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 2ozp_1_A DATA FIRST_RESID 4 DATA SEQUENCE KKTLSIVGAS GYAGGEFLRL ALSHPYLEVK QVTSRRFAGE PVHFVHPNLR DATA SEQUENCE GRTNLKFVPP EKLEPADILV LALPHGVFAR EFDRYSALAP VLVDLSADFR DATA SEQUENCE LKDPELYRRY YGEHPRPDLL GRFVYAVPEL YREALKGADW IAGAGCNATA DATA SEQUENCE TLLGLYPLLK AGVLKPTPIF VTLLISTSAG GAEASPASHH PERAGSIRVY DATA SEQUENCE KPTGHRHTAE VVENLPGRPE VHLTAIATDR VRGILXTAQC FVQDGWSERD DATA SEQUENCE VWQAYREAYA GEPFIRLVKQ KKGVHRYPDP RFVQGTNYAD IGFELEEDTG DATA SEQUENCE RLVVXTAIDN LVKGTAGHAL QALNVRXGWP ETLGLDFPGL HP 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.688 176.600 0.147 0.000 0.988 4 K CA 0.000 56.352 56.287 0.108 0.000 0.838 4 K CB 0.000 32.549 32.500 0.082 0.000 1.064 5 K N 1.683 122.221 120.400 0.230 0.000 2.098 5 K HA 0.291 4.610 4.320 -0.000 0.000 0.261 5 K C 0.040 176.723 176.600 0.137 0.000 0.987 5 K CA -0.514 55.894 56.287 0.202 0.000 0.916 5 K CB 1.480 34.153 32.500 0.289 0.000 1.039 5 K HN 0.729 nan 8.250 nan 0.000 0.455 6 T N -0.737 113.876 114.554 0.099 0.000 2.882 6 T HA 0.599 4.949 4.350 -0.000 0.000 0.287 6 T C 0.032 174.773 174.700 0.069 0.000 0.992 6 T CA -0.863 61.280 62.100 0.071 0.000 1.076 6 T CB 0.703 69.602 68.868 0.050 0.000 0.961 6 T HN 0.510 nan 8.240 nan 0.000 0.490 7 L N 1.672 122.931 121.223 0.059 0.000 2.464 7 L HA 0.683 5.023 4.340 -0.000 0.000 0.266 7 L C -0.962 175.923 176.870 0.025 0.000 0.965 7 L CA -0.386 54.482 54.840 0.047 0.000 0.833 7 L CB 2.209 44.319 42.059 0.084 0.000 1.296 7 L HN 0.824 nan 8.230 nan 0.000 0.405 8 S N 4.507 120.203 115.700 -0.006 0.000 2.566 8 S HA 0.715 5.185 4.470 -0.000 0.000 0.298 8 S C -0.753 173.809 174.600 -0.064 0.000 1.083 8 S CA -0.528 57.665 58.200 -0.013 0.000 0.978 8 S CB 1.855 65.057 63.200 0.003 0.000 1.073 8 S HN 0.485 nan 8.310 nan 0.000 0.491 9 I N 2.055 122.597 120.570 -0.046 0.000 2.436 9 I HA 0.394 4.564 4.170 -0.000 0.000 0.289 9 I C -0.962 175.118 176.117 -0.061 0.000 1.010 9 I CA -0.885 60.358 61.300 -0.095 0.000 1.098 9 I CB 1.831 39.799 38.000 -0.053 0.000 1.266 9 I HN 0.227 nan 8.210 nan 0.000 0.434 10 V N 4.985 124.811 119.914 -0.147 0.000 2.383 10 V HA 0.566 4.686 4.120 -0.000 0.000 0.275 10 V C 0.863 176.875 176.094 -0.137 0.000 1.036 10 V CA -0.165 62.045 62.300 -0.149 0.000 0.889 10 V CB 0.770 32.388 31.823 -0.342 0.000 0.985 10 V HN 1.112 nan 8.190 nan 0.000 0.459 11 G N 4.191 112.959 108.800 -0.053 0.000 2.255 11 G HA2 -0.078 3.882 3.960 -0.000 0.000 0.239 11 G HA3 -0.078 3.882 3.960 -0.000 0.000 0.239 11 G C 0.637 175.544 174.900 0.011 0.000 1.083 11 G CA 0.219 45.292 45.100 -0.045 0.000 0.826 11 G HN 1.340 nan 8.290 nan 0.000 0.493 12 A N -0.043 122.837 122.820 0.101 0.000 2.235 12 A HA 0.436 4.756 4.320 -0.000 0.000 0.208 12 A C 2.368 180.161 177.584 0.347 0.000 1.172 12 A CA 1.986 54.163 52.037 0.233 0.000 0.786 12 A CB -0.286 18.925 19.000 0.352 0.000 0.804 12 A HN 1.733 nan 8.150 nan 0.000 0.479 13 S N -0.937 114.800 115.700 0.060 0.000 2.528 13 S HA 0.305 4.775 4.470 -0.000 0.000 0.219 13 S C 1.131 175.703 174.600 -0.047 0.000 0.985 13 S CA 0.281 58.389 58.200 -0.154 0.000 0.914 13 S CB -0.317 62.581 63.200 -0.503 0.000 0.776 13 S HN 0.561 nan 8.310 nan 0.000 0.526 14 G N -0.092 108.721 108.800 0.022 0.000 2.588 14 G HA2 0.439 4.399 3.960 -0.000 0.000 0.281 14 G HA3 0.439 4.399 3.960 -0.000 0.000 0.281 14 G C 0.140 175.139 174.900 0.165 0.000 1.236 14 G CA -0.562 44.519 45.100 -0.031 0.000 0.969 14 G HN 0.150 nan 8.290 nan 0.000 0.504 15 Y N 0.298 120.646 120.300 0.079 0.000 2.163 15 Y HA -0.010 4.540 4.550 0.000 0.000 0.288 15 Y C 3.062 178.992 175.900 0.050 0.000 1.136 15 Y CA 0.838 58.987 58.100 0.082 0.000 1.147 15 Y CB -1.156 37.338 38.460 0.057 0.000 0.987 15 Y HN 0.444 nan 8.280 nan 0.000 0.509 16 A N 0.251 123.188 122.820 0.196 0.000 1.865 16 A HA -0.139 4.181 4.320 -0.000 0.000 0.217 16 A C 2.665 180.309 177.584 0.100 0.000 1.191 16 A CA 2.114 54.219 52.037 0.114 0.000 0.623 16 A CB -1.475 17.566 19.000 0.068 0.000 0.826 16 A HN 0.455 nan 8.150 nan 0.000 0.444 17 G N -1.014 107.831 108.800 0.075 0.000 2.408 17 G HA2 0.083 4.043 3.960 -0.000 0.000 0.217 17 G HA3 0.083 4.043 3.960 -0.000 0.000 0.217 17 G C 1.468 176.415 174.900 0.078 0.000 1.150 17 G CA 1.214 46.353 45.100 0.066 0.000 0.776 17 G HN 0.746 nan 8.290 nan 0.000 0.542 18 G N 0.345 109.175 108.800 0.050 0.000 2.422 18 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.218 18 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.218 18 G C 1.587 176.355 174.900 -0.220 0.000 1.140 18 G CA 1.162 46.096 45.100 -0.277 0.000 0.775 18 G HN 0.472 nan 8.290 nan 0.000 0.545 19 E N -0.169 120.004 120.200 -0.045 0.000 2.107 19 E HA -0.024 4.326 4.350 -0.000 0.000 0.191 19 E C 1.904 178.475 176.600 -0.049 0.000 0.982 19 E CA 0.389 56.755 56.400 -0.057 0.000 0.809 19 E CB -0.402 29.286 29.700 -0.021 0.000 0.756 19 E HN 0.318 nan 8.360 nan 0.000 0.459 20 F N 0.236 120.129 119.950 -0.095 0.000 2.186 20 F HA -0.103 4.424 4.527 0.000 0.000 0.299 20 F C 1.909 177.659 175.800 -0.083 0.000 1.090 20 F CA 1.061 59.010 58.000 -0.084 0.000 1.307 20 F CB -0.337 38.620 39.000 -0.072 0.000 1.019 20 F HN 0.183 nan 8.300 nan 0.000 0.489 21 L N 0.906 122.218 121.223 0.148 0.000 2.012 21 L HA -0.197 4.143 4.340 -0.000 0.000 0.210 21 L C 2.578 179.419 176.870 -0.049 0.000 1.073 21 L CA 2.068 56.940 54.840 0.053 0.000 0.748 21 L CB -0.995 41.046 42.059 -0.029 0.000 0.891 21 L HN 0.195 nan 8.230 nan 0.000 0.431 22 R N -0.655 119.776 120.500 -0.115 0.000 2.073 22 R HA -0.164 4.176 4.340 -0.000 0.000 0.234 22 R C 2.319 178.535 176.300 -0.140 0.000 1.134 22 R CA 2.058 58.080 56.100 -0.130 0.000 0.952 22 R CB -0.438 29.772 30.300 -0.150 0.000 0.850 22 R HN 0.481 nan 8.270 nan 0.000 0.433 23 L N 0.327 121.435 121.223 -0.192 0.000 2.017 23 L HA -0.139 4.201 4.340 -0.000 0.000 0.208 23 L C 2.783 179.541 176.870 -0.186 0.000 1.073 23 L CA 1.417 56.117 54.840 -0.234 0.000 0.745 23 L CB -0.628 41.204 42.059 -0.379 0.000 0.894 23 L HN 0.362 nan 8.230 nan 0.000 0.432 24 A N -0.058 122.643 122.820 -0.198 0.000 1.972 24 A HA -0.162 4.158 4.320 -0.000 0.000 0.219 24 A C 2.220 179.797 177.584 -0.011 0.000 1.169 24 A CA 1.328 53.324 52.037 -0.067 0.000 0.635 24 A CB -0.712 18.335 19.000 0.078 0.000 0.810 24 A HN 0.392 nan 8.150 nan 0.000 0.446 25 L N -0.485 120.718 121.223 -0.033 0.000 2.353 25 L HA -0.086 4.254 4.340 -0.000 0.000 0.220 25 L C 1.525 178.370 176.870 -0.041 0.000 1.133 25 L CA 1.111 55.932 54.840 -0.031 0.000 0.798 25 L CB -0.049 41.984 42.059 -0.044 0.000 0.922 25 L HN 0.270 nan 8.230 nan 0.000 0.445 26 S N -2.726 112.942 115.700 -0.055 0.000 2.602 26 S HA 0.109 4.579 4.470 -0.000 0.000 0.240 26 S C 0.142 174.688 174.600 -0.090 0.000 0.992 26 S CA -0.374 57.781 58.200 -0.076 0.000 0.971 26 S CB -0.156 62.986 63.200 -0.096 0.000 0.855 26 S HN 0.259 nan 8.310 nan 0.000 0.481 27 H N 3.696 122.669 119.070 -0.162 0.000 2.594 27 H HA 0.250 4.806 4.556 -0.000 0.000 0.304 27 H C -1.929 173.239 175.328 -0.268 0.000 1.068 27 H CA -1.859 54.055 56.048 -0.224 0.000 1.308 27 H CB 1.676 31.329 29.762 -0.181 0.000 1.409 27 H HN 0.026 nan 8.280 nan 0.000 0.460 28 P HA -0.166 nan 4.420 nan 0.000 0.219 28 P C 0.240 177.467 177.300 -0.123 0.000 1.146 28 P CA 1.155 64.074 63.100 -0.301 0.000 0.808 28 P CB 0.173 31.539 31.700 -0.556 0.000 0.779 29 Y N -0.532 119.717 120.300 -0.085 0.000 2.493 29 Y HA 0.369 4.918 4.550 -0.000 0.000 0.275 29 Y C 1.223 176.966 175.900 -0.262 0.000 1.183 29 Y CA -0.838 57.051 58.100 -0.352 0.000 1.258 29 Y CB -0.513 37.302 38.460 -1.076 0.000 1.108 29 Y HN -0.115 nan 8.280 nan 0.000 0.521 30 L N 0.475 121.693 121.223 -0.009 0.000 2.362 30 L HA 0.490 4.830 4.340 -0.000 0.000 0.271 30 L C -0.275 176.615 176.870 0.035 0.000 1.002 30 L CA -0.830 54.009 54.840 -0.001 0.000 0.818 30 L CB 2.903 44.907 42.059 -0.091 0.000 1.298 30 L HN -0.041 nan 8.230 nan 0.000 0.420 31 E N 2.327 122.558 120.200 0.051 0.000 2.235 31 E HA 0.344 4.694 4.350 -0.000 0.000 0.252 31 E C -1.466 175.158 176.600 0.040 0.000 0.886 31 E CA -0.664 55.760 56.400 0.040 0.000 0.767 31 E CB 1.909 31.633 29.700 0.040 0.000 1.205 31 E HN 0.332 nan 8.360 nan 0.000 0.421 32 V N 6.448 126.382 119.914 0.033 0.000 2.446 32 V HA 0.017 4.137 4.120 -0.000 0.000 0.276 32 V C 1.195 177.301 176.094 0.020 0.000 1.030 32 V CA 0.047 62.367 62.300 0.033 0.000 1.033 32 V CB 0.819 32.658 31.823 0.027 0.000 0.993 32 V HN 0.706 nan 8.190 nan 0.000 0.477 33 K N 3.228 123.641 120.400 0.022 0.000 2.054 33 K HA 0.196 4.516 4.320 -0.000 0.000 0.207 33 K C 0.464 177.071 176.600 0.012 0.000 1.031 33 K CA 0.942 57.239 56.287 0.017 0.000 0.952 33 K CB 0.217 32.730 32.500 0.022 0.000 0.775 33 K HN 0.675 nan 8.250 nan 0.000 0.447 34 Q N 0.424 120.235 119.800 0.018 0.000 2.394 34 Q HA 0.425 4.764 4.340 -0.000 0.000 0.273 34 Q C -1.171 174.849 176.000 0.034 0.000 1.089 34 Q CA -0.822 54.995 55.803 0.023 0.000 0.812 34 Q CB 2.967 31.727 28.738 0.036 0.000 1.353 34 Q HN 0.017 nan 8.270 nan 0.000 0.438 35 V N -1.680 118.265 119.914 0.052 0.000 2.525 35 V HA 0.736 4.856 4.120 -0.000 0.000 0.299 35 V C -0.247 175.993 176.094 0.242 0.000 1.034 35 V CA -0.726 61.645 62.300 0.118 0.000 0.863 35 V CB 1.209 33.075 31.823 0.072 0.000 0.999 35 V HN 0.872 nan 8.190 nan 0.000 0.423 36 T N 1.030 115.720 114.554 0.227 0.000 2.929 36 T HA 0.816 5.166 4.350 -0.000 0.000 0.284 36 T C -0.101 174.718 174.700 0.199 0.000 1.014 36 T CA -0.164 62.066 62.100 0.217 0.000 1.051 36 T CB 1.638 70.581 68.868 0.125 0.000 1.028 36 T HN 1.740 nan 8.240 nan 0.000 0.485 37 S N 0.671 116.450 115.700 0.132 0.000 2.586 37 S HA 0.319 4.788 4.470 -0.000 0.000 0.296 37 S C 0.465 175.077 174.600 0.021 0.000 1.120 37 S CA -0.839 57.358 58.200 -0.004 0.000 0.927 37 S CB 1.213 64.232 63.200 -0.302 0.000 1.114 37 S HN 0.848 nan 8.310 nan 0.000 0.453 38 R N 2.616 123.112 120.500 -0.007 0.000 2.062 38 R HA 0.152 4.492 4.340 -0.000 0.000 0.226 38 R C 2.209 178.457 176.300 -0.087 0.000 1.125 38 R CA 1.076 57.161 56.100 -0.024 0.000 0.966 38 R CB -0.148 30.137 30.300 -0.024 0.000 0.861 38 R HN 0.571 nan 8.270 nan 0.000 0.433 39 R N -0.063 120.344 120.500 -0.154 0.000 2.081 39 R HA -0.072 4.268 4.340 -0.000 0.000 0.235 39 R C 0.939 176.913 176.300 -0.544 0.000 1.131 39 R CA 1.273 57.142 56.100 -0.384 0.000 0.960 39 R CB -0.088 29.886 30.300 -0.544 0.000 0.856 39 R HN 0.173 nan 8.270 nan 0.000 0.436 40 F N 0.555 120.401 119.950 -0.173 0.000 2.750 40 F HA 0.364 4.891 4.527 -0.000 0.000 0.297 40 F C 0.497 176.279 175.800 -0.031 0.000 1.138 40 F CA -0.766 57.144 58.000 -0.149 0.000 1.346 40 F CB 0.201 39.028 39.000 -0.287 0.000 0.965 40 F HN -0.070 nan 8.300 nan 0.000 0.514 41 A N 0.391 123.259 122.820 0.081 0.000 2.548 41 A HA 0.409 4.729 4.320 -0.000 0.000 0.247 41 A C 1.549 179.186 177.584 0.089 0.000 1.067 41 A CA 0.959 53.069 52.037 0.121 0.000 0.757 41 A CB -0.593 18.437 19.000 0.050 0.000 0.996 41 A HN 1.026 nan 8.150 nan 0.000 0.504 42 G N 1.403 110.274 108.800 0.117 0.000 2.241 42 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.244 42 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.244 42 G C 0.128 175.039 174.900 0.019 0.000 0.998 42 G CA 0.306 45.433 45.100 0.044 0.000 0.621 42 G HN 0.797 nan 8.290 nan 0.000 0.519 43 E N 2.224 122.466 120.200 0.071 0.000 2.343 43 E HA 0.376 4.726 4.350 -0.000 0.000 0.269 43 E C -2.155 174.468 176.600 0.038 0.000 1.047 43 E CA -1.665 54.718 56.400 -0.027 0.000 0.874 43 E CB 1.266 30.917 29.700 -0.081 0.000 1.033 43 E HN 0.293 nan 8.360 nan 0.000 0.409 44 P HA -0.040 nan 4.420 