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 1tmx_1_A DATA FIRST_RESID 2 DATA SEQUENCE STPVSAEQQA REQDLVERVL RSFDATADPR LKQVMQALTR HLHAFLREVR DATA SEQUENCE LTEAEWETGI GFLTDAGHVT NERRQEFILL SDVLGASMQT IAMNNEAHGD DATA SEQUENCE ATEATVFGPF FVEGSPRIES GGDIAGGAAG EPCWVEGTVT DTDGNPVPDA DATA SEQUENCE RIEVWEADDD GFYDVQYDDD RTAARAHLLS GPDGGYAFWA ITPTPYPIPH DATA SEQUENCE DGPVGRMLAA TGRSPMRASH LHFMVTAPGR RTLVTHIFVE GDELLDRDSV DATA SEQUENCE FGVKDSLVKS FERQPAGAPT PGGREIDGPW SRVRFDIVLA PA 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.594 174.600 -0.009 0.000 1.055 2 S CA 0.000 58.193 58.200 -0.011 0.000 1.107 2 S CB 0.000 nan 63.200 nan 0.000 0.593 3 T N 4.196 118.744 114.554 -0.010 0.000 2.834 3 T HA 0.535 4.885 4.350 -0.000 0.000 0.298 3 T C -2.187 172.507 174.700 -0.010 0.000 0.966 3 T CA -0.147 61.948 62.100 -0.009 0.000 1.141 3 T CB 0.187 69.050 68.868 -0.009 0.000 0.905 3 T HN 0.498 nan 8.240 nan 0.000 0.535 4 P HA 0.127 nan 4.420 nan 0.000 0.263 4 P C -0.617 176.678 177.300 -0.009 0.000 1.195 4 P CA -0.261 62.834 63.100 -0.008 0.000 0.762 4 P CB 0.238 31.934 31.700 -0.006 0.000 0.799 5 V N 3.468 123.376 119.914 -0.010 0.000 2.508 5 V HA 0.088 4.208 4.120 -0.000 0.000 0.281 5 V C 1.391 177.480 176.094 -0.009 0.000 1.041 5 V CA -0.267 62.027 62.300 -0.011 0.000 1.016 5 V CB 0.445 32.261 31.823 -0.012 0.000 0.984 5 V HN 0.802 nan 8.190 nan 0.000 0.478 6 S N 4.647 120.342 115.700 -0.009 0.000 2.600 6 S HA 0.417 4.887 4.470 -0.000 0.000 0.265 6 S C 1.382 175.978 174.600 -0.007 0.000 1.325 6 S CA 0.039 58.235 58.200 -0.008 0.000 1.002 6 S CB 1.397 64.593 63.200 -0.008 0.000 0.921 6 S HN 1.043 nan 8.310 nan 0.000 0.554 7 A N 1.356 124.172 122.820 -0.007 0.000 1.902 7 A HA -0.032 4.287 4.320 -0.000 0.000 0.217 7 A C 2.005 179.584 177.584 -0.007 0.000 1.181 7 A CA 1.746 53.779 52.037 -0.007 0.000 0.623 7 A CB -1.259 17.737 19.000 -0.006 0.000 0.818 7 A HN 0.907 nan 8.150 nan 0.000 0.443 8 E N -0.499 119.696 120.200 -0.008 0.000 2.070 8 E HA -0.249 4.101 4.350 -0.000 0.000 0.197 8 E C 2.157 178.751 176.600 -0.009 0.000 1.004 8 E CA 1.757 58.151 56.400 -0.008 0.000 0.805 8 E CB -0.311 29.384 29.700 -0.009 0.000 0.744 8 E HN 0.707 nan 8.360 nan 0.000 0.451 9 Q N 0.604 120.398 119.800 -0.009 0.000 2.079 9 Q HA -0.162 4.177 4.340 -0.000 0.000 0.200 9 Q C 2.127 178.122 176.000 -0.008 0.000 0.974 9 Q CA 1.867 57.664 55.803 -0.010 0.000 0.840 9 Q CB -0.199 28.533 28.738 -0.011 0.000 0.898 9 Q HN 0.396 nan 8.270 nan 0.000 0.430 10 Q N -0.928 118.867 119.800 -0.008 0.000 2.096 10 Q HA -0.164 4.176 4.340 -0.000 0.000 0.204 10 Q C 1.804 177.800 176.000 -0.006 0.000 0.982 10 Q CA 1.667 57.466 55.803 -0.006 0.000 0.850 10 Q CB -0.308 28.427 28.738 -0.006 0.000 0.901 10 Q HN 0.494 nan 8.270 nan 0.000 0.422 11 A N 0.733 123.548 122.820 -0.008 0.000 1.898 11 A HA -0.171 4.148 4.320 -0.000 0.000 0.216 11 A C 2.019 179.597 177.584 -0.011 0.000 1.181 11 A CA 1.348 53.379 52.037 -0.009 0.000 0.620 11 A CB -0.425 18.569 19.000 -0.010 0.000 0.819 11 A HN 0.354 nan 8.150 nan 0.000 0.442 12 R N -0.205 120.289 120.500 -0.010 0.000 2.091 12 R HA -0.153 4.187 4.340 -0.000 0.000 0.238 12 R C 2.136 178.432 176.300 -0.007 0.000 1.136 12 R CA 1.762 57.856 56.100 -0.010 0.000 0.959 12 R CB -0.339 29.954 30.300 -0.011 0.000 0.856 12 R HN 0.698 nan 8.270 nan 0.000 0.437 13 E N 0.200 120.399 120.200 -0.002 0.000 2.072 13 E HA -0.234 4.115 4.350 -0.000 0.000 0.191 13 E C 2.058 178.660 176.600 0.004 0.000 0.985 13 E CA 0.894 57.301 56.400 0.012 0.000 0.801 13 E CB -0.034 29.677 29.700 0.019 0.000 0.750 13 E HN 0.141 nan 8.360 nan 0.000 0.452 14 Q N 1.535 121.331 119.800 -0.006 0.000 2.096 14 Q HA -0.224 4.116 4.340 -0.000 0.000 0.204 14 Q C 1.506 177.486 176.000 -0.032 0.000 0.982 14 Q CA 2.011 57.803 55.803 -0.018 0.000 0.850 14 Q CB -0.288 28.441 28.738 -0.015 0.000 0.901 14 Q HN 0.176 nan 8.270 nan 0.000 0.422 15 D N -1.231 119.153 120.400 -0.026 0.000 2.144 15 D HA -0.146 4.494 4.640 -0.000 0.000 0.199 15 D C 1.671 177.945 176.300 -0.044 0.000 0.984 15 D CA 0.950 54.931 54.000 -0.031 0.000 0.834 15 D CB -0.124 40.662 40.800 -0.023 0.000 0.955 15 D HN 0.328 nan 8.370 nan 0.000 0.465 16 L N -0.148 121.049 121.223 -0.042 0.000 2.056 16 L HA -0.077 4.263 4.340 -0.000 0.000 0.207 16 L C 2.135 178.923 176.870 -0.137 0.000 1.078 16 L CA 1.339 56.145 54.840 -0.056 0.000 0.749 16 L CB -0.602 41.451 42.059 -0.010 0.000 0.901 16 L HN -0.010 nan 8.230 nan 0.000 0.433 17 V N -0.031 119.773 119.914 -0.184 0.000 2.332 17 V HA -0.313 3.807 4.120 -0.000 0.000 0.248 17 V C 2.532 178.519 176.094 -0.179 0.000 1.055 17 V CA 2.131 64.237 62.300 -0.323 0.000 1.038 17 V CB -0.804 30.891 31.823 -0.213 0.000 0.651 17 V HN 0.516 nan 8.190 nan 0.000 0.450 18 E N -0.222 119.917 120.200 -0.102 0.000 2.110 18 E HA -0.218 4.132 4.350 -0.000 0.000 0.193 18 E C 2.491 179.057 176.600 -0.057 0.000 0.988 18 E CA 1.139 57.501 56.400 -0.063 0.000 0.804 18 E CB -0.191 29.483 29.700 -0.043 0.000 0.745 18 E HN 0.538 nan 8.360 nan 0.000 0.458 19 R N 0.256 120.716 120.500 -0.067 0.000 2.091 19 R HA -0.129 4.211 4.340 -0.000 0.000 0.238 19 R C 2.407 178.660 176.300 -0.079 0.000 1.136 19 R CA 1.335 57.396 56.100 -0.065 0.000 0.959 19 R CB -0.322 29.942 30.300 -0.059 0.000 0.856 19 R HN 0.083 nan 8.270 nan 0.000 0.437 20 V N 1.376 121.236 119.914 -0.090 0.000 2.427 20 V HA -0.193 3.926 4.120 -0.000 0.000 0.248 20 V C 2.293 178.397 176.094 0.016 0.000 1.051 20 V CA 1.499 63.759 62.300 -0.067 0.000 1.048 20 V CB -0.430 31.369 31.823 -0.041 0.000 0.666 20 V HN 0.267 nan 8.190 nan 0.000 0.456 21 L N 0.534 121.782 121.223 0.042 0.000 2.056 21 L HA -0.166 4.174 4.340 -0.000 0.000 0.207 21 L C 2.808 179.753 176.870 0.125 0.000 1.078 21 L CA 2.035 56.962 54.840 0.145 0.000 0.749 21 L CB -0.641 41.454 42.059 0.060 0.000 0.901 21 L HN 0.421 nan 8.230 nan 0.000 0.433 22 R N 0.131 120.645 120.500 0.023 0.000 2.189 22 R HA -0.095 4.245 4.340 -0.000 0.000 0.218 22 R C 2.262 178.532 176.300 -0.050 0.000 1.074 22 R CA 1.214 57.316 56.100 0.003 0.000 0.991 22 R CB -0.704 29.588 30.300 -0.013 0.000 0.883 22 R HN 0.326 nan 8.270 nan 0.000 0.457 23 S N 0.529 116.136 115.700 -0.155 0.000 2.420 23 S HA -0.140 4.330 4.470 -0.000 0.000 0.237 23 S C 1.235 175.592 174.600 -0.404 0.000 1.023 23 S CA 0.782 58.787 58.200 -0.324 0.000 0.991 23 S CB -0.420 62.493 63.200 -0.477 0.000 0.792 23 S HN 0.446 nan 8.310 nan 0.000 0.488 24 F N 1.761 121.711 119.950 -0.001 0.000 2.765 24 F HA 0.328 4.854 4.527 -0.001 0.000 0.302 24 F C 1.644 177.445 175.800 0.000 0.000 1.111 24 F CA -0.551 57.450 58.000 0.003 0.000 1.359 24 F CB -0.270 38.733 39.000 0.006 0.000 1.097 24 F HN 0.111 nan 8.300 nan 0.000 0.577 25 D N 0.674 121.142 120.400 0.113 0.000 2.182 25 D HA -0.155 4.485 4.640 -0.000 0.000 0.201 25 D C 2.200 178.538 176.300 0.062 0.000 0.986 25 D CA 1.276 55.322 54.000 0.077 0.000 0.847 25 D CB -0.104 40.717 40.800 0.036 0.000 0.942 25 D HN 0.262 nan 8.370 nan 0.000 0.467 26 A N -0.129 122.723 122.820 0.053 0.000 2.251 26 A HA 0.081 4.401 4.320 -0.000 0.000 0.209 26 A C 0.961 178.579 177.584 0.056 0.000 1.187 26 A CA 0.028 52.090 52.037 0.041 0.000 0.823 26 A CB -0.179 18.833 19.000 0.021 0.000 0.846 26 A HN 0.021 nan 8.150 nan 0.000 0.486 27 T N 1.048 115.657 114.554 0.091 0.000 2.905 27 T HA 0.255 4.605 4.350 -0.000 0.000 0.299 27 T C 1.542 176.275 174.700 0.055 0.000 1.024 27 T CA 0.453 62.609 62.100 0.093 0.000 1.151 27 T CB 1.170 70.114 68.868 0.128 0.000 0.987 27 T HN 0.440 nan 8.240 nan 0.000 0.535 28 A N 3.028 125.873 122.820 0.042 0.000 1.929 28 A HA 0.007 4.327 4.320 -0.000 0.000 0.216 28 A C 1.214 178.810 177.584 0.021 0.000 1.176 28 A CA 0.648 52.701 52.037 0.027 0.000 0.628 28 A CB 0.010 19.023 19.000 0.022 0.000 0.816 28 A HN 0.805 nan 8.150 nan 0.000 0.444 29 D N -0.179 120.233 120.400 0.020 0.000 2.313 29 D HA 0.193 4.833 4.640 -0.000 0.000 0.239 29 D C -1.752 174.553 176.300 0.008 0.000 1.142 29 D CA -1.746 52.260 54.000 0.011 0.000 0.847 29 D CB 1.534 42.337 40.800 0.006 0.000 1.082 29 D HN 0.094 nan 8.370 nan 0.000 0.480 30 P HA -0.118 nan 4.420 nan 0.000 0.221 30 P C 1.253 178.549 177.300 -0.007 0.000 1.150 30 P CA 0.473 63.575 63.100 0.003 0.000 0.800 30 P CB 0.561 32.264 31.700 0.004 0.000 0.787 31 R N 0.466 120.960 120.500 -0.010 0.000 2.066 31 R HA -0.070 4.270 4.340 -0.000 0.000 0.232 31 R C 2.285 178.566 176.300 -0.032 0.000 1.131 31 R CA 1.003 57.092 56.100 -0.019 0.000 0.955 31 R CB -1.845 28.446 30.300 -0.016 0.000 0.851 31 R HN 0.058 nan 8.270 nan 0.000 0.432 32 L N 1.245 122.451 121.223 -0.029 0.000 2.042 32 L HA -0.146 4.194 4.340 -0.000 0.000 0.210 32 L C 2.197 179.018 176.870 -0.082 0.000 1.076 32 L CA 2.139 56.951 54.840 -0.047 0.000 0.749 32 L CB -0.716 41.330 42.059 -0.022 0.000 0.893 32 L HN 0.301 nan 8.230 nan 0.000 0.432 33 K N -0.963 119.408 120.400 -0.049 0.000 2.026 33 K HA -0.278 4.042 4.320 -0.000 0.000 0.208 33 K C 2.244 178.786 176.600 -0.097 0.000 1.048 33 K CA 1.951 58.205 56.287 -0.056 0.000 0.929 33 K CB -0.268 32.240 32.500 0.012 0.000 0.713 33 K HN 0.578 nan 8.250 nan 0.000 0.439 34 Q N 0.358 120.122 119.800 -0.059 0.000 2.096 34 Q HA -0.157 4.183 4.340 -0.000 0.000 0.204 34 Q C 1.925 177.880 176.000 -0.075 0.000 0.982 34 Q CA 1.851 57.624 55.803 -0.050 0.000 0.850 34 Q CB 0.052 28.774 28.738 -0.027 0.000 0.901 34 Q HN 0.216 nan 8.270 nan 0.000 0.422 35 V N 0.711 120.572 119.914 -0.090 0.000 2.295 35 V HA -0.275 3.845 4.120 -0.000 0.000 0.246 35 V C 2.438 178.433 176.094 -0.165 0.000 1.049 35 V CA 1.580 63.822 62.300 -0.096 0.000 1.024 35 V CB -0.452 31.322 31.823 -0.081 0.000 0.648 35 V HN 0.474 nan 8.190 nan 0.000 0.447 36 M N -0.668 118.750 119.600 -0.302 0.000 2.175 36 M HA -0.153 4.327 4.480 -0.000 0.000 0.264 36 M C 2.193 178.165 176.300 -0.547 0.000 1.063 36 M CA 1.530 56.484 55.300 -0.576 0.000 1.119 36 M CB -1.226 30.703 32.600 -1.119 0.000 1.377 36 M HN 0.423 nan 8.290 nan 0.000 0.415 37 Q N -0.459 119.127 119.800 -0.357 0.000 2.119 37 Q HA -0.043 4.296 4.340 -0.000 0.000 0.201 37 Q C 2.196 178.164 176.000 -0.053 0.000 0.972 37 Q CA 1.562 57.284 55.803 -0.136 0.000 0.847 37 Q CB -0.180 28.532 28.738 -0.044 0.000 0.903 37 Q HN 0.562 nan 8.270 nan 0.000 0.433 38 A N 0.994 123.792 122.820 -0.038 0.000 1.898 38 A HA -0.138 4.182 4.320 -0.000 0.000 0.216 38 A C 2.021 179.678 177.584 0.120 0.000 1.181 38 A CA 0.821 52.892 52.037 0.058 0.000 0.620 38 A CB -0.650 18.400 19.000 0.083 0.000 0.819 38 A HN 0.409 nan 8.150 nan 0.000 0.442 39 L N -0.521 120.724 121.223 0.036 0.000 2.046 39 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 39 L C 2.539 179.476 176.870 0.110 0.000 1.077 39 L CA 2.265 57.141 54.840 0.059 0.000 0.747 39 L CB -0.552 41.494 42.059 -0.021 0.000 0.896 39 L HN 0.383 nan 8.230 nan 0.000 0.432 40 T N -0.270 114.337 114.554 0.088 0.000 2.684 40 T HA -0.223 4.127 4.350 -0.000 0.000 0.267 40 T C 1.960 176.781 174.700 0.201 0.000 1.036 40 T CA 1.748 63.969 62.100 0.202 0.000 1.148 40 T CB -0.209 68.775 68.868 0.192 0.000 0.863 40 T HN 0.374 nan 8.240 nan 0.000 0.436 41 R N -0.156 120.378 120.500 0.057 0.000 2.075 41 R HA -0.047 4.293 4.340 -0.000 0.000 0.232 41 R C 2.488 178.753 176.300 -0.059 0.000 1.126 41 R CA 1.156 57.230 56.100 -0.044 0.000 0.963 41 R CB -0.302 29.885 30.300 -0.187 0.000 0.858 41 R HN 0.541 nan 8.270 nan 0.000 0.435 42 H N 0.178 119.307 119.070 0.098 0.000 2.428 42 H HA -0.081 4.475 4.556 -0.001 0.000 0.296 42 H C 2.084 177.493 175.328 0.135 0.000 1.062 42 H CA 1.058 57.163 56.048 0.094 0.000 1.350 42 H CB -0.013 29.775 29.762 0.043 0.000 1.403 42 H HN 0.097 nan 8.280 nan 0.000 0.533 43 L N 0.625 121.989 121.223 0.234 0.000 2.056 43 L HA -0.131 4.209 4.340 -0.000 0.000 0.207 43 L C 2.263 179.234 176.870 0.168 0.000 1.078 43 L CA 1.714 56.668 54.840 0.190 0.000 0.749 43 L CB -0.670 41.468 42.059 0.132 0.000 0.901 43 L HN 0.228 nan 8.230 nan 0.000 0.433 44 H N -0.675 118.480 119.070 0.143 0.000 2.428 44 H HA 0.044 4.600 4.556 -0.000 0.000 0.296 44 H C 2.093 177.471 175.328 0.083 0.000 1.062 44 H CA 1.107 57.217 56.048 0.104 0.000 1.350 44 H CB 0.050 29.850 29.762 0.063 0.000 1.403 44 H HN 0.537 nan 8.280 nan 0.000 0.533 45 A N 1.253 124.184 122.820 0.185 0.000 1.933 45 A HA -0.177 4.143 4.320 -0.000 0.000 0.218 45 A C 2.226 179.897 177.584 0.144 0.000 1.175 45 A CA 1.172 53.285 52.037 0.126 0.000 0.628 45 A CB -0.918 18.138 19.000 0.093 0.000 0.814 45 A HN 0.376 nan 8.150 nan 0.000 0.444 46 F N 0.839 120.823 119.950 0.057 0.000 2.075 46 F HA -0.165 4.362 4.527 -0.001 0.000 0.297 46 F C 1.847 177.660 175.800 0.021 0.000 1.113 46 F CA 1.882 59.904 58.000 0.037 0.000 1.218 46 F CB -0.520 38.499 39.000 0.031 0.000 0.984 46 F HN 0.139 nan 8.300 nan 0.000 0.472 47 L N 0.181 121.304 121.223 -0.167 0.000 2.042 47 L HA -0.216 4.124 4.340 -0.000 0.000 0.210 47 L C 2.643 179.372 176.870 -0.234 0.000 1.076 47 L CA 1.735 56.388 54.840 -0.312 0.000 0.749 47 L CB -0.666 41.329 42.059 -0.108 0.000 0.893 47 L HN 0.092 nan 8.230 nan 0.000 0.432 48 R N -0.626 119.813 120.500 -0.101 0.000 2.193 48 R HA -0.112 4.228 4.340 -0.000 0.000 0.213 48 R C 2.128 178.382 176.300 -0.077 0.000 1.055 48 R CA 0.605 56.670 56.100 -0.059 0.000 0.995 48 R CB -0.059 30.243 30.300 0.005 0.000 0.893 48 R HN 0.420 nan 8.270 nan 0.000 0.459 49 E N 0.842 120.982 120.200 -0.099 0.000 2.046 49 E HA -0.128 4.221 4.350 -0.000 0.000 0.190 49 E C 1.731 178.259 176.600 -0.121 0.000 0.982 49 E CA 1.476 57.828 56.400 -0.079 0.000 0.800 49 E CB 0.295 29.975 29.700 -0.035 0.000 0.756 49 E HN 0.243 nan 8.360 nan 0.000 0.449 50 V N -1.258 118.514 119.914 -0.236 0.000 3.406 50 V HA 0.134 4.254 4.120 -0.000 0.000 0.263 50 V C 0.078 176.070 176.094 -0.169 0.000 1.172 50 V CA -0.008 62.160 62.300 -0.221 0.000 1.140 50 V CB -0.250 31.369 31.823 -0.341 0.000 0.784 50 V HN 0.197 nan 8.190 nan 0.000 0.467 51 R N -0.630 119.772 120.500 -0.163 0.000 3.146 51 R HA -0.176 4.164 4.340 -0.000 0.000 0.250 51 R C -0.277 175.962 176.300 -0.102 0.000 0.912 51 R CA 0.593 56.628 56.100 -0.109 0.000 0.633 51 R CB -2.649 27.611 30.300 -0.067 0.000 1.180 51 R HN 0.599 nan 8.270 nan 0.000 0.464 52 L N 1.290 122.430 121.223 -0.138 0.000 2.540 52 L HA 0.012 4.352 4.340 -0.000 0.000 0.276 52 L C 1.249 178.113 176.870 -0.009 0.000 1.212 52 L CA 1.064 55.861 54.840 -0.072 0.000 0.893 52 L CB 0.682 42.712 42.059 -0.048 0.000 1.138 52 L HN 0.549 nan 8.230 nan 0.000 0.491 53 T N 0.341 114.910 114.554 0.025 0.000 2.849 53 T HA 0.239 4.589 4.350 -0.000 0.000 0.284 53 T C 0.943 175.698 174.700 0.091 0.000 1.004 53 T CA -0.352 61.771 62.100 0.038 0.000 1.021 53 T CB 0.667 69.557 68.868 0.036 0.000 1.013 53 T HN 0.721 nan 8.240 nan 0.000 0.527 54 E N 0.642 120.881 120.200 0.066 0.000 2.110 54 E HA -0.114 4.236 4.350 -0.000 0.000 0.193 54 E C 2.391 179.119 176.600 0.212 0.000 0.988 54 E CA 1.106 57.574 56.400 0.113 0.000 0.804 54 E CB -0.375 29.344 29.700 0.032 0.000 0.745 54 E HN 0.797 nan 8.360 nan 0.000 0.458 55 A N 1.380 124.284 122.820 0.140 0.000 1.930 55 A HA -0.209 4.110 4.320 -0.000 0.000 0.217 55 A C 1.915 179.587 177.584 0.146 0.000 1.175 55 A CA 1.293 53.411 52.037 0.135 0.000 0.627 55 A CB -0.276 18.776 19.000 0.085 0.000 0.815 55 A HN 0.135 nan 8.150 nan 0.000 0.443 56 E N -1.584 118.701 120.200 0.142 0.000 2.072 56 E HA -0.214 4.136 4.350 -0.000 0.000 0.191 56 E C 1.687 178.388 176.600 0.169 0.000 0.985 56 E CA 1.202 57.679 56.400 0.128 0.000 0.801 56 E CB -0.244 29.518 29.700 0.104 0.000 0.750 56 E HN 0.840 nan 8.360 nan 0.000 0.452 57 W N 2.126 123.448 121.300 0.037 0.000 2.338 57 W HA -0.219 4.440 4.660 -0.001 0.000 0.304 57 W C 1.760 178.311 176.519 0.053 0.000 1.212 57 W CA 1.784 59.157 57.345 0.046 0.000 1.264 57 W CB 0.019 29.498 29.460 0.032 0.000 1.142 57 W HN 0.017 nan 8.180 nan 0.000 0.512 58 E N -0.767 119.567 120.200 0.223 0.000 2.085 58 E HA -0.232 4.117 4.350 -0.000 0.000 0.194 58 E C 2.094 178.654 176.600 -0.067 0.000 0.994 58 E CA 2.176 58.592 56.400 0.027 0.000 0.801 58 E CB -0.509 29.298 29.700 0.179 0.000 0.743 58 E HN 0.201 nan 8.360 nan 0.000 0.453 59 T N -0.066 114.494 114.554 0.010 0.000 2.684 59 T HA -0.167 4.183 4.350 -0.000 0.000 0.267 59 T C 1.841 176.540 174.700 -0.000 0.000 1.036 59 T CA 1.356 63.470 62.100 0.024 0.000 1.148 59 T CB -0.602 68.297 68.868 0.051 0.000 0.863 59 T HN 0.395 nan 8.240 nan 0.000 0.436 60 G N 1.435 110.192 108.800 -0.072 0.000 2.408 60 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.217 60 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.217 60 G C 1.488 176.310 174.900 -0.129 0.000 1.150 60 G CA 0.313 45.353 45.100 -0.100 0.000 0.776 60 G HN 0.375 nan 8.290 nan 0.000 0.542 61 I N 1.852 122.215 120.570 -0.344 0.000 2.179 61 I HA -0.099 4.070 4.170 -0.000 0.000 0.242 61 I C 3.035 179.058 176.117 -0.157 0.000 1.088 61 I CA 1.480 62.555 61.300 -0.375 0.000 1.357 61 I CB -1.484 36.083 38.000 -0.721 0.000 1.051 61 I HN 0.240 nan 8.210 nan 0.000 0.409 62 G N 0.185 108.923 108.800 -0.103 0.000 2.418 62 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.217 62 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.217 62 G C 1.728 176.629 174.900 0.002 0.000 1.158 62 G CA 0.402 45.480 45.100 -0.038 0.000 0.771 62 G HN 0.282 nan 8.290 nan 0.000 0.545 63 F N 1.229 121.121 119.950 -0.095 0.000 2.069 63 F HA -0.054 4.473 4.527 -0.001 0.000 0.298 63 F C 2.539 178.284 175.800 -0.092 0.000 1.113 63 F CA 1.426 59.378 58.000 -0.081 0.000 1.214 63 F CB -0.272 38.691 39.000 -0.061 0.000 0.978 63 F HN 0.048 nan 8.300 nan 0.000 0.474 64 L N -0.767 120.611 121.223 0.257 0.000 2.046 64 L HA -0.258 4.082 4.340 -0.000 0.000 0.208 64 L C 2.358 179.253 176.870 0.042 0.000 1.077 64 L CA 1.858 56.828 54.840 0.215 0.000 0.747 64 L CB -1.200 40.978 42.059 0.199 0.000 0.896 64 L HN 0.147 nan 8.230 nan 0.000 0.432 65 T N -0.962 113.550 114.554 -0.071 0.000 2.746 65 T HA -0.173 4.177 4.350 -0.000 0.000 0.267 65 T C 1.458 175.916 174.700 -0.403 0.000 1.039 65 T CA 1.519 63.476 62.100 -0.239 0.000 1.142 65 T CB -0.226 68.521 68.868 -0.202 0.000 0.866 65 T HN 0.317 nan 8.240 nan 0.000 0.444 66 D N 1.335 121.570 120.400 -0.275 0.000 2.117 66 D HA 0.010 4.649 4.640 -0.000 0.000 0.197 66 D C 2.345 178.452 176.300 -0.322 0.000 0.987 66 D CA 1.156 55.007 54.000 -0.249 0.000 0.829 66 D CB -0.511 40.142 40.800 -0.247 0.000 0.961 66 D HN 0.391 nan 8.370 nan 0.000 0.460 67 A N 0.753 123.298 122.820 -0.458 0.000 1.978 67 A HA -0.049 4.270 4.320 -0.000 0.000 0.220 67 A C 2.353 179.567 177.584 -0.618 0.000 1.170 67 A CA 2.058 53.699 52.037 -0.660 0.000 0.636 67 A CB -0.997 17.433 19.000 -0.951 0.000 0.810 67 A HN 0.313 nan 8.150 nan 0.000 0.448 68 G N -1.425 107.184 108.800 -0.319 0.000 2.408 68 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.217 68 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.217 68 G C 1.384 176.299 174.900 0.025 0.000 1.150 68 G CA 1.060 46.166 45.100 0.011 0.000 0.776 68 G HN 0.789 nan 8.290 nan 0.000 0.542 69 H N -0.494 118.546 119.070 -0.049 0.000 2.428 69 H HA -0.000 4.556 4.556 -0.000 0.000 0.296 69 H C 2.702 177.987 175.328 -0.072 0.000 1.062 69 H CA 0.942 56.962 56.048 -0.046 0.000 1.350 69 H CB 0.322 30.053 29.762 -0.050 0.000 1.403 69 H HN 0.338 nan 8.280 nan 0.000 0.533 70 V N -1.185 118.720 119.914 -0.014 0.000 3.406 70 V HA 0.045 4.165 4.120 -0.000 0.000 0.263 70 V C 0.771 176.827 176.094 -0.064 0.000 1.172 70 V CA 0.357 62.621 62.300 -0.060 0.000 1.140 70 V CB -0.007 31.749 31.823 -0.111 0.000 0.784 70 V HN 0.059 nan 8.190 nan 0.000 0.467 71 T N 4.133 118.648 114.554 -0.064 0.000 2.851 71 T HA 0.465 4.814 4.350 -0.000 0.000 0.298 71 T C 0.028 174.738 174.700 0.016 0.000 0.977 71 T CA 0.571 62.654 62.100 -0.029 0.000 1.126 71 T CB 0.552 69.429 68.868 0.014 0.000 0.916 71 T HN 0.975 nan 8.240 nan 0.000 0.529 72 N N 1.285 119.987 118.700 0.004 0.000 3.574 72 N HA 0.440 5.179 4.740 -0.000 0.000 0.340 72 N C 1.319 176.829 175.510 -0.000 0.000 1.650 72 N CA -0.113 52.941 53.050 0.006 0.000 0.762 72 N CB -0.238 38.245 38.487 -0.007 0.000 2.206 72 N HN 0.289 nan 8.380 nan 0.000 0.621 73 E N 0.014 120.210 120.200 -0.006 0.000 2.070 73 E HA -0.190 4.159 4.350 -0.000 0.000 0.197 73 E C 1.941 178.525 176.600 -0.026 0.000 1.004 73 E CA 2.290 58.683 56.400 -0.012 0.000 0.805 73 E CB -0.592 nan 29.700 nan 0.000 0.744 73 E HN 0.605 nan 