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 2bs4_1_E DATA FIRST_RESID 1 DATA SEQUENCE MGRMLTIRVF KYDPQSAVSK PHFQEYKIEE APSMTIFIVL NMIRETYDPD DATA SEQUENCE LNFDFVCRAG ICGSCGMMIN GRPSLACRTL TKDFEDGVIT LLPLPAFKLI DATA SEQUENCE KDLSVDTGNW FNGMSQRVES WIHAQKEHDI SKLEERIEPE VAQEVFELDR DATA SEQUENCE CIECGCCIAA CGTKIMREDF VGAAGLNRVV RFMIDPHDER TDEDYYELIG DATA SEQUENCE DDDGVFGCMT LLACHDVCPK NLPLQSKIAY LRRKMVSVN 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.309 176.300 0.014 0.000 1.140 1 M CA 0.000 55.309 55.300 0.015 0.000 0.988 1 M CB 0.000 32.609 32.600 0.015 0.000 1.302 2 G N 2.144 110.953 108.800 0.015 0.000 3.104 2 G HA2 0.482 4.319 3.960 -0.204 0.000 0.237 2 G HA3 0.482 4.319 3.960 -0.204 0.000 0.237 2 G C -0.204 174.706 174.900 0.017 0.000 1.035 2 G CA 0.435 45.545 45.100 0.016 0.000 0.844 2 G HN 1.154 nan 8.290 nan 0.000 0.531 3 R N -1.273 119.237 120.500 0.016 0.000 7.902 3 R HA -0.101 4.117 4.340 -0.204 0.000 0.230 3 R C -1.406 174.901 176.300 0.013 0.000 0.843 3 R CA -0.673 55.436 56.100 0.015 0.000 1.872 3 R CB -1.311 29.000 30.300 0.019 0.000 1.211 3 R HN -0.049 nan 8.270 nan 0.000 0.925 4 M N 3.706 123.312 119.600 0.009 0.000 2.146 4 M HA 0.319 4.677 4.480 -0.204 0.000 0.352 4 M C -0.127 176.172 176.300 -0.003 0.000 1.343 4 M CA -0.243 55.059 55.300 0.003 0.000 1.115 4 M CB 0.482 33.084 32.600 0.003 0.000 1.657 4 M HN 0.523 nan 8.290 nan 0.000 0.471 5 L N 2.949 124.165 121.223 -0.012 0.000 2.289 5 L HA 0.406 4.623 4.340 -0.204 0.000 0.285 5 L C 0.392 177.241 176.870 -0.034 0.000 1.049 5 L CA -0.458 54.369 54.840 -0.023 0.000 0.804 5 L CB 1.322 43.363 42.059 -0.030 0.000 1.195 5 L HN 0.600 nan 8.230 nan 0.000 0.428 6 T N 4.383 118.914 114.554 -0.038 0.000 2.733 6 T HA 0.444 4.672 4.350 -0.204 0.000 0.294 6 T C 0.020 174.694 174.700 -0.044 0.000 0.956 6 T CA -0.299 61.777 62.100 -0.040 0.000 0.987 6 T CB 0.661 69.503 68.868 -0.043 0.000 0.920 6 T HN 0.182 nan 8.240 nan 0.000 0.470 7 I N 4.413 124.980 120.570 -0.005 0.000 2.337 7 I HA 0.311 4.359 4.170 -0.204 0.000 0.285 7 I C 0.579 176.753 176.117 0.096 0.000 1.041 7 I CA -0.541 60.779 61.300 0.033 0.000 1.199 7 I CB 0.614 38.656 38.000 0.071 0.000 1.370 7 I HN 0.424 nan 8.210 nan 0.000 0.470 8 R N 4.754 125.274 120.500 0.033 0.000 2.221 8 R HA 0.610 4.827 4.340 -0.204 0.000 0.327 8 R C -0.727 175.687 176.300 0.191 0.000 1.033 8 R CA -0.507 55.627 56.100 0.056 0.000 0.887 8 R CB 1.727 31.973 30.300 -0.089 0.000 1.057 8 R HN 0.303 nan 8.270 nan 0.000 0.455 9 V N 4.698 124.794 119.914 0.303 0.000 2.540 9 V HA 0.252 4.250 4.120 -0.204 0.000 0.302 9 V C -0.426 175.878 176.094 0.351 0.000 1.035 9 V CA -0.943 61.568 62.300 0.352 0.000 0.873 9 V CB 1.569 33.622 31.823 0.382 0.000 0.992 9 V HN 0.588 nan 8.190 nan 0.000 0.428 10 F N 5.446 125.495 119.950 0.165 0.000 2.504 10 F HA 0.459 4.879 4.527 -0.179 0.000 0.369 10 F C 0.298 176.015 175.800 -0.139 0.000 1.082 10 F CA 0.248 58.162 58.000 -0.142 0.000 1.216 10 F CB 0.232 39.169 39.000 -0.106 0.000 1.108 10 F HN 0.398 nan 8.300 nan 0.000 0.554 11 K N 6.328 126.146 120.400 -0.970 0.000 2.443 11 K HA 0.420 4.618 4.320 -0.204 0.000 0.252 11 K C -2.039 174.105 176.600 -0.759 0.000 0.933 11 K CA -1.026 54.863 56.287 -0.663 0.000 0.792 11 K CB 2.549 34.743 32.500 -0.509 0.000 1.185 11 K HN 0.630 nan 8.250 nan 0.000 0.425 12 Y N 1.606 121.626 120.300 -0.467 0.000 2.337 12 Y HA 0.118 4.671 4.550 0.005 0.000 0.318 12 Y C -2.073 173.802 175.900 -0.041 0.000 1.258 12 Y CA -1.415 56.529 58.100 -0.259 0.000 1.132 12 Y CB 1.320 39.602 38.460 -0.296 0.000 1.307 12 Y HN 0.603 nan 8.280 nan 0.000 0.428 13 D N 8.703 128.843 120.400 -0.433 0.000 2.477 13 D HA 0.395 4.912 4.640 -0.204 0.000 0.239 13 D C -1.968 173.943 176.300 -0.649 0.000 1.102 13 D CA -2.406 51.356 54.000 -0.397 0.000 0.901 13 D CB 1.804 42.501 40.800 -0.172 0.000 1.026 13 D HN 0.348 nan 8.370 nan 0.000 0.515 14 P HA -0.140 nan 4.420 nan 0.000 0.225 14 P C 0.778 177.943 177.300 -0.225 0.000 1.148 14 P CA 0.833 63.608 63.100 -0.542 0.000 0.779 14 P CB 0.451 31.975 31.700 -0.292 0.000 0.780 15 Q N -0.631 119.064 119.800 -0.174 0.000 2.444 15 Q HA 0.091 4.308 4.340 -0.204 0.000 0.206 15 Q C 0.694 176.650 176.000 -0.073 0.000 0.948 15 Q CA 0.192 55.941 55.803 -0.091 0.000 0.946 15 Q CB 0.141 28.839 28.738 -0.066 0.000 1.027 15 Q HN 0.085 nan 8.270 nan 0.000 0.513 16 S N -0.657 114.985 115.700 -0.096 0.000 2.449 16 S HA 0.496 4.844 4.470 -0.204 0.000 0.310 16 S C 0.623 175.205 174.600 -0.029 0.000 1.096 16 S CA -0.360 57.807 58.200 -0.054 0.000 1.095 16 S CB 1.449 64.619 63.200 -0.050 0.000 1.007 16 S HN 0.274 nan 8.310 nan 0.000 0.474 17 A N 4.023 126.839 122.820 -0.007 0.000 2.019 17 A HA -0.014 4.184 4.320 -0.204 0.000 0.219 17 A C 1.876 179.476 177.584 0.026 0.000 1.164 17 A CA 1.783 53.828 52.037 0.014 0.000 0.644 17 A CB -0.812 18.195 19.000 0.011 0.000 0.805 17 A HN 1.481 nan 8.150 nan 0.000 0.449 18 V N -2.707 117.217 119.914 0.017 0.000 3.541 18 V HA 0.170 4.167 4.120 -0.204 0.000 0.267 18 V C 0.998 177.113 176.094 0.035 0.000 1.213 18 V CA 0.673 62.984 62.300 0.019 0.000 1.149 18 V CB -0.953 30.874 31.823 0.006 0.000 0.822 18 V HN 0.370 nan 8.190 nan 0.000 0.462 19 S N 1.798 117.531 115.700 0.054 0.000 2.584 19 S HA 0.534 4.881 4.470 -0.204 0.000 0.273 19 S C -0.198 174.546 174.600 0.241 0.000 1.311 19 S CA -0.627 57.639 58.200 0.109 0.000 1.034 19 S CB 0.467 63.699 63.200 0.054 0.000 0.939 19 S HN 0.819 nan 8.310 nan 0.000 0.513 20 K N 3.467 124.012 120.400 0.241 0.000 2.469 20 K HA 0.532 4.730 4.320 -0.204 0.000 0.254 20 K C -3.166 173.496 176.600 0.104 0.000 0.939 20 K CA -2.342 54.042 56.287 0.160 0.000 0.812 20 K CB 1.485 34.001 32.500 0.026 0.000 1.301 20 K HN 0.343 nan 8.250 nan 0.000 0.433 21 P HA -0.055 nan 4.420 nan 0.000 0.263 21 P C -0.952 176.196 177.300 -0.254 0.000 1.195 21 P CA 0.749 63.555 63.100 -0.491 0.000 0.762 21 P CB 0.225 31.560 31.700 -0.608 0.000 0.799 22 H N 0.788 119.517 119.070 -0.569 0.000 2.932 22 H HA 0.428 4.836 4.556 -0.247 0.000 0.307 22 H C -1.704 173.292 175.328 -0.554 0.000 1.391 22 H CA -0.800 54.997 56.048 -0.419 0.000 1.130 22 H CB -0.035 29.613 29.762 -0.189 0.000 1.836 22 H HN 0.129 nan 8.280 nan 0.000 0.522 23 F N 0.249 120.142 119.950 -0.095 0.000 2.483 23 F HA 0.525 4.947 4.527 -0.175 0.000 0.329 23 F C 0.427 176.194 175.800 -0.055 0.000 1.064 23 F CA -0.538 57.394 58.000 -0.112 0.000 0.986 23 F CB 2.147 41.139 39.000 -0.012 0.000 1.218 23 F HN 0.534 nan 8.300 nan 0.000 0.484 24 Q N 1.079 120.949 119.800 0.115 0.000 2.359 24 Q HA 0.404 4.621 4.340 -0.204 0.000 0.274 24 Q C -1.635 174.227 176.000 -0.229 0.000 1.074 24 Q CA -0.691 55.071 55.803 -0.069 0.000 0.810 24 Q CB 2.247 30.909 28.738 -0.127 0.000 1.342 24 Q HN 0.679 nan 8.270 nan 0.000 0.427 25 E N 1.713 121.687 120.200 -0.377 0.000 2.207 25 E HA 0.444 4.672 4.350 -0.204 0.000 0.270 25 E C -1.558 174.671 176.600 -0.618 0.000 0.927 25 E CA -0.544 55.650 56.400 -0.343 0.000 0.799 25 E CB 1.473 31.077 29.700 -0.160 0.000 1.172 25 E HN 0.414 nan 8.360 nan 0.000 0.404 26 Y N 0.402 120.650 120.300 -0.087 0.000 2.512 26 Y HA 0.373 4.797 4.550 -0.211 0.000 0.348 26 Y C -0.177 175.601 175.900 -0.202 0.000 0.990 26 Y CA -1.168 56.819 58.100 -0.187 0.000 1.033 26 Y CB 1.557 39.860 38.460 -0.261 0.000 1.259 26 Y HN 0.081 nan 8.280 nan 0.000 0.461 27 K N 3.801 124.134 120.400 -0.112 0.000 2.389 27 K HA 0.461 4.659 4.320 -0.204 0.000 0.261 27 K C -1.206 175.308 176.600 -0.143 0.000 1.014 27 K CA -0.278 55.953 56.287 -0.092 0.000 0.920 27 K CB 1.252 33.727 32.500 -0.043 0.000 1.149 27 K HN 0.516 nan 8.250 nan 0.000 0.444 28 I N 1.504 122.012 120.570 -0.103 0.000 2.493 28 I HA 0.259 4.307 4.170 -0.204 0.000 0.298 28 I C 0.391 176.494 176.117 -0.023 0.000 0.998 28 I CA -0.740 60.513 61.300 -0.079 0.000 1.137 28 I CB 1.870 39.813 38.000 -0.095 0.000 1.310 28 I HN 0.523 nan 8.210 nan 0.000 0.445 29 E N 4.824 125.028 120.200 0.006 0.000 2.167 29 E HA 0.137 4.365 4.350 -0.204 0.000 0.284 29 E C -0.135 176.470 176.600 0.010 0.000 1.016 29 E CA -0.437 55.971 56.400 0.014 0.000 0.817 29 E CB 1.047 30.764 29.700 0.027 0.000 