nan 0.000 0.272 44 P C 1.246 178.470 177.300 -0.127 0.000 1.223 44 P CA -0.044 62.998 63.100 -0.096 0.000 0.784 44 P CB 0.690 32.362 31.700 -0.047 0.000 0.923 45 V N 0.308 120.067 119.914 -0.258 0.000 2.594 45 V HA -0.247 3.873 4.120 -0.000 0.000 0.253 45 V C 2.259 178.416 176.094 0.104 0.000 1.069 45 V CA 2.007 64.151 62.300 -0.260 0.000 1.082 45 V CB -2.097 29.529 31.823 -0.329 0.000 0.680 45 V HN 0.706 nan 8.190 nan 0.000 0.469 46 H N -1.281 117.852 119.070 0.105 0.000 2.561 46 H HA -0.093 4.463 4.556 -0.000 0.000 0.278 46 H C 1.918 177.328 175.328 0.137 0.000 1.014 46 H CA 1.282 57.399 56.048 0.116 0.000 1.211 46 H CB -0.508 29.298 29.762 0.073 0.000 1.365 46 H HN 0.516 nan 8.280 nan 0.000 0.594 47 F N 1.715 121.424 119.950 -0.402 0.000 2.293 47 F HA -0.047 4.480 4.527 -0.000 0.000 0.300 47 F C 1.710 177.409 175.800 -0.168 0.000 1.086 47 F CA 0.737 58.585 58.000 -0.252 0.000 1.375 47 F CB 0.129 39.031 39.000 -0.165 0.000 1.045 47 F HN 0.034 nan 8.300 nan 0.000 0.516 48 V N -1.547 118.305 119.914 -0.104 0.000 3.048 48 V HA 0.031 4.151 4.120 -0.000 0.000 0.241 48 V C -0.083 175.717 176.094 -0.490 0.000 1.129 48 V CA 0.360 62.383 62.300 -0.460 0.000 1.128 48 V CB -0.186 31.207 31.823 -0.717 0.000 0.849 48 V HN 0.090 nan 8.190 nan 0.000 0.475 49 H N 1.541 120.641 119.070 0.049 0.000 2.539 49 H HA 0.274 4.830 4.556 -0.000 0.000 0.247 49 H C -1.784 173.583 175.328 0.066 0.000 1.363 49 H CA -1.985 54.096 56.048 0.054 0.000 1.371 49 H CB 0.925 30.733 29.762 0.076 0.000 1.438 49 H HN 0.250 nan 8.280 nan 0.000 0.523 50 P HA -0.196 nan 4.420 nan 0.000 0.219 50 P C 1.167 178.513 177.300 0.078 0.000 1.146 50 P CA 1.021 64.182 63.100 0.102 0.000 0.808 50 P CB 0.398 32.120 31.700 0.036 0.000 0.779 51 N N 0.800 119.537 118.700 0.062 0.000 2.364 51 N HA -0.130 4.610 4.740 -0.000 0.000 0.183 51 N C 1.535 177.053 175.510 0.013 0.000 1.022 51 N CA 0.939 53.999 53.050 0.016 0.000 0.883 51 N CB -1.387 37.096 38.487 -0.007 0.000 0.965 51 N HN 0.278 nan 8.380 nan 0.000 0.438 52 L N -0.027 121.233 121.223 0.061 0.000 2.629 52 L HA 0.186 4.526 4.340 -0.000 0.000 0.230 52 L C 1.046 177.936 176.870 0.033 0.000 1.151 52 L CA -0.387 54.479 54.840 0.043 0.000 0.924 52 L CB -0.212 41.889 42.059 0.071 0.000 1.137 52 L HN 0.040 nan 8.230 nan 0.000 0.457 53 R N 1.013 121.516 120.500 0.005 0.000 2.538 53 R HA 0.089 4.429 4.340 -0.000 0.000 0.282 53 R C 1.187 177.398 176.300 -0.148 0.000 1.009 53 R CA 1.042 57.046 56.100 -0.160 0.000 1.063 53 R CB 0.226 30.421 30.300 -0.175 0.000 0.945 53 R HN 0.343 nan 8.270 nan 0.000 0.414 54 G N 3.759 112.445 108.800 -0.189 0.000 2.166 54 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.260 54 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.260 54 G C 0.682 175.543 174.900 -0.064 0.000 0.986 54 G CA 0.666 45.699 45.100 -0.112 0.000 0.683 54 G HN 0.733 nan 8.290 nan 0.000 0.527 55 R N -0.762 119.709 120.500 -0.049 0.000 2.365 55 R HA 0.333 4.673 4.340 -0.000 0.000 0.223 55 R C 0.735 177.019 176.300 -0.027 0.000 0.899 55 R CA 0.896 56.974 56.100 -0.037 0.000 1.059 55 R CB 0.887 31.163 30.300 -0.039 0.000 1.086 55 R HN 0.371 nan 8.270 nan 0.000 0.522 56 T N -1.045 113.499 114.554 -0.016 0.000 2.886 56 T HA 0.183 4.533 4.350 -0.000 0.000 0.330 56 T C -0.969 173.730 174.700 -0.002 0.000 1.488 56 T CA -0.765 61.327 62.100 -0.014 0.000 1.054 56 T CB 1.330 70.185 68.868 -0.022 0.000 1.348 56 T HN -0.094 nan 8.240 nan 0.000 0.489 57 N N 2.360 121.055 118.700 -0.009 0.000 2.270 57 N HA 0.238 4.978 4.740 -0.000 0.000 0.198 57 N C 0.334 175.831 175.510 -0.023 0.000 1.117 57 N CA -0.053 52.995 53.050 -0.003 0.000 0.845 57 N CB 0.010 38.495 38.487 -0.003 0.000 0.980 57 N HN 0.562 nan 8.380 nan 0.000 0.486 58 L N 1.066 122.260 121.223 -0.050 0.000 2.483 58 L HA 0.061 4.401 4.340 -0.000 0.000 0.276 58 L C 0.531 177.306 176.870 -0.158 0.000 1.213 58 L CA 0.665 55.446 54.840 -0.097 0.000 0.843 58 L CB 0.405 42.388 42.059 -0.127 0.000 1.107 58 L HN -0.172 nan 8.230 nan 0.000 0.487 59 K N 2.478 122.782 120.400 -0.160 0.000 2.422 59 K HA 0.452 4.772 4.320 -0.000 0.000 0.251 59 K C -1.138 175.367 176.600 -0.157 0.000 0.933 59 K CA -0.845 55.337 56.287 -0.174 0.000 0.798 59 K CB 1.988 34.458 32.500 -0.051 0.000 1.238 59 K HN 0.078 nan 8.250 nan 0.000 0.428 60 F N 1.664 121.639 119.950 0.042 0.000 2.518 60 F HA 0.098 4.625 4.527 -0.000 0.000 0.359 60 F C 0.803 176.627 175.800 0.040 0.000 1.118 60 F CA -0.361 57.672 58.000 0.055 0.000 1.287 60 F CB 0.492 39.547 39.000 0.092 0.000 1.132 60 F HN 0.133 nan 8.300 nan 0.000 0.587 61 V N 0.789 120.841 119.914 0.230 0.000 2.960 61 V HA 0.711 4.831 4.120 -0.000 0.000 0.315 61 V C -2.881 173.290 176.094 0.128 0.000 1.087 61 V CA -3.142 59.239 62.300 0.134 0.000 0.982 61 V CB 1.864 33.739 31.823 0.086 0.000 1.039 61 V HN 0.435 nan 8.190 nan 0.000 0.437 62 P HA 0.308 nan 4.420 nan 0.000 0.272 62 P C -2.140 175.206 177.300 0.077 0.000 1.223 62 P CA -1.468 61.674 63.100 0.070 0.000 0.784 62 P CB 0.241 31.967 31.700 0.042 0.000 0.923 63 P HA -0.161 nan 4.420 nan 0.000 0.221 63 P C 0.770 178.114 177.300 0.074 0.000 1.145 63 P CA 1.424 64.593 63.100 0.115 0.000 0.795 63 P CB 0.115 31.918 31.700 0.171 0.000 0.775 64 E N 0.159 120.385 120.200 0.043 0.000 2.204 64 E HA -0.117 4.233 4.350 -0.000 0.000 0.195 64 E C 1.700 178.310 176.600 0.016 0.000 0.990 64 E CA 0.938 57.347 56.400 0.015 0.000 0.821 64 E CB -0.558 29.147 29.700 0.009 0.000 0.750 64 E HN 0.183 nan 8.360 nan 0.000 0.477 65 K N 0.263 120.682 120.400 0.031 0.000 2.487 65 K HA 0.060 4.379 4.320 -0.000 0.000 0.192 65 K C 0.138 176.757 176.600 0.032 0.000 1.027 65 K CA -0.215 56.090 56.287 0.028 0.000 1.054 65 K CB -0.154 32.366 32.500 0.034 0.000 0.824 65 K HN 0.122 nan 8.250 nan 0.000 0.510 66 L N 2.401 123.648 121.223 0.040 0.000 2.513 66 L HA -0.012 4.328 4.340 -0.000 0.000 0.272 66 L C 0.089 176.976 176.870 0.028 0.000 1.187 66 L CA 0.685 55.554 54.840 0.047 0.000 0.895 66 L CB -0.021 42.086 42.059 0.079 0.000 1.147 66 L HN 0.094 nan 8.230 nan 0.000 0.483 67 E N 5.752 125.968 120.200 0.028 0.000 2.222 67 E HA 0.452 4.802 4.350 -0.000 0.000 0.267 67 E C -2.260 174.352 176.600 0.021 0.000 0.963 67 E CA -1.932 54.479 56.400 0.019 0.000 0.837 67 E CB 0.922 30.633 29.700 0.018 0.000 1.183 67 E HN 0.489 nan 8.360 nan 0.000 0.403 68 P HA 0.086 nan 4.420 nan 0.000 0.269 68 P C -1.312 176.000 177.300 0.021 0.000 1.217 68 P CA 0.205 63.316 63.100 0.018 0.000 0.783 68 P CB 0.669 32.378 31.700 0.015 0.000 0.898 69 A N 0.985 123.818 122.820 0.023 0.000 2.588 69 A HA 0.408 4.727 4.320 -0.000 0.000 0.290 69 A C 0.373 177.974 177.584 0.028 0.000 1.136 69 A CA -0.461 51.591 52.037 0.026 0.000 0.681 69 A CB 0.429 19.443 19.000 0.023 0.000 1.282 69 A HN 0.395 nan 8.150 nan 0.000 0.421 70 D N -0.266 120.156 120.400 0.036 0.000 2.123 70 D HA 0.074 4.713 4.640 -0.000 0.000 0.200 70 D C 0.266 176.587 176.300 0.034 0.000 0.976 70 D CA 1.847 55.870 54.000 0.039 0.000 0.831 70 D CB 0.061 40.896 40.800 0.059 0.000 0.974 70 D HN 0.467 nan 8.370 nan 0.000 0.469 71 I N 0.489 121.079 120.570 0.034 0.000 2.545 71 I HA 0.269 4.439 4.170 -0.000 0.000 0.292 71 I C -1.126 174.979 176.117 -0.020 0.000 1.040 71 I CA -0.972 60.338 61.300 0.017 0.000 1.068 71 I CB 2.878 40.901 38.000 0.039 0.000 1.251 71 I HN -0.234 nan 8.210 nan 0.000 0.424 72 L N 7.320 128.509 121.223 -0.055 0.000 2.349 72 L HA 0.598 4.938 4.340 -0.000 0.000 0.278 72 L C -1.005 175.738 176.870 -0.212 0.000 0.996 72 L CA -0.455 54.318 54.840 -0.112 0.000 0.825 72 L CB 1.787 43.794 42.059 -0.088 0.000 1.243 72 L HN 0.308 nan 8.230 nan 0.000 0.412 73 V N 6.426 126.161 119.914 -0.298 0.000 2.394 73 V HA 0.408 4.528 4.120 -0.000 0.000 0.282 73 V C -0.168 175.676 176.094 -0.416 0.000 1.031 73 V CA -0.445 61.590 62.300 -0.442 0.000 0.881 73 V CB 1.397 32.760 31.823 -0.767 0.000 0.982 73 V HN 0.549 nan 8.190 nan 0.000 0.451 74 L N 4.675 125.623 121.223 -0.457 0.000 2.265 74 L HA 0.704 5.044 4.340 -0.000 0.000 0.289 74 L C 0.536 177.192 176.870 -0.357 0.000 1.033 74 L CA 0.024 54.545 54.840 -0.532 0.000 0.814 74 L CB 1.486 42.987 42.059 -0.930 0.000 1.203 74 L HN 0.716 nan 8.230 nan 0.000 0.423 75 A N 5.407 128.059 122.820 -0.280 0.000 3.105 75 A HA 0.600 4.920 4.320 -0.000 0.000 0.297 75 A C -0.223 177.266 177.584 -0.159 0.000 0.977 75 A CA -0.336 51.596 52.037 -0.176 0.000 1.020 75 A CB -0.088 18.841 19.000 -0.119 0.000 1.098 75 A HN 0.586 nan 8.150 nan 0.000 0.497 76 L N 0.151 121.266 121.223 -0.179 0.000 2.387 76 L HA 0.447 4.787 4.340 -0.000 0.000 0.266 76 L C -2.111 174.678 176.870 -0.135 0.000 1.059 76 L CA -2.331 52.426 54.840 -0.138 0.000 0.801 76 L CB 0.815 42.798 42.059 -0.127 0.000 1.223 76 L HN 0.165 nan 8.230 nan 0.000 0.456 77 P HA 0.031 nan 4.420 nan 0.000 0.267 77 P C -1.041 176.203 177.300 -0.093 0.000 1.200 77 P CA -0.097 62.917 63.100 -0.142 0.000 0.772 77 P CB 0.199 31.866 31.700 -0.056 0.000 0.855 78 H N 0.892 119.992 119.070 0.051 0.000 3.064 78 H HA 0.200 4.756 4.556 -0.000 0.000 0.329 78 H C 1.720 177.065 175.328 0.028 0.000 1.020 78 H CA 1.503 57.578 56.048 0.046 0.000 1.402 78 H CB -0.153 29.668 29.762 0.098 0.000 1.379 78 H HN 0.810 nan 8.280 nan 0.000 0.594 79 G N 1.403 110.265 108.800 0.103 0.000 2.268 79 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.240 79 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.240 79 G C 1.240 176.147 174.900 0.011 0.000 1.010 79 G CA 0.434 45.542 45.100 0.014 0.000 0.618 79 G HN 0.495 nan 8.290 nan 0.000 0.516 80 V N 0.981 120.934 119.914 0.065 0.000 2.307 80 V HA 0.015 4.134 4.120 -0.000 0.000 0.245 80 V C 2.222 178.427 176.094 0.185 0.000 1.045 80 V CA 2.432 64.791 62.300 0.097 0.000 1.024 80 V CB -0.757 31.115 31.823 0.082 0.000 0.651 80 V HN 0.487 nan 8.190 nan 0.000 0.449 81 F N 1.982 121.951 119.950 0.032 0.000 2.161 81 F HA -0.142 4.385 4.527 -0.000 0.000 0.300 81 F C 2.231 178.195 175.800 0.273 0.000 1.089 81 F CA 1.186 59.254 58.000 0.113 0.000 1.282 81 F CB -0.789 38.248 39.000 0.062 0.000 1.010 81 F HN 0.076 nan 8.300 nan 0.000 0.485 82 A N 0.678 123.459 122.820 -0.064 0.000 1.933 82 A HA -0.167 4.153 4.320 -0.000 0.000 0.218 82 A C 2.364 179.925 177.584 -0.039 0.000 1.175 82 A CA 1.550 53.478 52.037 -0.182 0.000 0.628 82 A CB -0.662 17.966 19.000 -0.621 0.000 0.814 82 A HN 0.466 nan 8.150 nan 0.000 0.444 83 R N -0.471 120.025 120.500 -0.006 0.000 2.189 83 R HA -0.001 4.338 4.340 -0.000 0.000 0.218 83 R C 0.263 176.624 176.300 0.100 0.000 1.074 83 R CA 1.183 57.304 56.100 0.035 0.000 0.991 83 R CB 0.007 30.327 30.300 0.033 0.000 0.883 83 R HN 0.583 nan 8.270 nan 0.000 0.457 84 E N -0.478 119.827 120.200 0.174 0.000 3.157 84 E HA 0.042 4.392 4.350 -0.000 0.000 0.203 84 E C -0.193 176.567 176.600 0.267 0.000 0.982 84 E CA -0.326 56.199 56.400 0.209 0.000 1.217 84 E CB 0.288 30.154 29.700 0.278 0.000 1.123 84 E HN 0.102 nan 8.360 nan 0.000 0.457 85 F N 2.201 122.157 119.950 0.010 0.000 2.069 85 F HA -0.257 4.270 4.527 -0.000 0.000 0.298 85 F C 1.667 177.486 175.800 0.032 0.000 1.113 85 F CA 1.959 59.894 58.000 -0.109 0.000 1.214 85 F CB 0.260 39.122 39.000 -0.230 0.000 0.978 85 F HN 0.082 nan 8.300 nan 0.000 0.474 86 D N -0.153 120.329 120.400 0.137 0.000 2.149 86 D HA -0.227 4.413 4.640 -0.000 0.000 0.198 86 D C 2.355 178.622 176.300 -0.055 0.000 0.990 86 D CA 1.289 55.318 54.000 0.048 0.000 0.839 86 D CB -0.555 40.303 40.800 0.096 0.000 0.948 86 D HN 0.344 nan 8.370 nan 0.000 0.460 87 R N -0.273 120.173 120.500 -0.089 0.000 2.073 87 R HA -0.176 4.164 4.340 -0.000 0.000 0.234 87 R C 1.994 178.122 176.300 -0.287 