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 1guq_1_B DATA FIRST_RESID 2 DATA SEQUENCE TQFNPVDHPH RRYNPLTGQW ILVSPHRAKR PWQGAQETPA KQVLPAHDPD DATA SEQUENCE CFLCAGNVRV TGDKNPDYTG TYVFTNDFAA LMSDTPDAPE SHDPLMRCQS DATA SEQUENCE ARGTSRVICF SPDHSKTLPE LSVAALTEIV KTWQEQTAEL GKTYPWVQVF DATA SEQUENCE ENKGAAMGCS NPHPGGQIWA NSFLPNEAER EDRLQKEYFA EQKSPMLVDY DATA SEQUENCE VQRELADGSR TVVETEHWLA VVPYWAAWPF ETLLLPKAHV LRITDLTDAQ DATA SEQUENCE RSDLALALKK LTSRYDNLFQ CSFPYSMGWH GAPFNGEENQ HWQLHAHFYP DATA SEQUENCE PLLRSATVRK FMVGYEMLAE TQRDLTAEQA AERLRAVSDI HFRE 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.714 174.700 0.023 0.000 1.109 2 T CA 0.000 62.103 62.100 0.005 0.000 1.349 2 T CB 0.000 68.882 68.868 0.023 0.000 0.612 3 Q N 1.650 121.487 119.800 0.061 0.000 2.307 3 Q HA 0.490 4.829 4.340 -0.001 0.000 0.261 3 Q C -0.888 175.212 176.000 0.167 0.000 1.051 3 Q CA -0.241 55.626 55.803 0.107 0.000 0.911 3 Q CB -0.117 28.681 28.738 0.100 0.000 1.227 3 Q HN 0.477 nan 8.270 nan 0.000 0.418 4 F N 4.615 124.572 119.950 0.012 0.000 2.538 4 F HA 0.268 4.795 4.527 -0.001 0.000 0.371 4 F C -0.485 175.449 175.800 0.222 0.000 1.087 4 F CA 0.223 58.262 58.000 0.066 0.000 1.250 4 F CB 0.518 39.510 39.000 -0.014 0.000 1.110 4 F HN 0.644 nan 8.300 nan 0.000 0.570 5 N N 8.208 126.773 118.700 -0.224 0.000 2.549 5 N HA 0.351 5.091 4.740 -0.001 0.000 0.281 5 N C -2.172 172.931 175.510 -0.678 0.000 1.084 5 N CA -2.468 50.387 53.050 -0.326 0.000 0.862 5 N CB 1.827 40.217 38.487 -0.162 0.000 1.333 5 N HN 0.198 nan 8.380 nan 0.000 0.523 6 P HA -0.177 nan 4.420 nan 0.000 0.218 6 P C 1.154 178.372 177.300 -0.137 0.000 1.146 6 P CA 1.216 64.124 63.100 -0.321 0.000 0.820 6 P CB 0.155 31.841 31.700 -0.024 0.000 0.778 7 V N -4.465 115.338 119.914 -0.186 0.000 3.461 7 V HA 0.107 4.227 4.120 -0.001 0.000 0.267 7 V C 1.624 177.505 176.094 -0.355 0.000 1.186 7 V CA 1.537 63.719 62.300 -0.198 0.000 1.154 7 V CB -0.908 30.831 31.823 -0.139 0.000 0.802 7 V HN -0.064 nan 8.190 nan 0.000 0.474 8 D N -0.880 119.281 120.400 -0.400 0.000 2.469 8 D HA 0.174 4.813 4.640 -0.001 0.000 0.240 8 D C 0.140 176.197 176.300 -0.405 0.000 1.087 8 D CA 0.255 54.031 54.000 -0.374 0.000 0.876 8 D CB 0.390 40.808 40.800 -0.637 0.000 1.160 8 D HN 0.684 nan 8.370 nan 0.000 0.497 9 H N 0.027 118.997 119.070 -0.167 0.000 2.466 9 H HA 0.429 4.985 4.556 -0.001 0.000 0.338 9 H C -2.272 173.122 175.328 0.110 0.000 1.091 9 H CA -1.987 54.009 56.048 -0.088 0.000 1.207 9 H CB 1.877 31.448 29.762 -0.319 0.000 1.466 9 H HN -0.134 nan 8.280 nan 0.000 0.493 10 P HA 0.017 nan 4.420 nan 0.000 0.269 10 P C -0.680 176.844 177.300 0.374 0.000 1.209 10 P CA 0.470 63.689 63.100 0.198 0.000 0.776 10 P CB 0.600 32.360 31.700 0.101 0.000 0.876 11 H N -0.128 119.062 119.070 0.200 0.000 2.950 11 H HA 0.499 5.055 4.556 -0.000 0.000 0.307 11 H C -1.132 174.303 175.328 0.179 0.000 1.403 11 H CA -1.063 55.127 56.048 0.237 0.000 1.145 11 H CB 0.854 30.869 29.762 0.422 0.000 1.844 11 H HN 0.285 nan 8.280 nan 0.000 0.515 12 R N 0.902 121.543 120.500 0.236 0.000 2.637 12 R HA 0.623 4.962 4.340 -0.001 0.000 0.291 12 R C -0.338 176.317 176.300 0.591 0.000 0.963 12 R CA -0.867 55.399 56.100 0.276 0.000 0.901 12 R CB 2.455 32.860 30.300 0.175 0.000 1.160 12 R HN 0.490 nan 8.270 nan 0.000 0.457 13 R N 1.412 122.235 120.500 0.539 0.000 2.637 13 R HA 0.274 4.614 4.340 -0.001 0.000 0.291 13 R C -1.219 175.264 176.300 0.304 0.000 0.963 13 R CA -0.886 55.483 56.100 0.448 0.000 0.901 13 R CB 1.576 31.863 30.300 -0.022 0.000 1.160 13 R HN 0.491 nan 8.270 nan 0.000 0.457 14 Y N 1.757 121.931 120.300 -0.210 0.000 2.310 14 Y HA 0.206 4.756 4.550 -0.001 0.000 0.326 14 Y C -0.297 175.392 175.900 -0.351 0.000 1.151 14 Y CA -0.641 56.973 58.100 -0.809 0.000 1.195 14 Y CB 1.096 38.898 38.460 -1.097 0.000 1.210 14 Y HN 0.461 nan 8.280 nan 0.000 0.483 15 N N 7.578 125.622 118.700 -1.093 0.000 2.501 15 N HA 0.276 5.016 4.740 -0.001 0.000 0.245 15 N C -2.347 172.292 175.510 -1.452 0.000 0.974 15 N CA -2.510 49.839 53.050 -1.169 0.000 0.941 15 N CB 1.579 39.585 38.487 -0.801 0.000 1.122 15 N HN 0.394 nan 8.380 nan 0.000 0.507 16 P HA -0.009 nan 4.420 nan 0.000 0.233 16 P C 1.373 178.312 177.300 -0.602 0.000 1.167 16 P CA 0.493 63.195 63.100 -0.664 0.000 0.770 16 P CB 0.717 32.188 31.700 -0.382 0.000 0.837 17 L N -0.142 120.618 121.223 -0.771 0.000 2.179 17 L HA -0.028 4.312 4.340 -0.001 0.000 0.208 17 L C 2.365 179.028 176.870 -0.344 0.000 1.096 17 L CA 2.054 56.612 54.840 -0.470 0.000 0.779 17 L CB -0.735 41.121 42.059 -0.340 0.000 0.922 17 L HN 0.134 nan 8.230 nan 0.000 0.443 18 T N -5.389 108.904 114.554 -0.436 0.000 2.971 18 T HA 0.215 4.565 4.350 -0.001 0.000 0.252 18 T C 1.359 175.857 174.700 -0.337 0.000 1.022 18 T CA 0.470 62.379 62.100 -0.319 0.000 0.980 18 T CB 0.800 69.497 68.868 -0.284 0.000 1.044 18 T HN 0.312 nan 8.240 nan 0.000 0.501 19 G N 1.429 109.904 108.800 -0.542 0.000 2.176 19 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.252 19 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.252 19 G C -0.303 174.346 174.900 -0.419 0.000 1.024 19 G CA 0.264 45.097 45.100 -0.445 0.000 0.755 19 G HN 0.720 nan 8.290 nan 0.000 0.507 20 Q N -1.837 117.589 119.800 -0.623 0.000 2.359 20 Q HA 0.651 4.991 4.340 -0.001 0.000 0.275 20 Q C -0.534 175.187 176.000 -0.464 0.000 1.082 20 Q CA -0.958 54.643 55.803 -0.337 0.000 0.849 20 Q CB 1.490 30.116 28.738 -0.186 0.000 1.377 20 Q HN 0.308 nan 8.270 nan 0.000 0.452 21 W N 0.789 122.057 121.300 -0.055 0.000 2.509 21 W HA 0.549 5.209 4.660 -0.001 0.000 0.351 21 W C -0.671 175.841 176.519 -0.011 0.000 1.107 21 W CA -0.363 56.992 57.345 0.017 0.000 1.264 21 W CB 0.731 30.246 29.460 0.091 0.000 1.312 21 W HN 0.350 nan 8.180 nan 0.000 0.608 22 I N 2.650 123.392 120.570 0.288 0.000 2.436 22 I HA 0.236 4.406 4.170 -0.001 0.000 0.289 22 I C -0.779 175.415 176.117 0.128 0.000 1.010 22 I CA -0.876 60.506 61.300 0.136 0.000 1.098 22 I CB 1.260 39.292 38.000 0.054 0.000 1.266 22 I HN 0.108 nan 8.210 nan 0.000 0.434 23 L N 8.205 129.476 121.223 0.081 0.000 2.281 23 L HA 0.598 4.938 4.340 -0.001 0.000 0.285 23 L C -0.715 176.104 176.870 -0.085 0.000 1.074 23 L CA -0.007 54.848 54.840 0.024 0.000 0.817 23 L CB 0.906 43.011 42.059 0.076 0.000 1.168 23 L HN 0.380 nan 8.230 nan 0.000 0.434 24 V N 4.182 123.971 119.914 -0.208 0.000 2.384 24 V HA 0.519 4.638 4.120 -0.001 0.000 0.287 24 V C -0.127 175.843 176.094 -0.208 0.000 1.020 24 V CA -0.426 61.701 62.300 -0.287 0.000 0.850 24 V CB 1.304 32.776 31.823 -0.585 0.000 0.987 24 V HN 0.851 nan 8.190 nan 0.000 0.436 25 S N 6.727 122.349 115.700 -0.129 0.000 2.399 25 S HA 0.315 4.785 4.470 -0.001 0.000 0.215 25 S C -1.831 172.718 174.600 -0.085 0.000 1.456 25 S CA -0.982 57.174 58.200 -0.073 0.000 1.199 25 S CB 1.436 64.603 63.200 -0.056 0.000 1.063 25 S HN 0.665 nan 8.310 nan 0.000 0.476 26 P HA -0.134 nan 4.420 nan 0.000 0.223 26 P C 0.425 177.505 177.300 -0.367 0.000 1.144 26 P CA 1.266 64.208 63.100 -0.263 0.000 0.783 26 P CB -0.016 31.477 31.700 -0.345 0.000 0.771 27 H N -2.070 116.979 119.070 -0.034 0.000 2.784 27 H HA 0.272 4.827 4.556 -0.001 0.000 0.273 27 H C 1.776 177.096 175.328 -0.013 0.000 1.112 27 H CA -0.360 55.673 56.048 -0.024 0.000 1.162 27 H CB 0.458 30.203 29.762 -0.028 0.000 1.586 27 H HN -0.018 nan 8.280 nan 0.000 0.548 28 R N 1.129 121.672 120.500 0.072 0.000 2.120 28 R HA 0.003 4.342 4.340 -0.001 0.000 0.234 28 R C 1.808 178.141 176.300 0.054 0.000 1.123 28 R CA 0.920 57.049 56.100 0.048 0.000 0.975 28 R CB -0.215 30.089 30.300 0.007 0.000 0.866 28 R HN 0.233 nan 8.270 nan 0.000 0.446 29 A N 0.630 123.475 122.820 0.042 0.000 2.235 29 A HA -0.045 4.274 4.320 -0.001 0.000 0.208 29 A C 1.674 179.300 177.584 0.070 0.000 1.172 29 A CA 0.636 52.700 52.037 0.044 0.000 0.786 29 A CB -0.111 18.899 19.000 0.017 0.000 0.804 29 A HN 0.191 nan 8.150 nan 0.000 0.479 30 K N 0.418 120.867 120.400 0.081 0.000 2.366 30 K HA -0.029 4.291 4.320 -0.001 0.000 0.198 30 K C 0.908 177.556 176.600 0.080 0.000 1.044 30 K CA 0.141 56.476 56.287 0.080 0.000 0.973 30 K CB -0.002 32.547 32.500 0.082 0.000 0.767 30 K HN 0.710 nan 8.250 nan 0.000 0.475 31 R N 2.504 123.057 120.500 0.088 0.000 2.734 31 R HA 0.095 4.435 4.340 -0.001 0.000 0.266 31 R C -2.421 173.955 176.300 0.127 0.000 1.044 31 R CA -1.407 54.748 56.100 0.092 0.000 1.128 31 R CB -0.698 29.658 30.300 0.094 0.000 1.010 31 R HN -0.177 nan 8.270 nan 0.000 0.461 32 P HA -0.091 nan 4.420 nan 0.000 0.269 32 P C -1.091 176.327 177.300 0.198 0.000 1.209 32 P CA -0.125 63.047 63.100 0.119 0.000 0.776 32 P CB 0.493 32.226 31.700 0.054 0.000 0.876 33 W N 4.007 125.315 121.300 0.014 0.000 2.336 33 W HA 0.254 4.914 4.660 -0.000 0.000 0.315 33 W C -0.742 175.782 176.519 0.010 0.000 1.016 33 W CA -0.561 56.794 57.345 0.017 0.000 1.318 33 W CB 1.497 30.977 29.460 0.034 0.000 1.247 33 W HN 0.440 nan 8.180 nan 0.000 0.414 34 Q N 3.830 123.253 119.800 -0.628 0.000 2.186 34 Q HA 0.198 4.538 4.340 -0.001 0.000 0.241 34 Q C 0.994 176.512 176.000 -0.803 0.000 0.849 34 Q CA -0.325 55.161 55.803 -0.528 0.000 1.053 34 Q CB 1.533 30.106 28.738 -0.274 0.000 1.146 34 Q HN 0.535 nan 8.270 nan 0.000 0.475 35 G N 0.734 108.486 108.800 -1.747 0.000 2.531 35 G HA2 0.552 4.512 3.960 -0.001 0.000 0.253 35 G HA3 0.552 4.512 3.960 -0.001 0.000 0.253 35 G C -0.221 174.537 174.900 -0.237 0.000 1.439 35 G CA -0.267 44.071 45.100 -1.270 0.000 1.056 35 G HN 0.331 nan 8.290 nan 0.000 0.555 36 A N -1.282 121.680 122.820 0.237 0.000 2.466 36 A HA 0.485 4.805 4.320 -0.001 0.000 0.238 36 A C 0.122 178.018 177.584 0.521 0.000 1.074 36 A CA 0.273 52.530 52.037 0.367 0.000 0.774 36 A CB 0.283 19.578 19.000 0.491 0.000 1.015 36 A HN 0.391 nan 8.150 nan 0.000 0.498 37 Q N 1.184 121.162 119.800 0.296 0.000 2.333 37 Q HA 0.277 4.616 4.340 -0.001 0.000 0.268 37 Q C -0.681 175.408 176.000 0.148 0.000 1.007 37 Q CA -0.541 55.398 55.803 0.226 0.000 0.810 37 Q CB 1.739 30.566 28.738 0.147 0.000 1.264 37 Q HN 0.772 nan 8.270 nan 0.000 0.452 38 E N 1.326 121.586 120.200 0.100 0.000 2.392 38 E HA 0.191 4.541 4.350 -0.001 0.000 0.259 38 E C -0.384 176.236 176.600 0.033 0.000 1.108 38 E CA 0.041 56.470 56.400 0.048 0.000 0.916 38 E CB 0.585 30.278 29.700 -0.011 0.000 0.989 38 E HN 0.297 nan 8.360 nan 0.000 0.432 39 T N 4.016 118.585 114.554 0.025 0.000 2.753 39 T HA 0.360 4.710 4.350 -0.001 0.000 0.297 39 T C -2.164 172.544 174.700 0.013 0.000 0.981 39 T CA -1.331 60.782 62.100 0.023 0.000 0.956 39 T CB 0.770 69.654 68.868 0.027 0.000 0.936 39 T HN 0.181 nan 8.240 nan 0.000 0.463 40 P HA 0.472 nan 4.420 nan 0.000 0.280 40 P C -0.427 176.894 177.300 0.035 0.000 1.244 40 P CA -0.697 62.419 63.100 0.026 0.000 0.784 40 P CB 0.475 32.198 31.700 0.038 0.000 0.913 41 A N 3.424 126.265 122.820 0.035 0.000 2.565 41 A HA 0.165 4.485 4.320 -0.001 0.000 0.237 41 A C 0.367 177.984 177.584 0.054 0.000 1.053 41 A CA -0.112 51.947 52.037 0.036 0.000 0.755 41 A CB -0.410 18.609 19.000 0.032 0.000 0.980 41 A HN 0.521 nan 8.150 nan 0.000 0.506 42 K N 2.580 123.006 120.400 0.043 0.000 2.414 42 K HA 0.154 4.473 4.320 -0.001 0.000 0.272 42 K C 0.671 177.305 176.600 0.057 0.000 0.993 42 K CA 0.154 56.471 56.287 0.049 0.000 0.964 42 K CB 0.317 32.840 32.500 0.039 0.000 0.925 42 K HN 0.680 nan 8.250 nan 0.000 0.487 43 Q N 0.373 120.213 119.800 0.068 0.000 2.163 43 Q HA 0.038 4.377 4.340 -0.001 0.000 0.198 43 Q C 0.025 176.048 176.000 0.038 0.000 0.954 43 Q CA 0.666 56.510 55.803 0.069 0.000 0.851 43 Q CB 0.185 28.986 28.738 0.104 0.000 0.928 43 Q HN 0.492 nan 8.270 nan 0.000 0.459 44 V N 1.978 121.914 119.914 0.037 0.000 2.348 44 V HA 0.377 4.496 4.120 -0.001 0.000 0.270 44 V C -0.094 176.019 176.094 0.032 0.000 1.037 44 V CA -0.208 62.109 62.300 0.028 0.000 0.872 44 V CB 0.486 32.325 31.823 0.026 0.000 1.002 44 V HN 0.088 nan 8.190 nan 0.000 0.464 45 L N 6.170 127.414 121.223 0.034 0.000 2.370 45 L HA 0.650 4.990 4.340 -0.001 0.000 