8.360 nan 0.000 0.451 74 R N -1.234 119.246 120.500 -0.034 0.000 2.103 74 R HA 0.165 4.505 4.340 -0.000 0.000 0.212 74 R C 1.208 177.456 176.300 -0.088 0.000 1.107 74 R CA 0.267 56.332 56.100 -0.059 0.000 1.025 74 R CB 0.300 30.583 30.300 -0.028 0.000 0.929 74 R HN 0.218 nan 8.270 nan 0.000 0.456 75 R N 1.354 121.818 120.500 -0.060 0.000 2.370 75 R HA 0.099 4.439 4.340 -0.000 0.000 0.309 75 R C -1.166 175.097 176.300 -0.062 0.000 1.059 75 R CA 0.375 56.434 56.100 -0.069 0.000 0.981 75 R CB 0.709 30.978 30.300 -0.051 0.000 0.972 75 R HN 0.060 nan 8.270 nan 0.000 0.437 76 Q N 3.380 123.137 119.800 -0.071 0.000 2.616 76 Q HA 0.094 4.434 4.340 -0.000 0.000 0.250 76 Q C -0.410 175.561 176.000 -0.047 0.000 0.991 76 Q CA -0.244 55.544 55.803 -0.025 0.000 0.707 76 Q CB 1.645 30.383 28.738 0.000 0.000 1.247 76 Q HN 0.753 nan 8.270 nan 0.000 0.491 77 E N 1.913 122.027 120.200 -0.144 0.000 2.208 77 E HA -0.045 4.305 4.350 -0.000 0.000 0.193 77 E C 0.569 177.046 176.600 -0.205 0.000 0.988 77 E CA 1.124 57.387 56.400 -0.229 0.000 0.828 77 E CB 0.163 29.631 29.700 -0.387 0.000 0.763 77 E HN 0.474 nan 8.360 nan 0.000 0.478 78 F N 0.184 120.141 119.950 0.011 0.000 2.146 78 F HA -0.035 4.492 4.527 0.000 0.000 0.298 78 F C 1.989 177.811 175.800 0.037 0.000 1.096 78 F CA 0.876 58.894 58.000 0.031 0.000 1.275 78 F CB -0.336 38.674 39.000 0.017 0.000 1.008 78 F HN 0.063 nan 8.300 nan 0.000 0.480 79 I N -0.395 120.291 120.570 0.195 0.000 2.315 79 I HA -0.280 3.890 4.170 -0.000 0.000 0.248 79 I C 2.201 178.380 176.117 0.103 0.000 1.117 79 I CA 1.143 62.521 61.300 0.130 0.000 1.404 79 I CB -0.560 37.497 38.000 0.095 0.000 1.071 79 I HN 0.126 nan 8.210 nan 0.000 0.419 80 L N -0.056 121.209 121.223 0.070 0.000 2.141 80 L HA -0.202 4.138 4.340 -0.000 0.000 0.209 80 L C 2.530 179.465 176.870 0.108 0.000 1.094 80 L CA 0.753 55.638 54.840 0.075 0.000 0.763 80 L CB -0.417 41.670 42.059 0.046 0.000 0.908 80 L HN 0.291 nan 8.230 nan 0.000 0.437 81 L N -0.700 120.595 121.223 0.120 0.000 2.027 81 L HA -0.178 4.162 4.340 -0.000 0.000 0.206 81 L C 2.744 179.692 176.870 0.130 0.000 1.074 81 L CA 1.956 56.889 54.840 0.154 0.000 0.745 81 L CB -0.658 41.528 42.059 0.212 0.000 0.898 81 L HN 0.165 nan 8.230 nan 0.000 0.433 82 S N -0.727 115.049 115.700 0.127 0.000 2.374 82 S HA -0.231 4.238 4.470 -0.000 0.000 0.227 82 S C 1.735 176.403 174.600 0.112 0.000 1.037 82 S CA 1.711 59.971 58.200 0.100 0.000 1.024 82 S CB -0.519 62.739 63.200 0.096 0.000 0.861 82 S HN 0.609 nan 8.310 nan 0.000 0.456 83 D N 0.874 121.353 120.400 0.132 0.000 2.084 83 D HA -0.099 4.541 4.640 -0.000 0.000 0.194 83 D C 2.122 178.552 176.300 0.217 0.000 0.990 83 D CA 1.857 55.953 54.000 0.161 0.000 0.826 83 D CB -0.778 40.108 40.800 0.143 0.000 0.971 83 D HN 0.543 nan 8.370 nan 0.000 0.453 84 V N -1.084 118.947 119.914 0.194 0.000 3.041 84 V HA 0.006 4.126 4.120 -0.000 0.000 0.260 84 V C 1.974 178.261 176.094 0.321 0.000 1.105 84 V CA 0.852 63.301 62.300 0.247 0.000 1.125 84 V CB -0.717 31.205 31.823 0.165 0.000 0.730 84 V HN 0.094 nan 8.190 nan 0.000 0.479 85 L N 1.093 122.422 121.223 0.177 0.000 2.592 85 L HA 0.473 4.813 4.340 -0.000 0.000 0.227 85 L C 1.961 178.800 176.870 -0.051 0.000 1.127 85 L CA 0.680 55.554 54.840 0.057 0.000 0.884 85 L CB -0.289 41.771 42.059 0.002 0.000 1.065 85 L HN 0.591 nan 8.230 nan 0.000 0.457 86 G N -0.054 108.766 108.800 0.033 0.000 2.184 86 G HA2 -0.389 3.571 3.960 -0.000 0.000 0.264 86 G HA3 -0.389 3.571 3.960 -0.000 0.000 0.264 86 G C 1.105 175.980 174.900 -0.041 0.000 0.975 86 G CA 0.594 45.639 45.100 -0.092 0.000 0.642 86 G HN 0.439 nan 8.290 nan 0.000 0.536 87 A N 0.141 122.956 122.820 -0.009 0.000 1.969 87 A HA 0.308 4.628 4.320 -0.000 0.000 0.218 87 A C 2.574 180.170 177.584 0.020 0.000 1.169 87 A CA 2.486 54.515 52.037 -0.012 0.000 0.635 87 A CB -0.483 18.512 19.000 -0.009 0.000 0.810 87 A HN 0.908 nan 8.150 nan 0.000 0.445 88 S N -0.728 115.008 115.700 0.061 0.000 2.345 88 S HA -0.158 4.312 4.470 -0.000 0.000 0.220 88 S C 1.998 176.642 174.600 0.073 0.000 1.031 88 S CA 1.774 60.022 58.200 0.080 0.000 0.996 88 S CB -0.368 62.905 63.200 0.122 0.000 0.882 88 S HN 0.574 nan 8.310 nan 0.000 0.445 89 M N 1.800 121.452 119.600 0.086 0.000 2.149 89 M HA -0.107 4.373 4.480 -0.000 0.000 0.261 89 M C 2.017 178.331 176.300 0.024 0.000 1.064 89 M CA 1.531 56.874 55.300 0.071 0.000 1.102 89 M CB -0.503 32.157 32.600 0.100 0.000 1.369 89 M HN 0.173 nan 8.290 nan 0.000 0.408 90 Q N -0.923 118.875 119.800 -0.003 0.000 2.119 90 Q HA -0.113 4.227 4.340 -0.000 0.000 0.201 90 Q C 1.726 177.716 176.000 -0.017 0.000 0.972 90 Q CA 2.463 58.250 55.803 -0.027 0.000 0.847 90 Q CB -0.406 28.299 28.738 -0.055 0.000 0.903 90 Q HN 0.581 nan 8.270 nan 0.000 0.433 91 T N 0.169 114.720 114.554 -0.006 0.000 2.857 91 T HA -0.004 4.346 4.350 -0.000 0.000 0.266 91 T C 1.672 176.371 174.700 -0.001 0.000 1.048 91 T CA 1.127 63.224 62.100 -0.006 0.000 1.139 91 T CB -0.138 68.731 68.868 0.001 0.000 0.874 91 T HN 0.236 nan 8.240 nan 0.000 0.455 92 I N 1.540 122.117 120.570 0.012 0.000 2.226 92 I HA -0.174 3.996 4.170 -0.000 0.000 0.245 92 I C 2.890 179.005 176.117 -0.004 0.000 1.100 92 I CA 1.119 62.425 61.300 0.011 0.000 1.374 92 I CB -0.447 37.572 38.000 0.033 0.000 1.057 92 I HN 0.178 nan 8.210 nan 0.000 0.413 93 A N 0.617 123.433 122.820 -0.006 0.000 1.902 93 A HA -0.215 4.105 4.320 -0.000 0.000 0.217 93 A C 2.353 179.921 177.584 -0.026 0.000 1.181 93 A CA 1.694 53.719 52.037 -0.019 0.000 0.623 93 A CB -0.602 18.385 19.000 -0.021 0.000 0.818 93 A HN 0.363 nan 8.150 nan 0.000 0.443 94 M N -0.889 118.698 119.600 -0.022 0.000 2.296 94 M HA -0.106 4.373 4.480 -0.000 0.000 0.265 94 M C 1.072 177.362 176.300 -0.016 0.000 1.064 94 M CA 1.410 56.698 55.300 -0.020 0.000 1.109 94 M CB -0.333 32.255 32.600 -0.020 0.000 1.396 94 M HN 0.486 nan 8.290 nan 0.000 0.430 95 N N -0.145 118.545 118.700 -0.017 0.000 2.236 95 N HA 0.066 4.805 4.740 -0.000 0.000 0.196 95 N C -0.033 175.466 175.510 -0.018 0.000 1.114 95 N CA 0.130 53.172 53.050 -0.014 0.000 0.859 95 N CB 0.482 38.960 38.487 -0.015 0.000 0.982 95 N HN 0.204 nan 8.380 nan 0.000 0.493 96 N N 0.823 119.506 118.700 -0.028 0.000 2.517 96 N HA 0.009 4.749 4.740 -0.000 0.000 0.285 96 N C -1.051 174.414 175.510 -0.076 0.000 1.528 96 N CA -0.025 53.002 53.050 -0.039 0.000 0.892 96 N CB 0.836 39.307 38.487 -0.025 0.000 1.356 96 N HN 0.296 nan 8.380 nan 0.000 0.495 97 E N 1.462 121.599 120.200 -0.106 0.000 2.480 97 E HA 0.159 4.509 4.350 -0.000 0.000 0.258 97 E C -0.259 176.118 176.600 -0.372 0.000 0.984 97 E CA -0.100 56.169 56.400 -0.219 0.000 0.930 97 E CB 0.598 30.157 29.700 -0.235 0.000 0.936 97 E HN 0.266 nan 8.360 nan 0.000 0.466 98 A N 5.343 127.975 122.820 -0.314 0.000 2.269 98 A HA 0.287 4.607 4.320 -0.000 0.000 0.302 98 A C -1.209 176.174 177.584 -0.334 0.000 1.266 98 A CA -0.409 51.483 52.037 -0.242 0.000 0.894 98 A CB 0.265 19.202 19.000 -0.104 0.000 1.147 98 A HN 0.738 nan 8.150 nan 0.000 0.537 99 H N 1.150 120.220 119.070 0.000 0.000 2.479 99 H HA 0.579 5.135 4.556 -0.000 0.000 0.335 99 H C 1.293 176.621 175.328 -0.001 0.000 1.142 99 H CA 0.613 56.661 56.048 -0.001 0.000 1.234 99 H CB 1.516 31.277 29.762 -0.002 0.000 1.503 99 H HN 1.244 nan 8.280 nan 0.000 0.510 100 G N 2.199 111.077 108.800 0.130 0.000 2.591 100 G HA2 -0.408 3.552 3.960 -0.000 0.000 0.298 100 G HA3 -0.408 3.552 3.960 -0.000 0.000 0.298 100 G C 0.650 175.572 174.900 0.037 0.000 1.195 100 G CA 0.760 45.900 45.100 0.067 0.000 0.989 100 G HN 0.660 nan 8.290 nan 0.000 0.551 101 D N 2.073 122.488 120.400 0.025 0.000 2.328 101 D HA 0.534 5.174 4.640 -0.000 0.000 0.221 101 D C 1.381 177.684 176.300 0.005 0.000 1.072 101 D CA 0.992 54.999 54.000 0.012 0.000 0.850 101 D CB -0.090 40.713 40.800 0.005 0.000 0.922 101 D HN 0.844 nan 8.370 nan 0.000 0.516 102 A N 0.282 123.107 122.820 0.008 0.000 2.540 102 A HA 0.208 4.528 4.320 -0.000 0.000 0.239 102 A C 0.727 178.309 177.584 -0.003 0.000 1.061 102 A CA 0.066 52.102 52.037 -0.003 0.000 0.758 102 A CB 0.043 19.042 19.000 -0.001 0.000 0.991 102 A HN 0.101 nan 8.150 nan 0.000 0.502 103 T N 3.388 117.939 114.554 -0.004 0.000 2.928 103 T HA 0.109 4.458 4.350 -0.000 0.000 0.305 103 T C 0.370 175.090 174.700 0.035 0.000 1.035 103 T CA 0.070 62.189 62.100 0.031 0.000 1.145 103 T CB 0.153 69.036 68.868 0.024 0.000 0.963 103 T HN 0.646 nan 8.240 nan 0.000 0.545 104 E N 1.305 121.533 120.200 0.047 0.000 2.392 104 E HA 0.371 4.721 4.350 -0.000 0.000 0.264 104 E C 0.177 176.800 176.600 0.039 0.000 1.024 104 E CA -0.201 56.215 56.400 0.027 0.000 0.903 104 E CB 0.831 30.545 29.700 0.024 0.000 0.963 104 E HN 0.725 nan 8.360 nan 0.000 0.432 105 A N 2.304 125.136 122.820 0.019 0.000 2.264 105 A HA 0.608 4.927 4.320 -0.000 0.000 0.304 105 A C 0.339 177.929 177.584 0.009 0.000 1.100 105 A CA -0.180 51.874 52.037 0.027 0.000 0.839 105 A CB 1.612 20.625 19.000 0.021 0.000 1.121 105 A HN 0.557 nan 8.150 nan 0.000 0.496 106 T N -1.535 113.023 114.554 0.007 0.000 2.645 106 T HA 0.483 4.832 4.350 -0.000 0.000 0.300 106 T C -0.475 174.290 174.700 0.109 0.000 1.210 106 T CA 0.239 62.333 62.100 -0.010 0.000 1.034 106 T CB 0.347 69.126 68.868 -0.148 0.000 1.537 106 T HN 1.899 nan 8.240 nan 0.000 0.492 107 V N 1.775 121.806 119.914 0.194 0.000 2.901 107 V HA 0.344 4.463 4.120 -0.000 0.000 0.307 107 V C 1.058 177.479 176.094 0.544 0.000 1.084 107 V CA 0.064 62.568 62.300 0.339 0.000 1.184 107 V CB 0.124 32.132 31.823 0.308 0.000 0.941 107 V HN 0.787 nan 8.190 nan 0.000 0.493 108 F N 3.749 123.872 119.950 0.288 0.000 2.147 108 F HA 0.492 5.019 4.527 0.001 0.000 0.291 108 F C 1.526 177.529 175.800 0.338 0.000 1.093 108 F CA 1.093 59.289 58.000 0.327 0.000 1.263 108 F CB -0.572 38.535 39.000 0.177 0.000 1.036 108 F HN 1.325 nan 8.300 nan 0.000 0.481 109 G N 0.403 109.321 108.800 0.196 0.000 2.782 109 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.228 109 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.228 109 G C -2.244 172.429 174.900 -0.378 0.000 1.372 109 G CA -0.235 44.842 45.100 -0.039 0.000 0.862 109 G HN 0.267 nan 8.290 nan 0.000 0.547 110 P HA 0.333 nan 4.420 nan 0.000 0.267 