0.000 1.134 87 R CA 1.253 57.216 56.100 -0.229 0.000 0.952 87 R CB -0.232 29.834 30.300 -0.390 0.000 0.850 87 R HN 0.223 nan 8.270 nan 0.000 0.433 88 Y N 0.425 120.713 120.300 -0.021 0.000 2.314 88 Y HA -0.022 4.528 4.550 -0.000 0.000 0.294 88 Y C 2.747 178.574 175.900 -0.122 0.000 1.119 88 Y CA 1.178 59.254 58.100 -0.039 0.000 1.179 88 Y CB -0.145 38.332 38.460 0.028 0.000 1.025 88 Y HN 0.228 nan 8.280 nan 0.000 0.541 89 S N -0.109 115.510 115.700 -0.134 0.000 2.442 89 S HA -0.138 4.332 4.470 -0.000 0.000 0.236 89 S C 2.030 176.600 174.600 -0.050 0.000 1.007 89 S CA 0.764 58.812 58.200 -0.254 0.000 0.965 89 S CB -0.591 62.199 63.200 -0.684 0.000 0.773 89 S HN 0.328 nan 8.310 nan 0.000 0.504 90 A N 1.114 123.913 122.820 -0.036 0.000 2.167 90 A HA 0.406 4.726 4.320 -0.000 0.000 0.214 90 A C 2.015 179.605 177.584 0.010 0.000 1.151 90 A CA 0.362 52.401 52.037 0.003 0.000 0.735 90 A CB -0.546 18.447 19.000 -0.010 0.000 0.802 90 A HN 0.555 nan 8.150 nan 0.000 0.467 91 L N -1.364 119.866 121.223 0.011 0.000 2.418 91 L HA 0.268 4.608 4.340 -0.000 0.000 0.218 91 L C 0.947 177.832 176.870 0.025 0.000 1.125 91 L CA 0.636 55.487 54.840 0.020 0.000 0.835 91 L CB -0.187 41.894 42.059 0.036 0.000 0.953 91 L HN 0.411 nan 8.230 nan 0.000 0.454 92 A N -1.093 121.747 122.820 0.033 0.000 2.604 92 A HA 0.522 4.842 4.320 -0.000 0.000 0.295 92 A C -2.215 175.413 177.584 0.073 0.000 1.067 92 A CA -0.742 51.319 52.037 0.040 0.000 0.683 92 A CB 0.782 19.797 19.000 0.025 0.000 1.281 92 A HN -0.200 nan 8.150 nan 0.000 0.407 93 P HA 0.052 nan 4.420 nan 0.000 0.222 93 P C 0.229 177.596 177.300 0.113 0.000 1.153 93 P CA 0.871 64.016 63.100 0.076 0.000 0.798 93 P CB 0.165 31.876 31.700 0.019 0.000 0.796 94 V N 2.093 122.058 119.914 0.085 0.000 2.370 94 V HA 0.278 4.398 4.120 -0.000 0.000 0.283 94 V C 0.235 176.387 176.094 0.097 0.000 1.023 94 V CA -0.530 61.826 62.300 0.094 0.000 0.857 94 V CB 1.521 33.361 31.823 0.029 0.000 0.985 94 V HN -0.078 nan 8.190 nan 0.000 0.443 95 L N 5.506 126.820 121.223 0.153 0.000 2.356 95 L HA 0.637 4.977 4.340 -0.000 0.000 0.277 95 L C -0.769 176.165 176.870 0.107 0.000 0.996 95 L CA -0.788 54.084 54.840 0.053 0.000 0.822 95 L CB 2.178 44.208 42.059 -0.049 0.000 1.256 95 L HN 0.333 nan 8.230 nan 0.000 0.413 96 V N 1.445 121.363 119.914 0.006 0.000 2.284 96 V HA 0.197 4.316 4.120 -0.000 0.000 0.274 96 V C -0.585 175.478 176.094 -0.051 0.000 1.023 96 V CA -0.437 61.880 62.300 0.027 0.000 0.808 96 V CB 1.425 33.209 31.823 -0.066 0.000 1.035 96 V HN 0.639 nan 8.190 nan 0.000 0.445 97 D N 3.986 124.442 120.400 0.094 0.000 2.313 97 D HA 0.345 4.984 4.640 -0.000 0.000 0.239 97 D C 0.816 177.139 176.300 0.039 0.000 1.142 97 D CA -0.226 53.769 54.000 -0.010 0.000 0.847 97 D CB 1.508 42.377 40.800 0.115 0.000 1.082 97 D HN 0.397 nan 8.370 nan 0.000 0.480 98 L N 2.354 123.559 121.223 -0.030 0.000 2.558 98 L HA 0.073 4.413 4.340 -0.000 0.000 0.225 98 L C 1.390 178.321 176.870 0.102 0.000 1.128 98 L CA -0.090 54.768 54.840 0.029 0.000 0.868 98 L CB -0.532 41.515 42.059 -0.020 0.000 1.006 98 L HN 0.337 nan 8.230 nan 0.000 0.454 99 S N 0.099 115.863 115.700 0.107 0.000 2.640 99 S HA 0.380 4.850 4.470 -0.000 0.000 0.262 99 S C 1.081 175.842 174.600 0.268 0.000 1.232 99 S CA -0.021 58.319 58.200 0.233 0.000 0.988 99 S CB 1.579 64.890 63.200 0.185 0.000 1.034 99 S HN 0.107 nan 8.310 nan 0.000 0.569 100 A N -0.302 122.706 122.820 0.314 0.000 2.275 100 A HA 0.193 4.513 4.320 -0.000 0.000 0.212 100 A C 1.290 178.796 177.584 -0.130 0.000 1.201 100 A CA 0.278 52.318 52.037 0.004 0.000 0.843 100 A CB -0.796 18.024 19.000 -0.299 0.000 0.873 100 A HN 0.781 nan 8.150 nan 0.000 0.492 101 D N -0.115 120.196 120.400 -0.147 0.000 2.158 101 D HA -0.157 4.483 4.640 -0.000 0.000 0.197 101 D C 0.188 175.936 176.300 -0.920 0.000 0.995 101 D CA 1.570 55.246 54.000 -0.539 0.000 0.846 101 D CB -0.214 40.221 40.800 -0.608 0.000 0.941 101 D HN 0.554 nan 8.370 nan 0.000 0.456 102 F N -0.989 118.853 119.950 -0.181 0.000 2.810 102 F HA 0.359 4.886 4.527 -0.000 0.000 0.353 102 F C 1.486 177.250 175.800 -0.061 0.000 1.227 102 F CA -0.513 57.323 58.000 -0.273 0.000 1.210 102 F CB 0.387 38.888 39.000 -0.832 0.000 1.039 102 F HN -0.271 nan 8.300 nan 0.000 0.509 103 R N -0.065 120.513 120.500 0.131 0.000 2.127 103 R HA 0.202 4.542 4.340 -0.000 0.000 0.217 103 R C 0.345 176.739 176.300 0.158 0.000 1.074 103 R CA 0.652 56.912 56.100 0.267 0.000 0.991 103 R CB 0.228 30.718 30.300 0.316 0.000 0.895 103 R HN 0.217 nan 8.270 nan 0.000 0.450 104 L N 0.300 121.584 121.223 0.101 0.000 2.343 104 L HA 0.171 4.511 4.340 -0.000 0.000 0.275 104 L C 1.226 178.115 176.870 0.032 0.000 1.056 104 L CA -0.437 54.443 54.840 0.066 0.000 0.804 104 L CB 1.763 43.919 42.059 0.162 0.000 1.203 104 L HN -0.201 nan 8.230 nan 0.000 0.440 105 K N -0.595 119.812 120.400 0.013 0.000 2.099 105 K HA -0.028 4.292 4.320 -0.000 0.000 0.203 105 K C 0.274 176.876 176.600 0.004 0.000 1.047 105 K CA 0.469 56.758 56.287 0.003 0.000 0.963 105 K CB -0.142 32.353 32.500 -0.009 0.000 0.759 105 K HN 0.714 nan 8.250 nan 0.000 0.451 106 D N 0.752 121.170 120.400 0.030 0.000 2.346 106 D HA 0.123 4.763 4.640 -0.000 0.000 0.260 106 D C -2.051 174.293 176.300 0.073 0.000 1.252 106 D CA -2.325 51.702 54.000 0.045 0.000 0.895 106 D CB 1.484 42.321 40.800 0.061 0.000 1.097 106 D HN -0.060 nan 8.370 nan 0.000 0.489 107 P HA -0.119 nan 4.420 nan 0.000 0.218 107 P C 0.930 178.313 177.300 0.138 0.000 1.148 107 P CA 0.846 63.975 63.100 0.048 0.000 0.822 107 P CB 0.426 32.125 31.700 -0.003 0.000 0.784 108 E N -1.106 119.156 120.200 0.105 0.000 2.216 108 E HA -0.057 4.293 4.350 -0.000 0.000 0.192 108 E C 1.805 178.479 176.600 0.124 0.000 0.988 108 E CA 0.484 56.945 56.400 0.100 0.000 0.834 108 E CB -0.731 29.004 29.700 0.058 0.000 0.772 108 E HN 0.193 nan 8.360 nan 0.000 0.479 109 L N 0.135 121.452 121.223 0.157 0.000 2.109 109 L HA -0.126 4.214 4.340 -0.000 0.000 0.207 109 L C 2.243 179.301 176.870 0.314 0.000 1.086 109 L CA 1.432 56.395 54.840 0.205 0.000 0.760 109 L CB -0.692 41.488 42.059 0.201 0.000 0.910 109 L HN 0.060 nan 8.230 nan 0.000 0.437 110 Y N 0.379 120.803 120.300 0.207 0.000 2.145 110 Y HA -0.280 4.270 4.550 -0.000 0.000 0.286 110 Y C 2.913 178.992 175.900 0.298 0.000 1.145 110 Y CA 2.239 60.516 58.100 0.295 0.000 1.148 110 Y CB -0.209 38.358 38.460 0.179 0.000 0.981 110 Y HN 0.185 nan 8.280 nan 0.000 0.507 111 R N 0.423 121.098 120.500 0.292 0.000 2.091 111 R HA -0.235 4.105 4.340 -0.000 0.000 0.238 111 R C 2.591 178.882 176.300 -0.016 0.000 1.136 111 R CA 1.839 58.025 56.100 0.143 0.000 0.959 111 R CB -0.392 29.991 30.300 0.139 0.000 0.856 111 R HN 0.378 nan 8.270 nan 0.000 0.437 112 R N -0.841 119.622 120.500 -0.061 0.000 2.105 112 R HA -0.196 4.144 4.340 -0.000 0.000 0.239 112 R C 1.112 177.150 176.300 -0.437 0.000 1.135 112 R CA 1.913 57.854 56.100 -0.265 0.000 0.967 112 R CB -0.144 29.936 30.300 -0.366 0.000 0.861 112 R HN 0.350 nan 8.270 nan 0.000 0.442 113 Y N -2.533 117.646 120.300 -0.202 0.000 2.481 113 Y HA 0.126 4.676 4.550 -0.000 0.000 0.258 113 Y C 0.548 175.991 175.900 -0.762 0.000 1.103 113 Y CA 0.209 58.035 58.100 -0.456 0.000 1.287 113 Y CB 0.648 38.788 38.460 -0.532 0.000 1.108 113 Y HN 0.043 nan 8.280 nan 0.000 0.529 114 Y N -0.915 119.202 120.300 -0.305 0.000 2.563 114 Y HA 0.491 5.040 4.550 -0.000 0.000 0.250 114 Y C 1.143 176.885 175.900 -0.263 0.000 1.126 114 Y CA -0.167 57.675 58.100 -0.429 0.000 1.231 114 Y CB 0.931 38.770 38.460 -1.035 0.000 1.288 114 Y HN -0.022 nan 8.280 nan 0.000 0.537 115 G N 1.421 110.193 108.800 -0.046 0.000 2.746 115 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.685 115 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.685 115 G C -0.582 174.411 174.900 0.155 0.000 1.350 115 G CA -0.672 44.448 45.100 0.034 0.000 0.837 115 G HN 0.217 nan 8.290 nan 0.000 0.564 116 E N 0.189 120.475 120.200 0.144 0.000 2.558 116 E HA 0.051 4.401 4.350 -0.000 0.000 0.255 116 E C 0.578 177.321 176.600 0.239 0.000 0.968 116 E CA -0.255 56.258 56.400 0.189 0.000 0.939 116 E CB 0.197 29.959 29.700 0.105 0.000 0.921 116 E HN 0.541 nan 8.360 nan 0.000 0.477 117 H N 6.389 125.561 119.070 0.170 0.000 2.764 117 H HA 0.060 4.616 4.556 -0.000 0.000 0.341 117 H C -1.671 173.608 175.328 -0.081 0.000 1.072 117 H CA -1.781 54.222 56.048 -0.076 0.000 1.444 117 H CB 1.457 30.948 29.762 -0.452 0.000 1.458 117 H HN 0.516 nan 8.280 nan 0.000 0.572 118 P HA -0.013 nan 4.420 nan 0.000 0.227 118 P C 0.160 177.518 177.300 0.096 0.000 1.161 118 P CA 0.712 63.821 63.100 0.016 0.000 0.788 118 P CB 0.831 32.493 31.700 -0.064 0.000 0.822 119 R N 0.187 120.848 120.500 0.269 0.000 2.738 119 R HA 0.242 4.582 4.340 -0.000 0.000 0.280 119 R C -1.868 174.373 176.300 -0.097 0.000 1.456 119 R CA -1.725 54.425 56.100 0.084 0.000 1.612 119 R CB 0.380 30.689 30.300 0.016 0.000 1.286 119 R HN 0.200 nan 8.270 nan 0.000 0.660 120 P HA -0.161 nan 4.420 nan 0.000 0.217 120 P C 0.314 177.496 177.300 -0.197 0.000 1.148 120 P CA 1.116 64.060 63.100 -0.261 0.000 0.828 120 P CB 0.434 32.074 31.700 -0.099 0.000 0.783 121 D N -0.405 119.930 120.400 -0.109 0.000 2.310 121 D HA -0.023 4.617 4.640 -0.000 0.000 0.212 121 D C 1.988 178.251 176.300 -0.062 0.000 0.965 121 D CA 0.592 54.551 54.000 -0.067 0.000 0.879 121 D CB -0.338 40.441 40.800 -0.034 0.000 0.921 121 D HN 0.282 nan 8.370 nan 0.000 0.510 122 L N 0.148 121.309 121.223 -0.103 0.000 2.395 122 L HA 0.048 4.387 4.340 -0.000 0.000 0.218 122 L C 0.912 177.806 176.870 0.040 0.000 1.130 122 L CA 0.066 54.874 54.840 -0.053 0.000 0.826 122 L CB -0.044 41.880 42.059 -0.225 0.000 0.941 122 L HN -0.083 nan 8.230 nan 0.000 0.451 123 L N 0.374 121.550 121.223 -0.077 0.000 2.455 123 L HA 0.144 4.484 4.340 -0.000 0.000 0.272 123 L C 1.266 178.157 176.870 0.035 0.000 1.174 123 L CA 0.722 55.539 54.840 -0.039 0.000 0.869 123 L CB 0.361 42.301 42.059 -0.200 0.000 1.130 123 L HN 0.331 nan 8.230 nan 0.000 0.474 124 G N 2.584 111.445 108.800 0.102 0.000 2.195 124 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.224 124 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.224 124 G C 1.098 176.065 174.900 0.111 0.000 0.990 124 G CA 0.094 45.240 45.100 0.076 0.000 0.639 124 G HN 0.658 nan 8.290 nan 0.000 0.514 125 R N -0.958 119.665 120.500 0.206 0.000 2.128 125 R HA 0.322 4.662 4.340 -0.000 0.000 0.211 125 R C 0.633 177.087 176.300 0.257 0.000 1.067 125 R CA 0.216 56.438 56.100 0.203 0.000 1.010 125 R CB 0.070 30.541 30.300 0.286 0.000 0.922 125 R HN 0.299 nan 8.270 nan 0.000 0.457 126 F N 0.830 120.933 119.950 0.255 0.000 2.418 126 F HA 0.119 4.646 4.527 -0.000 0.000 0.341 126 F C 0.511 176.422 175.800 0.184 0.000 1.120 126 F CA -0.449 57.722 58.000 0.285 0.000 1.232 126 F CB 0.862 40.039 39.000 0.296 0.000 1.175 126 F HN -0.333 nan 8.300 nan 0.000 0.569 127 V N 4.107 124.198 119.914 0.296 0.000 2.407 127 V HA 0.066 4.186 4.120 -0.000 0.000 0.278 127 V C -0.560 175.694 176.094 0.267 0.000 1.037 127 V CA -0.999 61.411 62.300 0.183 0.000 0.900 127 V CB 0.690 32.572 31.823 0.097 0.000 0.983 127 V HN 0.496 nan 8.190 nan 0.000 0.459 128 Y N 4.286 124.627 120.300 0.069 0.000 2.745 128 Y HA 0.211 4.761 4.550 -0.000 0.000 0.335 128 Y C 0.990 177.010 175.900 0.201 0.000 1.212 128 Y CA -0.257 57.922 58.100 0.132 0.000 1.535 128 Y CB 0.449 38.962 38.460 0.088 0.000 1.220 128 Y HN 0.738 nan 8.280 nan 0.000 0.531 129 A N 6.696 129.467 122.820 -0.083 0.000 3.026 129 A HA 0.424 4.744 4.320 -0.000 0.000 0.272 129 A C -0.745 176.725 177.584 -0.190 0.000 1.782 129 A CA -0.205 