1.080 29 E HN 0.597 nan 8.360 nan 0.000 0.397 30 E N 2.789 122.995 120.200 0.010 0.000 2.467 30 E HA 0.169 4.396 4.350 -0.204 0.000 0.264 30 E C -1.186 175.422 176.600 0.014 0.000 1.020 30 E CA 0.110 56.518 56.400 0.013 0.000 0.945 30 E CB 0.674 30.388 29.700 0.023 0.000 0.942 30 E HN 0.513 nan 8.360 nan 0.000 0.449 31 A N 4.359 127.187 122.820 0.013 0.000 2.532 31 A HA 0.621 4.819 4.320 -0.204 0.000 0.290 31 A C -2.625 174.967 177.584 0.014 0.000 1.143 31 A CA -1.602 50.442 52.037 0.012 0.000 0.728 31 A CB 1.253 20.257 19.000 0.006 0.000 1.317 31 A HN 0.551 nan 8.150 nan 0.000 0.414 32 P HA 0.281 nan 4.420 nan 0.000 0.268 32 P C 0.084 177.393 177.300 0.015 0.000 1.204 32 P CA 0.790 63.898 63.100 0.014 0.000 0.768 32 P CB 0.820 32.526 31.700 0.010 0.000 0.842 33 S N 0.008 115.718 115.700 0.018 0.000 3.473 33 S HA -0.235 4.112 4.470 -0.204 0.000 0.339 33 S C 0.372 174.988 174.600 0.027 0.000 1.148 33 S CA 0.524 58.737 58.200 0.021 0.000 0.969 33 S CB -1.645 61.565 63.200 0.017 0.000 0.936 33 S HN 0.631 nan 8.310 nan 0.000 0.530 34 M N 2.392 122.009 119.600 0.028 0.000 2.219 34 M HA 0.246 4.603 4.480 -0.204 0.000 0.353 34 M C 0.722 177.049 176.300 0.044 0.000 1.304 34 M CA 0.525 55.841 55.300 0.026 0.000 1.115 34 M CB 0.536 33.147 32.600 0.018 0.000 1.664 34 M HN 0.450 nan 8.290 nan 0.000 0.459 35 T N 1.734 116.313 114.554 0.042 0.000 2.927 35 T HA 0.444 4.671 4.350 -0.204 0.000 0.286 35 T C 1.051 175.774 174.700 0.037 0.000 1.040 35 T CA -1.147 60.993 62.100 0.067 0.000 1.010 35 T CB 0.978 69.902 68.868 0.092 0.000 1.177 35 T HN 0.584 nan 8.240 nan 0.000 0.546 36 I N 0.085 120.696 120.570 0.069 0.000 2.676 36 I HA 0.039 4.087 4.170 -0.204 0.000 0.259 36 I C 1.904 178.000 176.117 -0.034 0.000 1.194 36 I CA 0.806 62.125 61.300 0.032 0.000 1.473 36 I CB -1.442 36.613 38.000 0.093 0.000 1.096 36 I HN 0.672 nan 8.210 nan 0.000 0.443 37 F N 2.385 122.184 119.950 -0.253 0.000 2.075 37 F HA -0.222 4.182 4.527 -0.205 0.000 0.297 37 F C 2.411 177.908 175.800 -0.505 0.000 1.113 37 F CA 1.673 59.232 58.000 -0.734 0.000 1.218 37 F CB -0.306 38.272 39.000 -0.703 0.000 0.984 37 F HN -0.128 nan 8.300 nan 0.000 0.472 38 I N 0.231 120.556 120.570 -0.409 0.000 2.118 38 I HA -0.278 3.770 4.170 -0.204 0.000 0.241 38 I C 2.562 178.471 176.117 -0.346 0.000 1.070 38 I CA 1.393 62.450 61.300 -0.406 0.000 1.327 38 I CB -1.678 36.234 38.000 -0.147 0.000 1.034 38 I HN 0.087 nan 8.210 nan 0.000 0.405 39 V N 1.168 120.939 119.914 -0.239 0.000 2.231 39 V HA -0.291 3.707 4.120 -0.204 0.000 0.248 39 V C 2.674 178.611 176.094 -0.261 0.000 1.054 39 V CA 1.762 63.943 62.300 -0.198 0.000 1.015 39 V CB -0.642 31.093 31.823 -0.147 0.000 0.638 39 V HN 0.338 nan 8.190 nan 0.000 0.444 40 L N 0.101 121.112 121.223 -0.353 0.000 2.079 40 L HA -0.203 4.014 4.340 -0.204 0.000 0.210 40 L C 2.454 179.112 176.870 -0.353 0.000 1.081 40 L CA 1.594 56.151 54.840 -0.471 0.000 0.752 40 L CB -0.716 40.843 42.059 -0.832 0.000 0.896 40 L HN 0.435 nan 8.230 nan 0.000 0.433 41 N N -0.421 118.032 118.700 -0.413 0.000 2.270 41 N HA -0.123 4.495 4.740 -0.204 0.000 0.181 41 N C 1.923 177.366 175.510 -0.112 0.000 1.016 41 N CA 1.154 54.072 53.050 -0.221 0.000 0.870 41 N CB -0.022 38.183 38.487 -0.469 0.000 0.979 41 N HN 0.360 nan 8.380 nan 0.000 0.431 42 M N 0.577 120.095 119.600 -0.136 0.000 2.067 42 M HA -0.098 4.259 4.480 -0.204 0.000 0.260 42 M C 2.012 178.365 176.300 0.090 0.000 1.069 42 M CA 1.346 56.633 55.300 -0.021 0.000 1.117 42 M CB -0.209 32.385 32.600 -0.010 0.000 1.334 42 M HN 0.041 nan 8.290 nan 0.000 0.407 43 I N -0.542 120.038 120.570 0.017 0.000 2.208 43 I HA -0.354 3.694 4.170 -0.204 0.000 0.245 43 I C 2.588 178.756 176.117 0.084 0.000 1.097 43 I CA 1.410 62.719 61.300 0.016 0.000 1.363 43 I CB -0.568 37.208 38.000 -0.372 0.000 1.051 43 I HN 0.337 nan 8.210 nan 0.000 0.413 44 R N 1.548 122.107 120.500 0.099 0.000 2.070 44 R HA -0.190 4.028 4.340 -0.204 0.000 0.232 44 R C 2.011 178.355 176.300 0.074 0.000 1.138 44 R CA 1.875 58.055 56.100 0.133 0.000 0.936 44 R CB -0.251 30.189 30.300 0.233 0.000 0.839 44 R HN 0.360 nan 8.270 nan 0.000 0.429 45 E N -0.810 119.419 120.200 0.048 0.000 2.418 45 E HA -0.087 4.141 4.350 -0.204 0.000 0.197 45 E C 1.058 177.641 176.600 -0.027 0.000 1.026 45 E CA 1.445 57.850 56.400 0.008 0.000 0.862 45 E CB 0.389 30.085 29.700 -0.008 0.000 0.799 45 E HN 0.654 nan 8.360 nan 0.000 0.518 46 T N -3.951 110.581 114.554 -0.036 0.000 3.028 46 T HA 0.086 4.314 4.350 -0.204 0.000 0.262 46 T C 1.125 175.619 174.700 -0.344 0.000 0.916 46 T CA -0.321 61.653 62.100 -0.209 0.000 0.873 46 T CB -0.038 68.624 68.868 -0.342 0.000 1.232 46 T HN 0.061 nan 8.240 nan 0.000 0.529 47 Y N 1.221 121.537 120.300 0.027 0.000 2.664 47 Y HA 0.517 4.944 4.550 -0.206 0.000 0.278 47 Y C 0.105 176.074 175.900 0.114 0.000 1.130 47 Y CA -0.372 57.777 58.100 0.082 0.000 1.260 47 Y CB 0.836 39.374 38.460 0.129 0.000 1.369 47 Y HN 0.271 nan 8.280 nan 0.000 0.499 48 D N 0.234 120.778 120.400 0.240 0.000 2.351 48 D HA 0.179 4.697 4.640 -0.204 0.000 0.235 48 D C -2.707 173.664 176.300 0.119 0.000 1.331 48 D CA -1.721 52.398 54.000 0.198 0.000 0.959 48 D CB 1.304 42.302 40.800 0.329 0.000 1.432 48 D HN -0.120 nan 8.370 nan 0.000 0.544 49 P HA 0.049 nan 4.420 nan 0.000 0.258 49 P C 0.361 177.672 177.300 0.019 0.000 1.319 49 P CA 0.299 63.422 63.100 0.038 0.000 0.785 49 P CB 0.533 32.247 31.700 0.022 0.000 1.252 50 D N -0.428 120.001 120.400 0.049 0.000 2.216 50 D HA -0.054 4.464 4.640 -0.204 0.000 0.208 50 D C 0.740 177.052 176.300 0.021 0.000 0.960 50 D CA -0.080 53.941 54.000 0.036 0.000 0.861 50 D CB -0.405 40.437 40.800 0.069 0.000 0.985 50 D HN -0.061 nan 8.370 nan 0.000 0.493 51 L N 1.779 123.041 121.223 0.064 0.000 2.628 51 L HA 0.097 4.315 4.340 -0.204 0.000 0.274 51 L C -0.835 176.001 176.870 -0.056 0.000 1.209 51 L CA 0.430 55.323 54.840 0.088 0.000 0.930 51 L CB -0.069 42.108 42.059 0.197 0.000 1.183 51 L HN 0.001 nan 8.230 nan 0.000 0.492 52 N N 5.285 123.963 118.700 -0.037 0.000 2.456 52 N HA 0.711 5.328 4.740 -0.204 0.000 0.288 52 N C -1.193 174.295 175.510 -0.037 0.000 1.059 52 N CA -0.034 52.918 53.050 -0.164 0.000 0.946 52 N CB 0.969 39.415 38.487 -0.068 0.000 1.150 52 N HN 0.437 nan 8.380 nan 0.000 0.479 53 F N -1.697 118.260 119.950 0.011 0.000 2.703 53 F HA 0.469 4.873 4.527 -0.205 0.000 0.308 53 F C -1.573 174.169 175.800 -0.097 0.000 1.126 53 F CA -1.227 56.737 58.000 -0.060 0.000 0.959 53 F CB 1.256 40.230 39.000 -0.044 0.000 1.297 53 F HN 0.120 nan 8.300 nan 0.000 0.441 54 D N 2.408 122.818 120.400 0.016 0.000 2.381 54 D HA 0.463 4.980 4.640 -0.204 0.000 0.235 54 D C -1.397 174.798 176.300 -0.174 0.000 1.068 54 D CA 0.190 54.171 54.000 -0.031 0.000 0.832 54 D CB 1.927 42.687 40.800 -0.066 0.000 1.101 54 D HN 0.296 nan 8.370 nan 0.000 0.515 55 F N 0.919 121.016 119.950 0.245 0.000 2.563 55 F HA 0.334 4.739 4.527 -0.202 0.000 0.316 55 F C 0.835 176.700 175.800 0.109 0.000 1.076 55 F CA -0.727 57.389 58.000 0.194 0.000 0.921 55 F CB 2.036 41.263 39.000 0.377 0.000 1.209 55 F HN 0.075 nan 8.300 nan 0.000 0.462 56 V N -0.206 119.845 119.914 0.227 0.000 4.178 56 V HA -0.103 3.895 4.120 -0.204 0.000 0.173 56 V C 1.588 177.696 176.094 0.023 0.000 1.265 56 V CA 0.716 63.078 62.300 0.105 0.000 1.269 56 V CB 0.426 32.280 31.823 0.051 0.000 1.466 56 V HN 0.945 nan 8.190 nan 0.000 0.573 57 C N 1.958 121.246 119.300 -0.019 0.000 2.464 57 C HA 0.161 4.499 4.460 -0.204 0.000 0.278 57 C C 1.979 176.863 174.990 -0.177 0.000 1.375 57 C CA 0.556 59.531 59.018 -0.071 0.000 1.761 57 C CB -1.003 26.704 27.740 -0.054 0.000 1.944 57 C HN 0.873 nan 8.230 nan 0.000 0.509 58 R N 0.642 120.982 120.500 -0.267 0.000 3.826 58 R HA -0.211 4.006 4.340 -0.204 0.000 0.295 58 R C 0.173 176.264 176.300 -0.347 0.000 1.200 58 R CA 1.534 57.281 56.100 -0.589 0.000 0.818 58 R CB -2.686 26.792 30.300 -1.369 0.000 1.216 58 R HN 1.213 nan 8.270 nan 0.000 0.513 59 A N -0.220 122.494 122.820 -0.177 0.000 2.594 59 A HA 0.660 4.858 4.320 -0.204 0.000 0.292 59 A C 1.533 179.079 177.584 -0.063 0.000 1.026 59 A CA 0.218 52.190 52.037 -0.109 0.000 0.983 59 