CA -0.241 56.136 56.287 0.151 0.000 0.943 94 K CB 1.131 33.694 32.500 0.105 0.000 0.998 94 K HN 0.123 nan 8.250 nan 0.000 0.468 95 S N 1.718 117.472 115.700 0.090 0.000 2.617 95 S HA 0.686 5.161 4.470 0.008 0.000 0.283 95 S C -0.749 173.633 174.600 -0.363 0.000 1.189 95 S CA -0.749 57.299 58.200 -0.252 0.000 1.036 95 S CB 0.221 63.223 63.200 -0.330 0.000 1.014 95 S HN 0.524 nan 8.310 nan 0.000 0.522 96 F N -1.716 117.708 119.950 -0.877 0.000 2.807 96 F HA 0.557 5.088 4.527 0.008 0.000 0.316 96 F C -0.944 174.545 175.800 -0.518 0.000 1.162 96 F CA -1.041 56.590 58.000 -0.614 0.000 0.910 96 F CB 0.702 39.574 39.000 -0.214 0.000 1.314 96 F HN 0.292 nan 8.300 nan 0.000 0.454 97 T N 2.634 117.210 114.554 0.036 0.000 2.795 97 T HA 0.468 4.823 4.350 0.008 0.000 0.282 97 T C -0.192 174.547 174.700 0.065 0.000 0.980 97 T CA -0.441 61.661 62.100 0.004 0.000 1.012 97 T CB 0.987 69.936 68.868 0.135 0.000 0.936 97 T HN 0.571 nan 8.240 nan 0.000 0.457 98 M N 3.680 123.197 119.600 -0.139 0.000 2.266 98 M HA 0.204 4.689 4.480 0.008 0.000 0.340 98 M C -0.547 175.743 176.300 -0.017 0.000 1.486 98 M CA -0.300 54.859 55.300 -0.235 0.000 1.209 98 M CB 0.210 32.411 32.600 -0.665 0.000 1.714 98 M HN 0.251 nan 8.290 nan 0.000 0.459 99 V N 3.907 123.906 119.914 0.142 0.000 2.288 99 V HA 0.801 4.926 4.120 0.008 0.000 0.266 99 V C 0.091 176.179 176.094 -0.011 0.000 1.048 99 V CA -0.364 61.985 62.300 0.082 0.000 0.842 99 V CB 0.164 32.049 31.823 0.105 0.000 1.064 99 V HN 0.933 nan 8.190 nan 0.000 0.472 100 A N 6.478 129.244 122.820 -0.090 0.000 2.583 100 A HA 0.880 5.205 4.320 0.008 0.000 0.292 100 A C -2.982 174.545 177.584 -0.094 0.000 1.045 100 A CA -0.936 50.919 52.037 -0.305 0.000 0.672 100 A CB 1.310 19.985 19.000 -0.541 0.000 1.283 100 A HN 0.505 nan 8.150 nan 0.000 0.419 101 P HA 0.423 nan 4.420 nan 0.000 0.323 101 P C 0.002 177.327 177.300 0.042 0.000 1.319 101 P CA 0.187 63.294 63.100 0.012 0.000 0.741 101 P CB -0.004 31.718 31.700 0.036 0.000 1.545 102 T N -5.056 109.530 114.554 0.054 0.000 2.767 102 T HA 0.562 4.916 4.350 0.008 0.000 0.284 102 T C 0.771 175.521 174.700 0.082 0.000 0.973 102 T CA 0.071 62.214 62.100 0.070 0.000 0.996 102 T CB 0.510 69.412 68.868 0.058 0.000 0.927 102 T HN 0.855 nan 8.240 nan 0.000 0.456 103 G N 1.460 110.323 108.800 0.104 0.000 2.168 103 G HA2 -0.243 3.722 3.960 0.008 0.000 0.197 103 G HA3 -0.243 3.722 3.960 0.008 0.000 0.197 103 G C 0.479 175.456 174.900 0.130 0.000 0.997 103 G CA 0.129 45.295 45.100 0.109 0.000 0.658 103 G HN 1.815 nan 8.290 nan 0.000 0.513 104 V N -1.917 118.087 119.914 0.150 0.000 3.444 104 V HA 0.647 4.771 4.120 0.008 0.000 0.308 104 V C 1.494 177.713 176.094 0.207 0.000 1.371 104 V CA 0.761 63.163 62.300 0.170 0.000 1.141 104 V CB -0.065 31.866 31.823 0.179 0.000 1.037 104 V HN 2.155 nan 8.190 nan 0.000 0.433 105 G N 0.888 109.820 108.800 0.220 0.000 2.207 105 G HA2 -0.217 3.748 3.960 0.008 0.000 0.216 105 G HA3 -0.217 3.748 3.960 0.008 0.000 0.216 105 G C 0.469 175.585 174.900 0.359 0.000 1.053 105 G CA 0.415 45.657 45.100 0.238 0.000 0.764 105 G HN 0.500 nan 8.290 nan 0.000 0.495 106 K N -0.753 119.841 120.400 0.324 0.000 2.007 106 K HA -0.020 4.305 4.320 0.008 0.000 0.206 106 K C 2.638 179.403 176.600 0.275 0.000 1.047 106 K CA 1.781 58.240 56.287 0.285 0.000 0.937 106 K CB -0.191 32.425 32.500 0.194 0.000 0.718 106 K HN 0.316 nan 8.250 nan 0.000 0.438 107 T N 0.758 115.478 114.554 0.278 0.000 2.777 107 T HA -0.108 4.247 4.350 0.008 0.000 0.266 107 T C 1.901 176.653 174.700 0.086 0.000 1.040 107 T CA 1.666 63.908 62.100 0.238 0.000 1.141 107 T CB -0.326 68.739 68.868 0.328 0.000 0.868 107 T HN 0.257 nan 8.240 nan 0.000 0.444 108 T N 1.859 116.484 114.554 0.118 0.000 2.684 108 T HA -0.092 4.263 4.350 0.008 0.000 0.267 108 T C 1.544 176.311 174.700 0.112 0.000 1.036 108 T CA 1.213 63.348 62.100 0.058 0.000 1.148 108 T CB -0.573 68.267 68.868 -0.047 0.000 0.863 108 T HN 0.364 nan 8.240 nan 0.000 0.436 109 F N 1.850 121.871 119.950 0.119 0.000 2.095 109 F HA -0.016 4.516 4.527 0.008 0.000 0.298 109 F C 2.434 178.267 175.800 0.055 0.000 1.104 109 F CA 1.488 59.616 58.000 0.213 0.000 1.232 109 F CB -0.797 38.397 39.000 0.323 0.000 0.987 109 F HN 0.182 nan 8.300 nan 0.000 0.475 110 G N 0.120 108.786 108.800 -0.223 0.000 2.422 110 G HA2 -0.296 3.669 3.960 0.008 0.000 0.218 110 G HA3 -0.296 3.669 3.960 0.008 0.000 0.218 110 G C 1.722 176.499 174.900 -0.205 0.000 1.146 110 G CA 0.808 45.589 45.100 -0.531 0.000 0.769 110 G HN 0.464 nan 8.290 nan 0.000 0.547 111 M N -0.761 118.751 119.600 -0.146 0.000 2.132 111 M HA 0.037 4.522 4.480 0.008 0.000 0.263 111 M C 2.454 178.753 176.300 -0.001 0.000 1.065 111 M CA 1.397 56.693 55.300 -0.007 0.000 1.122 111 M CB -0.056 32.557 32.600 0.022 0.000 1.365 111 M HN 0.246 nan 8.290 nan 0.000 0.411 112 M N 0.019 119.586 119.600 -0.055 0.000 2.200 112 M HA -0.099 4.386 4.480 0.008 0.000 0.265 112 M C 1.930 178.195 176.300 -0.060 0.000 1.066 112 M CA 1.740 57.017 55.300 -0.038 0.000 1.127 112 M CB -0.691 31.868 32.600 -0.068 0.000 1.379 112 M HN 0.243 nan 8.290 nan 0.000 0.420 113 T N 0.241 114.668 114.554 -0.212 0.000 2.652 113 T HA -0.137 4.218 4.350 0.008 0.000 0.267 113 T C 1.853 176.520 174.700 -0.056 0.000 1.039 113 T CA 1.703 63.683 62.100 -0.201 0.000 1.153 113 T CB -0.653 67.834 68.868 -0.635 0.000 0.863 113 T HN 0.485 nan 8.240 nan 0.000 0.428 114 A N 1.112 123.953 122.820 0.035 0.000 1.917 114 A HA -0.063 4.262 4.320 0.008 0.000 0.219 114 A C 2.350 180.009 177.584 0.125 0.000 1.182 114 A CA 1.404 53.561 52.037 0.200 0.000 0.633 114 A CB -0.959 18.208 19.000 0.279 0.000 0.819 114 A HN 0.476 nan 8.150 nan 0.000 0.448 115 L N -2.831 118.459 121.223 0.111 0.000 2.056 115 L HA -0.187 4.158 4.340 0.008 0.000 0.207 115 L C 2.517 179.341 176.870 -0.077 0.000 1.078 115 L CA 1.608 56.515 54.840 0.111 0.000 0.749 115 L CB -0.400 41.823 42.059 0.273 0.000 0.901 115 L HN 0.767 nan 8.230 nan 0.000 0.433 116 W N 0.613 121.660 121.300 -0.422 0.000 2.358 116 W HA -0.187 4.478 4.660 0.008 0.000 0.303 116 W C 2.230 178.496 176.519 -0.421 0.000 1.208 116 W CA 1.364 58.219 57.345 -0.817 0.000 1.274 116 W CB -0.176 28.836 29.460 -0.747 0.000 1.138 116 W HN -0.030 nan 8.180 nan 0.000 0.515 117 L N 0.433 121.571 121.223 -0.142 0.000 2.083 117 L HA -0.181 4.164 4.340 0.008 0.000 0.209 117 L C 2.699 179.442 176.870 -0.211 0.000 1.083 117 L CA 1.307 56.035 54.840 -0.187 0.000 0.752 117 L CB -1.453 40.632 42.059 0.043 0.000 0.899 117 L HN 0.067 nan 8.230 nan 0.000 0.433 118 A N 0.380 123.101 122.820 -0.164 0.000 1.940 118 A HA -0.228 4.096 4.320 0.008 0.000 0.219 118 A C 2.357 179.700 177.584 -0.402 0.000 1.176 118 A CA 1.567 53.453 52.037 -0.251 0.000 0.631 118 A CB -0.506 18.372 19.000 -0.205 0.000 0.814 118 A HN 0.352 nan 8.150 nan 0.000 0.446 119 R N -0.454 119.808 120.500 -0.396 0.000 2.159 119 R HA -0.116 4.229 4.340 0.008 0.000 0.237 119 R C 1.316 177.420 176.300 -0.327 0.000 1.131 119 R CA 1.639 57.515 56.100 -0.373 0.000 0.982 119 R CB -0.199 29.824 30.300 -0.462 0.000 0.868 119 R HN 0.437 nan 8.270 nan 0.000 0.453 120 K N -0.858 119.328 120.400 -0.355 0.000 2.417 120 K HA 0.158 4.483 4.320 0.008 0.000 0.196 120 K C 0.731 177.245 176.600 -0.144 0.000 1.023 120 K CA 0.512 56.640 56.287 -0.265 0.000 1.122 120 K CB 1.030 33.327 32.500 -0.340 0.000 0.850 120 K HN 0.301 nan 8.250 nan 0.000 0.521 121 G N 1.546 110.274 108.800 -0.119 0.000 2.148 121 G HA2 -0.328 3.636 3.960 0.008 0.000 0.254 121 G HA3 -0.328 3.636 3.960 0.008 0.000 0.254 121 G C -0.250 174.720 174.900 0.117 0.000 0.981 121 G CA 0.126 45.258 45.100 0.053 0.000 0.670 121 G HN 0.277 nan 8.290 nan 0.000 0.528 122 K N 0.233 120.665 120.400 0.054 0.000 2.154 122 K HA 0.534 4.859 4.320 0.008 0.000 0.264 122 K C 0.452 177.182 176.600 0.218 0.000 1.008 122 K CA -0.264 56.085 56.287 0.103 0.000 0.937 122 K CB 0.830 33.364 32.500 0.056 0.000 1.002 122 K HN 0.182 nan 8.250 nan 0.000 0.469 123 K N 0.945 121.494 120.400 0.249 0.000 2.138 123 K HA 0.374 4.699 4.320 0.008 0.000 0.263 123 K C -0.818 176.116 176.600 0.558 0.000 0.965 123 K CA -0.571 55.951 56.287 0.391 0.000 0.868 123 K CB 1.865 34.530 32.500 0.276 0.000 1.083 123 K HN 0.414 nan 8.250 nan 0.000 0.443 124 S N 0.680 116.748 115.700 0.614 0.000 2.548 124 S HA 0.677 5.152 4.470 0.008 0.000 0.286 124 S C -1.404 173.314 174.600 0.197 0.000 1.098 124 S CA -0.904 57.570 58.200 0.457 0.000 0.930 124 S CB 1.972 65.436 63.200 0.440 0.000 1.070 124 S HN 0.678 nan 8.310 nan 0.000 0.480 125 A N 2.524 125.177 122.820 -0.278 0.000 2.335 125 A HA 0.755 5.079 4.320 0.008 0.000 0.304 125 A C -1.132 176.107 177.584 -0.575 0.000 1.118 125 A CA -0.597 51.062 52.037 -0.630 0.000 0.757 125 A CB 0.340 18.649 19.000 -1.152 0.000 1.188 125 A HN 0.749 nan 8.150 nan 0.000 0.460 126 L N 3.366 124.275 121.223 -0.523 0.000 2.276 126 L HA 0.525 4.870 4.340 0.008 0.000 0.286 126 L C -0.822 175.630 176.870 -0.696 0.000 1.024 126 L CA -0.829 53.763 54.840 -0.413 0.000 0.826 126 L CB 1.531 43.594 42.059 0.006 0.000 1.211 126 L HN 0.408 nan 8.230 nan 0.000 0.422 127 V N 3.484 122.888 119.914 -0.850 0.000 2.384 127 V HA 0.493 4.618 4.120 0.008 0.000 0.287 127 V C -0.381 175.250 176.094 -0.772 0.000 1.020 127 V CA -0.396 61.504 62.300 -0.667 0.000 0.850 127 V CB 1.213 32.785 31.823 -0.418 0.000 0.987 127 V HN 0.377 nan 8.190 nan 0.000 0.436 128 F N 5.400 125.291 119.950 -0.098 0.000 2.561 128 F HA 0.565 5.097 4.527 0.008 0.000 0.321 128 F C -1.494 174.291 175.800 -0.025 0.000 1.065 128 F CA -2.216 55.749 58.000 -0.058 0.000 0.934 128 F CB 2.218 41.202 39.000 -0.027 0.000 1.215 128 F HN 0.282 nan 8.300 nan 0.000 0.471 129 P HA 0.000 nan 4.420 nan 0.000 0.231 129 P C 0.136 177.490 177.300 0.090 0.000 1.168 129 P CA 0.873 64.025 63.100 0.087 0.000 0.779 129 P CB 0.186 31.916 31.700 0.050 0.000 0.844 130 T N -4.404 110.211 114.554 0.101 0.000 2.908 130 T HA 0.389 4.744 4.350 0.008 0.000 0.290 130 T C 1.051 175.755 174.700 0.007 0.000 1.034 130 T CA -0.719 61.405 62.100 0.039 0.000 1.010 130 T CB 1.717 70.588 68.868 0.005 0.000 1.068 130 T HN -0.294 nan 8.240 nan 0.000 0.481 131 V N 2.000 121.887 119.914 -0.045 0.000 2.427 131 V HA -0.152 3.972 4.120 0.008 0.000 0.248 131 V C 3.105 179.041 176.094 -0.265 0.000 1.051 131 V CA 2.578 64.789 62.300 -0.149 0.000 1.048 131 V CB -1.278 30.440 31.823 -0.174 0.000 0.666 131 V HN 1.140 nan 8.190 nan 0.000 0.456 132 T N -1.410 113.023 114.554 -0.202 0.000 2.821 132 T HA -0.133 4.222 4.350 0.008 0.000 0.267 132 T C 1.867 176.431 174.700 -0.226 0.000 1.046 132 T CA 1.338 63.313 62.100 -0.209 0.000 1.139 132 T CB -0.453 68.329 68.868 -0.143 0.000 0.871 132 T HN 0.370 nan 8.240 nan 0.000 0.454 133 L N 0.640 121.727 121.223 -0.227 0.000 2.093 133 L HA -0.041 4.304 4.340 0.008 0.000 0.208 133 L C 2.923 179.415 176.870 -0.631 0.000 1.085 133 L CA 0.736 55.331 54.840 -0.407 0.000 0.755 133 L CB -0.617 41.243 42.059 -0.331 0.000 0.904 133 L HN 0.173 nan 8.230 nan 0.000 0.435 134 V N -0.069 119.629 119.914 -0.360 0.000 2.261 134 V HA -0.297 3.828 4.120 0.008 0.000 0.246 134 V C 2.480 178.475 176.094 -0.166 0.000 1.047 134 V CA 1.787 63.971 62.300 -0.194 0.000 1.015 134 V CB -0.529 31.322 31.823 0.047 0.000 0.642 134 V HN 0.410 nan 8.190 nan 0.000 0.446 135 K N -0.250 120.010 120.400 -0.234 0.000 2.009 135 K HA -0.257 4.068 4.320 0.008 0.000 0.210 135 K C 2.308 178.828 176.600 -0.134 0.000 1.049 135 K CA 1.941 58.115 56.287 -0.188 0.000 0.929 135 K CB -0.283 32.025 32.500 -0.319 0.000 0.714 135 K HN 0.519 nan 8.250 nan 0.000 0.440 136 Q N -0.127 119.565 119.800 -0.179 0.000 2.124 136 Q HA -0.115 4.229 4.340 0.008 0.000 0.202 136 Q C 2.074 177.994 176.000 -0.133 0.000 0.977 136 Q CA 1.809 57.526 55.803 -0.143 0.000 0.850 136 Q CB -0.048 28.600 28.738 -0.150 0.000 0.901 136 Q HN 0.314 nan 8.270 nan 0.000 0.429 137 T N 1.119 115.548 114.554 -0.208 0.000 2.812 137 T HA -0.069 4.286 4.350 0.008 0.000 0.264 137 T C 1.839 176.512 174.700 -0.046 0.000 1.042 137 T CA 0.636 62.645 62.100 -0.152 0.000 1.140 137 T CB -0.153 68.540 68.868 -0.291 0.000 0.870 137 T HN 0.147 nan 8.240 nan 0.000 0.445 138 L N 0.700 121.904 121.223 -0.032 0.000 2.012 138 L HA -0.151 4.194 4.340 0.008 0.000 0.210 138 L C 2.794 179.668 176.870 0.008 0.000 1.073 138 L CA 1.580 56.432 54.840 0.021 0.000 0.748 138 L CB -0.398 41.696 42.059 0.059 0.000 0.891 138 L HN 0.328 nan 8.230 nan 0.000 0.431 139 E N -0.509 119.684 120.200 -0.010 0.000 2.038 139 E HA -0.252 4.102 4.350 0.008 0.000 0.195 139 E C 2.327 178.918 176.600 -0.014 0.000 1.000 139 E CA 1.283 57.675 56.400 -0.013 0.000 0.803 139 E CB -0.045 29.640 29.700 -0.025 0.000 0.750 139 E HN 0.407 nan 8.360 nan 0.000 0.448 140 R N 0.384 120.874 120.500 -0.018 0.000 2.081 140 R HA -0.112 4.233 4.340 0.008 0.000 0.235 140 R C 2.519 178.817 176.300 -0.004 0.000 1.131 140 R CA 0.943 57.036 56.100 -0.011 0.000 0.960 140 R CB -0.336 29.962 30.300 -0.004 0.000 0.856 140 R HN 0.163 nan 