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_B DATA FIRST_RESID 59 DATA SEQUENCE EFWNEYEDFR SFFKKKFGKD LTGYQRLWAK RIVQGKSFTM VAPTGVGKTT DATA SEQUENCE FGMMTALWLA RKGKKSALVF PTVTLVKQTL ERLQKLADEK VKIFGFYSSM DATA SEQUENCE KKEEKEKFEK SFEEDDYHIL VFSTQFVSKN REKLSQKRFD FVFVDDVDAV DATA SEQUENCE LKASRNIDTL LMMVGIPEEI IRKAFSTIKQ GKIYERPKNL KPGILVVSSA DATA SEQUENCE TAKPRGIRPL LFRDLLNFTV GRLVSVARNI THVRISSRSK EKLVELLEIF DATA SEQUENCE RDGILIFAQT EEEGKELYEY LKRFKFNVGE TWSEFEKNFE DFKVGKINIL DATA SEQUENCE IGVQAYYXXX XXXVDLPERI KYVIFWGTPS GXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XPDVYTYIQA SGRSSRILNG VLVKGVSVIF EEDEEIFESL KTRLLLIAEE DATA SEQUENCE EIIEEAEANW KELVHEVEES RRRSER 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 59 E HA 0.000 nan 4.350 nan 0.000 0.291 59 E C 0.000 176.757 176.600 0.262 0.000 1.382 59 E CA 0.000 56.494 56.400 0.157 0.000 0.976 59 E CB 0.000 29.750 29.700 0.084 0.000 0.812 60 F N -0.236 119.819 119.950 0.175 0.000 2.871 60 F HA 0.357 4.888 4.527 0.008 0.000 0.344 60 F C 1.286 177.210 175.800 0.207 0.000 1.078 60 F CA -0.582 57.520 58.000 0.169 0.000 1.149 60 F CB 0.164 39.236 39.000 0.121 0.000 1.087 60 F HN 0.494 nan 8.300 nan 0.000 0.557 61 W N 3.136 124.221 121.300 -0.359 0.000 2.342 61 W HA -0.194 4.466 4.660 -0.001 0.000 0.297 61 W C 1.189 177.759 176.519 0.085 0.000 1.213 61 W CA 2.086 59.337 57.345 -0.158 0.000 1.251 61 W CB -0.135 29.177 29.460 -0.248 0.000 1.136 61 W HN 0.148 nan 8.180 nan 0.000 0.526 62 N N 0.521 119.322 118.700 0.168 0.000 2.216 62 N HA -0.152 4.592 4.740 0.007 0.000 0.183 62 N C 1.329 176.914 175.510 0.126 0.000 1.017 62 N CA 1.507 54.637 53.050 0.134 0.000 0.861 62 N CB -0.517 38.053 38.487 0.138 0.000 0.986 62 N HN 0.289 nan 8.380 nan 0.000 0.428 63 E N 0.197 120.510 120.200 0.189 0.000 2.106 63 E HA -0.158 4.197 4.350 0.007 0.000 0.192 63 E C 1.719 178.438 176.600 0.199 0.000 0.984 63 E CA 0.654 57.234 56.400 0.300 0.000 0.806 63 E CB -0.250 29.674 29.700 0.373 0.000 0.750 63 E HN 0.392 nan 8.360 nan 0.000 0.458 64 Y N 1.872 122.129 120.300 -0.071 0.000 2.145 64 Y HA -0.195 4.358 4.550 0.005 0.000 0.286 64 Y C 1.710 177.449 175.900 -0.269 0.000 1.145 64 Y CA 1.756 59.680 58.100 -0.293 0.000 1.148 64 Y CB -0.031 38.085 38.460 -0.574 0.000 0.981 64 Y HN -0.007 nan 8.280 nan 0.000 0.507 65 E N -0.360 119.545 120.200 -0.492 0.000 2.150 65 E HA -0.220 4.134 4.350 0.007 0.000 0.193 65 E C 1.932 178.435 176.600 -0.163 0.000 0.985 65 E CA 1.026 57.196 56.400 -0.383 0.000 0.814 65 E CB -0.245 29.369 29.700 -0.143 0.000 0.752 65 E HN 0.589 nan 8.360 nan 0.000 0.466 66 D N 0.242 120.637 120.400 -0.009 0.000 2.097 66 D HA -0.166 4.478 4.640 0.007 0.000 0.195 66 D C 1.819 178.204 176.300 0.142 0.000 0.989 66 D CA 0.784 54.882 54.000 0.164 0.000 0.827 66 D CB -0.002 40.998 40.800 0.332 0.000 0.966 66 D HN 0.073 nan 8.370 nan 0.000 0.456 67 F N 2.121 121.877 119.950 -0.324 0.000 2.075 67 F HA -0.110 4.419 4.527 0.004 0.000 0.297 67 F C 2.570 178.145 175.800 -0.376 0.000 1.113 67 F CA 1.339 58.831 58.000 -0.847 0.000 1.218 67 F CB -0.359 37.932 39.000 -1.182 0.000 0.984 67 F HN -0.199 nan 8.300 nan 0.000 0.472 68 R N -0.046 120.375 120.500 -0.132 0.000 2.091 68 R HA -0.160 4.184 4.340 0.007 0.000 0.238 68 R C 2.313 178.601 176.300 -0.021 0.000 1.136 68 R CA 1.901 57.909 56.100 -0.152 0.000 0.959 68 R CB -0.631 29.371 30.300 -0.497 0.000 0.856 68 R HN 0.315 nan 8.270 nan 0.000 0.437 69 S N 0.220 115.910 115.700 -0.018 0.000 2.371 69 S HA -0.120 4.355 4.470 0.007 0.000 0.224 69 S C 1.439 176.082 174.600 0.072 0.000 1.029 69 S CA 1.093 59.316 58.200 0.038 0.000 0.978 69 S CB -0.371 62.859 63.200 0.050 0.000 0.833 69 S HN 0.388 nan 8.310 nan 0.000 0.466 70 F N 1.651 121.573 119.950 -0.047 0.000 2.095 70 F HA -0.121 4.410 4.527 0.007 0.000 0.298 70 F C 1.858 177.602 175.800 -0.094 0.000 1.104 70 F CA 1.212 59.180 58.000 -0.055 0.000 1.232 70 F CB -0.480 38.518 39.000 -0.003 0.000 0.987 70 F HN 0.202 nan 8.300 nan 0.000 0.475 71 F N 1.327 121.130 119.950 -0.246 0.000 2.069 71 F HA -0.196 4.333 4.527 0.004 0.000 0.298 71 F C 2.601 178.332 175.800 -0.116 0.000 1.113 71 F CA 2.381 60.237 58.000 -0.240 0.000 1.214 71 F CB -0.706 38.211 39.000 -0.139 0.000 0.978 71 F HN -0.083 nan 8.300 nan 0.000 0.474 72 K N 0.302 120.818 120.400 0.193 0.000 2.063 72 K HA -0.266 4.059 4.320 0.007 0.000 0.208 72 K C 2.326 178.897 176.600 -0.050 0.000 1.048 72 K CA 1.804 58.167 56.287 0.126 0.000 0.928 72 K CB -0.232 32.335 32.500 0.112 0.000 0.713 72 K HN 0.224 nan 8.250 nan 0.000 0.442 73 K N 0.388 120.718 120.400 -0.118 0.000 2.002 73 K HA -0.128 4.196 4.320 0.007 0.000 0.209 73 K C 2.034 178.477 176.600 -0.262 0.000 1.048 73 K CA 1.369 57.557 56.287 -0.165 0.000 0.930 73 K CB 0.145 32.563 32.500 -0.136 0.000 0.714 73 K HN -0.043 nan 8.250 nan 0.000 0.438 74 K N -0.227 119.908 120.400 -0.442 0.000 2.044 74 K HA -0.090 4.235 4.320 0.007 0.000 0.204 74 K C 2.047 178.431 176.600 -0.360 0.000 1.049 74 K CA 1.001 56.999 56.287 -0.481 0.000 0.945 74 K CB -0.332 31.682 32.500 -0.810 0.000 0.724 74 K HN 0.168 nan 8.250 nan 0.000 0.440 75 F N 0.677 120.270 119.950 -0.596 0.000 2.293 75 F HA 0.024 4.553 4.527 0.004 0.000 0.297 75 F C 1.348 176.978 175.800 -0.285 0.000 1.089 75 F CA 1.620 59.299 58.000 -0.535 0.000 1.377 75 F CB 0.167 38.579 39.000 -0.981 0.000 1.051 75 F HN 0.302 nan 8.300 nan 0.000 0.511 76 G N 0.678 109.285 108.800 -0.322 0.000 2.232 76 G HA2 -0.241 3.723 3.960 0.007 0.000 0.226 76 G HA3 -0.241 3.723 3.960 0.007 0.000 0.226 76 G C 0.478 175.286 174.900 -0.152 0.000 0.996 76 G CA 0.209 45.136 45.100 -0.288 0.000 0.626 76 G HN 0.454 nan 8.290 nan 0.000 0.509 77 K N 0.373 120.773 120.400 0.001 0.000 2.400 77 K HA 0.516 4.841 4.320 0.007 0.000 0.246 77 K C -0.981 175.886 176.600 0.445 0.000 0.995 77 K CA -1.008 55.417 56.287 0.230 0.000 0.840 77 K CB 1.477 34.158 32.500 0.301 0.000 1.293 77 K HN 0.064 nan 8.250 nan 0.000 0.445 78 D N 1.176 121.759 120.400 0.305 0.000 2.357 78 D HA 0.115 4.760 4.640 0.007 0.000 0.242 78 D C 0.035 176.460 176.300 0.208 0.000 1.153 78 D CA -0.014 54.133 54.000 0.245 0.000 0.918 78 D CB 0.750 41.618 40.800 0.114 0.000 1.181 78 D HN 0.235 nan 8.370 nan 0.000 0.435 79 L N 1.258 122.455 121.223 -0.043 0.000 2.485 79 L HA 0.014 4.358 4.340 0.007 0.000 0.275 79 L C 1.500 178.273 176.870 -0.162 0.000 1.207 79 L CA 0.076 54.703 54.840 -0.356 0.000 0.855 79 L CB 0.330 42.183 42.059 -0.342 0.000 1.114 79 L HN 0.469 nan 8.230 nan 0.000 0.485 80 T N -0.391 114.055 114.554 -0.180 0.000 2.732 80 T HA 0.198 4.552 4.350 0.007 0.000 0.287 80 T C 1.396 175.946 174.700 -0.250 0.000 0.993 80 T CA -0.254 61.759 62.100 -0.145 0.000 0.966 80 T CB 1.160 69.975 68.868 -0.089 0.000 1.047 80 T HN 0.681 nan 8.240 nan 0.000 0.527 81 G N -0.407 108.221 108.800 -0.287 0.000 2.491 81 G HA2 -0.219 3.746 3.960 0.007 0.000 0.218 81 G HA3 -0.219 3.746 3.960 0.007 0.000 0.218 81 G C 1.146 175.699 174.900 -0.578 0.000 1.180 81 G CA 0.861 45.715 45.100 -0.410 0.000 0.774 81 G HN 0.777 nan 8.290 nan 0.000 0.562 82 Y N 0.784 120.735 120.300 -0.581 0.000 2.163 82 Y HA -0.077 4.480 4.550 0.010 0.000 0.288 82 Y C 3.225 178.172 175.900 -1.589 0.000 1.136 82 Y CA 1.568 59.011 58.100 -1.097 0.000 1.147 82 Y CB -0.583 37.162 38.460 -1.193 0.000 0.987 82 Y HN 0.271 nan 8.280 nan 0.000 0.509 83 Q N -0.274 118.946 119.800 -0.967 0.000 2.170 83 Q HA -0.192 4.152 4.340 0.007 0.000 0.203 83 Q C 2.258 177.982 176.000 -0.460 0.000 0.976 83 Q CA 1.264 56.651 55.803 -0.693 0.000 0.858 83 Q CB -0.217 28.328 28.738 -0.321 0.000 0.907 83 Q HN 0.457 nan 8.270 nan 0.000 0.433 84 R N 0.254 120.533 120.500 -0.369 0.000 2.073 84 R HA -0.162 4.182 4.340 0.007 0.000 0.234 84 R C 2.338 178.465 176.300 -0.288 0.000 1.134 84 R CA 1.276 57.265 56.100 -0.184 0.000 0.952 84 R CB -0.410 29.812 30.300 -0.130 0.000 0.850 84 R HN 0.200 nan 8.270 nan 0.000 0.433 85 L N 0.047 121.010 121.223 -0.432 0.000 2.046 85 L HA -0.149 4.196 4.340 0.007 0.000 0.208 85 L C 1.702 178.322 176.870 -0.416 0.000 1.077 85 L CA 1.633 56.221 54.840 -0.419 0.000 0.747 85 L CB -0.416 41.384 42.059 -0.431 0.000 0.896 85 L HN 0.209 nan 8.230 nan 0.000 0.432 86 W N 0.026 120.991 121.300 -0.558 0.000 2.388 86 W HA 0.029 4.696 4.660 0.012 0.000 0.294 86 W C 2.683 178.942 176.519 -0.433 0.000 1.212 86 W CA 1.064 57.956 57.345 -0.755 0.000 1.271 86 W CB -1.548 27.305 29.460 -1.012 0.000 1.126 86 W HN 0.383 nan 8.180 nan 0.000 0.535 87 A N 0.842 123.564 122.820 -0.162 0.000 1.902 87 A HA -0.214 4.110 4.320 0.007 0.000 0.217 87 A C 2.032 179.420 177.584 -0.326 0.000 1.181 87 A CA 1.980 53.799 52.037 -0.364 0.000 0.623 87 A CB -0.770 17.966 19.000 -0.441 0.000 0.818 87 A HN 0.269 nan 8.150 nan 0.000 0.443 88 K N -0.579 119.635 120.400 -0.310 0.000 2.211 88 K HA -0.133 4.192 4.320 0.007 0.000 0.204 88 K C 2.252 178.631 176.600 -0.368 0.000 1.047 88 K CA 1.425 57.487 56.287 -0.374 0.000 0.935 88 K CB -0.140 32.103 32.500 -0.428 0.000 0.728 88 K HN 0.438 nan 8.250 nan 0.000 0.452 89 R N 0.391 120.700 120.500 -0.318 0.000 2.066 89 R HA 0.064 4.408 4.340 0.007 0.000 0.224 89 R C 2.344 178.628 176.300 -0.028 0.000 1.122 89 R CA 0.909 56.867 56.100 -0.236 0.000 0.974 89 R CB -0.289 29.741 30.300 -0.451 0.000 0.871 89 R HN 0.140 nan 8.270 nan 0.000 0.435 90 I N 0.756 121.366 120.570 0.066 0.000 2.208 90 I HA -0.267 3.908 4.170 0.007 0.000 0.245 90 I C 2.286 178.448 176.117 0.076 0.000 1.097 90 I CA 1.301 62.669 61.300 0.114 0.000 1.363 90 I CB -0.297 37.745 38.000 0.070 0.000 1.051 90 I HN -0.001 nan 8.210 nan 0.000 0.413 91 V N 0.300 120.205 119.914 -0.015 0.000 2.720 91 V HA -0.248 3.877 4.120 0.007 0.000 0.256 91 V C 2.010 178.164 176.094 0.101 0.000 1.082 91 V CA 1.681 64.042 62.300 0.102 0.000 1.101 91 V CB -0.460 31.383 31.823 0.034 0.000 0.693 91 V HN 0.509 nan 8.190 nan 0.000 0.479 92 Q N -0.983 118.801 119.800 -0.028 0.000 2.282 92 Q HA 0.269 4.614 4.340 0.007 0.000 0.206 92 Q C 1.542 177.557 176.000 0.025 0.000 0.878 92 Q CA 0.544 56.313 55.803 -0.056 0.000 0.944 92 Q CB 0.926 29.505 28.738 -0.265 0.000 1.100 92 Q HN 0.660 nan 8.270 nan 0.000 0.509 93 G N 1.832 110.679 108.800 0.077 0.000 2.136 93 G HA2 -0.283 3.681 3.960 0.007 0.000 0.242 93 G HA3 -0.283 3.681 3.960 0.007 0.000 0.242 93 G C -0.177 174.794 174.900 0.118 0.000 0.989 93 G CA 0.026 45.193 45.100 0.112 0.000 0.682 93 G HN 0.189 nan 8.290 nan 0.000 0.522 94 K N 0.648 121.116 120.400 0.114 0.000 2.185 94 K HA 0.572 4.896 4.320 0.007 0.000 0.271 94 K C 0.323 177.049 176.600 0.209 0.000 1.013 94 K CA -0.238 56.133 56.287 0.141 0.000 0.943 94 K CB 1.124 33.680 32.500 0.093 0.000 0.998 94 K HN 0.126 nan 8.250 nan 0.000 0.468 95 S N 1.773 117.531 115.700 0.096 0.000 2.578 95 S HA 0.688 5.163 4.470 0.007 0.000 0.283 95 S C -0.750 173.652 174.600 -0.329 0.000 1.195 95 S CA -0.759 57.303 58.200 -0.230 0.000 1.050 95 S CB 0.222 63.245 63.200 -0.295 0.000 1.012 95 S HN 0.528 nan 8.310 nan 0.000 0.511 96 F N -1.712 117.725 119.950 -0.856 0.000 2.770 96 F HA 0.554 5.085 4.527 0.008 0.000 0.313 96 F C -0.950 174.530 175.800 -0.533 0.000 1.154 96 F CA -1.020 56.619 58.000 -0.601 0.000 0.923 96 F CB 0.720 39.591 39.000 -0.215 0.000 1.301 96 F HN 0.294 nan 8.300 nan 0.000 0.449 97 T N 2.712 117.286 114.554 0.033 0.000 2.795 97 T HA 0.464 4.818 4.350 0.007 0.000 0.282 97 T C -0.181 174.562 174.700 0.071 0.000 0.980 97 T CA -0.451 61.657 62.100 0.014 0.000 1.012 97 T CB 0.966 69.926 68.868 0.153 0.000 0.936 97 T HN 0.577 nan 8.240 nan 0.000 0.457 98 M N 3.722 123.242 119.600 -0.133 0.000 2.266 98 M HA 0.195 4.680 4.480 0.007 0.000 0.340 98 M C -0.528 175.774 176.300 0.003 0.000 1.486 98 M CA -0.271 54.888 55.300 -0.235 0.000 1.209 98 M CB 0.191 32.383 32.600 -0.680 0.000 1.714 98 M HN 0.244 nan 8.290 nan 0.000 0.459 99 V N 3.856 123.871 119.914 0.168 0.000 2.288 99 V HA 0.666 4.791 4.120 0.007 0.000 0.266 99 V C 0.073 176.159 176.094 -0.013 0.000 1.048 99 V CA -0.494 61.863 62.300 0.095 0.000 0.842 99 V CB 0.372 32.263 31.823 0.113 0.000 1.064 99 V HN 0.864 nan 8.190 nan 0.000 0.472 100 A N 6.388 129.146 122.820 -0.103 0.000 2.427 100 A HA 0.852 5.176 4.320 0.007 0.000 0.298 100 A C -1.568 175.915 177.584 -0.169 0.000 1.036 100 A CA -1.190 50.615 52.037 -0.388 0.000 0.701 100 A CB 1.806 20.623 19.000 -0.305 0.000 1.250 100 A HN 0.525 nan 8.150 nan 0.000 0.412 101 P HA -0.086 nan 4.420 nan 0.000 0.222 101 P C 1.294 178.600 177.300 0.011 0.000 1.153 101 P CA 1.917 65.007 63.100 -0.015 0.000 0.798 101 P CB 0.032 31.752 31.700 0.035 0.000 0.796 102 T N -4.182 110.381 114.554 0.015 0.000 2.852 102 T HA 0.259 4.614 4.350 0.007 0.000 0.256 102 T C 1.865 176.599 174.700 0.057 0.000 1.038 102 T CA 1.376 63.506 62.100 0.050 0.000 1.141 102 T CB -0.965 67.951 68.868 0.080 0.000 0.869 102 T HN 0.227 nan 8.240 nan 0.000 0.439 103 G N 1.047 109.885 108.800 0.063 0.000 2.258 103 G HA2 -0.041 3.923 3.960 0.007 0.000 0.233 103 G HA3 -0.041 3.923 3.960 0.007 0.000 0.233 103 G C 0.468 175.446 174.900 0.131 0.000 1.006 103 G CA 0.114 45.266 45.100 0.086 0.000 0.620 103 G HN 1.329 nan 8.290 nan 0.000 0.511 104 V N 0.492 120.485 119.914 0.132 0.000 2.740 104 V HA 0.586 4.711 4.120 0.007 0.000 0.303 104 V C 2.071 178.286 176.094 0.202 0.000 1.054 104 V CA 1.956 64.347 62.300 0.151 0.000 1.106 104 V CB 0.434 32.336 31.823 0.131 0.000 0.957 104 V HN 2.260 nan 8.190 nan 0.000 0.486 105 G N 3.020 111.943 108.800 0.204 0.000 2.148 105 G HA2 -0.238 3.727 3.960 0.007 0.000 0.254 105 G HA3 -0.238 3.727 3.960 0.007 0.000 0.254 105 G C 0.814 175.934 174.900 0.366 0.000 0.981 105 G CA 0.680 45.923 45.100 0.238 0.000 0.670 105 G HN 0.896 nan 8.290 nan 0.000 0.528 106 K N -0.792 119.798 120.400 0.317 0.000 2.067 106 K HA 0.056 4.380 4.320 0.007 0.000 0.203 106 K C 2.629 179.388 176.600 0.265 0.000 1.048 106 K CA 1.471 57.926 56.287 0.280 0.000 0.954 106 K CB -0.212 32.403 32.500 0.192 0.000 0.737 106 K HN 0.278 nan 8.250 nan 0.000 0.444 107 T N 0.871 115.585 114.554 0.267 