51.819 52.037 -0.022 0.000 1.451 129 A CB -1.082 18.006 19.000 0.147 0.000 1.081 129 A HN 0.461 nan 8.150 nan 0.000 0.611 130 V N 3.569 123.453 119.914 -0.051 0.000 2.327 130 V HA 0.176 4.296 4.120 -0.000 0.000 0.272 130 V C -1.828 174.262 176.094 -0.007 0.000 1.019 130 V CA -0.954 61.279 62.300 -0.111 0.000 0.814 130 V CB 1.513 33.281 31.823 -0.093 0.000 1.040 130 V HN 0.461 nan 8.190 nan 0.000 0.440 131 P HA -0.163 nan 4.420 nan 0.000 0.216 131 P C 1.255 178.576 177.300 0.034 0.000 1.150 131 P CA 1.204 64.343 63.100 0.065 0.000 0.843 131 P CB 0.404 32.163 31.700 0.098 0.000 0.787 132 E N -1.768 118.431 120.200 -0.002 0.000 2.401 132 E HA -0.108 4.242 4.350 -0.000 0.000 0.199 132 E C 1.382 177.960 176.600 -0.037 0.000 1.023 132 E CA 0.821 57.237 56.400 0.027 0.000 0.859 132 E CB -0.465 29.220 29.700 -0.026 0.000 0.780 132 E HN 0.209 nan 8.360 nan 0.000 0.523 133 L N -2.096 118.978 121.223 -0.248 0.000 2.600 133 L HA 0.119 4.459 4.340 -0.000 0.000 0.213 133 L C 0.185 176.722 176.870 -0.555 0.000 1.045 133 L CA 0.701 55.166 54.840 -0.625 0.000 0.863 133 L CB 0.321 41.700 42.059 -1.134 0.000 1.189 133 L HN 0.061 nan 8.230 nan 0.000 0.484 134 Y N -1.211 119.100 120.300 0.018 0.000 2.699 134 Y HA 0.348 4.898 4.550 -0.000 0.000 0.282 134 Y C 1.733 177.666 175.900 0.055 0.000 1.058 134 Y CA -0.668 57.460 58.100 0.046 0.000 1.194 134 Y CB -0.275 38.228 38.460 0.072 0.000 1.193 134 Y HN -0.010 nan 8.280 nan 0.000 0.562 135 R N 0.829 121.419 120.500 0.150 0.000 2.083 135 R HA -0.235 4.105 4.340 -0.000 0.000 0.237 135 R C 1.959 178.328 176.300 0.114 0.000 1.137 135 R CA 2.183 58.358 56.100 0.124 0.000 0.951 135 R CB 0.170 30.530 30.300 0.100 0.000 0.851 135 R HN 0.290 nan 8.270 nan 0.000 0.434 136 E N 0.437 120.705 120.200 0.113 0.000 2.038 136 E HA -0.166 4.184 4.350 -0.000 0.000 0.195 136 E C 1.730 178.378 176.600 0.080 0.000 1.000 136 E CA 2.027 58.480 56.400 0.088 0.000 0.803 136 E CB -0.398 29.355 29.700 0.088 0.000 0.750 136 E HN 0.467 nan 8.360 nan 0.000 0.448 137 A N 0.159 123.043 122.820 0.107 0.000 1.972 137 A HA -0.106 4.214 4.320 -0.000 0.000 0.219 137 A C 2.350 179.969 177.584 0.059 0.000 1.169 137 A CA 1.311 53.390 52.037 0.070 0.000 0.635 137 A CB -0.659 18.379 19.000 0.063 0.000 0.810 137 A HN 0.340 nan 8.150 nan 0.000 0.446 138 L N -0.834 120.445 121.223 0.093 0.000 2.201 138 L HA -0.161 4.178 4.340 -0.000 0.000 0.212 138 L C 2.405 179.297 176.870 0.036 0.000 1.105 138 L CA 1.267 56.153 54.840 0.078 0.000 0.775 138 L CB -0.335 41.789 42.059 0.109 0.000 0.913 138 L HN 0.349 nan 8.230 nan 0.000 0.440 139 K N -0.131 120.287 120.400 0.031 0.000 2.152 139 K HA -0.108 4.212 4.320 -0.000 0.000 0.206 139 K C 1.627 178.212 176.600 -0.025 0.000 1.048 139 K CA 1.246 57.534 56.287 0.001 0.000 0.933 139 K CB -0.218 32.288 32.500 0.011 0.000 0.721 139 K HN 0.383 nan 8.250 nan 0.000 0.447 140 G N -0.248 108.538 108.800 -0.022 0.000 3.575 140 G HA2 0.305 4.265 3.960 -0.000 0.000 0.273 140 G HA3 0.305 4.265 3.960 -0.000 0.000 0.273 140 G C -0.331 174.528 174.900 -0.069 0.000 1.053 140 G CA -0.244 44.827 45.100 -0.049 0.000 0.803 140 G HN 0.198 nan 8.290 nan 0.000 0.528 141 A N 0.343 123.134 122.820 -0.048 0.000 2.269 141 A HA 0.545 4.865 4.320 -0.000 0.000 0.302 141 A C 0.467 178.010 177.584 -0.068 0.000 1.266 141 A CA -0.376 51.627 52.037 -0.057 0.000 0.894 141 A CB 0.737 19.741 19.000 0.006 0.000 1.147 141 A HN 0.052 nan 8.150 nan 0.000 0.537 142 D N 1.241 121.555 120.400 -0.144 0.000 2.305 142 D HA 0.042 4.682 4.640 -0.000 0.000 0.206 142 D C -0.519 175.817 176.300 0.061 0.000 0.974 142 D CA 1.096 55.028 54.000 -0.115 0.000 0.871 142 D CB 0.235 40.875 40.800 -0.266 0.000 0.947 142 D HN 0.636 nan 8.370 nan 0.000 0.516 143 W N 1.333 122.447 121.300 -0.310 0.000 2.362 143 W HA 0.494 5.154 4.660 -0.000 0.000 0.316 143 W C -0.470 175.885 176.519 -0.272 0.000 1.024 143 W CA -1.185 55.794 57.345 -0.609 0.000 1.270 143 W CB -0.034 28.543 29.460 -1.471 0.000 1.273 143 W HN -0.290 nan 8.180 nan 0.000 0.424 144 I N 3.452 124.180 120.570 0.263 0.000 2.378 144 I HA 0.524 4.694 4.170 -0.000 0.000 0.291 144 I C 0.262 176.695 176.117 0.526 0.000 0.992 144 I CA -0.878 60.629 61.300 0.344 0.000 1.154 144 I CB 1.393 39.521 38.000 0.214 0.000 1.315 144 I HN 0.362 nan 8.210 nan 0.000 0.448 145 A N 5.234 128.352 122.820 0.496 0.000 2.258 145 A HA 0.698 5.018 4.320 -0.000 0.000 0.316 145 A C 0.382 178.095 177.584 0.215 0.000 1.279 145 A CA -0.501 51.764 52.037 0.381 0.000 0.876 145 A CB 0.523 19.761 19.000 0.397 0.000 1.170 145 A HN 0.831 nan 8.150 nan 0.000 0.520 146 G N 1.176 110.091 108.800 0.191 0.000 2.554 146 G HA2 0.533 4.493 3.960 -0.000 0.000 0.238 146 G HA3 0.533 4.493 3.960 -0.000 0.000 0.238 146 G C 0.352 175.327 174.900 0.125 0.000 1.259 146 G CA 0.408 45.645 45.100 0.228 0.000 0.843 146 G HN 1.387 nan 8.290 nan 0.000 0.582 147 A N 0.447 123.303 122.820 0.060 0.000 2.269 147 A HA 0.834 5.154 4.320 -0.000 0.000 0.319 147 A C 0.873 178.478 177.584 0.035 0.000 1.110 147 A CA 0.078 51.983 52.037 -0.218 0.000 0.847 147 A CB 0.805 19.348 19.000 -0.761 0.000 1.161 147 A HN 1.419 nan 8.150 nan 0.000 0.497 148 G N -1.213 107.541 108.800 -0.077 0.000 2.544 148 G HA2 0.289 4.249 3.960 -0.000 0.000 0.242 148 G HA3 0.289 4.249 3.960 -0.000 0.000 0.242 148 G C 1.175 176.003 174.900 -0.120 0.000 1.247 148 G CA 0.169 45.121 45.100 -0.246 0.000 0.840 148 G HN 1.480 nan 8.290 nan 0.000 0.578 149 C N 0.946 120.311 119.300 0.107 0.000 2.432 149 C HA -0.078 4.382 4.460 -0.000 0.000 0.277 149 C C 2.406 177.449 174.990 0.089 0.000 1.249 149 C CA 0.780 59.880 59.018 0.135 0.000 1.725 149 C CB -1.045 26.800 27.740 0.174 0.000 2.028 149 C HN 0.682 nan 8.230 nan 0.000 0.477 150 N N 2.462 121.264 118.700 0.170 0.000 2.244 150 N HA -0.038 4.701 4.740 -0.000 0.000 0.183 150 N C 2.064 177.592 175.510 0.031 0.000 1.016 150 N CA 1.842 54.972 53.050 0.134 0.000 0.866 150 N CB -0.612 38.003 38.487 0.213 0.000 0.980 150 N HN 0.707 nan 8.380 nan 0.000 0.430 151 A N 0.821 123.571 122.820 -0.117 0.000 1.902 151 A HA -0.118 4.202 4.320 -0.000 0.000 0.217 151 A C 2.420 179.999 177.584 -0.009 0.000 1.181 151 A CA 1.897 53.883 52.037 -0.084 0.000 0.623 151 A CB -1.074 17.832 19.000 -0.157 0.000 0.818 151 A HN 0.262 nan 8.150 nan 0.000 0.443 152 T N 0.336 114.864 114.554 -0.043 0.000 2.652 152 T HA -0.067 4.283 4.350 -0.000 0.000 0.267 152 T C 2.247 176.953 174.700 0.010 0.000 1.039 152 T CA 1.816 63.886 62.100 -0.051 0.000 1.153 152 T CB -0.516 68.302 68.868 -0.083 0.000 0.863 152 T HN 0.609 nan 8.240 nan 0.000 0.428 153 A N 1.229 124.068 122.820 0.031 0.000 1.902 153 A HA -0.137 4.183 4.320 -0.000 0.000 0.217 153 A C 2.570 180.195 177.584 0.069 0.000 1.181 153 A CA 2.188 54.258 52.037 0.054 0.000 0.623 153 A CB -1.258 17.775 19.000 0.054 0.000 0.818 153 A HN 0.496 nan 8.150 nan 0.000 0.443 154 T N 0.450 115.038 114.554 0.057 0.000 2.737 154 T HA -0.061 4.289 4.350 -0.000 0.000 0.265 154 T C 1.835 176.591 174.700 0.093 0.000 1.038 154 T CA 1.431 63.569 62.100 0.064 0.000 1.144 154 T CB -0.378 68.513 68.868 0.039 0.000 0.866 154 T HN 0.349 nan 8.240 nan 0.000 0.434 155 L N 0.408 121.688 121.223 0.094 0.000 2.046 155 L HA -0.027 4.313 4.340 -0.000 0.000 0.208 155 L C 2.485 179.476 176.870 0.201 0.000 1.077 155 L CA 1.096 56.013 54.840 0.129 0.000 0.747 155 L CB -0.575 41.548 42.059 0.106 0.000 0.896 155 L HN 0.251 nan 8.230 nan 0.000 0.432 156 L N -0.718 120.611 121.223 0.177 0.000 2.093 156 L HA -0.109 4.231 4.340 -0.000 0.000 0.208 156 L C 2.603 179.717 176.870 0.407 0.000 1.085 156 L CA 1.295 56.297 54.840 0.269 0.000 0.755 156 L CB -1.007 41.110 42.059 0.097 0.000 0.904 156 L HN 0.316 nan 8.230 nan 0.000 0.435 157 G N -0.269 108.699 108.800 0.281 0.000 2.403 157 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.216 157 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.216 157 G C 1.592 176.686 174.900 0.324 0.000 1.154 157 G CA 0.278 45.564 45.100 0.311 0.000 0.784 157 G HN 0.214 nan 8.290 nan 0.000 0.538 158 L N -1.383 119.965 121.223 0.207 0.000 2.253 158 L HA 0.160 4.500 4.340 -0.000 0.000 0.205 158 L C 2.422 179.320 176.870 0.047 0.000 1.078 158 L CA 0.198 55.092 54.840 0.091 0.000 0.805 158 L CB -0.480 41.607 42.059 0.048 0.000 0.963 158 L HN 0.180 nan 8.230 nan 0.000 0.459 159 Y N 2.482 122.795 120.300 0.022 0.000 2.030 159 Y HA -0.267 4.283 4.550 -0.000 0.000 0.272 159 Y C -0.507 175.298 175.900 -0.158 0.000 1.185 159 Y CA 2.294 60.372 58.100 -0.037 0.000 1.120 159 Y CB -1.721 36.759 38.460 0.034 0.000 0.955 159 Y HN 0.094 nan 8.280 nan 0.000 0.495 160 P HA -0.206 nan 4.420 nan 0.000 0.216 160 P C 1.850 178.747 177.300 -0.672 0.000 1.150 160 P CA 2.246 64.931 63.100 -0.691 0.000 0.843 160 P CB -0.202 31.058 31.700 -0.734 0.000 0.787 161 L N -1.822 119.030 121.223 -0.617 0.000 2.056 161 L HA -0.144 4.196 4.340 -0.000 0.000 0.207 161 L C 2.454 179.039 176.870 -0.476 0.000 1.078 161 L CA 1.348 55.832 54.840 -0.593 0.000 0.749 161 L CB -0.993 40.767 42.059 -0.498 0.000 0.901 161 L HN -0.027 nan 8.230 nan 0.000 0.433 162 L N -0.199 120.799 121.223 -0.376 0.000 2.156 162 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 162 L C 2.705 179.387 176.870 -0.313 0.000 1.095 162 L CA 0.972 55.638 54.840 -0.289 0.000 0.770 162 L CB -0.406 41.541 42.059 -0.187 0.000 0.914 162 L HN 0.250 nan 8.230 nan 0.000 0.439 163 K N 0.743 120.862 120.400 -0.469 0.000 2.097 163 K HA -0.153 4.166 4.320 -0.000 0.000 0.206 163 K C 1.743 178.166 176.600 -0.294 0.000 1.049 163 K CA 1.435 57.445 56.287 -0.460 0.000 0.933 163 K CB 0.018 32.032 32.500 -0.809 0.000 0.717 163 K HN 0.280 nan 8.250 nan 0.000 0.442 164 A N -0.044 122.590 122.820 -0.311 0.000 2.275 164 A HA 0.251 4.571 4.320 -0.000 0.000 0.212 164 A C 1.036 178.549 177.584 -0.118 0.000 1.201 164 A CA 0.597 52.533 52.037 -0.169 0.000 0.843 164 A CB -0.056 18.855 19.000 -0.149 0.000 0.873 164 A HN 0.486 nan 8.150 nan 0.000 0.492 165 G N -0.868 107.807 108.800 -0.208 0.000 2.221 165 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.265 165 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.265 165 G C 0.798 175.493 174.900 -0.342 0.000 1.041 165 G CA 0.436 45.435 45.100 -0.168 0.000 0.807 165 G HN 0.644 nan 8.290 nan 0.000 0.502 166 V N -0.416 119.064 119.914 -0.723 0.000 2.515 166 V HA 0.086 4.206 4.120 -0.000 0.000 0.250 166 V C 1.792 177.374 176.094 -0.853 0.000 1.058 166 V CA 1.813 63.283 62.300 -1.383 0.000 1.064 166 V CB -0.283 30.741 31.823 -1.331 0.000 0.675 166 V HN 0.497 nan 8.190 nan 0.000 0.461 167 L N 0.054 120.987 121.223 -0.483 0.000 2.343 167 L HA 0.392 4.732 4.340 -0.000 0.000 0.275 167 L C 0.283 177.066 176.870 -0.146 0.000 1.056 167 L CA -0.520 54.154 54.840 -0.276 0.000 0.804 167 L CB 0.886 42.813 42.059 -0.220 0.000 1.203 167 L HN 0.013 nan 8.230 nan 0.000 0.440 168 K N 2.507 122.874 120.400 -0.055 0.000 2.276 168 K HA 0.124 4.444 4.320 -0.000 0.000 0.259 168 K C -1.465 175.125 176.600 -0.017 0.000 1.001 168 K CA -1.249 55.030 56.287 -0.013 0.000 0.927 168 K CB 0.608 33.126 32.500 0.029 0.000 0.969 168 K HN 0.413 nan 8.250 nan 0.000 0.490 169 P HA -0.090 nan 4.420 nan 0.000 0.239 169 P C -0.002 177.291 177.300 -0.011 0.000 1.184 169 P CA 0.606 63.692 63.100 -0.023 0.000 0.760 169 P CB -0.234 31.453 31.700 -0.021 0.000 0.884 170 T N -1.557 113.009 114.554 0.020 0.000 2.856 170 T HA 0.227 4.577 4.350 -0.000 0.000 0.306 170 T C -2.434 172.276 174.700 0.016 0.000 1.062 170 T CA -1.593 60.536 62.100 0.048 0.000 1.083 170 T CB -0.857 68.078 68.868 0.112 0.000 0.984 170 T HN -0.070 nan 8.240 