8.270 nan 0.000 0.436 141 L N 0.701 121.928 121.223 0.007 0.000 2.017 141 L HA -0.234 4.110 4.340 0.008 0.000 0.208 141 L C 2.431 179.307 176.870 0.009 0.000 1.073 141 L CA 1.534 56.386 54.840 0.020 0.000 0.745 141 L CB -0.324 41.760 42.059 0.043 0.000 0.894 141 L HN 0.238 nan 8.230 nan 0.000 0.432 142 Q N -0.458 119.343 119.800 0.001 0.000 2.291 142 Q HA -0.198 4.147 4.340 0.008 0.000 0.206 142 Q C 2.037 178.030 176.000 -0.013 0.000 0.976 142 Q CA 1.148 56.945 55.803 -0.010 0.000 0.875 142 Q CB 0.059 28.788 28.738 -0.015 0.000 0.927 142 Q HN 0.439 nan 8.270 nan 0.000 0.450 143 K N -0.060 120.331 120.400 -0.015 0.000 2.186 143 K HA 0.024 4.349 4.320 0.008 0.000 0.202 143 K C 1.737 178.319 176.600 -0.030 0.000 1.052 143 K CA 0.555 56.828 56.287 -0.023 0.000 0.965 143 K CB 0.267 32.750 32.500 -0.028 0.000 0.746 143 K HN 0.159 nan 8.250 nan 0.000 0.457 144 L N 0.901 122.108 121.223 -0.027 0.000 2.307 144 L HA 0.099 4.444 4.340 0.008 0.000 0.211 144 L C 0.970 177.831 176.870 -0.015 0.000 1.099 144 L CA -0.345 54.472 54.840 -0.039 0.000 0.816 144 L CB -0.123 41.910 42.059 -0.043 0.000 0.952 144 L HN 0.024 nan 8.230 nan 0.000 0.455 145 A N 0.415 123.238 122.820 0.004 0.000 2.483 145 A HA 0.065 4.390 4.320 0.008 0.000 0.238 145 A C -0.132 177.461 177.584 0.014 0.000 1.070 145 A CA -0.180 51.869 52.037 0.020 0.000 0.770 145 A CB -0.013 18.995 19.000 0.015 0.000 1.008 145 A HN 0.159 nan 8.150 nan 0.000 0.497 146 D N 1.008 121.422 120.400 0.024 0.000 2.411 146 D HA 0.127 4.772 4.640 0.008 0.000 0.251 146 D C 1.054 177.361 176.300 0.011 0.000 1.201 146 D CA -0.256 53.754 54.000 0.017 0.000 0.996 146 D CB 0.527 41.340 40.800 0.021 0.000 1.101 146 D HN 0.687 nan 8.370 nan 0.000 0.504 147 E N 0.192 120.398 120.200 0.010 0.000 2.085 147 E HA -0.205 4.150 4.350 0.008 0.000 0.194 147 E C 1.755 178.370 176.600 0.026 0.000 0.994 147 E CA 0.927 57.335 56.400 0.014 0.000 0.801 147 E CB 0.134 29.842 29.700 0.012 0.000 0.743 147 E HN 0.311 nan 8.360 nan 0.000 0.453 148 K N 1.416 121.830 120.400 0.023 0.000 2.057 148 K HA -0.070 4.254 4.320 0.008 0.000 0.207 148 K C 0.834 177.489 176.600 0.092 0.000 1.049 148 K CA 0.445 56.758 56.287 0.044 0.000 0.931 148 K CB -0.191 32.314 32.500 0.007 0.000 0.714 148 K HN 0.034 nan 8.250 nan 0.000 0.440 149 V N 3.225 123.164 119.914 0.042 0.000 2.529 149 V HA -0.008 4.117 4.120 0.008 0.000 0.292 149 V C -0.594 175.612 176.094 0.187 0.000 1.028 149 V CA 0.270 62.632 62.300 0.102 0.000 1.074 149 V CB 0.186 31.995 31.823 -0.024 0.000 0.958 149 V HN 0.175 nan 8.190 nan 0.000 0.481 150 K N 7.675 128.308 120.400 0.389 0.000 2.266 150 K HA 0.518 4.843 4.320 0.008 0.000 0.274 150 K C -0.771 175.913 176.600 0.141 0.000 1.090 150 K CA 0.034 56.439 56.287 0.198 0.000 0.925 150 K CB 0.777 33.445 32.500 0.280 0.000 1.225 150 K HN 0.639 nan 8.250 nan 0.000 0.458 151 I N 3.626 124.100 120.570 -0.161 0.000 2.404 151 I HA 0.424 4.598 4.170 0.008 0.000 0.293 151 I C -0.721 175.146 176.117 -0.417 0.000 0.992 151 I CA -0.825 60.419 61.300 -0.093 0.000 1.149 151 I CB 0.853 38.845 38.000 -0.013 0.000 1.315 151 I HN 0.320 nan 8.210 nan 0.000 0.446 152 F N 3.130 123.212 119.950 0.219 0.000 2.569 152 F HA 0.738 5.270 4.527 0.008 0.000 0.312 152 F C 0.493 176.517 175.800 0.373 0.000 1.109 152 F CA -0.639 57.530 58.000 0.281 0.000 0.919 152 F CB 2.255 41.415 39.000 0.266 0.000 1.211 152 F HN 0.422 nan 8.300 nan 0.000 0.446 153 G N 1.043 110.126 108.800 0.472 0.000 2.600 153 G HA2 0.737 4.702 3.960 0.008 0.000 0.303 153 G HA3 0.737 4.702 3.960 0.008 0.000 0.303 153 G C -2.394 172.447 174.900 -0.098 0.000 1.253 153 G CA -0.807 44.430 45.100 0.229 0.000 0.974 153 G HN 0.487 nan 8.290 nan 0.000 0.483 154 F N 0.860 120.485 119.950 -0.541 0.000 2.604 154 F HA 0.645 5.177 4.527 0.008 0.000 0.316 154 F C -1.635 173.968 175.800 -0.329 0.000 1.136 154 F CA -1.021 56.506 58.000 -0.788 0.000 0.989 154 F CB 1.765 39.797 39.000 -1.613 0.000 1.258 154 F HN 0.690 nan 8.300 nan 0.000 0.451 155 Y N 1.254 121.225 120.300 -0.548 0.000 2.581 155 Y HA 0.494 5.049 4.550 0.008 0.000 0.337 155 Y C 0.129 175.698 175.900 -0.552 0.000 1.108 155 Y CA -1.094 56.820 58.100 -0.310 0.000 1.033 155 Y CB 0.990 39.359 38.460 -0.153 0.000 1.318 155 Y HN 0.288 nan 8.280 nan 0.000 0.459 156 S N 0.348 115.988 115.700 -0.099 0.000 2.399 156 S HA -0.167 4.308 4.470 0.008 0.000 0.231 156 S C 1.598 176.139 174.600 -0.098 0.000 1.022 156 S CA 1.695 59.819 58.200 -0.127 0.000 0.983 156 S CB -0.469 62.751 63.200 0.033 0.000 0.803 156 S HN 0.774 nan 8.310 nan 0.000 0.480 157 S N 0.311 116.047 115.700 0.061 0.000 2.660 157 S HA 0.227 4.701 4.470 0.008 0.000 0.223 157 S C 0.431 175.067 174.600 0.061 0.000 0.963 157 S CA -0.115 58.135 58.200 0.084 0.000 0.932 157 S CB -0.463 62.804 63.200 0.111 0.000 0.775 157 S HN 0.383 nan 8.310 nan 0.000 0.531 158 M N 1.813 121.292 119.600 -0.201 0.000 2.226 158 M HA 0.263 4.748 4.480 0.008 0.000 0.324 158 M C 0.040 176.212 176.300 -0.214 0.000 1.112 158 M CA -0.195 54.869 55.300 -0.394 0.000 1.176 158 M CB 0.630 32.671 32.600 -0.932 0.000 1.430 158 M HN 0.069 nan 8.290 nan 0.000 0.462 159 K N 1.824 122.139 120.400 -0.141 0.000 2.355 159 K HA 0.000 4.325 4.320 0.008 0.000 0.270 159 K C 0.750 177.307 176.600 -0.072 0.000 1.003 159 K CA 0.067 56.311 56.287 -0.072 0.000 0.957 159 K CB 0.662 33.143 32.500 -0.032 0.000 0.939 159 K HN 0.524 nan 8.250 nan 0.000 0.482 160 K N 2.357 122.738 120.400 -0.032 0.000 2.160 160 K HA -0.235 4.090 4.320 0.008 0.000 0.206 160 K C 1.127 177.740 176.600 0.021 0.000 1.047 160 K CA 1.598 57.883 56.287 -0.003 0.000 0.930 160 K CB 0.195 32.702 32.500 0.011 0.000 0.720 160 K HN 0.533 nan 8.250 nan 0.000 0.450 161 E N 0.278 120.490 120.200 0.019 0.000 2.038 161 E HA -0.222 4.133 4.350 0.008 0.000 0.195 161 E C 1.986 178.621 176.600 0.058 0.000 1.000 161 E CA 1.362 57.785 56.400 0.039 0.000 0.803 161 E CB 0.003 29.723 29.700 0.033 0.000 0.750 161 E HN 0.267 nan 8.360 nan 0.000 0.448 162 E N 0.953 121.171 120.200 0.031 0.000 2.072 162 E HA -0.111 4.244 4.350 0.008 0.000 0.191 162 E C 1.845 178.497 176.600 0.087 0.000 0.985 162 E CA 1.057 57.487 56.400 0.049 0.000 0.801 162 E CB 0.058 29.743 29.700 -0.025 0.000 0.750 162 E HN 0.089 nan 8.360 nan 0.000 0.452 163 K N 0.237 120.650 120.400 0.022 0.000 2.063 163 K HA -0.167 4.158 4.320 0.008 0.000 0.208 163 K C 2.091 178.861 176.600 0.284 0.000 1.048 163 K CA 1.462 57.835 56.287 0.143 0.000 0.928 163 K CB -0.101 32.440 32.500 0.069 0.000 0.713 163 K HN 0.212 nan 8.250 nan 0.000 0.442 164 E N 0.676 120.982 120.200 0.177 0.000 2.150 164 E HA -0.148 4.206 4.350 0.008 0.000 0.193 164 E C 1.848 178.529 176.600 0.134 0.000 0.985 164 E CA 0.932 57.422 56.400 0.149 0.000 0.814 164 E CB 0.127 29.886 29.700 0.098 0.000 0.752 164 E HN 0.237 nan 8.360 nan 0.000 0.466 165 K N 0.139 120.635 120.400 0.159 0.000 2.097 165 K HA -0.136 4.189 4.320 0.008 0.000 0.205 165 K C 1.908 178.513 176.600 0.008 0.000 1.050 165 K CA 1.017 57.391 56.287 0.144 0.000 0.938 165 K CB -0.173 32.509 32.500 0.303 0.000 0.718 165 K HN 0.064 nan 8.250 nan 0.000 0.442 166 F N 2.405 122.378 119.950 0.037 0.000 2.075 166 F HA -0.186 4.345 4.527 0.008 0.000 0.297 166 F C 1.942 177.707 175.800 -0.059 0.000 1.113 166 F CA 1.598 59.584 58.000 -0.023 0.000 1.218 166 F CB -0.016 39.083 39.000 0.166 0.000 0.984 166 F HN -0.007 nan 8.300 nan 0.000 0.472 167 E N 0.173 120.503 120.200 0.216 0.000 2.118 167 E HA -0.267 4.088 4.350 0.008 0.000 0.195 167 E C 2.177 178.798 176.600 0.034 0.000 0.992 167 E CA 1.419 57.913 56.400 0.157 0.000 0.804 167 E CB -0.216 29.610 29.700 0.209 0.000 0.741 167 E HN 0.401 nan 8.360 nan 0.000 0.458 168 K N 0.671 121.056 120.400 -0.025 0.000 1.985 168 K HA -0.161 4.164 4.320 0.008 0.000 0.210 168 K C 2.411 178.937 176.600 -0.124 0.000 1.047 168 K CA 1.765 58.017 56.287 -0.059 0.000 0.932 168 K CB -0.120 32.351 32.500 -0.048 0.000 0.716 168 K HN 0.121 nan 8.250 nan 0.000 0.439 169 S N 0.051 115.588 115.700 -0.271 0.000 2.402 169 S HA -0.151 4.323 4.470 0.008 0.000 0.229 169 S C 1.935 176.497 174.600 -0.064 0.000 1.021 169 S CA 0.721 58.749 58.200 -0.285 0.000 0.974 169 S CB -0.583 62.178 63.200 -0.731 0.000 0.800 169 S HN 0.394 nan 8.310 nan 0.000 0.484 170 F N 2.699 122.426 119.950 -0.372 0.000 2.102 170 F HA 0.016 4.548 4.527 0.008 0.000 0.298 170 F C 2.552 178.312 175.800 -0.066 0.000 1.105 170 F CA 1.873 59.684 58.000 -0.315 0.000 1.239 170 F CB -0.621 38.012 39.000 -0.612 0.000 0.991 170 F HN 0.279 nan 8.300 nan 0.000 0.474 171 E N 0.119 120.241 120.200 -0.130 0.000 2.072 171 E HA -0.211 4.144 4.350 0.008 0.000 0.191 171 E C 1.874 178.386 176.600 -0.146 0.000 0.985 171 E CA 1.427 57.719 56.400 -0.180 0.000 0.801 171 E CB -0.164 29.485 29.700 -0.086 0.000 0.750 171 E HN 0.580 nan 8.360 nan 0.000 0.452 172 E N 0.073 120.211 120.200 -0.104 0.000 2.481 172 E HA -0.075 4.280 4.350 0.008 0.000 0.195 172 E C -0.189 176.332 176.600 -0.132 0.000 1.047 172 E CA 0.185 56.524 56.400 -0.102 0.000 0.867 172 E CB 0.243 29.893 29.700 -0.083 0.000 0.858 172 E HN 0.199 nan 8.360 nan 0.000 0.513 173 D N 1.071 121.390 120.400 -0.135 0.000 2.945 173 D HA -0.176 4.468 4.640 0.008 0.000 0.225 173 D C -0.851 175.184 176.300 -0.441 0.000 1.158 173 D CA 0.901 54.715 54.000 -0.309 0.000 0.805 173 D CB -1.185 39.427 40.800 -0.313 0.000 1.098 173 D HN 0.275 nan 8.370 nan 0.000 0.426 174 D N 0.044 120.313 120.400 -0.219 0.000 3.110 174 D HA 0.235 4.880 4.640 0.008 0.000 0.254 174 D C -0.259 176.046 176.300 0.009 0.000 1.283 174 D CA -0.117 53.794 54.000 -0.148 0.000 0.944 174 D CB 0.033 40.796 40.800 -0.060 0.000 1.066 174 D HN 0.356 nan 8.370 nan 0.000 0.496 175 Y N -3.072 117.203 120.300 -0.042 0.000 2.597 175 Y HA 0.496 5.050 4.550 0.008 0.000 0.340 175 Y C 0.014 175.881 175.900 -0.055 0.000 1.097 175 Y CA -1.008 57.156 58.100 0.107 0.000 1.037 175 Y CB 0.996 39.603 38.460 0.246 0.000 1.305 175 Y HN -0.108 nan 8.280 nan 0.000 0.463 176 H N 1.343 120.658 119.070 0.408 0.000 2.426 176 H HA 0.480 5.040 4.556 0.008 0.000 0.286 176 H C -0.443 175.139 175.328 0.423 0.000 0.990 176 H CA 0.822 57.046 56.048 0.294 0.000 1.237 176 H CB 1.287 31.152 29.762 0.171 0.000 1.466 176 H HN 0.563 nan 8.280 nan 0.000 0.525 177 I N 2.017 122.905 120.570 0.530 0.000 2.466 177 I HA 0.256 4.431 4.170 0.008 0.000 0.289 177 I C -0.852 175.479 176.117 0.357 0.000 1.026 177 I CA -0.407 61.134 61.300 0.401 0.000 1.078 177 I CB 2.856 41.020 38.000 0.272 0.000 1.249 177 I HN -0.172 nan 8.210 nan 0.000 0.429 178 L N 6.418 127.800 121.223 0.265 0.000 2.346 178 L HA 0.705 5.050 4.340 0.008 0.000 0.276 178 L C -0.859 176.005 176.870 -0.009 0.000 1.006 178 L CA -1.046 53.925 54.840 0.219 0.000 0.817 178 L CB 2.215 44.423 42.059 0.249 0.000 1.272 178 L HN 0.276 nan 8.230 nan 0.000 0.421 179 V N 3.396 123.349 119.914 0.065 0.000 2.483 179 V HA 0.597 4.722 4.120 0.008 0.000 0.297 179 V C -0.622 175.455 176.094 -0.029 0.000 1.027 179 V CA -0.553 61.716 62.300 -0.052 0.000 0.855 179 V CB 1.204 33.102 31.823 0.124 0.000 0.995 179 V HN 0.657 nan 8.190 nan 0.000 0.424 180 F N 1.446 121.386 119.950 -0.018 0.000 2.831 180 F HA 0.894 5.425 4.527 0.008 0.000 0.318 180 F C -0.030 175.802 175.800 0.054 0.000 1.174 180 F CA -0.953 56.965 58.000 -0.138 0.000 0.918 180 F CB 1.169 39.755 39.000 -0.689 0.000 1.364 180 F HN 0.437 nan 8.300 nan 0.000 0.475 181 S N -1.200 114.744 115.700 0.407 0.000 2.758 181 S HA 0.438 4.913 4.470 0.008 0.000 0.292 181 S C 0.827 175.619 174.600 0.319 0.000 1.131 181 S CA 0.137 58.521 58.200 0.306 0.000 0.997 181 S CB 1.079 64.427 63.200 0.246 0.000 1.111 181 S HN 1.123 nan 8.310 nan 0.000 0.552 182 T N -1.955 112.710 114.554 0.184 0.000 2.915 182 T HA -0.156 4.198 4.350 0.008 0.000 0.269 182 T C 1.727 176.510 174.700 0.138 0.000 1.071 182 T CA 1.519 63.701 62.100 0.136 0.000 1.132 182 T CB -0.605 68.299 68.868 0.059 0.000 0.878 182 T HN 0.607 nan 8.240 nan 0.000 0.479 183 Q N 0.696 120.585 119.800 0.149 0.000 2.084 183 Q HA -0.033 4.312 4.340 0.008 0.000 0.202 183 Q C 1.845 177.918 176.000 0.122 0.000 0.978 183 Q CA 1.532 57.407 55.803 0.120 0.000 0.844 183 Q CB -0.980 27.832 28.738 0.123 0.000 0.898 183 Q HN 0.611 nan 8.270 nan 0.000 0.426 184 F N -0.424 119.557 119.950 0.051 0.000 2.126 184 F HA -0.176 4.356 4.527 0.008 0.000 0.299 184 F C 1.796 177.510 175.800 -0.144 0.000 1.096 184 F CA 1.460 59.417 58.000 -0.071 0.000 1.255 184 F CB -0.222 38.707 39.000 -0.118 0.000 0.997 184 F HN -0.007 nan 8.300 nan 0.000 0.479 185 V N 0.104 120.102 119.914 0.140 0.000 2.343 185 V HA -0.324 3.801 4.120 0.008 0.000 0.247 185 V C 2.698 178.759 176.094 -0.056 0.000 1.051 185 V CA 1.995 64.328 62.300 0.056 0.000 1.036 185 V CB -1.235 30.689 31.823 0.170 0.000 0.654 185 V HN 0.598 nan 8.190 nan 0.000 0.451 186 S N 0.030 115.708 115.700 -0.036 0.000 2.368 186 S HA -0.279 4.195 4.470 0.008 0.000 0.225 186 S C 2.082 176.619 174.600 -0.106 0.000 1.030 186 S CA 1.845 60.014 58.200 -0.051 0.000 