0.266 45 L C -2.235 174.680 176.870 0.074 0.000 1.002 45 L CA -1.814 53.065 54.840 0.065 0.000 0.818 45 L CB 3.071 45.167 42.059 0.061 0.000 1.325 45 L HN 0.439 nan 8.230 nan 0.000 0.418 46 P HA 0.178 nan 4.420 nan 0.000 0.274 46 P C -0.034 177.322 177.300 0.093 0.000 1.246 46 P CA -0.457 62.678 63.100 0.057 0.000 0.795 46 P CB 1.022 32.725 31.700 0.004 0.000 1.006 47 A N 0.110 122.976 122.820 0.076 0.000 2.119 47 A HA -0.033 4.287 4.320 -0.001 0.000 0.216 47 A C 0.897 178.575 177.584 0.156 0.000 1.152 47 A CA 1.099 53.194 52.037 0.097 0.000 0.708 47 A CB -0.685 18.353 19.000 0.063 0.000 0.805 47 A HN 0.710 nan 8.150 nan 0.000 0.460 48 H N -0.364 118.705 119.070 -0.001 0.000 2.856 48 H HA 0.391 4.947 4.556 -0.001 0.000 0.355 48 H C -2.293 172.945 175.328 -0.151 0.000 1.079 48 H CA -0.558 55.464 56.048 -0.043 0.000 1.240 48 H CB 1.748 31.483 29.762 -0.044 0.000 1.701 48 H HN 0.163 nan 8.280 nan 0.000 0.527 49 D N 6.678 126.569 120.400 -0.847 0.000 2.440 49 D HA 0.204 4.844 4.640 -0.001 0.000 0.239 49 D C -1.804 174.104 176.300 -0.653 0.000 1.084 49 D CA -2.436 51.155 54.000 -0.682 0.000 0.843 49 D CB 2.270 42.533 40.800 -0.895 0.000 1.097 49 D HN 0.286 nan 8.370 nan 0.000 0.531 50 P HA -0.074 nan 4.420 nan 0.000 0.222 50 P C 0.121 177.345 177.300 -0.127 0.000 1.142 50 P CA 0.982 64.020 63.100 -0.104 0.000 0.788 50 P CB 0.500 32.196 31.700 -0.006 0.000 0.767 51 D N -1.970 118.308 120.400 -0.204 0.000 2.433 51 D HA 0.034 4.673 4.640 -0.001 0.000 0.211 51 D C 0.183 176.284 176.300 -0.332 0.000 1.114 51 D CA -0.113 53.762 54.000 -0.208 0.000 0.837 51 D CB -0.116 40.566 40.800 -0.197 0.000 0.984 51 D HN 0.135 nan 8.370 nan 0.000 0.505 52 C N 1.443 120.558 119.300 -0.307 0.000 2.566 52 C HA 0.121 4.581 4.460 -0.001 0.000 0.393 52 C C 1.750 176.671 174.990 -0.116 0.000 1.309 52 C CA -0.431 58.443 59.018 -0.242 0.000 1.801 52 C CB -1.384 26.272 27.740 -0.141 0.000 2.493 52 C HN 0.122 nan 8.230 nan 0.000 0.575 53 F N 3.790 123.767 119.950 0.045 0.000 2.365 53 F HA 0.020 4.547 4.527 -0.001 0.000 0.300 53 F C 1.833 177.648 175.800 0.026 0.000 1.090 53 F CA 0.978 59.002 58.000 0.040 0.000 1.408 53 F CB -0.455 38.594 39.000 0.082 0.000 1.060 53 F HN 0.574 nan 8.300 nan 0.000 0.534 54 L N -1.839 119.483 121.223 0.165 0.000 2.616 54 L HA 0.105 4.445 4.340 -0.001 0.000 0.229 54 L C 0.593 177.372 176.870 -0.152 0.000 1.110 54 L CA -0.077 54.776 54.840 0.021 0.000 0.884 54 L CB -0.272 41.743 42.059 -0.072 0.000 1.115 54 L HN 0.014 nan 8.230 nan 0.000 0.481 55 C N 1.638 120.922 119.300 -0.027 0.000 2.652 55 C HA 0.419 4.879 4.460 -0.001 0.000 0.412 55 C C 1.331 176.401 174.990 0.134 0.000 1.294 55 C CA -0.970 58.084 59.018 0.061 0.000 2.127 55 C CB 0.705 28.341 27.740 -0.173 0.000 2.691 55 C HN 0.481 nan 8.230 nan 0.000 0.615 56 A N 2.822 125.678 122.820 0.060 0.000 2.540 56 A HA 0.442 4.762 4.320 -0.001 0.000 0.239 56 A C 1.412 179.001 177.584 0.008 0.000 1.061 56 A CA 0.729 52.661 52.037 -0.176 0.000 0.758 56 A CB -0.518 18.072 19.000 -0.683 0.000 0.991 56 A HN 2.288 nan 8.150 nan 0.000 0.502 57 G N 1.973 110.746 108.800 -0.046 0.000 2.189 57 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.267 57 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.267 57 G C 0.168 175.084 174.900 0.026 0.000 0.975 57 G CA 0.465 45.547 45.100 -0.029 0.000 0.644 57 G HN 0.862 nan 8.290 nan 0.000 0.537 58 N N -0.283 118.453 118.700 0.060 0.000 2.508 58 N HA 0.516 5.256 4.740 -0.001 0.000 0.285 58 N C 0.295 175.834 175.510 0.048 0.000 1.144 58 N CA -0.357 52.735 53.050 0.069 0.000 0.978 58 N CB 1.715 40.248 38.487 0.075 0.000 1.180 58 N HN 0.084 nan 8.380 nan 0.000 0.484 59 V N 2.398 122.355 119.914 0.072 0.000 2.488 59 V HA 0.222 4.342 4.120 -0.001 0.000 0.277 59 V C 1.251 177.414 176.094 0.114 0.000 1.046 59 V CA -0.480 61.854 62.300 0.056 0.000 0.986 59 V CB 0.333 32.190 31.823 0.056 0.000 0.989 59 V HN 0.439 nan 8.190 nan 0.000 0.475 60 R N 2.453 122.951 120.500 -0.004 0.000 2.747 60 R HA 0.197 4.537 4.340 -0.001 0.000 0.278 60 R C 1.385 177.491 176.300 -0.323 0.000 1.153 60 R CA -0.388 55.645 56.100 -0.113 0.000 1.206 60 R CB 0.484 30.677 30.300 -0.180 0.000 1.161 60 R HN 0.508 nan 8.270 nan 0.000 0.589 61 V N 0.915 120.371 119.914 -0.763 0.000 2.392 61 V HA -0.236 3.883 4.120 -0.001 0.000 0.249 61 V C 2.122 178.069 176.094 -0.246 0.000 1.059 61 V CA 2.708 64.590 62.300 -0.697 0.000 1.051 61 V CB -0.532 30.865 31.823 -0.710 0.000 0.658 61 V HN 1.020 nan 8.190 nan 0.000 0.455 62 T N -2.916 111.517 114.554 -0.202 0.000 3.148 62 T HA 0.273 4.622 4.350 -0.001 0.000 0.253 62 T C 1.507 176.144 174.700 -0.104 0.000 1.134 62 T CA 0.901 62.912 62.100 -0.149 0.000 1.051 62 T CB 0.277 69.034 68.868 -0.185 0.000 0.959 62 T HN 1.231 nan 8.240 nan 0.000 0.525 63 G N 1.162 109.905 108.800 -0.095 0.000 2.176 63 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.253 63 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.253 63 G C -0.242 174.625 174.900 -0.054 0.000 0.979 63 G CA -0.013 45.055 45.100 -0.053 0.000 0.641 63 G HN 0.596 nan 8.290 nan 0.000 0.530 64 D N 0.552 120.905 120.400 -0.079 0.000 2.362 64 D HA 0.365 5.005 4.640 -0.001 0.000 0.242 64 D C 0.361 176.619 176.300 -0.070 0.000 1.132 64 D CA 0.346 54.303 54.000 -0.072 0.000 0.907 64 D CB 1.144 41.892 40.800 -0.086 0.000 1.195 64 D HN 0.309 nan 8.370 nan 0.000 0.429 65 K N 1.496 121.863 120.400 -0.055 0.000 2.206 65 K HA 0.170 4.490 4.320 -0.001 0.000 0.264 65 K C -0.523 176.031 176.600 -0.078 0.000 0.967 65 K CA -0.707 55.548 56.287 -0.053 0.000 0.844 65 K CB 0.858 33.338 32.500 -0.034 0.000 1.099 65 K HN 0.222 nan 8.250 nan 0.000 0.441 66 N N 4.648 123.286 118.700 -0.103 0.000 2.530 66 N HA 0.237 4.976 4.740 -0.001 0.000 0.273 66 N C -2.385 173.026 175.510 -0.165 0.000 1.173 66 N CA -1.399 51.536 53.050 -0.191 0.000 0.967 66 N CB 0.804 39.204 38.487 -0.145 0.000 1.109 66 N HN 0.440 nan 8.380 nan 0.000 0.453 67 P HA 0.068 nan 4.420 nan 0.000 0.277 67 P C -0.333 176.902 177.300 -0.108 0.000 1.271 67 P CA -0.303 62.720 63.100 -0.129 0.000 0.795 67 P CB 0.743 32.381 31.700 -0.103 0.000 1.101 68 D N 0.280 120.622 120.400 -0.098 0.000 2.845 68 D HA 0.068 4.708 4.640 -0.001 0.000 0.235 68 D C -0.024 176.196 176.300 -0.133 0.000 1.158 68 D CA -0.397 53.509 54.000 -0.157 0.000 0.990 68 D CB -1.366 39.364 40.800 -0.117 0.000 1.094 68 D HN 0.189 nan 8.370 nan 0.000 0.486 69 Y N -0.485 119.732 120.300 -0.139 0.000 2.330 69 Y HA 0.425 4.975 4.550 -0.001 0.000 0.341 69 Y C 0.554 176.452 175.900 -0.002 0.000 1.278 69 Y CA -0.893 57.163 58.100 -0.073 0.000 1.453 69 Y CB 0.123 38.517 38.460 -0.110 0.000 1.342 69 Y HN 0.008 nan 8.280 nan 0.000 0.590 70 T N -0.975 113.736 114.554 0.262 0.000 2.907 70 T HA 0.686 5.036 4.350 -0.001 0.000 0.292 70 T C 0.337 175.200 174.700 0.271 0.000 1.043 70 T CA -0.305 61.901 62.100 0.175 0.000 1.003 70 T CB 1.096 70.012 68.868 0.080 0.000 1.084 70 T HN 1.898 nan 8.240 nan 0.000 0.483 71 G N 2.122 111.051 108.800 0.216 0.000 2.575 71 G HA2 -0.100 3.859 3.960 -0.001 0.000 0.267 71 G HA3 -0.100 3.859 3.960 -0.001 0.000 0.267 71 G C 0.261 175.328 174.900 0.279 0.000 1.264 71 G CA 0.223 45.435 45.100 0.187 0.000 0.935 71 G HN 2.056 nan 8.290 nan 0.000 0.568 72 T N -2.328 112.329 114.554 0.172 0.000 2.802 72 T HA 0.462 4.811 4.350 -0.001 0.000 0.305 72 T C -0.371 174.381 174.700 0.086 0.000 1.053 72 T CA 0.963 63.146 62.100 0.139 0.000 1.058 72 T CB 1.686 70.587 68.868 0.055 0.000 0.988 72 T HN 1.833 nan 8.240 nan 0.000 0.539 73 Y N 0.575 120.733 120.300 -0.237 0.000 2.362 73 Y HA 0.540 5.089 4.550 -0.001 0.000 0.326 73 Y C -1.630 174.172 175.900 -0.164 0.000 1.083 73 Y CA -1.385 56.475 58.100 -0.401 0.000 1.073 73 Y CB 1.372 39.066 38.460 -1.277 0.000 1.211 73 Y HN 0.708 nan 8.280 nan 0.000 0.433 74 V N 7.804 127.318 119.914 -0.667 0.000 2.555 74 V HA 0.654 4.774 4.120 -0.001 0.000 0.302 74 V C -0.896 174.839 176.094 -0.598 0.000 1.038 74 V CA -0.737 61.240 62.300 -0.538 0.000 0.887 74 V CB 1.427 33.076 31.823 -0.290 0.000 0.991 74 V HN 0.611 nan 8.190 nan 0.000 0.434 75 F N 0.206 119.830 119.950 -0.544 0.000 2.645 75 F HA 0.710 5.237 4.527 -0.001 0.000 0.310 75 F C -0.161 175.523 175.800 -0.195 0.000 1.102 75 F CA -1.037 56.736 58.000 -0.377 0.000 0.952 75 F CB 1.089 39.890 39.000 -0.331 0.000 1.326 75 F HN 0.269 nan 8.300 nan 0.000 0.456 76 T N 2.215 116.791 114.554 0.038 0.000 2.870 76 T HA 0.062 4.411 4.350 -0.001 0.000 0.300 76 T C 0.113 174.823 174.700 0.017 0.000 0.989 76 T CA -0.146 61.931 62.100 -0.039 0.000 1.139 76 T CB -0.074 68.785 68.868 -0.015 0.000 0.920 76 T HN 0.629 nan 8.240 nan 0.000 0.537 77 N N 2.647 121.287 118.700 -0.101 0.000 2.357 77 N HA -0.078 4.662 4.740 -0.001 0.000 0.257 77 N C 0.749 176.271 175.510 0.019 0.000 1.250 77 N CA 0.068 53.104 53.050 -0.023 0.000 0.862 77 N CB 0.645 39.106 38.487 -0.043 0.000 1.066 77 N HN 0.513 nan 8.380 nan 0.000 0.468 78 D N 2.319 122.765 120.400 0.076 0.000 2.350 78 D HA -0.109 4.531 4.640 -0.001 0.000 0.216 78 D C -0.198 175.778 176.300 -0.540 0.000 0.968 78 D CA 1.208 55.087 54.000 -0.203 0.000 0.894 78 D CB 0.086 40.754 40.800 -0.219 0.000 0.909 78 D HN 0.446 nan 8.370 nan 0.000 0.520 79 F N 0.199 120.140 119.950 -0.015 0.000 2.708 79 F HA 0.388 4.914 4.527 -0.001 0.000 0.344 79 F C 0.210 175.957 175.800 -0.089 0.000 1.447 79 F CA -0.993 56.984 58.000 -0.037 0.000 1.140 79 F CB 0.514 39.508 39.000 -0.009 0.000 1.657 79 F HN -0.268 nan 8.300 nan 0.000 0.598 80 A N 0.511 123.302 122.820 -0.049 0.000 2.483 80 A HA 0.519 4.838 4.320 -0.001 0.000 0.238 80 A C 1.326 178.763 177.584 -0.245 0.000 1.070 80 A CA 0.549 52.475 52.037 -0.185 0.000 0.770 80 A CB 0.465 19.346 19.000 -0.198 0.000 1.008 80 A HN 0.762 nan 8.150 nan 0.000 0.497 81 A N 1.615 124.123 122.820 -0.519 0.000 2.169 81 A HA 0.472 4.792 4.320 -0.001 0.000 0.212 81 A C 0.384 177.782 177.584 -0.309 0.000 1.153 81 A CA 0.744 52.495 52.037 -0.477 0.000 0.756 81 A CB -0.318 18.096 19.000 -0.977 0.000 0.813 81 A HN 0.680 nan 8.150 nan 0.000 0.471 82 L N -0.948 120.092 121.223 -0.305 0.000 2.415 82 L HA 0.623 4.963 4.340 -0.001 0.000 0.256 82 L C -0.554 176.234 176.870 -0.136 0.000 1.010 82 L CA -0.306 54.438 54.840 -0.159 0.000 0.826 82 L CB 1.972 43.956 42.059 -0.124 0.000 1.405 82 L HN 0.075 nan 8.230 nan 0.000 0.410 83 M N -0.171 119.393 119.600 -0.061 0.000 2.619 83 M HA 0.370 4.850 4.480 -0.001 0.000 0.297 83 M C 0.818 177.134 176.300 0.026 0.000 1.229 83 M CA -0.582 54.699 55.300 -0.032 0.000 0.860 83 M CB 1.883 34.470 32.600 -0.021 0.000 1.741 83 M HN 0.717 nan 8.290 nan 0.000 0.462 84 S N -0.050 115.687 115.700 0.061 0.000 2.428 84 S HA -0.104 4.366 4.470 -0.001 0.000 0.230 84 S C 0.596 175.258 174.600 0.103 0.000 1.014 84 S CA 1.415 59.701 58.200 0.143 0.000 0.957 84 S CB -0.435 62.849 63.200 0.140 0.000 0.784 84 S HN 0.764 nan 8.310 nan 0.000 0.499 85 D N 0.799 121.233 120.400 0.057 0.000 2.559 85 D HA 0.178 4.818 4.640 -0.001 0.000 0.234 85 D C -0.374 175.946 176.300 0.032 0.000 1.226 85 D CA -0.326 53.698 54.000 0.040 0.000 0.830 85 D CB -0.662 40.151 40.800 0.021 0.000 1.028 85 D HN 0.108 nan 8.370 nan 0.000 0.492 86 T N 2.684 117.261 114.554 0.038 0.000 2.928 86 T HA 0.226 4.576 4.350 -0.001 0.000 0.305 86 T C -2.248 172.468 174.700 0.027 0.000 1.035 86 T CA -0.716 61.400 62.100 0.027 0.000 1.145 86 T CB 0.802 69.686 68.868 0.028 0.000 0.963 86 T HN 0.111 nan 8.240 nan 0.000 0.545 87 P HA 0.172 nan 4.420 nan 0.000 0.268 87 P C -0.265 177.043 177.300 0.014 0.000 1.205 87 P CA -0.406 62.702 63.100 0.014 0.000 0.771 87 P CB 0.371 32.075 31.700 0.006 0.000 0.858 88 D N 0.349 120.758 120.400 0.014 0.000 2.449 88 D HA 0.235 4.874 4.640 -0.001 0.000 0.236 88 D C 0.603 176.901 176.300 -0.002 0.000 1.149 88 D CA 0.463 54.469 54.000 0.011 0.000 0.878 88 D CB 0.334 41.139 40.800 0.009 0.000 1.198 88 D HN 0.344 nan 8.370 nan 0.000 0.446 89 A N 2.962 125.775 122.820 -0.011 0.000 2.272 89 A HA 0.551 4.871 4.320 -0.001 