110 P C 0.577 177.395 177.300 -0.804 0.000 1.289 110 P CA 0.358 63.030 63.100 -0.713 0.000 0.866 110 P CB 0.158 31.348 31.700 -0.851 0.000 1.309 111 F N -0.864 118.813 119.950 -0.455 0.000 2.647 111 F HA 0.310 4.837 4.527 0.000 0.000 0.300 111 F C 0.693 176.060 175.800 -0.721 0.000 1.106 111 F CA -1.182 56.489 58.000 -0.548 0.000 1.313 111 F CB -0.539 37.891 39.000 -0.951 0.000 1.007 111 F HN -0.201 nan 8.300 nan 0.000 0.536 112 F N 2.171 121.553 119.950 -0.946 0.000 2.412 112 F HA 0.494 5.021 4.527 0.000 0.000 0.348 112 F C -0.019 175.402 175.800 -0.631 0.000 1.102 112 F CA -1.350 55.893 58.000 -1.262 0.000 1.196 112 F CB 0.760 38.977 39.000 -1.305 0.000 1.144 112 F HN -0.195 nan 8.300 nan 0.000 0.541 113 V N 3.656 122.713 119.914 -1.427 0.000 2.588 113 V HA 0.546 4.666 4.120 -0.000 0.000 0.304 113 V C -0.612 174.809 176.094 -1.120 0.000 1.042 113 V CA -0.771 60.987 62.300 -0.904 0.000 0.877 113 V CB 1.487 33.025 31.823 -0.475 0.000 0.996 113 V HN 0.818 nan 8.190 nan 0.000 0.425 114 E N 3.251 123.091 120.200 -0.599 0.000 2.354 114 E HA 0.577 4.927 4.350 -0.000 0.000 0.269 114 E C 1.053 177.507 176.600 -0.243 0.000 1.036 114 E CA 1.009 57.207 56.400 -0.336 0.000 0.876 114 E CB 1.145 30.792 29.700 -0.089 0.000 1.009 114 E HN 1.632 nan 8.360 nan 0.000 0.416 115 G N 2.296 111.001 108.800 -0.158 0.000 2.130 115 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.216 115 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.216 115 G C 0.181 175.050 174.900 -0.053 0.000 0.999 115 G CA 0.130 45.182 45.100 -0.081 0.000 0.686 115 G HN 0.693 nan 8.290 nan 0.000 0.515 116 S N 0.727 116.388 115.700 -0.065 0.000 2.559 116 S HA 0.486 4.955 4.470 -0.000 0.000 0.282 116 S C -1.266 173.399 174.600 0.109 0.000 1.336 116 S CA -0.210 57.993 58.200 0.005 0.000 1.037 116 S CB 1.148 64.366 63.200 0.030 0.000 0.853 116 S HN 0.431 nan 8.310 nan 0.000 0.523 117 P HA 0.220 nan 4.420 nan 0.000 0.269 117 P C -0.556 176.602 177.300 -0.235 0.000 1.215 117 P CA -0.377 62.690 63.100 -0.054 0.000 0.780 117 P CB 0.401 32.067 31.700 -0.057 0.000 0.898 118 R N 2.678 122.995 120.500 -0.305 0.000 2.265 118 R HA 0.527 4.867 4.340 -0.000 0.000 0.319 118 R C -0.089 176.052 176.300 -0.266 0.000 1.006 118 R CA -0.526 55.237 56.100 -0.561 0.000 0.880 118 R CB -0.479 29.623 30.300 -0.331 0.000 1.077 118 R HN 0.551 nan 8.270 nan 0.000 0.454 119 I N -0.924 119.499 120.570 -0.244 0.000 3.023 119 I HA 0.627 4.797 4.170 -0.000 0.000 0.312 119 I C -0.389 175.714 176.117 -0.023 0.000 1.056 119 I CA -1.082 60.168 61.300 -0.084 0.000 1.033 119 I CB 2.105 40.082 38.000 -0.040 0.000 1.233 119 I HN 0.371 nan 8.210 nan 0.000 0.462 120 E N 1.617 121.841 120.200 0.041 0.000 2.250 120 E HA 0.320 4.670 4.350 -0.000 0.000 0.265 120 E C -0.711 175.967 176.600 0.130 0.000 1.033 120 E CA -0.724 55.723 56.400 0.079 0.000 0.888 120 E CB 1.774 31.521 29.700 0.079 0.000 1.151 120 E HN 0.635 nan 8.360 nan 0.000 0.412 121 S N -0.405 115.382 115.700 0.145 0.000 2.546 121 S HA 0.277 4.747 4.470 -0.000 0.000 0.290 121 S C 1.025 175.747 174.600 0.202 0.000 1.290 121 S CA 1.178 59.482 58.200 0.174 0.000 1.069 121 S CB 0.027 63.316 63.200 0.149 0.000 0.846 121 S HN 0.715 nan 8.310 nan 0.000 0.495 122 G N 2.850 111.795 108.800 0.242 0.000 2.176 122 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.253 122 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.253 122 G C 0.509 175.667 174.900 0.429 0.000 0.979 122 G CA 0.133 45.484 45.100 0.418 0.000 0.641 122 G HN 1.110 nan 8.290 nan 0.000 0.530 123 G N -0.709 108.284 108.800 0.321 0.000 2.525 123 G HA2 0.458 4.418 3.960 -0.000 0.000 0.276 123 G HA3 0.458 4.418 3.960 -0.000 0.000 0.276 123 G C -0.560 174.579 174.900 0.398 0.000 1.388 123 G CA 0.650 45.925 45.100 0.291 0.000 1.050 123 G HN 0.520 nan 8.290 nan 0.000 0.520 124 D N -1.442 119.134 120.400 0.295 0.000 2.855 124 D HA 0.161 4.801 4.640 -0.000 0.000 0.241 124 D C 1.014 177.428 176.300 0.191 0.000 1.277 124 D CA -0.677 53.522 54.000 0.332 0.000 0.918 124 D CB 1.370 42.331 40.800 0.268 0.000 1.462 124 D HN 0.283 nan 8.370 nan 0.000 0.559 125 I N 1.337 122.020 120.570 0.189 0.000 3.419 125 I HA 0.255 4.425 4.170 -0.000 0.000 0.286 125 I C 1.564 177.728 176.117 0.078 0.000 1.268 125 I CA 0.247 61.586 61.300 0.066 0.000 1.414 125 I CB 0.295 38.267 38.000 -0.047 0.000 1.074 125 I HN 0.262 nan 8.210 nan 0.000 0.457 126 A N 2.266 125.158 122.820 0.119 0.000 1.892 126 A HA -0.032 4.288 4.320 -0.000 0.000 0.218 126 A C 2.177 179.781 177.584 0.034 0.000 1.188 126 A CA 1.617 53.703 52.037 0.082 0.000 0.631 126 A CB -1.597 17.458 19.000 0.093 0.000 0.822 126 A HN 0.967 nan 8.150 nan 0.000 0.447 127 G N -2.341 106.474 108.800 0.025 0.000 2.341 127 G HA2 0.131 4.090 3.960 -0.000 0.000 0.292 127 G HA3 0.131 4.090 3.960 -0.000 0.000 0.292 127 G C 1.477 176.362 174.900 -0.024 0.000 1.021 127 G CA 1.250 46.350 45.100 -0.001 0.000 0.905 127 G HN 2.179 nan 8.290 nan 0.000 0.508 128 G N -1.932 106.852 108.800 -0.026 0.000 2.278 128 G HA2 0.240 4.200 3.960 -0.000 0.000 0.210 128 G HA3 0.240 4.200 3.960 -0.000 0.000 0.210 128 G C 0.890 175.759 174.900 -0.051 0.000 1.000 128 G CA 1.012 46.084 45.100 -0.048 0.000 0.635 128 G HN 2.230 nan 8.290 nan 0.000 0.495 129 A N 0.801 123.599 122.820 -0.036 0.000 2.511 129 A HA 0.733 5.052 4.320 -0.000 0.000 0.242 129 A C 0.925 178.498 177.584 -0.017 0.000 1.069 129 A CA 1.219 53.235 52.037 -0.035 0.000 0.763 129 A CB 0.332 19.323 19.000 -0.016 0.000 1.001 129 A HN 2.104 nan 8.150 nan 0.000 0.498 130 A N 1.894 124.702 122.820 -0.021 0.000 2.354 130 A HA 0.728 5.048 4.320 -0.000 0.000 0.269 130 A C 0.707 178.291 177.584 -0.001 0.000 1.109 130 A CA 0.444 52.476 52.037 -0.009 0.000 0.800 130 A CB 0.146 19.141 19.000 -0.009 0.000 1.045 130 A HN 2.579 nan 8.150 nan 0.000 0.489 131 G N 0.477 109.285 108.800 0.015 0.000 2.347 131 G HA2 0.375 4.335 3.960 -0.000 0.000 0.303 131 G HA3 0.375 4.335 3.960 -0.000 0.000 0.303 131 G C -0.975 173.964 174.900 0.064 0.000 1.481 131 G CA -0.488 44.630 45.100 0.029 0.000 0.914 131 G HN 0.963 nan 8.290 nan 0.000 0.638 132 E N 0.682 120.932 120.200 0.084 0.000 2.376 132 E HA 0.363 4.713 4.350 -0.000 0.000 0.266 132 E C -2.076 174.652 176.600 0.214 0.000 1.009 132 E CA -1.356 55.125 56.400 0.135 0.000 0.902 132 E CB 0.716 30.497 29.700 0.135 0.000 0.972 132 E HN 0.087 nan 8.360 nan 0.000 0.439 133 P HA -0.021 nan 4.420 nan 0.000 0.268 133 P C -1.077 176.599 177.300 0.626 0.000 1.204 133 P CA -0.229 63.108 63.100 0.396 0.000 0.768 133 P CB 0.615 32.441 31.700 0.210 0.000 0.842 134 C N 6.424 126.142 119.300 0.697 0.000 2.481 134 C HA 0.485 4.945 4.460 -0.000 0.000 0.324 134 C C -1.115 174.164 174.990 0.482 0.000 1.170 134 C CA -0.690 58.679 59.018 0.585 0.000 1.361 134 C CB -0.172 27.834 27.740 0.444 0.000 1.977 134 C HN 0.701 nan 8.230 nan 0.000 0.459 135 W N 7.091 128.385 121.300 -0.010 0.000 2.338 135 W HA 0.641 5.301 4.660 0.000 0.000 0.307 135 W C -1.603 174.687 176.519 -0.382 0.000 1.167 135 W CA -0.414 56.591 57.345 -0.567 0.000 1.208 135 W CB 1.516 30.497 29.460 -0.798 0.000 1.228 135 W HN 0.539 nan 8.180 nan 0.000 0.499 136 V N 6.675 125.979 119.914 -1.017 0.000 2.448 136 V HA 0.307 4.426 4.120 -0.000 0.000 0.295 136 V C -0.165 175.132 176.094 -1.330 0.000 1.025 136 V CA -0.540 61.181 62.300 -0.964 0.000 0.859 136 V CB 1.500 32.750 31.823 -0.956 0.000 0.988 136 V HN 0.595 nan 8.190 nan 0.000 0.431 137 E N 3.656 123.286 120.200 -0.949 0.000 2.393 137 E HA 0.898 5.247 4.350 -0.000 0.000 0.273 137 E C -0.325 175.752 176.600 -0.870 0.000 0.918 137 E CA -0.708 55.092 56.400 -1.000 0.000 0.773 137 E CB 2.961 32.253 29.700 -0.679 0.000 1.275 137 E HN 0.788 nan 8.360 nan 0.000 0.451 138 G N 0.365 108.448 108.800 -1.195 0.000 2.348 138 G HA2 0.428 4.388 3.960 -0.000 0.000 0.296 138 G HA3 0.428 4.388 3.960 -0.000 0.000 0.296 138 G C -1.395 173.270 174.900 -0.392 0.000 1.258 138 G CA -0.454 44.283 45.100 -0.605 0.000 0.868 138 G HN 0.501 nan 8.290 nan 0.000 0.488 139 T N 0.156 114.658 114.554 -0.086 0.000 2.886 139 T HA 0.573 4.923 4.350 -0.000 0.000 0.292 139 T C -0.529 174.201 174.700 0.050 0.000 1.012 139 T CA -0.325 61.785 62.100 0.017 0.000 0.982 139 T CB 1.852 70.701 68.868 -0.032 0.000 1.018 139 T HN 0.620 nan 8.240 nan 0.000 0.451 140 V N 4.201 124.161 119.914 0.076 0.000 2.432 140 V HA 0.623 4.742 4.120 -0.000 0.000 0.275 140 V C 0.680 176.768 176.094 -0.009 0.000 1.043 140 V CA -0.578 61.721 62.300 -0.002 0.000 0.925 140 V CB 0.898 32.722 31.823 0.002 0.000 0.985 140 V HN 1.119 nan 8.190 nan 0.000 0.466 141 T N 0.338 114.873 114.554 -0.033 0.000 2.916 141 T HA 0.654 5.004 4.350 -0.000 0.000 0.292 141 T C -0.684 174.003 174.700 -0.022 0.000 1.064 141 T CA -0.950 61.137 62.100 -0.021 0.000 1.011 141 T CB 2.054 70.910 68.868 -0.021 0.000 1.152 141 T HN 0.676 nan 8.240 nan 0.000 0.510 142 D N -0.540 119.853 120.400 -0.011 0.000 2.451 142 D HA 0.252 4.891 4.640 -0.000 0.000 0.259 142 D C 1.488 177.785 176.300 -0.006 0.000 1.201 142 D CA -0.262 53.733 54.000 -0.008 0.000 1.028 142 D CB 0.013 40.812 40.800 -0.003 0.000 1.095 142 D HN 0.642 nan 8.370 nan 0.000 0.539 143 T N -3.692 110.862 114.554 -0.000 0.000 3.113 143 T HA -0.054 4.296 4.350 -0.000 0.000 0.263 143 T C 0.509 175.212 174.700 0.005 0.000 1.143 143 T CA 0.458 62.562 62.100 0.005 0.000 1.090 143 T CB -0.247 68.631 68.868 0.016 0.000 0.922 143 T HN 0.287 nan 8.240 nan 0.000 0.521 144 D N 1.102 121.503 120.400 0.002 0.000 2.328 144 D HA 0.271 4.911 4.640 -0.000 0.000 0.221 144 D C 1.699 177.999 176.300 0.000 0.000 1.072 144 D CA 0.636 54.636 54.000 0.001 0.000 0.850 144 D CB -0.094 40.707 40.800 0.001 0.000 0.922 144 D HN 0.577 nan 8.370 nan 0.000 0.516 145 G N 1.022 109.821 108.800 -0.002 0.000 2.159 145 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.256 145 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.256 145 G C 0.078 174.976 174.900 -0.003 0.000 0.977 145 G CA -0.314 44.784 45.100 -0.003 0.000 0.652 145 G HN 0.375 nan 8.290 nan 0.000 0.531 146 N N 1.985 120.685 118.700 -0.001 0.000 2.488 146 N HA 0.496 5.236 4.740 -0.000 0.000 0.274 146 N C -2.576 172.935 175.510 0.001 0.000 1.111 146 N