0.999 186 S CB -0.401 62.787 63.200 -0.021 0.000 0.844 186 S HN 0.568 nan 8.310 nan 0.000 0.459 187 K N 1.147 121.443 120.400 -0.173 0.000 2.296 187 K HA 0.091 4.416 4.320 0.008 0.000 0.200 187 K C -0.018 176.397 176.600 -0.309 0.000 1.048 187 K CA 0.892 57.047 56.287 -0.219 0.000 0.966 187 K CB -0.198 32.171 32.500 -0.219 0.000 0.754 187 K HN 0.490 nan 8.250 nan 0.000 0.466 188 N N 0.173 118.623 118.700 -0.417 0.000 2.351 188 N HA 0.149 4.894 4.740 0.008 0.000 0.254 188 N C 0.359 175.764 175.510 -0.175 0.000 1.241 188 N CA -0.282 52.532 53.050 -0.394 0.000 0.883 188 N CB 0.784 38.792 38.487 -0.797 0.000 1.202 188 N HN 0.062 nan 8.380 nan 0.000 0.512 189 R N 0.562 120.995 120.500 -0.112 0.000 2.096 189 R HA -0.217 4.128 4.340 0.008 0.000 0.240 189 R C 1.587 177.882 176.300 -0.008 0.000 1.139 189 R CA 1.477 57.555 56.100 -0.036 0.000 0.952 189 R CB -0.165 30.116 30.300 -0.033 0.000 0.854 189 R HN 0.301 nan 8.270 nan 0.000 0.436 190 E N 1.345 121.529 120.200 -0.027 0.000 2.023 190 E HA -0.181 4.174 4.350 0.008 0.000 0.196 190 E C 1.814 178.414 176.600 0.000 0.000 1.003 190 E CA 1.678 58.068 56.400 -0.017 0.000 0.809 190 E CB 0.042 29.724 29.700 -0.030 0.000 0.755 190 E HN 0.180 nan 8.360 nan 0.000 0.449 191 K N -0.188 120.215 120.400 0.005 0.000 2.103 191 K HA -0.143 4.182 4.320 0.008 0.000 0.207 191 K C 2.305 178.955 176.600 0.084 0.000 1.048 191 K CA 1.398 57.698 56.287 0.021 0.000 0.930 191 K CB -0.238 32.311 32.500 0.082 0.000 0.716 191 K HN 0.219 nan 8.250 nan 0.000 0.444 192 L N 0.920 122.256 121.223 0.188 0.000 2.109 192 L HA -0.145 4.200 4.340 0.008 0.000 0.207 192 L C 2.453 179.456 176.870 0.221 0.000 1.086 192 L CA 1.220 56.240 54.840 0.301 0.000 0.760 192 L CB -0.415 41.815 42.059 0.286 0.000 0.910 192 L HN 0.234 nan 8.230 nan 0.000 0.437 193 S N -1.337 114.439 115.700 0.127 0.000 2.547 193 S HA -0.171 4.304 4.470 0.008 0.000 0.235 193 S C 1.598 176.236 174.600 0.063 0.000 0.980 193 S CA 0.587 58.844 58.200 0.096 0.000 0.941 193 S CB -0.199 63.032 63.200 0.053 0.000 0.763 193 S HN 0.496 nan 8.310 nan 0.000 0.532 194 Q N 0.298 120.122 119.800 0.039 0.000 2.360 194 Q HA 0.285 4.630 4.340 0.008 0.000 0.202 194 Q C -0.213 175.772 176.000 -0.026 0.000 0.915 194 Q CA 0.290 56.089 55.803 -0.007 0.000 0.943 194 Q CB 0.338 29.049 28.738 -0.044 0.000 1.064 194 Q HN 0.506 nan 8.270 nan 0.000 0.511 195 K N 0.537 120.948 120.400 0.018 0.000 2.259 195 K HA 0.442 4.767 4.320 0.008 0.000 0.249 195 K C -0.758 175.834 176.600 -0.014 0.000 0.942 195 K CA -0.708 55.550 56.287 -0.049 0.000 0.816 195 K CB 2.029 34.489 32.500 -0.066 0.000 1.155 195 K HN -0.138 nan 8.250 nan 0.000 0.428 196 R N 2.908 123.331 120.500 -0.129 0.000 2.393 196 R HA 0.348 4.693 4.340 0.008 0.000 0.315 196 R C -1.402 174.805 176.300 -0.156 0.000 0.952 196 R CA -0.450 55.630 56.100 -0.034 0.000 0.842 196 R CB 0.561 30.861 30.300 0.001 0.000 1.163 196 R HN 0.414 nan 8.270 nan 0.000 0.450 197 F N 2.171 122.221 119.950 0.168 0.000 2.480 197 F HA 0.255 4.786 4.527 0.008 0.000 0.329 197 F C 1.229 177.137 175.800 0.181 0.000 1.091 197 F CA -0.580 57.538 58.000 0.196 0.000 0.972 197 F CB 1.884 41.006 39.000 0.204 0.000 1.150 197 F HN 0.521 nan 8.300 nan 0.000 0.467 198 D N 1.473 122.090 120.400 0.362 0.000 2.269 198 D HA -0.111 4.534 4.640 0.008 0.000 0.208 198 D C -0.301 176.238 176.300 0.398 0.000 0.963 198 D CA 1.557 55.739 54.000 0.303 0.000 0.864 198 D CB 0.319 41.263 40.800 0.240 0.000 0.936 198 D HN 0.190 nan 8.370 nan 0.000 0.505 199 F N 0.834 120.929 119.950 0.241 0.000 2.588 199 F HA 0.309 4.840 4.527 0.008 0.000 0.318 199 F C -1.581 174.289 175.800 0.117 0.000 1.155 199 F CA -1.017 57.080 58.000 0.162 0.000 0.967 199 F CB 1.482 40.572 39.000 0.150 0.000 1.236 199 F HN -0.434 nan 8.300 nan 0.000 0.455 200 V N 7.233 126.900 119.914 -0.411 0.000 2.407 200 V HA 0.374 4.499 4.120 0.008 0.000 0.291 200 V C -1.114 174.511 176.094 -0.782 0.000 1.018 200 V CA -0.736 61.231 62.300 -0.554 0.000 0.842 200 V CB 1.486 33.158 31.823 -0.252 0.000 0.996 200 V HN 0.614 nan 8.190 nan 0.000 0.426 201 F N 6.299 125.622 119.950 -1.045 0.000 2.388 201 F HA 0.718 5.250 4.527 0.008 0.000 0.358 201 F C -0.329 175.103 175.800 -0.613 0.000 1.122 201 F CA -0.673 56.833 58.000 -0.823 0.000 1.056 201 F CB 1.476 40.037 39.000 -0.732 0.000 1.155 201 F HN 0.274 nan 8.300 nan 0.000 0.461 202 V N 6.885 126.186 119.914 -1.022 0.000 2.334 202 V HA 0.161 4.286 4.120 0.008 0.000 0.281 202 V C 0.368 175.854 176.094 -1.014 0.000 1.016 202 V CA -0.578 61.211 62.300 -0.852 0.000 0.832 202 V CB 1.069 32.608 31.823 -0.473 0.000 0.999 202 V HN 0.798 nan 8.190 nan 0.000 0.439 203 D N 2.806 122.629 120.400 -0.962 0.000 2.097 203 D HA -0.121 4.524 4.640 0.008 0.000 0.197 203 D C 0.835 176.945 176.300 -0.316 0.000 0.984 203 D CA 1.205 54.848 54.000 -0.594 0.000 0.826 203 D CB 0.244 40.876 40.800 -0.280 0.000 0.973 203 D HN 0.656 nan 8.370 nan 0.000 0.460 204 D N -0.582 119.673 120.400 -0.242 0.000 2.365 204 D HA 0.040 4.684 4.640 0.008 0.000 0.237 204 D C 1.147 177.366 176.300 -0.134 0.000 1.190 204 D CA -0.163 53.757 54.000 -0.134 0.000 0.867 204 D CB 1.438 42.196 40.800 -0.070 0.000 1.050 204 D HN -0.117 nan 8.370 nan 0.000 0.491 205 V N 3.513 123.361 119.914 -0.110 0.000 2.323 205 V HA -0.159 3.966 4.120 0.008 0.000 0.244 205 V C 1.703 177.774 176.094 -0.038 0.000 1.041 205 V CA 1.198 63.447 62.300 -0.084 0.000 1.025 205 V CB -0.408 31.372 31.823 -0.072 0.000 0.656 205 V HN 0.472 nan 8.190 nan 0.000 0.451 206 D N 0.880 121.264 120.400 -0.026 0.000 2.149 206 D HA -0.151 4.493 4.640 0.008 0.000 0.198 206 D C 2.195 178.494 176.300 -0.003 0.000 0.990 206 D CA 1.702 55.697 54.000 -0.008 0.000 0.839 206 D CB -0.369 40.428 40.800 -0.005 0.000 0.948 206 D HN 0.441 nan 8.370 nan 0.000 0.460 207 A N 0.348 123.161 122.820 -0.011 0.000 1.933 207 A HA -0.142 4.183 4.320 0.008 0.000 0.218 207 A C 2.486 180.075 177.584 0.008 0.000 1.175 207 A CA 1.179 53.215 52.037 -0.002 0.000 0.628 207 A CB -0.682 18.313 19.000 -0.007 0.000 0.814 207 A HN 0.159 nan 8.150 nan 0.000 0.444 208 V N -0.515 119.403 119.914 0.007 0.000 2.332 208 V HA -0.235 3.890 4.120 0.008 0.000 0.248 208 V C 2.190 178.326 176.094 0.069 0.000 1.055 208 V CA 2.108 64.437 62.300 0.049 0.000 1.038 208 V CB -0.619 31.234 31.823 0.051 0.000 0.651 208 V HN 0.548 nan 8.190 nan 0.000 0.450 209 L N -1.575 119.678 121.223 0.050 0.000 2.616 209 L HA 0.164 4.509 4.340 0.008 0.000 0.229 209 L C 2.098 178.979 176.870 0.019 0.000 1.110 209 L CA 0.435 55.302 54.840 0.044 0.000 0.884 209 L CB -0.306 41.784 42.059 0.052 0.000 1.115 209 L HN 0.109 nan 8.230 nan 0.000 0.481 210 K N 1.042 121.450 120.400 0.012 0.000 2.026 210 K HA 0.016 4.340 4.320 0.008 0.000 0.208 210 K C 0.858 177.457 176.600 -0.003 0.000 1.048 210 K CA 1.256 57.546 56.287 0.005 0.000 0.929 210 K CB 0.003 32.505 32.500 0.004 0.000 0.713 210 K HN 0.285 nan 8.250 nan 0.000 0.439 211 A N -0.037 122.780 122.820 -0.006 0.000 2.342 211 A HA 0.274 4.598 4.320 0.008 0.000 0.323 211 A C 0.812 178.377 177.584 -0.033 0.000 1.125 211 A CA -0.520 51.505 52.037 -0.020 0.000 0.785 211 A CB 1.345 20.333 19.000 -0.020 0.000 1.221 211 A HN 0.203 nan 8.150 nan 0.000 0.463 212 S N 1.990 117.656 115.700 -0.057 0.000 2.419 212 S HA -0.179 4.296 4.470 0.008 0.000 0.233 212 S C 1.732 176.264 174.600 -0.113 0.000 1.016 212 S CA 1.280 59.421 58.200 -0.098 0.000 0.974 212 S CB -0.361 62.757 63.200 -0.136 0.000 0.786 212 S HN 0.769 nan 8.310 nan 0.000 0.492 213 R N 1.409 121.857 120.500 -0.087 0.000 2.152 213 R HA -0.027 4.318 4.340 0.008 0.000 0.232 213 R C 1.978 178.252 176.300 -0.044 0.000 1.117 213 R CA 1.188 57.244 56.100 -0.073 0.000 0.981 213 R CB -0.329 29.937 30.300 -0.057 0.000 0.870 213 R HN 0.450 nan 8.270 nan 0.000 0.451 214 N N 0.634 119.319 118.700 -0.025 0.000 2.106 214 N HA -0.132 4.612 4.740 0.008 0.000 0.188 214 N C 1.846 177.377 175.510 0.033 0.000 1.029 214 N CA 1.295 54.351 53.050 0.010 0.000 0.848 214 N CB -0.117 38.382 38.487 0.020 0.000 1.007 214 N HN 0.195 nan 8.380 nan 0.000 0.423 215 I N 1.381 121.954 120.570 0.006 0.000 2.163 215 I HA -0.271 3.904 4.170 0.008 0.000 0.243 215 I C 1.598 177.687 176.117 -0.048 0.000 1.085 215 I CA 1.274 62.562 61.300 -0.020 0.000 1.347 215 I CB -0.249 37.633 38.000 -0.197 0.000 1.044 215 I HN 0.005 nan 8.210 nan 0.000 0.408 216 D N 0.268 120.621 120.400 -0.078 0.000 2.123 216 D HA -0.154 4.491 4.640 0.008 0.000 0.196 216 D C 2.267 178.571 176.300 0.006 0.000 0.992 216 D CA 1.709 55.671 54.000 -0.063 0.000 0.833 216 D CB -0.453 40.292 40.800 -0.091 0.000 0.954 216 D HN 0.273 nan 8.370 nan 0.000 0.455 217 T N 0.723 115.293 114.554 0.026 0.000 2.708 217 T HA -0.089 4.266 4.350 0.008 0.000 0.266 217 T C 2.176 176.941 174.700 0.109 0.000 1.037 217 T CA 0.663 62.801 62.100 0.063 0.000 1.146 217 T CB -0.373 68.528 68.868 0.055 0.000 0.865 217 T HN 0.116 nan 8.240 nan 0.000 0.435 218 L N 0.370 121.666 121.223 0.122 0.000 2.046 218 L HA -0.049 4.296 4.340 0.008 0.000 0.208 218 L C 2.526 179.513 176.870 0.194 0.000 1.077 218 L CA 1.104 56.040 54.840 0.160 0.000 0.747 218 L CB -0.653 41.524 42.059 0.196 0.000 0.896 218 L HN 0.253 nan 8.230 nan 0.000 0.432 219 L N -1.091 120.242 121.223 0.183 0.000 2.046 219 L HA -0.241 4.104 4.340 0.008 0.000 0.208 219 L C 2.647 179.601 176.870 0.140 0.000 1.077 219 L CA 1.387 56.327 54.840 0.168 0.000 0.747 219 L CB -0.399 41.706 42.059 0.076 0.000 0.896 219 L HN 0.312 nan 8.230 nan 0.000 0.432 220 M N -1.246 118.422 119.600 0.114 0.000 2.229 220 M HA -0.189 4.296 4.480 0.008 0.000 0.264 220 M C 2.308 178.705 176.300 0.162 0.000 1.063 220 M CA 1.629 56.996 55.300 0.111 0.000 1.114 220 M CB -0.197 32.451 32.600 0.079 0.000 1.387 220 M HN 0.263 nan 8.290 nan 0.000 0.420 221 M N -0.057 119.671 119.600 0.213 0.000 2.374 221 M HA -0.097 4.388 4.480 0.008 0.000 0.264 221 M C 1.574 178.081 176.300 0.346 0.000 1.067 221 M CA 1.014 56.516 55.300 0.336 0.000 1.103 221 M CB -0.208 32.591 32.600 0.333 0.000 1.402 221 M HN 0.270 nan 8.290 nan 0.000 0.444 222 V N -3.639 116.421 119.914 0.244 0.000 3.514 222 V HA 0.495 4.620 4.120 0.008 0.000 0.301 222 V C 0.944 177.147 176.094 0.183 0.000 1.346 222 V CA 0.427 62.863 62.300 0.227 0.000 1.156 222 V CB -0.680 31.267 31.823 0.207 0.000 1.029 222 V HN 0.604 nan 8.190 nan 0.000 0.428 223 G N 1.007 109.902 108.800 0.158 0.000 2.131 223 G HA2 -0.203 3.762 3.960 0.008 0.000 0.223 223 G HA3 -0.203 3.762 3.960 0.008 0.000 0.223 223 G C -0.182 174.780 174.900 0.104 0.000 0.990 223 G CA 0.106 45.275 45.100 0.115 0.000 0.671 223 G HN 0.611 nan 8.290 nan 0.000 0.521 224 I N 2.032 122.669 120.570 0.111 0.000 2.301 224 I HA 0.279 4.454 4.170 0.008 0.000 0.292 224 I C -1.844 174.313 176.117 0.067 0.000 1.046 224 I CA -2.268 59.090 61.300 0.096 0.000 1.282 224 I CB 1.205 39.270 38.000 0.108 0.000 1.409 224 I HN -0.127 nan 8.210 nan 0.000 0.484 225 P HA -0.006 nan 4.420 nan 0.000 0.269 225 P C 0.714 178.026 177.300 0.020 0.000 1.209 225 P CA -0.093 63.029 63.100 0.036 0.000 0.776 225 P CB 0.751 32.472 31.700 0.036 0.000 0.876 226 E N 1.586 121.791 120.200 0.008 0.000 2.114 226 E HA -0.306 4.049 4.350 0.008 0.000 0.199 226 E C 1.126 177.715 176.600 -0.018 0.000 1.008 226 E CA 1.697 58.090 56.400 -0.011 0.000 0.810 226 E CB -0.021 29.671 29.700 -0.013 0.000 0.739 226 E HN 0.450 nan 8.360 nan 0.000 0.456 227 E N 0.062 120.258 120.200 -0.006 0.000 2.110 227 E HA -0.165 4.190 4.350 0.008 0.000 0.193 227 E C 1.953 178.544 176.600 -0.015 0.000 0.988 227 E CA 1.217 57.614 56.400 -0.005 0.000 0.804 227 E CB -0.073 29.633 29.700 0.010 0.000 0.745 227 E HN 0.379 nan 8.360 nan 0.000 0.458 228 I N 0.184 120.750 120.570 -0.008 0.000 2.353 228 I HA -0.180 3.995 4.170 0.008 0.000 0.248 228 I C 1.943 177.975 176.117 -0.141 0.000 1.119 228 I CA 0.734 62.016 61.300 -0.030 0.000 1.417 228 I CB -0.044 37.991 38.000 0.059 0.000 1.078 228 I HN 0.085 nan 8.210 nan 0.000 0.421 229 I N 0.101 120.619 120.570 -0.088 0.000 2.226 229 I HA -0.285 3.890 4.170 0.008 0.000 0.245 229 I C 2.656 178.715 176.117 -0.096 0.000 1.100 229 I CA 1.285 62.523 61.300 -0.102 0.000 1.374 229 I CB -0.332 37.623 38.000 -0.074 0.000 1.057 229 I HN 0.094 nan 8.210 nan 0.000 0.413 230 R N 0.884 121.342 120.500 -0.070 0.000 2.073 230 R HA -0.161 4.184 4.340 0.008 0.000 0.234 230 R C 2.329 178.608 176.300 -0.035 0.000 1.134 230 R CA 1.490 57.573 56.100 -0.028 0.000 0.952 230 R CB -0.274 30.011 30.300 -0.025 0.000 0.850 230 R HN 0.190 nan 8.270 nan 0.000 0.433 231 K N -0.311 120.027 120.400 -0.104 0.000 2.026 231 K HA -0.109 4.216 4.320 0.008 0.000 0.208 231 K C 1.982 178.384 176.600 -0.331 0.000 1.048 231 K CA 1.413 57.618 56.287 -0.136 0.000 0.929 231 K CB -0.135 32.329 32.500 -0.061 0.000 0.713 231 K HN 0.213 nan 8.250 nan 0.000 0.439 232 A N 0.712 123.112 122.820 -0.699 0.000 1.865 232 A HA -0.212 4.112 4.320 0.008 0.000 0.217 232 A C 2.026 179.451 177.584 -0.265 0.000 1.191 232 A CA 1.584 53.101 52.037 -0.867 0.000 0.623 232 A CB -0.908 17.628 19.000 -0.773 0.000 0.826 232 A HN 0.474 nan 8.150 nan 0.000 0.444 233 F N 0.880 120.681 119.950 -0.249 0.000 2.134 233 F HA -0.152 4.381 4.527 0.009 0.000 0.299 233 F C 2.809 178.550 175.800 -0.098 0.000 1.097 233 F CA 1.795 59.706 58.000 -0.148 0.000 1.264 233 F CB -0.365 38.556 39.000 -0.132 0.000 1.001 233 F HN 0.262 nan 8.300 nan 0.000 0.479 234 S N -0.947 114.727 115.700 -0.043 0.000 2.368 234 S HA -0.204 4.271 4.470 0.008 0.000 0.225 234 S C 2.049 176.581 174.600 -0.113 0.000 1.030 234 S CA 2.161 60.323 58.200 -0.064 0.000 0.999 234 S CB -0.757 62.447 63.200 0.007 0.000 0.844 234 S HN 0.507 nan 8.310 nan 0.000 0.459 235 T N 2.243 116.749 114.554 -0.079 0.000 2.777 235 T HA 0.082 4.437 4.350 0.008 0.000 0.266 235 T C 1.744 176.396 174.700 -0.081 0.000 1.040 235 T CA 1.491 63.575 62.100 -0.027 0.000 1.141 235 T CB -0.389 68.544 68.868 0.107 0.000 0.868 235 T HN 0.414 nan 8.240 nan 0.000 0.444 236 I N 0.880 121.361 120.570 -0.148 0.000 2.208 236 I HA -0.179 3.996 4.170 0.008 0.000 0.245 236 I C 2.637 178.601 176.117 -0.254 0.000 1.097 236 I CA 1.280 62.470 61.300 -0.183 0.000 1.363 236 I CB -0.293 37.584 38.000 -0.205 0.000 1.051 236 I HN 0.147 nan 8.210 nan 0.000 0.413 237 K N 0.711 120.867 120.400 -0.407 0.000 2.103 237 K HA -0.253 4.072 4.320 0.008 0.000 0.207 237 K C 2.089 178.581 176.600 -0.180 0.000 1.048 237 K CA 1.607 57.677 56.287 -0.362 0.000 0.930 237 K CB -0.033 32.201 32.500 -0.443 0.000 0.716 237 K HN 0.401 nan 8.250 nan 0.000 0.444 238 Q N -1.405 118.315 119.800 -0.133 0.000 2.364 238 Q HA -0.034 4.311 4.340 0.008 0.000 0.207 238 Q C 0.884 176.848 176.000 -0.059 0.000 0.970 238 Q CA 0.922 56.681 55.803 -0.074 0.000 0.888 238 Q CB 0.366 29.074 28.738 -0.050 0.000 0.951 238 Q HN 0.611 nan 8.270 nan 0.000 0.469 239 G N 0.317 109.076 108.800 -0.069 0.000 2.138 239 G HA2 -0.190 3.775 3.960 0.008 0.000 0.193 239 G HA3 -0.190 3.775 3.960 0.008 0.000 0.193 239 G C -0.148 174.732 174.900 -0.032 0.000 0.998 239 G CA -0.372 44.699 45.100 -0.048 0.000 0.668 239 G HN 0.093 nan 8.290 nan 0.000 0.516 240 K N -0.405 119.977 120.400 -0.030 0.000 2.139 240 K HA 0.724 5.049 4.320 0.008 0.000 0.243 240 K C 0.015 176.621 176.600 0.010 0.000 0.983 240 K CA -0.876 55.407 56.287 -0.006 0.000 0.890 240 K CB 1.554 34.057 32.500 0.004 0.000 1.090 240 K HN 0.150 nan 8.250 nan 0.000 0.445 241 I N 1.953 122.537 120.570 0.023 0.000 2.331 241 I HA 0.118 4.293 4.170 0.008 0.000 0.292 241 I C -0.492 175.670 176.117 0.074 0.000 0.998 241 I CA -0.717 60.609 61.300 0.042 0.000 1.267 241 I CB 0.527 38.540 38.000 0.022 0.000 1.386 241 I HN 0.446 nan 8.210 nan 0.000 0.476 242 Y N 6.351 126.646 120.300 -0.008 0.000 2.335 242 Y HA 0.236 4.790 4.550 0.007 0.000 0.331 242 Y C -0.072 175.838 175.900 0.018 0.000 1.094 242 Y CA -0.447 57.655 58.100 0.003 0.000 1.253 242 Y CB 0.705 39.167 38.460 0.004 0.000 1.203 242 Y HN 0.508 nan 8.280 nan 0.000 0.508 243 E N 6.858 126.645 120.200 -0.689 0.000 2.055 243 E HA 0.202 4.556 4.350 0.008 0.000 0.274 243 E C -0.603 175.546 176.600 -0.751 0.000 0.949 243 E CA -0.775 55.331 56.400 -0.490 0.000 0.775 243 E CB 0.579 30.105 29.700 -0.290 0.000 1.097 243 E HN 0.603 nan 8.360 nan 0.000 0.404 244 R N 2.885 123.175 120.500 -0.350 0.000 2.734 244 R HA 0.189 4.534 4.340 0.008 0.000 0.266 244 R C -2.111 174.156 176.300 -0.055 0.000 1.044 244 R CA -1.299 54.758 56.100 -0.072 0.000 1.128 244 R CB -0.437 29.953 30.300 0.151 0.000 1.010 244 R HN 0.136 nan 8.270 nan 0.000 0.461 245 P HA 0.053 nan 4.420 nan 0.000 0.271 245 P C -0.645 176.684 177.300 0.048 0.000 1.226 245 P CA -0.122 63.000 63.100 0.037 0.000 0.765 245 P CB 0.922 32.667 31.700 0.076 0.000 0.835 246 K N 2.350 122.769 120.400 0.033 0.000 2.211 246 K HA -0.105 4.220 4.320 0.008 0.000 0.203 246 K C 1.397 178.028 176.600 0.053 0.000 1.050 246 K CA 1.180 57.493 56.287 0.043 0.000 0.945 246 K CB -0.170 32.351 32.500 0.035 0.000 0.732 246 K HN 0.515 nan 8.250 nan 0.000 0.451 247 N N 1.367 120.097 118.700 0.050 0.000 2.461 247 N HA -0.103 4.641 4.740 0.008 0.000 0.188 247 N C 1.584 177.129 175.510 0.059 0.000 1.134 247 N CA 0.372 53.453 53.050 0.051 0.000 0.878 247 N CB -0.114 38.399 38.487 0.043 0.000 0.972 247 N HN 0.089 nan 8.380 nan 0.000 0.456 248 L N 1.134 122.399 121.223 0.069 0.000 2.093 248 L HA -0.007 4.338 4.340 0.008 0.000 0.208 248 L C -0.091 176.828 176.870 0.082 0.000 1.085 248 L CA 1.193 56.080 54.840 0.078 0.000 0.755 248 L CB -0.575 41.541 42.059 0.095 0.000 0.904 248 L HN -0.018 nan 8.230 nan 0.000 0.435 249 K N 0.174 120.626 120.400 0.087 0.000 4.040 249 K HA -0.152 4.173 4.320 0.008 0.000 0.279 249 K C -2.066 174.599 176.600 0.108 0.000 0.890 249 K CA 0.691 57.035 56.287 0.094 0.000 0.782 249 K CB -2.325 30.224 32.500 0.082 0.000 1.613 249 K HN 0.438 nan 8.250 nan 0.000 0.440 250 P HA 0.121 nan 4.420 nan 0.000 0.272 250 P C 0.816 178.209 177.300 0.154 0.000 1.240 250 P CA -0.080 63.106 63.100 0.142 0.000 0.791 250 P CB 0.662 32.459 31.700 0.162 0.000 0.978 251 G N 0.114 109.018 108.800 0.173 0.000 2.612 251 G HA2 0.405 4.369 3.960 0.008 0.000 0.275 251 G HA3 0.405 4.369 3.960 0.008 0.000 0.275 251 G C -0.232 174.788 174.900 0.200 0.000 1.268 251 G CA -0.839 44.381 45.100 0.199 0.000 0.989 251 G HN 0.437 nan 8.290 nan 0.000 0.505 252 I N -0.012 120.703 120.570 0.240 0.000 2.371 252 I HA 0.216 4.390 4.170 0.008 0.000 0.290 252 I C -0.377 175.834 176.117 0.158 0.000 1.028 252 I CA -0.316 61.117 61.300 0.221 0.000 1.345 252 I CB 1.485 39.676 38.000 0.319 0.000 1.407 252 I HN 0.141 nan 8.210 nan 0.000 0.501 253 L N 8.669 129.879 121.223 -0.021 0.000 2.305 253 L HA 0.575 4.919 4.340 0.008 0.000 0.284 253 L C -0.829 175.774 176.870 -0.444 0.000 1.013 253 L CA -0.291 54.449 54.840 -0.168 0.000 0.819 253 L CB 1.446 43.469 42.059 -0.061 0.000 1.227 253 L HN 0.291 nan 8.230 nan 0.000 0.417 254 V N 6.008 125.673 119.914 -0.416 0.000 2.409 254 V HA 0.505 4.630 4.120 0.008 0.000 0.291 254 V C -0.419 175.358 176.094 -0.529 0.000 1.020 254 V CA -0.674 61.278 62.300 -0.581 0.000 0.848 254 V CB 1.875 33.472 31.823 -0.376 0.000 0.990 254 V HN 0.514 nan 8.190 nan 0.000 0.430 255 V N 3.774 123.376 119.914 -0.520 0.000 2.398 255 V HA 0.255 4.380 4.120 0.008 0.000 0.286 255 V C 1.223 177.085 176.094 -0.387 0.000 1.026 255 V CA 0.073 62.120 62.300 -0.422 0.000 0.868 255 V CB 1.545 33.211 31.823 -0.261 0.000 0.982 255 V HN 0.924 nan 8.190 nan 0.000 0.443 256 S N 2.557 117.993 115.700 -0.440 0.000 2.399 256 S HA -0.065 4.410 4.470 0.008 0.000 0.231 256 S C 0.948 175.438 174.600 -0.183 0.000 1.022 256 S CA 1.449 59.459 58.200 -0.317 0.000 0.983 256 S CB 0.054 63.057 63.200 -0.328 0.000 0.803 256 S HN 1.028 nan 8.310 nan 0.000 0.480 257 S N -1.092 114.521 115.700 -0.145 0.000 2.840 257 S HA 0.849 5.324 4.470 0.008 0.000 0.307 257 S C -1.090 173.478 174.600 -0.054 0.000 1.180 257 S CA -0.346 57.808 58.200 -0.077 0.000 0.846 257 S CB 1.540 64.709 63.200 -0.051 0.000 1.233 257 S HN 0.293 nan 8.310 nan 0.000 0.548 258 A N 0.379 123.187 122.820 -0.020 0.000 2.413 258 A HA 0.794 5.119 4.320 0.008 0.000 0.307 258 A C -0.197 177.388 177.584 0.002 0.000 1.087 258 A CA -0.627 51.409 52.037 -0.002 0.000 0.750 258 A CB 1.451 20.464 19.000 0.022 0.000 1.296 258 A HN 0.942 nan 8.150 nan 0.000 0.423 259 T N 0.905 115.464 114.554 0.008 0.000 2.794 259 T HA 0.435 4.789 4.350 0.008 0.000 0.296 259 T C 1.277 175.987 174.700 0.016 0.000 0.949 259 T CA 0.315 62.422 62.100 0.011 0.000 1.101 259 T CB 0.562 69.439 68.868 0.015 0.000 0.905 259 T HN 1.130 nan 8.240 nan 0.000 0.516 260 A N 5.363 128.191 122.820 0.014 0.000 2.015 260 A HA 0.126 4.451 4.320 0.008 0.000 0.219 260 A C 1.212 178.806 177.584 0.016 0.000 1.163 260 A CA 1.025 53.072 52.037 0.016 0.000 0.646 260 A CB -0.031 18.977 19.000 0.014 0.000 0.806 260 A HN 0.782 nan 8.150 nan 0.000 0.448 261 K N 0.925 121.334 120.400 0.015 0.000 2.606 261 K HA 0.265 4.590 4.320 0.008 0.000 0.196 261 K C -2.964 173.646 176.600 0.018 0.000 1.048 261 K CA -1.837 54.459 56.287 0.015 0.000 1.017 261 K CB 1.288 33.795 32.500 0.013 0.000 1.413 261 K HN 0.215 nan 8.250 nan 0.000 0.568 262 P HA 0.147 nan 4.420 nan 0.000 0.276 262 P C -0.829 176.485 177.300 0.023 0.000 1.235 262 P CA -0.320 62.795 63.100 0.025 0.000 0.772 262 P CB 0.889 32.606 31.700 0.028 0.000 0.871 263 R N 2.086 122.601 120.500 0.025 0.000 2.439 263 R HA 0.669 5.014 4.340 0.008 0.000 0.310 263 R C 0.278 176.593 176.300 0.025 0.000 0.955 263 R CA -0.328 55.785 56.100 0.022 0.000 0.853 263 R CB 1.846 32.156 30.300 0.018 0.000 1.171 263 R HN 0.868 nan 8.270 nan 0.000 0.449 264 G N 1.541 110.356 108.800 0.025 0.000 2.549 264 G HA2 -0.207 3.758 3.960 0.008 0.000 0.404 264 G HA3 -0.207 3.758 3.960 0.008 0.000 0.404 264 G C 0.200 175.121 174.900 0.036 0.000 1.292 264 G CA -0.707 44.413 45.100 0.034 0.000 0.935 264 G HN 0.489 nan 8.290 nan 0.000 0.512 265 I N 0.482 121.088 120.570 0.060 0.000 2.852 265 I HA 0.068 4.243 4.170 0.008 0.000 0.264 265 I C 2.840 179.027 176.117 0.116 0.000 1.179 265 I CA 0.314 61.642 61.300 0.047 0.000 1.480 265 I CB -0.212 37.779 38.000 -0.015 0.000 1.111 265 I HN 0.429 nan 8.210 nan 0.000 0.441 266 R N 1.035 121.637 120.500 0.171 0.000 2.091 266 R HA -0.137 4.208 4.340 0.008 0.000 0.238 266 R C -0.467 175.784 176.300 -0.082 0.000 1.136 266 R CA 1.611 57.763 56.100 0.088 0.000 0.959 266 R CB -2.028 28.255 30.300 -0.029 0.000 0.856 266 R HN 0.304 nan 8.270 nan 0.000 0.437 267 P HA -0.029 nan 4.420 nan 0.000 0.234 267 P C 1.132 178.400 177.300 -0.054 0.000 1.167 267 P CA 0.757 63.826 63.100 -0.051 0.000 0.763 267 P CB -0.128 31.622 31.700 0.084 0.000 0.835 268 L N -1.423 119.771 121.223 -0.048 0.000 2.465 268 L HA -0.059 4.286 4.340 0.008 0.000 0.224 268 L C 2.111 178.949 176.870 -0.053 0.000 1.145 268 L CA 0.661 55.481 54.840 -0.033 0.000 0.834 268 L CB -0.654 41.391 42.059 -0.024 0.000 0.944 268 L HN 0.029 nan 8.230 nan 0.000 0.451 269 L N -1.261 119.880 121.223 -0.137 0.000 2.131 269 L HA -0.221 4.124 4.340 0.008 0.000 0.210 269 L C 2.389 179.184 176.870 -0.124 0.000 1.092 269 L CA 1.222 55.968 54.840 -0.157 0.000 0.759 269 L CB -0.420 41.487 42.059 -0.255 0.000 0.903 269 L HN 0.149 nan 8.230 nan 0.000 0.435 270 F N -0.253 119.635 119.950 -0.103 0.000 2.186 270 F HA -0.160 4.372 4.527 0.008 0.000 0.299 270 F C 2.746 178.434 175.800 -0.186 0.000 1.090 270 F CA 1.150 59.006 58.000 -0.239 0.000 1.307 270 F CB -0.704 37.893 39.000 -0.672 0.000 1.019 270 F HN 0.005 nan 8.300 nan 0.000 0.489 271 R N 0.508 121.027 120.500 0.031 0.000 2.073 271 R HA -0.161 4.184 4.340 0.008 0.000 0.234 271 R C 1.500 177.865 176.300 0.107 0.000 1.134 271 R CA 2.155 58.286 56.100 0.052 0.000 0.952 271 R CB -0.383 29.936 30.300 0.033 0.000 0.850 271 R HN 0.132 nan 8.270 nan 0.000 0.433 272 D N -0.045 120.423 120.400 0.114 0.000 2.249 272 D HA -0.008 4.637 4.640 0.008 0.000 0.205 272 D C 1.845 178.275 176.300 0.217 0.000 0.962 272 D CA 0.730 54.829 54.000 0.165 0.000 0.860 272 D CB 0.239 41.164 40.800 0.208 0.000 0.955 272 D HN 0.290 nan 8.370 nan 0.000 0.505 273 L N -0.645 120.702 121.223 0.207 0.000 2.357 273 L HA 0.184 4.529 4.340 0.008 0.000 0.211 273 L C 1.666 178.683 176.870 0.246 0.000 1.075 273 L CA 0.445 55.421 54.840 0.227 0.000 0.830 273 L CB 0.412 42.580 42.059 0.182 0.000 0.996 273 L HN -0.084 nan 8.230 nan 0.000 0.467 274 L N -1.101 120.301 121.223 0.300 0.000 2.966 274 L HA 0.250 4.595 4.340 0.008 0.000 0.262 274 L C -0.183 176.935 176.870 0.412 0.000 1.165 274 L CA -0.078 54.993 54.840 0.386 0.000 0.978 274 L CB 0.176 42.580 42.059 0.575 0.000 1.337 274 L HN 0.260 nan 8.230 nan 0.000 0.563 275 N N 0.996 119.879 118.700 0.304 0.000 2.727 275 N HA -0.249 4.496 4.740 0.008 0.000 0.249 275 N C -0.586 175.133 175.510 0.349 0.000 1.048 275 N CA 0.715 53.918 53.050 0.255 0.000 0.714 275 N CB -1.121 37.479 38.487 0.190 0.000 0.959 275 N HN 0.457 nan 8.380 nan 0.000 0.544 276 F N -2.375 117.653 119.950 0.131 0.000 2.713 276 F HA 0.729 5.261 4.527 0.008 0.000 0.311 276 F C -0.635 175.234 175.800 0.115 0.000 1.141 276 F CA -0.775 57.290 58.000 0.107 0.000 0.939 276 F CB 0.981 40.034 39.000 0.089 0.000 1.325 276 F HN -0.087 nan 8.300 nan 0.000 0.453 277 T N -0.769 113.740 114.554 -0.076 0.000 2.908 277 T HA 0.611 4.965 4.350 0.008 0.000 0.290 277 T C -0.366 174.290 174.700 -0.075 0.000 1.034 277 T CA -0.623 61.367 62.100 -0.185 0.000 1.010 277 T CB 1.644 70.500 68.868 -0.021 0.000 1.068 277 T HN 0.686 nan 8.240 nan 0.000 0.481 278 V N 1.293 121.139 119.914 -0.113 0.000 3.621 278 V HA 0.367 4.491 4.120 0.008 0.000 0.285 278 V C 1.488 177.593 176.094 0.020 0.000 1.346 278 V CA 0.734 63.026 62.300 -0.014 0.000 1.104 278 V CB -0.331 31.457 31.823 -0.057 0.000 0.913 278 V HN 1.109 nan 8.190 nan 0.000 0.432 279 G N 0.161 108.974 108.800 0.022 0.000 2.945 279 G HA2 0.382 4.347 3.960 0.008 0.000 0.156 279 G HA3 0.382 4.347 3.960 0.008 0.000 0.156 279 G C -0.216 174.705 174.900 0.034 