0.000 2.777 107 T HA -0.106 4.249 4.350 0.007 0.000 0.266 107 T C 1.865 176.607 174.700 0.070 0.000 1.040 107 T CA 1.639 63.870 62.100 0.217 0.000 1.141 107 T CB -0.305 68.758 68.868 0.325 0.000 0.868 107 T HN 0.238 nan 8.240 nan 0.000 0.444 108 T N 1.884 116.506 114.554 0.113 0.000 2.684 108 T HA -0.100 4.254 4.350 0.007 0.000 0.267 108 T C 1.542 176.307 174.700 0.110 0.000 1.036 108 T CA 1.243 63.378 62.100 0.058 0.000 1.148 108 T CB -0.580 68.265 68.868 -0.038 0.000 0.863 108 T HN 0.365 nan 8.240 nan 0.000 0.436 109 F N 1.842 121.862 119.950 0.118 0.000 2.095 109 F HA -0.015 4.515 4.527 0.005 0.000 0.298 109 F C 2.438 178.274 175.800 0.060 0.000 1.104 109 F CA 1.487 59.615 58.000 0.214 0.000 1.232 109 F CB -0.803 38.394 39.000 0.327 0.000 0.987 109 F HN 0.182 nan 8.300 nan 0.000 0.475 110 G N 0.103 108.776 108.800 -0.212 0.000 2.422 110 G HA2 -0.298 3.667 3.960 0.007 0.000 0.218 110 G HA3 -0.298 3.667 3.960 0.007 0.000 0.218 110 G C 1.720 176.500 174.900 -0.200 0.000 1.146 110 G CA 0.819 45.614 45.100 -0.508 0.000 0.769 110 G HN 0.465 nan 8.290 nan 0.000 0.547 111 M N -0.778 118.732 119.600 -0.150 0.000 2.132 111 M HA 0.051 4.535 4.480 0.007 0.000 0.263 111 M C 2.457 178.757 176.300 -0.001 0.000 1.065 111 M CA 1.382 56.676 55.300 -0.010 0.000 1.122 111 M CB -0.048 32.562 32.600 0.018 0.000 1.365 111 M HN 0.245 nan 8.290 nan 0.000 0.411 112 M N 0.004 119.572 119.600 -0.054 0.000 2.254 112 M HA -0.101 4.383 4.480 0.007 0.000 0.265 112 M C 1.924 178.188 176.300 -0.061 0.000 1.066 112 M CA 1.746 57.025 55.300 -0.036 0.000 1.123 112 M CB -0.659 31.902 32.600 -0.064 0.000 1.388 112 M HN 0.242 nan 8.290 nan 0.000 0.425 113 T N 0.215 114.640 114.554 -0.215 0.000 2.674 113 T HA -0.132 4.222 4.350 0.007 0.000 0.265 113 T C 1.850 176.515 174.700 -0.059 0.000 1.039 113 T CA 1.690 63.666 62.100 -0.207 0.000 1.150 113 T CB -0.645 67.840 68.868 -0.639 0.000 0.864 113 T HN 0.486 nan 8.240 nan 0.000 0.427 114 A N 1.150 123.992 122.820 0.036 0.000 1.917 114 A HA -0.057 4.268 4.320 0.007 0.000 0.219 114 A C 2.345 180.003 177.584 0.124 0.000 1.182 114 A CA 1.384 53.542 52.037 0.202 0.000 0.633 114 A CB -0.948 18.222 19.000 0.284 0.000 0.819 114 A HN 0.478 nan 8.150 nan 0.000 0.448 115 L N -2.847 118.442 121.223 0.110 0.000 2.056 115 L HA -0.192 4.153 4.340 0.007 0.000 0.207 115 L C 2.526 179.349 176.870 -0.079 0.000 1.078 115 L CA 1.637 56.543 54.840 0.110 0.000 0.749 115 L CB -0.436 41.786 42.059 0.271 0.000 0.901 115 L HN 0.764 nan 8.230 nan 0.000 0.433 116 W N 0.677 121.724 121.300 -0.423 0.000 2.381 116 W HA -0.174 4.492 4.660 0.010 0.000 0.301 116 W C 2.240 178.505 176.519 -0.423 0.000 1.205 116 W CA 1.317 58.172 57.345 -0.818 0.000 1.285 116 W CB -0.174 28.832 29.460 -0.757 0.000 1.133 116 W HN -0.042 nan 8.180 nan 0.000 0.521 117 L N 0.484 121.623 121.223 -0.140 0.000 2.083 117 L HA -0.189 4.155 4.340 0.007 0.000 0.209 117 L C 2.699 179.440 176.870 -0.214 0.000 1.083 117 L CA 1.335 56.062 54.840 -0.189 0.000 0.752 117 L CB -1.455 40.629 42.059 0.042 0.000 0.899 117 L HN 0.073 nan 8.230 nan 0.000 0.433 118 A N 0.360 123.080 122.820 -0.167 0.000 1.940 118 A HA -0.228 4.097 4.320 0.007 0.000 0.219 118 A C 2.355 179.692 177.584 -0.412 0.000 1.176 118 A CA 1.563 53.445 52.037 -0.259 0.000 0.631 118 A CB -0.507 18.366 19.000 -0.213 0.000 0.814 118 A HN 0.353 nan 8.150 nan 0.000 0.446 119 R N -0.347 119.911 120.500 -0.403 0.000 2.159 119 R HA -0.094 4.250 4.340 0.007 0.000 0.237 119 R C 1.376 177.477 176.300 -0.332 0.000 1.131 119 R CA 1.541 57.414 56.100 -0.379 0.000 0.982 119 R CB -0.193 29.828 30.300 -0.466 0.000 0.868 119 R HN 0.464 nan 8.270 nan 0.000 0.453 120 K N -0.657 119.527 120.400 -0.360 0.000 2.387 120 K HA 0.128 4.453 4.320 0.007 0.000 0.198 120 K C 0.656 177.168 176.600 -0.146 0.000 1.022 120 K CA 0.464 56.590 56.287 -0.269 0.000 1.128 120 K CB 1.065 33.358 32.500 -0.345 0.000 0.853 120 K HN 0.332 nan 8.250 nan 0.000 0.523 121 G N 2.155 110.883 108.800 -0.120 0.000 2.148 121 G HA2 -0.307 3.657 3.960 0.007 0.000 0.254 121 G HA3 -0.307 3.657 3.960 0.007 0.000 0.254 121 G C -0.213 174.756 174.900 0.115 0.000 0.981 121 G CA 0.187 45.320 45.100 0.056 0.000 0.670 121 G HN 0.261 nan 8.290 nan 0.000 0.528 122 K N 0.195 120.626 120.400 0.052 0.000 2.118 122 K HA 0.538 4.863 4.320 0.007 0.000 0.264 122 K C 0.446 177.172 176.600 0.211 0.000 1.000 122 K CA -0.284 56.062 56.287 0.098 0.000 0.929 122 K CB 0.834 33.366 32.500 0.053 0.000 1.021 122 K HN 0.181 nan 8.250 nan 0.000 0.463 123 K N 0.941 121.484 120.400 0.239 0.000 2.138 123 K HA 0.374 4.698 4.320 0.007 0.000 0.263 123 K C -0.839 176.094 176.600 0.555 0.000 0.965 123 K CA -0.566 55.950 56.287 0.381 0.000 0.868 123 K CB 1.868 34.521 32.500 0.255 0.000 1.083 123 K HN 0.413 nan 8.250 nan 0.000 0.443 124 S N 0.714 116.784 115.700 0.616 0.000 2.548 124 S HA 0.681 5.155 4.470 0.007 0.000 0.286 124 S C -1.397 173.333 174.600 0.218 0.000 1.098 124 S CA -0.907 57.573 58.200 0.467 0.000 0.930 124 S CB 1.971 65.440 63.200 0.449 0.000 1.070 124 S HN 0.678 nan 8.310 nan 0.000 0.480 125 A N 2.530 125.198 122.820 -0.253 0.000 2.335 125 A HA 0.754 5.079 4.320 0.007 0.000 0.304 125 A C -1.131 176.113 177.584 -0.567 0.000 1.118 125 A CA -0.600 51.070 52.037 -0.611 0.000 0.757 125 A CB 0.353 18.676 19.000 -1.128 0.000 1.188 125 A HN 0.751 nan 8.150 nan 0.000 0.460 126 L N 3.380 124.293 121.223 -0.516 0.000 2.276 126 L HA 0.517 4.861 4.340 0.007 0.000 0.286 126 L C -0.817 175.648 176.870 -0.675 0.000 1.024 126 L CA -0.830 53.769 54.840 -0.402 0.000 0.826 126 L CB 1.520 43.587 42.059 0.014 0.000 1.211 126 L HN 0.410 nan 8.230 nan 0.000 0.422 127 V N 3.471 122.889 119.914 -0.825 0.000 2.384 127 V HA 0.488 4.613 4.120 0.007 0.000 0.287 127 V C -0.365 175.272 176.094 -0.762 0.000 1.020 127 V CA -0.390 61.522 62.300 -0.646 0.000 0.850 127 V CB 1.179 32.760 31.823 -0.403 0.000 0.987 127 V HN 0.375 nan 8.190 nan 0.000 0.436 128 F N 5.411 125.307 119.950 -0.089 0.000 2.561 128 F HA 0.562 5.093 4.527 0.007 0.000 0.321 128 F C -1.474 174.315 175.800 -0.018 0.000 1.065 128 F CA -2.218 55.751 58.000 -0.051 0.000 0.934 128 F CB 2.195 41.182 39.000 -0.021 0.000 1.215 128 F HN 0.282 nan 8.300 nan 0.000 0.471 129 P HA 0.023 nan 4.420 nan 0.000 0.231 129 P C -0.059 177.298 177.300 0.094 0.000 1.168 129 P CA 0.900 64.055 63.100 0.092 0.000 0.779 129 P CB 0.375 32.108 31.700 0.055 0.000 0.844 130 T N -0.779 113.837 114.554 0.104 0.000 2.908 130 T HA 0.271 4.625 4.350 0.007 0.000 0.290 130 T C 1.346 176.053 174.700 0.011 0.000 1.034 130 T CA -0.566 61.559 62.100 0.042 0.000 1.010 130 T CB 2.374 71.247 68.868 0.009 0.000 1.068 130 T HN -0.384 nan 8.240 nan 0.000 0.481 131 V N 1.939 121.829 119.914 -0.041 0.000 2.427 131 V HA -0.173 3.952 4.120 0.007 0.000 0.248 131 V C 2.902 178.840 176.094 -0.260 0.000 1.051 131 V CA 2.476 64.690 62.300 -0.143 0.000 1.048 131 V CB -1.095 30.627 31.823 -0.169 0.000 0.666 131 V HN 1.154 nan 8.190 nan 0.000 0.456 132 T N -1.413 113.022 114.554 -0.199 0.000 2.867 132 T HA -0.133 4.222 4.350 0.007 0.000 0.268 132 T C 1.864 176.431 174.700 -0.222 0.000 1.057 132 T CA 1.337 63.313 62.100 -0.207 0.000 1.136 132 T CB -0.449 68.334 68.868 -0.142 0.000 0.874 132 T HN 0.371 nan 8.240 nan 0.000 0.466 133 L N 0.626 121.716 121.223 -0.221 0.000 2.093 133 L HA -0.036 4.308 4.340 0.007 0.000 0.208 133 L C 2.917 179.414 176.870 -0.621 0.000 1.085 133 L CA 0.709 55.311 54.840 -0.397 0.000 0.755 133 L CB -0.599 41.272 42.059 -0.314 0.000 0.904 133 L HN 0.173 nan 8.230 nan 0.000 0.435 134 V N -0.068 119.635 119.914 -0.351 0.000 2.261 134 V HA -0.297 3.828 4.120 0.007 0.000 0.246 134 V C 2.476 178.471 176.094 -0.165 0.000 1.047 134 V CA 1.784 63.971 62.300 -0.189 0.000 1.015 134 V CB -0.526 31.327 31.823 0.050 0.000 0.642 134 V HN 0.410 nan 8.190 nan 0.000 0.446 135 K N -0.254 120.008 120.400 -0.231 0.000 2.009 135 K HA -0.257 4.067 4.320 0.007 0.000 0.210 135 K C 2.308 178.827 176.600 -0.135 0.000 1.049 135 K CA 1.939 58.114 56.287 -0.188 0.000 0.929 135 K CB -0.279 32.030 32.500 -0.319 0.000 0.714 135 K HN 0.519 nan 8.250 nan 0.000 0.440 136 Q N -0.136 119.555 119.800 -0.181 0.000 2.124 136 Q HA -0.110 4.234 4.340 0.007 0.000 0.202 136 Q C 2.075 177.993 176.000 -0.137 0.000 0.977 136 Q CA 1.777 57.493 55.803 -0.145 0.000 0.850 136 Q CB -0.034 28.614 28.738 -0.151 0.000 0.901 136 Q HN 0.312 nan 8.270 nan 0.000 0.429 137 T N 1.132 115.557 114.554 -0.215 0.000 2.812 137 T HA -0.078 4.276 4.350 0.007 0.000 0.264 137 T C 1.839 176.509 174.700 -0.050 0.000 1.042 137 T CA 0.665 62.670 62.100 -0.159 0.000 1.140 137 T CB -0.158 68.526 68.868 -0.306 0.000 0.870 137 T HN 0.137 nan 8.240 nan 0.000 0.445 138 L N 0.705 121.907 121.223 -0.035 0.000 2.012 138 L HA -0.145 4.200 4.340 0.007 0.000 0.210 138 L C 2.786 179.659 176.870 0.006 0.000 1.073 138 L CA 1.582 56.433 54.840 0.019 0.000 0.748 138 L CB -0.392 41.701 42.059 0.057 0.000 0.891 138 L HN 0.315 nan 8.230 nan 0.000 0.431 139 E N -0.690 119.503 120.200 -0.012 0.000 2.038 139 E HA -0.246 4.108 4.350 0.007 0.000 0.195 139 E C 2.378 178.969 176.600 -0.015 0.000 1.000 139 E CA 1.058 57.449 56.400 -0.014 0.000 0.803 139 E CB -0.077 29.608 29.700 -0.026 0.000 0.750 139 E HN 0.329 nan 8.360 nan 0.000 0.448 140 R N 0.346 120.834 120.500 -0.019 0.000 2.096 140 R HA -0.113 4.232 4.340 0.007 0.000 0.235 140 R C 2.464 178.762 176.300 -0.003 0.000 1.127 140 R CA 0.815 56.909 56.100 -0.011 0.000 0.968 140 R CB -0.252 30.044 30.300 -0.006 0.000 0.861 140 R HN 0.216 nan 8.270 nan 0.000 0.440 141 L N 0.394 121.621 121.223 0.006 0.000 2.027 141 L HA -0.195 4.150 4.340 0.007 0.000 0.206 141 L C 2.387 179.263 176.870 0.010 0.000 1.074 141 L CA 1.429 56.281 54.840 0.020 0.000 0.745 141 L CB -0.283 41.802 42.059 0.042 0.000 0.898 141 L HN 0.185 nan 8.230 nan 0.000 0.433 142 Q N -0.379 119.422 119.800 0.001 0.000 2.291 142 Q HA -0.195 4.150 4.340 0.007 0.000 0.206 142 Q C 2.006 177.998 176.000 -0.012 0.000 0.976 142 Q CA 1.128 56.925 55.803 -0.009 0.000 0.875 142 Q CB 0.076 28.806 28.738 -0.014 0.000 0.927 142 Q HN 0.425 nan 8.270 nan 0.000 0.450 143 K N -0.065 120.326 120.400 -0.015 0.000 2.186 143 K HA 0.024 4.348 4.320 0.007 0.000 0.202 143 K C 1.730 178.312 176.600 -0.029 0.000 1.052 143 K CA 0.563 56.837 56.287 -0.023 0.000 0.965 143 K CB 0.267 32.751 32.500 -0.027 0.000 0.746 143 K HN 0.160 nan 8.250 nan 0.000 0.457 144 L N 0.892 122.099 121.223 -0.027 0.000 2.307 144 L HA 0.102 4.446 4.340 0.007 0.000 0.211 144 L C 0.957 177.818 176.870 -0.015 0.000 1.099 144 L CA -0.348 54.469 54.840 -0.038 0.000 0.816 144 L CB -0.106 41.928 42.059 -0.042 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 0.067 4.391 4.320 0.007 0.000 0.238 145 A C -0.128 177.464 177.584 0.014 0.000 1.070 145 A CA -0.187 51.862 52.037 0.021 0.000 0.770 145 A CB -0.012 18.997 19.000 0.015 0.000 1.008 145 A HN 0.162 nan 8.150 nan 0.000 0.497 146 D N 0.696 121.111 120.400 0.025 0.000 2.411 146 D HA 0.109 4.754 4.640 0.007 0.000 0.251 146 D C 1.423 177.730 176.300 0.011 0.000 1.201 146 D CA 0.250 54.261 54.000 0.018 0.000 0.996 146 D CB 0.471 41.285 40.800 0.023 0.000 1.101 146 D HN 0.751 nan 8.370 nan 0.000 0.504 147 E N 0.450 120.656 120.200 0.010 0.000 2.085 147 E HA -0.248 4.106 4.350 0.007 0.000 0.194 147 E C 1.573 178.188 176.600 0.026 0.000 0.994 147 E CA 0.907 57.315 56.400 0.014 0.000 0.801 147 E CB -0.065 29.643 29.700 0.013 0.000 0.743 147 E HN 0.277 nan 8.360 nan 0.000 0.453 148 K N 1.504 121.918 120.400 0.024 0.000 2.103 148 K HA -0.071 4.254 4.320 0.007 0.000 0.207 148 K C 0.417 177.069 176.600 0.088 0.000 1.048 148 K CA 0.785 57.098 56.287 0.043 0.000 0.930 148 K CB -0.114 32.389 32.500 0.005 0.000 0.716 148 K HN 0.039 nan 8.250 nan 0.000 0.444 149 V N 3.558 123.497 119.914 0.042 0.000 2.475 149 V HA -0.070 4.054 4.120 0.007 0.000 0.292 149 V C 0.143 176.340 176.094 0.172 0.000 1.003 149 V CA 0.749 63.102 62.300 0.089 0.000 1.120 149 V CB 0.244 32.078 31.823 0.018 0.000 0.937 149 V HN 0.186 nan 8.190 nan 0.000 0.476 150 K N 6.411 127.038 120.400 0.379 0.000 2.231 150 K HA 0.521 4.845 4.320 0.007 0.000 0.275 150 K C -0.640 176.044 176.600 0.139 0.000 1.105 150 K CA 0.015 56.421 56.287 0.198 0.000 0.931 150 K CB 0.563 33.231 32.500 0.280 0.000 1.296 150 K HN 0.567 nan 8.250 nan 0.000 0.446 151 I N 3.554 124.027 120.570 -0.161 0.000 2.378 151 I HA 0.418 4.593 4.170 0.007 0.000 0.291 151 I C -0.691 175.183 176.117 -0.406 0.000 0.992 151 I CA -0.823 60.423 61.300 -0.090 0.000 1.154 151 I CB 0.842 38.836 38.000 -0.010 0.000 1.315 151 I HN 0.305 nan 8.210 nan 0.000 0.448 152 F N 3.142 123.223 119.950 0.218 0.000 2.569 152 F HA 0.740 5.272 4.527 0.008 0.000 0.312 152 F C 0.494 176.516 175.800 0.370 0.000 1.109 152 F CA -0.641 57.527 58.000 0.281 0.000 0.919 152 F CB 2.259 41.421 39.000 0.270 0.000 1.211 152 F HN 0.422 nan 8.300 nan 0.000 0.446 153 G N 1.046 110.126 108.800 0.467 0.000 2.600 153 G HA2 0.735 4.700 3.960 0.007 0.000 0.303 153 G HA3 0.735 4.700 3.960 0.007 0.000 0.303 153 G C -2.399 172.434 174.900 -0.112 0.000 1.253 153 G CA -0.801 44.432 45.100 0.222 0.000 0.974 153 G HN 0.483 nan 8.290 nan 0.000 0.483 154 F N 0.903 120.522 119.950 -0.551 0.000 2.604 154 F HA 0.648 5.179 4.527 0.007 0.000 0.316 154 F C -1.619 173.981 175.800 -0.334 0.000 1.136 154 F CA -1.011 56.506 58.000 -0.804 0.000 0.989 154 F CB 1.781 39.797 39.000 -1.641 0.000 1.258 154 F HN 0.687 nan 8.300 nan 0.000 0.451 155 Y N 1.261 121.227 120.300 -0.557 0.000 2.581 155 Y HA 0.486 5.040 4.550 0.007 0.000 0.337 155 Y C 0.134 175.703 175.900 -0.551 0.000 1.108 155 Y CA -1.097 56.816 58.100 -0.312 0.000 1.033 155 Y CB 0.969 39.336 38.460 -0.156 0.000 1.318 155 Y HN 0.286 nan 8.280 nan 0.000 0.459 156 S N 0.372 116.016 115.700 -0.093 0.000 2.399 156 S HA -0.171 4.303 4.470 0.007 0.000 0.231 156 S C 1.602 176.145 174.600 -0.095 0.000 1.022 156 S CA 1.730 59.858 58.200 -0.120 0.000 0.983 156 S CB -0.471 62.751 63.200 0.037 0.000 0.803 156 S HN 