A CB 0.131 19.079 19.000 -0.087 0.000 1.233 59 A HN 1.503 nan 8.150 nan 0.000 0.519 60 G N -0.079 108.690 108.800 -0.051 0.000 2.258 60 G HA2 -0.299 3.539 3.960 -0.204 0.000 0.274 60 G HA3 -0.299 3.539 3.960 -0.204 0.000 0.274 60 G C 0.709 175.589 174.900 -0.034 0.000 1.021 60 G CA 1.072 46.154 45.100 -0.030 0.000 0.798 60 G HN 0.579 nan 8.290 nan 0.000 0.507 61 I N -0.624 119.922 120.570 -0.039 0.000 3.300 61 I HA -0.013 4.034 4.170 -0.204 0.000 0.279 61 I C 2.840 178.928 176.117 -0.049 0.000 1.172 61 I CA 1.037 62.314 61.300 -0.039 0.000 1.431 61 I CB -0.080 37.901 38.000 -0.032 0.000 1.240 61 I HN 0.495 nan 8.210 nan 0.000 0.453 62 C N 0.275 119.546 119.300 -0.048 0.000 2.485 62 C HA 0.405 4.742 4.460 -0.204 0.000 0.277 62 C C 1.789 176.727 174.990 -0.087 0.000 1.376 62 C CA 0.177 59.160 59.018 -0.059 0.000 1.759 62 C CB -0.762 26.953 27.740 -0.042 0.000 1.970 62 C HN 0.676 nan 8.230 nan 0.000 0.509 63 G N 1.005 109.758 108.800 -0.078 0.000 2.182 63 G HA2 -0.266 3.572 3.960 -0.204 0.000 0.248 63 G HA3 -0.266 3.572 3.960 -0.204 0.000 0.248 63 G C 0.842 175.672 174.900 -0.116 0.000 1.042 63 G CA 0.872 45.910 45.100 -0.104 0.000 0.775 63 G HN 0.845 nan 8.290 nan 0.000 0.501 64 S N -1.011 114.638 115.700 -0.084 0.000 2.421 64 S HA -0.009 4.338 4.470 -0.204 0.000 0.224 64 S C 2.409 176.923 174.600 -0.143 0.000 1.035 64 S CA 1.879 60.021 58.200 -0.096 0.000 0.953 64 S CB -0.412 62.761 63.200 -0.045 0.000 0.810 64 S HN 1.451 nan 8.310 nan 0.000 0.497 65 C N 2.441 121.657 119.300 -0.141 0.000 2.454 65 C HA 0.650 4.987 4.460 -0.204 0.000 0.321 65 C C 1.276 176.177 174.990 -0.149 0.000 1.299 65 C CA -1.181 57.680 59.018 -0.262 0.000 1.683 65 C CB -2.038 25.584 27.740 -0.196 0.000 1.772 65 C HN 0.457 nan 8.230 nan 0.000 0.596 66 G N 1.936 110.671 108.800 -0.110 0.000 2.365 66 G HA2 0.489 4.327 3.960 -0.204 0.000 0.249 66 G HA3 0.489 4.327 3.960 -0.204 0.000 0.249 66 G C -0.508 174.356 174.900 -0.060 0.000 1.288 66 G CA 0.133 45.195 45.100 -0.062 0.000 0.887 66 G HN 0.884 nan 8.290 nan 0.000 0.524 67 M N 1.410 120.999 119.600 -0.019 0.000 2.833 67 M HA 0.510 4.868 4.480 -0.204 0.000 0.270 67 M C -0.981 175.331 176.300 0.020 0.000 1.209 67 M CA -1.164 54.132 55.300 -0.007 0.000 0.826 67 M CB 1.760 34.352 32.600 -0.015 0.000 1.657 67 M HN 0.167 nan 8.290 nan 0.000 0.492 68 M N 2.695 122.307 119.600 0.020 0.000 2.105 68 M HA 0.445 4.803 4.480 -0.204 0.000 0.350 68 M C -1.093 175.232 176.300 0.042 0.000 1.308 68 M CA 0.062 55.381 55.300 0.031 0.000 1.108 68 M CB -0.235 32.377 32.600 0.019 0.000 1.622 68 M HN 0.608 nan 8.290 nan 0.000 0.468 69 I N 5.085 125.689 120.570 0.058 0.000 2.388 69 I HA 0.203 4.251 4.170 -0.204 0.000 0.281 69 I C -0.117 176.052 176.117 0.087 0.000 1.046 69 I CA -0.437 60.898 61.300 0.057 0.000 1.187 69 I CB 0.451 38.513 38.000 0.103 0.000 1.351 69 I HN 0.658 nan 8.210 nan 0.000 0.472 70 N N 5.000 123.725 118.700 0.042 0.000 2.756 70 N HA -0.178 4.439 4.740 -0.204 0.000 0.248 70 N C 0.870 176.422 175.510 0.069 0.000 1.062 70 N CA 1.331 54.417 53.050 0.060 0.000 0.696 70 N CB -1.068 37.504 38.487 0.142 0.000 0.946 70 N HN 1.089 nan 8.380 nan 0.000 0.548 71 G N -1.713 107.118 108.800 0.051 0.000 2.179 71 G HA2 -0.346 3.492 3.960 -0.204 0.000 0.260 71 G HA3 -0.346 3.492 3.960 -0.204 0.000 0.260 71 G C -0.077 174.850 174.900 0.045 0.000 0.977 71 G CA 0.455 45.581 45.100 0.043 0.000 0.641 71 G HN 0.395 nan 8.290 nan 0.000 0.533 72 R N 0.810 121.345 120.500 0.059 0.000 2.393 72 R HA 0.447 4.665 4.340 -0.204 0.000 0.315 72 R C -2.678 173.655 176.300 0.054 0.000 0.952 72 R CA -2.450 53.683 56.100 0.055 0.000 0.842 72 R CB 1.704 32.043 30.300 0.064 0.000 1.163 72 R HN 0.182 nan 8.270 nan 0.000 0.450 73 P HA 0.054 nan 4.420 nan 0.000 0.271 73 P C -0.749 176.578 177.300 0.045 0.000 1.233 73 P CA 0.170 63.296 63.100 0.044 0.000 0.764 73 P CB 0.764 32.493 31.700 0.048 0.000 0.825 74 S N 2.793 118.521 115.700 0.046 0.000 2.588 74 S HA 0.459 4.807 4.470 -0.204 0.000 0.269 74 S C -0.515 174.111 174.600 0.044 0.000 1.157 74 S CA -1.098 57.130 58.200 0.047 0.000 0.824 74 S CB 0.709 63.949 63.200 0.066 0.000 1.126 74 S HN 0.215 nan 8.310 nan 0.000 0.464 75 L N 2.183 123.432 121.223 0.043 0.000 2.369 75 L HA 0.415 4.632 4.340 -0.204 0.000 0.279 75 L C 1.723 178.654 176.870 0.102 0.000 1.108 75 L CA -0.385 54.485 54.840 0.050 0.000 0.852 75 L CB 0.387 42.467 42.059 0.034 0.000 1.169 75 L HN 1.053 nan 8.230 nan 0.000 0.452 76 A N 3.478 126.382 122.820 0.139 0.000 1.892 76 A HA -0.240 3.958 4.320 -0.204 0.000 0.218 76 A C 2.290 180.051 177.584 0.296 0.000 1.188 76 A CA 2.069 54.255 52.037 0.248 0.000 0.631 76 A CB -0.936 18.273 19.000 0.349 0.000 0.822 76 A HN 1.022 nan 8.150 nan 0.000 0.447 77 C N -1.730 117.777 119.300 0.346 0.000 2.409 77 C HA 0.095 4.432 4.460 -0.204 0.000 0.284 77 C C 2.340 177.366 174.990 0.060 0.000 1.354 77 C CA 1.063 60.165 59.018 0.140 0.000 1.787 77 C CB -1.415 26.313 27.740 -0.019 0.000 1.900 77 C HN 0.554 nan 8.230 nan 0.000 0.520 78 R N 0.542 121.087 120.500 0.074 0.000 2.362 78 R HA 0.151 4.368 4.340 -0.204 0.000 0.227 78 R C -0.217 176.123 176.300 0.066 0.000 0.905 78 R CA 0.071 56.198 56.100 0.045 0.000 1.067 78 R CB 0.199 30.515 30.300 0.027 0.000 1.078 78 R HN 0.484 nan 8.270 nan 0.000 0.516 79 T N 1.311 115.928 114.554 0.106 0.000 2.767 79 T HA 0.366 4.594 4.350 -0.204 0.000 0.284 79 T C -0.331 174.464 174.700 0.157 0.000 0.973 79 T CA -0.344 61.841 62.100 0.142 0.000 0.996 79 T CB 1.463 70.450 68.868 0.198 0.000 0.927 79 T HN 0.057 nan 8.240 nan 0.000 0.456 80 L N 3.341 124.654 121.223 0.151 0.000 2.295 80 L HA 0.310 4.527 4.340 -0.204 0.000 0.285 80 L C 2.112 179.143 176.870 0.268 0.000 1.035 80 L CA -0.754 54.171 54.840 0.142 0.000 0.806 80 L CB 1.401 43.499 42.059 0.064 0.000 1.214 80 L HN 0.831 nan 8.230 nan 0.000 0.426 81 T N -1.327 113.376 114.554 0.247 0.000 2.720 81 T HA -0.241 3.987 4.350 -0.204 0.000 0.268 81 T C 1.688 176.592 174.700 0.340 0.000 1.037 81 T CA 1.290 63.592 62.100 0.337 0.000 1.144 81 T CB -0.157 68.790 68.868 0.131 0.000 0.864 81 T HN 0.618 nan 8.240 nan 0.000 0.444 82 K N 1.350 121.842 120.400 0.154 0.000 2.242 82 K HA -0.220 3.977 4.320 -0.204 0.000 0.206 82 K C 0.862 177.475 176.600 0.021 0.000 1.045 82 K CA 1.925 58.258 56.287 0.078 0.000 0.930 82 K CB -0.436 32.086 32.500 0.037 0.000 0.726 82 K HN 0.358 nan 8.250 nan 0.000 0.462 83 D N -0.230 120.130 120.400 -0.067 0.000 2.324 83 D HA -0.011 4.507 4.640 -0.204 0.000 0.235 83 D C -0.657 175.296 176.300 -0.579 0.000 1.095 83 D CA 0.519 54.317 54.000 -0.337 0.000 0.871 83 D CB -0.094 40.411 40.800 -0.492 0.000 0.906 83 D HN 0.106 nan 8.370 nan 0.000 0.522 84 F N 0.872 120.823 119.950 0.002 0.000 2.434 84 F HA 0.174 4.581 4.527 -0.201 0.000 0.367 84 F C 0.739 176.538 175.800 -0.001 0.000 1.093 84 F CA -1.185 56.816 58.000 0.000 0.000 1.085 84 F CB 1.199 40.199 39.000 0.001 0.000 1.322 84 F HN -0.353 nan 8.300 nan 0.000 0.452 85 E N 2.377 122.633 120.200 0.093 0.000 1.842 85 E HA 0.141 4.369 4.350 -0.204 0.000 0.278 85 E C -0.421 176.224 176.600 0.075 0.000 1.171 85 E CA 0.693 57.131 56.400 0.062 0.000 1.127 85 E CB -0.245 29.468 29.700 0.022 0.000 1.100 85 E HN 0.602 nan 8.360 nan 0.000 0.456 86 D N 1.604 122.057 120.400 0.088 0.000 1.490 86 D HA 0.027 4.545 4.640 -0.204 0.000 0.826 86 D C 0.906 177.236 176.300 0.049 0.000 0.451 86 D CA 0.740 54.777 54.000 0.062 0.000 1.354 86 D CB -0.505 40.337 40.800 0.071 0.000 1.048 86 D HN 0.378 nan 8.370 nan 0.000 0.389 87 G N 1.041 109.885 108.800 0.073 0.000 2.168 87 G HA2 -0.258 3.579 3.960 -0.204 0.000 0.263 87 G HA3 -0.258 3.579 3.960 -0.204 0.000 0.263 87 G C 0.149 175.041 174.900 -0.014 0.000 0.977 87 G CA 0.653 45.774 45.100 0.036 0.000 0.659 87 G HN 0.416 nan 8.290 nan 0.000 0.533 88 V N 1.718 121.620 119.914 -0.020 0.000 2.313 88 V HA 0.573 4.571 4.120 -0.204 0.000 0.278 88 V C 0.329 176.337 176.094 -0.144 0.000 1.017 88 V CA -0.563 61.697 62.300 -0.067 0.000 0.823 88 V CB 1.288 33.084 31.823 -0.044 0.000 1.010 88 V HN 0.317 nan 8.190 nan 0.000 0.443 89 I N 3.914 124.355 120.570 -0.216 0.000 2.362 89 I HA 0.420 