0.000 0.275 89 A C -2.231 175.336 177.584 -0.027 0.000 1.096 89 A CA -1.066 50.958 52.037 -0.022 0.000 0.822 89 A CB 0.063 19.042 19.000 -0.035 0.000 1.088 89 A HN 0.412 nan 8.150 nan 0.000 0.495 90 P HA 0.358 nan 4.420 nan 0.000 0.286 90 P C -1.115 176.152 177.300 -0.054 0.000 1.321 90 P CA -0.026 63.052 63.100 -0.036 0.000 0.790 90 P CB 0.517 32.200 31.700 -0.029 0.000 0.897 91 E N 1.523 121.680 120.200 -0.071 0.000 2.227 91 E HA 0.458 4.808 4.350 -0.001 0.000 0.282 91 E C 0.207 176.709 176.600 -0.164 0.000 1.015 91 E CA -0.460 55.873 56.400 -0.112 0.000 0.823 91 E CB 0.910 30.544 29.700 -0.111 0.000 1.081 91 E HN 0.426 nan 8.360 nan 0.000 0.396 92 S N 1.524 117.115 115.700 -0.182 0.000 2.740 92 S HA 0.400 4.870 4.470 -0.001 0.000 0.300 92 S C -0.098 174.336 174.600 -0.278 0.000 1.147 92 S CA -0.918 57.162 58.200 -0.201 0.000 0.871 92 S CB 0.947 64.102 63.200 -0.075 0.000 1.173 92 S HN 0.573 nan 8.310 nan 0.000 0.510 93 H N 0.193 119.261 119.070 -0.003 0.000 2.486 93 H HA 0.401 4.957 4.556 -0.001 0.000 0.284 93 H C -0.672 174.654 175.328 -0.004 0.000 1.103 93 H CA -0.442 55.604 56.048 -0.003 0.000 1.089 93 H CB -0.424 29.338 29.762 -0.000 0.000 1.603 93 H HN 0.722 nan 8.280 nan 0.000 0.557 94 D N 2.271 122.718 120.400 0.078 0.000 2.458 94 D HA -0.018 4.621 4.640 -0.001 0.000 0.243 94 D C -1.197 175.129 176.300 0.043 0.000 1.146 94 D CA -1.065 52.965 54.000 0.050 0.000 0.877 94 D CB 1.510 42.323 40.800 0.021 0.000 1.176 94 D HN 0.107 nan 8.370 nan 0.000 0.461 95 P HA 0.007 nan 4.420 nan 0.000 0.241 95 P C 0.679 177.987 177.300 0.013 0.000 1.191 95 P CA 0.687 63.801 63.100 0.023 0.000 0.771 95 P CB 0.388 32.098 31.700 0.017 0.000 0.929 96 L N -2.469 118.761 121.223 0.010 0.000 2.694 96 L HA 0.338 4.678 4.340 -0.001 0.000 0.228 96 L C 1.019 177.889 176.870 0.001 0.000 1.048 96 L CA 0.359 55.202 54.840 0.004 0.000 0.887 96 L CB 0.181 42.242 42.059 0.003 0.000 1.265 96 L HN -0.176 nan 8.230 nan 0.000 0.492 97 M N 1.366 120.967 119.600 0.001 0.000 2.007 97 M HA 0.341 4.821 4.480 -0.001 0.000 0.285 97 M C -0.792 175.503 176.300 -0.009 0.000 0.893 97 M CA -0.094 55.203 55.300 -0.005 0.000 0.925 97 M CB 1.751 34.348 32.600 -0.005 0.000 1.568 97 M HN 0.064 nan 8.290 nan 0.000 0.414 98 R N 1.478 121.969 120.500 -0.014 0.000 2.774 98 R HA 0.941 5.281 4.340 -0.001 0.000 0.272 98 R C -1.151 175.128 176.300 -0.035 0.000 1.000 98 R CA -0.835 55.251 56.100 -0.024 0.000 0.906 98 R CB 1.618 31.905 30.300 -0.022 0.000 1.227 98 R HN 0.721 nan 8.270 nan 0.000 0.468 99 C N -0.449 118.824 119.300 -0.046 0.000 3.044 99 C HA 0.725 5.184 4.460 -0.001 0.000 0.315 99 C C -0.797 174.151 174.990 -0.071 0.000 1.320 99 C CA -0.635 58.348 59.018 -0.058 0.000 1.582 99 C CB 1.848 29.559 27.740 -0.050 0.000 2.039 99 C HN 0.950 nan 8.230 nan 0.000 0.466 100 Q N 0.618 120.363 119.800 -0.091 0.000 2.495 100 Q HA 0.540 4.880 4.340 -0.001 0.000 0.287 100 Q C -0.634 175.304 176.000 -0.103 0.000 1.078 100 Q CA -0.455 55.289 55.803 -0.098 0.000 0.793 100 Q CB 2.639 31.303 28.738 -0.123 0.000 1.459 100 Q HN 0.877 nan 8.270 nan 0.000 0.422 101 S N 0.405 116.064 115.700 -0.068 0.000 2.593 101 S HA 0.542 5.012 4.470 -0.001 0.000 0.269 101 S C -0.659 173.908 174.600 -0.055 0.000 1.334 101 S CA -0.458 57.721 58.200 -0.034 0.000 1.015 101 S CB 0.822 64.033 63.200 0.019 0.000 0.912 101 S HN 0.580 nan 8.310 nan 0.000 0.541 102 A N 2.658 125.484 122.820 0.009 0.000 2.530 102 A HA 0.628 4.947 4.320 -0.001 0.000 0.279 102 A C -0.366 177.328 177.584 0.182 0.000 1.109 102 A CA -0.746 51.346 52.037 0.091 0.000 0.763 102 A CB 0.873 19.849 19.000 -0.040 0.000 1.257 102 A HN 0.742 nan 8.150 nan 0.000 0.424 103 R N 0.704 121.369 120.500 0.276 0.000 2.854 103 R HA 0.876 5.216 4.340 -0.001 0.000 0.271 103 R C 0.416 176.778 176.300 0.103 0.000 0.996 103 R CA 0.128 56.341 56.100 0.189 0.000 0.961 103 R CB 2.416 32.847 30.300 0.218 0.000 1.182 103 R HN 1.345 nan 8.270 nan 0.000 0.479 104 G N -0.456 108.303 108.800 -0.068 0.000 2.398 104 G HA2 0.234 4.194 3.960 -0.001 0.000 0.251 104 G HA3 0.234 4.194 3.960 -0.001 0.000 0.251 104 G C -1.327 173.342 174.900 -0.385 0.000 1.277 104 G CA -0.060 44.700 45.100 -0.567 0.000 0.927 104 G HN 0.605 nan 8.290 nan 0.000 0.477 105 T N -1.356 112.944 114.554 -0.422 0.000 2.739 105 T HA 0.687 5.037 4.350 -0.001 0.000 0.303 105 T C -1.570 172.964 174.700 -0.277 0.000 1.389 105 T CA 0.385 62.328 62.100 -0.263 0.000 1.001 105 T CB 1.430 70.214 68.868 -0.140 0.000 1.436 105 T HN 1.242 nan 8.240 nan 0.000 0.500 106 S N 1.156 116.692 115.700 -0.272 0.000 2.614 106 S HA 0.682 5.152 4.470 -0.001 0.000 0.288 106 S C -0.960 173.551 174.600 -0.147 0.000 1.137 106 S CA -0.845 57.182 58.200 -0.287 0.000 0.992 106 S CB 1.403 64.216 63.200 -0.646 0.000 1.026 106 S HN 0.640 nan 8.310 nan 0.000 0.486 107 R N 1.107 121.562 120.500 -0.075 0.000 2.803 107 R HA 0.763 5.103 4.340 -0.001 0.000 0.276 107 R C -1.279 174.848 176.300 -0.289 0.000 0.978 107 R CA -0.922 55.058 56.100 -0.200 0.000 0.939 107 R CB 1.637 31.824 30.300 -0.189 0.000 1.179 107 R HN 0.364 nan 8.270 nan 0.000 0.472 108 V N 3.116 122.669 119.914 -0.601 0.000 2.483 108 V HA 0.441 4.561 4.120 -0.001 0.000 0.295 108 V C -0.269 175.443 176.094 -0.637 0.000 1.035 108 V CA -0.716 61.166 62.300 -0.696 0.000 0.896 108 V CB 1.786 32.900 31.823 -1.181 0.000 0.986 108 V HN 0.633 nan 8.190 nan 0.000 0.447 109 I N 4.627 124.965 120.570 -0.387 0.000 2.411 109 I HA 0.437 4.606 4.170 -0.001 0.000 0.284 109 I C -0.452 175.515 176.117 -0.249 0.000 1.012 109 I CA -0.164 60.986 61.300 -0.249 0.000 1.119 109 I CB 0.654 38.621 38.000 -0.055 0.000 1.261 109 I HN 0.613 nan 8.210 nan 0.000 0.448 110 C N 7.652 126.875 119.300 -0.130 0.000 2.482 110 C HA 0.219 4.679 4.460 -0.001 0.000 0.378 110 C C 1.508 176.575 174.990 0.129 0.000 1.284 110 C CA -0.509 58.502 59.018 -0.012 0.000 1.826 110 C CB -0.211 27.569 27.740 0.067 0.000 2.473 110 C HN 0.788 nan 8.230 nan 0.000 0.562 111 F N 2.185 122.247 119.950 0.187 0.000 2.134 111 F HA -0.019 4.507 4.527 -0.000 0.000 0.299 111 F C 1.707 177.595 175.800 0.147 0.000 1.097 111 F CA 1.472 59.541 58.000 0.115 0.000 1.264 111 F CB -0.619 38.438 39.000 0.094 0.000 1.001 111 F HN 0.711 nan 8.300 nan 0.000 0.479 112 S N -2.245 113.730 115.700 0.457 0.000 2.636 112 S HA 0.389 4.859 4.470 -0.001 0.000 0.266 112 S C -2.624 172.321 174.600 0.574 0.000 1.147 112 S CA -0.927 57.524 58.200 0.419 0.000 0.815 112 S CB 1.521 64.869 63.200 0.247 0.000 1.119 112 S HN -0.235 nan 8.310 nan 0.000 0.470 113 P HA 0.142 nan 4.420 nan 0.000 0.233 113 P C -0.271 177.178 177.300 0.248 0.000 1.167 113 P CA 0.692 63.924 63.100 0.220 0.000 0.770 113 P CB -0.314 31.280 31.700 -0.176 0.000 0.837 114 D N -0.403 120.103 120.400 0.177 0.000 2.374 114 D HA -0.027 4.613 4.640 -0.001 0.000 0.240 114 D C 1.029 177.292 176.300 -0.062 0.000 1.229 114 D CA -0.155 53.894 54.000 0.080 0.000 0.895 114 D CB 0.026 40.853 40.800 0.045 0.000 1.046 114 D HN 0.104 nan 8.370 nan 0.000 0.498 115 H N 1.910 120.862 119.070 -0.196 0.000 2.518 115 H HA -0.109 4.446 4.556 -0.000 0.000 0.289 115 H C 1.433 176.605 175.328 -0.261 0.000 1.051 115 H CA 1.966 57.751 56.048 -0.438 0.000 1.280 115 H CB 0.564 30.232 29.762 -0.158 0.000 1.380 115 H HN 0.270 nan 8.280 nan 0.000 0.566 116 S N -1.325 114.307 115.700 -0.114 0.000 2.578 116 S HA 0.206 4.676 4.470 -0.001 0.000 0.231 116 S C 0.216 174.758 174.600 -0.096 0.000 0.994 116 S CA -0.708 57.429 58.200 -0.106 0.000 0.956 116 S CB 0.362 63.551 63.200 -0.017 0.000 0.870 116 S HN 0.135 nan 8.310 nan 0.000 0.494 117 K N 3.780 124.128 120.400 -0.088 0.000 2.347 117 K HA 0.269 4.588 4.320 -0.001 0.000 0.262 117 K C 0.078 176.663 176.600 -0.025 0.000 1.052 117 K CA -0.114 56.135 56.287 -0.064 0.000 0.946 117 K CB 1.419 33.893 32.500 -0.042 0.000 1.220 117 K HN 0.533 nan 8.250 nan 0.000 0.450 118 T N -0.652 113.882 114.554 -0.033 0.000 2.726 118 T HA 0.163 4.512 4.350 -0.001 0.000 0.294 118 T C 1.871 176.585 174.700 0.024 0.000 1.013 118 T CA -0.674 61.452 62.100 0.043 0.000 0.996 118 T CB 0.597 69.492 68.868 0.045 0.000 1.016 118 T HN 0.399 nan 8.240 nan 0.000 0.529 119 L N 1.024 122.286 121.223 0.064 0.000 1.991 119 L HA -0.082 4.257 4.340 -0.001 0.000 0.221 119 L C -0.081 176.772 176.870 -0.028 0.000 1.079 119 L CA 1.844 56.674 54.840 -0.016 0.000 0.778 119 L CB -1.956 40.121 42.059 0.030 0.000 0.893 119 L HN 0.619 nan 8.230 nan 0.000 0.437 120 P HA -0.158 nan 4.420 nan 0.000 0.225 120 P C 0.974 178.173 177.300 -0.167 0.000 1.148 120 P CA 1.372 64.457 63.100 -0.026 0.000 0.779 120 P CB -0.025 31.736 31.700 0.102 0.000 0.780 121 E N -0.892 119.171 120.200 -0.230 0.000 2.442 121 E HA 0.104 4.454 4.350 -0.001 0.000 0.195 121 E C 0.731 177.247 176.600 -0.140 0.000 1.030 121 E CA -0.124 56.114 56.400 -0.270 0.000 0.869 121 E CB -0.013 29.525 29.700 -0.271 0.000 0.857 121 E HN 0.310 nan 8.360 nan 0.000 0.505 122 L N 1.188 122.351 121.223 -0.099 0.000 2.379 122 L HA 0.177 4.517 4.340 -0.001 0.000 0.269 122 L C 0.717 177.548 176.870 -0.065 0.000 1.084 122 L CA -0.708 54.091 54.840 -0.070 0.000 0.802 122 L CB 1.273 43.290 42.059 -0.070 0.000 1.175 122 L HN 0.009 nan 8.230 nan 0.000 0.448 123 S N 0.689 116.359 115.700 -0.051 0.000 2.593 123 S HA 0.123 4.593 4.470 -0.001 0.000 0.269 123 S C 1.045 175.615 174.600 -0.051 0.000 1.334 123 S CA -0.823 57.350 58.200 -0.044 0.000 1.015 123 S CB 1.458 64.639 63.200 -0.032 0.000 0.912 123 S HN 0.351 nan 8.310 nan 0.000 0.541 124 V N 2.624 122.512 119.914 -0.043 0.000 2.469 124 V HA -0.172 3.948 4.120 -0.001 0.000 0.251 124 V C 2.905 178.969 176.094 -0.049 0.000 1.064 124 V CA 2.318 64.591 62.300 -0.045 0.000 1.066 124 V CB -1.806 30.000 31.823 -0.027 0.000 0.667 124 V HN 1.003 nan 8.190 nan 0.000 0.461 125 A N 0.074 122.871 122.820 -0.038 0.000 1.858 125 A HA -0.145 4.174 4.320 -0.001 0.000 0.216 125 A C 2.464 180.017 177.584 -0.051 0.000 1.190 125 A CA 2.193 54.208 52.037 -0.036 0.000 0.617 125 A CB -0.909 18.076 19.000 -0.024 0.000 0.827 125 A HN 0.571 nan 8.150 nan 0.000 0.443 126 A N -0.329 122.461 122.820 -0.050 0.000 1.902 126 A HA -0.070 4.250 4.320 -0.001 0.000 0.217 126 A C 2.177 179.695 177.584 -0.110 0.000 1.181 126 A CA 1.579 53.583 52.037 -0.056 0.000 0.623 126 A CB -0.683 18.295 19.000 -0.037 0.000 0.818 126 A HN 0.483 nan 8.150 nan 0.000 0.443 127 L N -0.660 120.486 121.223 -0.127 0.000 2.131 127 L HA -0.159 4.181 4.340 -0.001 0.000 0.210 127 L C 2.713 179.450 176.870 -0.222 0.000 1.092 127 L CA 1.647 56.370 54.840 -0.196 0.000 0.759 127 L CB -0.856 41.113 42.059 -0.149 0.000 0.903 127 L HN 0.357 nan 8.230 nan 0.000 0.435 128 T N -0.992 113.476 114.554 -0.144 0.000 2.788 128 T HA -0.181 4.169 4.350 -0.001 0.000 0.268 128 T C 1.747 176.353 174.700 -0.157 0.000 1.044 128 T CA 1.125 63.148 62.100 -0.127 0.000 1.139 128 T CB -0.121 68.706 68.868 -0.069 0.000 0.867 128 T HN 0.368 nan 8.240 nan 0.000 0.454 129 E N 0.497 120.615 120.200 -0.138 0.000 2.085 129 E HA -0.094 4.256 4.350 -0.001 0.000 0.194 129 E C 2.172 178.640 176.600 -0.220 0.000 0.994 129 E CA 0.947 57.271 56.400 -0.127 0.000 0.801 129 E CB -0.264 29.394 29.700 -0.070 0.000 0.743 129 E HN 0.509 nan 8.360 nan 0.000 0.453 130 I N 0.544 120.911 120.570 -0.339 0.000 2.226 130 I HA -0.250 3.919 4.170 -0.001 0.000 0.245 130 I C 2.369 177.934 176.117 -0.920 0.000 1.100 130 I CA 0.716 61.647 61.300 -0.615 0.000 1.374 130 I CB -0.223 37.325 38.000 -0.753 0.000 1.057 130 I HN -0.015 nan 8.210 nan 0.000 0.413 131 V N 0.893 120.383 119.914 -0.706 0.000 2.343 131 V HA -0.290 3.830 4.120 -0.001 0.000 0.247 131 V C 2.454 178.419 176.094 -0.215 0.000 1.051 131 V CA 1.790 63.820 62.300 -0.450 0.000 1.036 131 V CB -0.728 30.982 31.823 -0.189 0.000 0.654 131 V HN 0.381 nan 8.190 nan 0.000 0.451 132 K N -0.173 120.116 120.400 -0.184 0.000 2.032 132 K HA -0.183 4.137 4.320 -0.001 0.000 0.209 132 K C 2.263 178.815 176.600 -0.080 0.000 1.048 132 K CA 2.011 58.239 56.287 -0.099 