nan 0.000 0.542 171 P HA 0.186 nan 4.420 nan 0.000 0.265 171 P C -0.609 176.513 177.300 -0.297 0.000 1.187 171 P CA 0.089 63.074 63.100 -0.191 0.000 0.766 171 P CB 0.164 31.737 31.700 -0.212 0.000 0.820 172 I N 3.509 123.861 120.570 -0.362 0.000 2.354 172 I HA 0.294 4.463 4.170 -0.000 0.000 0.292 172 I C -0.203 175.701 176.117 -0.356 0.000 0.989 172 I CA -0.546 60.604 61.300 -0.250 0.000 1.188 172 I CB 0.582 38.492 38.000 -0.149 0.000 1.342 172 I HN 0.168 nan 8.210 nan 0.000 0.457 173 F N 5.918 125.904 119.950 0.061 0.000 2.385 173 F HA 0.383 4.909 4.527 -0.000 0.000 0.360 173 F C 0.065 175.888 175.800 0.038 0.000 1.122 173 F CA -0.733 57.315 58.000 0.079 0.000 1.090 173 F CB 1.336 40.374 39.000 0.062 0.000 1.150 173 F HN 0.029 nan 8.300 nan 0.000 0.472 174 V N 3.263 123.286 119.914 0.181 0.000 2.350 174 V HA 0.374 4.494 4.120 -0.000 0.000 0.276 174 V C -0.026 176.133 176.094 0.108 0.000 1.028 174 V CA -0.431 61.933 62.300 0.107 0.000 0.860 174 V CB 1.317 33.172 31.823 0.054 0.000 0.990 174 V HN 0.734 nan 8.190 nan 0.000 0.453 175 T N 7.052 121.655 114.554 0.082 0.000 2.770 175 T HA 0.681 5.031 4.350 -0.000 0.000 0.283 175 T C -0.438 174.285 174.700 0.038 0.000 0.988 175 T CA -0.259 61.878 62.100 0.062 0.000 0.957 175 T CB 0.882 69.779 68.868 0.050 0.000 0.930 175 T HN 0.320 nan 8.240 nan 0.000 0.443 176 L N 3.777 125.017 121.223 0.028 0.000 2.322 176 L HA 0.548 4.888 4.340 -0.000 0.000 0.281 176 L C -0.317 176.561 176.870 0.012 0.000 1.014 176 L CA -0.743 54.106 54.840 0.014 0.000 0.815 176 L CB 1.317 43.373 42.059 -0.005 0.000 1.247 176 L HN 0.382 nan 8.230 nan 0.000 0.421 177 L N 5.233 126.461 121.223 0.009 0.000 2.257 177 L HA 0.547 4.886 4.340 -0.000 0.000 0.290 177 L C 0.048 176.914 176.870 -0.007 0.000 1.044 177 L CA -0.338 54.505 54.840 0.004 0.000 0.810 177 L CB 0.824 42.886 42.059 0.006 0.000 1.193 177 L HN 0.628 nan 8.230 nan 0.000 0.425 178 I N 0.381 120.935 120.570 -0.026 0.000 3.217 178 I HA 0.753 4.923 4.170 -0.000 0.000 0.308 178 I C 0.295 176.380 176.117 -0.052 0.000 1.091 178 I CA -0.591 60.680 61.300 -0.049 0.000 1.013 178 I CB 2.173 40.112 38.000 -0.102 0.000 1.250 178 I HN 0.551 nan 8.210 nan 0.000 0.496 179 S N -0.540 115.126 115.700 -0.056 0.000 2.766 179 S HA 0.396 4.866 4.470 -0.000 0.000 0.307 179 S C 0.762 175.337 174.600 -0.040 0.000 1.121 179 S CA 0.131 58.309 58.200 -0.037 0.000 0.980 179 S CB 1.285 64.471 63.200 -0.024 0.000 1.159 179 S HN 0.854 nan 8.310 nan 0.000 0.546 180 T N -1.770 112.784 114.554 -0.000 0.000 3.043 180 T HA -0.015 4.334 4.350 -0.000 0.000 0.263 180 T C 1.865 176.619 174.700 0.090 0.000 1.094 180 T CA 0.975 63.101 62.100 0.044 0.000 1.127 180 T CB -0.925 67.983 68.868 0.066 0.000 0.905 180 T HN 0.787 nan 8.240 nan 0.000 0.490 181 S N 1.762 117.494 115.700 0.054 0.000 2.447 181 S HA 0.223 4.693 4.470 -0.000 0.000 0.233 181 S C 2.341 177.051 174.600 0.185 0.000 1.006 181 S CA 0.511 58.770 58.200 0.098 0.000 0.957 181 S CB -0.718 62.401 63.200 -0.135 0.000 0.773 181 S HN 0.676 nan 8.310 nan 0.000 0.507 182 A N 1.474 124.345 122.820 0.086 0.000 2.070 182 A HA 0.259 4.579 4.320 -0.000 0.000 0.220 182 A C 2.170 179.818 177.584 0.107 0.000 1.159 182 A CA 1.198 53.281 52.037 0.077 0.000 0.656 182 A CB -1.316 17.671 19.000 -0.021 0.000 0.800 182 A HN 0.664 nan 8.150 nan 0.000 0.453 183 G N -1.477 107.399 108.800 0.126 0.000 2.813 183 G HA2 0.439 4.399 3.960 -0.000 0.000 0.209 183 G HA3 0.439 4.399 3.960 -0.000 0.000 0.209 183 G C 0.894 175.892 174.900 0.164 0.000 1.150 183 G CA 0.612 45.822 45.100 0.184 0.000 0.785 183 G HN 1.634 nan 8.290 nan 0.000 0.535 184 G N -1.708 107.207 108.800 0.192 0.000 2.707 184 G HA2 0.290 4.250 3.960 -0.000 0.000 0.686 184 G HA3 0.290 4.250 3.960 -0.000 0.000 0.686 184 G C 0.750 175.528 174.900 -0.203 0.000 1.315 184 G CA -0.131 44.990 45.100 0.035 0.000 0.832 184 G HN 1.041 nan 8.290 nan 0.000 0.573 185 A N -0.498 121.884 122.820 -0.730 0.000 2.119 185 A HA 0.347 4.667 4.320 -0.000 0.000 0.216 185 A C 1.055 178.474 177.584 -0.276 0.000 1.152 185 A CA 1.606 53.131 52.037 -0.854 0.000 0.708 185 A CB -0.146 18.229 19.000 -1.043 0.000 0.805 185 A HN 0.627 nan 8.150 nan 0.000 0.460 186 E N 0.842 120.946 120.200 -0.161 0.000 2.290 186 E HA 0.456 4.806 4.350 -0.000 0.000 0.277 186 E C 0.224 176.818 176.600 -0.009 0.000 1.035 186 E CA 0.113 56.476 56.400 -0.062 0.000 0.873 186 E CB 0.949 30.622 29.700 -0.044 0.000 1.029 186 E HN 0.354 nan 8.360 nan 0.000 0.419 187 A N 2.955 125.781 122.820 0.010 0.000 2.346 187 A HA 0.444 4.764 4.320 -0.000 0.000 0.252 187 A C 0.286 177.889 177.584 0.031 0.000 1.089 187 A CA -0.072 51.988 52.037 0.037 0.000 0.797 187 A CB 0.348 19.373 19.000 0.042 0.000 1.047 187 A HN 0.677 nan 8.150 nan 0.000 0.494 188 S N -0.134 115.592 115.700 0.045 0.000 2.570 188 S HA 0.620 5.089 4.470 -0.000 0.000 0.270 188 S C -2.658 171.967 174.600 0.041 0.000 1.149 188 S CA -0.937 57.282 58.200 0.032 0.000 0.837 188 S CB 1.326 64.546 63.200 0.032 0.000 1.124 188 S HN 0.261 nan 8.310 nan 0.000 0.465 189 P HA 0.001 nan 4.420 nan 0.000 0.216 189 P C 1.505 178.841 177.300 0.060 0.000 1.150 189 P CA 1.919 65.036 63.100 0.028 0.000 0.837 189 P CB -0.137 31.567 31.700 0.007 0.000 0.786 190 A N -0.169 122.678 122.820 0.046 0.000 2.067 190 A HA -0.118 4.202 4.320 -0.000 0.000 0.219 190 A C 2.175 179.803 177.584 0.073 0.000 1.158 190 A CA 1.802 53.868 52.037 0.049 0.000 0.661 190 A CB -1.267 17.750 19.000 0.027 0.000 0.801 190 A HN 0.342 nan 8.150 nan 0.000 0.452 191 S N -1.251 114.505 115.700 0.093 0.000 2.575 191 S HA 0.026 4.496 4.470 -0.000 0.000 0.215 191 S C 0.706 175.394 174.600 0.145 0.000 0.966 191 S CA -0.031 58.234 58.200 0.109 0.000 0.911 191 S CB -0.612 62.657 63.200 0.114 0.000 0.780 191 S HN 0.586 nan 8.310 nan 0.000 0.514 192 H N 2.765 121.862 119.070 0.043 0.000 3.125 192 H HA 0.054 4.610 4.556 -0.000 0.000 0.310 192 H C 1.503 176.867 175.328 0.061 0.000 0.980 192 H CA 0.625 56.707 56.048 0.057 0.000 1.422 192 H CB -0.032 29.754 29.762 0.040 0.000 1.432 192 H HN 0.333 nan 8.280 nan 0.000 0.577 193 H N 6.654 125.598 119.070 -0.209 0.000 2.265 193 H HA -0.116 4.440 4.556 -0.000 0.000 0.293 193 H C -1.028 174.156 175.328 -0.240 0.000 1.089 193 H CA 2.197 58.128 56.048 -0.196 0.000 1.244 193 H CB -0.695 28.981 29.762 -0.144 0.000 1.355 193 H HN 0.619 nan 8.280 nan 0.000 0.485 194 P HA -0.093 nan 4.420 nan 0.000 0.222 194 P C 1.323 178.509 177.300 -0.189 0.000 1.147 194 P CA 1.127 64.088 63.100 -0.231 0.000 0.790 194 P CB 0.020 31.627 31.700 -0.155 0.000 0.780 195 E N -0.393 119.710 120.200 -0.162 0.000 2.216 195 E HA -0.106 4.244 4.350 -0.000 0.000 0.192 195 E C 2.139 178.696 176.600 -0.072 0.000 0.988 195 E CA 0.738 57.111 56.400 -0.045 0.000 0.834 195 E CB -0.117 29.618 29.700 0.058 0.000 0.772 195 E HN 0.123 nan 8.360 nan 0.000 0.479 196 R N 0.810 121.231 120.500 -0.133 0.000 2.146 196 R HA 0.208 4.548 4.340 -0.000 0.000 0.206 196 R C 0.351 176.552 176.300 -0.165 0.000 1.049 196 R CA 0.746 56.779 56.100 -0.113 0.000 1.029 196 R CB -0.250 30.008 30.300 -0.070 0.000 0.949 196 R HN -0.010 nan 8.270 nan 0.000 0.471 197 A N -0.029 122.591 122.820 -0.332 0.000 2.546 197 A HA 0.412 4.731 4.320 -0.000 0.000 0.243 197 A C 1.212 178.711 177.584 -0.143 0.000 1.063 197 A CA 0.781 52.636 52.037 -0.302 0.000 0.757 197 A CB -0.700 17.987 19.000 -0.521 0.000 0.991 197 A HN 0.744 nan 8.150 nan 0.000 0.503 198 G N 1.742 110.493 108.800 -0.081 0.000 2.284 198 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.247 198 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.247 198 G C 0.679 175.561 174.900 -0.030 0.000 1.012 198 G CA 0.519 45.593 45.100 -0.044 0.000 0.618 198 G HN 1.214 nan 8.290 nan 0.000 0.521 199 S N 0.275 115.955 115.700 -0.034 0.000 2.592 199 S HA 0.637 5.107 4.470 -0.000 0.000 0.271 199 S C 0.373 174.975 174.600 0.003 0.000 1.326 199 S CA -0.125 58.067 58.200 -0.013 0.000 1.024 199 S CB 0.947 64.141 63.200 -0.010 0.000 0.921 199 S HN 0.370 nan 8.310 nan 0.000 0.527 200 I N 3.048 123.625 120.570 0.013 0.000 2.354 200 I HA 0.327 4.497 4.170 -0.000 0.000 0.286 200 I C 0.087 176.229 176.117 0.040 0.000 1.007 200 I CA -0.296 61.019 61.300 0.025 0.000 1.167 200 I CB 1.053 39.064 38.000 0.019 0.000 1.320 200 I HN 0.344 nan 8.210 nan 0.000 0.458 201 R N 5.160 125.701 120.500 0.069 0.000 2.215 201 R HA 0.435 4.774 4.340 -0.000 0.000 0.336 201 R C -0.706 175.671 176.300 0.130 0.000 0.996 201 R CA -0.689 55.468 56.100 0.094 0.000 0.847 201 R CB 1.792 32.172 30.300 0.133 0.000 1.127 201 R HN 0.346 nan 8.270 nan 0.000 0.465 202 V N 4.686 124.654 119.914 0.090 0.000 2.529 202 V HA -0.102 4.018 4.120 -0.000 0.000 0.292 202 V C 0.482 176.658 176.094 0.136 0.000 1.028 202 V CA 0.685 63.047 62.300 0.103 0.000 1.074 202 V CB 0.377 32.235 31.823 0.059 0.000 0.958 202 V HN 0.761 nan 8.190 nan 0.000 0.481 203 Y N 4.250 124.570 120.300 0.033 0.000 2.382 203 Y HA 0.311 4.861 4.550 -0.000 0.000 0.292 203 Y C 1.418 177.335 175.900 0.028 0.000 1.151 203 Y CA 0.557 58.677 58.100 0.033 0.000 1.198 203 Y CB 0.664 39.154 38.460 0.049 0.000 1.195 203 Y HN 0.507 nan 8.280 nan 0.000 0.530 204 K N 0.430 120.990 120.400 0.266 0.000 2.896 204 K HA 0.298 4.618 4.320 -0.000 0.000 0.228 204 K C -2.678 174.028 176.600 0.177 0.000 1.151 204 K CA -1.944 54.442 56.287 0.166 0.000 1.035 204 K CB 1.028 33.663 32.500 0.224 0.000 1.263 204 K HN -0.092 nan 8.250 nan 0.000 0.574 205 P HA -0.044 nan 4.420 nan 0.000 0.221 205 P C -0.172 177.195 177.300 0.111 0.000 1.150 205 P CA 0.795 63.956 63.100 0.102 0.000 0.800 205 P CB 0.278 32.014 31.700 0.061 0.000 0.787 206 T N -6.894 107.722 114.554 0.103 0.000 2.864 206 T HA 0.558 4.908 4.350 -0.000 0.000 0.299 206 T C 0.651 175.423 174.700 0.121 0.000 1.166 206 T CA -0.193 61.977 62.100 0.116 0.000 1.007 206 T CB 1.247 70.161 68.868 0.077 0.000 1.219 206 T HN 0.140 nan 8.240 nan 0.000 0.506 207 G N 0.932 109.828 108.800 0.160 0.000 2.203 207 G HA2 -0.251 3.708 3.960 -0.000 0.000 0.263 207 G HA3 -0.251 3.708 3.960 -0.000 0.000 0.263 207 G C 0.135 175.163 174.900 0.213 0.000 1.012 207 G CA 0.561 45.776 45.100 0.191 0.000 0.749 207 G HN 1.253 nan 8.290 nan 0.000 0.512 208 H N 1.026 120.154 119.070 0.097 0.000 2.964 208 H HA 0.123 4.679 4.556 -0.000 0.000 0.328 208 H C 2.091 177.338 175.328 -0.135 0.000 1.030 208 H CA 0.651 56.699 56.048 -0.001 0.000 1.445 208 H CB 0.569 30.331 29.762 0.000 0.000 1.449 208 H HN 0.586 nan 8.280 nan 0.000 0.581 209 R N 3.953 124.306 120.500 -0.245 0.000 2.193 209 R HA -0.098 4.242 4.340 -0.000 0.000 0.229 209 R C 0.941 177.148 176.300 -0.155 0.000 1.110 209 R CA 1.287 57.118 56.100 -0.449 0.000 0.988 209 R CB -0.390 29.608 30.300 -0.502 0.000 0.871 209 R HN 0.717 nan 8.270 nan 0.000 0.458 210 H N 0.430 119.640 119.070 0.232 0.000 2.546 210 H HA 0.027 4.583 4.556 -0.000 0.000 0.277 210 H C 1.296 176.582 175.328 -0.072 0.000 1.004 210 H CA 0.934 57.027 56.048 0.076 0.000 1.231 210 H CB 0.358 30.137 29.762 0.028 0.000 1.382 210 H HN 0.287 nan 8.280 nan 0.000 0.580 211 T N 0.559 115.098 114.554 -0.025 0.000 2.720 211 T HA -0.219 4.131 4.350 -0.000 0.000 0.268 211 T C 2.396 177.031 174.700 -0.109 0.000 1.037 211 T CA 1.024 63.084 62.100 -0.067 0.000 1.144 211 T CB -0.319 68.536 68.868 -0.023 0.000 0.864 211 T HN 0.476 nan 8.240 nan 0.000 0.444 212 A N 1.712 124.361 122.820 -0.285 0.000 1.883 212 A HA -0.205 4.115 4.320 -0.000 0.000 0.217 212 A C 2.227 179.786 177.584 -0.042 0.000 1.186 212 A CA 1.901 53.867 52.037 -0.118 0.000 0.624 212 A CB -0.656 18.255 19.000 -0.148 0.000 0.822 212 A HN 0.594 