CA -1.367 51.684 53.050 0.001 0.000 0.974 146 N CB 1.133 39.622 38.487 0.003 0.000 1.089 146 N HN 0.081 nan 8.380 nan 0.000 0.465 147 P HA -0.022 nan 4.420 nan 0.000 0.267 147 P C -0.832 176.475 177.300 0.012 0.000 1.200 147 P CA 0.017 63.122 63.100 0.009 0.000 0.772 147 P CB 0.630 32.337 31.700 0.013 0.000 0.855 148 V N 5.384 125.307 119.914 0.016 0.000 2.284 148 V HA 0.277 4.396 4.120 -0.000 0.000 0.274 148 V C -2.159 173.954 176.094 0.030 0.000 1.023 148 V CA -1.935 60.376 62.300 0.018 0.000 0.808 148 V CB 1.103 32.932 31.823 0.011 0.000 1.035 148 V HN 0.501 nan 8.190 nan 0.000 0.445 149 P HA 0.280 nan 4.420 nan 0.000 0.272 149 P C 0.062 177.388 177.300 0.043 0.000 1.230 149 P CA 0.065 63.190 63.100 0.042 0.000 0.788 149 P CB 0.372 32.094 31.700 0.037 0.000 0.949 150 D N -2.354 118.078 120.400 0.054 0.000 2.983 150 D HA -0.197 4.443 4.640 -0.000 0.000 0.225 150 D C 0.056 176.384 176.300 0.048 0.000 1.174 150 D CA 1.284 55.316 54.000 0.054 0.000 0.831 150 D CB -1.730 39.097 40.800 0.045 0.000 1.104 150 D HN 0.508 nan 8.370 nan 0.000 0.421 151 A N 0.360 123.208 122.820 0.046 0.000 2.440 151 A HA 0.351 4.671 4.320 -0.000 0.000 0.251 151 A C 0.748 178.364 177.584 0.053 0.000 1.089 151 A CA -0.177 51.882 52.037 0.037 0.000 0.779 151 A CB 0.528 19.542 19.000 0.024 0.000 1.022 151 A HN 0.214 nan 8.150 nan 0.000 0.492 152 R N 2.333 122.863 120.500 0.050 0.000 2.234 152 R HA 0.472 4.812 4.340 -0.000 0.000 0.324 152 R C -1.256 175.092 176.300 0.082 0.000 1.054 152 R CA -0.137 56.005 56.100 0.069 0.000 0.912 152 R CB 0.155 30.473 30.300 0.030 0.000 1.030 152 R HN 0.680 nan 8.270 nan 0.000 0.455 153 I N 4.688 125.323 120.570 0.108 0.000 2.390 153 I HA 0.190 4.359 4.170 -0.000 0.000 0.283 153 I C -0.146 176.062 176.117 0.151 0.000 1.016 153 I CA -0.557 60.808 61.300 0.108 0.000 1.151 153 I CB 1.559 39.566 38.000 0.013 0.000 1.293 153 I HN 0.413 nan 8.210 nan 0.000 0.458 154 E N 5.920 126.258 120.200 0.229 0.000 2.259 154 E HA 0.466 4.816 4.350 -0.000 0.000 0.281 154 E C -0.765 176.020 176.600 0.308 0.000 1.027 154 E CA -0.360 56.242 56.400 0.337 0.000 0.838 154 E CB 2.708 32.729 29.700 0.535 0.000 1.066 154 E HN 0.213 nan 8.360 nan 0.000 0.401 155 V N 3.813 123.835 119.914 0.180 0.000 2.789 155 V HA 0.597 4.717 4.120 -0.000 0.000 0.311 155 V C -0.914 175.378 176.094 0.330 0.000 1.073 155 V CA -0.859 61.391 62.300 -0.084 0.000 0.921 155 V CB 1.420 32.867 31.823 -0.625 0.000 1.009 155 V HN 0.767 nan 8.190 nan 0.000 0.426 156 W N 3.511 124.833 121.300 0.036 0.000 3.248 156 W HA 0.857 5.516 4.660 -0.001 0.000 0.311 156 W C -1.080 175.634 176.519 0.325 0.000 1.258 156 W CA -0.666 56.767 57.345 0.148 0.000 1.191 156 W CB 1.179 30.732 29.460 0.155 0.000 1.389 156 W HN 0.731 nan 8.180 nan 0.000 0.561 157 E N 1.546 121.954 120.200 0.347 0.000 2.416 157 E HA 0.674 5.023 4.350 -0.000 0.000 0.280 157 E C -1.400 174.876 176.600 -0.540 0.000 1.055 157 E CA -1.283 55.133 56.400 0.027 0.000 0.825 157 E CB 1.356 31.023 29.700 -0.054 0.000 1.312 157 E HN 0.869 nan 8.360 nan 0.000 0.452 158 A N 1.207 123.417 122.820 -1.017 0.000 2.304 158 A HA 0.448 4.767 4.320 -0.000 0.000 0.271 158 A C -0.198 177.104 177.584 -0.469 0.000 1.091 158 A CA -0.005 51.373 52.037 -1.097 0.000 0.812 158 A CB 0.224 18.502 19.000 -1.204 0.000 1.056 158 A HN 0.728 nan 8.150 nan 0.000 0.489 159 D N -0.098 120.106 120.400 -0.327 0.000 2.440 159 D HA 0.147 4.786 4.640 -0.000 0.000 0.269 159 D C 0.058 176.253 176.300 -0.176 0.000 1.249 159 D CA -0.282 53.622 54.000 -0.160 0.000 1.055 159 D CB 0.071 40.849 40.800 -0.038 0.000 1.104 159 D HN 0.333 nan 8.370 nan 0.000 0.561 160 D N -1.494 118.844 120.400 -0.103 0.000 2.310 160 D HA -0.069 4.571 4.640 -0.000 0.000 0.212 160 D C 0.493 176.702 176.300 -0.150 0.000 0.965 160 D CA 0.738 54.677 54.000 -0.102 0.000 0.879 160 D CB -0.048 40.723 40.800 -0.049 0.000 0.921 160 D HN 0.306 nan 8.370 nan 0.000 0.510 161 D N -1.100 119.182 120.400 -0.197 0.000 2.339 161 D HA 0.154 4.794 4.640 -0.000 0.000 0.217 161 D C 1.270 177.040 176.300 -0.883 0.000 1.050 161 D CA 0.487 54.279 54.000 -0.347 0.000 0.856 161 D CB 0.648 41.384 40.800 -0.106 0.000 0.922 161 D HN 0.222 nan 8.370 nan 0.000 0.518 162 G N 0.761 109.149 108.800 -0.688 0.000 2.132 162 G HA2 -0.243 3.716 3.960 -0.000 0.000 0.228 162 G HA3 -0.243 3.716 3.960 -0.000 0.000 0.228 162 G C -0.196 174.148 174.900 -0.926 0.000 1.000 162 G CA -0.434 44.258 45.100 -0.681 0.000 0.693 162 G HN 0.155 nan 8.290 nan 0.000 0.515 163 F N -0.297 119.437 119.950 -0.360 0.000 2.508 163 F HA 0.718 5.245 4.527 -0.001 0.000 0.325 163 F C 0.435 175.942 175.800 -0.488 0.000 1.090 163 F CA -2.215 55.514 58.000 -0.451 0.000 0.945 163 F CB 0.930 39.662 39.000 -0.447 0.000 1.156 163 F HN 0.050 nan 8.300 nan 0.000 0.463 164 Y N 1.810 121.893 120.300 -0.362 0.000 2.301 164 Y HA 0.102 4.652 4.550 -0.000 0.000 0.328 164 Y C 1.702 177.581 175.900 -0.035 0.000 1.242 164 Y CA -0.351 57.591 58.100 -0.263 0.000 1.323 164 Y CB 0.630 38.784 38.460 -0.511 0.000 1.266 164 Y HN 0.649 nan 8.280 nan 0.000 0.527 165 D N 0.097 120.619 120.400 0.204 0.000 2.158 165 D HA -0.212 4.428 4.640 -0.000 0.000 0.197 165 D C 1.866 178.293 176.300 0.212 0.000 0.995 165 D CA 1.542 55.687 54.000 0.243 0.000 0.846 165 D CB -0.951 39.916 40.800 0.112 0.000 0.941 165 D HN 0.399 nan 8.370 nan 0.000 0.456 166 V N 0.012 119.996 119.914 0.116 0.000 2.913 166 V HA -0.198 3.922 4.120 -0.000 0.000 0.260 166 V C 2.066 178.184 176.094 0.039 0.000 1.098 166 V CA 1.650 63.991 62.300 0.069 0.000 1.121 166 V CB -0.495 31.363 31.823 0.059 0.000 0.714 166 V HN 0.206 nan 8.190 nan 0.000 0.487 167 Q N -1.324 118.457 119.800 -0.033 0.000 2.311 167 Q HA 0.001 4.340 4.340 -0.000 0.000 0.203 167 Q C 0.102 175.920 176.000 -0.304 0.000 0.954 167 Q CA 0.437 56.124 55.803 -0.194 0.000 0.885 167 Q CB 0.063 28.588 28.738 -0.355 0.000 0.963 167 Q HN 0.692 nan 8.270 nan 0.000 0.471 168 Y N 0.185 120.421 120.300 -0.106 0.000 2.299 168 Y HA -0.026 4.524 4.550 -0.000 0.000 0.335 168 Y C 0.971 176.824 175.900 -0.078 0.000 1.287 168 Y CA 0.012 58.047 58.100 -0.109 0.000 1.424 168 Y CB 0.478 38.891 38.460 -0.078 0.000 1.326 168 Y HN -0.109 nan 8.280 nan 0.000 0.567 169 D N -0.228 120.227 120.400 0.092 0.000 2.402 169 D HA 0.008 4.647 4.640 -0.000 0.000 0.216 169 D C -0.109 176.207 176.300 0.027 0.000 1.128 169 D CA 0.116 54.133 54.000 0.028 0.000 0.833 169 D CB -0.077 40.720 40.800 -0.005 0.000 0.971 169 D HN 0.578 nan 8.370 nan 0.000 0.503 170 D N -0.835 119.591 120.400 0.043 0.000 2.463 170 D HA 0.038 4.678 4.640 -0.000 0.000 0.224 170 D C -0.226 176.074 176.300 -0.001 0.000 1.174 170 D CA -0.264 53.741 54.000 0.009 0.000 0.829 170 D CB -0.269 40.525 40.800 -0.009 0.000 0.993 170 D HN -0.091 nan 8.370 nan 0.000 0.497 171 D N 1.092 121.497 120.400 0.009 0.000 2.701 171 D HA -0.212 4.427 4.640 -0.000 0.000 0.235 171 D C 0.195 176.488 176.300 -0.012 0.000 1.155 171 D CA 0.664 54.663 54.000 -0.002 0.000 0.649 171 D CB -1.026 39.767 40.800 -0.011 0.000 1.050 171 D HN 0.661 nan 8.370 nan 0.000 0.425 172 R N -1.159 119.334 120.500 -0.011 0.000 2.637 172 R HA 0.556 4.895 4.340 -0.000 0.000 0.269 172 R C -0.190 176.097 176.300 -0.022 0.000 1.089 172 R CA -0.217 55.861 56.100 -0.037 0.000 1.177 172 R CB 0.731 30.976 30.300 -0.092 0.000 1.091 172 R HN -0.165 nan 8.270 nan 0.000 0.540 173 T N 0.254 114.789 114.554 -0.032 0.000 2.812 173 T HA 0.690 5.040 4.350 -0.000 0.000 0.282 173 T C -1.238 173.448 174.700 -0.022 0.000 0.990 173 T CA -0.375 61.711 62.100 -0.022 0.000 0.960 173 T CB 1.561 70.412 68.868 -0.028 0.000 0.948 173 T HN 0.789 nan 8.240 nan 0.000 0.438 174 A N 1.838 124.657 122.820 -0.003 0.000 2.605 174 A HA 0.804 5.124 4.320 -0.000 0.000 0.294 174 A C 0.324 177.927 177.584 0.032 0.000 1.062 174 A CA -0.204 51.833 52.037 -0.000 0.000 0.682 174 A CB 0.591 19.573 19.000 -0.031 0.000 1.278 174 A HN 1.955 nan 8.150 nan 0.000 0.410 175 A N 0.307 123.147 122.820 0.034 0.000 2.799 175 A HA -0.088 4.231 4.320 -0.000 0.000 0.287 175 A C 0.402 178.045 177.584 0.097 0.000 1.484 175 A CA 2.308 54.378 52.037 0.055 0.000 0.813 175 A CB -1.880 17.133 19.000 0.021 0.000 1.009 175 A HN 2.327 nan 8.150 nan 0.000 0.545 176 R N -2.172 118.368 120.500 0.068 0.000 2.643 176 R HA 0.858 5.198 4.340 -0.000 0.000 0.269 176 R C -0.538 175.763 176.300 0.002 0.000 1.037 176 R CA -0.183 55.968 56.100 0.085 0.000 0.894 176 R CB 1.111 31.487 30.300 0.125 0.000 1.238 176 R HN 1.795 nan 8.270 nan 0.000 0.459 177 A N 0.962 123.773 122.820 -0.015 0.000 2.483 177 A HA 0.617 4.937 4.320 -0.000 0.000 0.294 177 A C -1.950 175.640 177.584 0.010 0.000 1.077 177 A CA -0.605 51.396 52.037 -0.060 0.000 0.633 177 A CB 1.054 19.966 19.000 -0.146 0.000 1.318 177 A HN 1.111 nan 8.150 nan 0.000 0.455 178 H N -1.402 117.639 119.070 -0.049 0.000 2.928 178 H HA 0.883 5.439 4.556 -0.000 0.000 0.371 178 H C -0.714 174.602 175.328 -0.020 0.000 1.186 178 H CA -0.452 55.581 56.048 -0.025 0.000 1.134 178 H CB 1.239 31.022 29.762 0.035 0.000 1.824 178 H HN 1.260 nan 8.280 nan 0.000 0.554 179 L N -0.588 120.692 121.223 0.096 0.000 2.502 179 L HA 0.741 5.080 4.340 -0.000 0.000 0.253 179 L C -1.876 175.090 176.870 0.160 0.000 1.070 179 L CA -1.493 53.398 54.840 0.086 0.000 0.871 179 L CB 1.703 43.816 42.059 0.090 0.000 1.487 179 L HN 0.453 nan 8.230 nan 0.000 0.408 180 L N 1.164 122.471 121.223 0.141 0.000 2.346 180 L HA 0.588 4.928 4.340 -0.000 0.000 0.276 180 L C 0.252 177.200 176.870 0.130 0.000 1.006 180 L CA 0.037 54.954 54.840 0.128 0.000 0.817 180 L CB 2.054 44.181 42.059 0.114 0.000 1.272 180 L HN 0.872 nan 8.230 nan 0.000 0.421 181 S N 0.645 116.417 115.700 0.119 0.000 2.573 181 S HA 0.560 5.030 4.470 -0.000 0.000 0.277 181 S C 0.498 175.163 174.600 0.109 0.000 1.346 181 S CA -0.311 57.974 58.200 0.140 0.000 1.034 181 S CB 0.792 64.062 63.200 0.116 0.000 0.879 181 S HN 0.796 nan 8.310 nan 0.000 0.528 182 G N 0.836 109.701 108.800 0.108 0.000 2.535 182 G HA2 0.456 4.415 3.960 -0.000 0.000 0.282 182 G HA3 0.456 4.415 3.960 -0.000 0.000 0.282 182 G C -1.460 173.477 174.900 0.061 0.000 1.350 182 G CA -1.422 43.726 45.100 0.080 0.000 1.039 182 G HN 0.577 nan 8.290 