0.000 0.927 132 K CB -0.500 31.950 32.500 -0.083 0.000 0.712 132 K HN 0.490 nan 8.250 nan 0.000 0.441 133 T N 0.281 114.757 114.554 -0.129 0.000 2.708 133 T HA -0.161 4.188 4.350 -0.001 0.000 0.266 133 T C 1.415 176.131 174.700 0.027 0.000 1.037 133 T CA 1.150 63.205 62.100 -0.075 0.000 1.146 133 T CB -0.207 68.600 68.868 -0.101 0.000 0.865 133 T HN 0.318 nan 8.240 nan 0.000 0.435 134 W N 2.038 123.301 121.300 -0.062 0.000 2.342 134 W HA -0.060 4.599 4.660 -0.001 0.000 0.297 134 W C 2.384 178.822 176.519 -0.136 0.000 1.213 134 W CA 0.451 57.735 57.345 -0.102 0.000 1.251 134 W CB -1.148 28.207 29.460 -0.174 0.000 1.136 134 W HN 0.465 nan 8.180 nan 0.000 0.526 135 Q N -0.132 119.734 119.800 0.110 0.000 2.046 135 Q HA -0.174 4.166 4.340 -0.001 0.000 0.200 135 Q C 2.082 178.085 176.000 0.006 0.000 0.975 135 Q CA 1.633 57.448 55.803 0.020 0.000 0.836 135 Q CB -0.382 28.351 28.738 -0.008 0.000 0.896 135 Q HN 0.343 nan 8.270 nan 0.000 0.428 136 E N 0.214 120.414 120.200 0.001 0.000 2.058 136 E HA -0.215 4.134 4.350 -0.001 0.000 0.194 136 E C 2.207 178.793 176.600 -0.023 0.000 0.997 136 E CA 0.886 57.277 56.400 -0.016 0.000 0.801 136 E CB 0.052 29.740 29.700 -0.019 0.000 0.746 136 E HN 0.267 nan 8.360 nan 0.000 0.450 137 Q N 0.004 119.803 119.800 -0.002 0.000 2.084 137 Q HA -0.117 4.223 4.340 -0.001 0.000 0.202 137 Q C 2.334 178.309 176.000 -0.042 0.000 0.978 137 Q CA 1.546 57.340 55.803 -0.014 0.000 0.844 137 Q CB -0.509 28.245 28.738 0.026 0.000 0.898 137 Q HN 0.314 nan 8.270 nan 0.000 0.426 138 T N 1.324 115.860 114.554 -0.029 0.000 2.708 138 T HA -0.100 4.250 4.350 -0.001 0.000 0.266 138 T C 1.911 176.541 174.700 -0.117 0.000 1.037 138 T CA 1.505 63.576 62.100 -0.049 0.000 1.146 138 T CB -0.335 68.522 68.868 -0.017 0.000 0.865 138 T HN 0.404 nan 8.240 nan 0.000 0.435 139 A N 1.486 124.263 122.820 -0.071 0.000 1.883 139 A HA -0.189 4.131 4.320 -0.001 0.000 0.217 139 A C 2.236 179.674 177.584 -0.242 0.000 1.186 139 A CA 2.086 54.050 52.037 -0.122 0.000 0.624 139 A CB -0.755 18.219 19.000 -0.043 0.000 0.822 139 A HN 0.650 nan 8.150 nan 0.000 0.444 140 E N -0.086 120.018 120.200 -0.160 0.000 2.012 140 E HA -0.212 4.138 4.350 -0.001 0.000 0.197 140 E C 1.950 178.438 176.600 -0.186 0.000 1.007 140 E CA 1.593 57.906 56.400 -0.145 0.000 0.816 140 E CB -0.313 29.335 29.700 -0.086 0.000 0.762 140 E HN 0.583 nan 8.360 nan 0.000 0.451 141 L N 0.287 121.421 121.223 -0.150 0.000 2.131 141 L HA -0.084 4.256 4.340 -0.001 0.000 0.210 141 L C 2.608 179.342 176.870 -0.227 0.000 1.092 141 L CA 0.948 55.748 54.840 -0.066 0.000 0.759 141 L CB -0.553 41.520 42.059 0.023 0.000 0.903 141 L HN 0.349 nan 8.230 nan 0.000 0.435 142 G N -0.194 108.247 108.800 -0.598 0.000 2.498 142 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.219 142 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.219 142 G C 1.675 176.042 174.900 -0.888 0.000 1.119 142 G CA 0.359 44.653 45.100 -1.344 0.000 0.766 142 G HN 0.334 nan 8.290 nan 0.000 0.552 143 K N -0.460 119.619 120.400 -0.536 0.000 2.155 143 K HA -0.005 4.314 4.320 -0.001 0.000 0.203 143 K C 2.271 178.695 176.600 -0.294 0.000 1.052 143 K CA 1.433 57.522 56.287 -0.330 0.000 0.948 143 K CB 0.093 32.449 32.500 -0.239 0.000 0.728 143 K HN 0.245 nan 8.250 nan 0.000 0.448 144 T N -0.962 113.359 114.554 -0.390 0.000 3.018 144 T HA 0.094 4.443 4.350 -0.001 0.000 0.246 144 T C -0.311 174.005 174.700 -0.641 0.000 1.026 144 T CA 0.323 62.080 62.100 -0.572 0.000 1.081 144 T CB 0.158 68.476 68.868 -0.916 0.000 0.970 144 T HN -0.058 nan 8.240 nan 0.000 0.475 145 Y N 1.129 121.368 120.300 -0.101 0.000 2.409 145 Y HA 0.392 4.941 4.550 -0.001 0.000 0.339 145 Y C -1.965 173.947 175.900 0.021 0.000 1.033 145 Y CA -2.949 55.130 58.100 -0.035 0.000 1.094 145 Y CB 1.318 39.749 38.460 -0.048 0.000 1.210 145 Y HN -0.127 nan 8.280 nan 0.000 0.456 146 P HA -0.118 nan 4.420 nan 0.000 0.222 146 P C -0.111 177.413 177.300 0.374 0.000 1.153 146 P CA 1.308 64.588 63.100 0.299 0.000 0.798 146 P CB 0.742 32.590 31.700 0.247 0.000 0.796 147 W N 0.934 122.281 121.300 0.079 0.000 2.475 147 W HA 0.439 5.098 4.660 -0.001 0.000 0.320 147 W C -1.794 174.739 176.519 0.023 0.000 1.022 147 W CA -0.564 56.787 57.345 0.010 0.000 1.240 147 W CB 2.035 31.438 29.460 -0.094 0.000 1.328 147 W HN -0.487 nan 8.180 nan 0.000 0.439 148 V N 5.859 125.426 119.914 -0.579 0.000 2.378 148 V HA 0.125 4.245 4.120 -0.001 0.000 0.288 148 V C -0.300 175.482 176.094 -0.520 0.000 1.016 148 V CA -0.513 61.573 62.300 -0.357 0.000 0.840 148 V CB 1.593 33.304 31.823 -0.186 0.000 0.994 148 V HN 0.456 nan 8.190 nan 0.000 0.431 149 Q N 4.352 124.088 119.800 -0.107 0.000 2.425 149 Q HA 0.481 4.821 4.340 -0.001 0.000 0.254 149 Q C -1.040 175.063 176.000 0.172 0.000 1.032 149 Q CA -0.152 55.724 55.803 0.121 0.000 0.798 149 Q CB 1.552 30.550 28.738 0.433 0.000 1.210 149 Q HN 0.587 nan 8.270 nan 0.000 0.491 150 V N 6.511 126.454 119.914 0.048 0.000 2.498 150 V HA 0.587 4.707 4.120 -0.001 0.000 0.279 150 V C -0.208 175.908 176.094 0.035 0.000 1.048 150 V CA -0.070 62.196 62.300 -0.057 0.000 0.967 150 V CB -0.161 31.515 31.823 -0.244 0.000 0.988 150 V HN 0.715 nan 8.190 nan 0.000 0.473 151 F N 1.796 121.676 119.950 -0.118 0.000 2.779 151 F HA 0.836 5.362 4.527 -0.001 0.000 0.316 151 F C -0.861 174.923 175.800 -0.025 0.000 1.164 151 F CA -1.117 56.798 58.000 -0.141 0.000 0.924 151 F CB 1.911 40.801 39.000 -0.182 0.000 1.348 151 F HN 0.459 nan 8.300 nan 0.000 0.467 152 E N 1.115 121.439 120.200 0.206 0.000 2.335 152 E HA 0.341 4.690 4.350 -0.001 0.000 0.280 152 E C -2.035 174.708 176.600 0.238 0.000 0.918 152 E CA -0.884 55.638 56.400 0.202 0.000 0.765 152 E CB 1.731 31.672 29.700 0.402 0.000 1.218 152 E HN 0.719 nan 8.360 nan 0.000 0.425 153 N N 3.875 122.660 118.700 0.142 0.000 2.511 153 N HA 0.219 4.958 4.740 -0.001 0.000 0.249 153 N C -1.194 174.288 175.510 -0.047 0.000 0.971 153 N CA -0.379 52.705 53.050 0.056 0.000 0.938 153 N CB 1.622 40.152 38.487 0.072 0.000 1.131 153 N HN 0.368 nan 8.380 nan 0.000 0.505 154 K N 1.648 121.937 120.400 -0.186 0.000 2.358 154 K HA 0.578 4.898 4.320 -0.001 0.000 0.260 154 K C -0.175 176.276 176.600 -0.248 0.000 0.956 154 K CA -0.364 55.760 56.287 -0.272 0.000 0.834 154 K CB 0.818 32.926 32.500 -0.654 0.000 1.102 154 K HN 0.622 nan 8.250 nan 0.000 0.431 155 G N 2.278 110.989 108.800 -0.149 0.000 2.719 155 G HA2 -0.129 3.830 3.960 -0.001 0.000 0.686 155 G HA3 -0.129 3.830 3.960 -0.001 0.000 0.686 155 G C 0.516 175.362 174.900 -0.090 0.000 1.201 155 G CA -0.370 44.659 45.100 -0.119 0.000 0.768 155 G HN 0.759 nan 8.290 nan 0.000 0.629 156 A N 1.078 123.862 122.820 -0.060 0.000 1.917 156 A HA 0.168 4.488 4.320 -0.001 0.000 0.219 156 A C 2.944 180.498 177.584 -0.050 0.000 1.182 156 A CA 3.483 55.497 52.037 -0.038 0.000 0.633 156 A CB -0.795 18.193 19.000 -0.019 0.000 0.819 156 A HN 2.573 nan 8.150 nan 0.000 0.448 157 A N -1.645 121.126 122.820 -0.081 0.000 2.125 157 A HA 0.036 4.356 4.320 -0.001 0.000 0.219 157 A C 1.633 179.140 177.584 -0.129 0.000 1.156 157 A CA 1.472 53.445 52.037 -0.106 0.000 0.671 157 A CB -0.308 18.600 19.000 -0.153 0.000 0.794 157 A HN 0.421 nan 8.150 nan 0.000 0.459 158 M N -0.913 118.610 119.600 -0.128 0.000 2.637 158 M HA 0.219 4.699 4.480 -0.001 0.000 0.286 158 M C 1.200 177.457 176.300 -0.072 0.000 1.246 158 M CA 0.396 55.618 55.300 -0.130 0.000 0.978 158 M CB -0.771 31.730 32.600 -0.167 0.000 1.417 158 M HN 0.612 nan 8.290 nan 0.000 0.487 159 G N 1.877 110.650 108.800 -0.046 0.000 2.203 159 G HA2 -0.301 3.659 3.960 -0.001 0.000 0.263 159 G HA3 -0.301 3.659 3.960 -0.001 0.000 0.263 159 G C 0.435 175.339 174.900 0.007 0.000 1.012 159 G CA 0.453 45.547 45.100 -0.011 0.000 0.749 159 G HN 0.763 nan 8.290 nan 0.000 0.512 160 C N 0.269 119.565 119.300 -0.006 0.000 2.676 160 C HA 0.722 5.181 4.460 -0.001 0.000 0.416 160 C C 1.757 176.765 174.990 0.030 0.000 1.299 160 C CA 0.433 59.458 59.018 0.012 0.000 2.048 160 C CB 1.193 28.926 27.740 -0.012 0.000 2.713 160 C HN 1.291 nan 8.230 nan 0.000 0.624 161 S N 1.103 116.836 115.700 0.055 0.000 2.578 161 S HA 0.234 4.704 4.470 -0.001 0.000 0.231 161 S C -0.007 174.646 174.600 0.088 0.000 0.994 161 S CA -0.216 58.025 58.200 0.067 0.000 0.956 161 S CB -0.497 62.748 63.200 0.076 0.000 0.870 161 S HN 1.003 nan 8.310 nan 0.000 0.494 162 N N 1.150 119.899 118.700 0.082 0.000 2.493 162 N HA 0.290 5.030 4.740 -0.001 0.000 0.279 162 N C -2.815 172.736 175.510 0.068 0.000 1.082 162 N CA -1.089 52.022 53.050 0.102 0.000 0.963 162 N CB 2.129 40.717 38.487 0.167 0.000 1.627 162 N HN -0.119 nan 8.380 nan 0.000 0.499 163 P HA -0.012 nan 4.420 nan 0.000 0.226 163 P C 0.131 177.357 177.300 -0.125 0.000 1.153 163 P CA 0.756 63.837 63.100 -0.031 0.000 0.777 163 P CB 0.029 31.710 31.700 -0.033 0.000 0.794 164 H N 1.922 120.923 119.070 -0.115 0.000 3.034 164 H HA 0.102 4.658 4.556 -0.000 0.000 0.324 164 H C -1.855 173.406 175.328 -0.111 0.000 1.015 164 H CA -1.055 54.907 56.048 -0.145 0.000 1.429 164 H CB 0.097 29.916 29.762 0.094 0.000 1.429 164 H HN -0.045 nan 8.280 nan 0.000 0.585 165 P HA 0.156 nan 4.420 nan 0.000 0.264 165 P C -0.300 176.883 177.300 -0.195 0.000 1.229 165 P CA 0.438 63.529 63.100 -0.016 0.000 0.780 165 P CB 0.751 32.501 31.700 0.084 0.000 0.808 166 G N 1.462 109.881 108.800 -0.635 0.000 2.488 166 G HA2 0.630 4.590 3.960 -0.001 0.000 0.301 166 G HA3 0.630 4.590 3.960 -0.001 0.000 0.301 166 G C -1.156 173.166 174.900 -0.963 0.000 1.339 166 G CA -0.161 44.122 45.100 -1.360 0.000 0.803 166 G HN 0.604 nan 8.290 nan 0.000 0.482 167 G N -1.791 106.595 108.800 -0.690 0.000 3.021 167 G HA2 0.717 4.676 3.960 -0.001 0.000 0.290 167 G HA3 0.717 4.676 3.960 -0.001 0.000 0.290 167 G C -1.288 173.399 174.900 -0.354 0.000 1.291 167 G CA -0.402 44.525 45.100 -0.289 0.000 0.834 167 G HN 0.669 nan 8.290 nan 0.000 0.564 168 Q N -1.381 118.074 119.800 -0.574 0.000 2.501 168 Q HA 0.595 4.934 4.340 -0.001 0.000 0.288 168 Q C -1.816 173.807 176.000 -0.629 0.000 1.051 168 Q CA -0.695 54.720 55.803 -0.648 0.000 0.788 168 Q CB 2.964 31.166 28.738 -0.894 0.000 1.469 168 Q HN 0.351 nan 8.270 nan 0.000 0.416 169 I N 0.674 121.117 120.570 -0.212 0.000 2.500 169 I HA 0.356 4.525 4.170 -0.001 0.000 0.286 169 I C -1.541 174.755 176.117 0.298 0.000 1.063 169 I CA -0.196 61.094 61.300 -0.018 0.000 1.062 169 I CB 1.117 39.110 38.000 -0.012 0.000 1.223 169 I HN 0.371 nan 8.210 nan 0.000 0.435 170 W N 5.364 126.710 121.300 0.077 0.000 2.532 170 W HA 0.828 5.488 4.660 -0.000 0.000 0.321 170 W C -0.071 176.436 176.519 -0.019 0.000 1.037 170 W CA -1.413 55.976 57.345 0.074 0.000 1.220 170 W CB 1.778 31.363 29.460 0.208 0.000 1.361 170 W HN 0.521 nan 8.180 nan 0.000 0.468 171 A N 3.786 126.617 122.820 0.019 0.000 2.312 171 A HA 0.807 5.127 4.320 -0.001 0.000 0.328 171 A C -0.539 176.812 177.584 -0.388 0.000 1.158 171 A CA -0.703 51.203 52.037 -0.218 0.000 0.821 171 A CB 0.773 19.528 19.000 -0.408 0.000 1.170 171 A HN 0.736 nan 8.150 nan 0.000 0.490 172 N N -0.139 118.371 118.700 -0.316 0.000 2.225 172 N HA 0.334 5.073 4.740 -0.001 0.000 0.298 172 N C 0.441 175.846 175.510 -0.175 0.000 1.076 172 N CA -0.140 52.640 53.050 -0.450 0.000 0.792 172 N CB 2.036 39.934 38.487 -0.981 0.000 1.498 172 N HN 0.597 nan 8.380 nan 0.000 0.474 173 S N 0.108 115.830 115.700 0.036 0.000 2.607 173 S HA 0.065 4.535 4.470 -0.001 0.000 0.224 173 S C 0.123 174.891 174.600 0.279 0.000 0.969 173 S CA 0.285 58.668 58.200 0.304 0.000 0.927 173 S CB -0.692 62.731 63.200 0.371 0.000 0.772 173 S HN 0.538 nan 8.310 nan 0.000 0.533 174 F N -0.935 119.119 119.950 0.173 0.000 2.640 174 F HA 0.718 5.245 4.527 -0.000 0.000 0.324 174 F C -0.888 174.989 175.800 0.127 0.000 1.077 174 F CA -2.046 56.031 58.000 0.129 0.000 0.965 174 F CB 0.773 39.821 39.000 0.079 0.000 1.351 174 F HN -0.236 nan 8.300 nan 0.000 0.487 175 L N 3.726 125.060 121.223 0.186 0.000 2.261 175 L HA 0.387 4.727 4.340 -0.001 0.000 0.289 175 L C -2.110 