0.000 1.375 279 G CA -0.816 44.302 45.100 0.029 0.000 1.039 279 G HN 0.289 nan 8.290 nan 0.000 0.586 280 R N -0.432 120.088 120.500 0.032 0.000 2.539 280 R HA 0.383 4.728 4.340 0.008 0.000 0.275 280 R C -0.420 175.905 176.300 0.041 0.000 1.077 280 R CA -0.420 55.701 56.100 0.035 0.000 1.097 280 R CB 0.801 31.118 30.300 0.029 0.000 1.018 280 R HN 0.385 nan 8.270 nan 0.000 0.483 281 L N 0.560 121.811 121.223 0.047 0.000 2.295 281 L HA 0.333 4.677 4.340 0.008 0.000 0.288 281 L C -0.288 176.609 176.870 0.045 0.000 1.079 281 L CA -0.501 54.372 54.840 0.054 0.000 0.830 281 L CB 0.569 42.666 42.059 0.065 0.000 1.200 281 L HN 0.165 nan 8.230 nan 0.000 0.438 282 V N 2.100 122.040 119.914 0.044 0.000 2.963 282 V HA 0.150 4.275 4.120 0.008 0.000 0.306 282 V C 1.234 177.352 176.094 0.040 0.000 1.077 282 V CA -0.169 62.154 62.300 0.038 0.000 1.124 282 V CB 1.147 32.991 31.823 0.035 0.000 0.987 282 V HN 0.993 nan 8.190 nan 0.000 0.487 283 S N 2.064 117.785 115.700 0.035 0.000 2.558 283 S HA 0.055 4.530 4.470 0.008 0.000 0.288 283 S C 0.540 175.164 174.600 0.040 0.000 1.318 283 S CA -0.594 57.627 58.200 0.035 0.000 1.056 283 S CB 0.707 63.926 63.200 0.031 0.000 0.853 283 S HN 0.548 nan 8.310 nan 0.000 0.505 284 V N 4.481 124.421 119.914 0.043 0.000 3.415 284 V HA 0.307 4.432 4.120 0.008 0.000 0.325 284 V C 1.066 177.191 176.094 0.052 0.000 1.313 284 V CA 0.161 62.490 62.300 0.049 0.000 1.228 284 V CB -1.413 30.442 31.823 0.052 0.000 1.131 284 V HN 0.882 nan 8.190 nan 0.000 0.433 285 A N 1.017 123.867 122.820 0.050 0.000 2.409 285 A HA 0.585 4.910 4.320 0.008 0.000 0.267 285 A C 0.596 178.215 177.584 0.058 0.000 1.127 285 A CA -0.240 51.834 52.037 0.061 0.000 0.795 285 A CB 0.229 19.264 19.000 0.058 0.000 1.061 285 A HN 0.512 nan 8.150 nan 0.000 0.502 286 R N 1.196 121.738 120.500 0.070 0.000 2.652 286 R HA 0.219 4.564 4.340 0.008 0.000 0.272 286 R C 0.374 176.697 176.300 0.039 0.000 1.162 286 R CA -0.287 55.844 56.100 0.052 0.000 1.199 286 R CB 0.212 30.547 30.300 0.058 0.000 1.166 286 R HN 0.715 nan 8.270 nan 0.000 0.597 287 N N 0.837 119.545 118.700 0.013 0.000 3.229 287 N HA 0.213 4.958 4.740 0.008 0.000 0.275 287 N C -1.340 174.151 175.510 -0.032 0.000 1.225 287 N CA -0.014 53.034 53.050 -0.003 0.000 1.119 287 N CB -0.227 38.254 38.487 -0.010 0.000 1.392 287 N HN 0.367 nan 8.380 nan 0.000 0.520 288 I N 0.037 120.582 120.570 -0.042 0.000 2.530 288 I HA 0.294 4.469 4.170 0.008 0.000 0.297 288 I C 0.095 176.115 176.117 -0.163 0.000 1.011 288 I CA -0.767 60.443 61.300 -0.150 0.000 1.107 288 I CB 2.223 40.062 38.000 -0.268 0.000 1.285 288 I HN -0.002 nan 8.210 nan 0.000 0.436 289 T N 3.896 118.356 114.554 -0.157 0.000 2.758 289 T HA 0.359 4.714 4.350 0.008 0.000 0.285 289 T C -0.481 174.165 174.700 -0.089 0.000 0.981 289 T CA -0.456 61.606 62.100 -0.063 0.000 0.965 289 T CB 0.104 68.971 68.868 -0.001 0.000 0.927 289 T HN 0.333 nan 8.240 nan 0.000 0.448 290 H N 2.361 121.520 119.070 0.149 0.000 2.519 290 H HA 0.509 5.070 4.556 0.009 0.000 0.316 290 H C -0.539 174.893 175.328 0.173 0.000 1.065 290 H CA -0.393 55.784 56.048 0.215 0.000 1.264 290 H CB 1.314 31.214 29.762 0.231 0.000 1.413 290 H HN 0.265 nan 8.280 nan 0.000 0.465 291 V N 4.245 124.342 119.914 0.305 0.000 2.588 291 V HA 0.295 4.420 4.120 0.008 0.000 0.304 291 V C 0.307 176.498 176.094 0.161 0.000 1.042 291 V CA -0.977 61.443 62.300 0.200 0.000 0.877 291 V CB 2.534 34.480 31.823 0.206 0.000 0.996 291 V HN 0.643 nan 8.190 nan 0.000 0.425 292 R N 4.543 125.045 120.500 0.003 0.000 2.393 292 R HA 0.540 4.885 4.340 0.008 0.000 0.310 292 R C -1.532 174.612 176.300 -0.260 0.000 0.968 292 R CA -0.605 55.375 56.100 -0.201 0.000 0.867 292 R CB 1.389 31.341 30.300 -0.581 0.000 1.124 292 R HN 0.572 nan 8.270 nan 0.000 0.450 293 I N 3.245 123.596 120.570 -0.365 0.000 2.339 293 I HA 0.072 4.247 4.170 0.008 0.000 0.290 293 I C 0.962 176.873 176.117 -0.344 0.000 0.994 293 I CA -0.248 60.801 61.300 -0.418 0.000 1.191 293 I CB 1.382 38.861 38.000 -0.869 0.000 1.343 293 I HN 0.562 nan 8.210 nan 0.000 0.458 294 S N 5.662 121.211 115.700 -0.251 0.000 3.456 294 S HA 0.346 4.821 4.470 0.008 0.000 0.229 294 S C 0.193 174.715 174.600 -0.130 0.000 1.416 294 S CA -0.006 58.071 58.200 -0.204 0.000 1.197 294 S CB -0.780 62.320 63.200 -0.168 0.000 1.201 294 S HN 0.831 nan 8.310 nan 0.000 0.479 295 S N 1.027 116.655 115.700 -0.121 0.000 2.683 295 S HA 0.439 4.914 4.470 0.008 0.000 0.264 295 S C -0.973 173.604 174.600 -0.038 0.000 1.066 295 S CA -1.159 57.001 58.200 -0.066 0.000 0.846 295 S CB 0.669 63.855 63.200 -0.023 0.000 1.114 295 S HN 0.327 nan 8.310 nan 0.000 0.476 296 R N 0.875 121.309 120.500 -0.111 0.000 2.997 296 R HA 0.366 4.711 4.340 0.008 0.000 0.358 296 R C -0.215 176.049 176.300 -0.061 0.000 1.191 296 R CA -0.235 55.646 56.100 -0.365 0.000 1.113 296 R CB 0.824 30.817 30.300 -0.513 0.000 1.433 296 R HN 0.664 nan 8.270 nan 0.000 0.584 297 S N 0.868 116.645 115.700 0.128 0.000 2.455 297 S HA 0.128 4.603 4.470 0.008 0.000 0.278 297 S C 1.168 175.872 174.600 0.173 0.000 1.216 297 S CA -0.245 58.038 58.200 0.139 0.000 1.055 297 S CB 0.648 63.921 63.200 0.123 0.000 0.939 297 S HN 0.297 nan 8.310 nan 0.000 0.494 298 K N 3.280 123.688 120.400 0.014 0.000 2.283 298 K HA -0.092 4.233 4.320 0.008 0.000 0.202 298 K C 1.444 177.931 176.600 -0.190 0.000 1.048 298 K CA 1.277 57.399 56.287 -0.276 0.000 0.948 298 K CB 0.069 32.048 32.500 -0.869 0.000 0.742 298 K HN 0.580 nan 8.250 nan 0.000 0.458 299 E N 0.980 121.141 120.200 -0.065 0.000 2.072 299 E HA -0.151 4.204 4.350 0.008 0.000 0.191 299 E C 1.759 178.358 176.600 -0.002 0.000 0.985 299 E CA 1.122 57.513 56.400 -0.015 0.000 0.801 299 E CB 0.033 29.751 29.700 0.029 0.000 0.750 299 E HN 0.023 nan 8.360 nan 0.000 0.452 300 K N 0.253 120.690 120.400 0.061 0.000 2.097 300 K HA -0.090 4.235 4.320 0.008 0.000 0.206 300 K C 1.863 178.518 176.600 0.091 0.000 1.049 300 K CA 0.536 56.887 56.287 0.106 0.000 0.933 300 K CB -0.276 32.371 32.500 0.245 0.000 0.717 300 K HN 0.064 nan 8.250 nan 0.000 0.442 301 L N -0.074 121.182 121.223 0.055 0.000 2.017 301 L HA -0.130 4.214 4.340 0.008 0.000 0.208 301 L C 1.826 178.533 176.870 -0.271 0.000 1.073 301 L CA 1.524 56.274 54.840 -0.150 0.000 0.745 301 L CB -0.524 41.265 42.059 -0.450 0.000 0.894 301 L HN -0.028 nan 8.230 nan 0.000 0.432 302 V N 1.072 120.839 119.914 -0.245 0.000 2.332 302 V HA -0.316 3.809 4.120 0.008 0.000 0.248 302 V C 2.635 178.650 176.094 -0.132 0.000 1.055 302 V CA 2.121 64.293 62.300 -0.212 0.000 1.038 302 V CB -1.005 30.771 31.823 -0.077 0.000 0.651 302 V HN 0.748 nan 8.190 nan 0.000 0.450 303 E N 0.015 120.136 120.200 -0.131 0.000 2.268 303 E HA -0.166 4.189 4.350 0.008 0.000 0.195 303 E C 2.131 178.519 176.600 -0.353 0.000 0.995 303 E CA 1.170 57.473 56.400 -0.162 0.000 0.836 303 E CB -0.302 29.334 29.700 -0.108 0.000 0.763 303 E HN 0.553 nan 8.360 nan 0.000 0.491 304 L N 0.651 121.561 121.223 -0.521 0.000 2.095 304 L HA -0.056 4.288 4.340 0.008 0.000 0.204 304 L C 2.605 178.908 176.870 -0.945 0.000 1.080 304 L CA 0.621 54.850 54.840 -1.019 0.000 0.759 304 L CB -0.292 41.108 42.059 -1.098 0.000 0.914 304 L HN 0.170 nan 8.230 nan 0.000 0.439 305 L N -0.369 120.535 121.223 -0.532 0.000 2.131 305 L HA -0.206 4.139 4.340 0.008 0.000 0.210 305 L C 2.334 179.159 176.870 -0.075 0.000 1.092 305 L CA 1.247 55.894 54.840 -0.322 0.000 0.759 305 L CB -0.487 41.241 42.059 -0.551 0.000 0.903 305 L HN 0.320 nan 8.230 nan 0.000 0.435 306 E N 0.344 120.517 120.200 -0.046 0.000 2.204 306 E HA -0.187 4.167 4.350 0.008 0.000 0.194 306 E C 2.017 178.612 176.600 -0.008 0.000 0.989 306 E CA 1.315 57.748 56.400 0.054 0.000 0.824 306 E CB 0.045 29.775 29.700 0.049 0.000 0.756 306 E HN 0.678 nan 8.360 nan 0.000 0.477 307 I N -3.245 117.257 120.570 -0.112 0.000 3.526 307 I HA 0.040 4.215 4.170 0.008 0.000 0.294 307 I C 1.587 177.762 176.117 0.097 0.000 1.229 307 I CA 0.276 61.565 61.300 -0.019 0.000 1.408 307 I CB -0.025 37.964 38.000 -0.019 0.000 1.127 307 I HN -0.155 nan 8.210 nan 0.000 0.439 308 F N 1.790 121.586 119.950 -0.257 0.000 2.163 308 F HA 0.119 4.649 4.527 0.005 0.000 0.297 308 F C 1.908 177.599 175.800 -0.182 0.000 1.094 308 F CA 0.483 58.171 58.000 -0.520 0.000 1.290 308 F CB -0.725 37.729 39.000 -0.910 0.000 1.017 308 F HN 0.089 nan 8.300 nan 0.000 0.483 309 R N -0.631 119.942 120.500 0.123 0.000 1.680 309 R HA -0.269 4.075 4.340 0.008 0.000 0.092 309 R C 0.062 176.458 176.300 0.160 0.000 0.930 309 R CA 1.972 58.156 56.100 0.140 0.000 1.943 309 R CB -1.897 28.474 30.300 0.119 0.000 0.490 309 R HN 0.472 nan 8.270 nan 0.000 0.707 310 D N -1.742 118.769 120.400 0.185 0.000 2.602 310 D HA 0.472 5.117 4.640 0.008 0.000 0.236 310 D C 0.060 176.508 176.300 0.246 0.000 1.209 310 D CA 1.077 55.178 54.000 0.168 0.000 0.831 310 D CB 1.426 42.277 40.800 0.086 0.000 1.478 310 D HN 0.467 nan 8.370 nan 0.000 0.438 311 G N 1.122 110.041 108.800 0.199 0.000 2.272 311 G HA2 -0.193 3.771 3.960 0.008 0.000 0.280 311 G HA3 -0.193 3.771 3.960 0.008 0.000 0.280 311 G C -0.204 174.997 174.900 0.502 0.000 1.067 311 G CA 0.479 45.749 45.100 0.284 0.000 0.902 311 G HN 0.447 nan 8.290 nan 0.000 0.500 312 I N 0.028 120.901 120.570 0.504 0.000 2.377 312 I HA 0.531 4.705 4.170 0.008 0.000 0.293 312 I C 0.552 176.731 176.117 0.103 0.000 0.987 312 I CA -0.892 60.605 61.300 0.329 0.000 1.185 312 I CB 1.569 39.722 38.000 0.255 0.000 1.341 312 I HN -0.011 nan 8.210 nan 0.000 0.455 313 L N 7.105 128.331 121.223 0.005 0.000 2.313 313 L HA 0.591 4.936 4.340 0.008 0.000 0.283 313 L C -0.606 176.122 176.870 -0.237 0.000 1.013 313 L CA -0.568 54.120 54.840 -0.253 0.000 0.816 313 L CB 1.553 43.438 42.059 -0.291 0.000 1.236 313 L HN 0.466 nan 8.230 nan 0.000 0.419 314 I N 2.910 123.280 120.570 -0.333 0.000 2.378 314 I HA 0.347 4.522 4.170 0.008 0.000 0.291 314 I C -0.948 174.964 176.117 -0.343 0.000 0.992 314 I CA -0.308 60.861 61.300 -0.218 0.000 1.154 314 I CB 1.571 39.488 38.000 -0.139 0.000 1.315 314 I HN 0.350 nan 8.210 nan 0.000 0.448 315 F N 4.996 124.883 119.950 -0.105 0.000 2.402 315 F HA 0.620 5.151 4.527 0.007 0.000 0.355 315 F C 0.598 176.475 175.800 0.128 0.000 1.123 315 F CA -0.467 57.513 58.000 -0.034 0.000 1.021 315 F CB 1.535 40.424 39.000 -0.185 0.000 1.160 315 F HN 0.431 nan 8.300 nan 0.000 0.451 316 A N 3.211 126.210 122.820 0.297 0.000 2.282 316 A HA 0.408 4.733 4.320 0.008 0.000 0.319 316 A C 0.885 178.629 177.584 0.267 0.000 1.121 316 A CA -0.492 51.723 52.037 0.297 0.000 0.836 316 A CB 0.946 20.052 19.000 0.176 0.000 1.146 316 A HN 0.879 nan 8.150 nan 0.000 0.494 317 Q N -0.340 119.605 119.800 0.241 0.000 2.079 317 Q HA -0.026 4.318 4.340 0.008 0.000 0.200 317 Q C 0.579 176.647 176.000 0.114 0.000 0.974 317 Q CA 1.724 57.635 55.803 0.179 0.000 0.840 317 Q CB -0.145 28.680 28.738 0.145 0.000 0.898 317 Q HN 0.916 nan 8.270 nan 0.000 0.430 318 T N -3.916 110.679 114.554 0.069 0.000 2.906 318 T HA 0.255 4.610 4.350 0.008 0.000 0.295 318 T C 0.377 175.016 174.700 -0.102 0.000 1.075 318 T CA -0.919 61.180 62.100 -0.002 0.000 1.005 318 T CB 2.082 70.945 68.868 -0.009 0.000 1.136 318 T HN 0.056 nan 8.240 nan 0.000 0.498 319 E N 0.139 120.229 120.200 -0.183 0.000 2.204 319 E HA -0.175 4.180 4.350 0.008 0.000 0.195 319 E C 1.369 177.677 176.600 -0.487 0.000 0.990 319 E CA 1.338 57.477 56.400 -0.435 0.000 0.821 319 E CB 0.076 29.552 29.700 -0.374 0.000 0.750 319 E HN 0.763 nan 8.360 nan 0.000 0.477 320 E N 0.619 120.668 120.200 -0.253 0.000 2.047 320 E HA -0.165 4.190 4.350 0.008 0.000 0.191 320 E C 1.869 178.389 176.600 -0.134 0.000 0.987 320 E CA 1.234 57.531 56.400 -0.171 0.000 0.799 320 E CB -0.060 29.589 29.700 -0.085 0.000 0.752 320 E HN 0.286 nan 8.360 nan 0.000 0.449 321 E N 0.071 120.220 120.200 -0.085 0.000 2.152 321 E HA -0.076 4.279 4.350 0.008 0.000 0.192 321 E C 2.183 178.745 176.600 -0.062 0.000 0.983 321 E CA 0.776 57.172 56.400 -0.006 0.000 0.818 321 E CB -0.173 29.591 29.700 0.107 0.000 0.758 321 E HN 0.367 nan 8.360 nan 0.000 0.467 322 G N 1.628 110.321 108.800 -0.178 0.000 2.418 322 G HA2 -0.269 3.696 3.960 0.008 0.000 0.217 322 G HA3 -0.269 3.696 3.960 0.008 0.000 0.217 322 G C 1.494 176.311 174.900 -0.140 0.000 1.158 322 G CA 0.604 45.569 45.100 -0.225 0.000 0.771 322 G HN 0.107 nan 8.290 nan 0.000 0.545 323 K N 0.070 120.277 120.400 -0.321 0.000 2.097 323 K HA -0.021 4.304 4.320 0.008 0.000 0.205 323 K C 2.343 179.030 176.600 0.145 0.000 1.050 323 K CA 1.065 57.361 56.287 0.015 0.000 0.938 323 K CB -0.122 32.311 32.500 -0.113 0.000 0.718 323 K HN 0.402 nan 8.250 nan 0.000 0.442 324 E N 0.746 120.968 120.200 0.037 0.000 2.058 324 E HA -0.227 4.128 4.350 0.008 0.000 0.194 324 E C 1.959 178.581 176.600 0.037 0.000 0.997 324 E CA 0.997 57.424 56.400 0.045 0.000 0.801 324 E CB 0.060 29.767 29.700 0.013 0.000 0.746 324 E HN 0.074 nan 8.360 nan 0.000 0.450 325 L N 0.296 121.490 121.223 -0.047 0.000 2.056 325 L HA -0.164 4.181 4.340 0.008 0.000 