nan 8.150 nan 0.000 0.444 213 E N -0.549 119.629 120.200 -0.037 0.000 2.077 213 E HA -0.121 4.229 4.350 -0.000 0.000 0.193 213 E C 2.011 178.572 176.600 -0.065 0.000 0.989 213 E CA 1.278 57.644 56.400 -0.058 0.000 0.800 213 E CB -0.267 29.457 29.700 0.041 0.000 0.746 213 E HN 0.420 nan 8.360 nan 0.000 0.452 214 V N 0.799 120.702 119.914 -0.019 0.000 2.307 214 V HA -0.223 3.897 4.120 -0.000 0.000 0.245 214 V C 2.321 178.406 176.094 -0.014 0.000 1.045 214 V CA 1.319 63.616 62.300 -0.004 0.000 1.024 214 V CB -0.329 31.492 31.823 -0.002 0.000 0.651 214 V HN 0.133 nan 8.190 nan 0.000 0.449 215 V N -0.272 119.628 119.914 -0.023 0.000 2.358 215 V HA -0.235 3.885 4.120 -0.000 0.000 0.246 215 V C 2.364 178.451 176.094 -0.010 0.000 1.047 215 V CA 1.884 64.174 62.300 -0.017 0.000 1.035 215 V CB -0.633 31.186 31.823 -0.007 0.000 0.658 215 V HN 0.596 nan 8.190 nan 0.000 0.452 216 E N 0.230 120.414 120.200 -0.027 0.000 2.338 216 E HA -0.137 4.213 4.350 -0.000 0.000 0.197 216 E C 0.910 177.492 176.600 -0.030 0.000 1.007 216 E CA 0.994 57.373 56.400 -0.035 0.000 0.849 216 E CB -0.090 29.567 29.700 -0.073 0.000 0.774 216 E HN 0.679 nan 8.360 nan 0.000 0.506 217 N N -0.272 118.411 118.700 -0.029 0.000 2.275 217 N HA 0.189 4.929 4.740 -0.000 0.000 0.236 217 N C -0.849 174.715 175.510 0.091 0.000 1.154 217 N CA -0.015 53.060 53.050 0.041 0.000 0.866 217 N CB 0.866 39.351 38.487 -0.002 0.000 1.093 217 N HN -0.086 nan 8.380 nan 0.000 0.515 218 L N 1.322 122.595 121.223 0.083 0.000 2.346 218 L HA 0.590 4.930 4.340 -0.000 0.000 0.276 218 L C -2.146 174.779 176.870 0.091 0.000 1.006 218 L CA -2.057 52.853 54.840 0.116 0.000 0.817 218 L CB 1.955 44.048 42.059 0.057 0.000 1.272 218 L HN -0.078 nan 8.230 nan 0.000 0.421 219 P HA 0.124 nan 4.420 nan 0.000 0.275 219 P C 0.426 177.728 177.300 0.004 0.000 1.228 219 P CA 0.149 63.280 63.100 0.052 0.000 0.786 219 P CB 1.005 32.725 31.700 0.033 0.000 0.927 220 G N 2.861 111.665 108.800 0.006 0.000 2.246 220 G HA2 -0.339 3.620 3.960 -0.000 0.000 0.273 220 G HA3 -0.339 3.620 3.960 -0.000 0.000 0.273 220 G C 0.275 175.166 174.900 -0.015 0.000 1.055 220 G CA 0.137 45.232 45.100 -0.009 0.000 0.851 220 G HN 0.713 nan 8.290 nan 0.000 0.500 221 R N -1.721 118.774 120.500 -0.009 0.000 3.022 221 R HA -0.171 4.168 4.340 -0.000 0.000 0.248 221 R C -1.817 174.462 176.300 -0.034 0.000 0.874 221 R CA 0.956 57.046 56.100 -0.016 0.000 0.626 221 R CB -1.449 28.845 30.300 -0.010 0.000 1.255 221 R HN 0.609 nan 8.270 nan 0.000 0.496 222 P HA 0.135 nan 4.420 nan 0.000 0.286 222 P C -0.712 176.525 177.300 -0.106 0.000 1.261 222 P CA -0.466 62.590 63.100 -0.073 0.000 0.821 222 P CB 1.116 32.770 31.700 -0.076 0.000 1.013 223 E N 1.303 121.422 120.200 -0.135 0.000 2.152 223 E HA 0.353 4.703 4.350 -0.000 0.000 0.285 223 E C -1.099 175.290 176.600 -0.351 0.000 1.043 223 E CA -0.560 55.706 56.400 -0.223 0.000 0.839 223 E CB 0.577 30.180 29.700 -0.163 0.000 1.069 223 E HN 0.156 nan 8.360 nan 0.000 0.399 224 V N 5.591 125.236 119.914 -0.448 0.000 2.638 224 V HA 0.312 4.432 4.120 -0.000 0.000 0.306 224 V C -0.670 175.087 176.094 -0.561 0.000 1.052 224 V CA -0.909 61.140 62.300 -0.418 0.000 0.885 224 V CB 1.853 33.559 31.823 -0.196 0.000 0.999 224 V HN 0.686 nan 8.190 nan 0.000 0.424 225 H N 4.298 123.283 119.070 -0.143 0.000 2.538 225 H HA 0.687 5.243 4.556 -0.000 0.000 0.353 225 H C -1.262 174.098 175.328 0.053 0.000 1.109 225 H CA -0.649 55.384 56.048 -0.024 0.000 1.192 225 H CB 2.437 32.194 29.762 -0.009 0.000 1.555 225 H HN 0.330 nan 8.280 nan 0.000 0.518 226 L N 1.601 122.942 121.223 0.197 0.000 2.342 226 L HA 0.448 4.788 4.340 -0.000 0.000 0.271 226 L C 0.253 177.218 176.870 0.159 0.000 1.008 226 L CA -0.244 54.676 54.840 0.132 0.000 0.818 226 L CB 2.146 44.230 42.059 0.042 0.000 1.296 226 L HN 0.600 nan 8.230 nan 0.000 0.427 227 T N 1.862 116.490 114.554 0.122 0.000 3.031 227 T HA 0.722 5.072 4.350 -0.000 0.000 0.305 227 T C -0.897 173.862 174.700 0.099 0.000 0.985 227 T CA -0.571 61.605 62.100 0.127 0.000 1.008 227 T CB 1.560 70.497 68.868 0.115 0.000 1.005 227 T HN 0.647 nan 8.240 nan 0.000 0.444 228 A N 4.251 127.156 122.820 0.142 0.000 2.271 228 A HA 0.841 5.161 4.320 -0.000 0.000 0.317 228 A C -0.403 177.263 177.584 0.137 0.000 1.245 228 A CA -0.593 51.515 52.037 0.118 0.000 0.857 228 A CB 0.165 19.271 19.000 0.176 0.000 1.175 228 A HN 0.858 nan 8.150 nan 0.000 0.512 229 I N 2.450 123.067 120.570 0.079 0.000 2.389 229 I HA 0.475 4.645 4.170 -0.000 0.000 0.288 229 I C 0.477 176.620 176.117 0.044 0.000 0.999 229 I CA -0.385 60.963 61.300 0.081 0.000 1.129 229 I CB 1.942 39.975 38.000 0.054 0.000 1.288 229 I HN 0.683 nan 8.210 nan 0.000 0.444 230 A N 4.928 127.788 122.820 0.067 0.000 2.289 230 A HA 0.646 4.966 4.320 -0.000 0.000 0.298 230 A C 0.409 178.012 177.584 0.032 0.000 1.208 230 A CA -0.377 51.670 52.037 0.016 0.000 0.845 230 A CB 0.443 19.454 19.000 0.018 0.000 1.125 230 A HN 0.769 nan 8.150 nan 0.000 0.517 231 T N -0.734 113.825 114.554 0.009 0.000 2.891 231 T HA 0.384 4.733 4.350 -0.000 0.000 0.294 231 T C 0.414 175.117 174.700 0.006 0.000 1.065 231 T CA 0.315 62.420 62.100 0.008 0.000 0.936 231 T CB 0.649 69.517 68.868 0.001 0.000 1.415 231 T HN 0.581 nan 8.240 nan 0.000 0.572 232 D N -1.121 119.278 120.400 -0.001 0.000 2.388 232 D HA 0.039 4.679 4.640 -0.000 0.000 0.221 232 D C 0.674 176.973 176.300 -0.002 0.000 1.133 232 D CA -0.598 53.400 54.000 -0.004 0.000 0.831 232 D CB -0.415 40.372 40.800 -0.022 0.000 0.962 232 D HN 0.729 nan 8.370 nan 0.000 0.502 233 R N -0.365 120.131 120.500 -0.006 0.000 2.641 233 R HA 0.264 4.604 4.340 -0.000 0.000 0.269 233 R C 0.490 176.783 176.300 -0.011 0.000 1.074 233 R CA -0.642 55.451 56.100 -0.011 0.000 1.133 233 R CB 0.945 31.233 30.300 -0.020 0.000 1.029 233 R HN -0.184 nan 8.270 nan 0.000 0.488 234 V N 1.165 121.068 119.914 -0.018 0.000 2.535 234 V HA 0.006 4.126 4.120 -0.000 0.000 0.246 234 V C 1.005 177.070 176.094 -0.049 0.000 1.045 234 V CA 1.222 63.504 62.300 -0.031 0.000 1.058 234 V CB -0.615 31.181 31.823 -0.045 0.000 0.689 234 V HN 0.680 nan 8.190 nan 0.000 0.461 235 R N -1.234 119.239 120.500 -0.044 0.000 2.807 235 R HA 0.639 4.979 4.340 -0.000 0.000 0.276 235 R C -0.293 175.995 176.300 -0.020 0.000 0.979 235 R CA 0.133 56.210 56.100 -0.037 0.000 0.928 235 R CB 2.083 32.359 30.300 -0.041 0.000 1.191 235 R HN 0.384 nan 8.270 nan 0.000 0.471 236 G N 1.389 110.186 108.800 -0.006 0.000 2.465 236 G HA2 0.084 4.044 3.960 -0.000 0.000 0.681 236 G HA3 0.084 4.044 3.960 -0.000 0.000 0.681 236 G C -1.317 173.588 174.900 0.009 0.000 1.340 236 G CA -1.051 44.052 45.100 0.004 0.000 0.884 236 G HN 0.444 nan 8.290 nan 0.000 0.650 237 I N 1.072 121.655 120.570 0.022 0.000 2.644 237 I HA 0.572 4.741 4.170 -0.000 0.000 0.291 237 I C -0.252 175.884 176.117 0.032 0.000 1.180 237 I CA -0.888 60.426 61.300 0.025 0.000 1.040 237 I CB 1.942 39.964 38.000 0.036 0.000 1.255 237 I HN 0.721 nan 8.210 nan 0.000 0.422 241 A N 2.656 125.495 122.820 0.031 0.000 2.393 241 A HA 0.809 5.128 4.320 -0.000 0.000 0.306 241 A C -0.692 176.899 177.584 0.011 0.000 1.050 241 A CA -0.848 51.210 52.037 0.035 0.000 0.724 241 A CB 1.713 20.727 19.000 0.023 0.000 1.248 241 A HN 0.722 nan 8.150 nan 0.000 0.424 242 Q N 0.669 120.493 119.800 0.041 0.000 2.290 242 Q HA 0.592 4.931 4.340 -0.000 0.000 0.259 242 Q C -0.333 175.640 176.000 -0.045 0.000 0.941 242 Q CA -0.212 55.584 55.803 -0.012 0.000 0.912 242 Q CB 1.611 30.383 28.738 0.057 0.000 1.244 242 Q HN 1.068 nan 8.270 nan 0.000 0.441 243 C N -0.440 118.736 119.300 -0.207 0.000 3.266 243 C HA 0.760 5.219 4.460 -0.000 0.000 0.369 243 C C -1.334 173.400 174.990 -0.425 0.000 1.580 243 C CA -1.034 57.867 59.018 -0.196 0.000 1.165 243 C CB 0.871 28.550 27.740 -0.101 0.000 1.835 243 C HN 0.657 nan 8.230 nan 0.000 0.433 244 F N 0.849 120.775 119.950 -0.040 0.000 2.565 244 F HA 0.660 5.187 4.527 -0.000 0.000 0.313 244 F C 0.384 176.122 175.800 -0.103 0.000 1.091 244 F CA -0.718 57.255 58.000 -0.044 0.000 0.915 244 F CB 2.043 41.035 39.000 -0.013 0.000 1.208 244 F HN 0.780 nan 8.300 nan 0.000 0.453 245 V N 0.225 120.189 119.914 0.083 0.000 2.686 245 V HA 0.461 4.581 4.120 -0.000 0.000 0.295 245 V C 0.004 176.115 176.094 0.028 0.000 1.057 245 V CA -0.944 61.312 62.300 -0.074 0.000 1.012 245 V CB 0.965 32.738 31.823 -0.083 0.000 1.006 245 V HN 0.695 nan 8.190 nan 0.000 0.477 246 Q N 1.410 121.193 119.800 -0.030 0.000 2.454 246 Q HA 0.164 4.504 4.340 -0.000 0.000 0.247 246 Q C -0.416 175.750 176.000 0.277 0.000 1.028 246 Q CA -0.153 55.728 55.803 0.129 0.000 0.910 246 Q CB 0.437 29.285 28.738 0.183 0.000 1.276 246 Q HN 0.810 nan 8.270 nan 0.000 0.489 247 D N -0.314 120.198 120.400 0.187 0.000 2.423 247 D HA 0.176 4.816 4.640 -0.000 0.000 0.238 247 D C 1.114 177.508 176.300 0.157 0.000 1.142 247 D CA 1.314 55.405 54.000 0.152 0.000 0.884 247 D CB 0.752 41.599 40.800 0.078 0.000 1.199 247 D HN 0.785 nan 8.370 nan 0.000 0.438 248 G N 1.161 110.018 108.800 0.095 0.000 2.258 248 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.233 248 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.233 248 G C -0.189 174.667 174.900 -0.074 0.000 1.006 248 G CA -0.364 44.721 45.100 -0.026 0.000 0.620 248 G HN 0.435 nan 8.290 nan 0.000 0.511 249 W N 3.111 124.404 121.300 -0.011 0.000 2.419 249 W HA 0.577 5.237 4.660 -0.000 0.000 0.312 249 W C 1.112 177.630 176.519 -0.002 0.000 1.323 249 W CA 0.333 57.664 57.345 -0.023 0.000 1.293 249 W CB 0.865 30.290 29.460 -0.059 0.000 1.324 249 W HN 0.503 nan 8.180 nan 0.000 0.512 250 S N 1.206 117.017 115.700 0.186 0.000 2.738 250 S HA 0.262 4.732 4.470 -0.000 0.000 0.284 250 S C 1.057 175.789 174.600 0.220 0.000 1.146 250 S CA -0.572 57.728 58.200 0.168 0.000 0.997 250 S CB 1.618 64.885 63.200 0.112 0.000 1.081 250 S HN 0.647 nan 8.310 nan 0.000 0.553 251 E N 0.483 120.829 120.200 0.244 0.000 2.077 251 E HA -0.158 4.192 4.350 -0.000 0.000 0.193 251 E C 2.186 179.040 176.600 0.423 0.000 0.989 251 E CA 0.949 57.560 56.400 0.351 0.000 0.800 251 E CB -0.111 29.810 29.700 0.369 0.000 0.746 251 E HN 0.638 nan 8.360 nan 0.000 0.452 252 R N 0.447 121.165 120.500 0.362 0.000 2.091 252 R HA -0.153 4.187 4.340 -0.000 0.000 0.238 252 R C 1.991 178.486 176.300 0.324 0.000 1.136 252 R CA 1.696 58.015 56.100 0.365 0.000 0.959 252 R CB -0.172 30.258 30.300 0.216 0.000 0.856 252 R HN 0.303 nan 8.270 nan 0.000 0.437 253 D N 0.002 120.544 120.400 0.237 0.000 2.117 253 D HA -0.119 4.521 4.640 -0.000 0.000 0.197 253 D C 1.996 178.507 176.300 0.352 0.000 0.987 253 D CA 1.105 55.238 54.000 0.221 0.000 0.829 253 D CB -0.210 40.636 40.800 0.076 0.000 0.961 253 D HN 0.042 nan 8.370 nan 0.000 0.460 254 V N 0.147 120.212 119.914 0.251 0.000 2.343 254 V HA -0.220 3.900 4.120 -0.000 0.000 0.247 254 V C 2.169 178.274 176.094 0.018 0.000 1.051 254 V CA 1.373 63.608 62.300 -0.109 0.000 1.036 254 V CB -0.690 30.734 31.823 -0.666 0.000 0.654 254 V HN 0.273 nan 8.190 nan 0.000 0.451 255 W N -0.310 121.213 121.300 0.372 0.000 2.363 255 W HA -0.203 4.457 4.660 -0.000 0.000 0.296 255 W C 2.734 179.426 176.519 0.288 0.000 1.212 255 W CA 1.176 58.796 57.345 0.458 0.000 1.260 255 W CB -0.230 29.454 29.460 0.373 0.000 1.131 255 W HN 0.185 nan 8.180 nan 0.000 0.530 256 Q N 1.032 121.089 119.800 0.429 0.000 2.124 256 Q HA -0.153 4.187 4.340 -0.000 0.000 0.202 256 Q C 2.110 178.219 176.000 0.183 0.000 0.977 256 Q CA 2.327 58.290 55.803 0.266 0.000 0.850 256 Q CB -0.767 28.085 28.738 0.191 0.000 0.901 256 Q HN 0.177 nan 8.270 nan 0.000 0.429 257 A N -0.759 122.133 122.820 