nan 0.000 0.509 183 P HA -0.046 nan 4.420 nan 0.000 0.221 183 P C 0.456 177.776 177.300 0.033 0.000 1.150 183 P CA 1.311 64.434 63.100 0.038 0.000 0.800 183 P CB 0.147 31.867 31.700 0.033 0.000 0.787 184 D N -1.719 118.701 120.400 0.033 0.000 2.342 184 D HA 0.178 4.818 4.640 -0.000 0.000 0.221 184 D C 1.376 177.693 176.300 0.029 0.000 1.101 184 D CA 0.069 54.084 54.000 0.025 0.000 0.837 184 D CB -0.774 40.038 40.800 0.020 0.000 0.938 184 D HN 0.229 nan 8.370 nan 0.000 0.508 185 G N -0.531 108.294 108.800 0.043 0.000 2.179 185 G HA2 -0.179 3.780 3.960 -0.000 0.000 0.260 185 G HA3 -0.179 3.780 3.960 -0.000 0.000 0.260 185 G C 0.649 175.605 174.900 0.095 0.000 0.977 185 G CA -0.050 45.085 45.100 0.058 0.000 0.641 185 G HN 0.787 nan 8.290 nan 0.000 0.533 186 G N -0.243 108.604 108.800 0.078 0.000 2.503 186 G HA2 0.717 4.677 3.960 -0.000 0.000 0.257 186 G HA3 0.717 4.677 3.960 -0.000 0.000 0.257 186 G C -0.399 174.596 174.900 0.159 0.000 1.214 186 G CA 0.100 45.237 45.100 0.062 0.000 0.839 186 G HN 1.600 nan 8.290 nan 0.000 0.559 187 Y N -1.270 119.030 120.300 -0.001 0.000 2.571 187 Y HA 0.797 5.347 4.550 -0.000 0.000 0.341 187 Y C -0.454 175.392 175.900 -0.090 0.000 1.076 187 Y CA -1.305 56.812 58.100 0.028 0.000 1.029 187 Y CB 1.298 39.828 38.460 0.116 0.000 1.308 187 Y HN 1.027 nan 8.280 nan 0.000 0.461 188 A N 2.760 125.526 122.820 -0.089 0.000 2.608 188 A HA 0.880 5.200 4.320 -0.000 0.000 0.292 188 A C -1.912 175.466 177.584 -0.343 0.000 1.066 188 A CA -0.451 51.220 52.037 -0.611 0.000 0.676 188 A CB 1.356 19.881 19.000 -0.792 0.000 1.277 188 A HN 1.591 nan 8.150 nan 0.000 0.413 189 F N -3.204 116.294 119.950 -0.752 0.000 2.744 189 F HA 0.695 5.222 4.527 -0.001 0.000 0.311 189 F C -1.645 173.959 175.800 -0.326 0.000 1.144 189 F CA -1.497 56.313 58.000 -0.317 0.000 0.938 189 F CB 0.403 39.391 39.000 -0.020 0.000 1.292 189 F HN 0.599 nan 8.300 nan 0.000 0.444 190 W N 1.912 123.432 121.300 0.367 0.000 2.316 190 W HA 0.740 5.400 4.660 -0.000 0.000 0.321 190 W C 0.201 176.974 176.519 0.424 0.000 1.203 190 W CA 0.365 57.943 57.345 0.388 0.000 1.214 190 W CB 1.608 31.273 29.460 0.343 0.000 1.169 190 W HN 0.907 nan 8.180 nan 0.000 0.561 191 A N 2.408 125.594 122.820 0.610 0.000 3.065 191 A HA 0.866 5.186 4.320 -0.000 0.000 0.293 191 A C -1.356 176.457 177.584 0.383 0.000 1.213 191 A CA -0.762 51.555 52.037 0.467 0.000 0.667 191 A CB 0.738 20.049 19.000 0.519 0.000 1.412 191 A HN 0.696 nan 8.150 nan 0.000 0.601 192 I N -2.371 118.363 120.570 0.274 0.000 2.646 192 I HA 0.645 4.815 4.170 -0.000 0.000 0.299 192 I C -0.253 175.980 176.117 0.193 0.000 1.036 192 I CA -0.497 60.934 61.300 0.218 0.000 1.074 192 I CB 1.968 40.040 38.000 0.121 0.000 1.258 192 I HN 0.365 nan 8.210 nan 0.000 0.430 193 T N 6.196 120.861 114.554 0.186 0.000 2.831 193 T HA 0.156 4.506 4.350 -0.000 0.000 0.291 193 T C -2.208 172.470 174.700 -0.037 0.000 0.981 193 T CA -0.235 61.932 62.100 0.111 0.000 1.174 193 T CB -0.425 68.503 68.868 0.101 0.000 0.929 193 T HN 0.522 nan 8.240 nan 0.000 0.532 194 P HA 0.255 nan 4.420 nan 0.000 0.275 194 P C -0.377 176.800 177.300 -0.205 0.000 1.228 194 P CA -0.374 62.605 63.100 -0.201 0.000 0.786 194 P CB 0.651 32.182 31.700 -0.282 0.000 0.927 195 T N -0.958 113.503 114.554 -0.155 0.000 2.896 195 T HA 0.601 4.951 4.350 -0.000 0.000 0.297 195 T C -3.006 171.648 174.700 -0.077 0.000 1.108 195 T CA -2.657 59.373 62.100 -0.116 0.000 1.004 195 T CB 0.827 69.640 68.868 -0.092 0.000 1.159 195 T HN 0.082 nan 8.240 nan 0.000 0.499 196 P HA 0.361 nan 4.420 nan 0.000 0.269 196 P C -1.259 176.017 177.300 -0.041 0.000 1.209 196 P CA -0.124 62.917 63.100 -0.099 0.000 0.776 196 P CB -0.072 31.574 31.700 -0.090 0.000 0.876 197 Y N -0.005 120.271 120.300 -0.040 0.000 2.597 197 Y HA 0.726 5.276 4.550 -0.001 0.000 0.340 197 Y C -3.148 172.776 175.900 0.040 0.000 1.097 197 Y CA -3.416 54.656 58.100 -0.048 0.000 1.037 197 Y CB 0.653 39.056 38.460 -0.097 0.000 1.305 197 Y HN 0.184 nan 8.280 nan 0.000 0.463 198 P HA 0.303 nan 4.420 nan 0.000 0.284 198 P C -0.007 177.563 177.300 0.450 0.000 1.253 198 P CA -0.275 62.936 63.100 0.184 0.000 0.800 198 P CB 1.954 33.707 31.700 0.088 0.000 0.961 199 I N 0.595 121.366 120.570 0.336 0.000 3.112 199 I HA 0.208 4.378 4.170 -0.000 0.000 0.284 199 I C -2.328 174.045 176.117 0.427 0.000 1.227 199 I CA -2.209 59.339 61.300 0.412 0.000 1.369 199 I CB -0.988 37.168 38.000 0.261 0.000 1.376 199 I HN 0.122 nan 8.210 nan 0.000 0.608 200 P HA 0.031 nan 4.420 nan 0.000 0.262 200 P C -0.949 176.448 177.300 0.162 0.000 1.199 200 P CA 0.643 63.861 63.100 0.196 0.000 0.763 200 P CB -0.065 31.710 31.700 0.126 0.000 0.790 201 H N -0.137 118.980 119.070 0.078 0.000 2.750 201 H HA 0.216 4.771 4.556 -0.001 0.000 0.252 201 H C 0.076 175.419 175.328 0.026 0.000 1.176 201 H CA -0.421 55.658 56.048 0.052 0.000 0.987 201 H CB -0.254 29.546 29.762 0.065 0.000 1.810 201 H HN 0.170 nan 8.280 nan 0.000 0.630 202 D N -0.229 120.060 120.400 -0.184 0.000 2.368 202 D HA 0.208 4.848 4.640 -0.000 0.000 0.218 202 D C 0.943 177.189 176.300 -0.090 0.000 1.112 202 D CA 0.104 54.023 54.000 -0.135 0.000 0.834 202 D CB 0.146 40.845 40.800 -0.168 0.000 0.953 202 D HN 0.432 nan 8.370 nan 0.000 0.505 203 G N 0.406 109.153 108.800 -0.088 0.000 3.107 203 G HA2 0.431 4.391 3.960 -0.000 0.000 0.232 203 G HA3 0.431 4.391 3.960 -0.000 0.000 0.232 203 G C -1.906 172.888 174.900 -0.177 0.000 1.339 203 G CA -1.294 43.723 45.100 -0.138 0.000 1.033 203 G HN -0.210 nan 8.290 nan 0.000 0.567 204 P HA -0.064 nan 4.420 nan 0.000 0.216 204 P C 2.103 179.235 177.300 -0.280 0.000 1.150 204 P CA 0.607 63.348 63.100 -0.598 0.000 0.837 204 P CB 0.060 30.909 31.700 -1.418 0.000 0.786 205 V N 0.235 120.070 119.914 -0.133 0.000 2.295 205 V HA -0.200 3.919 4.120 -0.000 0.000 0.246 205 V C 2.660 178.831 176.094 0.129 0.000 1.049 205 V CA 2.553 64.925 62.300 0.121 0.000 1.024 205 V CB -1.908 29.969 31.823 0.089 0.000 0.648 205 V HN 0.175 nan 8.190 nan 0.000 0.447 206 G N -0.346 108.507 108.800 0.088 0.000 2.442 206 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.219 206 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.219 206 G C 1.912 176.880 174.900 0.114 0.000 1.141 206 G CA 1.098 46.278 45.100 0.133 0.000 0.763 206 G HN 0.401 nan 8.290 nan 0.000 0.554 207 R N -0.544 120.008 120.500 0.087 0.000 2.075 207 R HA 0.119 4.459 4.340 -0.000 0.000 0.232 207 R C 2.638 179.026 176.300 0.145 0.000 1.126 207 R CA 1.335 57.495 56.100 0.099 0.000 0.963 207 R CB -0.793 29.550 30.300 0.071 0.000 0.858 207 R HN 0.513 nan 8.270 nan 0.000 0.435 208 M N 0.384 120.119 119.600 0.226 0.000 2.099 208 M HA -0.032 4.447 4.480 -0.000 0.000 0.262 208 M C 2.100 178.473 176.300 0.122 0.000 1.067 208 M CA 1.864 57.286 55.300 0.204 0.000 1.124 208 M CB -0.674 32.086 32.600 0.267 0.000 1.353 208 M HN 0.238 nan 8.290 nan 0.000 0.410 209 L N 0.363 121.657 121.223 0.119 0.000 2.013 209 L HA -0.217 4.122 4.340 -0.000 0.000 0.212 209 L C 2.749 179.656 176.870 0.060 0.000 1.073 209 L CA 1.521 56.409 54.840 0.080 0.000 0.753 209 L CB -1.222 40.879 42.059 0.071 0.000 0.890 209 L HN 0.380 nan 8.230 nan 0.000 0.432 210 A N 0.045 122.906 122.820 0.068 0.000 1.877 210 A HA -0.186 4.134 4.320 -0.000 0.000 0.216 210 A C 2.513 180.127 177.584 0.049 0.000 1.186 210 A CA 1.833 53.901 52.037 0.053 0.000 0.620 210 A CB -0.782 18.254 19.000 0.060 0.000 0.822 210 A HN 0.419 nan 8.150 nan 0.000 0.443 211 A N -0.531 122.326 122.820 0.061 0.000 2.019 211 A HA -0.049 4.271 4.320 -0.000 0.000 0.219 211 A C 2.159 179.769 177.584 0.044 0.000 1.164 211 A CA 2.221 54.290 52.037 0.053 0.000 0.644 211 A CB -1.035 18.003 19.000 0.064 0.000 0.805 211 A HN 0.823 nan 8.150 nan 0.000 0.449 212 T N -4.697 109.884 114.554 0.045 0.000 3.122 212 T HA 0.419 4.768 4.350 -0.000 0.000 0.250 212 T C 1.231 175.950 174.700 0.032 0.000 1.067 212 T CA 0.938 63.062 62.100 0.039 0.000 0.966 212 T CB 0.009 68.903 68.868 0.043 0.000 1.002 212 T HN 1.638 nan 8.240 nan 0.000 0.542 213 G N 1.849 110.666 108.800 0.028 0.000 2.198 213 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.260 213 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.260 213 G C 0.042 174.948 174.900 0.011 0.000 1.025 213 G CA -0.104 45.006 45.100 0.018 0.000 0.769 213 G HN 0.667 nan 8.290 nan 0.000 0.507 214 R N -0.258 120.251 120.500 0.014 0.000 2.573 214 R HA 0.637 4.976 4.340 -0.000 0.000 0.272 214 R C 0.181 176.469 176.300 -0.019 0.000 1.009 214 R CA -0.076 56.024 56.100 0.001 0.000 1.059 214 R CB 1.463 31.775 30.300 0.020 0.000 1.112 214 R HN 0.210 nan 8.270 nan 0.000 0.517 215 S N 1.239 116.911 115.700 -0.046 0.000 2.525 215 S HA 0.315 4.785 4.470 -0.000 0.000 0.290 215 S C -1.662 172.887 174.600 -0.085 0.000 1.152 215 S CA -1.817 56.338 58.200 -0.075 0.000 1.072 215 S CB 1.101 64.250 63.200 -0.084 0.000 1.027 215 S HN 0.454 nan 8.310 nan 0.000 0.500 216 P HA 0.062 nan 4.420 nan 0.000 0.245 216 P C -0.057 177.194 177.300 -0.081 0.000 1.212 216 P CA 0.215 63.269 63.100 -0.077 0.000 0.774 216 P CB 0.074 31.693 31.700 -0.134 0.000 0.999 217 M N 0.786 120.316 119.600 -0.116 0.000 2.228 217 M HA 0.128 4.608 4.480 -0.000 0.000 0.351 217 M C 0.932 177.137 176.300 -0.158 0.000 1.233 217 M CA 0.383 55.605 55.300 -0.130 0.000 1.129 217 M CB 0.128 32.657 32.600 -0.118 0.000 1.604 217 M HN -0.092 nan 8.290 nan 0.000 0.457 218 R N 1.270 121.627 120.500 -0.239 0.000 2.486 218 R HA 0.632 4.972 4.340 -0.000 0.000 0.286 218 R C -0.157 176.064 176.300 -0.132 0.000 0.999 218 R CA -0.585 55.388 56.100 -0.212 0.000 0.993 218 R CB 1.180 31.273 30.300 -0.346 0.000 1.084 218 R HN 0.824 nan 8.270 nan 0.000 0.487 219 A N 1.912 124.728 122.820 -0.007 0.000 2.483 219 A HA 0.084 4.404 4.320 -0.000 0.000 0.238 219 A C 0.115 177.833 177.584 0.222 0.000 1.070 219 A CA -0.010 52.079 52.037 0.087 0.000 0.770 219 A CB 0.234 19.297 19.000 0.106 0.000 1.008 219 A HN 0.725 nan 8.150 nan 0.000 0.497 220 S N 2.472 118.233 115.700 0.102 0.000 2.552 220 S HA 0.361 4.831 4.470 -0.000 0.000 0.289 220 S C 0.149 174.765 174.600 0.027 0.000 1.304 220 S CA 0.376 58.565 58.200 -0.019 0.000 1.063 220 S CB -0.278 62.842 63.200 -0.132 0.000 