4.467 4.170 -0.204 0.000 0.289 89 I C 0.171 176.176 176.117 -0.186 0.000 0.994 89 I CA -0.168 60.925 61.300 -0.345 0.000 1.158 89 I CB 1.982 39.666 38.000 -0.526 0.000 1.315 89 I HN 0.406 nan 8.210 nan 0.000 0.451 90 T N 7.431 121.898 114.554 -0.145 0.000 2.771 90 T HA 0.584 4.811 4.350 -0.204 0.000 0.281 90 T C -0.201 174.499 174.700 0.001 0.000 0.982 90 T CA -0.427 61.637 62.100 -0.060 0.000 0.978 90 T CB 0.853 69.669 68.868 -0.086 0.000 0.930 90 T HN 0.283 nan 8.240 nan 0.000 0.447 91 L N 4.623 125.895 121.223 0.081 0.000 2.313 91 L HA 0.636 4.854 4.340 -0.204 0.000 0.283 91 L C -0.574 176.407 176.870 0.184 0.000 1.013 91 L CA -0.823 54.079 54.840 0.103 0.000 0.816 91 L CB 1.159 43.271 42.059 0.089 0.000 1.236 91 L HN 0.357 nan 8.230 nan 0.000 0.419 92 L N 4.351 125.639 121.223 0.108 0.000 2.354 92 L HA 0.641 4.858 4.340 -0.204 0.000 0.264 92 L C -2.317 174.526 176.870 -0.044 0.000 1.008 92 L CA -1.977 52.882 54.840 0.031 0.000 0.819 92 L CB 2.767 44.815 42.059 -0.019 0.000 1.339 92 L HN 0.348 nan 8.230 nan 0.000 0.420 93 P HA 0.119 nan 4.420 nan 0.000 0.274 93 P C -0.632 176.624 177.300 -0.072 0.000 1.237 93 P CA -0.404 62.646 63.100 -0.083 0.000 0.793 93 P CB 0.863 32.504 31.700 -0.098 0.000 0.977 94 L N 3.390 124.610 121.223 -0.004 0.000 2.559 94 L HA 0.085 4.303 4.340 -0.204 0.000 0.274 94 L C -1.305 175.610 176.870 0.075 0.000 1.205 94 L CA -1.235 53.642 54.840 0.061 0.000 0.907 94 L CB -0.364 41.779 42.059 0.140 0.000 1.153 94 L HN 0.316 nan 8.230 nan 0.000 0.490 95 P HA 0.128 nan 4.420 nan 0.000 0.277 95 P C 0.071 177.318 177.300 -0.088 0.000 1.271 95 P CA -0.005 63.069 63.100 -0.043 0.000 0.795 95 P CB 1.058 32.718 31.700 -0.067 0.000 1.101 96 A N -1.989 120.720 122.820 -0.186 0.000 2.952 96 A HA -0.184 4.014 4.320 -0.204 0.000 0.252 96 A C -0.320 176.828 177.584 -0.726 0.000 1.323 96 A CA 0.926 52.709 52.037 -0.424 0.000 0.957 96 A CB -2.790 15.883 19.000 -0.544 0.000 1.130 96 A HN 0.362 nan 8.150 nan 0.000 0.799 97 F N -0.940 118.924 119.950 -0.144 0.000 2.588 97 F HA 0.534 4.936 4.527 -0.209 0.000 0.310 97 F C 0.311 176.089 175.800 -0.036 0.000 1.082 97 F CA -0.760 57.172 58.000 -0.113 0.000 0.929 97 F CB 1.457 40.400 39.000 -0.094 0.000 1.254 97 F HN 0.157 nan 8.300 nan 0.000 0.455 98 K N 2.384 122.915 120.400 0.218 0.000 2.447 98 K HA 0.247 4.445 4.320 -0.204 0.000 0.281 98 K C -0.766 175.913 176.600 0.132 0.000 1.031 98 K CA -0.392 55.980 56.287 0.142 0.000 1.019 98 K CB 0.439 33.018 32.500 0.132 0.000 0.918 98 K HN 0.584 nan 8.250 nan 0.000 0.476 99 L N 6.731 128.018 121.223 0.108 0.000 2.319 99 L HA 0.073 4.290 4.340 -0.204 0.000 0.280 99 L C 0.817 177.731 176.870 0.074 0.000 1.099 99 L CA 0.151 55.052 54.840 0.101 0.000 0.828 99 L CB 0.639 42.781 42.059 0.138 0.000 1.150 99 L HN 0.706 nan 8.230 nan 0.000 0.442 100 I N 2.820 123.424 120.570 0.057 0.000 2.368 100 I HA 0.145 4.193 4.170 -0.204 0.000 0.238 100 I C 0.646 176.768 176.117 0.008 0.000 1.076 100 I CA 0.758 62.073 61.300 0.025 0.000 1.397 100 I CB -0.765 37.245 38.000 0.016 0.000 1.141 100 I HN 0.664 nan 8.210 nan 0.000 0.430 101 K N 0.145 120.565 120.400 0.033 0.000 2.589 101 K HA 0.158 4.356 4.320 -0.204 0.000 0.265 101 K C -0.911 175.752 176.600 0.104 0.000 0.935 101 K CA -0.417 55.890 56.287 0.034 0.000 0.850 101 K CB 1.698 34.186 32.500 -0.019 0.000 1.372 101 K HN 0.079 nan 8.250 nan 0.000 0.420 102 D N 0.962 121.466 120.400 0.174 0.000 4.207 102 D HA -0.311 4.207 4.640 -0.204 0.000 0.160 102 D C 0.842 177.330 176.300 0.313 0.000 0.724 102 D CA 2.271 56.422 54.000 0.251 0.000 1.104 102 D CB -0.535 40.353 40.800 0.147 0.000 0.509 102 D HN 0.555 nan 8.370 nan 0.000 0.475 103 L N 0.045 121.397 121.223 0.216 0.000 2.628 103 L HA 0.204 4.421 4.340 -0.204 0.000 0.229 103 L C 0.839 177.759 176.870 0.084 0.000 1.137 103 L CA 0.026 54.960 54.840 0.157 0.000 0.909 103 L CB 0.395 42.557 42.059 0.172 0.000 1.137 103 L HN 0.008 nan 8.230 nan 0.000 0.470 104 S N 1.032 116.778 115.700 0.077 0.000 2.422 104 S HA 0.534 4.881 4.470 -0.204 0.000 0.308 104 S C -0.221 174.393 174.600 0.024 0.000 1.097 104 S CA -0.661 57.554 58.200 0.026 0.000 1.099 104 S CB 0.647 63.852 63.200 0.008 0.000 0.976 104 S HN 0.098 nan 8.310 nan 0.000 0.471 105 V N 1.906 121.817 119.914 -0.006 0.000 3.158 105 V HA 0.683 4.681 4.120 -0.204 0.000 0.315 105 V C -0.513 175.573 176.094 -0.014 0.000 1.148 105 V CA -1.029 61.278 62.300 0.013 0.000 1.042 105 V CB 1.861 33.701 31.823 0.028 0.000 1.101 105 V HN 0.688 nan 8.190 nan 0.000 0.448 106 D N 1.099 121.526 120.400 0.046 0.000 2.485 106 D HA 0.319 4.837 4.640 -0.204 0.000 0.221 106 D C 1.075 177.407 176.300 0.054 0.000 1.112 106 D CA 0.503 54.541 54.000 0.064 0.000 0.911 106 D CB 1.302 42.178 40.800 0.128 0.000 1.019 106 D HN 0.921 nan 8.370 nan 0.000 0.516 107 T N -0.606 113.865 114.554 -0.139 0.000 3.010 107 T HA 0.095 4.322 4.350 -0.204 0.000 0.252 107 T C 2.001 176.881 174.700 0.299 0.000 1.047 107 T CA 0.615 62.571 62.100 -0.241 0.000 1.140 107 T CB -0.162 68.411 68.868 -0.492 0.000 0.885 107 T HN 0.221 nan 8.240 nan 0.000 0.464 108 G N 2.300 111.196 108.800 0.161 0.000 2.476 108 G HA2 -0.272 3.565 3.960 -0.204 0.000 0.218 108 G HA3 -0.272 3.565 3.960 -0.204 0.000 0.218 108 G C 1.691 176.742 174.900 0.251 0.000 1.164 108 G CA 0.894 46.108 45.100 0.190 0.000 0.768 108 G HN 0.487 nan 8.290 nan 0.000 0.560 109 N N -0.610 118.222 118.700 0.220 0.000 2.354 109 N HA -0.069 4.548 4.740 -0.204 0.000 0.179 109 N C 1.735 177.378 175.510 0.221 0.000 1.021 109 N CA 0.827 53.988 53.050 0.186 0.000 0.887 109 N CB -0.272 38.301 38.487 0.142 0.000 0.974 109 N HN 0.632 nan 8.380 nan 0.000 0.437 110 W N 1.156 122.560 121.300 0.174 0.000 2.381 110 W HA -0.027 4.511 4.660 -0.204 0.000 0.301 110 W C 1.665 178.210 176.519 0.044 0.000 1.205 110 W CA 0.952 58.371 57.345 0.124 0.000 1.285 110 W CB -0.546 29.065 29.460 0.251 0.000 1.133 110 W HN -0.130 nan 8.180 nan 0.000 0.521 111 F N 1.332 121.464 119.950 0.304 0.000 2.134 111 F HA -0.248 4.155 4.527 -0.206 0.000 0.299 111 F C 2.219 177.964 175.800 -0.092 0.000 1.097 111 F CA 1.979 60.033 58.000 0.089 0.000 1.264 111 F CB -1.058 38.075 39.000 0.221 0.000 1.001 111 F HN -0.143 nan 8.300 nan 0.000 0.479 112 N N -0.017 118.769 118.700 0.143 0.000 2.223 112 N HA -0.107 4.510 4.740 -0.204 0.000 0.185 112 N C 2.149 177.633 175.510 -0.043 0.000 1.016 112 N CA 1.234 54.324 53.050 0.068 0.000 0.863 112 N CB -0.963 37.570 38.487 0.076 0.000 0.983 112 N HN 0.326 nan 8.380 nan 0.000 0.429 113 G N 0.708 109.411 108.800 -0.162 0.000 2.402 113 G HA2 -0.203 3.635 3.960 -0.204 0.000 0.216 113 G HA3 -0.203 3.635 3.960 -0.204 0.000 0.216 113 G C 1.406 176.080 174.900 -0.376 0.000 1.162 113 G CA 0.449 45.399 45.100 -0.250 0.000 0.777 113 G HN 0.201 nan 8.290 nan 0.000 0.539 114 M N 1.279 120.488 119.600 -0.652 0.000 2.213 114 M HA -0.032 4.325 4.480 -0.204 0.000 0.263 114 M C 2.354 178.468 176.300 -0.309 0.000 1.062 114 M CA 1.438 56.328 55.300 -0.682 0.000 1.105 114 M CB -0.514 31.392 32.600 -1.157 0.000 1.385 114 M HN 0.197 nan 8.290 nan 0.000 0.417 115 S N 0.618 116.224 115.700 -0.156 0.000 2.383 115 S HA -0.135 4.213 4.470 -0.204 0.000 0.227 115 S C 1.757 176.327 174.600 -0.050 0.000 1.026 115 S CA 1.136 59.315 58.200 -0.035 0.000 0.981 115 S CB -0.158 63.100 63.200 0.097 0.000 0.818 115 S HN 0.586 nan 8.310 nan 0.000 0.472 116 Q N 0.630 120.435 119.800 0.008 0.000 2.083 116 Q HA -0.012 4.206 4.340 -0.204 0.000 0.198 116 Q C 2.392 178.358 176.000 -0.057 0.000 0.969 116 Q CA 0.931 56.793 55.803 0.099 0.000 0.838 116 Q CB -0.129 28.676 28.738 0.112 0.000 0.900 116 Q HN 0.379 nan 8.270 nan 0.000 0.436 117 R N 0.544 120.970 120.500 -0.124 0.000 2.103 117 R HA -0.149 4.069 4.340 -0.204 0.000 0.242 117 R C 1.813 178.004 176.300 -0.182 0.000 1.142 117 R CA 1.799 57.811 56.100 -0.146 0.000 0.960 117 R CB -0.095 30.090 30.300 -0.190 0.000 0.858 117 R HN 0.307 nan 8.270 nan 0.000 0.439 118 V N -1.949 117.825 119.914 -0.233 0.000 3.633 118 V HA 0.195 4.193 4.120 -0.204 0.000 0.283 118 V C -0.111 175.706 176.094 -0.462 0.000 1.305 118 V CA 0.190 62.334 62.300 -0.261 0.000 1.153 