0.207 325 L C 2.236 179.115 176.870 0.016 0.000 1.078 325 L CA 1.701 56.436 54.840 -0.175 0.000 0.749 325 L CB -0.910 40.911 42.059 -0.396 0.000 0.901 325 L HN 0.270 nan 8.230 nan 0.000 0.433 326 Y N 0.550 120.880 120.300 0.050 0.000 2.128 326 Y HA -0.283 4.272 4.550 0.008 0.000 0.284 326 Y C 2.456 178.421 175.900 0.109 0.000 1.154 326 Y CA 2.190 60.360 58.100 0.116 0.000 1.149 326 Y CB -0.132 38.494 38.460 0.277 0.000 0.976 326 Y HN 0.341 nan 8.280 nan 0.000 0.505 327 E N -1.221 119.079 120.200 0.167 0.000 2.038 327 E HA -0.311 4.044 4.350 0.008 0.000 0.195 327 E C 2.008 178.652 176.600 0.074 0.000 1.000 327 E CA 1.697 58.154 56.400 0.095 0.000 0.803 327 E CB -0.569 29.221 29.700 0.150 0.000 0.750 327 E HN 0.638 nan 8.360 nan 0.000 0.448 328 Y N 1.258 121.554 120.300 -0.007 0.000 2.145 328 Y HA -0.208 4.346 4.550 0.007 0.000 0.286 328 Y C 2.002 177.944 175.900 0.070 0.000 1.145 328 Y CA 1.434 59.550 58.100 0.026 0.000 1.148 328 Y CB -0.096 38.311 38.460 -0.089 0.000 0.981 328 Y HN -0.040 nan 8.280 nan 0.000 0.507 329 L N -0.197 121.089 121.223 0.104 0.000 2.046 329 L HA -0.219 4.126 4.340 0.008 0.000 0.208 329 L C 2.446 179.373 176.870 0.095 0.000 1.077 329 L CA 1.662 56.545 54.840 0.072 0.000 0.747 329 L CB -0.552 41.467 42.059 -0.066 0.000 0.896 329 L HN 0.081 nan 8.230 nan 0.000 0.432 330 K N 0.334 120.672 120.400 -0.103 0.000 2.103 330 K HA -0.213 4.112 4.320 0.008 0.000 0.207 330 K C 2.217 178.773 176.600 -0.074 0.000 1.048 330 K CA 1.279 57.475 56.287 -0.151 0.000 0.930 330 K CB -0.111 32.193 32.500 -0.326 0.000 0.716 330 K HN 0.015 nan 8.250 nan 0.000 0.444 331 R N -1.049 119.423 120.500 -0.048 0.000 2.096 331 R HA -0.066 4.279 4.340 0.008 0.000 0.235 331 R C 0.922 177.103 176.300 -0.198 0.000 1.127 331 R CA 1.382 57.423 56.100 -0.100 0.000 0.968 331 R CB -0.130 30.127 30.300 -0.072 0.000 0.861 331 R HN 0.118 nan 8.270 nan 0.000 0.440 332 F N 1.608 121.447 119.950 -0.186 0.000 2.693 332 F HA 0.173 4.705 4.527 0.007 0.000 0.303 332 F C 0.394 176.074 175.800 -0.200 0.000 1.143 332 F CA 0.133 58.049 58.000 -0.140 0.000 1.389 332 F CB 0.458 39.448 39.000 -0.016 0.000 1.060 332 F HN -0.094 nan 8.300 nan 0.000 0.535 333 K N -1.128 119.219 120.400 -0.088 0.000 3.130 333 K HA -0.264 4.061 4.320 0.008 0.000 0.282 333 K C -0.228 176.266 176.600 -0.177 0.000 1.145 333 K CA 0.499 56.695 56.287 -0.153 0.000 0.831 333 K CB -2.665 29.716 32.500 -0.199 0.000 1.226 333 K HN 0.247 nan 8.250 nan 0.000 0.478 334 F N 1.427 121.355 119.950 -0.037 0.000 2.506 334 F HA 0.076 4.607 4.527 0.006 0.000 0.351 334 F C 1.639 177.410 175.800 -0.048 0.000 1.136 334 F CA -0.374 57.606 58.000 -0.034 0.000 1.298 334 F CB 0.299 39.281 39.000 -0.031 0.000 1.145 334 F HN -0.082 nan 8.300 nan 0.000 0.593 335 N N 2.826 121.624 118.700 0.163 0.000 2.895 335 N HA 0.135 4.880 4.740 0.008 0.000 0.277 335 N C -1.284 174.295 175.510 0.114 0.000 1.185 335 N CA 0.080 53.186 53.050 0.093 0.000 1.106 335 N CB -0.183 38.346 38.487 0.070 0.000 1.422 335 N HN 0.237 nan 8.380 nan 0.000 0.521 336 V N 0.262 120.226 119.914 0.082 0.000 2.547 336 V HA 0.763 4.888 4.120 0.008 0.000 0.299 336 V C 0.930 177.117 176.094 0.155 0.000 1.040 336 V CA -0.945 61.406 62.300 0.085 0.000 0.913 336 V CB 1.740 33.577 31.823 0.022 0.000 0.992 336 V HN 0.439 nan 8.190 nan 0.000 0.449 337 G N 2.508 111.393 108.800 0.141 0.000 2.481 337 G HA2 0.755 4.720 3.960 0.008 0.000 0.315 337 G HA3 0.755 4.720 3.960 0.008 0.000 0.315 337 G C -1.090 173.732 174.900 -0.130 0.000 1.231 337 G CA -0.613 44.533 45.100 0.076 0.000 0.968 337 G HN 0.804 nan 8.290 nan 0.000 0.482 338 E N -1.255 118.649 120.200 -0.493 0.000 2.221 338 E HA 0.589 4.943 4.350 0.008 0.000 0.268 338 E C 0.493 176.603 176.600 -0.817 0.000 0.933 338 E CA -0.701 55.043 56.400 -1.094 0.000 0.809 338 E CB 1.862 30.269 29.700 -2.155 0.000 1.190 338 E HN 0.378 nan 8.360 nan 0.000 0.406 339 T N -2.407 111.713 114.554 -0.723 0.000 3.001 339 T HA 0.042 4.397 4.350 0.008 0.000 0.251 339 T C 0.906 175.569 174.700 -0.061 0.000 1.040 339 T CA -0.058 61.924 62.100 -0.197 0.000 0.985 339 T CB -0.496 68.423 68.868 0.086 0.000 1.011 339 T HN 0.717 nan 8.240 nan 0.000 0.509 340 W N 1.770 123.059 121.300 -0.019 0.000 2.381 340 W HA 0.206 4.871 4.660 0.008 0.000 0.301 340 W C 2.444 178.959 176.519 -0.007 0.000 1.205 340 W CA 0.777 58.110 57.345 -0.019 0.000 1.285 340 W CB -0.891 28.543 29.460 -0.042 0.000 1.133 340 W HN 0.215 nan 8.180 nan 0.000 0.521 341 S N -0.188 115.454 115.700 -0.097 0.000 2.339 341 S HA 0.007 4.481 4.470 0.008 0.000 0.213 341 S C 0.742 175.327 174.600 -0.025 0.000 1.033 341 S CA 0.646 58.836 58.200 -0.018 0.000 0.950 341 S CB -0.358 62.809 63.200 -0.055 0.000 0.893 341 S HN 0.133 nan 8.310 nan 0.000 0.492 342 E N 0.990 121.134 120.200 -0.093 0.000 2.683 342 E HA 0.214 4.569 4.350 0.008 0.000 0.224 342 E C -0.346 176.241 176.600 -0.022 0.000 1.046 342 E CA -0.298 56.081 56.400 -0.036 0.000 0.811 342 E CB 0.819 30.485 29.700 -0.058 0.000 1.296 342 E HN 0.505 nan 8.360 nan 0.000 0.421 343 F N 2.831 122.742 119.950 -0.064 0.000 2.051 343 F HA -0.180 4.351 4.527 0.008 0.000 0.296 343 F C 1.907 177.728 175.800 0.035 0.000 1.122 343 F CA 1.850 59.826 58.000 -0.040 0.000 1.201 343 F CB 0.392 39.367 39.000 -0.041 0.000 0.978 343 F HN 0.263 nan 8.300 nan 0.000 0.472 344 E N 0.549 120.707 120.200 -0.070 0.000 2.058 344 E HA -0.222 4.133 4.350 0.008 0.000 0.194 344 E C 2.149 178.671 176.600 -0.130 0.000 0.997 344 E CA 2.008 58.337 56.400 -0.118 0.000 0.801 344 E CB -0.189 29.554 29.700 0.071 0.000 0.746 344 E HN 0.413 nan 8.360 nan 0.000 0.450 345 K N 0.066 120.416 120.400 -0.082 0.000 2.025 345 K HA -0.051 4.273 4.320 0.008 0.000 0.207 345 K C 1.948 178.490 176.600 -0.097 0.000 1.049 345 K CA 1.118 57.363 56.287 -0.071 0.000 0.933 345 K CB -0.091 32.383 32.500 -0.044 0.000 0.714 345 K HN 0.066 nan 8.250 nan 0.000 0.438 346 N N 0.451 119.077 118.700 -0.124 0.000 2.188 346 N HA -0.142 4.603 4.740 0.008 0.000 0.184 346 N C 1.684 177.136 175.510 -0.097 0.000 1.018 346 N CA 0.999 53.981 53.050 -0.114 0.000 0.858 346 N CB -0.178 38.220 38.487 -0.149 0.000 0.989 346 N HN 0.066 nan 8.380 nan 0.000 0.426 347 F N 2.634 122.356 119.950 -0.379 0.000 2.146 347 F HA -0.071 4.461 4.527 0.008 0.000 0.298 347 F C 2.298 178.021 175.800 -0.128 0.000 1.096 347 F CA 1.163 58.951 58.000 -0.353 0.000 1.275 347 F CB -0.108 38.411 39.000 -0.803 0.000 1.008 347 F HN -0.115 nan 8.300 nan 0.000 0.480 348 E N 0.553 120.612 120.200 -0.234 0.000 2.085 348 E HA -0.222 4.133 4.350 0.008 0.000 0.194 348 E C 1.871 178.354 176.600 -0.195 0.000 0.994 348 E CA 1.709 57.977 56.400 -0.221 0.000 0.801 348 E CB -0.594 29.041 29.700 -0.109 0.000 0.743 348 E HN 0.501 nan 8.360 nan 0.000 0.453 349 D N -0.418 119.904 120.400 -0.129 0.000 2.097 349 D HA -0.130 4.515 4.640 0.008 0.000 0.195 349 D C 1.665 177.913 176.300 -0.087 0.000 0.989 349 D CA 0.761 54.709 54.000 -0.087 0.000 0.827 349 D CB -0.273 40.499 40.800 -0.047 0.000 0.966 349 D HN 0.110 nan 8.370 nan 0.000 0.456 350 F N 1.661 121.475 119.950 -0.226 0.000 2.095 350 F HA -0.188 4.344 4.527 0.009 0.000 0.298 350 F C 2.093 177.729 175.800 -0.273 0.000 1.104 350 F CA 1.487 59.357 58.000 -0.218 0.000 1.232 350 F CB -0.090 38.790 39.000 -0.200 0.000 0.987 350 F HN -0.234 nan 8.300 nan 0.000 0.475 351 K N -0.036 120.113 120.400 -0.420 0.000 2.063 351 K HA -0.150 4.175 4.320 0.008 0.000 0.208 351 K C 1.630 178.032 176.600 -0.329 0.000 1.048 351 K CA 1.933 57.948 56.287 -0.453 0.000 0.928 351 K CB -0.292 31.911 32.500 -0.494 0.000 0.713 351 K HN 0.270 nan 8.250 nan 0.000 0.442 352 V N -0.138 119.622 119.914 -0.257 0.000 3.623 352 V HA 0.102 4.227 4.120 0.008 0.000 0.271 352 V C 1.208 177.194 176.094 -0.180 0.000 1.248 352 V CA 0.871 63.062 62.300 -0.182 0.000 1.156 352 V CB 0.061 31.805 31.823 -0.132 0.000 0.870 352 V HN 0.694 nan 8.190 nan 0.000 0.453 353 G N 0.389 109.043 108.800 -0.244 0.000 2.157 353 G HA2 -0.266 3.699 3.960 0.008 0.000 0.248 353 G HA3 -0.266 3.699 3.960 0.008 0.000 0.248 353 G C 0.968 175.786 174.900 -0.137 0.000 0.979 353 G CA 0.520 45.489 45.100 -0.219 0.000 0.650 353 G HN 0.401 nan 8.290 nan 0.000 0.529 354 K N -0.536 119.798 120.400 -0.110 0.000 2.062 354 K HA 0.160 4.485 4.320 0.008 0.000 0.205 354 K C 1.212 177.796 176.600 -0.027 0.000 1.051 354 K CA 0.795 57.045 56.287 -0.060 0.000 0.941 354 K CB 0.168 32.637 32.500 -0.052 0.000 0.719 354 K HN 0.514 nan 8.250 nan 0.000 0.440 355 I N 1.124 121.690 120.570 -0.007 0.000 2.412 355 I HA 0.039 4.214 4.170 0.008 0.000 0.296 355 I C 0.661 176.851 176.117 0.121 0.000 0.987 355 I CA -0.238 61.112 61.300 0.084 0.000 1.180 355 I CB 1.692 39.778 38.000 0.144 0.000 1.340 355 I HN 0.117 nan 8.210 nan 0.000 0.455 356 N N 4.605 123.398 118.700 0.156 0.000 2.439 356 N HA 0.246 4.991 4.740 0.008 0.000 0.176 356 N C -0.344 175.370 175.510 0.341 0.000 1.029 356 N CA 0.401 53.558 53.050 0.178 0.000 0.886 356 N CB 0.456 39.029 38.487 0.144 0.000 1.057 356 N HN 0.361 nan 8.380 nan 0.000 0.437 357 I N 0.918 121.645 120.570 0.262 0.000 2.569 357 I HA 0.336 4.511 4.170 0.008 0.000 0.296 357 I C -1.326 174.812 176.117 0.034 0.000 1.028 357 I CA -0.784 60.609 61.300 0.155 0.000 1.082 357 I CB 2.365 40.393 38.000 0.048 0.000 1.264 357 I HN -0.101 nan 8.210 nan 0.000 0.429 358 L N 6.750 127.867 121.223 -0.178 0.000 2.376 358 L HA 0.587 4.931 4.340 0.008 0.000 0.275 358 L C -0.751 175.949 176.870 -0.283 0.000 0.987 358 L CA -0.158 54.504 54.840 -0.297 0.000 0.828 358 L CB 1.441 43.131 42.059 -0.616 0.000 1.249 358 L HN 0.393 nan 8.230 nan 0.000 0.409 359 I N 3.719 124.168 120.570 -0.201 0.000 2.385 359 I HA 0.735 4.910 4.170 0.008 0.000 0.294 359 I C 0.637 176.688 176.117 -0.109 0.000 0.988 359 I CA -0.303 60.925 61.300 -0.121 0.000 1.265 359 I CB 1.552 39.617 38.000 0.109 0.000 1.388 359 I HN 0.690 nan 8.210 nan 0.000 0.480 360 G N 4.486 113.261 108.800 -0.043 0.000 2.788 360 G HA2 0.655 4.620 3.960 0.008 0.000 0.293 360 G HA3 0.655 4.620 3.960 0.008 0.000 0.293 360 G C -1.552 173.492 174.900 0.239 0.000 1.392 360 G CA -0.466 44.694 45.100 0.100 0.000 0.810 360 G HN 0.299 nan 8.290 nan 0.000 0.508 361 V N 0.597 120.686 119.914 0.290 0.000 2.398 361 V HA 0.326 4.451 4.120 0.008 0.000 0.286 361 V C -0.140 176.161 176.094 0.345 0.000 1.026 361 V CA -0.702 61.759 62.300 0.269 0.000 0.868 361 V CB 1.301 33.223 31.823 0.164 0.000 0.982 361 V HN 0.748 nan 8.190 nan 0.000 0.443 362 Q N 3.210 123.225 119.800 0.358 0.000 2.271 362 Q HA 0.565 4.910 4.340 0.008 0.000 0.273 362 Q C -0.020 176.092 176.000 0.187 0.000 1.051 362 Q CA 0.302 56.269 55.803 0.273 0.000 0.901 362 Q CB 0.785 29.689 28.738 0.276 0.000 1.174 362 Q HN 0.933 nan 8.270 nan 0.000 0.385 363 A N 2.013 124.921 122.820 0.148 0.000 2.547 363 A HA 0.263 4.588 4.320 0.008 0.000 0.297 363 A C -0.903 176.766 177.584 0.143 0.000 1.056 363 A CA -0.746 51.376 52.037 0.141 0.000 0.688 363 A CB 0.503 19.573 19.000 0.118 0.000 1.282 363 A HN 0.740 nan 8.150 nan 0.000 0.400 364 Y N 1.769 122.103 120.300 0.056 0.000 2.070 364 Y HA -0.163 4.392 4.550 0.008 0.000 0.280 364 Y C 0.557 176.448 175.900 -0.015 0.000 1.148 364 Y CA 2.506 60.630 58.100 0.040 0.000 1.125 364 Y CB -0.198 38.316 38.460 0.088 0.000 0.975 364 Y HN 0.627 nan 8.280 nan 0.000 0.492 365 Y N 1.136 121.338 120.300 -0.163 0.000 2.827 365 Y HA 0.386 4.941 4.550 0.009 0.000 0.373 365 Y C 0.667 176.490 175.900 -0.128 0.000 1.198 365 Y CA -0.527 57.432 58.100 -0.235 0.000 1.589 365 Y CB -0.095 38.246 38.460 -0.198 0.000 1.682 365 Y HN 0.090 nan 8.280 nan 0.000 0.506 366 G N 0.880 109.637 108.800 -0.073 0.000 2.420 366 G HA2 0.132 4.096 3.960 0.008 0.000 0.284 366 G HA3 0.132 4.096 3.960 0.008 0.000 0.284 366 G C 0.602 175.427 174.900 -0.126 0.000 1.177 366 G CA -0.510 44.560 45.100 -0.050 0.000 0.841 366 G HN 0.467 nan 8.290 nan 0.000 0.527 367 K N 0.804 121.065 120.400 -0.231 0.000 2.026 367 K HA -0.095 4.229 4.320 0.008 0.000 0.208 367 K C 2.221 178.611 176.600 -0.350 0.000 1.048 367 K CA 0.940 56.934 56.287 -0.489 0.000 0.929 367 K CB -0.129 31.719 32.500 -1.087 0.000 0.713 367 K HN 0.342 nan 8.250 nan 0.000 0.439 368 L N 0.538 121.671 121.223 -0.151 0.000 2.249 368 L HA -0.046 4.298 4.340 0.008 0.000 0.207 368 L C 1.968 178.996 176.870 0.264 0.000 1.090 368 L CA 1.528 56.406 54.840 0.065 0.000 0.802 368 L CB -0.140 41.964 42.059 0.075 0.000 0.947 368 L HN 0.089 nan 8.230 nan 0.000 0.453 369 T N -1.146 113.531 114.554 0.204 0.000 2.812 369 T HA -0.122 4.233 4.350 0.008 0.000 0.264 369 T C 1.933 176.582 174.700 -0.085 0.000 1.042 369 T CA 1.623 63.718 62.100 -0.008 0.000 1.140 369 T CB 0.075 68.884 68.868 -0.098 0.000 0.870 369 T HN 0.153 nan 8.240 nan 0.000 0.445 370 R N 0.295 120.719 120.500 -0.126 0.000 2.342 370 R HA 0.353 4.698 4.340 0.008 0.000 0.179 370 R C 2.523 178.756 176.300 -0.112 0.000 0.989 370 R CA 1.163 57.155 56.100 -0.181 0.000 1.125 370 R CB -1.011 29.061 30.300 -0.380 0.000 1.211 370 R HN 