0.776 nan 8.310 nan 0.000 0.480 157 S N 0.697 116.435 115.700 0.062 0.000 2.660 157 S HA 0.342 4.817 4.470 0.007 0.000 0.223 157 S C 0.711 175.347 174.600 0.060 0.000 0.963 157 S CA 0.033 58.283 58.200 0.083 0.000 0.932 157 S CB -0.932 62.334 63.200 0.110 0.000 0.775 157 S HN 0.476 nan 8.310 nan 0.000 0.531 158 M N 1.311 120.788 119.600 -0.203 0.000 2.226 158 M HA 0.491 4.975 4.480 0.007 0.000 0.324 158 M C 0.432 176.599 176.300 -0.221 0.000 1.112 158 M CA -0.406 54.652 55.300 -0.402 0.000 1.176 158 M CB -0.599 31.429 32.600 -0.953 0.000 1.430 158 M HN 0.379 nan 8.290 nan 0.000 0.462 159 K N 1.234 121.544 120.400 -0.150 0.000 2.319 159 K HA 0.128 4.453 4.320 0.007 0.000 0.265 159 K C 1.064 177.622 176.600 -0.070 0.000 1.000 159 K CA -0.136 56.107 56.287 -0.074 0.000 0.943 159 K CB 0.723 33.202 32.500 -0.035 0.000 0.950 159 K HN 0.834 nan 8.250 nan 0.000 0.485 160 K N 2.245 122.629 120.400 -0.028 0.000 2.097 160 K HA -0.195 4.130 4.320 0.007 0.000 0.206 160 K C 1.330 177.945 176.600 0.024 0.000 1.049 160 K CA 1.494 57.782 56.287 0.001 0.000 0.933 160 K CB 0.213 32.721 32.500 0.013 0.000 0.717 160 K HN 0.497 nan 8.250 nan 0.000 0.442 161 E N 0.318 120.531 120.200 0.022 0.000 2.051 161 E HA -0.179 4.176 4.350 0.007 0.000 0.192 161 E C 1.881 178.517 176.600 0.060 0.000 0.991 161 E CA 1.053 57.478 56.400 0.041 0.000 0.799 161 E CB 0.091 29.813 29.700 0.036 0.000 0.748 161 E HN 0.305 nan 8.360 nan 0.000 0.449 162 E N 0.678 120.899 120.200 0.035 0.000 2.208 162 E HA -0.097 4.257 4.350 0.007 0.000 0.193 162 E C 1.836 178.481 176.600 0.075 0.000 0.988 162 E CA 0.734 57.163 56.400 0.049 0.000 0.828 162 E CB -0.051 29.639 29.700 -0.017 0.000 0.763 162 E HN 0.210 nan 8.360 nan 0.000 0.478 163 K N 0.603 121.021 120.400 0.030 0.000 2.167 163 K HA -0.027 4.297 4.320 0.007 0.000 0.203 163 K C 2.002 178.765 176.600 0.271 0.000 1.052 163 K CA 0.629 56.996 56.287 0.134 0.000 0.956 163 K CB 0.094 32.609 32.500 0.025 0.000 0.735 163 K HN 0.108 nan 8.250 nan 0.000 0.451 164 E N 0.900 121.202 120.200 0.171 0.000 2.152 164 E HA -0.137 4.217 4.350 0.007 0.000 0.192 164 E C 1.683 178.362 176.600 0.131 0.000 0.983 164 E CA 0.915 57.402 56.400 0.146 0.000 0.818 164 E CB 0.167 29.924 29.700 0.096 0.000 0.758 164 E HN 0.208 nan 8.360 nan 0.000 0.467 165 K N 0.146 120.640 120.400 0.157 0.000 2.057 165 K HA -0.133 4.191 4.320 0.007 0.000 0.206 165 K C 1.900 178.502 176.600 0.003 0.000 1.050 165 K CA 1.008 57.380 56.287 0.141 0.000 0.935 165 K CB -0.165 32.514 32.500 0.298 0.000 0.715 165 K HN 0.062 nan 8.250 nan 0.000 0.439 166 F N 2.406 122.374 119.950 0.031 0.000 2.075 166 F HA -0.187 4.344 4.527 0.007 0.000 0.297 166 F C 1.934 177.697 175.800 -0.063 0.000 1.113 166 F CA 1.603 59.584 58.000 -0.031 0.000 1.218 166 F CB -0.016 39.081 39.000 0.163 0.000 0.984 166 F HN -0.006 nan 8.300 nan 0.000 0.472 167 E N 0.167 120.495 120.200 0.214 0.000 2.118 167 E HA -0.265 4.089 4.350 0.007 0.000 0.195 167 E C 2.174 178.794 176.600 0.033 0.000 0.992 167 E CA 1.408 57.901 56.400 0.155 0.000 0.804 167 E CB -0.215 29.610 29.700 0.208 0.000 0.741 167 E HN 0.403 nan 8.360 nan 0.000 0.458 168 K N 0.676 121.061 120.400 -0.026 0.000 1.985 168 K HA -0.159 4.166 4.320 0.007 0.000 0.210 168 K C 2.410 178.937 176.600 -0.122 0.000 1.047 168 K CA 1.751 58.003 56.287 -0.059 0.000 0.932 168 K CB -0.117 32.354 32.500 -0.048 0.000 0.716 168 K HN 0.121 nan 8.250 nan 0.000 0.439 169 S N 0.054 115.594 115.700 -0.266 0.000 2.402 169 S HA -0.151 4.323 4.470 0.007 0.000 0.229 169 S C 1.934 176.497 174.600 -0.062 0.000 1.021 169 S CA 0.718 58.751 58.200 -0.278 0.000 0.974 169 S CB -0.579 62.192 63.200 -0.714 0.000 0.800 169 S HN 0.394 nan 8.310 nan 0.000 0.484 170 F N 2.685 122.412 119.950 -0.373 0.000 2.102 170 F HA 0.023 4.555 4.527 0.007 0.000 0.298 170 F C 2.547 178.307 175.800 -0.067 0.000 1.105 170 F CA 1.858 59.665 58.000 -0.322 0.000 1.239 170 F CB -0.617 38.012 39.000 -0.618 0.000 0.991 170 F HN 0.281 nan 8.300 nan 0.000 0.474 171 E N 0.111 120.233 120.200 -0.131 0.000 2.072 171 E HA -0.209 4.145 4.350 0.007 0.000 0.191 171 E C 1.867 178.381 176.600 -0.144 0.000 0.985 171 E CA 1.414 57.707 56.400 -0.179 0.000 0.801 171 E CB -0.161 29.487 29.700 -0.086 0.000 0.750 171 E HN 0.577 nan 8.360 nan 0.000 0.452 172 E N 0.086 120.226 120.200 -0.101 0.000 2.481 172 E HA -0.074 4.280 4.350 0.007 0.000 0.195 172 E C -0.198 176.326 176.600 -0.127 0.000 1.047 172 E CA 0.187 56.528 56.400 -0.099 0.000 0.867 172 E CB 0.243 29.895 29.700 -0.080 0.000 0.858 172 E HN 0.200 nan 8.360 nan 0.000 0.513 173 D N 1.269 121.593 120.400 -0.128 0.000 2.945 173 D HA -0.146 4.498 4.640 0.007 0.000 0.225 173 D C -0.824 175.219 176.300 -0.429 0.000 1.158 173 D CA 0.742 54.562 54.000 -0.299 0.000 0.805 173 D CB -0.821 39.794 40.800 -0.308 0.000 1.098 173 D HN 0.239 nan 8.370 nan 0.000 0.426 174 D N 0.547 120.821 120.400 -0.209 0.000 3.110 174 D HA 0.198 4.843 4.640 0.007 0.000 0.254 174 D C 0.180 176.485 176.300 0.009 0.000 1.283 174 D CA 0.016 53.929 54.000 -0.144 0.000 0.944 174 D CB -0.389 40.376 40.800 -0.058 0.000 1.066 174 D HN 0.458 nan 8.370 nan 0.000 0.496 175 Y N -2.912 117.358 120.300 -0.049 0.000 2.597 175 Y HA 0.473 5.028 4.550 0.007 0.000 0.340 175 Y C 0.308 176.172 175.900 -0.060 0.000 1.097 175 Y CA -0.986 57.173 58.100 0.099 0.000 1.037 175 Y CB 1.125 39.728 38.460 0.238 0.000 1.305 175 Y HN -0.145 nan 8.280 nan 0.000 0.463 176 H N 1.338 120.652 119.070 0.406 0.000 2.426 176 H HA 0.479 5.040 4.556 0.008 0.000 0.286 176 H C -0.444 175.135 175.328 0.419 0.000 0.990 176 H CA 0.803 57.024 56.048 0.290 0.000 1.237 176 H CB 1.300 31.164 29.762 0.169 0.000 1.466 176 H HN 0.563 nan 8.280 nan 0.000 0.525 177 I N 2.018 122.905 120.570 0.528 0.000 2.498 177 I HA 0.261 4.435 4.170 0.007 0.000 0.290 177 I C -0.859 175.474 176.117 0.359 0.000 1.032 177 I CA -0.414 61.126 61.300 0.401 0.000 1.073 177 I CB 2.855 41.018 38.000 0.272 0.000 1.251 177 I HN -0.172 nan 8.210 nan 0.000 0.426 178 L N 6.416 127.800 121.223 0.268 0.000 2.346 178 L HA 0.699 5.044 4.340 0.007 0.000 0.276 178 L C -0.870 175.990 176.870 -0.015 0.000 1.006 178 L CA -1.040 53.932 54.840 0.220 0.000 0.817 178 L CB 2.217 44.430 42.059 0.256 0.000 1.272 178 L HN 0.274 nan 8.230 nan 0.000 0.421 179 V N 3.439 123.389 119.914 0.060 0.000 2.483 179 V HA 0.597 4.721 4.120 0.007 0.000 0.297 179 V C -0.602 175.474 176.094 -0.030 0.000 1.027 179 V CA -0.545 61.723 62.300 -0.053 0.000 0.855 179 V CB 1.176 33.073 31.823 0.123 0.000 0.995 179 V HN 0.653 nan 8.190 nan 0.000 0.424 180 F N 1.455 121.396 119.950 -0.014 0.000 2.789 180 F HA 0.895 5.427 4.527 0.008 0.000 0.319 180 F C -0.005 175.830 175.800 0.059 0.000 1.168 180 F CA -0.967 56.954 58.000 -0.131 0.000 0.934 180 F CB 1.164 39.761 39.000 -0.673 0.000 1.375 180 F HN 0.433 nan 8.300 nan 0.000 0.480 181 S N -1.199 114.748 115.700 0.412 0.000 2.758 181 S HA 0.435 4.910 4.470 0.007 0.000 0.292 181 S C 0.823 175.616 174.600 0.322 0.000 1.131 181 S CA 0.139 58.525 58.200 0.310 0.000 0.997 181 S CB 1.072 64.421 63.200 0.249 0.000 1.111 181 S HN 1.108 nan 8.310 nan 0.000 0.552 182 T N -1.955 112.712 114.554 0.187 0.000 2.915 182 T HA -0.152 4.203 4.350 0.007 0.000 0.269 182 T C 1.725 176.509 174.700 0.140 0.000 1.071 182 T CA 1.505 63.687 62.100 0.138 0.000 1.132 182 T CB -0.595 68.311 68.868 0.063 0.000 0.878 182 T HN 0.605 nan 8.240 nan 0.000 0.479 183 Q N 0.704 120.594 119.800 0.150 0.000 2.084 183 Q HA -0.025 4.320 4.340 0.007 0.000 0.202 183 Q C 1.844 177.917 176.000 0.120 0.000 0.978 183 Q CA 1.503 57.378 55.803 0.120 0.000 0.844 183 Q CB -0.974 27.837 28.738 0.122 0.000 0.898 183 Q HN 0.607 nan 8.270 nan 0.000 0.426 184 F N -0.422 119.558 119.950 0.049 0.000 2.126 184 F HA -0.168 4.364 4.527 0.008 0.000 0.299 184 F C 1.786 177.498 175.800 -0.147 0.000 1.096 184 F CA 1.427 59.383 58.000 -0.073 0.000 1.255 184 F CB -0.216 38.712 39.000 -0.120 0.000 0.997 184 F HN -0.008 nan 8.300 nan 0.000 0.479 185 V N -0.605 119.392 119.914 0.138 0.000 2.343 185 V HA -0.305 3.819 4.120 0.007 0.000 0.247 185 V C 2.465 178.527 176.094 -0.053 0.000 1.051 185 V CA 2.107 64.442 62.300 0.057 0.000 1.036 185 V CB -1.032 30.895 31.823 0.173 0.000 0.654 185 V HN 0.346 nan 8.190 nan 0.000 0.451 186 S N -0.393 115.287 115.700 -0.033 0.000 2.368 186 S HA -0.234 4.240 4.470 0.007 0.000 0.225 186 S C 2.023 176.560 174.600 -0.105 0.000 1.030 186 S CA 1.896 60.067 58.200 -0.049 0.000 0.999 186 S CB -0.278 62.910 63.200 -0.019 0.000 0.844 186 S HN 0.514 nan 8.310 nan 0.000 0.459 187 K N 1.496 121.792 120.400 -0.173 0.000 2.305 187 K HA 0.133 4.457 4.320 0.007 0.000 0.199 187 K C 0.061 176.475 176.600 -0.310 0.000 1.047 187 K CA 0.825 56.981 56.287 -0.219 0.000 0.976 187 K CB -0.015 32.355 32.500 -0.216 0.000 0.765 187 K HN 0.232 nan 8.250 nan 0.000 0.474 188 N N -0.226 118.221 118.700 -0.421 0.000 2.416 188 N HA 0.095 4.839 4.740 0.007 0.000 0.267 188 N C 0.163 175.568 175.510 -0.176 0.000 1.294 188 N CA -0.279 52.532 53.050 -0.397 0.000 0.891 188 N CB 0.675 38.680 38.487 -0.804 0.000 1.238 188 N HN 0.181 nan 8.380 nan 0.000 0.508 189 R N 0.009 120.442 120.500 -0.112 0.000 2.152 189 R HA -0.082 4.262 4.340 0.007 0.000 0.232 189 R C 1.430 177.724 176.300 -0.010 0.000 1.117 189 R CA 1.242 57.321 56.100 -0.036 0.000 0.981 189 R CB -0.023 30.260 30.300 -0.029 0.000 0.870 189 R HN 0.165 nan 8.270 nan 0.000 0.451 190 E N 1.514 121.698 120.200 -0.028 0.000 2.016 190 E HA -0.105 4.249 4.350 0.007 0.000 0.190 190 E C 1.711 178.311 176.600 0.001 0.000 0.985 190 E CA 1.483 57.873 56.400 -0.016 0.000 0.802 190 E CB 0.091 29.773 29.700 -0.030 0.000 0.762 190 E HN 0.330 nan 8.360 nan 0.000 0.448 191 K N -0.044 120.360 120.400 0.007 0.000 2.103 191 K HA -0.122 4.202 4.320 0.007 0.000 0.207 191 K C 2.261 178.912 176.600 0.086 0.000 1.048 191 K CA 1.319 57.620 56.287 0.023 0.000 0.930 191 K CB -0.199 32.352 32.500 0.086 0.000 0.716 191 K HN 0.209 nan 8.250 nan 0.000 0.444 192 L N 0.914 122.251 121.223 0.190 0.000 2.109 192 L HA -0.142 4.203 4.340 0.007 0.000 0.207 192 L C 2.447 179.451 176.870 0.224 0.000 1.086 192 L CA 1.194 56.216 54.840 0.304 0.000 0.760 192 L CB -0.413 41.819 42.059 0.288 0.000 0.910 192 L HN 0.231 nan 8.230 nan 0.000 0.437 193 S N -1.307 114.470 115.700 0.129 0.000 2.547 193 S HA -0.177 4.298 4.470 0.007 0.000 0.235 193 S C 1.610 176.249 174.600 0.065 0.000 0.980 193 S CA 0.618 58.876 58.200 0.097 0.000 0.941 193 S CB -0.207 63.025 63.200 0.054 0.000 0.763 193 S HN 0.497 nan 8.310 nan 0.000 0.532 194 Q N 0.297 120.122 119.800 0.041 0.000 2.360 194 Q HA 0.283 4.627 4.340 0.007 0.000 0.202 194 Q C -0.165 175.822 176.000 -0.022 0.000 0.915 194 Q CA 0.308 56.108 55.803 -0.005 0.000 0.943 194 Q CB 0.334 29.047 28.738 -0.042 0.000 1.064 194 Q HN 0.512 nan 8.270 nan 0.000 0.511 195 K N 0.482 120.895 120.400 0.021 0.000 2.267 195 K HA 0.453 4.777 4.320 0.007 0.000 0.246 195 K C -0.743 175.855 176.600 -0.003 0.000 0.954 195 K CA -0.722 55.540 56.287 -0.042 0.000 0.824 195 K CB 2.009 34.470 32.500 -0.064 0.000 1.167 195 K HN -0.144 nan 8.250 nan 0.000 0.431 196 R N 2.729 123.159 120.500 -0.118 0.000 2.393 196 R HA 0.348 4.693 4.340 0.007 0.000 0.315 196 R C -1.424 174.793 176.300 -0.138 0.000 0.952 196 R CA -0.456 55.631 56.100 -0.021 0.000 0.842 196 R CB 0.577 30.882 30.300 0.008 0.000 1.163 196 R HN 0.417 nan 8.270 nan 0.000 0.450 197 F N 2.232 122.282 119.950 0.167 0.000 2.469 197 F HA 0.253 4.784 4.527 0.007 0.000 0.332 197 F C 1.233 177.141 175.800 0.179 0.000 1.103 197 F CA -0.566 57.551 58.000 0.195 0.000 0.979 197 F CB 1.875 40.998 39.000 0.204 0.000 1.137 197 F HN 0.521 nan 8.300 nan 0.000 0.463 198 D N 1.531 122.146 120.400 0.359 0.000 2.269 198 D HA -0.114 4.530 4.640 0.007 0.000 0.208 198 D C -0.285 176.252 176.300 0.395 0.000 0.963 198 D CA 1.577 55.757 54.000 0.300 0.000 0.864 198 D CB 0.312 41.254 40.800 0.236 0.000 0.936 198 D HN 0.192 nan 8.370 nan 0.000 0.505 199 F N 0.786 120.880 119.950 0.240 0.000 2.588 199 F HA 0.313 4.845 4.527 0.009 0.000 0.318 199 F C -1.588 174.283 175.800 0.118 0.000 1.155 199 F CA -1.022 57.075 58.000 0.162 0.000 0.967 199 F CB 1.503 40.593 39.000 0.151 0.000 1.236 199 F HN -0.433 nan 8.300 nan 0.000 0.455 200 V N 7.236 126.891 119.914 -0.433 0.000 2.443 200 V HA 0.367 4.492 4.120 0.007 0.000 0.293 200 V C -1.119 174.500 176.094 -0.793 0.000 1.021 200 V CA -0.736 61.225 62.300 -0.564 0.000 0.848 200 V CB 1.482 33.151 31.823 -0.258 0.000 0.998 200 V HN 0.616 nan 8.190 nan 0.000 0.424 201 F N 6.291 125.611 119.950 -1.049 0.000 2.388 201 F HA 0.719 5.251 4.527 0.008 0.000 0.358 201 F C -0.321 175.112 175.800 -0.612 0.000 1.122 201 F CA -0.653 56.854 58.000 -0.822 0.000 1.056 201 F CB 1.462 40.030 39.000 -0.719 0.000 1.155 201 F HN 0.274 nan 8.300 nan 0.000 0.461 202 V N 7.056 126.348 119.914 -1.036 0.000 2.334 202 V HA 0.163 4.288 4.120 0.007 0.000 0.281 202 V C 0.338 175.824 176.094 -1.014 0.000 1.016 202 V CA -0.581 61.205 62.300 -0.856 0.000 0.832 202 V CB 1.066 32.602 31.823 -0.479 0.000 0.999 202 V HN 0.808 nan 8.190 nan 0.000 0.439 203 D N 3.227 123.061 120.400 -0.944 0.000 2.077 203 D HA -0.105 4.539 4.640 0.007 0.000 0.196 203 D C 0.618 176.734 176.300 -0.307 0.000 0.986 203 D CA 1.373 55.023 54.000 -0.584 0.000 0.829 203 D CB 0.283 40.925 40.800 -0.263 0.000 0.983 203 D HN 0.708 nan 8.370 nan 0.000 0.453 204 D N -0.775 119.497 120.400 -0.213 0.000 2.329 204 D HA 0.131 4.775 4.640 0.007 0.000 0.232 204 D C 0.601 176.828 176.300 -0.122 0.000 1.088 204 D CA -0.257 53.669 54.000 -0.122 0.000 0.835 204 D CB 1.710 42.481 40.800 -0.048 0.000 1.078 204 D HN -0.113 nan 8.370 nan 0.000 0.495 205 V N 3.764 123.611 119.914 -0.111 0.000 2.649 205 V HA -0.099 4.026 4.120 0.007 0.000 0.248 205 V C 1.231 177.309 176.094 -0.027 0.000 1.054 205 V CA 1.298 63.550 62.300 -0.080 0.000 1.073 205 V CB -0.072 31.698 31.823 -0.087 0.000 0.699 205 V HN 0.596 nan 8.190 nan 0.000 0.463 206 D N 0.609 120.998 120.400 -0.020 0.000 