118 V CB -0.440 31.267 31.823 -0.193 0.000 0.950 118 V HN 0.340 nan 8.190 nan 0.000 0.432 119 E N 0.755 120.568 120.200 -0.644 0.000 2.210 119 E HA -0.224 4.004 4.350 -0.204 0.000 0.201 119 E C 0.495 176.047 176.600 -1.748 0.000 1.339 119 E CA 0.681 56.195 56.400 -1.476 0.000 0.699 119 E CB -1.314 27.867 29.700 -0.866 0.000 1.126 119 E HN 0.703 nan 8.360 nan 0.000 0.355 120 S N 1.078 116.111 115.700 -1.111 0.000 4.027 120 S HA 0.229 4.577 4.470 -0.204 0.000 0.188 120 S C -0.723 173.630 174.600 -0.411 0.000 1.230 120 S CA 0.037 57.810 58.200 -0.711 0.000 0.920 120 S CB -0.510 62.640 63.200 -0.083 0.000 1.577 120 S HN 0.401 nan 8.310 nan 0.000 0.445 121 W N 1.352 122.265 121.300 -0.644 0.000 3.153 121 W HA 0.552 5.089 4.660 -0.205 0.000 0.316 121 W C -1.563 174.934 176.519 -0.036 0.000 1.255 121 W CA -1.413 55.829 57.345 -0.172 0.000 1.192 121 W CB -0.197 29.229 29.460 -0.057 0.000 1.400 121 W HN -0.036 nan 8.180 nan 0.000 0.568 122 I N 3.132 124.011 120.570 0.515 0.000 2.668 122 I HA 0.020 4.067 4.170 -0.204 0.000 0.285 122 I C 0.442 176.832 176.117 0.456 0.000 1.168 122 I CA 0.106 61.697 61.300 0.484 0.000 1.424 122 I CB -0.126 38.093 38.000 0.365 0.000 1.377 122 I HN 0.432 nan 8.210 nan 0.000 0.560 123 H N 6.724 125.902 119.070 0.180 0.000 2.623 123 H HA 0.695 5.129 4.556 -0.204 0.000 0.299 123 H C -0.460 174.942 175.328 0.123 0.000 1.052 123 H CA -0.822 55.310 56.048 0.140 0.000 1.231 123 H CB 0.998 30.782 29.762 0.036 0.000 1.389 123 H HN 0.666 nan 8.280 nan 0.000 0.469 124 A N 2.779 125.714 122.820 0.192 0.000 2.449 124 A HA 0.195 4.392 4.320 -0.204 0.000 0.302 124 A C 0.550 178.194 177.584 0.100 0.000 1.048 124 A CA -0.742 51.384 52.037 0.147 0.000 0.708 124 A CB 2.106 21.200 19.000 0.157 0.000 1.274 124 A HN 0.572 nan 8.150 nan 0.000 0.410 125 Q N 0.910 120.761 119.800 0.085 0.000 1.990 125 Q HA -0.080 4.137 4.340 -0.204 0.000 0.200 125 Q C 0.316 176.352 176.000 0.059 0.000 0.980 125 Q CA 1.678 57.518 55.803 0.062 0.000 0.832 125 Q CB -0.285 28.485 28.738 0.054 0.000 0.897 125 Q HN 0.814 nan 8.270 nan 0.000 0.427 126 K N 1.315 121.758 120.400 0.071 0.000 2.211 126 K HA 0.388 4.585 4.320 -0.204 0.000 0.275 126 K C -0.627 176.031 176.600 0.097 0.000 1.024 126 K CA -0.214 56.118 56.287 0.074 0.000 0.887 126 K CB 1.280 33.826 32.500 0.076 0.000 1.084 126 K HN -0.147 nan 8.250 nan 0.000 0.463 127 E N 2.811 123.059 120.200 0.080 0.000 2.217 127 E HA -0.015 4.213 4.350 -0.204 0.000 0.279 127 E C -0.469 176.205 176.600 0.123 0.000 1.068 127 E CA -0.272 56.183 56.400 0.093 0.000 0.882 127 E CB 0.379 30.110 29.700 0.052 0.000 1.039 127 E HN 0.448 nan 8.360 nan 0.000 0.418 128 H N 2.147 121.247 119.070 0.050 0.000 2.822 128 H HA -0.044 4.390 4.556 -0.204 0.000 0.373 128 H C -0.348 175.001 175.328 0.034 0.000 1.223 128 H CA 0.357 56.435 56.048 0.049 0.000 1.436 128 H CB 0.664 30.466 29.762 0.068 0.000 1.439 128 H HN 0.364 nan 8.280 nan 0.000 0.618 129 D N 2.787 122.929 120.400 -0.431 0.000 2.280 129 D HA -0.000 4.518 4.640 -0.204 0.000 0.243 129 D C 1.315 177.519 176.300 -0.160 0.000 1.129 129 D CA -0.379 53.476 54.000 -0.242 0.000 0.848 129 D CB 0.358 41.008 40.800 -0.250 0.000 1.107 129 D HN 0.657 nan 8.370 nan 0.000 0.471 130 I N 1.390 121.935 120.570 -0.040 0.000 3.334 130 I HA -0.063 3.985 4.170 -0.204 0.000 0.282 130 I C 1.028 177.145 176.117 -0.001 0.000 1.313 130 I CA 0.366 61.672 61.300 0.010 0.000 1.396 130 I CB -0.189 37.824 38.000 0.021 0.000 1.054 130 I HN 0.140 nan 8.210 nan 0.000 0.495 131 S N -0.648 115.035 115.700 -0.028 0.000 2.554 131 S HA 0.341 4.689 4.470 -0.204 0.000 0.226 131 S C 0.432 175.019 174.600 -0.021 0.000 0.980 131 S CA -0.617 57.573 58.200 -0.018 0.000 0.939 131 S CB 0.064 63.251 63.200 -0.021 0.000 0.832 131 S HN 0.432 nan 8.310 nan 0.000 0.486 132 K N 0.794 121.170 120.400 -0.039 0.000 2.295 132 K HA 0.458 4.656 4.320 -0.204 0.000 0.239 132 K C -0.531 176.096 176.600 0.045 0.000 0.991 132 K CA -1.051 55.221 56.287 -0.025 0.000 0.845 132 K CB 0.899 33.343 32.500 -0.093 0.000 1.197 132 K HN 0.062 nan 8.250 nan 0.000 0.441 133 L N 3.375 124.639 121.223 0.068 0.000 2.593 133 L HA -0.076 4.142 4.340 -0.204 0.000 0.287 133 L C 0.946 177.937 176.870 0.202 0.000 1.243 133 L CA 0.916 55.817 54.840 0.102 0.000 0.890 133 L CB -0.159 41.948 42.059 0.080 0.000 1.134 133 L HN 0.767 nan 8.230 nan 0.000 0.502 134 E N 4.489 124.784 120.200 0.158 0.000 2.404 134 E HA 0.028 4.255 4.350 -0.204 0.000 0.261 134 E C -0.396 176.253 176.600 0.080 0.000 1.074 134 E CA -0.418 56.075 56.400 0.155 0.000 0.917 134 E CB 0.607 30.362 29.700 0.092 0.000 0.965 134 E HN 0.488 nan 8.360 nan 0.000 0.433 135 E N 1.464 121.618 120.200 -0.077 0.000 2.392 135 E HA 0.077 4.305 4.350 -0.204 0.000 0.264 135 E C -0.200 176.384 176.600 -0.027 0.000 1.024 135 E CA -0.026 56.315 56.400 -0.099 0.000 0.903 135 E CB 0.631 30.192 29.700 -0.230 0.000 0.963 135 E HN 0.255 nan 8.360 nan 0.000 0.432 136 R N 1.970 122.457 120.500 -0.022 0.000 2.438 136 R HA 0.331 4.549 4.340 -0.204 0.000 0.287 136 R C -0.502 175.778 176.300 -0.033 0.000 1.077 136 R CA -0.249 55.844 56.100 -0.012 0.000 1.034 136 R CB 0.372 30.669 30.300 -0.005 0.000 0.993 136 R HN 0.311 nan 8.270 nan 0.000 0.459 137 I N 1.644 122.204 120.570 -0.016 0.000 2.608 137 I HA 0.106 4.153 4.170 -0.204 0.000 0.295 137 I C -0.178 175.933 176.117 -0.011 0.000 1.049 137 I CA -0.698 60.587 61.300 -0.025 0.000 1.063 137 I CB 1.960 39.962 38.000 0.005 0.000 1.248 137 I HN 0.374 nan 8.210 nan 0.000 0.424 138 E N 7.214 127.404 120.200 -0.016 0.000 2.417 138 E HA 0.067 4.295 4.350 -0.204 0.000 0.261 138 E C -1.613 174.983 176.600 -0.007 0.000 1.000 138 E CA -1.405 54.989 56.400 -0.011 0.000 0.919 138 E CB 0.349 30.041 29.700 -0.012 0.000 0.955 138 E HN 0.328 nan 8.360 nan 0.000 0.455 139 P HA -0.216 nan 4.420 nan 0.000 0.217 139 P C 0.535 177.829 177.300 -0.011 0.000 1.148 139 P CA 1.439 64.532 63.100 -0.012 0.000 0.834 139 P CB 0.473 32.163 31.700 -0.017 0.000 0.783 140 E N -0.143 120.051 120.200 -0.009 0.000 2.072 140 E HA -0.094 4.134 4.350 -0.204 0.000 0.191 140 E C 2.219 178.817 176.600 -0.003 0.000 0.985 140 E CA 0.822 57.218 56.400 -0.007 0.000 0.801 140 E CB -1.221 28.474 29.700 -0.009 0.000 0.750 140 E HN 0.078 nan 8.360 nan 0.000 0.452 141 V N 1.196 121.108 119.914 -0.003 0.000 2.343 141 V HA -0.267 3.731 4.120 -0.204 0.000 0.247 141 V C 2.260 178.365 176.094 0.017 0.000 1.051 141 V CA 1.808 64.107 62.300 -0.001 0.000 1.036 141 V CB -0.882 30.938 31.823 -0.006 0.000 0.654 141 V HN 0.370 nan 8.190 nan 0.000 0.451 142 A N -0.384 122.450 122.820 0.023 0.000 1.908 142 A HA -0.314 3.883 4.320 -0.204 0.000 0.218 142 A C 2.186 179.805 177.584 0.059 0.000 1.181 142 A CA 2.245 54.307 52.037 0.043 0.000 0.627 142 A CB -0.588 18.427 19.000 0.025 0.000 0.818 142 A HN 0.529 nan 8.150 nan 0.000 0.445 143 Q N 0.112 119.932 119.800 0.034 0.000 2.084 143 Q HA -0.176 4.041 4.340 -0.204 0.000 0.202 143 Q C 1.820 177.888 176.000 0.113 0.000 0.978 143 Q CA 2.305 58.144 55.803 0.060 0.000 0.844 143 Q CB -0.391 28.357 28.738 0.017 0.000 0.898 143 Q HN 0.767 nan 8.270 nan 0.000 0.426 144 E N -1.138 119.092 120.200 0.051 0.000 2.072 144 E HA -0.123 4.105 4.350 -0.204 0.000 0.191 144 E C 1.950 178.552 176.600 0.005 0.000 0.985 144 E CA 1.320 57.730 56.400 0.016 0.000 0.801 144 E CB 0.052 29.737 29.700 -0.025 0.000 0.750 144 E HN 0.193 nan 8.360 nan 0.000 0.452 145 V N 1.120 121.042 119.914 0.014 0.000 2.407 145 V HA -0.243 3.755 4.120 -0.204 0.000 0.248 145 V C 1.987 178.073 176.094 -0.012 0.000 1.055 145 V CA 1.658 63.941 62.300 -0.028 0.000 1.049 145 V CB -0.504 31.310 31.823 -0.014 0.000 0.662 145 V HN 0.257 nan 8.190 nan 0.000 0.455 146 F N 1.314 121.224 119.950 -0.066 0.000 2.095 146 F HA -0.218 4.187 4.527 -0.203 0.000 0.298 146 F C 2.488 178.254 175.800 -0.057 0.000 1.104 146 F CA 2.343 60.309 58.000 -0.058 0.000 1.232 146 F CB -0.358 38.617 39.000 -0.041 0.000 0.987 146 F HN 0.207 nan 8.300 nan 0.000 0.475 147 E N 0.307 120.471 120.200 -0.059 0.000 2.097 147 E HA -0.245 3.983 4.350 -0.204 0.000 0.196 147 E C 2.179 178.643 176.600 -0.227 0.000 1.000 