0.221 nan 8.270 nan 0.000 0.568 371 G N 1.376 110.109 108.800 -0.112 0.000 2.513 371 G HA2 -0.216 3.749 3.960 0.008 0.000 0.219 371 G HA3 -0.216 3.749 3.960 0.008 0.000 0.219 371 G C 0.259 175.134 174.900 -0.040 0.000 1.160 371 G CA 1.274 46.331 45.100 -0.072 0.000 0.767 371 G HN 0.361 nan 8.290 nan 0.000 0.571 372 V N -1.109 118.761 119.914 -0.073 0.000 2.458 372 V HA 0.306 4.431 4.120 0.008 0.000 0.287 372 V C -0.438 175.716 176.094 0.101 0.000 1.009 372 V CA -0.272 61.999 62.300 -0.048 0.000 1.091 372 V CB 1.270 32.959 31.823 -0.223 0.000 0.960 372 V HN 0.130 nan 8.190 nan 0.000 0.476 373 D N 5.469 125.969 120.400 0.167 0.000 2.683 373 D HA 0.362 5.007 4.640 0.008 0.000 0.309 373 D C -0.527 175.873 176.300 0.167 0.000 1.238 373 D CA -0.192 53.894 54.000 0.143 0.000 0.936 373 D CB 0.737 41.596 40.800 0.098 0.000 1.001 373 D HN 0.710 nan 8.370 nan 0.000 0.505 374 L N 3.498 124.838 121.223 0.195 0.000 2.488 374 L HA 0.265 4.610 4.340 0.008 0.000 0.250 374 L C -1.605 175.328 176.870 0.105 0.000 1.280 374 L CA -1.417 53.514 54.840 0.153 0.000 0.929 374 L CB 2.038 44.217 42.059 0.200 0.000 1.200 374 L HN -0.036 nan 8.230 nan 0.000 0.495 375 P HA -0.187 nan 4.420 nan 0.000 0.218 375 P C 1.126 178.424 177.300 -0.004 0.000 1.149 375 P CA 1.184 64.299 63.100 0.024 0.000 0.817 375 P CB 0.278 31.983 31.700 0.008 0.000 0.785 376 E N 0.609 120.804 120.200 -0.008 0.000 2.153 376 E HA -0.201 4.153 4.350 0.008 0.000 0.194 376 E C 2.039 178.610 176.600 -0.049 0.000 0.988 376 E CA 1.157 57.537 56.400 -0.033 0.000 0.811 376 E CB -0.505 29.175 29.700 -0.034 0.000 0.746 376 E HN 0.156 nan 8.360 nan 0.000 0.466 377 R N 0.702 121.181 120.500 -0.035 0.000 2.103 377 R HA 0.295 4.640 4.340 0.008 0.000 0.212 377 R C 0.788 177.107 176.300 0.032 0.000 1.107 377 R CA 0.290 56.341 56.100 -0.083 0.000 1.025 377 R CB 0.064 30.267 30.300 -0.162 0.000 0.929 377 R HN 0.082 nan 8.270 nan 0.000 0.456 378 I N 2.045 122.706 120.570 0.152 0.000 2.363 378 I HA 0.117 4.292 4.170 0.008 0.000 0.292 378 I C 0.627 176.762 176.117 0.030 0.000 1.075 378 I CA 0.289 61.715 61.300 0.210 0.000 1.333 378 I CB 1.372 39.521 38.000 0.249 0.000 1.415 378 I HN 0.152 nan 8.210 nan 0.000 0.502 379 K N 4.613 124.982 120.400 -0.052 0.000 2.403 379 K HA 0.227 4.552 4.320 0.008 0.000 0.199 379 K C -0.674 175.552 176.600 -0.623 0.000 1.199 379 K CA 0.199 56.245 56.287 -0.402 0.000 0.924 379 K CB 0.578 32.708 32.500 -0.616 0.000 1.137 379 K HN 0.339 nan 8.250 nan 0.000 0.510 380 Y N 0.570 120.858 120.300 -0.021 0.000 2.391 380 Y HA 0.427 4.980 4.550 0.005 0.000 0.341 380 Y C -0.585 175.353 175.900 0.064 0.000 0.965 380 Y CA -1.260 56.803 58.100 -0.061 0.000 1.067 380 Y CB 1.918 40.248 38.460 -0.217 0.000 1.199 380 Y HN -0.365 nan 8.280 nan 0.000 0.450 381 V N 5.317 125.375 119.914 0.241 0.000 2.487 381 V HA 0.488 4.613 4.120 0.008 0.000 0.298 381 V C -0.372 175.880 176.094 0.264 0.000 1.028 381 V CA -0.813 61.608 62.300 0.200 0.000 0.860 381 V CB 1.606 33.531 31.823 0.170 0.000 0.991 381 V HN 0.626 nan 8.190 nan 0.000 0.427 382 I N 4.818 125.499 120.570 0.185 0.000 2.406 382 I HA 0.486 4.660 4.170 0.008 0.000 0.290 382 I C -1.088 175.151 176.117 0.205 0.000 0.999 382 I CA -0.314 61.187 61.300 0.334 0.000 1.124 382 I CB 1.807 40.021 38.000 0.357 0.000 1.289 382 I HN 0.414 nan 8.210 nan 0.000 0.441 383 F N 5.118 125.379 119.950 0.518 0.000 2.385 383 F HA 0.216 4.747 4.527 0.007 0.000 0.360 383 F C 0.067 176.171 175.800 0.507 0.000 1.122 383 F CA -0.400 57.892 58.000 0.486 0.000 1.090 383 F CB 1.109 40.370 39.000 0.435 0.000 1.150 383 F HN 0.514 nan 8.300 nan 0.000 0.472 384 W N 6.152 127.644 121.300 0.320 0.000 2.085 384 W HA 0.452 5.116 4.660 0.007 0.000 0.392 384 W C 0.215 176.860 176.519 0.211 0.000 0.862 384 W CA -0.128 57.324 57.345 0.178 0.000 1.542 384 W CB 0.431 29.910 29.460 0.031 0.000 1.672 384 W HN 0.778 nan 8.180 nan 0.000 0.309 385 G N 2.075 110.926 108.800 0.084 0.000 2.712 385 G HA2 -0.209 3.755 3.960 0.008 0.000 0.686 385 G HA3 -0.209 3.755 3.960 0.008 0.000 0.686 385 G C -0.242 174.776 174.900 0.197 0.000 1.321 385 G CA -0.510 44.627 45.100 0.063 0.000 0.813 385 G HN 0.562 nan 8.290 nan 0.000 0.599 386 T N 0.140 114.761 114.554 0.112 0.000 2.907 386 T HA 0.592 4.946 4.350 0.008 0.000 0.298 386 T C -2.141 172.622 174.700 0.106 0.000 1.017 386 T CA -1.129 61.020 62.100 0.081 0.000 1.118 386 T CB 1.503 70.361 68.868 -0.018 0.000 0.948 386 T HN 0.484 nan 8.240 nan 0.000 0.531 387 P HA 0.056 nan 4.420 nan 0.000 0.258 387 P C -0.085 177.253 177.300 0.063 0.000 1.172 387 P CA 0.150 63.332 63.100 0.136 0.000 0.762 387 P CB 0.043 31.824 31.700 0.135 0.000 0.764 388 S N 2.448 118.190 115.700 0.069 0.000 2.673 388 S HA 0.368 4.843 4.470 0.008 0.000 0.308 388 S C 0.873 175.480 174.600 0.012 0.000 1.246 388 S CA 0.912 59.134 58.200 0.036 0.000 1.077 388 S CB -0.549 62.677 63.200 0.043 0.000 0.814 388 S HN 0.841 nan 8.310 nan 0.000 0.503 461 D N 1.700 122.054 120.400 -0.076 0.000 2.500 461 D HA 0.177 4.822 4.640 0.008 0.000 0.219 461 D C 1.466 177.708 176.300 -0.096 0.000 1.137 461 D CA -0.307 53.659 54.000 -0.057 0.000 0.946 461 D CB 1.108 41.920 40.800 0.021 0.000 1.022 461 D HN 0.209 nan 8.370 nan 0.000 0.518 462 V N 2.788 122.544 119.914 -0.263 0.000 2.407 462 V HA -0.255 3.870 4.120 0.008 0.000 0.248 462 V C 1.571 177.535 176.094 -0.215 0.000 1.055 462 V CA 1.179 63.293 62.300 -0.310 0.000 1.049 462 V CB -1.347 30.178 31.823 -0.497 0.000 0.662 462 V HN 0.357 nan 8.190 nan 0.000 0.455 463 Y N 2.165 122.469 120.300 0.008 0.000 2.128 463 Y HA -0.139 4.416 4.550 0.008 0.000 0.284 463 Y C 3.004 178.997 175.900 0.156 0.000 1.154 463 Y CA 2.043 60.179 58.100 0.060 0.000 1.149 463 Y CB -1.705 36.723 38.460 -0.053 0.000 0.976 463 Y HN 0.240 nan 8.280 nan 0.000 0.505 464 T N -0.697 114.024 114.554 0.278 0.000 2.821 464 T HA -0.230 4.125 4.350 0.008 0.000 0.267 464 T C 1.601 176.361 174.700 0.099 0.000 1.046 464 T CA 1.470 63.699 62.100 0.215 0.000 1.139 464 T CB -0.692 68.298 68.868 0.204 0.000 0.871 464 T HN 0.423 nan 8.240 nan 0.000 0.454 465 Y N 1.469 121.738 120.300 -0.052 0.000 2.145 465 Y HA -0.071 4.483 4.550 0.008 0.000 0.286 465 Y C 1.998 177.874 175.900 -0.040 0.000 1.145 465 Y CA 0.947 58.942 58.100 -0.175 0.000 1.148 465 Y CB -0.406 37.846 38.460 -0.347 0.000 0.981 465 Y HN 0.135 nan 8.280 nan 0.000 0.507 466 I N 0.100 120.694 120.570 0.040 0.000 2.179 466 I HA -0.362 3.812 4.170 0.008 0.000 0.242 466 I C 2.469 178.584 176.117 -0.003 0.000 1.088 466 I CA 1.655 62.975 61.300 0.034 0.000 1.357 466 I CB -0.498 37.558 38.000 0.094 0.000 1.051 466 I HN 0.315 nan 8.210 nan 0.000 0.409 467 Q N 0.397 120.204 119.800 0.012 0.000 2.030 467 Q HA -0.242 4.103 4.340 0.008 0.000 0.204 467 Q C 2.456 178.410 176.000 -0.077 0.000 0.986 467 Q CA 2.019 57.800 55.803 -0.036 0.000 0.843 467 Q CB -0.339 28.355 28.738 -0.073 0.000 0.904 467 Q HN 0.608 nan 8.270 nan 0.000 0.420 468 A N 0.923 123.662 122.820 -0.134 0.000 1.873 468 A HA -0.189 4.136 4.320 0.008 0.000 0.215 468 A C 2.249 179.799 177.584 -0.057 0.000 1.186 468 A CA 1.807 53.697 52.037 -0.245 0.000 0.616 468 A CB -0.680 17.942 19.000 -0.630 0.000 0.823 468 A HN 0.475 nan 8.150 nan 0.000 0.442 469 S N -0.434 115.245 115.700 -0.034 0.000 2.423 469 S HA 0.029 4.504 4.470 0.008 0.000 0.231 469 S C 1.906 176.514 174.600 0.014 0.000 1.014 469 S CA 1.114 59.315 58.200 0.001 0.000 0.965 469 S CB -0.985 62.129 63.200 -0.143 0.000 0.785 469 S HN 0.688 nan 8.310 nan 0.000 0.495 470 G N 1.336 110.139 108.800 0.005 0.000 2.559 470 G HA2 -0.100 3.865 3.960 0.008 0.000 0.216 470 G HA3 -0.100 3.865 3.960 0.008 0.000 0.216 470 G C 1.584 176.500 174.900 0.028 0.000 1.126 470 G CA 0.132 45.244 45.100 0.019 0.000 0.778 470 G HN 0.358 nan 8.290 nan 0.000 0.543 471 R N 1.234 121.760 120.500 0.045 0.000 2.096 471 R HA -0.062 4.283 4.340 0.008 0.000 0.235 471 R C 2.976 179.316 176.300 0.066 0.000 1.127 471 R CA 1.357 57.504 56.100 0.077 0.000 0.968 471 R CB -0.629 29.750 30.300 0.132 0.000 0.861 471 R HN 0.462 nan 8.270 nan 0.000 0.440 472 S N -1.866 113.859 115.700 0.041 0.000 2.561 472 S HA 0.101 4.576 4.470 0.008 0.000 0.225 472 S C 0.651 175.229 174.600 -0.038 0.000 0.977 472 S CA 0.187 58.382 58.200 -0.009 0.000 0.926 472 S CB 0.142 63.320 63.200 -0.036 0.000 0.769 472 S HN 0.047 nan 8.310 nan 0.000 0.533 473 S N 1.057 116.748 115.700 -0.014 0.000 2.737 473 S HA 0.652 5.127 4.470 0.008 0.000 0.269 473 S C -0.664 173.936 174.600 0.000 0.000 1.150 473 S CA -0.951 57.237 58.200 -0.019 0.000 1.077 473 S CB 0.723 63.907 63.200 -0.027 0.000 1.075 473 S HN 0.751 nan 8.310 nan 0.000 0.476 474 R N 2.466 122.965 120.500 -0.001 0.000 2.766 474 R HA 0.586 4.931 4.340 0.008 0.000 0.270 474 R C -1.292 175.006 176.300 -0.002 0.000 1.035 474 R CA -1.163 54.940 56.100 0.006 0.000 0.911 474 R CB 0.388 30.698 30.300 0.016 0.000 1.243 474 R HN 0.401 nan 8.270 nan 0.000 0.460 475 I N 1.619 122.189 120.570 -0.001 0.000 2.517 475 I HA 0.114 4.289 4.170 0.008 0.000 0.285 475 I C -0.565 175.544 176.117 -0.013 0.000 1.106 475 I CA -0.219 61.075 61.300 -0.009 0.000 1.402 475 I CB 0.601 38.593 38.000 -0.012 0.000 1.399 475 I HN 0.309 nan 8.210 nan 0.000 0.535 476 L N 8.324 129.537 121.223 -0.017 0.000 2.372 476 L HA 0.454 4.798 4.340 0.008 0.000 0.274 476 L C -0.165 176.693 176.870 -0.020 0.000 0.988 476 L CA -0.240 54.589 54.840 -0.018 0.000 0.833 476 L CB 0.750 42.798 42.059 -0.019 0.000 1.236 476 L HN 0.523 nan 8.230 nan 0.000 0.410 477 N N 4.473 123.160 118.700 -0.022 0.000 2.699 477 N HA -0.225 4.519 4.740 0.008 0.000 0.256 477 N C 0.992 176.494 175.510 -0.014 0.000 0.993 477 N CA 1.297 54.335 53.050 -0.019 0.000 0.759 477 N CB -1.086 37.394 38.487 -0.013 0.000 0.906 477 N HN 1.185 nan 8.380 nan 0.000 0.541 478 G N -2.866 105.923 108.800 -0.018 0.000 2.162 478 G HA2 -0.295 3.670 3.960 0.008 0.000 0.260 478 G HA3 -0.295 3.670 3.960 0.008 0.000 0.260 478 G C -0.075 174.821 174.900 -0.006 0.000 0.976 478 G CA 0.388 45.484 45.100 -0.007 0.000 0.655 478 G HN 0.553 nan 8.290 nan 0.000 0.533 479 V N 0.794 120.700 119.914 -0.012 0.000 2.531 479 V HA 0.591 4.715 4.120 0.008 0.000 0.301 479 V C 0.159 176.244 176.094 -0.015 0.000 1.034 479 V CA -0.927 61.365 62.300 -0.013 0.000 0.865 479 V CB 1.780 33.592 31.823 -0.018 0.000 0.995 479 V HN 0.357 nan 8.190 nan 0.000 0.424 480 L N 7.757 128.973 121.223 -0.011 0.000 2.454 480 L HA 0.340 4.684 4.340 0.008 0.000 0.284 480 L C 0.290 177.147 176.870 -0.021 0.000 1.139 480 L CA 0.367 55.201 54.840 -0.011 0.000 0.911 480 L CB 0.643 42.701 42.059 -0.002 0.000 1.262 480 L HN 0.616 nan 8.230 nan 0.000 0.453 481 V N 2.122 122.019 119.914 -0.028 0.000 2.963 481 V HA 0.260 4.385 4.120 0.008 0.000 0.306 481 V C 0.729 176.789 176.094 -0.057 0.000 1.077 481 V CA -0.830 61.443 62.300 -0.045 0.000 1.124 481 V CB 0.358 32.150 31.823 -0.051 0.000 0.987 481 V HN 0.635 nan 8.190 nan 0.000 0.487 482 K N 2.343 122.698 120.400 -0.076 0.000 2.298 482 K HA 0.498 4.823 4.320 0.008 0.000 0.280 482 K C 0.151 176.671 176.600 -0.133 0.000 1.032 482 K CA 0.653 56.887 56.287 -0.089 0.000 0.958 482 K CB 1.117 33.565 32.500 -0.087 0.000 0.978 482 K HN 1.167 nan 8.250 nan 0.000 0.472 483 G N 1.140 109.866 108.800 -0.123 0.000 2.482 483 G HA2 0.537 4.502 3.960 0.008 0.000 0.317 483 G HA3 0.537 4.502 3.960 0.008 0.000 0.317 483 G C -1.340 173.476 174.900 -0.140 0.000 1.241 483 G CA -0.503 44.504 45.100 -0.155 0.000 0.967 483 G HN 0.342 nan 8.290 nan 0.000 0.482 484 V N 0.828 120.658 119.914 -0.139 0.000 2.444 484 V HA 0.587 4.712 4.120 0.008 0.000 0.294 484 V C -0.024 176.146 176.094 0.127 0.000 1.022 484 V CA -0.762 61.547 62.300 0.015 0.000 0.850 484 V CB 1.507 33.400 31.823 0.117 0.000 0.992 484 V HN 0.725 nan 8.190 nan 0.000 0.426 485 S N 4.631 120.426 115.700 0.158 0.000 2.474 485 S HA 0.699 5.174 4.470 0.008 0.000 0.321 485 S C -0.779 174.113 174.600 0.487 0.000 1.080 485 S CA -0.437 57.967 58.200 0.340 0.000 1.106 485 S CB 1.114 64.505 63.200 0.319 0.000 0.984 485 S HN 0.479 nan 8.310 nan 0.000 0.464 486 V N 7.005 127.264 119.914 0.575 0.000 2.384 486 V HA 0.528 4.653 4.120 0.008 0.000 0.287 486 V C -0.413 176.044 176.094 0.605 0.000 1.020 486 V CA -0.674 61.952 62.300 0.544 0.000 0.850 486 V CB 1.206 33.363 31.823 0.557 0.000 0.987 486 V HN 0.822 nan 8.190 nan 0.000 0.436 487 I N 4.617 125.439 120.570 0.421 0.000 2.354 487 I HA 0.439 4.613 4.170 0.008 0.000 0.292 487 I C -0.772 175.412 176.117 0.112 0.000 0.989 487 I CA -0.180 61.350 61.300 0.384 0.000 1.188 487 I CB 1.200 39.340 38.000 0.233 0.000 1.342 487 I HN 0.369 nan 8.210 nan 0.000 0.457 488 F N 4.799 124.811 119.950 0.105 0.000 2.335 488 F HA 0.440 4.972 4.527 0.007 0.000 0.365 488 F C 0.329 176.016 175.800 -0.188 0.000 1.122 488 F CA -0.325 57.608 58.000 -0.112 0.000 1.151 488 F CB 0.667 39.487 39.000 -0.298 0.000 1.282 488 F HN 0.400 nan 8.300 nan 0.000 0.513 489 E N 2.121 122.264 120.200 -0.094 0.000 2.281 489 E HA 0.207 4.562 4.350 