174.788 176.870 0.047 0.000 1.059 175 L CA -1.769 53.053 54.840 -0.031 0.000 0.816 175 L CB 0.830 42.870 42.059 -0.033 0.000 1.191 175 L HN 0.413 nan 8.230 nan 0.000 0.431 176 P HA 0.085 nan 4.420 nan 0.000 0.272 176 P C 0.226 177.477 177.300 -0.081 0.000 1.240 176 P CA -0.390 62.760 63.100 0.084 0.000 0.791 176 P CB 0.773 32.510 31.700 0.061 0.000 0.978 177 N N 0.988 119.681 118.700 -0.011 0.000 2.064 177 N HA -0.227 4.513 4.740 -0.001 0.000 0.200 177 N C 1.442 176.888 175.510 -0.107 0.000 1.028 177 N CA 1.694 54.715 53.050 -0.048 0.000 0.880 177 N CB -0.661 37.809 38.487 -0.029 0.000 1.062 177 N HN 0.525 nan 8.380 nan 0.000 0.454 178 E N 0.833 120.955 120.200 -0.130 0.000 2.085 178 E HA -0.128 4.222 4.350 -0.001 0.000 0.194 178 E C 1.997 178.438 176.600 -0.265 0.000 0.994 178 E CA 1.129 57.441 56.400 -0.147 0.000 0.801 178 E CB -0.495 29.177 29.700 -0.046 0.000 0.743 178 E HN 0.430 nan 8.360 nan 0.000 0.453 179 A N 1.806 124.318 122.820 -0.512 0.000 1.877 179 A HA -0.215 4.105 4.320 -0.001 0.000 0.216 179 A C 2.193 179.608 177.584 -0.282 0.000 1.186 179 A CA 1.691 53.279 52.037 -0.748 0.000 0.620 179 A CB -0.445 17.547 19.000 -1.681 0.000 0.822 179 A HN 0.181 nan 8.150 nan 0.000 0.443 180 E N 0.024 120.099 120.200 -0.208 0.000 2.085 180 E HA -0.230 4.120 4.350 -0.001 0.000 0.194 180 E C 2.247 178.825 176.600 -0.037 0.000 0.994 180 E CA 1.460 57.821 56.400 -0.065 0.000 0.801 180 E CB -0.242 29.438 29.700 -0.033 0.000 0.743 180 E HN 0.614 nan 8.360 nan 0.000 0.453 181 R N 0.221 120.679 120.500 -0.069 0.000 2.073 181 R HA -0.065 4.274 4.340 -0.001 0.000 0.229 181 R C 2.342 178.592 176.300 -0.083 0.000 1.120 181 R CA 1.288 57.347 56.100 -0.069 0.000 0.967 181 R CB 0.016 30.267 30.300 -0.081 0.000 0.862 181 R HN 0.161 nan 8.270 nan 0.000 0.436 182 E N 0.248 120.398 120.200 -0.083 0.000 2.085 182 E HA -0.244 4.106 4.350 -0.001 0.000 0.194 182 E C 1.534 178.017 176.600 -0.195 0.000 0.994 182 E CA 1.692 58.017 56.400 -0.125 0.000 0.801 182 E CB -0.134 29.544 29.700 -0.037 0.000 0.743 182 E HN 0.393 nan 8.360 nan 0.000 0.453 183 D N 0.571 120.981 120.400 0.016 0.000 2.104 183 D HA -0.193 4.446 4.640 -0.001 0.000 0.194 183 D C 2.075 178.364 176.300 -0.018 0.000 0.994 183 D CA 1.339 55.426 54.000 0.144 0.000 0.830 183 D CB 0.019 41.083 40.800 0.440 0.000 0.959 183 D HN -0.031 nan 8.370 nan 0.000 0.452 184 R N -0.272 120.212 120.500 -0.028 0.000 2.070 184 R HA -0.089 4.251 4.340 -0.001 0.000 0.233 184 R C 2.477 178.725 176.300 -0.088 0.000 1.137 184 R CA 1.271 57.334 56.100 -0.061 0.000 0.945 184 R CB -0.355 29.924 30.300 -0.035 0.000 0.845 184 R HN 0.267 nan 8.270 nan 0.000 0.430 185 L N 0.385 121.552 121.223 -0.092 0.000 2.046 185 L HA -0.185 4.155 4.340 -0.001 0.000 0.208 185 L C 2.705 179.535 176.870 -0.068 0.000 1.077 185 L CA 1.489 56.282 54.840 -0.079 0.000 0.747 185 L CB -0.457 41.535 42.059 -0.113 0.000 0.896 185 L HN 0.351 nan 8.230 nan 0.000 0.432 186 Q N -0.173 119.539 119.800 -0.147 0.000 2.124 186 Q HA -0.234 4.106 4.340 -0.001 0.000 0.202 186 Q C 2.262 178.269 176.000 0.012 0.000 0.977 186 Q CA 1.363 57.098 55.803 -0.113 0.000 0.850 186 Q CB -0.026 28.534 28.738 -0.297 0.000 0.901 186 Q HN 0.340 nan 8.270 nan 0.000 0.429 187 K N 0.955 121.231 120.400 -0.207 0.000 2.097 187 K HA -0.182 4.138 4.320 -0.001 0.000 0.205 187 K C 1.604 178.177 176.600 -0.046 0.000 1.050 187 K CA 1.219 57.277 56.287 -0.381 0.000 0.938 187 K CB 0.150 32.246 32.500 -0.673 0.000 0.718 187 K HN 0.192 nan 8.250 nan 0.000 0.442 188 E N -0.587 119.602 120.200 -0.019 0.000 2.072 188 E HA -0.217 4.133 4.350 -0.001 0.000 0.191 188 E C 1.829 178.474 176.600 0.076 0.000 0.985 188 E CA 1.205 57.618 56.400 0.022 0.000 0.801 188 E CB -0.190 29.512 29.700 0.003 0.000 0.750 188 E HN 0.336 nan 8.360 nan 0.000 0.452 189 Y N 0.315 120.612 120.300 -0.005 0.000 2.128 189 Y HA -0.280 4.269 4.550 -0.001 0.000 0.284 189 Y C 1.963 177.883 175.900 0.032 0.000 1.154 189 Y CA 1.579 59.682 58.100 0.004 0.000 1.149 189 Y CB -0.387 38.072 38.460 -0.003 0.000 0.976 189 Y HN 0.028 nan 8.280 nan 0.000 0.505 190 F N 0.348 120.434 119.950 0.226 0.000 2.134 190 F HA -0.175 4.352 4.527 -0.001 0.000 0.299 190 F C 2.421 178.242 175.800 0.034 0.000 1.097 190 F CA 1.717 59.817 58.000 0.166 0.000 1.264 190 F CB -0.748 38.368 39.000 0.194 0.000 1.001 190 F HN 0.102 nan 8.300 nan 0.000 0.479 191 A N -0.764 122.184 122.820 0.213 0.000 1.972 191 A HA -0.225 4.094 4.320 -0.001 0.000 0.219 191 A C 2.212 179.764 177.584 -0.053 0.000 1.169 191 A CA 1.947 54.042 52.037 0.097 0.000 0.635 191 A CB -0.729 18.311 19.000 0.067 0.000 0.810 191 A HN 0.556 nan 8.150 nan 0.000 0.446 192 E N -1.351 118.774 120.200 -0.126 0.000 2.166 192 E HA -0.071 4.279 4.350 -0.001 0.000 0.192 192 E C 1.686 178.118 176.600 -0.280 0.000 0.967 192 E CA 0.461 56.747 56.400 -0.190 0.000 0.840 192 E CB 0.078 29.664 29.700 -0.189 0.000 0.795 192 E HN 0.537 nan 8.360 nan 0.000 0.470 193 Q N 0.115 119.664 119.800 -0.418 0.000 2.396 193 Q HA 0.057 4.396 4.340 -0.001 0.000 0.209 193 Q C 0.212 175.976 176.000 -0.394 0.000 0.906 193 Q CA 0.330 55.872 55.803 -0.434 0.000 0.927 193 Q CB 0.553 28.893 28.738 -0.663 0.000 1.069 193 Q HN 0.149 nan 8.270 nan 0.000 0.523 194 K N 0.133 120.194 120.400 -0.566 0.000 3.209 194 K HA -0.132 4.188 4.320 -0.001 0.000 0.289 194 K C -0.222 175.856 176.600 -0.870 0.000 1.191 194 K CA 0.860 56.685 56.287 -0.771 0.000 0.851 194 K CB -1.585 30.705 32.500 -0.350 0.000 1.242 194 K HN 0.117 nan 8.250 nan 0.000 0.480 195 S N -0.419 114.807 115.700 -0.790 0.000 2.541 195 S HA 0.589 5.059 4.470 -0.001 0.000 0.271 195 S C -2.909 171.766 174.600 0.125 0.000 1.133 195 S CA -1.760 56.285 58.200 -0.259 0.000 0.876 195 S CB 1.595 64.765 63.200 -0.049 0.000 1.105 195 S HN -0.140 nan 8.310 nan 0.000 0.470 196 P HA 0.159 nan 4.420 nan 0.000 0.276 196 P C 1.035 178.326 177.300 -0.015 0.000 1.235 196 P CA -0.293 62.954 63.100 0.246 0.000 0.772 196 P CB 0.385 32.008 31.700 -0.129 0.000 0.871 197 M N 4.238 123.644 119.600 -0.324 0.000 2.088 197 M HA -0.213 4.267 4.480 -0.001 0.000 0.256 197 M C 0.894 176.966 176.300 -0.380 0.000 1.071 197 M CA 2.250 56.971 55.300 -0.965 0.000 1.097 197 M CB -0.553 31.437 32.600 -1.018 0.000 1.315 197 M HN 0.249 nan 8.290 nan 0.000 0.406 198 L N -0.609 120.511 121.223 -0.171 0.000 2.395 198 L HA -0.072 4.268 4.340 -0.001 0.000 0.218 198 L C 2.206 179.124 176.870 0.080 0.000 1.130 198 L CA -0.063 54.792 54.840 0.026 0.000 0.826 198 L CB -0.369 41.706 42.059 0.027 0.000 0.941 198 L HN 0.209 nan 8.230 nan 0.000 0.451 199 V N -0.170 119.744 119.914 -0.001 0.000 2.323 199 V HA -0.247 3.873 4.120 -0.001 0.000 0.244 199 V C 2.074 178.187 176.094 0.033 0.000 1.041 199 V CA 1.825 64.127 62.300 0.002 0.000 1.025 199 V CB -0.339 31.436 31.823 -0.080 0.000 0.656 199 V HN 0.390 nan 8.190 nan 0.000 0.451 200 D N -0.928 119.498 120.400 0.044 0.000 2.123 200 D HA -0.214 4.425 4.640 -0.001 0.000 0.196 200 D C 1.934 178.294 176.300 0.100 0.000 0.992 200 D CA 1.507 55.555 54.000 0.081 0.000 0.833 200 D CB -0.372 40.517 40.800 0.148 0.000 0.954 200 D HN 0.522 nan 8.370 nan 0.000 0.455 201 Y N 1.616 121.919 120.300 0.005 0.000 2.114 201 Y HA -0.246 4.304 4.550 -0.000 0.000 0.282 201 Y C 2.281 178.198 175.900 0.029 0.000 1.165 201 Y CA 0.960 59.087 58.100 0.045 0.000 1.148 201 Y CB -0.568 37.954 38.460 0.103 0.000 0.972 201 Y HN -0.189 nan 8.280 nan 0.000 0.504 202 V N 0.497 120.396 119.914 -0.024 0.000 2.332 202 V HA -0.344 3.776 4.120 -0.001 0.000 0.248 202 V C 2.433 178.447 176.094 -0.134 0.000 1.055 202 V CA 2.236 64.469 62.300 -0.111 0.000 1.038 202 V CB -0.601 31.222 31.823 -0.001 0.000 0.651 202 V HN 0.428 nan 8.190 nan 0.000 0.450 203 Q N -0.254 119.504 119.800 -0.070 0.000 2.084 203 Q HA -0.144 4.196 4.340 -0.001 0.000 0.202 203 Q C 2.400 178.348 176.000 -0.088 0.000 0.978 203 Q CA 1.381 57.149 55.803 -0.059 0.000 0.844 203 Q CB -0.480 28.246 28.738 -0.020 0.000 0.898 203 Q HN 0.591 nan 8.270 nan 0.000 0.426 204 R N 0.677 121.116 120.500 -0.101 0.000 2.105 204 R HA -0.119 4.221 4.340 -0.001 0.000 0.239 204 R C 1.892 178.085 176.300 -0.177 0.000 1.135 204 R CA 0.847 56.882 56.100 -0.108 0.000 0.967 204 R CB -0.085 30.178 30.300 -0.061 0.000 0.861 204 R HN 0.303 nan 8.270 nan 0.000 0.442 205 E N 0.830 120.848 120.200 -0.305 0.000 2.152 205 E HA -0.050 4.299 4.350 -0.001 0.000 0.192 205 E C 2.168 178.669 176.600 -0.165 0.000 0.983 205 E CA 0.550 56.774 56.400 -0.294 0.000 0.818 205 E CB -0.073 29.367 29.700 -0.433 0.000 0.758 205 E HN 0.336 nan 8.360 nan 0.000 0.467 206 L N 0.266 121.408 121.223 -0.135 0.000 2.141 206 L HA -0.079 4.261 4.340 -0.001 0.000 0.209 206 L C 2.089 178.920 176.870 -0.065 0.000 1.094 206 L CA 0.978 55.767 54.840 -0.084 0.000 0.763 206 L CB -0.283 41.736 42.059 -0.066 0.000 0.908 206 L HN 0.001 nan 8.230 nan 0.000 0.437 207 A N -1.545 121.234 122.820 -0.067 0.000 2.259 207 A HA -0.101 4.219 4.320 -0.001 0.000 0.208 207 A C 1.514 179.069 177.584 -0.047 0.000 1.201 207 A CA 0.955 52.962 52.037 -0.049 0.000 0.824 207 A CB -0.235 18.738 19.000 -0.045 0.000 0.838 207 A HN 0.412 nan 8.150 nan 0.000 0.485 208 D N -2.605 117.760 120.400 -0.058 0.000 3.165 208 D HA 0.209 4.848 4.640 -0.001 0.000 0.264 208 D C 1.501 177.778 176.300 -0.039 0.000 1.363 208 D CA 1.669 55.642 54.000 -0.046 0.000 1.166 208 D CB 0.128 40.895 40.800 -0.055 0.000 1.291 208 D HN 0.561 nan 8.370 nan 0.000 0.390 209 G N 0.558 109.328 108.800 -0.051 0.000 2.225 209 G HA2 -0.359 3.600 3.960 -0.001 0.000 0.254 209 G HA3 -0.359 3.600 3.960 -0.001 0.000 0.254 209 G C 1.286 176.168 174.900 -0.028 0.000 0.988 209 G CA 1.603 46.678 45.100 -0.041 0.000 0.625 209 G HN 0.678 nan 8.290 nan 0.000 0.527 210 S N 0.100 115.790 115.700 -0.016 0.000 2.383 210 S HA -0.059 4.411 4.470 -0.001 0.000 0.229 210 S C 1.917 176.521 174.600 0.007 0.000 1.030 210 S CA 1.733 59.935 58.200 0.004 0.000 1.002 210 S CB -0.216 62.999 63.200 0.025 0.000 0.829 210 S HN 0.601 nan 8.310 nan 0.000 0.467 211 R N 0.850 121.349 120.500 -0.001 0.000 2.362 211 R HA 0.255 4.595 4.340 -0.001 0.000 0.227 211 R C -0.239 176.047 176.300 -0.023 0.000 0.905 211 R CA 0.039 56.140 56.100 0.001 0.000 1.067 211 R CB 0.312 30.623 30.300 0.018 0.000 1.078 211 R HN 0.306 nan 8.270 nan 0.000 0.516 212 T N 0.098 114.629 114.554 -0.038 0.000 2.901 212 T HA 0.066 4.416 4.350 -0.001 0.000 0.301 212 T C 1.102 175.771 174.700 -0.053 0.000 1.012 212 T CA -0.030 62.041 62.100 -0.048 0.000 1.135 212 T CB 1.949 70.787 68.868 -0.050 0.000 0.936 212 T HN -0.142 nan 8.240 nan 0.000 0.539 213 V N 3.046 122.917 119.914 -0.072 0.000 3.219 213 V HA 0.223 4.343 4.120 -0.001 0.000 0.240 213 V C 0.189 176.208 176.094 -0.124 0.000 1.222 213 V CA 0.212 62.446 62.300 -0.109 0.000 1.181 213 V CB 0.835 32.565 31.823 -0.156 0.000 0.941 213 V HN 0.620 nan 8.190 nan 0.000 0.471 214 V N 0.770 120.622 119.914 -0.103 0.000 2.733 214 V HA 0.537 4.657 4.120 -0.001 0.000 0.306 214 V C -1.081 174.998 176.094 -0.025 0.000 1.084 214 V CA -0.579 61.670 62.300 -0.084 0.000 0.905 214 V CB 2.362 34.112 31.823 -0.121 0.000 1.010 214 V HN 0.444 nan 8.190 nan 0.000 0.424 215 E N 2.516 122.710 120.200 -0.009 0.000 2.290 215 E HA 0.728 5.078 4.350 -0.001 0.000 0.274 215 E C -0.860 175.761 176.600 0.035 0.000 0.889 215 E CA -0.340 56.073 56.400 0.022 0.000 0.760 215 E CB 2.425 32.125 29.700 -0.000 0.000 1.206 215 E HN 0.891 nan 8.360 nan 0.000 0.419 216 T N -0.189 114.415 114.554 0.083 0.000 2.742 216 T HA 0.271 4.621 4.350 -0.001 0.000 0.282 216 T C 0.986 175.705 174.700 0.032 0.000 1.025 216 T CA -0.496 61.652 62.100 0.079 0.000 1.020 216 T CB 1.295 70.255 68.868 0.153 0.000 1.317 216 T HN 0.566 nan 8.240 nan 0.000 0.538 217 E N -0.329 119.852 120.200 -0.033 0.000 2.085 217 E HA -0.233 4.117 4.350 -0.001 0.000 0.194 217 E C 1.270 177.646 176.600 -0.374 0.000 0.994 217 E CA 1.464 57.717 56.400 -0.245 0.000 0.801 217 E CB -0.094 29.382 29.700 -0.373 0.000 0.743 217 