0.848 220 S HN 0.932 nan 8.310 nan 0.000 0.499 221 H N 0.327 119.288 119.070 -0.181 0.000 3.014 221 H HA 0.572 5.128 4.556 -0.000 0.000 0.337 221 H C -1.967 173.206 175.328 -0.257 0.000 1.320 221 H CA -1.156 54.678 56.048 -0.357 0.000 1.128 221 H CB 0.435 29.791 29.762 -0.676 0.000 1.862 221 H HN 0.408 nan 8.280 nan 0.000 0.536 222 L N 2.350 123.499 121.223 -0.124 0.000 2.333 222 L HA 0.297 4.636 4.340 -0.000 0.000 0.280 222 L C 0.098 176.943 176.870 -0.043 0.000 1.004 222 L CA -0.460 54.360 54.840 -0.034 0.000 0.820 222 L CB 1.425 43.630 42.059 0.243 0.000 1.247 222 L HN 0.570 nan 8.230 nan 0.000 0.416 223 H N 3.300 122.187 119.070 -0.306 0.000 2.511 223 H HA 0.401 4.956 4.556 -0.001 0.000 0.346 223 H C -1.201 173.829 175.328 -0.496 0.000 1.128 223 H CA 0.025 55.739 56.048 -0.557 0.000 1.342 223 H CB 1.299 29.928 29.762 -1.888 0.000 1.470 223 H HN 0.305 nan 8.280 nan 0.000 0.546 224 F N 1.543 121.476 119.950 -0.029 0.000 2.561 224 F HA 0.293 4.819 4.527 -0.001 0.000 0.313 224 F C -0.060 175.917 175.800 0.296 0.000 1.126 224 F CA -0.606 57.513 58.000 0.199 0.000 0.918 224 F CB 1.916 41.095 39.000 0.299 0.000 1.199 224 F HN 0.294 nan 8.300 nan 0.000 0.444 225 M N 4.677 124.601 119.600 0.539 0.000 2.197 225 M HA 0.742 5.222 4.480 -0.000 0.000 0.301 225 M C -2.110 174.336 176.300 0.244 0.000 0.987 225 M CA -0.549 54.974 55.300 0.370 0.000 0.921 225 M CB 1.390 34.172 32.600 0.305 0.000 1.569 225 M HN 0.322 nan 8.290 nan 0.000 0.431 226 V N 3.680 123.690 119.914 0.161 0.000 2.487 226 V HA 0.693 4.813 4.120 -0.000 0.000 0.298 226 V C -0.206 175.913 176.094 0.043 0.000 1.028 226 V CA -0.529 61.830 62.300 0.099 0.000 0.860 226 V CB 1.845 33.708 31.823 0.067 0.000 0.991 226 V HN 0.915 nan 8.190 nan 0.000 0.427 227 T N 1.427 115.998 114.554 0.029 0.000 2.893 227 T HA 0.952 5.302 4.350 -0.000 0.000 0.291 227 T C -0.539 174.166 174.700 0.008 0.000 1.028 227 T CA -0.571 61.533 62.100 0.006 0.000 0.995 227 T CB 2.268 71.132 68.868 -0.007 0.000 1.051 227 T HN 1.328 nan 8.240 nan 0.000 0.470 228 A N 2.205 125.026 122.820 0.002 0.000 2.604 228 A HA 0.795 5.114 4.320 -0.000 0.000 0.295 228 A C -3.228 174.357 177.584 0.001 0.000 1.067 228 A CA -1.671 50.369 52.037 0.005 0.000 0.683 228 A CB 0.643 19.647 19.000 0.006 0.000 1.281 228 A HN 0.656 nan 8.150 nan 0.000 0.407 229 P HA 0.347 nan 4.420 nan 0.000 0.262 229 P C 1.044 178.344 177.300 0.000 0.000 1.199 229 P CA 2.026 65.127 63.100 0.001 0.000 0.763 229 P CB 0.555 32.257 31.700 0.004 0.000 0.790 230 G N 2.160 110.959 108.800 -0.002 0.000 2.179 230 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.260 230 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.260 230 G C 0.281 175.180 174.900 -0.001 0.000 0.977 230 G CA -0.350 44.749 45.100 -0.002 0.000 0.641 230 G HN 0.521 nan 8.290 nan 0.000 0.533 231 R N -0.007 120.491 120.500 -0.003 0.000 2.598 231 R HA 0.511 4.851 4.340 -0.000 0.000 0.279 231 R C 0.570 176.866 176.300 -0.006 0.000 0.984 231 R CA -0.986 55.113 56.100 -0.003 0.000 0.999 231 R CB 0.934 31.232 30.300 -0.003 0.000 1.114 231 R HN 0.383 nan 8.270 nan 0.000 0.493 232 R N 0.846 121.343 120.500 -0.004 0.000 2.401 232 R HA 0.080 4.420 4.340 -0.000 0.000 0.299 232 R C -0.574 175.718 176.300 -0.014 0.000 1.064 232 R CA 0.071 56.165 56.100 -0.009 0.000 1.000 232 R CB 0.544 30.842 30.300 -0.004 0.000 0.973 232 R HN 0.424 nan 8.270 nan 0.000 0.438 233 T N 5.217 119.756 114.554 -0.025 0.000 2.934 233 T HA 0.032 4.382 4.350 -0.000 0.000 0.306 233 T C -0.269 174.420 174.700 -0.018 0.000 1.042 233 T CA 0.018 62.100 62.100 -0.029 0.000 1.145 233 T CB 0.350 69.181 68.868 -0.062 0.000 0.982 233 T HN 0.374 nan 8.240 nan 0.000 0.544 234 L N 6.173 127.402 121.223 0.009 0.000 2.280 234 L HA 0.566 4.906 4.340 -0.000 0.000 0.287 234 L C -0.852 176.068 176.870 0.083 0.000 1.023 234 L CA -0.351 54.513 54.840 0.039 0.000 0.819 234 L CB 1.055 43.143 42.059 0.048 0.000 1.212 234 L HN 0.389 nan 8.230 nan 0.000 0.420 235 V N 5.158 125.119 119.914 0.080 0.000 2.370 235 V HA 0.746 4.866 4.120 -0.000 0.000 0.283 235 V C 0.199 176.412 176.094 0.199 0.000 1.023 235 V CA -0.154 62.246 62.300 0.168 0.000 0.857 235 V CB 1.157 33.031 31.823 0.084 0.000 0.985 235 V HN 0.937 nan 8.190 nan 0.000 0.443 236 T N 3.457 118.176 114.554 0.275 0.000 2.711 236 T HA 0.688 5.037 4.350 -0.000 0.000 0.302 236 T C -1.641 173.188 174.700 0.215 0.000 1.373 236 T CA -0.492 61.701 62.100 0.155 0.000 1.000 236 T CB 1.675 70.637 68.868 0.158 0.000 1.483 236 T HN 0.993 nan 8.240 nan 0.000 0.499 237 H N -0.552 118.492 119.070 -0.044 0.000 3.017 237 H HA 0.752 5.308 4.556 -0.000 0.000 0.346 237 H C -0.742 174.321 175.328 -0.442 0.000 1.286 237 H CA -1.228 54.684 56.048 -0.228 0.000 1.120 237 H CB 0.939 30.384 29.762 -0.529 0.000 1.860 237 H HN 0.747 nan 8.280 nan 0.000 0.542 238 I N -0.801 119.584 120.570 -0.308 0.000 2.493 238 I HA 0.631 4.801 4.170 -0.000 0.000 0.298 238 I C -1.325 174.611 176.117 -0.302 0.000 0.998 238 I CA -0.875 60.190 61.300 -0.392 0.000 1.137 238 I CB 1.255 38.935 38.000 -0.533 0.000 1.310 238 I HN 0.311 nan 8.210 nan 0.000 0.445 239 F N 3.206 123.198 119.950 0.070 0.000 2.518 239 F HA 0.639 5.166 4.527 -0.001 0.000 0.338 239 F C 0.046 175.906 175.800 0.099 0.000 1.065 239 F CA -1.032 57.007 58.000 0.066 0.000 1.012 239 F CB 1.776 40.791 39.000 0.026 0.000 1.297 239 F HN 0.126 nan 8.300 nan 0.000 0.489 240 V N 0.924 120.931 119.914 0.155 0.000 2.350 240 V HA 0.159 4.279 4.120 -0.000 0.000 0.276 240 V C 0.005 176.159 176.094 0.100 0.000 1.028 240 V CA -0.972 61.335 62.300 0.012 0.000 0.860 240 V CB 0.945 32.575 31.823 -0.322 0.000 0.990 240 V HN 0.680 nan 8.190 nan 0.000 0.453 241 E N 3.446 123.743 120.200 0.162 0.000 2.452 241 E HA 0.269 4.619 4.350 -0.000 0.000 0.261 241 E C 1.309 177.939 176.600 0.051 0.000 0.987 241 E CA 1.065 57.521 56.400 0.094 0.000 0.926 241 E CB 0.476 30.233 29.700 0.095 0.000 0.934 241 E HN 1.030 nan 8.360 nan 0.000 0.452 242 G N 4.023 112.837 108.800 0.023 0.000 2.217 242 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.246 242 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.246 242 G C 0.092 174.986 174.900 -0.010 0.000 0.990 242 G CA 0.206 45.309 45.100 0.005 0.000 0.627 242 G HN 0.714 nan 8.290 nan 0.000 0.522 243 D N 1.073 121.466 120.400 -0.012 0.000 2.417 243 D HA 0.324 4.964 4.640 -0.000 0.000 0.250 243 D C 1.479 177.759 176.300 -0.034 0.000 1.166 243 D CA 0.096 54.080 54.000 -0.026 0.000 0.881 243 D CB 0.517 41.306 40.800 -0.019 0.000 1.164 243 D HN 0.529 nan 8.370 nan 0.000 0.467 244 E N 2.555 122.733 120.200 -0.037 0.000 2.347 244 E HA -0.060 4.290 4.350 -0.000 0.000 0.196 244 E C 1.469 178.038 176.600 -0.052 0.000 1.008 244 E CA 0.441 56.817 56.400 -0.040 0.000 0.852 244 E CB 0.129 29.808 29.700 -0.035 0.000 0.783 244 E HN 0.544 nan 8.360 nan 0.000 0.505 245 L N 0.600 121.788 121.223 -0.058 0.000 2.599 245 L HA 0.023 4.363 4.340 -0.000 0.000 0.230 245 L C 1.732 178.541 176.870 -0.102 0.000 1.141 245 L CA 0.051 54.845 54.840 -0.076 0.000 0.877 245 L CB -0.083 41.931 42.059 -0.075 0.000 1.009 245 L HN 0.192 nan 8.230 nan 0.000 0.447 246 L N 0.620 121.782 121.223 -0.102 0.000 2.261 246 L HA -0.202 4.138 4.340 -0.000 0.000 0.216 246 L C 1.607 178.377 176.870 -0.167 0.000 1.114 246 L CA 1.054 55.796 54.840 -0.164 0.000 0.777 246 L CB -0.400 41.575 42.059 -0.140 0.000 0.910 246 L HN 0.489 nan 8.230 nan 0.000 0.440 247 D N -0.492 119.839 120.400 -0.114 0.000 2.368 247 D HA -0.046 4.594 4.640 -0.000 0.000 0.218 247 D C 1.032 177.280 176.300 -0.087 0.000 1.112 247 D CA -0.124 53.822 54.000 -0.089 0.000 0.834 247 D CB 0.126 40.892 40.800 -0.057 0.000 0.953 247 D HN 0.436 nan 8.370 nan 0.000 0.505 248 R N -0.315 120.110 120.500 -0.126 0.000 2.559 248 R HA 0.201 4.541 4.340 -0.000 0.000 0.448 248 R C -0.789 175.373 176.300 -0.230 0.000 0.953 248 R CA -0.648 55.362 56.100 -0.151 0.000 1.086 248 R CB -0.730 29.508 30.300 -0.103 0.000 1.491 248 R HN -0.184 nan 8.270 nan 0.000 0.597 249 D N 1.953 122.196 120.400 -0.262 0.000 2.493 249 D HA -0.054 4.586 4.640 -0.000 0.000 0.240 249 D C 1.318 177.350 176.300 -0.447 0.000 1.142 249 D CA 0.572 54.407 54.000 -0.275 0.000 0.872 249 D CB 1.483 42.146 40.800 -0.228 0.000 1.173 249 D HN 0.314 nan 8.370 nan 0.000 0.467 250 S N 1.877 117.382 115.700 -0.324 0.000 2.442 250 S HA -0.164 4.306 4.470 -0.000 0.000 0.236 250 S C 1.578 175.942 174.600 -0.394 0.000 1.007 250 S CA 0.914 58.911 58.200 -0.339 0.000 0.965 250 S CB -0.366 62.744 63.200 -0.151 0.000 0.773 250 S HN 0.560 nan 8.310 nan 0.000 0.504 251 V N -3.570 116.179 119.914 -0.275 0.000 3.214 251 V HA 0.499 4.619 4.120 -0.000 0.000 0.330 251 V C 0.224 176.375 176.094 0.095 0.000 1.403 251 V CA -0.886 61.389 62.300 -0.041 0.000 1.143 251 V CB -1.823 30.053 31.823 0.089 0.000 1.098 251 V HN 0.293 nan 8.190 nan 0.000 0.463 252 F N 0.813 120.767 119.950 0.006 0.000 3.067 252 F HA -0.196 4.331 4.527 -0.000 0.000 0.279 252 F C 1.635 177.422 175.800 -0.022 0.000 0.945 252 F CA 0.797 58.782 58.000 -0.025 0.000 0.948 252 F CB -1.805 37.184 39.000 -0.019 0.000 0.898 252 F HN 0.365 nan 8.300 nan 0.000 0.746 253 G N -0.546 108.299 108.800 0.074 0.000 3.042 253 G HA2 0.301 4.261 3.960 -0.000 0.000 0.212 253 G HA3 0.301 4.261 3.960 -0.000 0.000 0.212 253 G C 0.383 175.287 174.900 0.007 0.000 1.166 253 G CA 0.248 45.423 45.100 0.124 0.000 0.767 253 G HN 0.236 nan 8.290 nan 0.000 0.546 254 V N 0.962 120.708 119.914 -0.281 0.000 2.555 254 V HA 0.312 4.431 4.120 -0.000 0.000 0.286 254 V C -0.069 175.854 176.094 -0.286 0.000 1.044 254 V CA -0.082 61.813 62.300 -0.675 0.000 1.026 254 V CB 1.063 32.419 31.823 -0.778 0.000 0.981 254 V HN 0.198 nan 8.190 nan 0.000 0.480 255 K N 3.021 123.303 120.400 -0.196 0.000 2.378 255 K HA 0.398 4.718 4.320 -0.000 0.000 0.252 255 K C -0.025 176.541 176.600 -0.057 0.000 0.931 255 K CA -0.837 55.403 56.287 -0.079 0.000 0.794 255 K CB 1.959 34.453 32.500 -0.010 0.000 1.181 255 K HN 0.445 nan 8.250 nan 0.000 0.425 256 D N 0.566 120.938 120.400 -0.047 0.000 2.149 256 D HA -0.170 4.470 4.640 -0.000 0.000 0.198 256 D C 1.659 177.966 176.300 0.012 0.000 0.990 256 D CA 1.711 55.694 54.000 -0.027 0.000 