0.008 0.000 0.266 489 E C 0.006 176.526 176.600 -0.134 0.000 0.893 489 E CA -0.194 56.149 56.400 -0.095 0.000 0.798 489 E CB 1.311 30.990 29.700 -0.034 0.000 1.245 489 E HN 0.566 nan 8.360 nan 0.000 0.410 490 E N 2.523 122.660 120.200 -0.104 0.000 2.216 490 E HA 0.003 4.358 4.350 0.008 0.000 0.192 490 E C -0.205 176.364 176.600 -0.051 0.000 0.973 490 E CA 0.107 56.455 56.400 -0.088 0.000 0.851 490 E CB 0.344 29.994 29.700 -0.082 0.000 0.804 490 E HN 0.490 nan 8.360 nan 0.000 0.477 491 D N 1.278 121.661 120.400 -0.029 0.000 2.342 491 D HA -0.056 4.589 4.640 0.008 0.000 0.260 491 D C 0.635 176.959 176.300 0.040 0.000 1.278 491 D CA 0.100 54.099 54.000 -0.002 0.000 0.910 491 D CB 0.885 41.682 40.800 -0.004 0.000 1.079 491 D HN 0.119 nan 8.370 nan 0.000 0.496 492 E N 3.081 123.304 120.200 0.040 0.000 2.118 492 E HA -0.214 4.141 4.350 0.008 0.000 0.195 492 E C 1.432 178.079 176.600 0.079 0.000 0.992 492 E CA 0.824 57.275 56.400 0.085 0.000 0.804 492 E CB 0.149 29.878 29.700 0.048 0.000 0.741 492 E HN 0.704 nan 8.360 nan 0.000 0.458 493 E N 0.584 120.799 120.200 0.025 0.000 2.031 493 E HA -0.149 4.206 4.350 0.008 0.000 0.193 493 E C 2.296 178.878 176.600 -0.031 0.000 0.994 493 E CA 0.752 57.145 56.400 -0.012 0.000 0.800 493 E CB -0.073 29.617 29.700 -0.017 0.000 0.752 493 E HN 0.162 nan 8.360 nan 0.000 0.447 494 I N 0.573 121.136 120.570 -0.010 0.000 2.208 494 I HA -0.256 3.919 4.170 0.008 0.000 0.245 494 I C 2.348 178.447 176.117 -0.030 0.000 1.097 494 I CA 0.988 62.272 61.300 -0.025 0.000 1.363 494 I CB -0.314 37.683 38.000 -0.006 0.000 1.051 494 I HN 0.217 nan 8.210 nan 0.000 0.413 495 F N 2.070 121.958 119.950 -0.104 0.000 2.102 495 F HA -0.243 4.289 4.527 0.008 0.000 0.298 495 F C 2.392 178.111 175.800 -0.135 0.000 1.105 495 F CA 1.900 59.824 58.000 -0.126 0.000 1.239 495 F CB -0.350 38.587 39.000 -0.104 0.000 0.991 495 F HN -0.043 nan 8.300 nan 0.000 0.474 496 E N 0.004 119.954 120.200 -0.418 0.000 2.110 496 E HA -0.182 4.173 4.350 0.008 0.000 0.193 496 E C 2.466 178.838 176.600 -0.380 0.000 0.988 496 E CA 1.385 57.509 56.400 -0.461 0.000 0.804 496 E CB -0.631 28.949 29.700 -0.199 0.000 0.745 496 E HN 0.374 nan 8.360 nan 0.000 0.458 497 S N -0.904 114.632 115.700 -0.272 0.000 2.383 497 S HA -0.096 4.379 4.470 0.008 0.000 0.227 497 S C 1.837 176.266 174.600 -0.286 0.000 1.026 497 S CA 0.989 59.052 58.200 -0.229 0.000 0.981 497 S CB -0.301 62.803 63.200 -0.160 0.000 0.818 497 S HN 0.308 nan 8.310 nan 0.000 0.472 498 L N 2.055 123.071 121.223 -0.345 0.000 2.027 498 L HA 0.060 4.405 4.340 0.008 0.000 0.206 498 L C 2.330 178.919 176.870 -0.467 0.000 1.074 498 L CA 2.058 56.656 54.840 -0.403 0.000 0.745 498 L CB -0.786 41.024 42.059 -0.415 0.000 0.898 498 L HN 0.231 nan 8.230 nan 0.000 0.433 499 K N -1.114 118.933 120.400 -0.589 0.000 2.032 499 K HA -0.225 4.100 4.320 0.008 0.000 0.209 499 K C 2.067 178.457 176.600 -0.350 0.000 1.048 499 K CA 2.113 58.079 56.287 -0.535 0.000 0.927 499 K CB -0.307 31.736 32.500 -0.761 0.000 0.712 499 K HN 0.662 nan 8.250 nan 0.000 0.441 500 T N -1.441 112.927 114.554 -0.310 0.000 2.857 500 T HA -0.067 4.287 4.350 0.008 0.000 0.266 500 T C 1.856 176.437 174.700 -0.197 0.000 1.048 500 T CA 0.740 62.710 62.100 -0.217 0.000 1.139 500 T CB -0.149 68.612 68.868 -0.178 0.000 0.874 500 T HN 0.267 nan 8.240 nan 0.000 0.455 501 R N 0.206 120.569 120.500 -0.229 0.000 2.075 501 R HA 0.137 4.482 4.340 0.008 0.000 0.232 501 R C 2.488 178.651 176.300 -0.229 0.000 1.126 501 R CA 1.300 57.264 56.100 -0.226 0.000 0.963 501 R CB -0.655 29.487 30.300 -0.263 0.000 0.858 501 R HN 0.320 nan 8.270 nan 0.000 0.435 502 L N 0.983 122.049 121.223 -0.262 0.000 2.093 502 L HA -0.110 4.235 4.340 0.008 0.000 0.208 502 L C 2.058 178.832 176.870 -0.160 0.000 1.085 502 L CA 1.275 55.977 54.840 -0.231 0.000 0.755 502 L CB -0.341 41.525 42.059 -0.322 0.000 0.904 502 L HN 0.111 nan 8.230 nan 0.000 0.435 503 L N -1.084 120.046 121.223 -0.155 0.000 2.046 503 L HA -0.180 4.164 4.340 0.008 0.000 0.208 503 L C 2.257 179.082 176.870 -0.076 0.000 1.077 503 L CA 1.782 56.561 54.840 -0.102 0.000 0.747 503 L CB -0.534 41.463 42.059 -0.104 0.000 0.896 503 L HN 0.286 nan 8.230 nan 0.000 0.432 504 L N -1.290 119.880 121.223 -0.089 0.000 2.027 504 L HA -0.175 4.169 4.340 0.008 0.000 0.206 504 L C 2.310 179.155 176.870 -0.042 0.000 1.074 504 L CA 1.516 56.318 54.840 -0.063 0.000 0.745 504 L CB -0.158 41.857 42.059 -0.073 0.000 0.898 504 L HN 0.249 nan 8.230 nan 0.000 0.433 505 I N -1.218 119.317 120.570 -0.059 0.000 2.339 505 I HA -0.125 4.050 4.170 0.008 0.000 0.245 505 I C 2.169 178.288 176.117 0.004 0.000 1.096 505 I CA 1.119 62.407 61.300 -0.021 0.000 1.408 505 I CB -0.209 37.758 38.000 -0.054 0.000 1.092 505 I HN 0.138 nan 8.210 nan 0.000 0.423 506 A N -0.661 122.151 122.820 -0.012 0.000 2.390 506 A HA 0.131 4.456 4.320 0.008 0.000 0.232 506 A C 0.774 178.371 177.584 0.022 0.000 1.233 506 A CA -0.112 51.937 52.037 0.019 0.000 0.907 506 A CB -0.189 18.831 19.000 0.033 0.000 0.967 506 A HN 0.413 nan 8.150 nan 0.000 0.512 507 E N 0.109 120.310 120.200 0.001 0.000 2.360 507 E HA -0.204 4.150 4.350 0.008 0.000 0.238 507 E C -0.728 175.883 176.600 0.018 0.000 1.186 507 E CA 0.979 57.382 56.400 0.005 0.000 0.719 507 E CB -1.459 28.251 29.700 0.017 0.000 1.236 507 E HN 0.840 nan 8.360 nan 0.000 0.386 508 E N 0.414 120.617 120.200 0.005 0.000 2.266 508 E HA 0.332 4.687 4.350 0.008 0.000 0.268 508 E C -0.202 176.387 176.600 -0.019 0.000 0.879 508 E CA -0.693 55.730 56.400 0.038 0.000 0.762 508 E CB 1.544 31.307 29.700 0.106 0.000 1.199 508 E HN 0.290 nan 8.360 nan 0.000 0.422 509 E N 2.602 122.823 120.200 0.036 0.000 2.222 509 E HA 0.575 4.929 4.350 0.008 0.000 0.267 509 E C -0.696 175.944 176.600 0.068 0.000 0.963 509 E CA -0.766 55.639 56.400 0.009 0.000 0.837 509 E CB 1.516 31.228 29.700 0.020 0.000 1.183 509 E HN 0.323 nan 8.360 nan 0.000 0.403 510 I N 2.502 123.104 120.570 0.053 0.000 2.378 510 I HA 0.349 4.524 4.170 0.008 0.000 0.291 510 I C 0.096 176.312 176.117 0.165 0.000 0.992 510 I CA -1.110 60.287 61.300 0.161 0.000 1.154 510 I CB 1.250 39.372 38.000 0.204 0.000 1.315 510 I HN 0.554 nan 8.210 nan 0.000 0.448 511 I N 2.037 122.690 120.570 0.138 0.000 2.607 511 I HA 0.547 4.721 4.170 0.008 0.000 0.305 511 I C -0.052 176.085 176.117 0.032 0.000 0.995 511 I CA -0.699 60.643 61.300 0.070 0.000 1.148 511 I CB 1.465 39.479 38.000 0.023 0.000 1.323 511 I HN 0.402 nan 8.210 nan 0.000 0.461 512 E N 3.432 123.632 120.200 -0.000 0.000 2.373 512 E HA 0.005 4.360 4.350 0.008 0.000 0.263 512 E C 0.612 177.172 176.600 -0.066 0.000 1.073 512 E CA -0.000 56.371 56.400 -0.047 0.000 0.894 512 E CB 1.220 30.896 29.700 -0.039 0.000 1.008 512 E HN 0.837 nan 8.360 nan 0.000 0.420 513 E N 2.030 122.195 120.200 -0.059 0.000 2.086 513 E HA -0.298 4.057 4.350 0.008 0.000 0.200 513 E C 1.577 178.143 176.600 -0.056 0.000 1.012 513 E CA 1.734 58.128 56.400 -0.010 0.000 0.812 513 E CB 0.006 29.738 29.700 0.053 0.000 0.743 513 E HN 0.562 nan 8.360 nan 0.000 0.453 514 A N 0.686 123.481 122.820 -0.042 0.000 2.070 514 A HA -0.188 4.136 4.320 0.008 0.000 0.220 514 A C 1.783 179.321 177.584 -0.077 0.000 1.159 514 A CA 1.480 53.493 52.037 -0.041 0.000 0.656 514 A CB -0.362 18.625 19.000 -0.022 0.000 0.800 514 A HN 0.373 nan 8.150 nan 0.000 0.453 515 E N -0.278 119.865 120.200 -0.096 0.000 2.435 515 E HA 0.187 4.541 4.350 0.008 0.000 0.195 515 E C 0.658 177.151 176.600 -0.178 0.000 1.029 515 E CA 0.266 56.604 56.400 -0.103 0.000 0.865 515 E CB -0.020 29.639 29.700 -0.068 0.000 0.833 515 E HN 0.563 nan 8.360 nan 0.000 0.510 516 A N 2.230 124.863 122.820 -0.311 0.000 2.320 516 A HA 0.183 4.508 4.320 0.008 0.000 0.287 516 A C -0.135 177.088 177.584 -0.603 0.000 1.181 516 A CA -0.454 51.244 52.037 -0.566 0.000 0.831 516 A CB 0.263 18.633 19.000 -1.050 0.000 1.102 516 A HN -0.025 nan 8.150 nan 0.000 0.513 517 N N 2.707 121.172 118.700 -0.392 0.000 2.546 517 N HA 0.172 4.916 4.740 0.008 0.000 0.238 517 N C 0.327 175.769 175.510 -0.112 0.000 0.984 517 N CA -0.727 52.203 53.050 -0.201 0.000 0.935 517 N CB 0.203 38.647 38.487 -0.072 0.000 1.122 517 N HN 0.715 nan 8.380 nan 0.000 0.510 518 W N 2.800 124.174 121.300 0.124 0.000 2.363 518 W HA -0.035 4.628 4.660 0.004 0.000 0.296 518 W C 2.189 178.823 176.519 0.192 0.000 1.212 518 W CA 0.340 57.797 57.345 0.186 0.000 1.260 518 W CB 0.191 29.748 29.460 0.163 0.000 1.131 518 W HN 0.487 nan 8.180 nan 0.000 0.530 519 K N 0.635 121.237 120.400 0.338 0.000 2.057 519 K HA -0.205 4.119 4.320 0.008 0.000 0.207 519 K C 1.942 178.677 176.600 0.224 0.000 1.049 519 K CA 1.390 57.826 56.287 0.248 0.000 0.931 519 K CB -0.147 32.453 32.500 0.167 0.000 0.714 519 K HN -0.045 nan 8.250 nan 0.000 0.440 520 E N 0.875 121.179 120.200 0.173 0.000 2.106 520 E HA -0.120 4.235 4.350 0.008 0.000 0.192 520 E C 2.086 178.807 176.600 0.201 0.000 0.984 520 E CA 0.729 57.227 56.400 0.164 0.000 0.806 520 E CB -0.036 29.716 29.700 0.087 0.000 0.750 520 E HN 0.345 nan 8.360 nan 0.000 0.458 521 L N -0.044 121.297 121.223 0.196 0.000 2.027 521 L HA -0.162 4.183 4.340 0.008 0.000 0.206 521 L C 2.555 179.566 176.870 0.235 0.000 1.074 521 L CA 0.716 55.675 54.840 0.199 0.000 0.745 521 L CB -0.477 41.730 42.059 0.246 0.000 0.898 521 L HN -0.012 nan 8.230 nan 0.000 0.433 522 V N -0.422 119.691 119.914 0.331 0.000 2.332 522 V HA -0.357 3.767 4.120 0.008 0.000 0.248 522 V C 2.489 178.716 176.094 0.221 0.000 1.055 522 V CA 2.266 64.765 62.300 0.332 0.000 1.038 522 V CB -0.736 31.304 31.823 0.361 0.000 0.651 522 V HN 0.543 nan 8.190 nan 0.000 0.450 523 H N 0.639 119.791 119.070 0.136 0.000 2.319 523 H HA -0.182 4.383 4.556 0.015 0.000 0.299 523 H C 2.252 177.614 175.328 0.057 0.000 1.092 523 H CA 2.347 58.447 56.048 0.087 0.000 1.302 523 H CB -0.063 29.744 29.762 0.075 0.000 1.373 523 H HN 0.541 nan 8.280 nan 0.000 0.497 524 E N -0.521 119.644 120.200 -0.058 0.000 2.110 524 E HA -0.122 4.233 4.350 0.008 0.000 0.193 524 E C 2.419 178.946 176.600 -0.123 0.000 0.988 524 E CA 1.134 57.467 56.400 -0.112 0.000 0.804 524 E CB 0.057 29.755 29.700 -0.004 0.000 0.745 524 E HN 0.291 nan 8.360 nan 0.000 0.458 525 V N 1.685 121.547 119.914 -0.087 0.000 2.343 525 V HA -0.225 3.899 4.120 0.008 0.000 0.247 525 V C 2.174 178.195 176.094 -0.121 0.000 1.051 525 V CA 1.692 63.909 62.300 -0.139 0.000 1.036 525 V CB -0.303 31.388 31.823 -0.221 0.000 0.654 525 V HN 0.213 nan 8.190 nan 0.000 0.451 526 E N -0.445 119.700 120.200 -0.091 0.000 2.076 526 E HA -0.159 4.196 4.350 0.008 0.000 0.190 526 E C 2.254 178.782 176.600 -0.120 0.000 0.979 526 E CA 0.734 57.089 56.400 -0.074 0.000 0.807 526 E CB -0.305 29.388 29.700 -0.011 0.000 0.761 526 E HN 0.568 nan 8.360 nan 0.000 0.454 527 E N 1.157 121.219 120.200 -0.230 0.000 2.106 527 E HA -0.129 4.226 4.350 0.008 0.000 0.192 527 E C 2.020 178.541 176.600 -0.131 0.000 0.984 527 E CA 1.318 57.582 56.400 -0.228 0.000 0.806 527 E CB 0.129 29.567 29.700 -0.436 0.000 0.750 527 E HN 0.180 nan 8.360 nan 0.000 0.458 528 S N 0.065 115.691 115.700 -0.123 0.000 2.423 528 S HA -0.076 4.398 4.470 0.008 0.000 0.231 528 S C 1.933 176.493 174.600 -0.066 0.000 1.014 528 S CA 0.646 58.797 58.200 -0.082 0.000 0.965 528 S CB -0.234 62.919 63.200 -0.078 0.000 0.785 528 S HN 0.183 nan 8.310 nan 0.000 0.495 529 R N 0.524 120.981 120.500 -0.071 0.000 2.246 529 R HA 0.293 4.637 4.340 0.008 0.000 0.199 529 R C 2.625 178.899 176.300 -0.043 0.000 0.984 529 R CA 0.353 56.420 56.100 -0.055 0.000 1.015 529 R CB -0.051 30.213 30.300 -0.060 0.000 0.930 529 R HN 0.390 nan 8.270 nan 0.000 0.475 530 R N 0.202 120.676 120.500 -0.044 0.000 2.073 530 R HA 0.024 4.369 4.340 0.008 0.000 0.229 530 R C 2.027 178.311 176.300 -0.025 0.000 1.120 530 R CA 0.978 57.060 56.100 -0.030 0.000 0.967 530 R CB -0.029 30.254 30.300 -0.027 0.000 0.862 530 R HN 0.120 nan 8.270 nan 0.000 0.436 531 R N 0.411 120.893 120.500 -0.030 0.000 2.189 531 R HA -0.066 4.279 4.340 0.008 0.000 0.223 531 R C 2.454 178.741 176.300 -0.021 0.000 1.092 531 R CA 1.488 57.575 56.100 -0.023 0.000 0.989 531 R CB -0.118 30.167 30.300 -0.026 0.000 0.876 531 R HN 0.243 nan 8.270 nan 0.000 0.457 532 S N 0.704 116.389 115.700 -0.025 0.000 2.371 532 S HA -0.113 4.361 4.470 0.008 0.000 0.224 532 S C 1.714 176.303 174.600 -0.018 0.000 1.029 532 S CA 0.797 58.983 58.200 -0.022 0.000 0.978 532 S CB -0.008 63.175 63.200 -0.027 0.000 0.833 532 S HN 0.302 nan 8.310 nan 0.000 0.466 533 E N 1.155 121.344 120.200 -0.019 0.000 2.204 533 E HA -0.011 4.343 4.350 0.008 0.000 0.194 533 E C 1.149 177.743 176.600 -0.010 0.000 0.989 533 E CA 0.422 56.813 56.400 -0.015 0.000 0.824 533 E CB 0.000 29.691 29.700 -0.016 0.000 0.756 533 E HN 0.563 nan 8.360 nan 0.000 0.477 534 R N 0.000 120.494 120.500 -0.009 0.000 2.786 534 R HA 0.000 4.345 4.340 0.008 0.000 0.208 534 R CA 0.000 56.097 56.100 -0.006 0.000 0.921 534 R CB 0.000 30.297 30.300 -0.006 0.000 0.687 534 R HN 0.000 nan 8.270 nan 0.000 0.535