E HN 0.678 nan 8.360 nan 0.000 0.453 218 H N -2.548 116.578 119.070 0.093 0.000 2.705 218 H HA 0.136 4.692 4.556 -0.000 0.000 0.269 218 H C -0.444 174.712 175.328 -0.287 0.000 0.998 218 H CA 0.157 56.156 56.048 -0.081 0.000 1.193 218 H CB 0.203 29.922 29.762 -0.073 0.000 1.485 218 H HN 0.099 nan 8.280 nan 0.000 0.521 219 W N 0.540 121.918 121.300 0.129 0.000 2.902 219 W HA 0.504 5.164 4.660 -0.001 0.000 0.346 219 W C -0.992 175.558 176.519 0.051 0.000 1.139 219 W CA -0.824 56.587 57.345 0.110 0.000 1.139 219 W CB 1.400 30.934 29.460 0.123 0.000 1.439 219 W HN -0.228 nan 8.180 nan 0.000 0.558 220 L N 2.141 123.562 121.223 0.331 0.000 2.436 220 L HA 0.877 5.217 4.340 -0.001 0.000 0.268 220 L C -1.051 175.919 176.870 0.168 0.000 0.974 220 L CA -0.724 54.218 54.840 0.170 0.000 0.826 220 L CB 1.713 43.816 42.059 0.074 0.000 1.291 220 L HN 0.506 nan 8.230 nan 0.000 0.406 221 A N 5.021 127.882 122.820 0.068 0.000 2.319 221 A HA 0.796 5.116 4.320 -0.001 0.000 0.310 221 A C -1.030 176.537 177.584 -0.029 0.000 1.152 221 A CA -0.133 51.908 52.037 0.007 0.000 0.783 221 A CB 1.201 20.145 19.000 -0.092 0.000 1.184 221 A HN 1.223 nan 8.150 nan 0.000 0.474 222 V N 0.238 120.150 119.914 -0.005 0.000 3.102 222 V HA 0.796 4.916 4.120 -0.001 0.000 0.312 222 V C -0.516 175.580 176.094 0.005 0.000 1.135 222 V CA -0.862 61.429 62.300 -0.015 0.000 1.022 222 V CB 1.699 33.512 31.823 -0.016 0.000 1.056 222 V HN 0.561 nan 8.190 nan 0.000 0.436 223 V N 4.353 124.271 119.914 0.007 0.000 2.356 223 V HA 0.333 4.453 4.120 -0.001 0.000 0.258 223 V C -1.910 174.159 176.094 -0.041 0.000 1.065 223 V CA -1.335 60.982 62.300 0.029 0.000 0.935 223 V CB 0.620 32.473 31.823 0.050 0.000 1.061 223 V HN 0.922 nan 8.190 nan 0.000 0.484 224 P HA -0.121 nan 4.420 nan 0.000 0.267 224 P C 0.443 177.464 177.300 -0.466 0.000 1.195 224 P CA 0.193 63.013 63.100 -0.467 0.000 0.773 224 P CB 0.710 31.812 31.700 -0.995 0.000 0.837 225 Y N 3.189 123.114 120.300 -0.625 0.000 2.151 225 Y HA -0.180 4.370 4.550 -0.001 0.000 0.284 225 Y C 1.640 177.487 175.900 -0.088 0.000 1.166 225 Y CA 1.771 59.737 58.100 -0.223 0.000 1.163 225 Y CB -0.739 37.709 38.460 -0.020 0.000 0.974 225 Y HN 0.500 nan 8.280 nan 0.000 0.511 226 W N 0.519 121.797 121.300 -0.036 0.000 3.305 226 W HA 0.695 5.355 4.660 -0.000 0.000 0.392 226 W C 0.494 176.979 176.519 -0.057 0.000 1.121 226 W CA -0.896 56.370 57.345 -0.132 0.000 1.909 226 W CB -1.476 27.920 29.460 -0.106 0.000 1.065 226 W HN 0.157 nan 8.180 nan 0.000 0.714 227 A N 1.241 124.024 122.820 -0.062 0.000 2.565 227 A HA 0.396 4.716 4.320 -0.001 0.000 0.237 227 A C 1.416 179.049 177.584 0.082 0.000 1.053 227 A CA 0.875 52.954 52.037 0.070 0.000 0.755 227 A CB 0.418 19.441 19.000 0.038 0.000 0.980 227 A HN 0.673 nan 8.150 nan 0.000 0.506 228 A N 3.032 125.930 122.820 0.130 0.000 1.896 228 A HA 0.311 4.631 4.320 -0.001 0.000 0.213 228 A C 0.492 177.996 177.584 -0.134 0.000 1.306 228 A CA 0.166 52.173 52.037 -0.051 0.000 0.626 228 A CB -0.588 18.338 19.000 -0.124 0.000 0.994 228 A HN 0.852 nan 8.150 nan 0.000 0.475 229 W N 0.433 121.766 121.300 0.055 0.000 2.158 229 W HA 0.306 4.966 4.660 -0.001 0.000 0.339 229 W C -1.592 174.931 176.519 0.006 0.000 1.294 229 W CA -1.203 56.172 57.345 0.050 0.000 1.231 229 W CB -0.153 29.389 29.460 0.136 0.000 1.143 229 W HN 0.218 nan 8.180 nan 0.000 0.571 230 P HA -0.240 nan 4.420 nan 0.000 0.213 230 P C 0.549 177.654 177.300 -0.325 0.000 1.176 230 P CA 1.889 64.874 63.100 -0.191 0.000 0.919 230 P CB -0.029 31.506 31.700 -0.274 0.000 0.791 231 F N -1.187 118.953 119.950 0.317 0.000 2.837 231 F HA 0.240 4.767 4.527 -0.001 0.000 0.298 231 F C 0.997 177.031 175.800 0.391 0.000 1.161 231 F CA -0.888 57.306 58.000 0.325 0.000 1.353 231 F CB -0.829 38.401 39.000 0.384 0.000 0.951 231 F HN -0.098 nan 8.300 nan 0.000 0.508 232 E N 1.550 122.022 120.200 0.454 0.000 2.415 232 E HA 0.193 4.543 4.350 -0.001 0.000 0.262 232 E C -0.034 176.774 176.600 0.347 0.000 1.038 232 E CA 0.163 56.837 56.400 0.456 0.000 0.921 232 E CB 0.785 30.779 29.700 0.490 0.000 0.950 232 E HN 0.281 nan 8.360 nan 0.000 0.438 233 T N 1.609 116.357 114.554 0.322 0.000 2.906 233 T HA 0.537 4.887 4.350 -0.001 0.000 0.295 233 T C -0.882 173.923 174.700 0.175 0.000 1.075 233 T CA -1.035 61.167 62.100 0.170 0.000 1.005 233 T CB 1.358 70.226 68.868 0.000 0.000 1.136 233 T HN 0.320 nan 8.240 nan 0.000 0.498 234 L N 2.024 123.318 121.223 0.119 0.000 2.349 234 L HA 0.757 5.097 4.340 -0.001 0.000 0.278 234 L C -1.462 175.477 176.870 0.115 0.000 0.996 234 L CA -1.036 53.874 54.840 0.118 0.000 0.825 234 L CB 1.412 43.557 42.059 0.144 0.000 1.243 234 L HN 0.799 nan 8.230 nan 0.000 0.412 235 L N 7.215 128.507 121.223 0.116 0.000 2.280 235 L HA 0.779 5.119 4.340 -0.001 0.000 0.287 235 L C -1.201 175.917 176.870 0.414 0.000 1.023 235 L CA -0.171 54.786 54.840 0.197 0.000 0.819 235 L CB 1.074 43.194 42.059 0.101 0.000 1.212 235 L HN 0.717 nan 8.230 nan 0.000 0.420 236 L N 3.203 124.746 121.223 0.534 0.000 2.469 236 L HA 0.845 5.185 4.340 -0.001 0.000 0.256 236 L C -2.828 174.203 176.870 0.267 0.000 1.006 236 L CA -2.019 53.144 54.840 0.540 0.000 0.832 236 L CB 2.143 44.422 42.059 0.366 0.000 1.421 236 L HN 0.275 nan 8.230 nan 0.000 0.410 237 P HA 0.294 nan 4.420 nan 0.000 0.280 237 P C -0.492 176.657 177.300 -0.252 0.000 1.244 237 P CA -0.305 62.349 63.100 -0.743 0.000 0.784 237 P CB 1.177 32.443 31.700 -0.725 0.000 0.913 238 K N 1.720 121.995 120.400 -0.209 0.000 2.147 238 K HA 0.003 4.323 4.320 -0.001 0.000 0.205 238 K C 0.994 177.572 176.600 -0.038 0.000 1.049 238 K CA 0.975 57.219 56.287 -0.071 0.000 0.936 238 K CB -0.103 32.369 32.500 -0.046 0.000 0.722 238 K HN 0.547 nan 8.250 nan 0.000 0.446 239 A N 0.772 123.557 122.820 -0.059 0.000 2.293 239 A HA 0.150 4.470 4.320 -0.001 0.000 0.302 239 A C -0.968 176.655 177.584 0.064 0.000 1.119 239 A CA -0.472 51.569 52.037 0.007 0.000 0.823 239 A CB 0.127 19.126 19.000 -0.002 0.000 1.097 239 A HN 0.352 nan 8.150 nan 0.000 0.491 240 H N 0.962 120.031 119.070 -0.000 0.000 3.145 240 H HA 0.347 4.903 4.556 -0.001 0.000 0.288 240 H C -1.043 174.287 175.328 0.003 0.000 0.969 240 H CA 0.153 56.217 56.048 0.027 0.000 1.444 240 H CB 0.170 29.967 29.762 0.058 0.000 1.500 240 H HN 0.299 nan 8.280 nan 0.000 0.552 241 V N 8.071 128.090 119.914 0.176 0.000 2.569 241 V HA 0.004 4.124 4.120 -0.001 0.000 0.301 241 V C 0.925 177.037 176.094 0.029 0.000 1.044 241 V CA -0.679 61.614 62.300 -0.013 0.000 0.874 241 V CB 1.718 33.525 31.823 -0.027 0.000 1.002 241 V HN 0.802 nan 8.190 nan 0.000 0.424 242 L N 2.654 123.811 121.223 -0.110 0.000 2.005 242 L HA 0.125 4.465 4.340 -0.001 0.000 0.207 242 L C 1.113 177.924 176.870 -0.098 0.000 1.072 242 L CA 1.542 56.336 54.840 -0.076 0.000 0.744 242 L CB -0.098 41.851 42.059 -0.184 0.000 0.895 242 L HN 0.602 nan 8.230 nan 0.000 0.433 243 R N -1.495 118.914 120.500 -0.150 0.000 2.855 243 R HA 0.275 4.614 4.340 -0.001 0.000 0.266 243 R C 0.690 176.912 176.300 -0.130 0.000 1.034 243 R CA -0.656 55.329 56.100 -0.191 0.000 0.944 243 R CB 1.993 32.116 30.300 -0.294 0.000 1.219 243 R HN -0.115 nan 8.270 nan 0.000 0.474 244 I N 1.062 121.530 120.570 -0.170 0.000 2.614 244 I HA -0.225 3.945 4.170 -0.001 0.000 0.258 244 I C 1.746 177.798 176.117 -0.108 0.000 1.189 244 I CA 1.729 62.914 61.300 -0.191 0.000 1.462 244 I CB 0.149 37.899 38.000 -0.416 0.000 1.092 244 I HN 0.788 nan 8.210 nan 0.000 0.442 245 T N -3.015 111.490 114.554 -0.081 0.000 3.035 245 T HA -0.052 4.298 4.350 -0.001 0.000 0.268 245 T C 1.193 175.867 174.700 -0.043 0.000 1.109 245 T CA 0.747 62.824 62.100 -0.038 0.000 1.119 245 T CB -0.341 68.534 68.868 0.011 0.000 0.900 245 T HN 0.286 nan 8.240 nan 0.000 0.503 246 D N 0.981 121.343 120.400 -0.064 0.000 2.340 246 D HA 0.233 4.873 4.640 -0.001 0.000 0.220 246 D C 0.519 176.784 176.300 -0.060 0.000 1.039 246 D CA -0.031 53.928 54.000 -0.067 0.000 0.866 246 D CB -0.044 40.699 40.800 -0.094 0.000 0.913 246 D HN 0.434 nan 8.370 nan 0.000 0.523 247 L N 1.424 122.621 121.223 -0.043 0.000 2.461 247 L HA 0.087 4.426 4.340 -0.001 0.000 0.272 247 L C 1.340 178.185 176.870 -0.041 0.000 1.197 247 L CA -0.143 54.678 54.840 -0.031 0.000 0.836 247 L CB 0.526 42.605 42.059 0.033 0.000 1.105 247 L HN -0.017 nan 8.230 nan 0.000 0.477 248 T N -2.481 112.032 114.554 -0.068 0.000 2.868 248 T HA 0.081 4.431 4.350 -0.001 0.000 0.292 248 T C 0.710 175.380 174.700 -0.049 0.000 1.028 248 T CA -0.827 61.231 62.100 -0.069 0.000 1.059 248 T CB 1.020 69.823 68.868 -0.108 0.000 0.991 248 T HN 0.510 nan 8.240 nan 0.000 0.531 249 D N 1.104 121.485 120.400 -0.033 0.000 2.182 249 D HA -0.042 4.597 4.640 -0.001 0.000 0.201 249 D C 2.237 178.535 176.300 -0.004 0.000 0.986 249 D CA 1.595 55.587 54.000 -0.013 0.000 0.847 249 D CB -0.660 40.136 40.800 -0.008 0.000 0.942 249 D HN 0.748 nan 8.370 nan 0.000 0.467 250 A N 0.570 123.370 122.820 -0.033 0.000 1.873 250 A HA -0.204 4.116 4.320 -0.001 0.000 0.215 250 A C 2.118 179.682 177.584 -0.035 0.000 1.186 250 A CA 1.257 53.283 52.037 -0.019 0.000 0.616 250 A CB -0.583 18.389 19.000 -0.046 0.000 0.823 250 A HN 0.176 nan 8.150 nan 0.000 0.442 251 Q N -0.928 118.762 119.800 -0.184 0.000 2.096 251 Q HA -0.219 4.121 4.340 -0.001 0.000 0.204 251 Q C 2.365 178.541 176.000 0.294 0.000 0.982 251 Q CA 1.788 57.556 55.803 -0.059 0.000 0.850 251 Q CB -0.207 28.455 28.738 -0.128 0.000 0.901 251 Q HN 0.703 nan 8.270 nan 0.000 0.422 252 R N 0.496 121.088 120.500 0.153 0.000 2.066 252 R HA -0.143 4.197 4.340 -0.001 0.000 0.232 252 R C 2.448 178.812 176.300 0.107 0.000 1.131 252 R CA 1.807 57.991 56.100 0.140 0.000 0.955 252 R CB -0.196 30.136 30.300 0.053 0.000 0.851 252 R HN 0.297 nan 8.270 nan 0.000 0.432 253 S N -0.126 115.625 115.700 0.086 0.000 2.399 253 S HA -0.155 4.315 4.470 -0.001 0.000 0.231 253 S C 1.603 176.264 174.600 0.101 0.000 1.022 253 S CA 1.510 59.748 58.200 0.064 0.000 0.983 253 S CB -0.269 62.961 63.200 0.050 0.000 0.803 253 S HN 0.395 nan 8.310 nan 0.000 0.480 254 D N 1.275 121.801 120.400 0.210 0.000 2.144 254 D HA -0.028 4.612 4.640 -0.001 0.000 0.200 254 D C 1.804 178.197 176.300 0.154 0.000 0.978 254 D CA 0.815 54.992 54.000 0.295 0.000 0.833 254 D CB -0.368 40.767 40.800 0.558 0.000 0.961 254 D HN 0.378 nan 8.370 nan 0.000 0.470 255 L N 0.243 121.513 121.223 0.077 0.000 2.083 255 L HA 0.024 4.363 4.340 -0.001 0.000 0.209 255 L C 2.012 178.707 176.870 -0.291 0.000 1.083 255 L CA 2.005 56.507 54.840 -0.563 0.000 0.752 255 L CB -0.821 40.959 42.059 -0.465 0.000 0.899 255 L HN 0.018 nan 8.230 nan 0.000 0.433 256 A N -0.494 122.259 122.820 -0.112 0.000 1.930 256 A HA -0.162 4.158 4.320 -0.001 0.000 0.217 256 A C 2.225 179.760 177.584 -0.082 0.000 1.175 256 A CA 1.762 53.744 52.037 -0.092 0.000 0.627 256 A CB -0.952 18.000 19.000 -0.079 0.000 0.815 256 A HN 0.506 nan 8.150 nan 0.000 0.443 257 L N -0.188 121.002 121.223 -0.054 0.000 2.046 257 L HA -0.035 4.304 4.340 -0.001 0.000 0.208 257 L C 2.640 179.471 176.870 -0.065 0.000 1.077 257 L CA 2.198 57.017 54.840 -0.036 0.000 0.747 257 L CB -0.805 41.260 42.059 0.011 0.000 0.896 257 L HN 0.324 nan 8.230 nan 0.000 0.432 258 A N -0.512 122.244 122.820 -0.106 0.000 1.902 258 A HA -0.180 4.139 4.320 -0.001 0.000 0.217 258 A C 2.295 179.782 177.584 -0.163 0.000 1.181 258 A CA 2.034 53.990 52.037 -0.135 0.000 0.623 258 A CB -0.924 17.955 19.000 -0.201 0.000 0.818 258 A HN 0.510 nan 8.150 nan 0.000 0.443 259 L N -1.006 120.122 121.223 -0.159 0.000 2.046 259 L HA -0.188 4.152 4.340 -0.001 0.000 0.208 259 L C 2.652 179.471 176.870 -0.085 0.000 1.077 259 L CA 1.923 56.703 54.840 -0.100 0.000 0.747 259 L CB -0.343 41.713 42.059 -0.005 0.000 0.896 259 L HN 0.459 nan 8.230 nan 0.000 0.432 260 K N 0.334 120.690 120.400 -0.072 0.000 2.057 260 K HA -0.181 4.139 4.320 -0.001 0.000 0.206 260 K C 2.144 178.709 176.600 -0.057 0.000 1.050 260 K CA 1.274 57.531 56.287 -0.049 0.000 0.935 260 K CB 0.124 32.598 32.500 -0.044 0.000 0.715 260 K HN 0.123 nan 8.250 nan 0.000 0.439 261 K N 0.387 120.737 120.400 -0.083 0.000 2.026 261 K HA -0.166 4.153 4.320 -0.001 0.000 0.208 261 K C 2.104 178.602 176.600 -0.170 0.000 1.048 261 K CA 1.366 57.593 56.287 -0.100 0.000 0.929 261 K CB -0.245 32.197 32.500 -0.096 0.000 0.713 261 K HN 0.076 nan 8.250 nan 0.000 0.439 262 L N 1.365 122.441 121.223 -0.246 0.000 1.970 262 L HA -0.207 4.132 4.340 -0.001 0.000 0.212 262 L C 2.425 179.030 176.870 -0.441 0.000 1.071 262 L CA 2.437 57.015 54.840 -0.437 0.000 0.751 262 L CB -1.137 40.577 42.059 -0.576 0.000 0.889 262 L HN 0.365 nan 8.230 nan 0.000 0.432 263 T N -4.272 110.142 114.554 -0.234 0.000 2.881 263 T HA -0.119 4.231 4.350 -0.001 0.000 0.270 263 T C 1.899 176.664 174.700 0.108 0.000 1.068 263 T CA 1.469 63.587 62.100 0.030 0.000 1.131 263 T CB -0.677 68.293 68.868 0.170 0.000 0.871 263 T HN 0.357 nan 8.240 nan 0.000 0.479 264 S N 1.034 116.758 115.700 0.040 0.000 2.387 264 S HA 0.084 4.554 4.470 -0.001 0.000 0.226 264 S C 2.248 176.837 174.600 -0.019 0.000 1.026 264 S CA 0.471 58.738 58.200 0.112 0.000 0.972 264 S CB -0.216 63.032 63.200 0.080 0.000 0.814 264 S HN 0.527 nan 8.310 nan 0.000 0.477 265 R N -0.086 120.330 120.500 -0.140 0.000 2.073 265 R HA -0.077 4.262 4.340 -0.001 0.000 0.234 265 R C 2.056 178.192 176.300 -0.274 0.000 1.134 265 R CA 1.422 57.383 56.100 -0.233 0.000 0.952 265 R CB -0.477 29.634 30.300 -0.316 0.000 0.850 265 R HN 0.346 nan 8.270 nan 0.000 0.433 266 Y N 1.484 121.556 120.300 -0.381 0.000 2.081 266 Y HA -0.263 4.287 4.550 -0.000 0.000 0.280 266 Y C 2.057 177.591 175.900 -0.609 0.000 1.163 266 Y CA 1.366 59.054 58.100 -0.686 0.000 1.135 266 Y CB -0.704 37.567 38.460 -0.316 0.000 0.970 266 Y HN 0.074 nan 8.280 nan 0.000 0.498 267 D N -0.700 119.732 120.400 0.053 0.000 2.178 267 D HA -0.135 4.505 4.640 -0.001 0.000 0.201 267 D C 1.740 178.013 176.300 -0.045 0.000 0.980 267 D CA 0.965 55.068 54.000 0.172 0.000 0.842 267 D CB -0.287 40.778 40.800 0.441 0.000 0.948 267 D HN 0.274 nan 8.370 nan 0.000 0.472 268 N N 0.115 118.719 118.700 -0.159 0.000 2.331 268 N HA -0.070 4.670 4.740 -0.001 0.000 0.180 268 N C 1.716 176.993 175.510 -0.388 0.000 1.019 268 N CA 0.055 52.941 53.050 -0.274 0.000 0.881 268 N CB -0.225 38.150 38.487 -0.187 0.000 0.972 268 N HN 0.163 nan 8.380 nan 0.000 0.435 269 L N -0.117 120.796 121.223 -0.518 0.000 2.021 269 L HA -0.127 4.213 4.340 -0.001 0.000 0.215 269 L C 0.698 177.141 176.870 -0.712 0.000 1.074 269 L CA 1.863 56.240 54.840 -0.773 0.000 0.760 269 L CB -0.315 41.001 42.059 -1.239 0.000 0.889 269 L HN 0.026 nan 8.230 nan 0.000 0.433 270 F N -1.055 118.746 119.950 -0.247 0.000 2.724 270 F HA 0.307 4.833 4.527 -0.000 0.000 0.310 270 F C 0.470 176.114 175.800 -0.260 0.000 1.107 270 F CA -0.951 56.949 58.000 -0.167 0.000 1.218 270 F CB -0.261 38.722 39.000 -0.028 0.000 1.042 270 F HN -0.018 nan 8.300 nan 0.000 0.540 271 Q N 0.565 120.135 119.800 -0.382 0.000 2.439 271 Q HA -0.233 4.106 4.340 -0.001 0.000 0.325 271 Q C -0.085 175.586 176.000 -0.549 0.000 1.372 271 Q CA 1.072 56.287 55.803 -0.980 0.000 0.909 271 Q CB -2.215 26.052 28.738 -0.785 0.000 1.167 271 Q HN 0.638 nan 8.270 nan 0.000 0.418 272 C N -3.638 115.618 119.300 -0.074 0.000 3.321 272 C HA 0.711 5.171 4.460 -0.001 0.000 0.329 272 C C 0.447 175.671 174.990 0.390 0.000 1.394 272 C CA -0.466 58.702 59.018 0.249 0.000 1.291 272 C CB 2.256 30.107 27.740 0.185 0.000 1.606 272 C HN 0.461 nan 8.230 nan 0.000 0.463 273 S N 0.930 116.830 115.700 0.332 0.000 2.414 273 S HA 0.415 4.884 4.470 -0.001 0.000 0.290 273 S C -0.556 174.206 174.600 0.270 0.000 1.160 273 S CA -0.206 58.175 58.200 0.301 0.000 1.069 273 S CB -0.614 62.696 63.200 0.183 0.000 1.012 273 S HN 0.704 nan 8.310 nan 0.000 0.510 274 F N 8.888 128.916 119.950 0.130 0.000 2.502 274 F HA 0.354 4.881 4.527 -0.000 0.000 0.371 274 F C -1.740 174.047 175.800 -0.021 0.000 1.083 274 F CA -1.939 56.100 58.000 0.066 0.000 1.174 274 F CB 0.635 39.675 39.000 0.068 0.000 1.096 274 F HN 0.439 nan 8.300 nan 0.000 0.545 275 P HA 0.272 nan 4.420 nan 0.000 0.276 275 P C -1.742 175.314 177.300 -0.406 0.000 1.244 275 P CA 0.085 62.953 63.100 -0.386 0.000 0.801 275 P CB 1.402 32.912 31.700 -0.316 0.000 1.006 276 Y N -3.412 116.763 120.300 -0.207 0.000 2.774 276 Y HA 0.575 5.125 4.550 -0.000 0.000 0.346 276 Y C -1.620 174.202 175.900 -0.130 0.000 1.222 276 Y CA -1.169 56.811 58.100 -0.200 0.000 1.088 276 Y CB -0.194 38.232 38.460 -0.056 0.000 1.354 276 Y HN 0.220 nan 8.280 nan 0.000 0.455 277 S N 2.118 117.948 115.700 0.217 0.000 2.473 277 S HA 0.802 5.271 4.470 -0.001 0.000 0.307 277 S C -0.827 173.796 174.600 0.038 0.000 1.094 277 S CA -0.614 57.674 58.200 0.147 0.000 1.070 277 S CB 1.095 64.299 63.200 0.008 0.000 1.019 277 S HN 0.813 nan 8.310 nan 0.000 0.480 278 M N 1.406 120.952 119.600 -0.091 0.000 2.593 278 M HA 0.999 5.479 4.480 -0.001 0.000 0.290 278 M C -0.409 175.603 176.300 -0.481 0.000 1.244 278 M CA -0.432 54.466 55.300 -0.670 0.000 0.857 278 M CB 1.422 33.096 32.600 -1.543 0.000 1.738 278 M HN 0.604 nan 8.290 nan 0.000 0.461 279 G N -0.216 108.180 108.800 -0.674 0.000 2.608 279 G HA2 0.630 4.590 3.960 -0.001 0.000 0.291 279 G HA3 0.630 4.590 3.960 -0.001 0.000 0.291 279 G C -2.709 171.791 174.900 -0.666 0.000 1.425 279 G CA -0.874 43.952 45.100 -0.457 0.000 0.787 279 G HN 0.789 nan 8.290 nan 0.000 0.484 280 W N -0.238 120.856 121.300 -0.344 0.000 2.606 280 W HA 0.680 5.340 4.660 -0.001 0.000 0.332 280 W C -0.067 176.376 176.519 -0.127 0.000 1.052 280 W CA -0.538 56.613 57.345 -0.323 0.000 1.223 280 W CB 1.820 31.053 29.460 -0.378 0.000 1.383 280 W HN 0.439 nan 8.180 nan 0.000 0.524 281 H N 1.230 120.327 119.070 0.046 0.000 2.589 281 H HA 0.636 5.192 4.556 -0.001 0.000 0.335 281 H C 0.271 175.563 175.328 -0.061 0.000 1.019 281 H CA -0.798 55.286 56.048 0.061 0.000 1.213 281 H CB 1.605 31.416 29.762 0.082 0.000 1.472 281 H HN 0.640 nan 8.280 nan 0.000 0.508 282 G N 0.931 109.589 108.800 -0.236 0.000 2.727 282 G HA2 0.547 4.506 3.960 -0.001 0.000 0.289 282 G HA3 0.547 4.506 3.960 -0.001 0.000 0.289 282 G C -0.961 173.125 174.900 -1.357 0.000 1.418 282 G CA -0.579 44.226 45.100 -0.493 0.000 0.818 282 G HN 0.716 nan 8.290 nan 0.000 0.486 283 A N 0.712 122.789 122.820 -1.238 0.000 2.531 283 A HA 0.554 4.873 4.320 -0.001 0.000 0.236 283 A C -1.994 175.005 177.584 -0.976 0.000 1.062 283 A CA -0.368 50.785 52.037 -1.473 0.000 0.760 283 A CB -0.318 18.209 19.000 -0.788 0.000 0.995 283 A HN 0.390 nan 8.150 nan 0.000 0.501 284 P HA 0.241 nan 4.420 nan 0.000 0.274 284 P C -0.681 176.434 177.300 -0.309 0.000 1.237 284 P CA -0.119 62.875 63.100 -0.177 0.000 0.793 284 P CB 0.268 32.057 31.700 0.148 0.000 0.977 285 F N 1.850 121.767 119.950 -0.056 0.000 2.573 285 F HA 0.170 4.697 4.527 -0.000 0.000 0.349 285 F C 1.190 176.996 175.800 0.009 0.000 1.213 285 F CA -0.076 57.896 58.000 -0.046 0.000 1.300 285 F CB -0.710 38.255 39.000 -0.058 0.000 1.661 285 F HN 0.241 nan 8.300 nan 0.000 0.616 286 N N -0.184 118.586 118.700 0.117 0.000 2.200 286 N HA 0.170 4.909 4.740 -0.001 0.000 0.224 286 N C 1.270 176.834 175.510 0.090 0.000 1.179 286 N CA 0.235 53.358 53.050 0.121 0.000 0.877 286 N CB 0.386 38.950 38.487 0.128 0.000 1.072 286 N HN 0.428 nan 8.380 nan 0.000 0.519 287 G N -0.024 108.820 108.800 0.074 0.000 2.187 287 G HA2 -0.297 3.662 3.960 -0.001 0.000 0.261 287 G HA3 -0.297 3.662 3.960 -0.001 0.000 0.261 287 G C -0.337 174.594 174.900 0.051 0.000 1.000 287 G CA 0.614 45.748 45.100 0.056 0.000 0.718 287 G HN 0.496 nan 8.290 nan 0.000 0.519 288 E N -0.167 120.068 120.200 0.059 0.000 2.259 288 E HA 0.388 4.738 4.350 -0.001 0.000 0.257 288 E C -0.088 176.552 176.600 0.068 0.000 0.998 288 E CA -0.959 55.486 56.400 0.076 0.000 0.866 288 E CB 0.916 30.686 29.700 0.116 0.000 1.220 288 E HN 0.379 nan 8.360 nan 0.000 0.415 289 E N 1.310 121.563 120.200 0.088 0.000 2.238 289 E HA -0.006 4.343 4.350 -0.001 0.000 0.264 289 E C -0.047 176.631 176.600 0.130 0.000 1.136 289 E CA 0.126 56.574 56.400 0.080 0.000 0.929 289 E CB 0.086 29.848 29.700 0.103 0.000 1.010 289 E HN 0.221 nan 8.360 nan 0.000 0.440 290 N N 2.878 121.579 118.700 0.001 0.000 2.275 290 N HA -0.024 4.716 4.740 -0.001 0.000 0.236 290 N C 0.485 175.821 175.510 -0.289 0.000 1.154 290 N CA 0.097 53.054 53.050 -0.155 0.000 0.866 290 N CB 0.699 39.118 38.487 -0.114 0.000 1.093 290 N HN 0.508 nan 8.380 nan 0.000 0.515 291 Q N 0.043 119.705 119.800 -0.229 0.000 2.234 291 Q HA -0.178 4.161 4.340 -0.001 0.000 0.206 291 Q C 1.389 177.185 176.000 -0.339 0.000 0.980 291 Q CA 1.269 56.930 55.803 -0.236 0.000 0.869 291 Q CB -0.629 27.914 28.738 -0.324 0.000 0.912 291 Q HN 0.543 nan 8.270 nan 0.000 0.436 292 H N -1.316 117.485 119.070 -0.449 0.000 2.521 292 H HA -0.050 4.506 4.556 -0.001 0.000 0.286 292 H C -0.195 175.096 175.328 -0.062 0.000 1.034 292 H CA 0.150 56.021 56.048 -0.295 0.000 1.278 292 H CB -0.495 29.161 29.762 -0.176 0.000 1.386 292 H HN 0.261 nan 8.280 nan 0.000 0.567 293 W N 1.976 123.117 121.300 -0.266 0.000 2.184 293 W HA 0.306 4.966 4.660 -0.001 0.000 0.338 293 W C 0.109 176.736 176.519 0.179 0.000 1.257 293 W CA -0.173 57.153 57.345 -0.033 0.000 1.243 293 W CB 0.967 30.356 29.460 -0.117 0.000 1.122 293 W HN 0.097 nan 8.180 nan 0.000 0.585 294 Q N 2.975 123.097 119.800 0.536 0.000 2.275 294 Q HA 0.330 4.670 4.340 -0.001 0.000 0.258 294 Q C -1.459 174.928 176.000 0.645 0.000 0.960 294 Q CA -0.856 55.237 55.803 0.482 0.000 0.801 294 Q CB 1.266 30.166 28.738 0.270 0.000 1.302 294 Q HN 0.463 nan 8.270 nan 0.000 0.433 295 L N 5.349 126.857 121.223 0.476 0.000 2.514 295 L HA 0.370 4.710 4.340 -0.001 0.000 0.280 295 L C -0.880 176.329 176.870 0.565 0.000 1.223 295 L CA 1.001 56.099 54.840 0.430 0.000 0.864 295 L CB 0.228 42.445 42.059 0.264 0.000 1.118 295 L HN 0.851 nan 8.230 nan 0.000 0.494 296 H N 2.788 122.152 119.070 0.490 0.000 3.024 296 H HA 0.717 5.273 4.556 -0.001 0.000 0.324 296 H C -1.811 173.560 175.328 0.071 0.000 1.347 296 H CA -0.753 55.497 56.048 0.337 0.000 1.182 296 H CB 0.709 30.570 29.762 0.165 0.000 1.889 296 H HN 0.824 nan 8.280 nan 0.000 0.528 297 A N 2.179 124.870 122.820 -0.216 0.000 2.350 297 A HA 0.519 4.839 4.320 -0.001 0.000 0.324 297 A C -1.047 176.197 177.584 -0.568 0.000 1.118 297 A CA -0.742 50.795 52.037 -0.833 0.000 0.783 297 A CB 1.135 19.111 19.000 -1.707 0.000 1.236 297 A HN 0.719 nan 8.150 nan 0.000 0.457 298 H N 0.925 119.660 119.070 -0.558 0.000 2.469 298 H HA 0.512 5.067 4.556 -0.000 0.000 0.342 298 H C -1.634 173.176 175.328 -0.865 0.000 1.115 298 H CA -0.153 55.568 56.048 -0.545 0.000 1.204 298 H CB 1.445 30.760 29.762 -0.745 0.000 1.492 298 H HN 0.522 nan 8.280 nan 0.000 0.499 299 F N 2.368 122.026 119.950 -0.488 0.000 2.449 299 F HA 0.218 4.745 4.527 -0.000 0.000 0.342 299 F C -0.677 174.939 175.800 -0.307 0.000 1.127 299 F CA -0.734 57.008 58.000 -0.430 0.000 0.975 299 F CB 0.935 39.814 39.000 -0.201 0.000 1.146 299 F HN 0.386 nan 8.300 nan 0.000 0.444 300 Y N 3.896 124.190 120.300 -0.010 0.000 2.842 300 Y HA 0.413 4.962 4.550 -0.000 0.000 0.334 300 Y C -2.605 173.035 175.900 -0.433 0.000 1.019 300 Y CA -3.780 54.155 58.100 -0.275 0.000 1.258 300 Y CB 0.371 38.513 38.460 -0.531 0.000 1.106 300 Y HN 0.277 nan 8.280 nan 0.000 0.545 301 P HA 0.282 nan 4.420 nan 0.000 0.294 301 P C -2.226 174.934 177.300 -0.233 0.000 1.294 301 P CA -2.157 60.817 63.100 -0.211 0.000 0.827 301 P CB 2.139 33.758 31.700 -0.134 0.000 0.992 302 P HA 0.040 nan 4.420 nan 0.000 0.239 302 P C 0.331 177.641 177.300 0.016 0.000 1.188 302 P CA 0.441 63.453 63.100 -0.146 0.000 0.794 302 P CB 0.522 32.048 31.700 -0.291 0.000 0.937 303 L N 0.472 121.641 121.223 -0.090 0.000 2.490 303 L HA -0.004 4.335 4.340 -0.001 0.000 0.274 303 L C 1.773 178.880 176.870 0.394 0.000 1.201 303 L CA -0.019 54.872 54.840 0.084 0.000 0.869 303 L CB 0.283 42.413 42.059 0.118 0.000 1.123 303 L HN -0.043 nan 8.230 nan 0.000 0.484 