147 E CA 1.920 58.232 56.400 -0.147 0.000 0.804 147 E CB -0.312 29.381 29.700 -0.011 0.000 0.740 147 E HN 0.549 nan 8.360 nan 0.000 0.454 148 L N -0.020 121.093 121.223 -0.183 0.000 2.270 148 L HA -0.034 4.183 4.340 -0.204 0.000 0.210 148 L C 1.940 178.690 176.870 -0.199 0.000 1.104 148 L CA 0.565 55.307 54.840 -0.163 0.000 0.804 148 L CB -0.100 41.878 42.059 -0.134 0.000 0.937 148 L HN 0.061 nan 8.230 nan 0.000 0.450 149 D N 0.411 120.653 120.400 -0.265 0.000 2.363 149 D HA -0.075 4.442 4.640 -0.204 0.000 0.226 149 D C 2.048 178.164 176.300 -0.307 0.000 1.020 149 D CA 0.462 54.309 54.000 -0.256 0.000 0.892 149 D CB 0.226 40.889 40.800 -0.229 0.000 0.900 149 D HN 0.089 nan 8.370 nan 0.000 0.531 150 R N -0.598 119.655 120.500 -0.412 0.000 2.276 150 R HA 0.071 4.289 4.340 -0.204 0.000 0.203 150 R C 0.772 176.945 176.300 -0.212 0.000 1.017 150 R CA -0.100 55.760 56.100 -0.400 0.000 1.010 150 R CB -0.457 29.564 30.300 -0.464 0.000 0.900 150 R HN 0.182 nan 8.270 nan 0.000 0.469 151 C N 2.202 121.409 119.300 -0.155 0.000 2.538 151 C HA 0.001 4.338 4.460 -0.204 0.000 0.408 151 C C 1.755 176.682 174.990 -0.105 0.000 1.421 151 C CA -0.311 58.652 59.018 -0.092 0.000 1.642 151 C CB -0.686 27.035 27.740 -0.031 0.000 2.553 151 C HN 0.586 nan 8.230 nan 0.000 0.604 152 I N 1.516 122.016 120.570 -0.115 0.000 3.889 152 I HA 0.326 4.374 4.170 -0.204 0.000 0.332 152 I C 0.700 176.663 176.117 -0.256 0.000 1.493 152 I CA -0.169 61.043 61.300 -0.148 0.000 1.158 152 I CB -0.724 37.206 38.000 -0.116 0.000 1.117 152 I HN 0.792 nan 8.210 nan 0.000 0.411 153 E N 1.045 121.035 120.200 -0.350 0.000 2.165 153 E HA -0.276 3.952 4.350 -0.204 0.000 0.203 153 E C 1.376 177.507 176.600 -0.782 0.000 1.335 153 E CA 0.557 56.393 56.400 -0.940 0.000 0.708 153 E CB -1.324 27.570 29.700 -1.342 0.000 1.105 153 E HN 0.939 nan 8.360 nan 0.000 0.346 154 C N -2.352 116.773 119.300 -0.292 0.000 2.468 154 C HA 0.322 4.660 4.460 -0.204 0.000 0.277 154 C C 2.024 176.997 174.990 -0.029 0.000 1.400 154 C CA 0.263 59.189 59.018 -0.153 0.000 1.770 154 C CB -0.635 27.063 27.740 -0.071 0.000 1.905 154 C HN 0.913 nan 8.230 nan 0.000 0.519 155 G N -0.547 108.383 108.800 0.216 0.000 2.176 155 G HA2 -0.322 3.516 3.960 -0.204 0.000 0.253 155 G HA3 -0.322 3.516 3.960 -0.204 0.000 0.253 155 G C 0.731 175.806 174.900 0.291 0.000 0.979 155 G CA 0.429 45.796 45.100 0.445 0.000 0.641 155 G HN 0.603 nan 8.290 nan 0.000 0.530 156 C N 0.483 119.879 119.300 0.159 0.000 2.425 156 C HA -0.078 4.259 4.460 -0.204 0.000 0.277 156 C C 3.233 178.284 174.990 0.102 0.000 1.280 156 C CA 1.768 60.851 59.018 0.108 0.000 1.744 156 C CB -1.575 26.201 27.740 0.060 0.000 1.989 156 C HN 1.093 nan 8.230 nan 0.000 0.491 157 C N -0.435 118.933 119.300 0.114 0.000 2.456 157 C HA 0.101 4.438 4.460 -0.204 0.000 0.279 157 C C 2.217 177.242 174.990 0.057 0.000 1.427 157 C CA 0.227 59.298 59.018 0.087 0.000 1.778 157 C CB -1.654 26.144 27.740 0.098 0.000 1.842 157 C HN 0.480 nan 8.230 nan 0.000 0.531 158 I N 2.540 123.133 120.570 0.037 0.000 2.277 158 I HA 0.066 4.114 4.170 -0.204 0.000 0.243 158 I C 2.893 178.923 176.117 -0.144 0.000 1.094 158 I CA 1.696 62.908 61.300 -0.147 0.000 1.393 158 I CB -0.902 36.832 38.000 -0.444 0.000 1.078 158 I HN 0.286 nan 8.210 nan 0.000 0.417 159 A N 0.136 122.940 122.820 -0.028 0.000 2.067 159 A HA 0.057 4.255 4.320 -0.204 0.000 0.219 159 A C 2.389 179.966 177.584 -0.012 0.000 1.158 159 A CA 1.477 53.500 52.037 -0.023 0.000 0.661 159 A CB -0.792 18.263 19.000 0.092 0.000 0.801 159 A HN 0.369 nan 8.150 nan 0.000 0.452 160 A N -1.570 121.258 122.820 0.013 0.000 2.072 160 A HA 0.064 4.262 4.320 -0.204 0.000 0.216 160 A C 1.337 178.929 177.584 0.013 0.000 1.156 160 A CA 0.727 52.776 52.037 0.020 0.000 0.701 160 A CB -0.900 18.122 19.000 0.037 0.000 0.816 160 A HN 0.608 nan 8.150 nan 0.000 0.458 161 C N 1.391 120.699 119.300 0.012 0.000 2.492 161 C HA 0.460 4.797 4.460 -0.204 0.000 0.362 161 C C 2.088 177.073 174.990 -0.008 0.000 1.207 161 C CA -0.379 58.654 59.018 0.026 0.000 1.626 161 C CB -1.201 26.592 27.740 0.088 0.000 2.239 161 C HN 0.579 nan 8.230 nan 0.000 0.547 162 G N 4.508 113.296 108.800 -0.019 0.000 2.469 162 G HA2 -0.207 3.631 3.960 -0.204 0.000 0.220 162 G HA3 -0.207 3.631 3.960 -0.204 0.000 0.220 162 G C 1.522 176.386 174.900 -0.061 0.000 1.136 162 G CA 1.632 46.709 45.100 -0.038 0.000 0.759 162 G HN 0.706 nan 8.290 nan 0.000 0.562 163 T N 1.105 115.604 114.554 -0.091 0.000 2.607 163 T HA -0.191 4.037 4.350 -0.204 0.000 0.267 163 T C 2.325 176.959 174.700 -0.111 0.000 1.049 163 T CA 1.994 63.986 62.100 -0.179 0.000 1.162 163 T CB -0.219 68.398 68.868 -0.418 0.000 0.863 163 T HN 0.513 nan 8.240 nan 0.000 0.424 164 K N 1.392 121.802 120.400 0.016 0.000 2.147 164 K HA -0.025 4.172 4.320 -0.204 0.000 0.205 164 K C 1.992 178.565 176.600 -0.045 0.000 1.049 164 K CA 1.227 57.571 56.287 0.095 0.000 0.936 164 K CB -0.699 31.878 32.500 0.128 0.000 0.722 164 K HN 0.257 nan 8.250 nan 0.000 0.446 165 I N 0.669 121.198 120.570 -0.069 0.000 2.286 165 I HA -0.212 3.836 4.170 -0.204 0.000 0.248 165 I C 2.231 178.311 176.117 -0.062 0.000 1.115 165 I CA 1.534 62.783 61.300 -0.084 0.000 1.392 165 I CB -0.719 37.239 38.000 -0.069 0.000 1.065 165 I HN 0.341 nan 8.210 nan 0.000 0.418 166 M N -0.265 119.303 119.600 -0.053 0.000 2.287 166 M HA -0.017 4.340 4.480 -0.204 0.000 0.266 166 M C 0.380 176.661 176.300 -0.032 0.000 1.079 166 M CA 1.048 56.322 55.300 -0.044 0.000 1.146 166 M CB 0.103 32.672 32.600 -0.051 0.000 1.374 166 M HN 0.013 nan 8.290 nan 0.000 0.435 167 R N 1.439 121.924 120.500 -0.026 0.000 2.352 167 R HA 0.129 4.347 4.340 -0.204 0.000 0.304 167 R C 0.416 176.748 176.300 0.053 0.000 1.104 167 R CA -0.105 55.999 56.100 0.007 0.000 0.991 167 R CB 0.541 30.836 30.300 -0.009 0.000 1.140 167 R HN 0.305 nan 8.270 nan 0.000 0.540 168 E N 1.889 122.108 120.200 0.032 0.000 2.333 168 E HA -0.197 4.031 4.350 -0.204 0.000 0.198 168 E C -0.046 176.612 176.600 0.097 0.000 1.007 168 E CA 1.121 57.541 56.400 0.034 0.000 0.845 168 E CB 0.221 29.925 29.700 0.006 0.000 0.766 168 E HN 0.413 nan 8.360 nan 0.000 0.507 169 D N 0.378 120.845 120.400 0.111 0.000 2.340 169 D HA -0.015 4.503 4.640 -0.204 0.000 0.220 169 D C -0.136 176.265 176.300 0.168 0.000 1.039 169 D CA 0.040 54.111 54.000 0.118 0.000 0.866 169 D CB -0.232 40.617 40.800 0.082 0.000 0.913 169 D HN 0.151 nan 8.370 nan 0.000 0.523 170 F N 1.794 121.761 119.950 0.029 0.000 2.578 170 F HA -0.047 4.357 4.527 -0.205 0.000 0.381 170 F C 1.388 177.235 175.800 0.079 0.000 1.069 170 F CA -0.387 57.627 58.000 0.025 0.000 1.231 170 F CB 0.942 39.938 39.000 -0.005 0.000 1.086 170 F HN -0.289 nan 8.300 nan 0.000 0.564 171 V N 6.749 126.387 119.914 -0.460 0.000 2.720 171 V HA 0.050 4.047 4.120 -0.204 0.000 0.256 171 V C 1.203 176.990 176.094 -0.510 0.000 1.082 171 V CA 1.585 63.645 62.300 -0.399 0.000 1.101 171 V CB -1.329 30.300 31.823 -0.324 0.000 0.693 171 V HN 1.419 nan 8.190 nan 0.000 0.479 172 G N -2.063 105.900 108.800 -1.394 0.000 2.781 172 G HA2 0.041 3.878 3.960 -0.204 0.000 0.683 172 G HA3 0.041 3.878 3.960 -0.204 0.000 0.683 172 G C 0.514 175.212 174.900 -0.337 0.000 1.390 172 G CA -0.267 44.369 45.100 -0.775 0.000 0.850 172 G HN 1.141 nan 8.290 nan 0.000 0.557 173 A N 0.505 123.287 122.820 -0.064 0.000 1.865 173 A HA 0.242 4.440 4.320 -0.204 0.000 0.217 173 A C 3.074 180.687 177.584 0.048 0.000 1.191 173 A CA 3.850 55.909 52.037 0.037 0.000 0.623 173 A CB -1.134 17.922 19.000 0.094 0.000 0.826 173 A HN 2.594 nan 8.150 nan 0.000 0.444 174 A N -0.695 122.191 122.820 0.111 0.000 1.948 174 A HA 0.024 4.221 4.320 -0.204 0.000 0.220 174 A C 2.395 180.057 177.584 0.130 0.000 1.177 174 A CA 2.206 54.359 52.037 0.194 0.000 0.636 174 A CB -1.398 17.856 19.000 0.423 0.000 0.815 174 A HN 0.812 nan 8.150 nan 0.000 0.449 175 G N -0.438 108.394 108.800 0.054 0.000 2.402 175 G HA2 -0.085 3.753 3.960 -0.204 0.000 0.216 175 G HA3 -0.085 3.753 3.960 -0.204 0.000 0.216 175 G C 1.550 176.418 174.900 -0.052 0.000 1.162 175 G CA 0.918 45.997 45.100 -0.035 0.000 0.777 175 G HN 0.440 nan 8.290 nan 0.000 0.539 