0.119 0.000 1.902 257 A HA -0.184 4.135 4.320 -0.000 0.000 0.217 257 A C 1.822 179.316 177.584 -0.151 0.000 1.181 257 A CA 1.579 53.572 52.037 -0.075 0.000 0.623 257 A CB -0.914 17.923 19.000 -0.271 0.000 0.818 257 A HN 0.518 nan 8.150 nan 0.000 0.443 258 Y N -0.361 119.969 120.300 0.050 0.000 2.184 258 Y HA -0.090 4.459 4.550 -0.000 0.000 0.290 258 Y C 2.676 178.652 175.900 0.127 0.000 1.129 258 Y CA 1.358 59.500 58.100 0.071 0.000 1.144 258 Y CB -0.251 38.392 38.460 0.306 0.000 0.995 258 Y HN 0.144 nan 8.280 nan 0.000 0.513 259 R N 0.746 121.467 120.500 0.368 0.000 2.103 259 R HA -0.187 4.153 4.340 -0.000 0.000 0.242 259 R C 1.915 178.317 176.300 0.169 0.000 1.142 259 R CA 1.698 57.956 56.100 0.262 0.000 0.960 259 R CB -0.674 29.758 30.300 0.220 0.000 0.858 259 R HN 0.560 nan 8.270 nan 0.000 0.439 260 E N 0.197 120.461 120.200 0.107 0.000 2.051 260 E HA -0.120 4.230 4.350 -0.000 0.000 0.192 260 E C 2.003 178.618 176.600 0.026 0.000 0.991 260 E CA 1.253 57.685 56.400 0.054 0.000 0.799 260 E CB -0.127 29.583 29.700 0.018 0.000 0.748 260 E HN 0.327 nan 8.360 nan 0.000 0.449 261 A N 0.513 123.289 122.820 -0.074 0.000 1.968 261 A HA -0.114 4.206 4.320 -0.000 0.000 0.217 261 A C 1.081 178.672 177.584 0.011 0.000 1.169 261 A CA 1.054 52.998 52.037 -0.155 0.000 0.638 261 A CB -0.203 18.502 19.000 -0.491 0.000 0.812 261 A HN 0.244 nan 8.150 nan 0.000 0.446 262 Y N -0.673 119.744 120.300 0.195 0.000 2.636 262 Y HA 0.571 5.121 4.550 -0.000 0.000 0.260 262 Y C 1.113 177.096 175.900 0.138 0.000 1.177 262 Y CA -1.181 57.027 58.100 0.179 0.000 1.209 262 Y CB -0.963 37.628 38.460 0.218 0.000 1.166 262 Y HN 0.261 nan 8.280 nan 0.000 0.531 263 A N 0.405 123.373 122.820 0.246 0.000 2.566 263 A HA 0.390 4.710 4.320 -0.000 0.000 0.245 263 A C 1.705 179.373 177.584 0.141 0.000 1.056 263 A CA 1.196 53.333 52.037 0.167 0.000 0.757 263 A CB -0.681 18.391 19.000 0.121 0.000 0.979 263 A HN 1.043 nan 8.150 nan 0.000 0.508 264 G N 1.340 110.204 108.800 0.105 0.000 2.212 264 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.266 264 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.266 264 G C 0.144 175.082 174.900 0.063 0.000 0.978 264 G CA 0.377 45.520 45.100 0.071 0.000 0.632 264 G HN 0.852 nan 8.290 nan 0.000 0.537 265 E N 1.107 121.366 120.200 0.098 0.000 2.417 265 E HA 0.153 4.503 4.350 -0.000 0.000 0.261 265 E C -0.577 176.018 176.600 -0.009 0.000 1.000 265 E CA -0.763 55.678 56.400 0.067 0.000 0.919 265 E CB 1.157 30.901 29.700 0.073 0.000 0.955 265 E HN 0.354 nan 8.360 nan 0.000 0.455 266 P HA -0.069 nan 4.420 nan 0.000 0.223 266 P C 0.401 177.382 177.300 -0.530 0.000 1.151 266 P CA 0.959 63.850 63.100 -0.348 0.000 0.787 266 P CB 0.202 31.599 31.700 -0.504 0.000 0.788 267 F N -0.504 119.481 119.950 0.059 0.000 2.735 267 F HA 0.298 4.825 4.527 -0.000 0.000 0.304 267 F C 0.793 176.673 175.800 0.134 0.000 1.119 267 F CA -0.490 57.564 58.000 0.091 0.000 1.280 267 F CB 0.363 39.337 39.000 -0.042 0.000 0.994 267 F HN -0.242 nan 8.300 nan 0.000 0.520 268 I N 1.373 122.041 120.570 0.164 0.000 2.378 268 I HA 0.376 4.546 4.170 -0.000 0.000 0.291 268 I C -0.165 176.001 176.117 0.082 0.000 0.992 268 I CA -0.646 60.691 61.300 0.062 0.000 1.154 268 I CB 1.639 39.569 38.000 -0.118 0.000 1.315 268 I HN 0.060 nan 8.210 nan 0.000 0.448 269 R N 6.553 127.088 120.500 0.058 0.000 2.451 269 R HA 0.574 4.914 4.340 -0.000 0.000 0.307 269 R C -1.040 175.271 176.300 0.018 0.000 0.965 269 R CA -0.846 55.245 56.100 -0.013 0.000 0.865 269 R CB 2.237 32.456 30.300 -0.135 0.000 1.174 269 R HN 0.470 nan 8.270 nan 0.000 0.455 270 L N 3.606 124.847 121.223 0.030 0.000 2.278 270 L HA 0.290 4.630 4.340 -0.000 0.000 0.287 270 L C 0.127 176.975 176.870 -0.037 0.000 1.072 270 L CA -0.782 54.109 54.840 0.085 0.000 0.819 270 L CB 1.367 43.509 42.059 0.137 0.000 1.176 270 L HN 0.307 nan 8.230 nan 0.000 0.435 271 V N 4.492 124.436 119.914 0.050 0.000 2.267 271 V HA 0.106 4.226 4.120 -0.000 0.000 0.254 271 V C 0.298 176.352 176.094 -0.068 0.000 1.144 271 V CA -0.389 61.893 62.300 -0.029 0.000 0.992 271 V CB -0.213 31.625 31.823 0.024 0.000 1.199 271 V HN 0.646 nan 8.190 nan 0.000 0.493 272 K N 4.465 124.668 120.400 -0.329 0.000 2.296 272 K HA 0.482 4.801 4.320 -0.000 0.000 0.257 272 K C -0.331 176.089 176.600 -0.299 0.000 1.088 272 K CA -0.135 55.856 56.287 -0.492 0.000 0.980 272 K CB 0.875 32.815 32.500 -0.934 0.000 1.430 272 K HN 0.560 nan 8.250 nan 0.000 0.441 273 Q N 2.238 121.903 119.800 -0.226 0.000 2.275 273 Q HA 0.191 4.531 4.340 -0.000 0.000 0.266 273 Q C 0.118 175.999 176.000 -0.197 0.000 1.002 273 Q CA -0.562 55.118 55.803 -0.205 0.000 0.761 273 Q CB 1.590 30.210 28.738 -0.196 0.000 1.255 273 Q HN 0.250 nan 8.270 nan 0.000 0.446 274 K N 1.217 121.528 120.400 -0.149 0.000 2.137 274 K HA 0.122 4.442 4.320 -0.000 0.000 0.202 274 K C 0.176 176.709 176.600 -0.111 0.000 1.052 274 K CA 1.166 57.385 56.287 -0.113 0.000 0.961 274 K CB 0.481 32.935 32.500 -0.076 0.000 0.741 274 K HN 0.411 nan 8.250 nan 0.000 0.452 275 K N -1.268 119.064 120.400 -0.112 0.000 2.395 275 K HA 0.520 4.840 4.320 -0.000 0.000 0.245 275 K C -0.394 176.138 176.600 -0.114 0.000 1.017 275 K CA -0.396 55.832 56.287 -0.099 0.000 0.852 275 K CB 2.177 34.631 32.500 -0.075 0.000 1.311 275 K HN 0.171 nan 8.250 nan 0.000 0.452 276 G N -0.719 108.018 108.800 -0.106 0.000 2.603 276 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.686 276 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.686 276 G C 0.262 175.064 174.900 -0.164 0.000 1.286 276 G CA -0.501 44.526 45.100 -0.122 0.000 0.871 276 G HN 0.268 nan 8.290 nan 0.000 0.568 277 V N 0.653 120.420 119.914 -0.245 0.000 2.379 277 V HA 0.027 4.147 4.120 -0.000 0.000 0.245 277 V C 1.168 176.960 176.094 -0.504 0.000 1.044 277 V CA 1.971 64.023 62.300 -0.413 0.000 1.036 277 V CB -0.443 31.013 31.823 -0.611 0.000 0.664 277 V HN 0.673 nan 8.190 nan 0.000 0.453 278 H N 0.897 119.925 119.070 -0.069 0.000 2.628 278 H HA 0.409 4.965 4.556 -0.000 0.000 0.250 278 H C 0.674 175.935 175.328 -0.112 0.000 1.442 278 H CA -0.160 55.854 56.048 -0.056 0.000 1.282 278 H CB 0.259 29.937 29.762 -0.140 0.000 1.487 278 H HN 0.387 nan 8.280 nan 0.000 0.544 279 R N 1.101 121.548 120.500 -0.088 0.000 2.334 279 R HA 0.135 4.475 4.340 -0.000 0.000 0.212 279 R C -0.392 175.652 176.300 -0.427 0.000 0.897 279 R CA 0.362 56.279 56.100 -0.305 0.000 1.056 279 R CB 0.658 30.664 30.300 -0.490 0.000 1.046 279 R HN 0.236 nan 8.270 nan 0.000 0.513 280 Y N 0.193 120.527 120.300 0.058 0.000 2.576 280 Y HA 0.380 4.930 4.550 -0.000 0.000 0.346 280 Y C -2.242 173.708 175.900 0.083 0.000 1.018 280 Y CA -3.433 54.703 58.100 0.059 0.000 1.050 280 Y CB 0.766 39.257 38.460 0.052 0.000 1.280 280 Y HN -0.231 nan 8.280 nan 0.000 0.474 281 P HA 0.047 nan 4.420 nan 0.000 0.264 281 P C -0.972 176.438 177.300 0.183 0.000 1.183 281 P CA 0.496 63.702 63.100 0.178 0.000 0.763 281 P CB 0.444 32.230 31.700 0.144 0.000 0.807 282 D N 3.514 124.023 120.400 0.182 0.000 2.602 282 D HA 0.153 4.793 4.640 -0.000 0.000 0.245 282 D C -1.879 174.481 176.300 0.100 0.000 1.325 282 D CA -2.295 51.800 54.000 0.157 0.000 0.952 282 D CB 1.486 42.440 40.800 0.257 0.000 1.317 282 D HN 0.068 nan 8.370 nan 0.000 0.577 283 P HA -0.186 nan 4.420 nan 0.000 0.219 283 P C 1.361 178.645 177.300 -0.026 0.000 1.146 283 P CA 0.491 63.607 63.100 0.026 0.000 0.808 283 P CB 0.468 32.177 31.700 0.015 0.000 0.779 284 R N -0.160 120.260 120.500 -0.133 0.000 2.091 284 R HA -0.127 4.213 4.340 -0.000 0.000 0.238 284 R C 1.911 178.030 176.300 -0.302 0.000 1.136 284 R CA 1.428 57.358 56.100 -0.283 0.000 0.959 284 R CB -0.720 29.278 30.300 -0.503 0.000 0.856 284 R HN 0.120 nan 8.270 nan 0.000 0.437 285 F N 0.333 120.292 119.950 0.015 0.000 2.558 285 F HA -0.039 4.487 4.527 -0.000 0.000 0.298 285 F C 2.012 177.822 175.800 0.016 0.000 1.119 285 F CA 0.633 58.628 58.000 -0.008 0.000 1.451 285 F CB 0.034 38.992 39.000 -0.069 0.000 1.091 285 F HN -0.081 nan 8.300 nan 0.000 0.563 286 V N -2.139 117.882 119.914 0.177 0.000 3.647 286 V HA 0.099 4.219 4.120 -0.000 0.000 0.279 286 V C 0.745 176.928 176.094 0.148 0.000 1.314 286 V CA -0.314 62.095 62.300 0.181 0.000 1.125 286 V CB -1.212 30.721 31.823 0.182 0.000 0.907 286 V HN 0.268 nan 8.190 nan 0.000 0.434 287 Q N 1.528 121.392 119.800 0.107 0.000 2.286 287 Q HA 0.352 4.692 4.340 -0.000 0.000 0.290 287 Q C 1.364 177.463 176.000 0.166 0.000 1.049 287 Q CA 1.298 57.156 55.803 0.091 0.000 0.923 287 Q CB 0.289 29.055 28.738 0.047 0.000 1.183 287 Q HN 0.924 nan 8.270 nan 0.000 0.383 288 G N 2.550 111.432 108.800 0.137 0.000 2.205 288 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.261 288 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.261 288 G C 0.175 175.247 174.900 0.286 0.000 0.980 288 G CA 0.615 45.831 45.100 0.193 0.000 0.632 288 G HN 0.958 nan 8.290 nan 0.000 0.533 289 T N -2.747 111.935 114.554 0.213 0.000 2.937 289 T HA 0.629 4.979 4.350 -0.000 0.000 0.283 289 T C 0.516 175.210 174.700 -0.010 0.000 1.012 289 T CA 0.142 62.331 62.100 0.148 0.000 0.997 289 T CB 1.886 70.890 68.868 0.227 0.000 1.136 289 T HN 0.122 nan 8.240 nan 0.000 0.551 290 N N -0.865 117.713 118.700 -0.202 0.000 2.251 290 N HA 0.208 4.948 4.740 -0.000 0.000 0.217 290 N C -1.208 174.152 175.510 -0.250 0.000 1.124 290 N CA -0.476 52.338 53.050 -0.392 0.000 0.843 290 N CB -0.280 37.656 38.487 -0.919 0.000 1.024 290 N HN 0.551 nan 8.380 nan 0.000 0.501 291 Y N 0.437 120.804 120.300 0.112 0.000 2.301 291 Y HA 0.538 5.087 4.550 -0.000 0.000 0.328 291 Y C 0.478 176.432 175.900 0.090 0.000 1.242 291 Y CA -1.158 57.048 58.100 0.176 0.000 1.323 291 Y CB 1.123 39.670 38.460 0.146 0.000 1.266 291 Y HN -0.028 nan 8.280 nan 0.000 0.527 292 A N 2.634 125.617 122.820 0.273 0.000 2.310 292 A HA 0.480 4.800 4.320 -0.000 0.000 0.304 292 A C -1.330 176.329 177.584 0.125 0.000 1.231 292 A CA -0.848 51.276 52.037 0.145 0.000 0.799 292 A CB 0.088 19.131 19.000 0.073 0.000 1.162 292 A HN 0.646 nan 8.150 nan 0.000 0.486 293 D N 2.027 122.492 120.400 0.109 0.000 2.249 293 D HA 0.530 5.170 4.640 -0.000 0.000 0.246 293 D C -0.283 176.066 176.300 0.081 0.000 1.114 293 D CA 0.523 54.569 54.000 0.077 0.000 0.854 293 D CB 1.184 42.026 40.800 0.071 0.000 1.132 293 D HN 0.450 nan 8.370 nan 0.000 0.461 294 I N 1.358 121.971 120.570 0.072 0.000 2.509 294 I HA 0.683 4.852 4.170 -0.000 0.000 0.293 294 I C 0.708 176.885 176.117 0.099 0.000 1.020 294 I CA -0.595 60.735 61.300 0.051 0.000 1.088 294 I CB 2.256 40.233 38.000 -0.037 0.000 1.267 294 I HN 0.345 nan 8.210 nan 0.000 0.430 295 G N 4.477 113.339 108.800 0.103 0.000 2.645 295 G HA2 0.824 4.784 3.960 -0.000 0.000 0.292 295 G HA3 0.824 4.784 3.960 -0.000 0.000 0.292 295 G C -1.618 173.361 174.900 0.131 0.000 1.415 295 G CA -0.506 44.682 45.100 0.147 0.000 0.785 295 G HN 0.603 nan 8.290 nan 0.000 0.483 296 F N -1.991 117.973 119.950 0.025 0.000 2.807 296 F HA 0.847 5.374 4.527 -0.000 0.000 0.316 296 F C -1.428 174.413 175.800 0.069 0.000 1.162 296 F CA -1.268 56.720 58.000 -0.019 0.000 0.910 296 F CB 1.891 40.805 39.000 -0.142 0.000 1.314 296 F HN 0.708 nan 8.300 nan 0.000 0.454 297 E N 1.653 122.026 120.200 0.288 0.000 2.278 297 E HA 0.580 4.930 4.350 -0.000 0.000 0.272 297 E C -2.357 174.398 176.600 0.258 0.000 0.890 297 E CA -1.020 55.512 56.400 0.219 0.000 0.770 297 E CB 2.347 32.141 29.700 0.158 0.000 1.212 297 E HN 0.853 nan 8.360 nan 0.000 0.415 298 L N 3.991 125.374 121.223 0.266 0.000 2.272 298 L HA 0.384 4.724 4.340 -0.000 0.000 0.289 298 L C -0.511 176.435 176.870 0.126 0.000 1.032 