2.149 206 D HA -0.133 4.512 4.640 0.007 0.000 0.198 206 D C 2.197 178.498 176.300 0.003 0.000 0.990 206 D CA 1.603 55.603 54.000 -0.001 0.000 0.839 206 D CB -0.197 40.604 40.800 0.001 0.000 0.948 206 D HN 0.508 nan 8.370 nan 0.000 0.460 207 A N 0.479 123.296 122.820 -0.005 0.000 1.877 207 A HA -0.138 4.187 4.320 0.007 0.000 0.216 207 A C 2.441 180.030 177.584 0.009 0.000 1.186 207 A CA 1.342 53.381 52.037 0.003 0.000 0.620 207 A CB -0.800 18.201 19.000 0.001 0.000 0.822 207 A HN 0.198 nan 8.150 nan 0.000 0.443 208 V N -0.364 119.552 119.914 0.003 0.000 2.591 208 V HA -0.045 4.080 4.120 0.007 0.000 0.249 208 V C 2.168 178.286 176.094 0.040 0.000 1.053 208 V CA 1.463 63.775 62.300 0.020 0.000 1.068 208 V CB -0.294 31.534 31.823 0.009 0.000 0.689 208 V HN 0.552 nan 8.190 nan 0.000 0.462 209 L N -0.551 120.698 121.223 0.043 0.000 2.552 209 L HA -0.030 4.314 4.340 0.007 0.000 0.227 209 L C 2.274 179.162 176.870 0.030 0.000 1.146 209 L CA 0.777 55.650 54.840 0.054 0.000 0.858 209 L CB -0.446 41.653 42.059 0.067 0.000 0.969 209 L HN 0.241 nan 8.230 nan 0.000 0.451 210 K N 0.537 120.949 120.400 0.020 0.000 2.211 210 K HA -0.062 4.263 4.320 0.007 0.000 0.204 210 K C 0.764 177.366 176.600 0.003 0.000 1.047 210 K CA 1.046 57.340 56.287 0.011 0.000 0.935 210 K CB -0.028 32.478 32.500 0.010 0.000 0.728 210 K HN 0.296 nan 8.250 nan 0.000 0.452 211 A N -0.115 122.706 122.820 0.001 0.000 2.355 211 A HA 0.290 4.615 4.320 0.007 0.000 0.317 211 A C 0.824 178.394 177.584 -0.024 0.000 1.094 211 A CA -0.606 51.422 52.037 -0.014 0.000 0.764 211 A CB 1.382 20.372 19.000 -0.016 0.000 1.230 211 A HN 0.130 nan 8.150 nan 0.000 0.448 212 S N 2.228 117.900 115.700 -0.047 0.000 2.419 212 S HA -0.175 4.300 4.470 0.007 0.000 0.233 212 S C 1.565 176.105 174.600 -0.100 0.000 1.016 212 S CA 1.216 59.366 58.200 -0.084 0.000 0.974 212 S CB -0.382 62.746 63.200 -0.119 0.000 0.786 212 S HN 0.764 nan 8.310 nan 0.000 0.492 213 R N 1.547 122.000 120.500 -0.078 0.000 2.120 213 R HA 0.057 4.401 4.340 0.007 0.000 0.234 213 R C 2.059 178.337 176.300 -0.037 0.000 1.123 213 R CA 1.552 57.613 56.100 -0.066 0.000 0.975 213 R CB -0.512 29.756 30.300 -0.053 0.000 0.866 213 R HN 0.632 nan 8.270 nan 0.000 0.446 214 N N 0.251 118.941 118.700 -0.017 0.000 2.416 214 N HA -0.022 4.723 4.740 0.007 0.000 0.177 214 N C 1.668 177.204 175.510 0.045 0.000 1.036 214 N CA 0.467 53.527 53.050 0.017 0.000 0.901 214 N CB 0.083 38.586 38.487 0.027 0.000 0.976 214 N HN 0.135 nan 8.380 nan 0.000 0.444 215 I N 1.312 121.890 120.570 0.013 0.000 2.202 215 I HA -0.231 3.944 4.170 0.007 0.000 0.242 215 I C 1.558 177.649 176.117 -0.043 0.000 1.091 215 I CA 1.222 62.515 61.300 -0.011 0.000 1.368 215 I CB -0.144 37.749 38.000 -0.179 0.000 1.058 215 I HN -0.018 nan 8.210 nan 0.000 0.410 216 D N 0.340 120.697 120.400 -0.070 0.000 2.097 216 D HA -0.156 4.488 4.640 0.007 0.000 0.195 216 D C 2.257 178.563 176.300 0.011 0.000 0.989 216 D CA 1.670 55.636 54.000 -0.056 0.000 0.827 216 D CB -0.456 40.294 40.800 -0.083 0.000 0.966 216 D HN 0.244 nan 8.370 nan 0.000 0.456 217 T N 0.796 115.368 114.554 0.030 0.000 2.708 217 T HA -0.137 4.218 4.350 0.007 0.000 0.266 217 T C 1.887 176.655 174.700 0.113 0.000 1.037 217 T CA 0.529 62.669 62.100 0.067 0.000 1.146 217 T CB -0.367 68.536 68.868 0.058 0.000 0.865 217 T HN -0.001 nan 8.240 nan 0.000 0.435 218 L N 0.746 122.045 121.223 0.126 0.000 2.012 218 L HA -0.018 4.326 4.340 0.007 0.000 0.210 218 L C 2.350 179.339 176.870 0.199 0.000 1.073 218 L CA 1.518 56.459 54.840 0.168 0.000 0.748 218 L CB -0.867 41.329 42.059 0.229 0.000 0.891 218 L HN 0.281 nan 8.230 nan 0.000 0.431 219 L N -2.011 119.324 121.223 0.186 0.000 2.046 219 L HA -0.256 4.089 4.340 0.007 0.000 0.208 219 L C 2.503 179.459 176.870 0.142 0.000 1.077 219 L CA 1.365 56.306 54.840 0.169 0.000 0.747 219 L CB -0.463 41.643 42.059 0.079 0.000 0.896 219 L HN 0.297 nan 8.230 nan 0.000 0.432 220 M N -1.245 118.425 119.600 0.117 0.000 2.229 220 M HA -0.186 4.298 4.480 0.007 0.000 0.264 220 M C 2.304 178.702 176.300 0.164 0.000 1.063 220 M CA 1.619 56.988 55.300 0.114 0.000 1.114 220 M CB -0.191 32.459 32.600 0.082 0.000 1.387 220 M HN 0.259 nan 8.290 nan 0.000 0.420 221 M N -0.073 119.656 119.600 0.215 0.000 2.358 221 M HA -0.098 4.387 4.480 0.007 0.000 0.264 221 M C 1.563 178.070 176.300 0.346 0.000 1.064 221 M CA 1.020 56.523 55.300 0.338 0.000 1.093 221 M CB -0.199 32.600 32.600 0.332 0.000 1.401 221 M HN 0.271 nan 8.290 nan 0.000 0.440 222 V N -3.678 116.382 119.914 0.244 0.000 3.444 222 V HA 0.496 4.620 4.120 0.007 0.000 0.308 222 V C 0.945 177.148 176.094 0.182 0.000 1.371 222 V CA 0.413 62.848 62.300 0.226 0.000 1.141 222 V CB -0.677 31.268 31.823 0.204 0.000 1.037 222 V HN 0.603 nan 8.190 nan 0.000 0.433 223 G N 1.022 109.917 108.800 0.158 0.000 2.130 223 G HA2 -0.205 3.759 3.960 0.007 0.000 0.216 223 G HA3 -0.205 3.759 3.960 0.007 0.000 0.216 223 G C -0.181 174.782 174.900 0.104 0.000 0.999 223 G CA 0.121 45.290 45.100 0.116 0.000 0.686 223 G HN 0.612 nan 8.290 nan 0.000 0.515 224 I N 1.963 122.601 120.570 0.112 0.000 2.301 224 I HA 0.280 4.455 4.170 0.007 0.000 0.292 224 I C -1.847 174.312 176.117 0.070 0.000 1.046 224 I CA -2.274 59.084 61.300 0.097 0.000 1.282 224 I CB 1.229 39.294 38.000 0.110 0.000 1.409 224 I HN -0.126 nan 8.210 nan 0.000 0.484 225 P HA 0.000 nan 4.420 nan 0.000 0.269 225 P C 0.700 178.015 177.300 0.025 0.000 1.209 225 P CA -0.117 63.007 63.100 0.040 0.000 0.776 225 P CB 0.752 32.476 31.700 0.039 0.000 0.876 226 E N 1.654 121.862 120.200 0.013 0.000 2.114 226 E HA -0.307 4.048 4.350 0.007 0.000 0.199 226 E C 1.102 177.695 176.600 -0.012 0.000 1.008 226 E CA 1.737 58.134 56.400 -0.005 0.000 0.810 226 E CB -0.042 29.653 29.700 -0.008 0.000 0.739 226 E HN 0.446 nan 8.360 nan 0.000 0.456 227 E N 0.009 120.209 120.200 0.000 0.000 2.110 227 E HA -0.152 4.202 4.350 0.007 0.000 0.193 227 E C 1.952 178.548 176.600 -0.006 0.000 0.988 227 E CA 1.198 57.599 56.400 0.002 0.000 0.804 227 E CB -0.062 29.647 29.700 0.015 0.000 0.745 227 E HN 0.383 nan 8.360 nan 0.000 0.458 228 I N 0.211 120.782 120.570 0.002 0.000 2.353 228 I HA -0.181 3.993 4.170 0.007 0.000 0.248 228 I C 1.941 177.984 176.117 -0.123 0.000 1.119 228 I CA 0.742 62.033 61.300 -0.015 0.000 1.417 228 I CB -0.047 37.994 38.000 0.069 0.000 1.078 228 I HN 0.084 nan 8.210 nan 0.000 0.421 229 I N 0.237 120.762 120.570 -0.075 0.000 2.226 229 I HA -0.286 3.889 4.170 0.007 0.000 0.245 229 I C 2.637 178.704 176.117 -0.083 0.000 1.100 229 I CA 1.392 62.638 61.300 -0.090 0.000 1.374 229 I CB -0.438 37.523 38.000 -0.064 0.000 1.057 229 I HN 0.132 nan 8.210 nan 0.000 0.413 230 R N 0.743 121.207 120.500 -0.059 0.000 2.073 230 R HA -0.189 4.156 4.340 0.007 0.000 0.234 230 R C 2.382 178.668 176.300 -0.023 0.000 1.134 230 R CA 1.439 57.529 56.100 -0.017 0.000 0.952 230 R CB -0.339 29.952 30.300 -0.016 0.000 0.850 230 R HN 0.279 nan 8.270 nan 0.000 0.433 231 K N 0.423 120.766 120.400 -0.094 0.000 2.026 231 K HA -0.118 4.207 4.320 0.007 0.000 0.208 231 K C 2.137 178.537 176.600 -0.335 0.000 1.048 231 K CA 1.341 57.550 56.287 -0.129 0.000 0.929 231 K CB -0.102 32.365 32.500 -0.054 0.000 0.713 231 K HN 0.166 nan 8.250 nan 0.000 0.439 232 A N 0.701 123.101 122.820 -0.700 0.000 1.883 232 A HA -0.210 4.115 4.320 0.007 0.000 0.217 232 A C 2.019 179.445 177.584 -0.263 0.000 1.186 232 A CA 1.548 53.055 52.037 -0.883 0.000 0.624 232 A CB -0.892 17.651 19.000 -0.762 0.000 0.822 232 A HN 0.468 nan 8.150 nan 0.000 0.444 233 F N 0.928 120.737 119.950 -0.235 0.000 2.134 233 F HA -0.156 4.375 4.527 0.007 0.000 0.299 233 F C 2.801 178.562 175.800 -0.065 0.000 1.097 233 F CA 1.788 59.714 58.000 -0.123 0.000 1.264 233 F CB -0.359 38.577 39.000 -0.106 0.000 1.001 233 F HN 0.264 nan 8.300 nan 0.000 0.479 234 S N -0.873 114.817 115.700 -0.017 0.000 2.370 234 S HA -0.207 4.267 4.470 0.007 0.000 0.226 234 S C 2.002 176.555 174.600 -0.077 0.000 1.033 234 S CA 2.173 60.351 58.200 -0.037 0.000 1.011 234 S CB -0.744 62.472 63.200 0.027 0.000 0.852 234 S HN 0.525 nan 8.310 nan 0.000 0.457 235 T N 2.215 116.736 114.554 -0.054 0.000 2.737 235 T HA 0.095 4.449 4.350 0.007 0.000 0.265 235 T C 1.776 176.450 174.700 -0.042 0.000 1.038 235 T CA 1.474 63.578 62.100 0.007 0.000 1.144 235 T CB -0.408 68.544 68.868 0.140 0.000 0.866 235 T HN 0.415 nan 8.240 nan 0.000 0.434 236 I N 0.936 121.436 120.570 -0.116 0.000 2.226 236 I HA -0.164 4.011 4.170 0.007 0.000 0.245 236 I C 2.656 178.670 176.117 -0.172 0.000 1.100 236 I CA 1.235 62.446 61.300 -0.148 0.000 1.374 236 I CB -0.299 37.595 38.000 -0.178 0.000 1.057 236 I HN 0.147 nan 8.210 nan 0.000 0.413 237 K N 0.749 120.964 120.400 -0.309 0.000 2.103 237 K HA -0.252 4.072 4.320 0.007 0.000 0.207 237 K C 2.076 178.698 176.600 0.038 0.000 1.048 237 K CA 1.583 57.744 56.287 -0.210 0.000 0.930 237 K CB -0.028 32.273 32.500 -0.331 0.000 0.716 237 K HN 0.396 nan 8.250 nan 0.000 0.444 238 Q N -1.406 118.414 119.800 0.034 0.000 2.364 238 Q HA -0.036 4.309 4.340 0.007 0.000 0.207 238 Q C 0.996 177.122 176.000 0.209 0.000 0.970 238 Q CA 0.907 56.782 55.803 0.119 0.000 0.888 238 Q CB 0.336 29.106 28.738 0.053 0.000 0.951 238 Q HN 0.624 nan 8.270 nan 0.000 0.469 239 G N 0.378 109.221 108.800 0.071 0.000 2.176 239 G HA2 -0.230 3.735 3.960 0.007 0.000 0.232 239 G HA3 -0.230 3.735 3.960 0.007 0.000 0.232 239 G C -0.089 174.707 174.900 -0.173 0.000 0.986 239 G CA -0.163 44.784 45.100 -0.255 0.000 0.643 239 G HN 0.178 nan 8.290 nan 0.000 0.522 240 K N -0.364 119.998 120.400 -0.063 0.000 2.106 240 K HA 0.724 5.049 4.320 0.007 0.000 0.246 240 K C 0.066 176.658 176.600 -0.013 0.000 0.987 240 K CA -0.797 55.474 56.287 -0.027 0.000 0.904 240 K CB 1.346 33.852 32.500 0.010 0.000 1.071 240 K HN 0.157 nan 8.250 nan 0.000 0.453 241 I N 1.965 122.538 120.570 0.005 0.000 2.321 241 I HA 0.114 4.289 4.170 0.007 0.000 0.291 241 I C -0.566 175.592 176.117 0.069 0.000 0.998 241 I CA -0.697 60.618 61.300 0.024 0.000 1.227 241 I CB 0.507 38.506 38.000 -0.002 0.000 1.368 241 I HN 0.452 nan 8.210 nan 0.000 0.466 242 Y N 6.465 126.756 120.300 -0.015 0.000 2.335 242 Y HA 0.224 4.779 4.550 0.007 0.000 0.331 242 Y C -0.006 175.902 175.900 0.012 0.000 1.094 242 Y CA -0.357 57.743 58.100 0.001 0.000 1.253 242 Y CB 0.670 39.133 38.460 0.005 0.000 1.203 242 Y HN 0.507 nan 8.280 nan 0.000 0.508 243 E N 6.990 126.802 120.200 -0.645 0.000 2.046 243 E HA 0.188 4.542 4.350 0.007 0.000 0.279 243 E C -0.573 175.567 176.600 -0.767 0.000 0.989 243 E CA -0.783 55.324 56.400 -0.488 0.000 0.798 243 E CB 0.599 30.131 29.700 -0.280 0.000 1.086 243 E HN 0.617 nan 8.360 nan 0.000 0.399 244 R N 3.065 123.343 120.500 -0.370 0.000 2.734 244 R HA 0.175 4.520 4.340 0.007 0.000 0.266 244 R C -2.114 174.143 176.300 -0.072 0.000 1.044 244 R CA -1.245 54.800 56.100 -0.092 0.000 1.128 244 R CB -0.431 29.953 30.300 0.140 0.000 1.010 244 R HN 0.131 nan 8.270 nan 0.000 0.461 245 P HA 0.044 nan 4.420 nan 0.000 0.267 245 P C -0.666 176.656 177.300 0.037 0.000 1.209 245 P CA -0.102 63.015 63.100 0.029 0.000 0.763 245 P CB 0.905 32.648 31.700 0.073 0.000 0.816 246 K N 2.324 122.736 120.400 0.020 0.000 2.211 246 K HA -0.122 4.203 4.320 0.007 0.000 0.203 246 K C 1.501 178.126 176.600 0.041 0.000 1.050 246 K CA 1.348 57.652 56.287 0.029 0.000 0.945 246 K CB -0.203 32.307 32.500 0.018 0.000 0.732 246 K HN 0.518 nan 8.250 nan 0.000 0.451 247 N N 1.184 119.909 118.700 0.040 0.000 2.467 247 N HA -0.081 4.664 4.740 0.007 0.000 0.184 247 N C 0.321 175.862 175.510 0.053 0.000 1.106 247 N CA 0.168 53.244 53.050 0.043 0.000 0.892 247 N CB -0.147 38.362 38.487 0.037 0.000 0.969 247 N HN 0.061 nan 8.380 nan 0.000 0.454 248 L N 1.376 122.636 121.223 0.063 0.000 2.281 248 L HA 0.290 4.635 4.340 0.007 0.000 0.285 248 L C -0.494 176.425 176.870 0.081 0.000 1.074 248 L CA -0.054 54.831 54.840 0.075 0.000 0.817 248 L CB 0.696 42.809 42.059 0.090 0.000 1.168 248 L HN -0.127 nan 8.230 nan 0.000 0.434 249 K N 7.173 127.621 120.400 0.080 0.000 2.423 249 K HA 0.428 4.753 4.320 0.007 0.000 0.234 249 K C -2.355 174.307 176.600 0.102 0.000 1.051 249 K CA -1.577 54.763 56.287 0.087 0.000 1.021 249 K CB 0.579 33.125 32.500 0.076 0.000 1.474 249 K HN 0.491 nan 8.250 nan 0.000 0.474 250 P HA 0.095 nan 4.420 nan 0.000 0.273 250 P C 0.511 177.900 177.300 0.148 0.000 1.250 250 P CA -0.265 62.917 63.100 0.137 0.000 0.793 250 P CB 0.765 32.559 31.700 0.156 0.000 1.011 251 G N -0.033 108.868 108.800 0.168 0.000 2.621 251 G HA2 0.418 4.382 3.960 0.007 0.000 0.271 251 G HA3 0.418 4.382 3.960 0.007 0.000 0.271 251 G C -0.235 174.782 174.900 0.195 0.000 1.236 251 G CA -0.853 44.363 45.100 0.194 0.000 0.958 251 G HN 0.439 nan 8.290 nan 0.000 0.512 252 I N -0.008 120.703 120.570 0.235 0.000 2.371 252 I HA 0.212 4.387 4.170 0.007 0.000 0.290 252 I C -0.362 175.847 176.117 0.153 0.000 1.028 252 I CA -0.299 61.131 61.300 0.217 0.000 1.345 252 I CB 1.461 39.651 38.000 0.317 0.000 1.407 252 I HN 0.140 nan 8.210 nan 0.000 0.501 253 L N 8.667 129.874 121.223 -0.026 0.000 2.305 253 L HA 0.590 4.935 4.340 0.007 0.000 0.284 253 L C -0.819 175.775 176.870 -0.460 0.000 1.013 253 L CA -0.290 54.443 54.840 -0.178 0.000 0.819 253 L CB 1.446 43.464 42.059 -0.069 0.000 1.227 253 L HN 0.292 nan 8.230 nan 0.000 0.417 254 V N 5.858 125.515 119.914 -0.430 0.000 2.448 254 V HA 0.526 4.651 4.120 0.007 0.000 0.295 254 V C -0.477 175.291 176.094 -0.544 0.000 1.025 254 V CA -0.693 61.252 62.300 -0.591 0.000 0.859 254 V CB 1.973 33.575 31.823 -0.368 0.000 0.988 254 V HN 0.499 nan 8.190 nan 0.000 0.431 255 V N 4.353 123.943 119.914 -0.541 0.000 2.384 255 V HA 0.258 4.383 4.120 0.007 0.000 0.287 255 V C 1.175 177.036 176.094 -0.389 0.000 1.020 255 V CA 0.461 62.498 62.300 -0.438 0.000 0.850 255 V CB 1.729 33.397 31.823 -0.258 0.000 0.987 255 V HN 1.073 nan 8.190 nan 0.000 0.436 256 S N 3.298 118.730 115.700 -0.446 0.000 2.377 256 S HA -0.017 4.457 4.470 0.007 0.000 0.223 256 S C 1.038 175.534 174.600 -0.174 0.000 1.030 256 S CA 0.406 58.437 58.200 -0.282 0.000 0.970 256 S CB -0.110 62.950 63.200 -0.234 0.000 0.830 256 S HN 0.577 nan 8.310 nan 0.000 0.473 257 S N 1.983 117.586 115.700 -0.162 0.000 2.537 257 S HA 0.553 5.028 4.470 0.007 0.000 0.286 257 S C 1.357 175.919 174.600 -0.063 0.000 1.299 257 S CA -0.000 58.147 58.200 -0.088 0.000 1.067 257 S CB 1.105 64.258 63.200 -0.078 0.000 0.864 257 S HN 0.667 nan 8.310 nan 0.000 0.494 258 A N 3.855 126.658 122.820 -0.028 0.000 1.840 258 A HA 0.070 4.394 4.320 0.007 0.000 0.214 258 A C 1.417 179.009 177.584 0.014 0.000 1.198 258 A CA 1.354 53.392 52.037 0.001 0.000 0.608 258 A CB -0.766 18.243 19.000 0.015 0.000 0.839 258 A HN 0.786 nan 8.150 nan 0.000 0.443 259 T N -4.146 110.416 114.554 0.013 0.000 2.938 259 T HA 0.757 5.111 4.350 0.007 0.000 0.285 259 T C -0.499 174.210 174.700 0.015 0.000 1.028 259 T CA -0.247 61.866 62.100 0.022 0.000 1.005 259 T CB 1.759 70.646 68.868 0.032 0.000 1.157 259 T HN 1.185 nan 8.240 nan 0.000 0.550 260 A N 0.736 123.571 122.820 0.024 0.000 2.515 260 A HA 0.705 5.030 4.320 0.007 0.000 0.298 260 A C -0.582 177.021 177.584 0.031 0.000 1.059 260 A CA -1.145 50.906 52.037 0.024 0.000 0.698 260 A CB 1.142 20.159 19.000 0.029 0.000 1.289 260 A HN 0.856 nan 8.150 nan 0.000 0.404 261 K N 1.802 122.218 120.400 0.028 0.000 2.380 261 K HA 0.296 4.621 4.320 0.007 0.000 0.267 261 K C -2.226 174.396 176.600 0.036 0.000 0.990 261 K CA -0.951 55.353 56.287 0.029 0.000 0.946 261 K CB 0.143 32.657 32.500 0.023 0.000 0.937 261 K HN 0.483 nan 8.250 nan 0.000 0.491 262 P HA 0.025 nan 4.420 nan 0.000 0.264 262 P C -0.977 176.350 177.300 0.045 0.000 1.229 262 P CA 0.350 63.479 63.100 0.047 0.000 0.780 262 P CB 0.415 32.144 31.700 0.048 0.000 0.808 263 R N 2.967 123.498 120.500 0.052 0.000 2.687 263 R HA 0.448 4.792 4.340 0.007 0.000 0.264 263 R C 0.619 176.956 176.300 0.063 0.000 1.715 263 R CA -0.207 55.922 56.100 0.049 0.000 1.633 263 R CB 0.918 31.241 30.300 0.039 0.000 1.353 263 R HN 0.774 nan 8.270 nan 0.000 0.653 264 G N 1.266 110.112 108.800 0.077 0.000 2.692 264 G HA2 -0.332 3.632 3.960 0.007 0.000 0.248 264 G HA3 -0.332 3.632 3.960 0.007 0.000 0.248 264 G C 0.470 175.447 174.900 0.127 0.000 1.340 264 G CA 0.060 45.223 45.100 0.104 0.000 0.896 264 G HN 0.494 nan 8.290 nan 0.000 0.570 265 I N 0.136 120.805 120.570 0.165 0.000 3.030 265 I HA 0.076 4.251 4.170 0.007 0.000 0.270 265 I C 2.763 178.990 176.117 0.183 0.000 1.211 265 I CA 0.565 61.968 61.300 0.172 0.000 1.479 265 I CB -0.210 37.904 38.000 0.188 0.000 1.105 265 I HN 0.496 nan 8.210 nan 0.000 0.447 266 R N 1.179 121.809 120.500 0.217 0.000 2.117 266 R HA -0.145 4.200 4.340 0.007 0.000 0.243 266 R C -0.614 175.658 176.300 -0.048 0.000 1.143 266 R CA 1.603 57.781 56.100 0.130 0.000 0.968 266 R CB -2.089 28.212 30.300 0.001 0.000 0.863 266 R HN 0.397 nan 8.270 nan 0.000 0.444 267 P HA -0.035 nan 4.420 nan 0.000 0.230 267 P C 1.075 178.345 177.300 -0.049 0.000 1.158 267 P CA 0.776 63.853 63.100 -0.038 0.000 0.769 267 P CB -0.139 31.622 31.700 0.102 0.000 0.807 268 L N -1.566 119.635 121.223 -0.036 0.000 2.362 268 L HA -0.084 4.260 4.340 0.007 0.000 0.219 268 L C 2.131 178.965 176.870 -0.061 0.000 1.134 268 L CA 0.705 55.525 54.840 -0.034 0.000 0.807 268 L CB -0.773 41.273 42.059 -0.022 0.000 0.927 268 L HN 0.020 nan 8.230 nan 0.000 0.447 269 L N -1.200 119.939 121.223 -0.140 0.000 2.131 269 L HA -0.215 4.130 4.340 0.007 0.000 0.210 269 L C 2.422 179.208 176.870 -0.139 0.000 1.092 269 L CA 1.222 55.964 54.840 -0.162 0.000 0.759 269 L CB -0.424 41.484 42.059 -0.251 0.000 0.903 269 L HN 0.145 nan 8.230 nan 0.000 0.435 270 F N -0.305 119.581 119.950 -0.107 0.000 2.146 270 F HA -0.159 4.373 4.527 0.008 0.000 0.298 270 F C 2.750 178.424 175.800 -0.210 0.000 1.096 270 F CA 1.120 58.970 58.000 -0.250 0.000 1.275 270 F CB -0.727 37.866 39.000 -0.677 0.000 1.008 270 F HN -0.021 nan 8.300 nan 0.000 0.480 271 R N 0.425 120.927 120.500 0.003 0.000 2.083 271 R HA -0.175 4.169 4.340 0.007 0.000 0.237 271 R C 1.419 177.767 176.300 0.080 0.000 1.137 271 R CA 2.168 58.278 56.100 0.017 0.000 0.951 271 R CB -0.333 29.962 30.300 -0.008 0.000 0.851 271 R HN 0.165 nan 8.270 nan 0.000 0.434 272 D N -0.384 120.073 120.400 0.095 0.000 2.301 272 D HA 0.013 4.658 4.640 0.007 0.000 0.206 272 D C 1.779 178.205 176.300 0.210 0.000 0.979 272 D CA 0.609 54.700 54.000 0.151 0.000 0.874 272 D CB 0.280 41.198 40.800 0.197 0.000 0.968 272 D HN 0.270 nan 8.370 nan 0.000 0.510 273 L N -0.562 120.781 121.223 0.199 0.000 2.357 273 L HA 0.191 4.535 4.340 0.007 0.000 0.211 273 L C 1.641 178.654 176.870 0.238 0.000 1.075 273 L CA 0.473 55.446 54.840 0.221 0.000 0.830 273 L CB 0.402 42.568 42.059 0.178 0.000 0.996 273 L HN -0.086 nan 8.230 nan 0.000 0.467 274 L N -1.102 120.296 121.223 0.292 0.000 2.966 274 L HA 0.250 4.594 4.340 0.007 0.000 0.262 274 L C -0.159 176.955 176.870 0.407 0.000 1.165 274 L CA -0.069 54.999 54.840 0.381 0.000 0.978 274 L CB 0.152 42.554 42.059 0.571 0.000 1.337 274 L HN 0.262 nan 8.230 nan 0.000 0.563 275 N N 0.909 119.785 118.700 0.293 0.000 2.727 275 N HA -0.249 4.496 4.740 0.007 0.000 0.249 275 N C -0.609 175.100 175.510 0.332 0.000 1.048 275 N CA 0.665 53.858 53.050 0.239 0.000 0.714 275 N CB -1.126 37.466 38.487 0.175 0.000 0.959 275 N HN 0.447 nan 8.380 nan 0.000 0.544 276 F N -2.146 117.875 119.950 0.117 0.000 2.654 276 F HA 0.676 5.208 4.527 0.008 0.000 0.308 276 F C -0.612 175.251 175.800 0.105 0.000 1.108 276 F CA -0.874 57.183 58.000 0.095 0.000 0.957 276 F CB 1.055 40.103 39.000 0.081 0.000 1.309 276 F HN -0.087 nan 8.300 nan 0.000 0.446 277 T N 0.564 115.076 114.554 -0.071 0.000 2.829 277 T HA 0.679 5.033 4.350 0.007 0.000 0.280 277 T C -0.922 173.711 174.700 -0.111 0.000 0.999 277 T CA -0.851 61.157 62.100 -0.154 0.000 0.983 277 T CB 1.443 70.297 68.868 -0.024 0.000 0.968 277 T HN 0.709 nan 8.240 nan 0.000 0.446 278 V N 3.410 123.243 119.914 -0.136 0.000 2.439 278 V HA 0.457 4.582 4.120 0.007 0.000 0.271 278 V C 1.541 177.647 176.094 0.021 0.000 1.040 278 V CA -0.159 62.118 62.300 -0.038 0.000 1.002 278 V CB 0.334 32.151 31.823 -0.011 0.000 1.000 278 V HN 1.200 nan 8.190 nan 0.000 0.477 279 G N 5.663 114.486 108.800 0.039 0.000 2.568 279 G HA2 0.069 4.034 3.960 0.007 0.000 0.231 279 G HA3 0.069 4.034 3.960 0.007 0.000 0.231 279 G C 0.053 174.981 174.900 0.046 0.000 1.261 279 G CA -0.361 44.767 45.100 0.048 0.000 0.855 279 G HN 0.700 nan 8.290 nan 0.000 0.576 280 R N 0.507 121.039 120.500 0.054 0.000 2.295 280 R HA 0.197 4.542 4.340 0.007 0.000 0.324 280 R C -0.583 175.748 176.300 0.052 0.000 0.968 280 R CA -0.967 55.167 56.100 0.056 0.000 0.837 280 R CB 1.676 32.015 30.300 0.066 0.000 1.133 280 R HN 0.358 nan 8.270 nan 0.000 0.450 281 L N 4.874 126.123 121.223 0.044 0.000 2.485 281 L HA 0.067 4.412 4.340 0.007 0.000 0.279 281 L C -0.148 176.745 176.870 0.039 0.000 1.124 281 L CA 0.259 55.121 54.840 0.038 0.000 0.888 281 L CB 0.715 42.793 42.059 0.031 0.000 1.217 281 L HN 0.339 nan 8.230 nan 0.000 0.464 282 V N 5.767 125.706 119.914 0.040 0.000 2.485 282 V HA 0.075 4.200 4.120 0.007 0.000 0.287 282 V C 0.766 176.876 176.094 0.027 0.000 1.022 282 V CA 0.186 62.507 62.300 0.035 0.000 1.067 282 V CB 1.093 32.939 31.823 0.039 0.000 0.967 282 V HN 0.975 nan 8.190 nan 0.000 0.479 283 S N 5.340 121.054 115.700 0.023 0.000 2.481 283 S HA 0.106 4.581 4.470 0.007 0.000 0.282 283 S C 0.918 175.529 174.600 0.018 0.000 1.243 283 S CA -0.207 58.004 58.200 0.019 0.000 1.078 283 S CB 1.039 64.249 63.200 0.017 0.000 0.916 283 S HN 0.640 nan 8.310 nan 0.000 0.495 284 V N 5.678 125.603 119.914 0.018 0.000 2.216 284 V HA -0.026 4.099 4.120 0.007 0.000 0.243 284 V C 1.691 177.796 176.094 0.018 0.000 1.044 284 V CA 1.663 63.974 62.300 0.019 0.000 0.995 284 V CB -1.294 30.540 31.823 0.019 0.000 0.633 284 V HN 1.011 nan 8.190 nan 0.000 0.446 285 A N 1.329 124.158 122.820 0.015 0.000 2.522 285 A HA 0.375 4.700 4.320 0.007 0.000 0.256 285 A C 0.322 177.913 177.584 0.012 0.000 1.086 285 A CA 0.326 52.371 52.037 0.013 0.000 0.763 285 A CB -0.313 18.692 19.000 0.009 0.000 1.024 285 A HN 0.586 nan 8.150 nan 0.000 0.502 286 R N 1.930 122.440 120.500 0.017 0.000 2.628 286 R HA 0.443 4.788 4.340 0.007 0.000 0.288 286 R C -0.941 175.367 176.300 0.013 0.000 0.980 286 R CA -0.741 55.369 56.100 0.017 0.000 0.891 286 R CB 1.599 31.922 30.300 0.037 0.000 1.188 286 R HN 0.670 nan 8.270 nan 0.000 0.450 287 N N 3.426 122.123 118.700 -0.006 0.000 2.750 287 N HA 0.312 5.057 4.740 0.007 0.000 0.253 287 N C -1.526 173.958 175.510 -0.043 0.000 1.408 287 N CA -0.237 52.804 53.050 -0.015 0.000 0.780 287 N CB 0.485 38.960 38.487 -0.020 0.000 1.191 287 N HN 0.549 nan 8.380 nan 0.000 0.511 288 I N 0.421 120.958 120.570 -0.054 0.000 2.530 288 I HA 0.372 4.547 4.170 0.007 0.000 0.297 288 I C 0.018 176.033 176.117 -0.170 0.000 1.011 288 I CA -0.721 60.484 61.300 -0.158 0.000 1.107 288 I CB 2.314 40.147 38.000 -0.278 0.000 1.285 288 I HN 0.080 nan 8.210 nan 0.000 0.436 289 T N 3.894 118.350 114.554 -0.162 0.000 2.758 289 T HA 0.361 4.715 4.350 0.007 0.000 0.285 289 T C -0.476 174.169 174.700 -0.092 0.000 0.981 289 T CA -0.470 61.587 62.100 -0.070 0.000 0.965 289 T CB 0.122 68.985 68.868 -0.008 0.000 0.927 289 T HN 0.335 nan 8.240 nan 0.000 0.448 290 H N 2.363 121.522 119.070 0.149 0.000 2.552 290 H HA 0.506 5.066 4.556 0.007 0.000 0.311 290 H C -0.504 174.930 175.328 0.177 0.000 1.071 290 H CA -0.387 55.792 56.048 0.219 0.000 1.307 290 H CB 1.256 31.164 29.762 0.243 0.000 1.416 290 H HN 0.264 nan 8.280 nan 0.000 0.464 291 V N 4.184 124.285 119.914 0.312 0.000 2.656 291 V HA 0.306 4.431 4.120 0.007 0.000 0.307 291 V C 0.302 176.496 176.094 0.168 0.000 1.051 291 V CA -0.986 61.437 62.300 0.205 0.000 0.893 291 V CB 2.578 34.523 31.823 0.203 0.000 0.999 291 V HN 0.647 nan 8.190 nan 0.000 0.426 292 R N 4.476 124.983 120.500 0.013 0.000 2.338 292 R HA 0.539 4.883 4.340 0.007 0.000 0.317 292 R C -1.500 174.645 176.300 -0.258 0.000 0.968 292 R CA -0.605 55.380 56.100 -0.193 0.000 0.849 292 R CB 1.356 31.328 30.300 -0.546 0.000 1.128 292 R HN 0.593 nan 8.270 nan 0.000 0.448 293 I N 3.285 123.621 120.570 -0.390 0.000 2.321 293 I HA 0.067 4.242 4.170 0.007 0.000 0.291 293 I C 1.041 176.944 176.117 -0.357 0.000 0.998 293 I CA -0.162 60.871 61.300 -0.444 0.000 1.227 293 I CB 1.456 38.897 38.000 -0.931 0.000 1.368 293 I HN 0.566 nan 8.210 nan 0.000 0.466 294 S N 5.302 120.851 115.700 -0.252 0.000 2.994 294 S HA 0.285 4.759 4.470 0.007 0.000 0.247 294 S C 0.270 174.794 174.600 -0.128 0.000 1.323 294 S CA -0.049 58.026 58.200 -0.209 0.000 1.246 294 S CB -0.623 62.472 63.200 -0.175 0.000 0.994 294 S HN 0.843 nan 8.310 nan 0.000 0.484 295 S N 0.782 116.415 115.700 -0.111 0.000 2.683 295 S HA 0.514 4.988 4.470 0.007 0.000 0.269 295 S C -1.004 173.579 174.600 -0.028 0.000 1.165 295 S CA -1.071 57.097 58.200 -0.053 0.000 0.840 295 S CB 0.832 64.028 63.200 -0.007 0.000 1.169 295 S HN 0.294 nan 8.310 nan 0.000 0.490 296 R N 1.191 121.633 120.500 -0.097 0.000 2.903 296 R HA 0.341 4.685 4.340 0.007 0.000 0.363 296 R C -0.253 176.012 176.300 -0.058 0.000 1.161 296 R CA -0.219 55.672 56.100 -0.349 0.000 1.109 296 R CB 0.734 30.734 30.300 -0.501 0.000 1.399 296 R HN 0.658 nan 8.270 nan 0.000 0.587 297 S N 0.851 116.630 115.700 0.133 0.000 2.455 297 S HA 0.127 4.602 4.470 0.007 0.000 0.278 297 S C 1.162 175.855 174.600 0.155 0.000 1.216 297 S CA -0.231 58.051 58.200 0.136 0.000 1.055 297 S CB 0.634 63.909 63.200 0.125 0.000 0.939 297 S HN 0.300 nan 8.310 nan 0.000 0.494 298 K N 3.293 123.689 120.400 -0.006 0.000 2.283 298 K HA -0.091 4.233 4.320 0.007 0.000 0.202 298 K C 1.455 177.930 176.600 -0.208 0.000 1.048 298 K CA 1.289 57.399 56.287 -0.295 0.000 0.948 298 K CB 0.065 32.043 32.500 -0.871 0.000 0.742 298 K HN 0.585 nan 8.250 nan 0.000 0.458 299 E N 0.971 121.123 120.200 -0.079 0.000 2.072 299 E HA -0.152 4.202 4.350 0.007 0.000 0.191 299 E C 1.756 178.349 176.600 -0.013 0.000 0.985 299 E CA 1.131 57.516 56.400 -0.025 0.000 0.801 299 E CB 0.036 29.750 29.700 0.023 0.000 0.750 299 E HN 0.020 nan 8.360 nan 0.000 0.452 300 K N 0.234 120.663 120.400 0.049 0.000 2.097 300 K HA -0.081 4.244 4.320 0.007 0.000 0.206 300 K C 1.857 178.497 176.600 0.066 0.000 1.049 300 K CA 0.511 56.854 56.287 0.093 0.000 0.933 300 K CB -0.273 32.371 32.500 0.241 0.000 0.717 300 K HN 0.062 nan 8.250 nan 0.000 0.442 301 L N -0.084 121.157 121.223 0.031 0.000 2.017 301 L HA -0.127 4.218 4.340 0.007 0.000 0.208 301 L C 1.822 178.523 176.870 -0.282 0.000 1.073 301 L CA 1.513 56.256 54.840 -0.162 0.000 0.745 301 L CB -0.514 41.277 42.059 -0.446 0.000 0.894 301 L HN -0.032 nan 8.230 nan 0.000 0.432 302 V N 1.058 120.821 119.914 -0.251 0.000 2.332 302 V HA -0.315 3.809 4.120 0.007 0.000 0.248 302 V C 2.634 178.650 176.094 -0.130 0.000 1.055 302 V CA 2.117 64.293 62.300 -0.208 0.000 1.038 302 V CB -0.997 30.775 31.823 -0.085 0.000 0.651 302 V HN 0.747 nan 8.190 nan 0.000 0.450 303 E N 0.022 120.139 120.200 -0.137 0.000 2.268 303 E HA -0.167 4.188 4.350 0.007 0.000 0.195 303 E C 2.132 178.518 176.600 -0.357 0.000 0.995 303 E CA 1.181 57.481 56.400 -0.166 0.000 0.836 303 E CB -0.303 29.329 29.700 -0.113 0.000 0.763 303 E HN 0.553 nan 8.360 nan 0.000 0.491 304 L N 0.645 121.548 121.223 -0.533 0.000 2.095 304 L HA -0.056 4.288 4.340 0.007 0.000 0.204 304 L C 2.606 178.900 176.870 -0.960 0.000 1.080 304 L CA 0.629 54.847 54.840 -1.037 0.000 0.759 304 L CB -0.292 41.079 42.059 -1.146 0.000 0.914 304 L HN 0.169 nan 8.230 nan 0.000 0.439 305 L N -0.380 120.516 121.223 -0.545 0.000 2.131 305 L HA -0.201 4.143 4.340 0.007 0.000 0.210 305 L C 2.347 179.177 176.870 -0.067 0.000 1.092 305 L CA 1.199 55.841 54.840 -0.330 0.000 0.759 305 L CB -0.480 41.244 42.059 -0.557 0.000 0.903 305 L HN 0.317 nan 8.230 nan 0.000 0.435 306 E N 0.399 120.579 120.200 -0.034 0.000 2.150 306 E HA -0.198 4.156 4.350 0.007 0.000 0.193 306 E C 2.041 178.643 176.600 