176 L N 0.614 121.796 121.223 -0.068 0.000 2.017 176 L HA -0.114 4.103 4.340 -0.204 0.000 0.208 176 L C 2.730 179.588 176.870 -0.020 0.000 1.073 176 L CA 1.294 56.100 54.840 -0.058 0.000 0.745 176 L CB -0.541 41.494 42.059 -0.040 0.000 0.894 176 L HN 0.295 nan 8.230 nan 0.000 0.432 177 N N 0.592 119.298 118.700 0.010 0.000 2.149 177 N HA -0.261 4.357 4.740 -0.204 0.000 0.188 177 N C 2.082 177.599 175.510 0.012 0.000 1.019 177 N CA 1.276 54.334 53.050 0.013 0.000 0.857 177 N CB 0.091 38.595 38.487 0.029 0.000 0.997 177 N HN 0.106 nan 8.380 nan 0.000 0.426 178 R N 0.993 121.521 120.500 0.047 0.000 2.096 178 R HA -0.020 4.198 4.340 -0.204 0.000 0.235 178 R C 2.195 178.593 176.300 0.163 0.000 1.127 178 R CA 1.002 57.169 56.100 0.112 0.000 0.968 178 R CB -0.797 29.585 30.300 0.137 0.000 0.861 178 R HN 0.095 nan 8.270 nan 0.000 0.440 179 V N -0.483 119.461 119.914 0.049 0.000 2.237 179 V HA -0.240 3.758 4.120 -0.204 0.000 0.245 179 V C 2.307 178.326 176.094 -0.124 0.000 1.046 179 V CA 1.952 64.232 62.300 -0.033 0.000 1.007 179 V CB -0.533 31.210 31.823 -0.133 0.000 0.638 179 V HN 0.161 nan 8.190 nan 0.000 0.445 180 V N 0.506 120.358 119.914 -0.105 0.000 2.469 180 V HA -0.285 3.712 4.120 -0.204 0.000 0.251 180 V C 2.635 178.668 176.094 -0.101 0.000 1.064 180 V CA 2.252 64.497 62.300 -0.092 0.000 1.066 180 V CB -0.982 30.825 31.823 -0.027 0.000 0.667 180 V HN 0.512 nan 8.190 nan 0.000 0.461 181 R N -0.496 119.944 120.500 -0.101 0.000 2.127 181 R HA -0.174 4.044 4.340 -0.204 0.000 0.238 181 R C 2.082 178.190 176.300 -0.320 0.000 1.134 181 R CA 2.000 57.968 56.100 -0.221 0.000 0.975 181 R CB -0.308 29.819 30.300 -0.288 0.000 0.865 181 R HN 0.500 nan 8.270 nan 0.000 0.447 182 F N -0.374 119.549 119.950 -0.044 0.000 2.530 182 F HA 0.106 4.511 4.527 -0.205 0.000 0.292 182 F C 2.432 178.259 175.800 0.045 0.000 1.109 182 F CA 0.421 58.438 58.000 0.028 0.000 1.450 182 F CB -0.302 38.735 39.000 0.062 0.000 1.114 182 F HN -0.065 nan 8.300 nan 0.000 0.560 183 M N 0.775 120.385 119.600 0.016 0.000 2.080 183 M HA -0.181 4.176 4.480 -0.204 0.000 0.260 183 M C 1.959 178.295 176.300 0.060 0.000 1.068 183 M CA 1.909 57.169 55.300 -0.067 0.000 1.109 183 M CB -0.341 32.081 32.600 -0.297 0.000 1.342 183 M HN 0.283 nan 8.290 nan 0.000 0.405 184 I N -2.226 118.346 120.570 0.003 0.000 3.646 184 I HA 0.105 4.152 4.170 -0.204 0.000 0.301 184 I C -0.038 176.086 176.117 0.012 0.000 1.276 184 I CA -0.046 61.251 61.300 -0.006 0.000 1.254 184 I CB -0.471 37.483 38.000 -0.077 0.000 1.020 184 I HN 0.023 nan 8.210 nan 0.000 0.473 185 D N 2.476 122.906 120.400 0.050 0.000 2.359 185 D HA 0.253 4.771 4.640 -0.204 0.000 0.230 185 D C -1.665 174.701 176.300 0.110 0.000 1.118 185 D CA -2.199 51.852 54.000 0.084 0.000 0.844 185 D CB 2.013 42.869 40.800 0.094 0.000 1.059 185 D HN -0.039 nan 8.370 nan 0.000 0.493 186 P HA -0.153 nan 4.420 nan 0.000 0.217 186 P C 0.629 177.900 177.300 -0.047 0.000 1.148 186 P CA 1.320 64.390 63.100 -0.050 0.000 0.828 186 P CB 0.176 31.777 31.700 -0.164 0.000 0.783 187 H N -1.975 117.137 119.070 0.070 0.000 2.456 187 H HA -0.040 4.394 4.556 -0.204 0.000 0.296 187 H C 0.929 176.339 175.328 0.138 0.000 1.079 187 H CA 0.880 56.981 56.048 0.088 0.000 1.322 187 H CB -0.468 29.351 29.762 0.095 0.000 1.388 187 H HN 0.160 nan 8.280 nan 0.000 0.538 188 D N 0.783 121.354 120.400 0.285 0.000 2.277 188 D HA -0.009 4.508 4.640 -0.204 0.000 0.249 188 D C 0.110 176.520 176.300 0.184 0.000 1.134 188 D CA -0.031 54.134 54.000 0.274 0.000 0.863 188 D CB 0.939 41.953 40.800 0.357 0.000 1.143 188 D HN 0.454 nan 8.370 nan 0.000 0.458 189 E N 2.373 122.662 120.200 0.149 0.000 2.479 189 E HA 0.052 4.279 4.350 -0.204 0.000 0.193 189 E C 0.220 176.844 176.600 0.039 0.000 1.049 189 E CA -0.120 56.337 56.400 0.094 0.000 0.870 189 E CB 0.616 30.369 29.700 0.090 0.000 0.944 189 E HN 0.199 nan 8.360 nan 0.000 0.492 190 R N 1.653 122.134 120.500 -0.031 0.000 2.643 190 R HA 0.092 4.310 4.340 -0.204 0.000 0.270 190 R C 0.659 176.904 176.300 -0.093 0.000 1.061 190 R CA 0.352 56.318 56.100 -0.223 0.000 1.107 190 R CB 0.539 30.404 30.300 -0.725 0.000 0.999 190 R HN 0.068 nan 8.270 nan 0.000 0.460 191 T N -2.043 112.449 114.554 -0.103 0.000 2.910 191 T HA 0.153 4.381 4.350 -0.204 0.000 0.279 191 T C 0.570 175.338 174.700 0.112 0.000 0.989 191 T CA -0.977 61.147 62.100 0.039 0.000 0.968 191 T CB 0.967 69.848 68.868 0.023 0.000 1.135 191 T HN 0.357 nan 8.240 nan 0.000 0.562 192 D N 0.473 120.978 120.400 0.175 0.000 2.144 192 D HA -0.109 4.409 4.640 -0.204 0.000 0.199 192 D C 2.183 178.596 176.300 0.188 0.000 0.984 192 D CA 1.213 55.349 54.000 0.226 0.000 0.834 192 D CB -0.076 40.801 40.800 0.128 0.000 0.955 192 D HN 0.739 nan 8.370 nan 0.000 0.465 193 E N 1.077 121.335 120.200 0.098 0.000 2.110 193 E HA -0.173 4.054 4.350 -0.204 0.000 0.193 193 E C 1.364 178.015 176.600 0.085 0.000 0.988 193 E CA 0.800 57.253 56.400 0.089 0.000 0.804 193 E CB -0.383 29.331 29.700 0.024 0.000 0.745 193 E HN 0.364 nan 8.360 nan 0.000 0.458 194 D N 0.667 121.048 120.400 -0.031 0.000 2.097 194 D HA -0.143 4.374 4.640 -0.204 0.000 0.195 194 D C 1.938 178.129 176.300 -0.180 0.000 0.989 194 D CA 1.108 55.009 54.000 -0.165 0.000 0.827 194 D CB -0.365 40.216 40.800 -0.365 0.000 0.966 194 D HN 0.271 nan 8.370 nan 0.000 0.456 195 Y N -0.361 119.933 120.300 -0.010 0.000 2.352 195 Y HA -0.162 4.266 4.550 -0.204 0.000 0.292 195 Y C 2.214 178.099 175.900 -0.025 0.000 1.136 195 Y CA 0.397 58.469 58.100 -0.046 0.000 1.227 195 Y CB -0.705 37.731 38.460 -0.040 0.000 0.991 195 Y HN 0.075 nan 8.280 nan 0.000 0.545 196 Y N 1.333 121.689 120.300 0.093 0.000 2.224 196 Y HA -0.201 4.227 4.550 -0.203 0.000 0.289 196 Y C 1.994 177.921 175.900 0.044 0.000 1.146 196 Y CA 1.525 59.666 58.100 0.068 0.000 1.182 196 Y CB -0.018 38.486 38.460 0.074 0.000 0.983 196 Y HN 0.009 nan 8.280 nan 0.000 0.524 197 E N 0.105 120.379 120.200 0.123 0.000 2.409 197 E HA -0.111 4.117 4.350 -0.204 0.000 0.198 197 E C 1.951 178.523 176.600 -0.046 0.000 1.024 197 E CA 0.791 57.221 56.400 0.051 0.000 0.861 197 E CB -0.018 29.713 29.700 0.051 0.000 0.788 197 E HN 0.570 nan 8.360 nan 0.000 0.521 198 L N -0.329 120.849 121.223 -0.075 0.000 2.265 198 L HA 0.040 4.257 4.340 -0.204 0.000 0.195 198 L C 1.628 178.420 176.870 -0.129 0.000 1.083 198 L CA 0.506 55.290 54.840 -0.093 0.000 0.798 198 L CB -0.121 41.891 42.059 -0.079 0.000 0.989 198 L HN 0.105 nan 8.230 nan 0.000 0.472 199 I N -2.718 117.753 120.570 -0.164 0.000 3.936 199 I HA 0.321 4.369 4.170 -0.204 0.000 0.330 199 I C 1.069 176.977 176.117 -0.349 0.000 1.509 199 I CA -0.408 60.765 61.300 -0.211 0.000 1.126 199 I CB -0.365 37.523 38.000 -0.186 0.000 1.115 199 I HN -0.041 nan 8.210 nan 0.000 0.424 200 G N 1.807 110.296 108.800 -0.519 0.000 3.455 200 G HA2 0.440 4.278 3.960 -0.204 0.000 0.250 200 G HA3 0.440 4.278 3.960 -0.204 0.000 0.250 200 G C -0.556 174.164 174.900 -0.301 0.000 1.071 200 G CA 0.101 44.684 45.100 -0.862 0.000 1.812 200 G HN 0.578 nan 8.290 nan 0.000 0.643 201 D N -2.429 117.964 120.400 -0.013 0.000 2.759 201 D HA 0.161 4.679 4.640 -0.204 0.000 0.321 201 D C 0.183 176.636 176.300 0.255 0.000 1.267 201 D CA -0.753 53.356 54.000 0.182 0.000 0.933 201 D CB 0.264 41.097 40.800 0.056 0.000 1.431 201 D HN -0.161 nan 8.370 nan 0.000 0.504 202 D N -0.683 119.833 120.400 0.193 0.000 2.310 202 D HA -0.062 4.456 4.640 -0.204 0.000 0.212 202 D C 0.316 176.707 176.300 0.152 0.000 0.965 202 D CA 0.835 54.937 54.000 0.168 0.000 0.879 202 D CB 0.057 40.918 40.800 0.101 0.000 0.921 202 D HN 0.359 nan 8.370 nan 0.000 0.510 203 D N -0.049 120.435 120.400 0.140 0.000 2.350 203 D HA 0.061 4.579 4.640 -0.204 0.000 0.213 203 D C 1.430 177.856 176.300 0.210 0.000 1.031 203 D CA 0.202 54.312 54.000 0.183 0.000 0.861 203 D CB 0.708 41.568 40.800 0.101 0.000 0.926 203 D HN 0.125 nan 8.370 nan 0.000 0.520 204 G N 0.461 109.330 108.800 0.115 0.000 3.022 204 G HA2 0.111 3.948 3.960 -0.204 0.000 0.157 204 G HA3 0.111 3.948 3.960 -0.204 0.000 0.157 204 G C 1.124 176.051 174.900 0.045 0.000 1.468 204 G CA -0.052 45.048 45.100 -0.000 0.000 1.058 204 G