0.839 256 D CB -0.036 40.751 40.800 -0.021 0.000 0.948 256 D HN 0.569 nan 8.370 nan 0.000 0.460 257 S N -0.462 115.251 115.700 0.022 0.000 2.515 257 S HA -0.005 4.465 4.470 -0.000 0.000 0.231 257 S C 1.778 176.416 174.600 0.064 0.000 0.987 257 S CA 0.252 58.477 58.200 0.041 0.000 0.936 257 S CB -0.266 62.958 63.200 0.039 0.000 0.766 257 S HN 0.245 nan 8.310 nan 0.000 0.528 258 L N 1.296 122.567 121.223 0.079 0.000 2.640 258 L HA 0.339 4.679 4.340 -0.000 0.000 0.230 258 L C -0.107 176.852 176.870 0.147 0.000 1.123 258 L CA -0.225 54.666 54.840 0.085 0.000 0.900 258 L CB 0.371 42.526 42.059 0.161 0.000 1.146 258 L HN 0.152 nan 8.230 nan 0.000 0.484 259 V N 1.975 121.978 119.914 0.149 0.000 2.455 259 V HA 0.166 4.286 4.120 -0.000 0.000 0.273 259 V C 0.165 176.327 176.094 0.113 0.000 1.045 259 V CA -0.126 62.276 62.300 0.170 0.000 0.976 259 V CB 0.784 32.663 31.823 0.093 0.000 0.993 259 V HN 0.110 nan 8.190 nan 0.000 0.475 260 K N 2.632 123.129 120.400 0.161 0.000 2.259 260 K HA 0.435 4.755 4.320 -0.000 0.000 0.249 260 K C -0.157 176.545 176.600 0.170 0.000 0.942 260 K CA -0.565 55.773 56.287 0.084 0.000 0.816 260 K CB 2.025 34.478 32.500 -0.078 0.000 1.155 260 K HN 0.528 nan 8.250 nan 0.000 0.428 261 S N 2.293 118.027 115.700 0.058 0.000 2.414 261 S HA 0.260 4.730 4.470 -0.000 0.000 0.290 261 S C -0.699 173.927 174.600 0.044 0.000 1.160 261 S CA -0.507 57.742 58.200 0.081 0.000 1.069 261 S CB -0.609 62.605 63.200 0.023 0.000 1.012 261 S HN 0.289 nan 8.310 nan 0.000 0.510 262 F N 4.126 124.074 119.950 -0.004 0.000 2.404 262 F HA 0.347 4.874 4.527 -0.001 0.000 0.359 262 F C 0.910 176.696 175.800 -0.022 0.000 1.134 262 F CA -0.554 57.445 58.000 -0.002 0.000 1.160 262 F CB 0.752 39.759 39.000 0.012 0.000 1.186 262 F HN 0.438 nan 8.300 nan 0.000 0.526 263 E N 3.287 123.516 120.200 0.049 0.000 2.115 263 E HA 0.196 4.545 4.350 -0.000 0.000 0.282 263 E C -0.109 176.435 176.600 -0.093 0.000 0.987 263 E CA -0.808 55.578 56.400 -0.023 0.000 0.797 263 E CB 1.239 30.902 29.700 -0.063 0.000 1.086 263 E HN 0.427 nan 8.360 nan 0.000 0.397 264 R N 2.723 123.171 120.500 -0.087 0.000 2.438 264 R HA 0.057 4.397 4.340 -0.000 0.000 0.287 264 R C -0.256 175.869 176.300 -0.291 0.000 1.077 264 R CA -0.032 55.978 56.100 -0.150 0.000 1.034 264 R CB 0.521 30.776 30.300 -0.075 0.000 0.993 264 R HN 0.257 nan 8.270 nan 0.000 0.459 265 Q N 5.199 124.677 119.800 -0.537 0.000 2.274 265 Q HA 0.396 4.736 4.340 -0.000 0.000 0.260 265 Q C -2.222 173.550 176.000 -0.380 0.000 0.974 265 Q CA -2.480 52.926 55.803 -0.661 0.000 0.876 265 Q CB 1.274 29.103 28.738 -1.514 0.000 1.297 265 Q HN 0.590 nan 8.270 nan 0.000 0.446 266 P HA -0.116 nan 4.420 nan 0.000 0.266 266 P C -0.664 176.669 177.300 0.057 0.000 1.180 266 P CA 0.399 63.475 63.100 -0.040 0.000 0.765 266 P CB 0.299 32.001 31.700 0.002 0.000 0.806 267 A N 2.636 125.502 122.820 0.077 0.000 2.520 267 A HA 0.412 4.732 4.320 -0.000 0.000 0.245 267 A C 1.607 179.269 177.584 0.130 0.000 1.072 267 A CA 0.743 52.858 52.037 0.129 0.000 0.761 267 A CB -1.240 17.808 19.000 0.081 0.000 1.004 267 A HN 0.894 nan 8.150 nan 0.000 0.499 268 G N 1.125 110.023 108.800 0.164 0.000 2.253 268 G HA2 0.103 4.062 3.960 -0.000 0.000 0.251 268 G HA3 0.103 4.062 3.960 -0.000 0.000 0.251 268 G C 0.764 175.769 174.900 0.175 0.000 0.998 268 G CA 0.523 45.699 45.100 0.127 0.000 0.621 268 G HN 2.300 nan 8.290 nan 0.000 0.524 269 A N 1.288 124.278 122.820 0.284 0.000 2.555 269 A HA 0.526 4.845 4.320 -0.000 0.000 0.233 269 A C -1.394 176.433 177.584 0.405 0.000 1.060 269 A CA 0.342 52.585 52.037 0.343 0.000 0.759 269 A CB -0.050 19.149 19.000 0.333 0.000 0.995 269 A HN 0.299 nan 8.150 nan 0.000 0.506 270 P HA 0.319 nan 4.420 nan 0.000 0.281 270 P C -0.202 177.170 177.300 0.120 0.000 1.252 270 P CA 0.005 63.188 63.100 0.138 0.000 0.778 270 P CB 0.957 32.709 31.700 0.086 0.000 0.895 271 T N 0.667 115.133 114.554 -0.147 0.000 2.918 271 T HA 0.579 4.928 4.350 -0.000 0.000 0.286 271 T C -2.697 171.803 174.700 -0.335 0.000 1.026 271 T CA -2.848 58.984 62.100 -0.448 0.000 1.031 271 T CB 0.602 69.107 68.868 -0.606 0.000 1.046 271 T HN 0.052 nan 8.240 nan 0.000 0.479 272 P HA 0.300 nan 4.420 nan 0.000 0.263 272 P C 1.158 178.221 177.300 -0.396 0.000 1.195 272 P CA 0.975 63.655 63.100 -0.700 0.000 0.762 272 P CB 0.111 30.667 31.700 -1.907 0.000 0.799 273 G N 3.107 111.765 108.800 -0.236 0.000 2.184 273 G HA2 -0.170 3.789 3.960 -0.000 0.000 0.264 273 G HA3 -0.170 3.789 3.960 -0.000 0.000 0.264 273 G C 0.887 175.740 174.900 -0.078 0.000 0.975 273 G CA 0.386 45.433 45.100 -0.090 0.000 0.642 273 G HN 1.075 nan 8.290 nan 0.000 0.536 274 G N -0.801 107.925 108.800 -0.124 0.000 2.143 274 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.248 274 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.248 274 G C 0.374 175.180 174.900 -0.158 0.000 0.991 274 G CA 1.275 46.301 45.100 -0.123 0.000 0.689 274 G HN 1.251 nan 8.290 nan 0.000 0.522 275 R N 0.768 121.145 120.500 -0.206 0.000 2.638 275 R HA 0.228 4.568 4.340 -0.000 0.000 0.268 275 R C 0.374 176.473 176.300 -0.334 0.000 1.006 275 R CA 0.355 56.261 56.100 -0.322 0.000 1.088 275 R CB 0.251 30.186 30.300 -0.610 0.000 0.950 275 R HN 0.478 nan 8.270 nan 0.000 0.419 276 E N 4.674 124.709 120.200 -0.275 0.000 2.167 276 E HA 0.215 4.565 4.350 -0.000 0.000 0.284 276 E C -0.877 175.578 176.600 -0.241 0.000 1.016 276 E CA -0.417 55.855 56.400 -0.214 0.000 0.817 276 E CB 0.722 30.339 29.700 -0.139 0.000 1.080 276 E HN 0.451 nan 8.360 nan 0.000 0.397 277 I N 3.548 123.992 120.570 -0.210 0.000 2.498 277 I HA 0.121 4.291 4.170 -0.000 0.000 0.290 277 I C -0.570 175.517 176.117 -0.051 0.000 1.032 277 I CA -0.963 60.237 61.300 -0.167 0.000 1.073 277 I CB 1.868 39.729 38.000 -0.232 0.000 1.251 277 I HN 0.488 nan 8.210 nan 0.000 0.426 278 D N 5.724 126.104 120.400 -0.033 0.000 2.383 278 D HA 0.455 5.094 4.640 -0.000 0.000 0.245 278 D C 0.563 176.889 176.300 0.044 0.000 1.263 278 D CA 1.231 55.232 54.000 0.003 0.000 0.936 278 D CB 0.215 41.009 40.800 -0.010 0.000 1.053 278 D HN 0.812 nan 8.370 nan 0.000 0.507 279 G N 4.090 112.933 108.800 0.073 0.000 2.568 279 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.222 279 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.222 279 G C -2.461 172.545 174.900 0.177 0.000 1.321 279 G CA -0.528 44.630 45.100 0.097 0.000 0.893 279 G HN 0.516 nan 8.290 nan 0.000 0.569 280 P HA 0.425 nan 4.420 nan 0.000 0.272 280 P C -0.270 177.209 177.300 0.299 0.000 1.230 280 P CA 0.477 63.670 63.100 0.156 0.000 0.788 280 P CB 0.454 32.192 31.700 0.063 0.000 0.949 281 W N -1.015 120.349 121.300 0.106 0.000 3.075 281 W HA 0.600 5.260 4.660 -0.001 0.000 0.334 281 W C -1.633 175.000 176.519 0.191 0.000 1.243 281 W CA -0.944 56.507 57.345 0.176 0.000 1.170 281 W CB 0.488 30.090 29.460 0.236 0.000 1.452 281 W HN 0.164 nan 8.180 nan 0.000 0.572 282 S N 0.978 116.892 115.700 0.356 0.000 2.677 282 S HA 0.815 5.285 4.470 -0.000 0.000 0.304 282 S C -0.674 174.105 174.600 0.299 0.000 1.108 282 S CA -1.014 57.271 58.200 0.142 0.000 0.944 282 S CB 2.625 65.963 63.200 0.230 0.000 1.127 282 S HN 0.507 nan 8.310 nan 0.000 0.511 283 R N -0.492 120.074 120.500 0.110 0.000 2.740 283 R HA 0.896 5.236 4.340 -0.000 0.000 0.273 283 R C -1.926 174.318 176.300 -0.093 0.000 0.998 283 R CA -0.787 55.391 56.100 0.130 0.000 0.900 283 R CB 1.536 31.977 30.300 0.235 0.000 1.223 283 R HN 0.437 nan 8.270 nan 0.000 0.466 284 V N 1.085 120.862 119.914 -0.228 0.000 3.048 284 V HA 0.594 4.713 4.120 -0.000 0.000 0.303 284 V C -1.491 174.405 176.094 -0.331 0.000 1.214 284 V CA -0.921 61.108 62.300 -0.453 0.000 0.984 284 V CB 2.484 33.632 31.823 -1.125 0.000 1.054 284 V HN 0.894 nan 8.190 nan 0.000 0.430 285 R N 4.403 124.753 120.500 -0.251 0.000 2.494 285 R HA 0.664 5.004 4.340 -0.000 0.000 0.305 285 R C -2.113 174.162 176.300 -0.041 0.000 0.959 285 R CA -0.479 55.523 56.100 -0.162 0.000 0.864 285 R CB 1.595 31.831 30.300 -0.106 0.000 1.159 285 R HN 0.612 nan 8.270 nan 0.000 0.446 286 F N 4.480 124.302 119.950 -0.214 0.000 2.716 286 F HA 0.387 4.913 4.527 -0.001 0.000 0.354 286 F C -1.448 174.312 175.800 -0.067 0.000 1.168 286 F CA -1.443 56.464 58.000 -0.155 0.000 1.045 286 F CB 1.241 40.110 39.000 -0.219 0.000 1.311 286 F HN 0.541 nan 8.300 nan 0.000 0.477 287 D N 6.697 127.035 120.400 -0.102 0.000 2.225 287 D HA 0.425 5.065 4.640 -0.000 0.000 0.248 287 D C -0.123 175.906 176.300 -0.452 0.000 1.096 287 D CA 0.214 54.083 54.000 -0.219 0.000 0.863 287 D CB 2.269 43.011 40.800 -0.096 0.000 1.156 287 D HN 0.424 nan 8.370 nan 0.000 0.450 288 I N 1.633 121.932 120.570 -0.450 0.000 2.433 288 I HA 0.244 4.414 4.170 -0.000 0.000 0.292 288 I C -0.474 175.508 176.117 -0.225 0.000 1.001 288 I CA -0.869 60.123 61.300 -0.514 0.000 1.119 288 I CB 2.110 39.760 38.000 -0.584 0.000 1.289 288 I HN -0.075 nan 8.210 nan 0.000 0.438 289 V N 7.263 127.084 119.914 -0.156 0.000 2.444 289 V HA 0.426 4.546 4.120 -0.000 0.000 0.294 289 V C -0.149 175.912 176.094 -0.054 0.000 1.022 289 V CA -0.568 61.685 62.300 -0.079 0.000 0.850 289 V CB 1.688 33.482 31.823 -0.048 0.000 0.992 289 V HN 0.460 nan 8.190 nan 0.000 0.426 290 L N 4.404 125.604 121.223 -0.039 0.000 2.295 290 L HA 0.783 5.123 4.340 -0.000 0.000 0.285 290 L C 0.657 177.523 176.870 -0.007 0.000 1.035 290 L CA -0.313 54.514 54.840 -0.023 0.000 0.806 290 L CB 1.556 43.603 42.059 -0.020 0.000 1.214 290 L HN 0.733 nan 8.230 nan 0.000 0.426 291 A N 4.993 127.814 122.820 0.001 0.000 2.257 291 A HA 0.700 5.020 4.320 -0.000 0.000 0.289 291 A C -2.420 175.172 177.584 0.013 0.000 1.095 291 A CA -1.516 50.530 52.037 0.015 0.000 0.836 291 A CB -0.016 19.001 19.000 0.030 0.000 1.111 291 A HN 0.441 nan 8.150 nan 0.000 0.497 292 P HA 0.287 nan 4.420 nan 0.000 0.268 292 P C 0.040 177.347 177.300 0.011 0.000 1.205 292 P CA 0.340 63.447 63.100 0.012 0.000 0.771 292 P CB 0.590 32.297 31.700 0.013 0.000 0.858 293 A N 0.000 122.823 122.820 0.004 0.000 2.254 293 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 293 A CA 0.000 52.038 52.037 0.001 0.000 0.836 293 A CB 0.000 18.997 19.000 -0.004 0.000 0.831 293 A HN 0.000 nan 8.150 nan 0.000 0.486