0.004 0.000 0.985 306 E CA 1.416 57.855 56.400 0.065 0.000 0.814 306 E CB 0.024 29.756 29.700 0.053 0.000 0.752 306 E HN 0.678 nan 8.360 nan 0.000 0.466 307 I N -3.171 117.343 120.570 -0.094 0.000 3.081 307 I HA 0.030 4.205 4.170 0.007 0.000 0.274 307 I C 1.612 177.797 176.117 0.113 0.000 1.178 307 I CA 0.308 61.606 61.300 -0.002 0.000 1.460 307 I CB -0.050 37.948 38.000 -0.003 0.000 1.137 307 I HN -0.151 nan 8.210 nan 0.000 0.443 308 F N 1.518 121.318 119.950 -0.250 0.000 2.163 308 F HA 0.113 4.644 4.527 0.008 0.000 0.297 308 F C 2.324 178.023 175.800 -0.168 0.000 1.094 308 F CA 1.023 58.717 58.000 -0.510 0.000 1.290 308 F CB -0.925 37.523 39.000 -0.920 0.000 1.017 308 F HN 0.204 nan 8.300 nan 0.000 0.483 309 R N 0.010 120.587 120.500 0.128 0.000 1.247 309 R HA -0.281 4.064 4.340 0.007 0.000 0.031 309 R C -0.119 176.279 176.300 0.164 0.000 0.958 309 R CA 2.188 58.375 56.100 0.145 0.000 1.979 309 R CB -1.772 28.604 30.300 0.126 0.000 0.185 309 R HN 0.493 nan 8.270 nan 0.000 0.728 310 D N -1.779 118.735 120.400 0.189 0.000 2.579 310 D HA 0.375 5.019 4.640 0.007 0.000 0.257 310 D C 0.402 176.844 176.300 0.237 0.000 1.176 310 D CA 0.412 54.518 54.000 0.178 0.000 0.914 310 D CB 1.310 42.165 40.800 0.092 0.000 1.431 310 D HN 0.688 nan 8.370 nan 0.000 0.454 311 G N 0.303 109.208 108.800 0.175 0.000 2.198 311 G HA2 -0.187 3.778 3.960 0.007 0.000 0.257 311 G HA3 -0.187 3.778 3.960 0.007 0.000 0.257 311 G C -0.096 175.047 174.900 0.405 0.000 1.042 311 G CA 0.466 45.678 45.100 0.186 0.000 0.791 311 G HN 0.551 nan 8.290 nan 0.000 0.502 312 I N -0.315 120.524 120.570 0.448 0.000 2.359 312 I HA 0.577 4.752 4.170 0.007 0.000 0.294 312 I C 0.050 176.234 176.117 0.112 0.000 0.987 312 I CA -1.117 60.369 61.300 0.310 0.000 1.225 312 I CB 1.667 39.807 38.000 0.233 0.000 1.366 312 I HN 0.047 nan 8.210 nan 0.000 0.466 313 L N 8.073 129.300 121.223 0.006 0.000 2.305 313 L HA 0.581 4.925 4.340 0.007 0.000 0.284 313 L C -0.668 176.045 176.870 -0.263 0.000 1.013 313 L CA -0.114 54.573 54.840 -0.254 0.000 0.819 313 L CB 1.068 43.003 42.059 -0.208 0.000 1.227 313 L HN 0.411 nan 8.230 nan 0.000 0.417 314 I N 4.859 125.214 120.570 -0.358 0.000 2.378 314 I HA 0.324 4.498 4.170 0.007 0.000 0.291 314 I C -1.030 174.837 176.117 -0.418 0.000 0.992 314 I CA -0.420 60.726 61.300 -0.257 0.000 1.154 314 I CB 1.292 39.190 38.000 -0.171 0.000 1.315 314 I HN 0.403 nan 8.210 nan 0.000 0.448 315 F N 4.884 124.789 119.950 -0.076 0.000 2.388 315 F HA 0.585 5.117 4.527 0.008 0.000 0.358 315 F C 0.616 176.510 175.800 0.157 0.000 1.122 315 F CA -0.444 57.561 58.000 0.008 0.000 1.056 315 F CB 1.489 40.435 39.000 -0.091 0.000 1.155 315 F HN 0.421 nan 8.300 nan 0.000 0.461 316 A N 3.445 126.447 122.820 0.303 0.000 2.295 316 A HA 0.405 4.729 4.320 0.007 0.000 0.318 316 A C 0.865 178.614 177.584 0.276 0.000 1.134 316 A CA -0.457 51.751 52.037 0.285 0.000 0.827 316 A CB 0.903 19.987 19.000 0.141 0.000 1.136 316 A HN 0.882 nan 8.150 nan 0.000 0.493 317 Q N -0.224 119.722 119.800 0.243 0.000 2.123 317 Q HA -0.005 4.339 4.340 0.007 0.000 0.199 317 Q C 0.564 176.640 176.000 0.127 0.000 0.966 317 Q CA 1.629 57.543 55.803 0.184 0.000 0.845 317 Q CB -0.063 28.764 28.738 0.148 0.000 0.907 317 Q HN 0.919 nan 8.270 nan 0.000 0.439 318 T N -3.897 110.706 114.554 0.081 0.000 2.906 318 T HA 0.254 4.608 4.350 0.007 0.000 0.295 318 T C 0.373 175.011 174.700 -0.102 0.000 1.075 318 T CA -0.913 61.197 62.100 0.016 0.000 1.005 318 T CB 2.078 70.947 68.868 0.002 0.000 1.136 318 T HN 0.045 nan 8.240 nan 0.000 0.498 319 E N 0.143 120.227 120.200 -0.193 0.000 2.204 319 E HA -0.172 4.182 4.350 0.007 0.000 0.195 319 E C 1.353 177.638 176.600 -0.525 0.000 0.990 319 E CA 1.317 57.424 56.400 -0.489 0.000 0.821 319 E CB 0.080 29.498 29.700 -0.469 0.000 0.750 319 E HN 0.764 nan 8.360 nan 0.000 0.477 320 E N 0.628 120.664 120.200 -0.273 0.000 2.047 320 E HA -0.167 4.188 4.350 0.007 0.000 0.191 320 E C 1.862 178.372 176.600 -0.149 0.000 0.987 320 E CA 1.254 57.542 56.400 -0.187 0.000 0.799 320 E CB -0.059 29.585 29.700 -0.093 0.000 0.752 320 E HN 0.288 nan 8.360 nan 0.000 0.449 321 E N 0.056 120.198 120.200 -0.097 0.000 2.152 321 E HA -0.070 4.284 4.350 0.007 0.000 0.192 321 E C 2.178 178.729 176.600 -0.083 0.000 0.983 321 E CA 0.764 57.154 56.400 -0.017 0.000 0.818 321 E CB -0.166 29.598 29.700 0.106 0.000 0.758 321 E HN 0.366 nan 8.360 nan 0.000 0.467 322 G N 1.613 110.291 108.800 -0.204 0.000 2.418 322 G HA2 -0.268 3.697 3.960 0.007 0.000 0.217 322 G HA3 -0.268 3.697 3.960 0.007 0.000 0.217 322 G C 1.498 176.293 174.900 -0.176 0.000 1.158 322 G CA 0.591 45.534 45.100 -0.261 0.000 0.771 322 G HN 0.102 nan 8.290 nan 0.000 0.545 323 K N 0.051 120.239 120.400 -0.354 0.000 2.097 323 K HA -0.018 4.307 4.320 0.007 0.000 0.205 323 K C 2.346 179.022 176.600 0.127 0.000 1.050 323 K CA 1.060 57.342 56.287 -0.010 0.000 0.938 323 K CB -0.118 32.298 32.500 -0.140 0.000 0.718 323 K HN 0.399 nan 8.250 nan 0.000 0.442 324 E N 0.714 120.925 120.200 0.018 0.000 2.058 324 E HA -0.225 4.130 4.350 0.007 0.000 0.194 324 E C 1.955 178.569 176.600 0.023 0.000 0.997 324 E CA 0.982 57.400 56.400 0.030 0.000 0.801 324 E CB 0.065 29.764 29.700 -0.002 0.000 0.746 324 E HN 0.070 nan 8.360 nan 0.000 0.450 325 L N 0.274 121.458 121.223 -0.065 0.000 2.056 325 L HA -0.163 4.181 4.340 0.007 0.000 0.207 325 L C 2.232 179.105 176.870 0.005 0.000 1.078 325 L CA 1.694 56.420 54.840 -0.189 0.000 0.749 325 L CB -0.895 40.916 42.059 -0.413 0.000 0.901 325 L HN 0.270 nan 8.230 nan 0.000 0.433 326 Y N 0.515 120.835 120.300 0.034 0.000 2.128 326 Y HA -0.273 4.282 4.550 0.008 0.000 0.284 326 Y C 2.455 178.414 175.900 0.098 0.000 1.154 326 Y CA 2.146 60.306 58.100 0.100 0.000 1.149 326 Y CB -0.118 38.496 38.460 0.257 0.000 0.976 326 Y HN 0.337 nan 8.280 nan 0.000 0.505 327 E N -1.205 119.090 120.200 0.158 0.000 2.038 327 E HA -0.312 4.043 4.350 0.007 0.000 0.195 327 E C 2.001 178.640 176.600 0.065 0.000 1.000 327 E CA 1.714 58.165 56.400 0.085 0.000 0.803 327 E CB -0.564 29.221 29.700 0.141 0.000 0.750 327 E HN 0.634 nan 8.360 nan 0.000 0.448 328 Y N 1.232 121.523 120.300 -0.014 0.000 2.145 328 Y HA -0.200 4.354 4.550 0.007 0.000 0.286 328 Y C 1.998 177.938 175.900 0.068 0.000 1.145 328 Y CA 1.412 59.526 58.100 0.023 0.000 1.148 328 Y CB -0.081 38.325 38.460 -0.091 0.000 0.981 328 Y HN -0.039 nan 8.280 nan 0.000 0.507 329 L N -0.205 121.078 121.223 0.100 0.000 2.056 329 L HA -0.214 4.131 4.340 0.007 0.000 0.207 329 L C 2.437 179.364 176.870 0.095 0.000 1.078 329 L CA 1.637 56.520 54.840 0.072 0.000 0.749 329 L CB -0.550 41.464 42.059 -0.076 0.000 0.901 329 L HN 0.080 nan 8.230 nan 0.000 0.433 330 K N 0.310 120.641 120.400 -0.114 0.000 2.103 330 K HA -0.206 4.119 4.320 0.007 0.000 0.207 330 K C 2.233 178.783 176.600 -0.083 0.000 1.048 330 K CA 1.276 57.464 56.287 -0.165 0.000 0.930 330 K CB -0.110 32.182 32.500 -0.347 0.000 0.716 330 K HN 0.034 nan 8.250 nan 0.000 0.444 331 R N -1.048 119.419 120.500 -0.055 0.000 2.081 331 R HA -0.070 4.274 4.340 0.007 0.000 0.235 331 R C 0.987 177.170 176.300 -0.195 0.000 1.131 331 R CA 1.422 57.458 56.100 -0.108 0.000 0.960 331 R CB -0.144 30.105 30.300 -0.084 0.000 0.856 331 R HN 0.126 nan 8.270 nan 0.000 0.436 332 F N 1.737 121.573 119.950 -0.189 0.000 2.725 332 F HA 0.132 4.663 4.527 0.008 0.000 0.303 332 F C 0.449 176.116 175.800 -0.221 0.000 1.167 332 F CA 0.283 58.193 58.000 -0.150 0.000 1.403 332 F CB 0.374 39.359 39.000 -0.025 0.000 1.077 332 F HN -0.077 nan 8.300 nan 0.000 0.537 333 K N -1.219 119.123 120.400 -0.096 0.000 3.130 333 K HA -0.261 4.064 4.320 0.007 0.000 0.282 333 K C -0.246 176.239 176.600 -0.191 0.000 1.145 333 K CA 0.478 56.668 56.287 -0.162 0.000 0.831 333 K CB -2.665 29.712 32.500 -0.204 0.000 1.226 333 K HN 0.246 nan 8.250 nan 0.000 0.478 334 F N 1.416 121.340 119.950 -0.042 0.000 2.459 334 F HA 0.086 4.617 4.527 0.008 0.000 0.346 334 F C 1.618 177.388 175.800 -0.051 0.000 1.128 334 F CA -0.411 57.566 58.000 -0.038 0.000 1.268 334 F CB 0.307 39.284 39.000 -0.038 0.000 1.161 334 F HN -0.085 nan 8.300 nan 0.000 0.583 335 N N 2.990 121.786 118.700 0.159 0.000 2.895 335 N HA 0.138 4.882 4.740 0.007 0.000 0.277 335 N C -1.205 174.371 175.510 0.110 0.000 1.185 335 N CA -0.092 53.013 53.050 0.091 0.000 1.106 335 N CB -0.196 38.334 38.487 0.071 0.000 1.422 335 N HN 0.385 nan 8.380 nan 0.000 0.521 336 V N -0.250 119.712 119.914 0.080 0.000 2.547 336 V HA 1.000 5.124 4.120 0.007 0.000 0.299 336 V C 0.673 176.862 176.094 0.157 0.000 1.040 336 V CA -0.848 61.506 62.300 0.089 0.000 0.913 336 V CB 1.433 33.274 31.823 0.030 0.000 0.992 336 V HN 0.299 nan 8.190 nan 0.000 0.449 337 G N 2.596 111.473 108.800 0.129 0.000 2.533 337 G HA2 0.708 4.673 3.960 0.007 0.000 0.304 337 G HA3 0.708 4.673 3.960 0.007 0.000 0.304 337 G C -1.078 173.727 174.900 -0.158 0.000 1.263 337 G CA -0.477 44.647 45.100 0.039 0.000 0.964 337 G HN 1.106 nan 8.290 nan 0.000 0.479 338 E N -1.284 118.623 120.200 -0.488 0.000 2.359 338 E HA 0.469 4.823 4.350 0.007 0.000 0.266 338 E C 0.051 176.197 176.600 -0.757 0.000 0.920 338 E CA -0.437 55.376 56.400 -0.979 0.000 0.788 338 E CB 1.433 29.906 29.700 -2.045 0.000 1.279 338 E HN 0.484 nan 8.360 nan 0.000 0.438 339 T N -2.491 111.657 114.554 -0.677 0.000 3.001 339 T HA 0.089 4.444 4.350 0.007 0.000 0.251 339 T C 1.411 176.021 174.700 -0.150 0.000 1.040 339 T CA 0.289 62.265 62.100 -0.207 0.000 0.985 339 T CB -0.616 68.305 68.868 0.090 0.000 1.011 339 T HN 0.604 nan 8.240 nan 0.000 0.509 340 W N 1.845 123.050 121.300 -0.159 0.000 2.381 340 W HA 0.228 4.892 4.660 0.007 0.000 0.301 340 W C 2.405 178.839 176.519 -0.141 0.000 1.205 340 W CA 0.818 58.033 57.345 -0.216 0.000 1.285 340 W CB -0.852 28.439 29.460 -0.281 0.000 1.133 340 W HN 0.215 nan 8.180 nan 0.000 0.521 341 S N -0.313 115.238 115.700 -0.249 0.000 2.384 341 S HA 0.031 4.506 4.470 0.007 0.000 0.217 341 S C 0.742 175.280 174.600 -0.103 0.000 1.041 341 S CA 0.530 58.661 58.200 -0.116 0.000 0.948 341 S CB -0.345 62.773 63.200 -0.137 0.000 0.872 341 S HN 0.129 nan 8.310 nan 0.000 0.512 342 E N 1.096 121.191 120.200 -0.175 0.000 2.751 342 E HA 0.211 4.565 4.350 0.007 0.000 0.219 342 E C -0.365 176.191 176.600 -0.074 0.000 1.060 342 E CA -0.293 56.051 56.400 -0.093 0.000 0.893 342 E CB 0.773 30.412 29.700 -0.101 0.000 1.300 342 E HN 0.520 nan 8.360 nan 0.000 0.433 343 F N 2.715 122.586 119.950 -0.132 0.000 2.084 343 F HA -0.144 4.387 4.527 0.008 0.000 0.296 343 F C 2.187 177.967 175.800 -0.033 0.000 1.111 343 F CA 1.861 59.792 58.000 -0.116 0.000 1.224 343 F CB 0.271 39.187 39.000 -0.141 0.000 0.991 343 F HN 0.372 nan 8.300 nan 0.000 0.471 344 E N 0.414 120.545 120.200 -0.116 0.000 2.048 344 E HA -0.304 4.051 4.350 0.007 0.000 0.202 344 E C 2.197 178.704 176.600 -0.155 0.000 1.021 344 E CA 2.168 58.480 56.400 -0.146 0.000 0.825 344 E CB -0.133 29.568 29.700 0.001 0.000 0.756 344 E HN 0.461 nan 8.360 nan 0.000 0.454 345 K N -0.079 120.261 120.400 -0.101 0.000 2.025 345 K HA -0.071 4.254 4.320 0.007 0.000 0.207 345 K C 2.073 178.624 176.600 -0.083 0.000 1.049 345 K CA 1.270 57.513 56.287 -0.074 0.000 0.933 345 K CB -0.085 32.384 32.500 -0.051 0.000 0.714 345 K HN 0.124 nan 8.250 nan 0.000 0.438 346 N N 0.387 119.020 118.700 -0.110 0.000 2.270 346 N HA -0.120 4.624 4.740 0.007 0.000 0.181 346 N C 1.597 177.087 175.510 -0.033 0.000 1.016 346 N CA 0.898 53.899 53.050 -0.082 0.000 0.870 346 N CB -0.155 38.252 38.487 -0.134 0.000 0.979 346 N HN 0.069 nan 8.380 nan 0.000 0.431 347 F N 2.346 122.086 119.950 -0.350 0.000 2.325 347 F HA -0.013 4.519 4.527 0.007 0.000 0.299 347 F C 2.079 177.786 175.800 -0.155 0.000 1.090 347 F CA 0.951 58.747 58.000 -0.340 0.000 1.392 347 F CB 0.262 38.721 39.000 -0.902 0.000 1.053 347 F HN -0.093 nan 8.300 nan 0.000 0.521 348 E N -0.106 120.041 120.200 -0.088 0.000 2.086 348 E HA -0.124 4.230 4.350 0.007 0.000 0.190 348 E C 1.740 178.290 176.600 -0.083 0.000 0.975 348 E CA 1.182 57.523 56.400 -0.098 0.000 0.813 348 E CB -0.494 29.172 29.700 -0.057 0.000 0.768 348 E HN 0.412 nan 8.360 nan 0.000 0.457 349 D N 0.247 120.621 120.400 -0.044 0.000 2.144 349 D HA -0.116 4.529 4.640 0.007 0.000 0.200 349 D C 1.566 177.861 176.300 -0.008 0.000 0.978 349 D CA 0.583 54.568 54.000 -0.024 0.000 0.833 349 D CB -0.158 40.640 40.800 -0.003 0.000 0.961 349 D HN 0.047 nan 8.370 nan 0.000 0.470 350 F N 1.650 121.521 119.950 -0.133 0.000 2.060 350 F HA -0.090 4.442 4.527 0.007 0.000 0.295 350 F C 2.121 177.823 175.800 -0.164 0.000 1.120 350 F CA 1.374 59.293 58.000 -0.135 0.000 1.205 350 F CB -0.230 38.684 39.000 -0.143 0.000 0.986 350 F HN -0.267 nan 8.300 nan 0.000 0.470 351 K N -0.054 120.182 120.400 -0.273 0.000 2.160 351 K HA -0.143 4.182 4.320 0.007 0.000 0.206 351 K C 1.468 177.901 176.600 -0.277 0.000 1.047 351 K CA 1.826 57.908 56.287 -0.342 0.000 0.930 351 K CB -0.210 32.092 32.500 -0.330 0.000 0.720 351 K HN 0.307 nan 8.250 nan 0.000 0.450 352 V N -0.378 119.411 119.914 -0.208 0.000 3.647 352 V HA 0.156 4.281 4.120 0.007 0.000 0.279 352 V C 1.157 177.159 176.094 -0.154 0.000 1.314 352 V CA 0.673 62.882 62.300 -0.152 0.000 1.125 352 V CB 0.328 32.091 31.823 -0.100 0.000 0.907 352 V HN 0.626 nan 8.190 nan 0.000 0.434 353 G N 0.621 109.296 108.800 -0.208 0.000 2.157 353 G HA2 -0.266 3.699 3.960 0.007 0.000 0.248 353 G HA3 -0.266 3.699 3.960 0.007 0.000 0.248 353 G C 0.964 175.805 174.900 -0.098 0.000 0.979 353 G CA 0.547 45.539 45.100 -0.181 0.000 0.650 353 G HN 0.397 nan 8.290 nan 0.000 0.529 354 K N -0.261 120.096 120.400 -0.072 0.000 2.057 354 K HA 0.070 4.395 4.320 0.007 0.000 0.206 354 K C 1.535 178.135 176.600 0.000 0.000 1.050 354 K CA 1.484 57.752 56.287 -0.032 0.000 0.935 354 K CB -0.057 32.427 32.500 -0.027 0.000 0.715 354 K HN 0.810 nan 8.250 nan 0.000 0.439 355 I N -1.261 119.327 120.570 0.030 0.000 2.412 355 I HA 0.224 4.398 4.170 0.007 0.000 0.296 355 I C 0.399 176.604 176.117 0.146 0.000 0.987 355 I CA -0.703 60.654 61.300 