304 L N 2.654 124.026 121.223 0.249 0.000 2.691 304 L HA 0.223 4.563 4.340 -0.001 0.000 0.185 304 L C 1.992 179.073 176.870 0.351 0.000 1.081 304 L CA 0.692 55.714 54.840 0.303 0.000 0.865 304 L CB -0.091 41.988 42.059 0.033 0.000 1.370 304 L HN 0.463 nan 8.230 nan 0.000 0.488 305 R N -0.262 120.245 120.500 0.012 0.000 2.189 305 R HA 0.336 4.676 4.340 -0.001 0.000 0.203 305 R C 0.241 176.331 176.300 -0.350 0.000 1.012 305 R CA 0.769 56.849 56.100 -0.033 0.000 1.015 305 R CB 0.325 30.560 30.300 -0.109 0.000 0.938 305 R HN 0.605 nan 8.270 nan 0.000 0.472 306 S N -2.489 112.683 115.700 -0.880 0.000 2.680 306 S HA 0.310 4.779 4.470 -0.001 0.000 0.276 306 S C 0.259 174.137 174.600 -1.204 0.000 1.189 306 S CA -0.323 56.986 58.200 -1.485 0.000 0.909 306 S CB 0.617 63.487 63.200 -0.549 0.000 1.227 306 S HN -0.046 nan 8.310 nan 0.000 0.501 307 A N 0.739 123.146 122.820 -0.687 0.000 2.067 307 A HA 0.195 4.515 4.320 -0.001 0.000 0.219 307 A C 1.793 179.280 177.584 -0.161 0.000 1.158 307 A CA 2.031 53.921 52.037 -0.244 0.000 0.661 307 A CB -1.222 17.736 19.000 -0.070 0.000 0.801 307 A HN 1.637 nan 8.150 nan 0.000 0.452 308 T N -4.339 110.111 114.554 -0.174 0.000 3.084 308 T HA 0.474 4.824 4.350 -0.001 0.000 0.270 308 T C -0.179 174.477 174.700 -0.073 0.000 1.008 308 T CA -0.040 62.013 62.100 -0.078 0.000 0.900 308 T CB 0.161 69.016 68.868 -0.022 0.000 1.084 308 T HN 0.015 nan 8.240 nan 0.000 0.538 309 V N 3.017 122.825 119.914 -0.177 0.000 2.447 309 V HA 0.557 4.676 4.120 -0.001 0.000 0.292 309 V C -0.092 175.842 176.094 -0.268 0.000 1.021 309 V CA -1.244 60.908 62.300 -0.246 0.000 0.850 309 V CB 1.561 33.173 31.823 -0.351 0.000 1.005 309 V HN 0.603 nan 8.190 nan 0.000 0.426 310 R N 2.895 123.243 120.500 -0.253 0.000 2.700 310 R HA 0.814 5.154 4.340 -0.001 0.000 0.253 310 R C -0.474 175.668 176.300 -0.263 0.000 1.091 310 R CA -1.026 54.932 56.100 -0.237 0.000 1.104 310 R CB 1.312 31.419 30.300 -0.321 0.000 1.202 310 R HN 0.405 nan 8.270 nan 0.000 0.532 311 K N 0.738 121.062 120.400 -0.126 0.000 2.174 311 K HA 0.260 4.580 4.320 -0.001 0.000 0.275 311 K C -1.666 174.869 176.600 -0.108 0.000 1.015 311 K CA -0.201 56.048 56.287 -0.063 0.000 0.933 311 K CB 0.656 33.157 32.500 0.001 0.000 1.025 311 K HN 0.468 nan 8.250 nan 0.000 0.463 312 F N 3.854 123.798 119.950 -0.009 0.000 2.467 312 F HA 0.404 4.930 4.527 -0.000 0.000 0.336 312 F C -0.135 175.637 175.800 -0.046 0.000 1.123 312 F CA -0.853 57.175 58.000 0.047 0.000 0.964 312 F CB 1.636 40.707 39.000 0.118 0.000 1.136 312 F HN 0.202 nan 8.300 nan 0.000 0.447 313 M N 5.994 125.639 119.600 0.074 0.000 2.495 313 M HA 0.312 4.792 4.480 -0.001 0.000 0.346 313 M C 0.031 176.376 176.300 0.076 0.000 1.251 313 M CA -0.179 55.092 55.300 -0.049 0.000 1.249 313 M CB 0.093 32.563 32.600 -0.216 0.000 1.229 313 M HN 0.554 nan 8.290 nan 0.000 0.450 314 V N 0.640 120.617 119.914 0.105 0.000 7.035 314 V HA 0.763 4.882 4.120 -0.001 0.000 0.234 314 V C 1.521 177.653 176.094 0.063 0.000 1.636 314 V CA 0.379 62.740 62.300 0.102 0.000 0.731 314 V CB -0.767 31.133 31.823 0.129 0.000 1.817 314 V HN 0.560 nan 8.190 nan 0.000 0.333 315 G N -0.795 108.046 108.800 0.068 0.000 2.812 315 G HA2 -0.391 3.569 3.960 -0.001 0.000 0.218 315 G HA3 -0.391 3.569 3.960 -0.001 0.000 0.218 315 G C 1.438 176.376 174.900 0.063 0.000 1.287 315 G CA 2.162 47.298 45.100 0.061 0.000 0.796 315 G HN 0.888 nan 8.290 nan 0.000 0.649 316 Y N 1.998 122.296 120.300 -0.003 0.000 2.165 316 Y HA -0.115 4.434 4.550 -0.001 0.000 0.286 316 Y C 2.980 178.868 175.900 -0.019 0.000 1.155 316 Y CA 2.391 60.485 58.100 -0.010 0.000 1.164 316 Y CB -0.285 38.169 38.460 -0.011 0.000 0.978 316 Y HN 0.404 nan 8.280 nan 0.000 0.513 317 E N -0.179 120.040 120.200 0.032 0.000 2.085 317 E HA -0.239 4.111 4.350 -0.001 0.000 0.194 317 E C 2.111 178.626 176.600 -0.140 0.000 0.994 317 E CA 2.329 58.688 56.400 -0.068 0.000 0.801 317 E CB -0.342 29.338 29.700 -0.033 0.000 0.743 317 E HN 0.615 nan 8.360 nan 0.000 0.453 318 M N -0.569 118.974 119.600 -0.094 0.000 2.288 318 M HA 0.006 4.486 4.480 -0.001 0.000 0.266 318 M C 1.486 177.717 176.300 -0.115 0.000 1.072 318 M CA 0.810 56.060 55.300 -0.084 0.000 1.132 318 M CB 0.071 32.650 32.600 -0.035 0.000 1.386 318 M HN 0.022 nan 8.290 nan 0.000 0.432 319 L N -0.287 120.847 121.223 -0.149 0.000 2.446 319 L HA 0.179 4.518 4.340 -0.001 0.000 0.219 319 L C 1.920 178.644 176.870 -0.242 0.000 1.116 319 L CA 1.087 55.835 54.840 -0.153 0.000 0.844 319 L CB -0.843 41.146 42.059 -0.117 0.000 0.970 319 L HN 0.338 nan 8.230 nan 0.000 0.457 320 A N -0.493 122.068 122.820 -0.431 0.000 1.808 320 A HA 0.284 4.603 4.320 -0.001 0.000 0.190 320 A C 0.268 177.603 177.584 -0.415 0.000 1.822 320 A CA 0.124 51.849 52.037 -0.519 0.000 1.090 320 A CB 0.983 19.365 19.000 -1.030 0.000 1.004 320 A HN 0.210 nan 8.150 nan 0.000 0.602 321 E N -0.550 119.323 120.200 -0.544 0.000 2.388 321 E HA 0.397 4.747 4.350 -0.001 0.000 0.282 321 E C -1.352 175.223 176.600 -0.043 0.000 1.026 321 E CA -0.476 55.824 56.400 -0.166 0.000 0.820 321 E CB 1.021 30.715 29.700 -0.010 0.000 1.226 321 E HN 0.159 nan 8.360 nan 0.000 0.432 322 T N 2.892 117.427 114.554 -0.031 0.000 2.946 322 T HA 0.056 4.406 4.350 -0.001 0.000 0.311 322 T C -0.333 174.377 174.700 0.017 0.000 1.063 322 T CA 0.133 62.201 62.100 -0.053 0.000 1.139 322 T CB 0.701 69.499 68.868 -0.117 0.000 0.994 322 T HN 0.361 nan 8.240 nan 0.000 0.547 323 Q N 1.793 121.579 119.800 -0.024 0.000 2.421 323 Q HA 0.445 4.784 4.340 -0.001 0.000 0.280 323 Q C -1.230 174.705 176.000 -0.108 0.000 1.085 323 Q CA -0.964 54.827 55.803 -0.020 0.000 0.807 323 Q CB 2.169 30.938 28.738 0.051 0.000 1.405 323 Q HN 0.887 nan 8.270 nan 0.000 0.419 324 R N 0.930 121.364 120.500 -0.110 0.000 2.744 324 R HA 0.537 4.877 4.340 -0.001 0.000 0.279 324 R C -0.744 175.488 176.300 -0.113 0.000 0.977 324 R CA -0.694 55.328 56.100 -0.129 0.000 0.906 324 R CB 1.211 31.430 30.300 -0.136 0.000 1.197 324 R HN 0.425 nan 8.270 nan 0.000 0.463 325 D N 2.352 122.687 120.400 -0.108 0.000 2.349 325 D HA 0.144 4.783 4.640 -0.001 0.000 0.214 325 D C 0.469 176.709 176.300 -0.099 0.000 1.063 325 D CA 0.382 54.330 54.000 -0.087 0.000 0.847 325 D CB 0.430 41.190 40.800 -0.066 0.000 0.933 325 D HN 0.468 nan 8.370 nan 0.000 0.513 326 L N -2.158 118.994 121.223 -0.119 0.000 2.540 326 L HA 0.538 4.878 4.340 -0.001 0.000 0.256 326 L C -0.352 176.457 176.870 -0.101 0.000 1.001 326 L CA -1.013 53.758 54.840 -0.114 0.000 0.843 326 L CB 1.969 43.958 42.059 -0.118 0.000 1.436 326 L HN -0.247 nan 8.230 nan 0.000 0.410 327 T N -1.471 113.045 114.554 -0.064 0.000 2.874 327 T HA 0.580 4.929 4.350 -0.001 0.000 0.281 327 T C 1.221 175.906 174.700 -0.024 0.000 0.994 327 T CA 0.022 62.110 62.100 -0.019 0.000 1.015 327 T CB 1.649 70.544 68.868 0.044 0.000 1.028 327 T HN 0.957 nan 8.240 nan 0.000 0.523 328 A N 1.196 124.010 122.820 -0.010 0.000 1.908 328 A HA -0.085 4.234 4.320 -0.001 0.000 0.218 328 A C 2.143 179.744 177.584 0.029 0.000 1.181 328 A CA 1.890 53.924 52.037 -0.005 0.000 0.627 328 A CB -1.077 17.915 19.000 -0.013 0.000 0.818 328 A HN 0.939 nan 8.150 nan 0.000 0.445 329 E N 0.035 120.264 120.200 0.049 0.000 2.051 329 E HA -0.207 4.143 4.350 -0.001 0.000 0.192 329 E C 2.214 178.838 176.600 0.040 0.000 0.991 329 E CA 1.671 58.102 56.400 0.052 0.000 0.799 329 E CB -0.361 29.379 29.700 0.067 0.000 0.748 329 E HN 0.761 nan 8.360 nan 0.000 0.449 330 Q N -0.002 119.815 119.800 0.028 0.000 2.096 330 Q HA -0.139 4.201 4.340 -0.001 0.000 0.204 330 Q C 2.247 178.290 176.000 0.072 0.000 0.982 330 Q CA 1.474 57.297 55.803 0.032 0.000 0.850 330 Q CB -0.262 28.479 28.738 0.005 0.000 0.901 330 Q HN 0.330 nan 8.270 nan 0.000 0.422 331 A N 1.074 123.929 122.820 0.057 0.000 1.902 331 A HA -0.131 4.189 4.320 -0.001 0.000 0.217 331 A C 2.320 180.032 177.584 0.213 0.000 1.181 331 A CA 1.569 53.703 52.037 0.162 0.000 0.623 331 A CB -0.873 18.116 19.000 -0.019 0.000 0.818 331 A HN 0.407 nan 8.150 nan 0.000 0.443 332 A N -0.087 122.798 122.820 0.109 0.000 1.908 332 A HA -0.211 4.109 4.320 -0.001 0.000 0.218 332 A C 1.964 179.568 177.584 0.034 0.000 1.181 332 A CA 2.313 54.388 52.037 0.063 0.000 0.627 332 A CB -0.546 18.474 19.000 0.033 0.000 0.818 332 A HN 0.602 nan 8.150 nan 0.000 0.445 333 E N 0.194 120.417 120.200 0.039 0.000 2.058 333 E HA -0.209 4.141 4.350 -0.001 0.000 0.194 333 E C 2.158 178.759 176.600 0.003 0.000 0.997 333 E CA 1.607 58.017 56.400 0.016 0.000 0.801 333 E CB -0.207 29.506 29.700 0.021 0.000 0.746 333 E HN 0.489 nan 8.360 nan 0.000 0.450 334 R N 0.106 120.631 120.500 0.041 0.000 2.105 334 R HA -0.106 4.233 4.340 -0.001 0.000 0.239 334 R C 2.609 178.838 176.300 -0.118 0.000 1.135 334 R CA 1.291 57.386 56.100 -0.008 0.000 0.967 334 R CB -0.881 29.480 30.300 0.102 0.000 0.861 334 R HN 0.337 nan 8.270 nan 0.000 0.442 335 L N 0.267 121.434 121.223 -0.093 0.000 2.093 335 L HA -0.102 4.238 4.340 -0.001 0.000 0.208 335 L C 2.731 179.500 176.870 -0.169 0.000 1.085 335 L CA 1.238 55.967 54.840 -0.184 0.000 0.755 335 L CB -0.319 41.656 42.059 -0.140 0.000 0.904 335 L HN 0.112 nan 8.230 nan 0.000 0.435 336 R N -0.289 120.146 120.500 -0.108 0.000 2.148 336 R HA -0.070 4.270 4.340 -0.001 0.000 0.227 336 R C 2.243 178.489 176.300 -0.091 0.000 1.103 336 R CA 1.019 57.063 56.100 -0.094 0.000 0.983 336 R CB -0.268 29.995 30.300 -0.062 0.000 0.874 336 R HN 0.326 nan 8.270 nan 0.000 0.451 337 A N 0.993 123.757 122.820 -0.094 0.000 2.121 337 A HA -0.020 4.300 4.320 -0.001 0.000 0.218 337 A C 1.201 178.722 177.584 -0.106 0.000 1.154 337 A CA 0.663 52.648 52.037 -0.087 0.000 0.679 337 A CB -0.227 18.727 19.000 -0.077 0.000 0.795 337 A HN 0.153 nan 8.150 nan 0.000 0.458 338 V N -3.335 116.495 119.914 -0.140 0.000 3.096 338 V HA 0.660 4.780 4.120 -0.001 0.000 0.319 338 V C 0.492 176.514 176.094 -0.119 0.000 1.082 338 V CA -0.604 61.609 62.300 -0.145 0.000 1.022 338 V CB 1.150 32.850 31.823 -0.205 0.000 1.103 338 V HN 0.139 nan 8.190 nan 0.000 0.455 339 S N 0.778 116.418 115.700 -0.100 0.000 2.564 339 S HA 0.138 4.608 4.470 -0.001 0.000 0.278 339 S C 0.700 175.252 174.600 -0.080 0.000 1.333 339 S CA 0.219 58.374 58.200 -0.074 0.000 1.048 339 S CB 0.424 63.595 63.200 -0.049 0.000 0.900 339 S HN 1.106 nan 8.310 nan 0.000 0.505 340 D N 3.129 123.489 120.400 -0.067 0.000 2.328 340 D HA 0.073 4.713 4.640 -0.001 0.000 0.226 340 D C 0.157 176.440 176.300 -0.028 0.000 1.066 340 D CA 0.111 54.071 54.000 -0.066 0.000 0.861 340 D CB -0.354 40.400 40.800 -0.076 0.000 0.912 340 D HN 0.452 nan 8.370 nan 0.000 0.521 341 I N 1.575 122.136 120.570 -0.015 0.000 2.304 341 I HA 0.058 4.228 4.170 -0.001 0.000 0.291 341 I C 0.585 176.727 176.117 0.040 0.000 1.018 341 I CA -0.903 60.407 61.300 0.016 0.000 1.260 341 I CB 0.732 38.738 38.000 0.011 0.000 1.390 341 I HN 0.037 nan 8.210 nan 0.000 0.475 342 H N 7.384 126.451 119.070 -0.005 0.000 3.192 342 H HA -0.129 4.427 4.556 -0.001 0.000 0.295 342 H C 0.940 176.262 175.328 -0.011 0.000 0.943 342 H CA 0.510 56.556 56.048 -0.002 0.000 1.416 342 H CB 0.642 30.366 29.762 -0.064 0.000 1.434 342 H HN 0.640 nan 8.280 nan 0.000 0.565 343 F N 4.911 124.545 119.950 -0.527 0.000 2.380 343 F HA -0.165 4.361 4.527 -0.001 0.000 0.299 343 F C 0.863 176.659 175.800 -0.008 0.000 1.064 343 F CA 0.931 58.785 58.000 -0.243 0.000 1.432 343 F CB -0.146 38.705 39.000 -0.247 0.000 1.089 343 F HN 0.449 nan 8.300 nan 0.000 0.562 344 R N 0.332 120.696 120.500 -0.227 0.000 2.674 344 R HA 0.388 4.728 4.340 -0.001 0.000 0.270 344 R C -0.709 175.587 176.300 -0.007 0.000 1.492 344 R CA -0.496 55.526 56.100 -0.129 0.000 1.624 344 R CB 0.186 30.306 30.300 -0.300 0.000 1.307 344 R HN 0.270 nan 8.270 nan 0.000 0.683 345 E N 0.000 120.215 120.200 0.025 0.000 2.725 345 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 345 E CA 0.000 56.401 56.400 0.001 0.000 0.976 345 E CB 0.000 29.714 29.700 0.024 0.000 0.812 345 E HN 0.000 nan 8.360 nan 0.000 0.440