298 L CA -0.153 54.796 54.840 0.181 0.000 0.810 298 L CB 1.408 43.590 42.059 0.205 0.000 1.205 298 L HN 0.641 nan 8.230 nan 0.000 0.422 299 E N 3.649 123.900 120.200 0.085 0.000 2.029 299 E HA 0.031 4.381 4.350 -0.000 0.000 0.276 299 E C 0.528 177.185 176.600 0.096 0.000 1.163 299 E CA 0.111 56.558 56.400 0.078 0.000 0.909 299 E CB 0.562 30.294 29.700 0.055 0.000 1.046 299 E HN 0.803 nan 8.360 nan 0.000 0.406 300 E N 2.955 123.212 120.200 0.095 0.000 2.055 300 E HA -0.292 4.058 4.350 -0.000 0.000 0.209 300 E C 1.334 177.989 176.600 0.091 0.000 1.036 300 E CA 1.945 58.401 56.400 0.094 0.000 0.849 300 E CB 0.041 29.790 29.700 0.083 0.000 0.767 300 E HN 0.693 nan 8.360 nan 0.000 0.461 301 D N -0.519 119.930 120.400 0.081 0.000 2.348 301 D HA -0.107 4.533 4.640 -0.000 0.000 0.216 301 D C 1.658 178.013 176.300 0.092 0.000 0.970 301 D CA 1.649 55.694 54.000 0.076 0.000 0.889 301 D CB -0.200 40.637 40.800 0.062 0.000 0.912 301 D HN 0.305 nan 8.370 nan 0.000 0.524 302 T N -5.157 109.472 114.554 0.124 0.000 2.969 302 T HA 0.408 4.758 4.350 -0.000 0.000 0.250 302 T C 1.790 176.651 174.700 0.268 0.000 1.021 302 T CA 0.553 62.764 62.100 0.184 0.000 1.003 302 T CB 0.379 69.382 68.868 0.225 0.000 1.040 302 T HN 0.296 nan 8.240 nan 0.000 0.492 303 G N 2.020 110.950 108.800 0.218 0.000 2.179 303 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.260 303 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.260 303 G C 0.146 175.205 174.900 0.266 0.000 0.977 303 G CA 0.167 45.415 45.100 0.246 0.000 0.641 303 G HN 0.853 nan 8.290 nan 0.000 0.533 304 R N -0.039 120.556 120.500 0.158 0.000 2.489 304 R HA 0.514 4.854 4.340 -0.000 0.000 0.287 304 R C -0.288 175.923 176.300 -0.149 0.000 1.053 304 R CA -0.377 55.571 56.100 -0.252 0.000 1.036 304 R CB 0.236 30.360 30.300 -0.293 0.000 0.966 304 R HN 0.359 nan 8.270 nan 0.000 0.432 305 L N 5.294 126.386 121.223 -0.219 0.000 2.333 305 L HA 0.391 4.731 4.340 -0.000 0.000 0.280 305 L C -1.374 175.436 176.870 -0.100 0.000 1.004 305 L CA -0.536 54.238 54.840 -0.110 0.000 0.820 305 L CB 2.141 44.109 42.059 -0.152 0.000 1.247 305 L HN 0.390 nan 8.230 nan 0.000 0.416 306 V N 6.202 126.108 119.914 -0.012 0.000 2.334 306 V HA 0.469 4.588 4.120 -0.000 0.000 0.281 306 V C 0.213 176.345 176.094 0.062 0.000 1.016 306 V CA -0.522 61.773 62.300 -0.008 0.000 0.832 306 V CB 1.302 33.108 31.823 -0.028 0.000 0.999 306 V HN 0.631 nan 8.190 nan 0.000 0.439 310 A N 3.364 126.236 122.820 0.086 0.000 2.355 310 A HA 1.016 5.336 4.320 -0.000 0.000 0.317 310 A C -0.531 177.106 177.584 0.089 0.000 1.094 310 A CA -0.850 51.236 52.037 0.082 0.000 0.764 310 A CB 0.672 19.727 19.000 0.091 0.000 1.230 310 A HN 1.069 nan 8.150 nan 0.000 0.448 311 I N -1.379 119.238 120.570 0.078 0.000 3.093 311 I HA 0.543 4.713 4.170 -0.000 0.000 0.308 311 I C -1.399 174.756 176.117 0.064 0.000 1.303 311 I CA -0.947 60.402 61.300 0.081 0.000 0.975 311 I CB 2.162 40.206 38.000 0.074 0.000 1.286 311 I HN 0.491 nan 8.210 nan 0.000 0.459 312 D N 2.950 123.386 120.400 0.060 0.000 2.277 312 D HA 0.123 4.763 4.640 -0.000 0.000 0.249 312 D C 0.829 177.151 176.300 0.036 0.000 1.134 312 D CA -0.215 53.809 54.000 0.040 0.000 0.863 312 D CB 1.113 41.936 40.800 0.039 0.000 1.143 312 D HN 0.730 nan 8.370 nan 0.000 0.458 313 N N 4.528 123.248 118.700 0.034 0.000 2.289 313 N HA -0.168 4.572 4.740 -0.000 0.000 0.184 313 N C 1.623 177.161 175.510 0.047 0.000 1.016 313 N CA 0.799 53.880 53.050 0.051 0.000 0.872 313 N CB -0.161 38.357 38.487 0.052 0.000 0.973 313 N HN 0.495 nan 8.380 nan 0.000 0.433 314 L N 0.015 121.249 121.223 0.018 0.000 2.375 314 L HA 0.109 4.449 4.340 -0.000 0.000 0.215 314 L C 1.855 178.707 176.870 -0.030 0.000 1.108 314 L CA 0.073 54.916 54.840 0.005 0.000 0.830 314 L CB 0.135 42.185 42.059 -0.016 0.000 0.959 314 L HN -0.027 nan 8.230 nan 0.000 0.457 315 V N -0.655 119.236 119.914 -0.037 0.000 2.943 315 V HA -0.027 4.093 4.120 -0.000 0.000 0.211 315 V C 2.066 178.108 176.094 -0.086 0.000 1.187 315 V CA 0.583 62.834 62.300 -0.081 0.000 1.278 315 V CB -0.283 31.497 31.823 -0.070 0.000 1.008 315 V HN 0.125 nan 8.190 nan 0.000 0.509 316 K N 1.583 121.951 120.400 -0.054 0.000 2.152 316 K HA -0.106 4.214 4.320 -0.000 0.000 0.206 316 K C 1.703 178.385 176.600 0.137 0.000 1.048 316 K CA 1.783 58.063 56.287 -0.013 0.000 0.933 316 K CB -1.010 31.489 32.500 -0.002 0.000 0.721 316 K HN 0.518 nan 8.250 nan 0.000 0.447 317 G N -1.812 107.053 108.800 0.109 0.000 2.813 317 G HA2 -0.010 3.950 3.960 -0.000 0.000 0.209 317 G HA3 -0.010 3.950 3.960 -0.000 0.000 0.209 317 G C 0.701 175.709 174.900 0.181 0.000 1.150 317 G CA 0.929 46.135 45.100 0.177 0.000 0.785 317 G HN 0.404 nan 8.290 nan 0.000 0.535 318 T N -0.575 113.953 114.554 -0.043 0.000 3.414 318 T HA 0.351 4.701 4.350 -0.000 0.000 0.143 318 T C 2.400 176.847 174.700 -0.422 0.000 0.856 318 T CA 0.579 62.557 62.100 -0.203 0.000 0.849 318 T CB -0.532 68.328 68.868 -0.013 0.000 1.227 318 T HN 0.078 nan 8.240 nan 0.000 0.278 319 A N 1.114 123.833 122.820 -0.169 0.000 1.969 319 A HA 0.262 4.582 4.320 -0.000 0.000 0.218 319 A C 2.280 179.730 177.584 -0.225 0.000 1.169 319 A CA 2.174 54.163 52.037 -0.080 0.000 0.635 319 A CB -1.361 17.629 19.000 -0.017 0.000 0.810 319 A HN 0.572 nan 8.150 nan 0.000 0.445 320 G N -0.059 108.591 108.800 -0.251 0.000 2.404 320 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.215 320 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.215 320 G C 1.498 176.266 174.900 -0.220 0.000 1.174 320 G CA 1.200 46.139 45.100 -0.268 0.000 0.780 320 G HN 0.902 nan 8.290 nan 0.000 0.537 321 H N 0.035 119.026 119.070 -0.131 0.000 2.457 321 H HA 0.269 4.825 4.556 -0.000 0.000 0.294 321 H C 2.508 177.824 175.328 -0.020 0.000 1.064 321 H CA 0.945 56.932 56.048 -0.101 0.000 1.330 321 H CB -0.207 29.504 29.762 -0.086 0.000 1.395 321 H HN 0.318 nan 8.280 nan 0.000 0.541 322 A N 1.873 124.608 122.820 -0.141 0.000 1.898 322 A HA -0.071 4.248 4.320 -0.000 0.000 0.216 322 A C 2.468 180.171 177.584 0.198 0.000 1.181 322 A CA 1.154 53.254 52.037 0.104 0.000 0.620 322 A CB -0.628 18.443 19.000 0.118 0.000 0.819 322 A HN 0.390 nan 8.150 nan 0.000 0.442 323 L N -0.241 121.031 121.223 0.081 0.000 2.109 323 L HA -0.126 4.213 4.340 -0.000 0.000 0.207 323 L C 2.433 179.358 176.870 0.093 0.000 1.086 323 L CA 2.452 57.312 54.840 0.034 0.000 0.760 323 L CB -0.753 41.142 42.059 -0.273 0.000 0.910 323 L HN 0.586 nan 8.230 nan 0.000 0.437 324 Q N -0.655 119.169 119.800 0.040 0.000 2.096 324 Q HA -0.233 4.107 4.340 -0.000 0.000 0.204 324 Q C 2.104 178.190 176.000 0.143 0.000 0.982 324 Q CA 1.963 57.819 55.803 0.088 0.000 0.850 324 Q CB -0.193 28.557 28.738 0.020 0.000 0.901 324 Q HN 0.656 nan 8.270 nan 0.000 0.422 325 A N 0.514 123.419 122.820 0.142 0.000 1.969 325 A HA -0.158 4.161 4.320 -0.000 0.000 0.218 325 A C 1.929 179.588 177.584 0.125 0.000 1.169 325 A CA 1.160 53.282 52.037 0.141 0.000 0.635 325 A CB -0.570 18.527 19.000 0.161 0.000 0.810 325 A HN 0.475 nan 8.150 nan 0.000 0.445 326 L N 0.154 121.465 121.223 0.147 0.000 2.141 326 L HA -0.086 4.254 4.340 -0.000 0.000 0.209 326 L C 1.742 178.662 176.870 0.083 0.000 1.094 326 L CA 1.853 56.764 54.840 0.118 0.000 0.763 326 L CB -0.693 41.485 42.059 0.197 0.000 0.908 326 L HN 0.286 nan 8.230 nan 0.000 0.437 327 N N -0.618 118.204 118.700 0.203 0.000 2.188 327 N HA -0.131 4.609 4.740 -0.000 0.000 0.184 327 N C 1.870 177.456 175.510 0.127 0.000 1.018 327 N CA 1.632 54.864 53.050 0.304 0.000 0.858 327 N CB -0.322 38.397 38.487 0.387 0.000 0.989 327 N HN 0.269 nan 8.380 nan 0.000 0.426 328 V N 1.336 121.311 119.914 0.102 0.000 2.261 328 V HA -0.167 3.952 4.120 -0.000 0.000 0.246 328 V C 1.579 177.661 176.094 -0.019 0.000 1.047 328 V CA 0.963 63.301 62.300 0.063 0.000 1.015 328 V CB -0.399 31.475 31.823 0.085 0.000 0.642 328 V HN 0.287 nan 8.190 nan 0.000 0.446 332 W N 0.658 122.045 121.300 0.146 0.000 2.436 332 W HA 0.531 5.191 4.660 -0.000 0.000 0.347 332 W C -2.331 174.288 176.519 0.167 0.000 1.136 332 W CA -3.295 54.175 57.345 0.208 0.000 1.286 332 W CB -0.008 29.662 29.460 0.351 0.000 1.253 332 W HN -0.095 nan 8.180 nan 0.000 0.617 333 P HA -0.036 nan 4.420 nan 0.000 0.261 333 P C 0.782 178.221 177.300 0.233 0.000 1.183 333 P CA 0.657 63.892 63.100 0.225 0.000 0.761 333 P CB 0.626 32.413 31.700 0.145 0.000 0.785 334 E N 1.345 121.667 120.200 0.203 0.000 2.160 334 E HA -0.179 4.171 4.350 -0.000 0.000 0.195 334 E C 1.390 178.177 176.600 0.311 0.000 0.991 334 E CA 1.780 58.328 56.400 0.248 0.000 0.810 334 E CB -0.193 29.645 29.700 0.230 0.000 0.742 334 E HN 0.609 nan 8.360 nan 0.000 0.466 335 T N -0.890 113.796 114.554 0.220 0.000 3.148 335 T HA 0.018 4.368 4.350 -0.000 0.000 0.253 335 T C 0.688 175.465 174.700 0.129 0.000 1.134 335 T CA -0.293 61.964 62.100 0.261 0.000 1.051 335 T CB -0.020 68.870 68.868 0.036 0.000 0.959 335 T HN -0.116 nan 8.240 nan 0.000 0.525 336 L N 2.609 123.856 121.223 0.040 0.000 2.562 336 L HA 0.452 4.792 4.340 -0.000 0.000 0.271 336 L C 1.421 178.153 176.870 -0.231 0.000 1.167 336 L CA 1.231 55.954 54.840 -0.196 0.000 0.917 336 L CB -0.492 41.346 42.059 -0.369 0.000 1.187 336 L HN 0.587 nan 8.230 nan 0.000 0.482 337 G N 3.901 112.548 108.800 -0.255 0.000 2.179 337 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.260 337 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.260 337 G C 0.493 175.339 174.900 -0.089 0.000 0.977 337 G CA 0.414 45.411 45.100 -0.170 0.000 0.641 337 G HN 0.565 nan 8.290 nan 0.000 0.533 338 L N -0.216 120.987 121.223 -0.034 0.000 3.289 338 L HA 0.399 4.738 4.340 -0.000 0.000 0.291 338 L C 0.989 177.920 176.870 0.102 0.000 1.279 338 L CA 0.032 54.850 54.840 -0.035 0.000 1.025 338 L CB 0.949 42.910 42.059 -0.163 0.000 1.413 338 L HN 0.090 nan 8.230 nan 0.000 0.593 339 D N 0.141 120.597 120.400 0.094 0.000 2.328 339 D HA -0.006 4.634 4.640 -0.000 0.000 0.221 339 D C 0.460 176.841 176.300 0.136 0.000 1.072 339 D CA -0.179 53.884 54.000 0.105 0.000 0.850 339 D CB 0.300 41.131 40.800 0.053 0.000 0.922 339 D HN 0.062 nan 8.370 nan 0.000 0.516 340 F N 1.740 121.687 119.950 -0.005 0.000 2.578 340 F HA 0.171 4.698 4.527 -0.000 0.000 0.381 340 F C -1.350 174.506 175.800 0.094 0.000 1.069 340 F CA -2.080 55.932 58.000 0.021 0.000 1.231 340 F CB 0.966 39.961 39.000 -0.008 0.000 1.086 340 F HN 0.014 nan 8.300 nan 0.000 0.564 341 P HA 0.177 nan 4.420 nan 0.000 0.236 341 P C 0.326 177.396 177.300 -0.382 0.000 1.177 341 P CA 1.127 64.081 63.100 -0.243 0.000 0.773 341 P CB 0.045 31.632 31.700 -0.189 0.000 0.878 342 G N 0.044 108.223 108.800 -1.034 0.000 2.712 342 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.683 342 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.683 342 G C -1.192 173.549 174.900 -0.265 0.000 1.320 342 G CA -0.716 44.107 45.100 -0.462 0.000 0.847 342 G HN 0.240 nan 8.290 nan 0.000 0.553 343 L N -0.026 121.216 121.223 0.032 0.000 2.319 343 L HA 0.865 5.205 4.340 -0.000 0.000 0.267 343 L C 0.029 177.045 176.870 0.244 0.000 1.011 343 L CA -1.122 53.782 54.840 0.107 0.000 0.818 343 L CB 2.389 44.532 42.059 0.140 0.000 1.316 343 L HN 1.017 nan 8.230 nan 0.000 0.432 344 H N 1.506 120.636 119.070 0.100 0.000 3.128 344 H HA 0.492 5.048 4.556 -0.000 0.000 0.336 344 H C -2.534 172.839 175.328 0.075 0.000 1.026 344 H CA -1.184 54.948 56.048 0.140 0.000 1.376 344 H CB 1.277 31.014 29.762 -0.042 0.000 1.882 344 H HN 0.520 nan 8.280 nan 0.000 0.479 345 P HA 0.000 nan 4.420 nan 0.000 0.216 345 P CA 0.000 62.926 63.100 -0.289 0.000 0.800 345 P CB 0.000 31.546 31.700 -0.258 0.000 0.726