0.096 0.000 1.180 355 I CB 1.438 39.512 38.000 0.124 0.000 1.340 355 I HN -0.220 nan 8.210 nan 0.000 0.455 356 N N 4.746 123.536 118.700 0.151 0.000 2.333 356 N HA 0.234 4.979 4.740 0.007 0.000 0.178 356 N C 0.008 175.694 175.510 0.294 0.000 1.018 356 N CA 1.075 54.229 53.050 0.173 0.000 0.882 356 N CB 0.011 38.588 38.487 0.150 0.000 0.984 356 N HN 0.602 nan 8.380 nan 0.000 0.434 357 I N 0.617 121.332 120.570 0.242 0.000 2.545 357 I HA 0.282 4.456 4.170 0.007 0.000 0.292 357 I C -1.167 174.951 176.117 0.003 0.000 1.040 357 I CA -0.817 60.563 61.300 0.134 0.000 1.068 357 I CB 2.707 40.726 38.000 0.031 0.000 1.251 357 I HN -0.210 nan 8.210 nan 0.000 0.424 358 L N 7.454 128.516 121.223 -0.269 0.000 2.349 358 L HA 0.628 4.972 4.340 0.007 0.000 0.278 358 L C -0.931 175.730 176.870 -0.349 0.000 0.996 358 L CA -0.129 54.461 54.840 -0.417 0.000 0.825 358 L CB 1.289 42.805 42.059 -0.905 0.000 1.243 358 L HN 0.407 nan 8.230 nan 0.000 0.412 359 I N 4.487 124.917 120.570 -0.233 0.000 2.359 359 I HA 0.708 4.883 4.170 0.007 0.000 0.294 359 I C 0.652 176.708 176.117 -0.102 0.000 0.987 359 I CA -0.197 61.017 61.300 -0.143 0.000 1.225 359 I CB 1.570 39.611 38.000 0.069 0.000 1.366 359 I HN 0.710 nan 8.210 nan 0.000 0.466 360 G N 4.532 113.268 108.800 -0.107 0.000 2.658 360 G HA2 0.673 4.637 3.960 0.007 0.000 0.292 360 G HA3 0.673 4.637 3.960 0.007 0.000 0.292 360 G C -1.421 173.599 174.900 0.200 0.000 1.320 360 G CA -0.545 44.574 45.100 0.032 0.000 0.933 360 G HN 0.302 nan 8.290 nan 0.000 0.476 361 V N 0.913 121.004 119.914 0.296 0.000 2.370 361 V HA 0.186 4.310 4.120 0.007 0.000 0.283 361 V C 1.303 177.648 176.094 0.419 0.000 1.023 361 V CA -0.290 62.189 62.300 0.300 0.000 0.857 361 V CB 1.271 33.197 31.823 0.172 0.000 0.985 361 V HN 0.949 nan 8.190 nan 0.000 0.443 362 Q N 3.319 123.363 119.800 0.408 0.000 2.290 362 Q HA -0.237 4.107 4.340 0.007 0.000 0.211 362 Q C 1.583 177.659 176.000 0.127 0.000 0.991 362 Q CA 2.058 58.040 55.803 0.297 0.000 0.893 362 Q CB -0.021 28.867 28.738 0.249 0.000 0.913 362 Q HN 0.951 nan 8.270 nan 0.000 0.428 363 A N -1.306 121.593 122.820 0.132 0.000 2.610 363 A HA 0.176 4.501 4.320 0.007 0.000 0.286 363 A C -0.420 176.985 177.584 -0.299 0.000 1.306 363 A CA -0.292 51.687 52.037 -0.097 0.000 0.942 363 A CB 0.184 19.126 19.000 -0.096 0.000 1.112 363 A HN 0.329 nan 8.150 nan 0.000 0.527 364 Y N -1.657 118.604 120.300 -0.066 0.000 2.696 364 Y HA 0.376 4.930 4.550 0.008 0.000 0.255 364 Y C -0.390 175.564 175.900 0.091 0.000 1.103 364 Y CA -1.215 56.885 58.100 -0.000 0.000 1.126 364 Y CB -0.561 37.936 38.460 0.062 0.000 1.197 364 Y HN 0.359 nan 8.280 nan 0.000 0.574 373 D N 1.844 122.383 120.400 0.233 0.000 2.652 373 D HA 0.199 4.844 4.640 0.007 0.000 0.261 373 D C 0.720 177.078 176.300 0.097 0.000 1.024 373 D CA 0.712 54.803 54.000 0.153 0.000 0.958 373 D CB 0.444 41.324 40.800 0.134 0.000 1.113 373 D HN 0.498 nan 8.370 nan 0.000 0.471 374 L N 2.667 123.925 121.223 0.059 0.000 2.559 374 L HA 0.066 4.411 4.340 0.007 0.000 0.274 374 L C -1.742 175.138 176.870 0.017 0.000 1.205 374 L CA -0.236 54.613 54.840 0.015 0.000 0.907 374 L CB -0.488 41.550 42.059 -0.035 0.000 1.153 374 L HN -0.047 nan 8.230 nan 0.000 0.490 375 P HA -0.009 nan 4.420 nan 0.000 0.245 375 P C 0.883 178.153 177.300 -0.050 0.000 1.203 375 P CA 0.304 63.394 63.100 -0.017 0.000 0.792 375 P CB 0.247 31.938 31.700 -0.016 0.000 0.997 376 E N 0.522 120.688 120.200 -0.056 0.000 2.072 376 E HA -0.162 4.193 4.350 0.007 0.000 0.190 376 E C 1.960 178.501 176.600 -0.099 0.000 0.982 376 E CA 0.907 57.262 56.400 -0.074 0.000 0.803 376 E CB -0.484 29.175 29.700 -0.069 0.000 0.755 376 E HN 0.045 nan 8.360 nan 0.000 0.453 377 R N 1.122 121.551 120.500 -0.119 0.000 2.055 377 R HA 0.157 4.501 4.340 0.007 0.000 0.226 377 R C 0.831 177.065 176.300 -0.110 0.000 1.135 377 R CA 0.601 56.583 56.100 -0.198 0.000 0.959 377 R CB -0.312 29.793 30.300 -0.325 0.000 0.854 377 R HN 0.110 nan 8.270 nan 0.000 0.431 378 I N 1.821 122.403 120.570 0.020 0.000 2.379 378 I HA 0.068 4.242 4.170 0.007 0.000 0.290 378 I C 0.761 176.860 176.117 -0.030 0.000 1.063 378 I CA 0.391 61.757 61.300 0.110 0.000 1.351 378 I CB 1.333 39.439 38.000 0.176 0.000 1.410 378 I HN 0.176 nan 8.210 nan 0.000 0.505 379 K N 4.701 125.039 120.400 -0.104 0.000 2.424 379 K HA 0.227 4.551 4.320 0.007 0.000 0.198 379 K C -0.705 175.510 176.600 -0.641 0.000 1.190 379 K CA 0.214 56.245 56.287 -0.426 0.000 0.935 379 K CB 0.566 32.693 32.500 -0.621 0.000 1.087 379 K HN 0.339 nan 8.250 nan 0.000 0.524 380 Y N 0.475 120.751 120.300 -0.040 0.000 2.391 380 Y HA 0.418 4.973 4.550 0.008 0.000 0.341 380 Y C -0.619 175.309 175.900 0.047 0.000 0.965 380 Y CA -1.281 56.778 58.100 -0.069 0.000 1.067 380 Y CB 1.925 40.263 38.460 -0.204 0.000 1.199 380 Y HN -0.371 nan 8.280 nan 0.000 0.450 381 V N 5.314 125.361 119.914 0.221 0.000 2.444 381 V HA 0.479 4.604 4.120 0.007 0.000 0.294 381 V C -0.358 175.873 176.094 0.228 0.000 1.022 381 V CA -0.789 61.608 62.300 0.162 0.000 0.850 381 V CB 1.491 33.394 31.823 0.134 0.000 0.992 381 V HN 0.626 nan 8.190 nan 0.000 0.426 382 I N 4.919 125.578 120.570 0.147 0.000 2.406 382 I HA 0.484 4.658 4.170 0.007 0.000 0.290 382 I C -1.051 175.181 176.117 0.193 0.000 0.999 382 I CA -0.308 61.178 61.300 0.310 0.000 1.124 382 I CB 1.748 39.952 38.000 0.340 0.000 1.289 382 I HN 0.415 nan 8.210 nan 0.000 0.441 383 F N 5.162 125.426 119.950 0.523 0.000 2.385 383 F HA 0.216 4.747 4.527 0.007 0.000 0.360 383 F C 0.078 176.186 175.800 0.514 0.000 1.122 383 F CA -0.403 57.899 58.000 0.503 0.000 1.090 383 F CB 1.105 40.379 39.000 0.458 0.000 1.150 383 F HN 0.519 nan 8.300 nan 0.000 0.472 384 W N 6.166 127.664 121.300 0.330 0.000 2.085 384 W HA 0.452 5.117 4.660 0.007 0.000 0.392 384 W C 0.217 176.865 176.519 0.216 0.000 0.862 384 W CA -0.117 57.337 57.345 0.183 0.000 1.542 384 W CB 0.428 29.906 29.460 0.031 0.000 1.672 384 W HN 0.776 nan 8.180 nan 0.000 0.309 385 G N 2.032 110.894 108.800 0.103 0.000 2.712 385 G HA2 -0.209 3.756 3.960 0.007 0.000 0.686 385 G HA3 -0.209 3.756 3.960 0.007 0.000 0.686 385 G C -0.244 174.784 174.900 0.213 0.000 1.321 385 G CA -0.512 44.636 45.100 0.080 0.000 0.813 385 G HN 0.554 nan 8.290 nan 0.000 0.599 386 T N 0.065 114.697 114.554 0.130 0.000 2.907 386 T HA 0.596 4.950 4.350 0.007 0.000 0.298 386 T C -2.155 172.616 174.700 0.118 0.000 1.017 386 T CA -1.138 61.023 62.100 0.101 0.000 1.118 386 T CB 1.515 70.388 68.868 0.009 0.000 0.948 386 T HN 0.482 nan 8.240 nan 0.000 0.531 387 P HA 0.064 nan 4.420 nan 0.000 0.258 387 P C -0.101 177.237 177.300 0.062 0.000 1.172 387 P CA 0.133 63.308 63.100 0.126 0.000 0.762 387 P CB 0.023 31.792 31.700 0.114 0.000 0.764 388 S N 2.473 118.210 115.700 0.062 0.000 2.626 388 S HA 0.374 4.848 4.470 0.007 0.000 0.303 388 S C 0.886 175.494 174.600 0.013 0.000 1.256 388 S CA 0.860 59.080 58.200 0.033 0.000 1.069 388 S CB -0.494 62.725 63.200 0.032 0.000 0.807 388 S HN 0.841 nan 8.310 nan 0.000 0.500 461 D N 1.515 121.914 120.400 -0.003 0.000 2.468 461 D HA 0.197 4.841 4.640 0.007 0.000 0.218 461 D C 1.126 177.465 176.300 0.064 0.000 1.155 461 D CA -0.273 53.750 54.000 0.038 0.000 0.924 461 D CB 1.069 41.901 40.800 0.052 0.000 1.029 461 D HN 0.054 nan 8.370 nan 0.000 0.515 462 V N 4.030 123.974 119.914 0.050 0.000 2.343 462 V HA -0.262 3.862 4.120 0.007 0.000 0.247 462 V C 1.967 178.138 176.094 0.128 0.000 1.051 462 V CA 1.422 63.758 62.300 0.059 0.000 1.036 462 V CB -0.953 30.879 31.823 0.014 0.000 0.654 462 V HN 0.610 nan 8.190 nan 0.000 0.451 463 Y N 1.912 122.229 120.300 0.028 0.000 2.053 463 Y HA -0.346 4.209 4.550 0.008 0.000 0.277 463 Y C 2.689 178.613 175.900 0.040 0.000 1.159 463 Y CA 2.591 60.712 58.100 0.035 0.000 1.125 463 Y CB -0.797 37.679 38.460 0.026 0.000 0.969 463 Y HN 0.246 nan 8.280 nan 0.000 0.492 464 T N -0.187 114.520 114.554 0.255 0.000 2.788 464 T HA -0.261 4.093 4.350 0.007 0.000 0.268 464 T C 1.482 176.192 174.700 0.018 0.000 1.044 464 T CA 1.672 63.845 62.100 0.122 0.000 1.139 464 T CB -0.815 68.126 68.868 0.120 0.000 0.867 464 T HN 0.585 nan 8.240 nan 0.000 0.454 465 Y N 1.437 121.688 120.300 -0.082 0.000 2.145 465 Y HA -0.064 4.491 4.550 0.007 0.000 0.286 465 Y C 2.040 177.901 175.900 -0.065 0.000 1.145 465 Y CA 0.913 58.903 58.100 -0.183 0.000 1.148 465 Y CB -0.394 37.877 38.460 -0.313 0.000 0.981 465 Y HN 0.151 nan 8.280 nan 0.000 0.507 466 I N -0.105 120.444 120.570 -0.034 0.000 2.179 466 I HA -0.338 3.836 4.170 0.007 0.000 0.242 466 I C 2.261 178.295 176.117 -0.139 0.000 1.088 466 I CA 1.212 62.470 61.300 -0.070 0.000 1.357 466 I CB -0.404 37.564 38.000 -0.053 0.000 1.051 466 I HN 0.300 nan 8.210 nan 0.000 0.409 467 Q N 0.602 120.268 119.800 -0.223 0.000 2.046 467 Q HA -0.112 4.233 4.340 0.007 0.000 0.200 467 Q C 2.418 178.376 176.000 -0.069 0.000 0.975 467 Q CA 1.852 57.545 55.803 -0.184 0.000 0.836 467 Q CB -0.683 27.889 28.738 -0.277 0.000 0.896 467 Q HN 0.549 nan 8.270 nan 0.000 0.428 468 A N 1.448 124.225 122.820 -0.072 0.000 1.873 468 A HA -0.159 4.166 4.320 0.007 0.000 0.215 468 A C 2.397 180.026 177.584 0.075 0.000 1.186 468 A CA 2.127 54.149 52.037 -0.024 0.000 0.616 468 A CB -0.671 18.182 19.000 -0.245 0.000 0.823 468 A HN 0.485 nan 8.150 nan 0.000 0.442 469 S N -0.368 115.347 115.700 0.026 0.000 2.423 469 S HA 0.014 4.489 4.470 0.007 0.000 0.231 469 S C 1.963 176.574 174.600 0.018 0.000 1.014 469 S CA 1.207 59.421 58.200 0.023 0.000 0.965 469 S CB -1.054 62.070 63.200 -0.126 0.000 0.785 469 S HN 0.688 nan 8.310 nan 0.000 0.495 470 G N 1.800 110.602 108.800 0.003 0.000 2.448 470 G HA2 -0.140 3.825 3.960 0.007 0.000 0.219 470 G HA3 -0.140 3.825 3.960 0.007 0.000 0.219 470 G C 1.610 176.524 174.900 0.023 0.000 1.127 470 G CA 0.341 45.446 45.100 0.008 0.000 0.766 470 G HN 0.553 nan 8.290 nan 0.000 0.552 471 R N 0.712 121.242 120.500 0.051 0.000 2.193 471 R HA -0.057 4.287 4.340 0.007 0.000 0.229 471 R C 2.724 179.053 176.300 0.047 0.000 1.110 471 R CA 1.381 57.526 56.100 0.075 0.000 0.988 471 R CB -0.086 30.295 30.300 0.136 0.000 0.871 471 R HN 0.511 nan 8.270 nan 0.000 0.458 472 S N -1.404 114.307 115.700 0.019 0.000 2.558 472 S HA 0.078 4.553 4.470 0.007 0.000 0.217 472 S C 0.613 175.175 174.600 -0.063 0.000 0.975 472 S CA -0.281 57.898 58.200 -0.035 0.000 0.912 472 S CB 0.592 63.757 63.200 -0.058 0.000 0.776 472 S HN 0.052 nan 8.310 nan 0.000 0.526 473 S N 0.165 115.844 115.700 -0.035 0.000 2.572 473 S HA 0.728 5.203 4.470 0.007 0.000 0.274 473 S C -0.932 173.657 174.600 -0.017 0.000 1.150 473 S CA -0.762 57.414 58.200 -0.039 0.000 0.944 473 S CB 1.665 64.838 63.200 -0.045 0.000 1.071 473 S HN 0.603 nan 8.310 nan 0.000 0.479 474 R N 3.084 123.573 120.500 -0.018 0.000 2.741 474 R HA 0.457 4.801 4.340 0.007 0.000 0.276 474 R C -1.549 174.744 176.300 -0.012 0.000 1.028 474 R CA -0.764 55.332 56.100 -0.007 0.000 0.865 474 R CB 0.655 30.956 30.300 0.002 0.000 1.268 474 R HN 0.659 nan 8.270 nan 0.000 0.475 475 I N 2.419 122.986 120.570 -0.006 0.000 2.556 475 I HA 0.166 4.341 4.170 0.007 0.000 0.284 475 I C -0.570 175.542 176.117 -0.008 0.000 1.114 475 I CA 0.077 61.373 61.300 -0.007 0.000 1.418 475 I CB 0.613 38.612 38.000 -0.002 0.000 1.394 475 I HN 0.240 nan 8.210 nan 0.000 0.552 476 L N 7.279 128.494 121.223 -0.013 0.000 2.541 476 L HA 0.364 4.708 4.340 0.007 0.000 0.266 476 L C -0.147 176.714 176.870 -0.015 0.000 0.966 476 L CA -0.199 54.632 54.840 -0.015 0.000 0.871 476 L CB 0.972 43.018 42.059 -0.023 0.000 1.232 476 L HN 0.566 nan 8.230 nan 0.000 0.408 477 N N 3.651 122.344 118.700 -0.012 0.000 2.738 477 N HA -0.228 4.516 4.740 0.007 0.000 0.249 477 N C 1.075 176.579 175.510 -0.009 0.000 1.047 477 N CA 1.013 54.057 53.050 -0.011 0.000 0.707 477 N CB -0.505 37.974 38.487 -0.014 0.000 0.937 477 N HN 1.168 nan 8.380 nan 0.000 0.545 478 G N -1.907 106.889 108.800 -0.007 0.000 2.257 478 G HA2 -0.379 3.585 3.960 0.007 0.000 0.267 478 G HA3 -0.379 3.585 3.960 0.007 0.000 0.267 478 G C 0.201 175.097 174.900 -0.008 0.000 0.984 478 G CA 0.631 45.728 45.100 -0.006 0.000 0.626 478 G HN 0.441 nan 8.290 nan 0.000 0.540 479 V N 1.582 121.489 119.914 -0.012 0.000 2.406 479 V HA 0.516 4.640 4.120 0.007 0.000 0.272 479 V C 0.596 176.679 176.094 -0.019 0.000 1.043 479 V CA -0.575 61.715 62.300 -0.017 0.000 0.915 479 V CB 1.564 33.374 31.823 -0.022 0.000 0.988 479 V HN 0.369 nan 8.190 nan 0.000 0.466 480 L N 8.611 129.823 121.223 -0.018 0.000 2.401 480 L HA 0.304 4.648 4.340 0.007 0.000 0.283 480 L C 0.272 177.123 176.870 -0.031 0.000 1.151 480 L CA 0.319 55.147 54.840 -0.019 0.000 0.942 480 L CB 0.502 42.553 42.059 -0.012 0.000 1.283 480 L HN 0.600 nan 8.230 nan 0.000 0.442 481 V N 1.889 121.779 119.914 -0.040 0.000 2.843 481 V HA 0.308 4.432 4.120 0.007 0.000 0.305 481 V C 0.654 176.707 176.094 -0.068 0.000 1.065 481 V CA -0.782 61.483 62.300 -0.058 0.000 1.116 481 V CB 0.467 32.251 31.823 -0.066 0.000 0.968 481 V HN 0.612 nan 8.190 nan 0.000 0.487 482 K N 2.341 122.688 120.400 -0.089 0.000 2.205 482 K HA 0.575 4.899 4.320 0.007 0.000 0.279 482 K C 0.110 176.621 176.600 -0.148 0.000 1.027 482 K CA 0.443 56.670 56.287 -0.100 0.000 0.932 482 K CB 1.360 33.804 32.500 -0.094 0.000 1.032 482 K HN 1.163 nan 8.250 nan 0.000 0.466 483 G N 1.007 109.724 108.800 -0.138 0.000 2.482 483 G HA2 0.546 4.510 3.960 0.007 0.000 0.317 483 G HA3 0.546 4.510 3.960 0.007 0.000 0.317 483 G C -1.374 173.434 174.900 -0.152 0.000 1.241 483 G CA -0.482 44.514 45.100 -0.173 0.000 0.967 483 G HN 0.337 nan 8.290 nan 0.000 0.482 484 V N 0.762 120.584 119.914 -0.153 0.000 2.444 484 V HA 0.604 4.729 4.120 0.007 0.000 0.294 484 V C -0.050 176.117 176.094 0.120 0.000 1.022 484 V CA -0.779 61.526 62.300 0.007 0.000 0.850 484 V CB 1.577 33.467 31.823 0.112 0.000 0.992 484 V HN 0.732 nan 8.190 nan 0.000 0.426 485 S N 4.519 120.314 115.700 0.159 0.000 2.474 485 S HA 0.701 5.176 4.470 0.007 0.000 0.321 485 S C -0.796 174.099 174.600 0.491 0.000 1.080 485 S CA -0.439 57.968 58.200 0.345 0.000 1.106 485 S CB 1.122 64.523 63.200 0.334 0.000 0.984 485 S HN 0.485 nan 8.310 nan 0.000 0.464 486 V N 7.007 127.268 119.914 0.578 0.000 2.384 486 V HA 0.526 4.651 4.120 0.007 0.000 0.287 486 V C -0.394 176.069 176.094 0.615 0.000 1.020 486 V CA -0.674 61.957 62.300 0.551 0.000 0.850 486 V CB 1.163 33.327 31.823 0.569 0.000 0.987 486 V HN 0.821 nan 8.190 nan 0.000 0.436 487 I N 4.587 125.419 120.570 0.437 0.000 2.354 487 I HA 0.448 4.622 4.170 0.007 0.000 0.292 487 I C -0.789 175.404 176.117 0.127 0.000 0.989 487 I CA -0.192 61.349 61.300 0.401 0.000 1.188 487 I CB 1.221 39.375 38.000 0.255 0.000 1.342 487 I HN 0.365 nan 8.210 nan 0.000 0.457 488 F N 4.622 124.632 119.950 0.099 0.000 2.313 488 F HA 0.440 4.972 4.527 0.007 0.000 0.369 488 F C 0.295 175.979 175.800 -0.193 0.000 1.109 488 F CA -0.394 57.530 58.000 -0.126 0.000 1.132 488 F CB 0.750 39.538 39.000 -0.353 0.000 1.291 488 F HN 0.394 nan 8.300 nan 0.000 0.496 489 E N 2.179 122.320 120.200 -0.098 0.000 2.302 489 E HA 0.197 4.552 4.350 0.007 0.000 0.263 489 E C 0.193 176.711 176.600 -0.136 0.000 0.897 489 E CA -0.119 56.222 56.400 -0.097 0.000 0.809 489 E CB 1.124 30.808 29.700 -0.027 0.000 1.270 489 E HN 0.591 nan 8.360 nan 0.000 0.410 490 E N 2.540 122.678 120.200 -0.102 0.000 2.170 490 E HA -0.031 4.323 4.350 0.007 0.000 0.191 490 E C -0.115 176.458 176.600 -0.045 0.000 0.981 490 E CA 0.206 56.556 56.400 -0.084 0.000 0.830 490 E CB 0.310 29.963 29.700 -0.077 0.000 0.775 490 E HN 0.484 nan 8.360 nan 0.000 0.470 491 D N 0.960 121.347 120.400 -0.021 0.000 2.342 491 D HA -0.070 4.575 4.640 0.007 0.000 0.260 491 D C 0.683 177.013 176.300 0.051 0.000 1.278 491 D CA 0.070 54.075 54.000 0.008 0.000 0.910 491 D CB 1.075 41.879 40.800 0.007 0.000 1.079 491 D HN 0.036 nan 8.370 nan 0.000 0.496 492 E N 3.194 123.424 120.200 0.050 0.000 2.085 492 E HA -0.239 4.116 4.350 0.007 0.000 0.194 492 E C 1.484 178.138 176.600 0.090 0.000 0.994 492 E CA 1.271 57.727 56.400 0.093 0.000 0.801 492 E CB 0.072 29.804 29.700 0.054 0.000 0.743 492 E HN 0.617 nan 8.360 nan 0.000 0.453 493 E N 0.270 120.492 120.200 0.037 0.000 2.031 493 E HA -0.137 4.218 4.350 0.007 0.000 0.193 493 E C 2.094 178.688 176.600 -0.011 0.000 0.994 493 E CA 1.663 58.065 56.400 0.003 0.000 0.800 493 E CB -0.587 29.111 29.700 -0.003 0.000 0.752 493 E HN 0.384 nan 8.360 nan 0.000 0.447 494 I N 0.087 120.662 120.570 0.008 0.000 2.208 494 I HA -0.202 3.972 4.170 0.007 0.000 0.245 494 I C 2.246 178.361 176.117 -0.004 0.000 1.097 494 I CA 1.296 62.594 61.300 -0.003 0.000 1.363 494 I CB -0.393 37.615 38.000 0.013 0.000 1.051 494 I HN 0.171 nan 8.210 nan 0.000 0.413 495 F N 2.079 121.980 119.950 -0.082 0.000 2.102 495 F HA -0.249 4.283 4.527 0.008 0.000 0.298 495 F C 2.403 178.137 175.800 -0.110 0.000 1.105 495 F CA 1.931 59.869 58.000 -0.103 0.000 1.239 495 F CB -0.355 38.594 39.000 -0.086 0.000 0.991 495 F HN -0.041 nan 8.300 nan 0.000 0.474 496 E N 0.331 120.308 120.200 -0.372 0.000 2.110 496 E HA -0.144 4.211 4.350 0.007 0.000 0.193 496 E C 2.231 178.623 176.600 -0.347 0.000 0.988 496 E CA 1.637 57.783 56.400 -0.422 0.000 0.804 496 E CB -0.440 29.159 29.700 -0.168 0.000 0.745 496 E HN 0.443 nan 8.360 nan 0.000 0.458 497 S N 0.098 115.655 115.700 -0.238 0.000 2.383 497 S HA -0.127 4.348 4.470 0.007 0.000 0.227 497 S C 1.810 176.269 174.600 -0.235 0.000 1.026 497 S CA 0.936 59.023 58.200 -0.188 0.000 0.981 497 S CB -0.332 62.795 63.200 -0.121 0.000 0.818 497 S HN 0.268 nan 8.310 nan 0.000 0.472 498 L N 2.173 123.218 121.223 -0.296 0.000 2.017 498 L HA 0.012 4.357 4.340 0.007 0.000 0.208 498 L C 2.212 178.831 176.870 -0.418 0.000 1.073 498 L CA 1.843 56.475 54.840 -0.346 0.000 0.745 498 L CB -0.555 41.282 42.059 -0.369 0.000 0.894 498 L HN 0.121 nan 8.230 nan 0.000 0.432 499 K N -1.120 118.939 120.400 -0.568 0.000 2.032 499 K HA -0.223 4.101 4.320 0.007 0.000 0.209 499 K C 2.063 178.470 176.600 -0.321 0.000 1.048 499 K CA 2.118 58.092 56.287 -0.521 0.000 0.927 499 K CB -0.307 31.735 32.500 -0.764 0.000 0.712 499 K HN 0.671 nan 8.250 nan 0.000 0.441 500 T N -1.780 112.607 114.554 -0.277 0.000 2.857 500 T HA -0.088 4.267 4.350 0.007 0.000 0.266 500 T C 2.024 176.637 174.700 -0.145 0.000 1.048 500 T CA 0.866 62.858 62.100 -0.180 0.000 1.139 500 T CB -0.127 68.653 68.868 -0.146 0.000 0.874 500 T HN 0.221 nan 8.240 nan 0.000 0.455 501 R N -0.203 120.204 120.500 -0.155 0.000 2.115 501 R HA 0.227 4.571 4.340 0.007 0.000 0.226 501 R C 2.374 178.606 176.300 -0.112 0.000 1.100 501 R CA 0.830 56.862 56.100 -0.114 0.000 0.980 501 R CB -0.450 29.790 30.300 -0.101 0.000 0.875 501 R HN 0.382 nan 8.270 nan 0.000 0.445 502 L N 0.462 121.586 121.223 -0.165 0.000 2.093 502 L HA -0.109 4.235 4.340 0.007 0.000 0.208 502 L C 1.852 178.656 176.870 -0.110 0.000 1.085 502 L CA 1.381 56.129 54.840 -0.152 0.000 0.755 502 L CB -0.343 41.561 42.059 -0.259 0.000 0.904 502 L HN 0.175 nan 8.230 nan 0.000 0.435 503 L N -1.032 120.122 121.223 -0.115 0.000 2.093 503 L HA -0.155 4.189 4.340 0.007 0.000 0.208 503 L C 2.188 179.027 176.870 -0.051 0.000 1.085 503 L CA 1.758 56.553 54.840 -0.076 0.000 0.755 503 L CB -0.473 41.538 42.059 -0.081 0.000 0.904 503 L HN 0.269 nan 8.230 nan 0.000 0.435 504 L N -1.412 119.778 121.223 -0.055 0.000 2.044 504 L HA -0.164 4.180 4.340 0.007 0.000 0.205 504 L C 2.394 179.252 176.870 -0.021 0.000 1.075 504 L CA 1.314 56.133 54.840 -0.036 0.000 0.747 504 L CB -0.368 41.668 42.059 -0.039 0.000 0.903 504 L HN 0.220 nan 8.230 nan 0.000 0.435 505 I N -0.383 120.174 120.570 -0.021 0.000 2.277 505 I HA -0.122 4.053 4.170 0.007 0.000 0.243 505 I C 2.302 178.422 176.117 0.005 0.000 1.094 505 I CA 1.190 62.489 61.300 -0.002 0.000 1.393 505 I CB -0.210 37.794 38.000 0.006 0.000 1.078 505 I HN 0.116 nan 8.210 nan 0.000 0.417 506 A N -0.642 122.178 122.820 -0.000 0.000 2.390 506 A HA 0.132 4.456 4.320 0.007 0.000 0.232 506 A C 0.755 178.351 177.584 0.019 0.000 1.233 506 A CA -0.120 51.927 52.037 0.016 0.000 0.907 506 A CB -0.234 18.785 19.000 0.030 0.000 0.967 506 A HN 0.423 nan 8.150 nan 0.000 0.512 507 E N 0.206 120.408 120.200 0.004 0.000 2.360 507 E HA -0.208 4.147 4.350 0.007 0.000 0.238 507 E C -0.707 175.905 176.600 0.020 0.000 1.186 507 E CA 0.965 57.368 56.400 0.006 0.000 0.719 507 E CB -1.481 28.227 29.700 0.012 0.000 1.236 507 E HN 0.832 nan 8.360 nan 0.000 0.386 508 E N 0.493 120.700 120.200 0.011 0.000 2.238 508 E HA 0.309 4.663 4.350 0.007 0.000 0.267 508 E C -0.161 176.433 176.600 -0.010 0.000 0.887 508 E CA -0.683 55.743 56.400 0.043 0.000 0.769 508 E CB 1.459 31.221 29.700 0.103 0.000 1.187 508 E HN 0.293 nan 8.360 nan 0.000 0.416 509 E N 2.725 122.952 120.200 0.045 0.000 2.227 509 E HA 0.546 4.900 4.350 0.007 0.000 0.268 509 E C -0.657 175.991 176.600 0.079 0.000 0.990 509 E CA -0.721 55.694 56.400 0.024 0.000 0.856 509 E CB 1.407 31.129 29.700 0.037 0.000 1.159 509 E HN 0.328 nan 8.360 nan 0.000 0.401 510 I N 2.784 123.395 120.570 0.069 0.000 2.362 510 I HA 0.314 4.489 4.170 0.007 0.000 0.289 510 I C 0.168 176.387 176.117 0.171 0.000 0.994 510 I CA -1.062 60.343 61.300 0.175 0.000 1.158 510 I CB 1.071 39.203 38.000 0.221 0.000 1.315 510 I HN 0.571 nan 8.210 nan 0.000 0.451 511 I N 2.211 122.863 120.570 0.138 0.000 2.797 511 I HA 0.500 4.674 4.170 0.007 0.000 0.310 511 I C 0.076 176.218 176.117 0.042 0.000 0.990 511 I CA -0.643 60.700 61.300 0.072 0.000 1.228 511 I CB 0.879 38.891 38.000 0.021 0.000 1.406 511 I HN 0.376 nan 8.210 nan 0.000 0.534 512 E N 2.383 122.586 120.200 0.005 0.000 2.349 512 E HA 0.044 4.399 4.350 0.007 0.000 0.265 512 E C 0.581 177.148 176.600 -0.056 0.000 1.064 512 E CA -0.166 56.211 56.400 -0.037 0.000 0.886 512 E CB 1.289 30.970 29.700 -0.031 0.000 1.036 512 E HN 0.817 nan 8.360 nan 0.000 0.413 513 E N 2.015 122.187 120.200 -0.047 0.000 2.086 513 E HA -0.300 4.054 4.350 0.007 0.000 0.200 513 E C 1.533 178.108 176.600 -0.040 0.000 1.012 513 E CA 1.746 58.149 56.400 0.005 0.000 0.812 513 E CB 0.021 29.762 29.700 0.069 0.000 0.743 513 E HN 0.555 nan 8.360 nan 0.000 0.453 514 A N 0.569 123.372 122.820 -0.029 0.000 2.070 514 A HA -0.200 4.125 4.320 0.007 0.000 0.220 514 A C 1.766 179.310 177.584 -0.067 0.000 1.159 514 A CA 1.598 53.617 52.037 -0.030 0.000 0.656 514 A CB -0.381 18.611 19.000 -0.013 0.000 0.800 514 A HN 0.396 nan 8.150 nan 0.000 0.453 515 E N -0.227 119.920 120.200 -0.088 0.000 2.371 515 E HA 0.231 4.585 4.350 0.007 0.000 0.194 515 E C 0.750 177.247 176.600 -0.170 0.000 1.012 515 E CA 0.182 56.525 56.400 -0.096 0.000 0.860 515 E CB -0.026 29.636 29.700 -0.063 0.000 0.811 515 E HN 0.566 nan 8.360 nan 0.000 0.502 516 A N 2.063 124.702 122.820 -0.301 0.000 2.362 516 A HA 0.163 4.488 4.320 0.007 0.000 0.276 516 A C -0.140 177.093 177.584 -0.586 0.000 1.153 516 A CA -0.400 51.307 52.037 -0.550 0.000 0.813 516 A CB 0.224 18.607 19.000 -1.029 0.000 1.081 516 A HN 0.001 nan 8.150 nan 0.000 0.507 517 N N 2.651 121.120 118.700 -0.385 0.000 2.589 517 N HA 0.167 4.912 4.740 0.007 0.000 0.232 517 N C 0.338 175.782 175.510 -0.111 0.000 1.015 517 N CA -0.697 52.235 53.050 -0.197 0.000 0.931 517 N CB 0.174 38.620 38.487 -0.069 0.000 1.150 517 N HN 0.718 nan 8.380 nan 0.000 0.512 518 W N 2.757 124.130 121.300 0.122 0.000 2.363 518 W HA -0.030 4.634 4.660 0.007 0.000 0.296 518 W C 2.188 178.820 176.519 0.189 0.000 1.212 518 W CA 0.348 57.803 57.345 0.183 0.000 1.260 518 W CB 0.200 29.757 29.460 0.161 0.000 1.131 518 W HN 0.480 nan 8.180 nan 0.000 0.530 519 K N 0.560 121.166 120.400 0.343 0.000 2.057 519 K HA -0.199 4.126 4.320 0.007 0.000 0.206 519 K C 1.971 178.707 176.600 0.226 0.000 1.050 519 K CA 1.352 57.790 56.287 0.251 0.000 0.935 519 K CB -0.132 32.469 32.500 0.168 0.000 0.715 519 K HN -0.062 nan 8.250 nan 0.000 0.439 520 E N 0.863 121.167 120.200 0.174 0.000 2.106 520 E HA -0.131 4.223 4.350 0.007 0.000 0.192 520 E C 2.075 178.796 176.600 0.201 0.000 0.984 520 E CA 0.782 57.280 56.400 0.164 0.000 0.806 520 E CB -0.047 29.706 29.700 0.088 0.000 0.750 520 E HN 0.336 nan 8.360 nan 0.000 0.458 521 L N -0.053 121.287 121.223 0.195 0.000 2.027 521 L HA -0.166 4.178 4.340 0.007 0.000 0.206 521 L C 2.571 179.580 176.870 0.231 0.000 1.074 521 L CA 0.759 55.716 54.840 0.196 0.000 0.745 521 L CB -0.533 41.670 42.059 0.240 0.000 0.898 521 L HN -0.013 nan 8.230 nan 0.000 0.433 522 V N -0.406 119.706 119.914 0.330 0.000 2.332 522 V HA -0.358 3.767 4.120 0.007 0.000 0.248 522 V C 2.498 178.726 176.094 0.224 0.000 1.055 522 V CA 2.270 64.769 62.300 0.332 0.000 1.038 522 V CB -0.739 31.302 31.823 0.364 0.000 0.651 522 V HN 0.545 nan 8.190 nan 0.000 0.450 523 H N 0.639 119.791 119.070 0.138 0.000 2.319 523 H HA -0.188 4.372 4.556 0.008 0.000 0.299 523 H C 2.256 177.618 175.328 0.057 0.000 1.092 523 H CA 2.380 58.481 56.048 0.089 0.000 1.302 523 H CB -0.072 29.736 29.762 0.076 0.000 1.373 523 H HN 0.540 nan 8.280 nan 0.000 0.497 524 E N -0.529 119.638 120.200 -0.056 0.000 2.110 524 E HA -0.124 4.230 4.350 0.007 0.000 0.193 524 E C 2.432 178.956 176.600 -0.125 0.000 0.988 524 E CA 1.170 57.503 56.400 -0.111 0.000 0.804 524 E CB 0.048 29.746 29.700 -0.003 0.000 0.745 524 E HN 0.292 nan 8.360 nan 0.000 0.458 525 V N 1.666 121.527 119.914 -0.089 0.000 2.295 525 V HA -0.224 3.900 4.120 0.007 0.000 0.246 525 V C 2.173 178.194 176.094 -0.122 0.000 1.049 525 V CA 1.696 63.910 62.300 -0.143 0.000 1.024 525 V CB -0.306 31.382 31.823 -0.225 0.000 0.648 525 V HN 0.211 nan 8.190 nan 0.000 0.447 526 E N -0.452 119.697 120.200 -0.085 0.000 2.076 526 E HA -0.157 4.198 4.350 0.007 0.000 0.190 526 E C 2.251 178.781 176.600 -0.117 0.000 0.979 526 E CA 0.714 57.073 56.400 -0.068 0.000 0.807 526 E CB -0.296 29.402 29.700 -0.003 0.000 0.761 526 E HN 0.573 nan 8.360 nan 0.000 0.454 527 E N 1.173 121.236 120.200 -0.227 0.000 2.077 527 E HA -0.136 4.218 4.350 0.007 0.000 0.193 527 E C 2.061 178.580 176.600 -0.135 0.000 0.989 527 E CA 1.434 57.696 56.400 -0.230 0.000 0.800 527 E CB 0.145 29.576 29.700 -0.448 0.000 0.746 527 E HN 0.188 nan 8.360 nan 0.000 0.452 528 S N 0.196 115.819 115.700 -0.128 0.000 2.383 528 S HA -0.088 4.387 4.470 0.007 0.000 0.227 528 S C 2.071 176.628 174.600 -0.072 0.000 1.026 528 S CA 0.734 58.881 58.200 -0.087 0.000 0.981 528 S CB -0.313 62.837 63.200 -0.083 0.000 0.818 528 S HN 0.169 nan 8.310 nan 0.000 0.472 529 R N 0.789 121.242 120.500 -0.078 0.000 2.115 529 R HA 0.174 4.518 4.340 0.007 0.000 0.226 529 R C 2.688 178.958 176.300 -0.051 0.000 1.100 529 R CA 1.103 57.164 56.100 -0.065 0.000 0.980 529 R CB -0.223 30.034 30.300 -0.072 0.000 0.875 529 R HN 0.454 nan 8.270 nan 0.000 0.445 530 R N 0.679 121.149 120.500 -0.050 0.000 2.066 530 R HA -0.055 4.289 4.340 0.007 0.000 0.232 530 R C 2.074 178.356 176.300 -0.030 0.000 1.131 530 R CA 1.347 57.425 56.100 -0.036 0.000 0.955 530 R CB 0.062 30.343 30.300 -0.032 0.000 0.851 530 R HN 0.089 nan 8.270 nan 0.000 0.432 531 R N -0.498 119.981 120.500 -0.034 0.000 2.096 531 R HA -0.088 4.257 4.340 0.007 0.000 0.235 531 R C 2.461 178.746 176.300 -0.025 0.000 1.127 531 R CA 1.482 57.566 56.100 -0.026 0.000 0.968 531 R CB -0.395 29.889 30.300 -0.028 0.000 0.861 531 R HN 0.174 nan 8.270 nan 0.000 0.440 532 S N 0.798 116.479 115.700 -0.031 0.000 2.382 532 S HA -0.156 4.319 4.470 0.007 0.000 0.228 532 S C 1.665 176.249 174.600 -0.025 0.000 1.027 532 S CA 1.290 59.473 58.200 -0.029 0.000 0.991 532 S CB 0.023 63.201 63.200 -0.037 0.000 0.823 532 S HN 0.329 nan 8.310 nan 0.000 0.469 533 E N 0.180 120.364 120.200 -0.026 0.000 2.152 533 E HA -0.020 4.334 4.350 0.007 0.000 0.192 533 E C 1.148 177.737 176.600 -0.018 0.000 0.983 533 E CA 0.443 56.829 56.400 -0.023 0.000 0.818 533 E CB 0.145 29.830 29.700 -0.025 0.000 0.758 533 E HN 0.414 nan 8.360 nan 0.000 0.467 534 R N 0.000 120.490 120.500 -0.016 0.000 2.786 534 R HA 0.000 4.344 4.340 0.007 0.000 0.208 534 R CA 0.000 56.093 56.100 -0.012 0.000 0.921 534 R CB 0.000 30.294 30.300 -0.010 0.000 0.687 534 R HN 0.000 nan 8.270 nan 0.000 0.535