HN 0.037 nan 8.290 nan 0.000 0.581 205 V N -0.241 119.539 119.914 -0.222 0.000 2.469 205 V HA -0.085 3.913 4.120 -0.204 0.000 0.251 205 V C 2.445 178.401 176.094 -0.231 0.000 1.064 205 V CA 1.773 63.910 62.300 -0.270 0.000 1.066 205 V CB -0.667 30.852 31.823 -0.505 0.000 0.667 205 V HN 0.412 nan 8.190 nan 0.000 0.461 206 F N 0.909 120.897 119.950 0.064 0.000 2.802 206 F HA 0.255 4.660 4.527 -0.204 0.000 0.300 206 F C 2.125 177.929 175.800 0.008 0.000 1.168 206 F CA 0.638 58.657 58.000 0.033 0.000 1.433 206 F CB -1.062 37.951 39.000 0.021 0.000 1.115 206 F HN 0.240 nan 8.300 nan 0.000 0.582 207 G N -1.398 107.486 108.800 0.139 0.000 2.777 207 G HA2 -0.101 3.737 3.960 -0.204 0.000 0.211 207 G HA3 -0.101 3.737 3.960 -0.204 0.000 0.211 207 G C 0.384 175.059 174.900 -0.374 0.000 1.149 207 G CA -0.001 45.063 45.100 -0.060 0.000 0.785 207 G HN 0.345 nan 8.290 nan 0.000 0.536 208 C N 1.427 120.636 119.300 -0.152 0.000 2.632 208 C HA 0.471 4.808 4.460 -0.204 0.000 0.415 208 C C 1.630 176.551 174.990 -0.115 0.000 1.332 208 C CA -0.278 58.646 59.018 -0.157 0.000 1.874 208 C CB -0.467 27.347 27.740 0.124 0.000 2.596 208 C HN 0.464 nan 8.230 nan 0.000 0.590 209 M N 3.946 123.457 119.600 -0.148 0.000 2.419 209 M HA 0.081 4.439 4.480 -0.204 0.000 0.252 209 M C 1.042 177.320 176.300 -0.038 0.000 1.143 209 M CA 0.150 55.399 55.300 -0.085 0.000 0.985 209 M CB -0.387 32.148 32.600 -0.109 0.000 1.489 209 M HN 0.888 nan 8.290 nan 0.000 0.484 210 T N 1.123 115.669 114.554 -0.014 0.000 3.946 210 T HA -0.158 4.070 4.350 -0.204 0.000 0.356 210 T C 0.857 175.558 174.700 0.002 0.000 0.758 210 T CA 0.376 62.480 62.100 0.006 0.000 1.911 210 T CB -1.993 66.878 68.868 0.005 0.000 1.835 210 T HN 0.472 nan 8.240 nan 0.000 0.807 211 L N -0.363 120.860 121.223 0.001 0.000 2.201 211 L HA 0.088 4.306 4.340 -0.204 0.000 0.212 211 L C 2.046 178.930 176.870 0.023 0.000 1.105 211 L CA 1.277 56.119 54.840 0.004 0.000 0.775 211 L CB -0.245 41.813 42.059 -0.001 0.000 0.913 211 L HN 0.537 nan 8.230 nan 0.000 0.440 212 L N -1.672 119.576 121.223 0.042 0.000 4.813 212 L HA -0.362 3.856 4.340 -0.204 0.000 0.434 212 L C 1.923 178.849 176.870 0.093 0.000 1.106 212 L CA 0.250 55.130 54.840 0.067 0.000 0.991 212 L CB -1.578 40.500 42.059 0.031 0.000 2.005 212 L HN 0.352 nan 8.230 nan 0.000 0.817 213 A N -0.085 122.776 122.820 0.068 0.000 1.978 213 A HA -0.246 3.952 4.320 -0.204 0.000 0.220 213 A C 2.358 179.988 177.584 0.076 0.000 1.170 213 A CA 1.946 54.020 52.037 0.063 0.000 0.636 213 A CB -0.775 18.250 19.000 0.042 0.000 0.810 213 A HN 0.831 nan 8.150 nan 0.000 0.448 214 C N -1.839 117.516 119.300 0.091 0.000 2.413 214 C HA -0.159 4.178 4.460 -0.204 0.000 0.277 214 C C 2.556 177.601 174.990 0.091 0.000 1.228 214 C CA 1.447 60.519 59.018 0.091 0.000 1.731 214 C CB -1.804 26.000 27.740 0.108 0.000 2.042 214 C HN 0.748 nan 8.230 nan 0.000 0.468 215 H N 1.429 120.520 119.070 0.035 0.000 2.421 215 H HA -0.066 4.367 4.556 -0.204 0.000 0.298 215 H C 1.458 176.798 175.328 0.021 0.000 1.087 215 H CA 2.104 58.167 56.048 0.026 0.000 1.330 215 H CB -0.299 29.477 29.762 0.023 0.000 1.388 215 H HN 0.501 nan 8.280 nan 0.000 0.526 216 D N -0.430 120.033 120.400 0.105 0.000 2.349 216 D HA -0.046 4.471 4.640 -0.204 0.000 0.215 216 D C 1.669 177.974 176.300 0.008 0.000 1.016 216 D CA 0.966 54.999 54.000 0.055 0.000 0.870 216 D CB 0.590 41.439 40.800 0.083 0.000 0.917 216 D HN 0.495 nan 8.370 nan 0.000 0.524 217 V N -2.221 117.696 119.914 0.004 0.000 3.604 217 V HA 0.229 4.227 4.120 -0.204 0.000 0.277 217 V C 0.995 177.082 176.094 -0.012 0.000 1.399 217 V CA -0.650 61.653 62.300 0.005 0.000 1.034 217 V CB -0.320 31.519 31.823 0.026 0.000 0.824 217 V HN 0.051 nan 8.190 nan 0.000 0.439 218 C N 5.669 124.945 119.300 -0.039 0.000 2.616 218 C HA 0.296 4.634 4.460 -0.204 0.000 0.402 218 C C 0.319 175.276 174.990 -0.056 0.000 1.436 218 C CA -0.316 58.674 59.018 -0.046 0.000 1.521 218 C CB 0.221 27.913 27.740 -0.080 0.000 2.413 218 C HN 0.582 nan 8.230 nan 0.000 0.617 219 P HA -0.087 nan 4.420 nan 0.000 0.231 219 P C 0.578 177.852 177.300 -0.043 0.000 1.158 219 P CA 1.389 64.470 63.100 -0.032 0.000 0.763 219 P CB 0.024 31.713 31.700 -0.019 0.000 0.805 220 K N -0.449 119.917 120.400 -0.057 0.000 2.387 220 K HA 0.129 4.327 4.320 -0.204 0.000 0.203 220 K C 0.229 176.783 176.600 -0.076 0.000 1.030 220 K CA -0.378 55.870 56.287 -0.064 0.000 1.099 220 K CB -0.131 32.324 32.500 -0.076 0.000 0.863 220 K HN 0.056 nan 8.250 nan 0.000 0.529 221 N N 1.681 120.322 118.700 -0.098 0.000 2.705 221 N HA -0.211 4.407 4.740 -0.204 0.000 0.255 221 N C -0.642 174.790 175.510 -0.130 0.000 1.008 221 N CA 0.491 53.458 53.050 -0.138 0.000 0.742 221 N CB -1.125 37.307 38.487 -0.092 0.000 0.906 221 N HN 0.101 nan 8.380 nan 0.000 0.541 222 L N 1.504 122.650 121.223 -0.128 0.000 2.397 222 L HA 0.201 4.418 4.340 -0.204 0.000 0.271 222 L C -1.029 175.813 176.870 -0.046 0.000 1.148 222 L CA -1.172 53.620 54.840 -0.079 0.000 0.825 222 L CB 0.144 42.168 42.059 -0.059 0.000 1.117 222 L HN 0.058 nan 8.230 nan 0.000 0.456 223 P HA 0.016 nan 4.420 nan 0.000 0.246 223 P C 0.989 178.393 177.300 0.175 0.000 1.675 223 P CA 0.243 63.426 63.100 0.139 0.000 0.908 223 P CB -0.068 31.667 31.700 0.059 0.000 1.890 224 L N -0.408 120.973 121.223 0.263 0.000 1.989 224 L HA -0.230 3.988 4.340 -0.204 0.000 0.211 224 L C 2.846 179.827 176.870 0.184 0.000 1.071 224 L CA 1.664 56.642 54.840 0.229 0.000 0.749 224 L CB -1.133 41.062 42.059 0.228 0.000 0.890 224 L HN 0.201 nan 8.230 nan 0.000 0.431 225 Q N 0.747 120.646 119.800 0.164 0.000 1.998 225 Q HA -0.286 3.932 4.340 -0.204 0.000 0.209 225 Q C 2.298 178.273 176.000 -0.042 0.000 1.002 225 Q CA 3.102 58.834 55.803 -0.119 0.000 0.858 225 Q CB -0.311 28.096 28.738 -0.553 0.000 0.932 225 Q HN 0.621 nan 8.270 nan 0.000 0.416 226 S N -0.357 115.324 115.700 -0.032 0.000 2.383 226 S HA -0.097 4.251 4.470 -0.204 0.000 0.227 226 S C 1.906 176.542 174.600 0.059 0.000 1.026 226 S CA 1.243 59.449 58.200 0.010 0.000 0.981 226 S CB -0.188 63.014 63.200 0.004 0.000 0.818 226 S HN 0.198 nan 8.310 nan 0.000 0.472 227 K N 1.272 121.704 120.400 0.055 0.000 2.097 227 K HA 0.188 4.386 4.320 -0.204 0.000 0.205 227 K C 1.881 178.551 176.600 0.116 0.000 1.050 227 K CA 0.965 57.292 56.287 0.067 0.000 0.938 227 K CB -0.518 31.995 32.500 0.022 0.000 0.718 227 K HN 0.358 nan 8.250 nan 0.000 0.442 228 I N 0.504 121.123 120.570 0.082 0.000 2.202 228 I HA -0.181 3.866 4.170 -0.204 0.000 0.242 228 I C 2.176 178.330 176.117 0.062 0.000 1.091 228 I CA 1.452 62.792 61.300 0.065 0.000 1.368 228 I CB -1.453 36.585 38.000 0.063 0.000 1.058 228 I HN 0.119 nan 8.210 nan 0.000 0.410 229 A N 0.401 123.261 122.820 0.067 0.000 1.908 229 A HA -0.296 3.901 4.320 -0.204 0.000 0.218 229 A C 2.379 180.008 177.584 0.074 0.000 1.181 229 A CA 1.710 53.782 52.037 0.058 0.000 0.627 229 A CB -1.239 17.791 19.000 0.049 0.000 0.818 229 A HN 0.499 nan 8.150 nan 0.000 0.445 230 Y N 0.073 120.367 120.300 -0.011 0.000 2.114 230 Y HA -0.211 4.216 4.550 -0.204 0.000 0.282 230 Y C 2.006 177.895 175.900 -0.019 0.000 1.165 230 Y CA 2.067 60.158 58.100 -0.014 0.000 1.148 230 Y CB -0.432 38.014 38.460 -0.023 0.000 0.972 230 Y HN 0.246 nan 8.280 nan 0.000 0.504 231 L N 0.789 121.995 121.223 -0.028 0.000 2.093 231 L HA -0.111 4.107 4.340 -0.204 0.000 0.208 231 L C 2.617 179.398 176.870 -0.147 0.000 1.085 231 L CA 1.791 56.548 54.840 -0.139 0.000 0.755 231 L CB -0.862 41.173 42.059 -0.040 0.000 0.904 231 L HN 0.225 nan 8.230 nan 0.000 0.435 232 R N -0.721 119.730 120.500 -0.082 0.000 2.073 232 R HA -0.144 4.074 4.340 -0.204 0.000 0.234 232 R C 2.467 178.771 176.300 0.006 0.000 1.134 232 R CA 1.606 57.682 56.100 -0.040 0.000 0.952 232 R CB -0.164 30.146 30.300 0.017 0.000 0.850 232 R HN 0.347 nan 8.270 nan 0.000 0.433 233 R N 0.341 120.817 120.500 -0.039 0.000 2.091 233 R HA -0.156 4.061 4.340 -0.204 0.000 0.238 233 R C 2.324 178.585 176.300 -0.065 0.000 1.136 233 R CA 1.783 57.859 56.100 -0.039 0.000 0.959 233 R CB -0.176 30.082 30.300 -0.070 0.000 0.856 233 R HN 0.243 nan 8.270 nan 0.000 0.437 234 K N -0.336 119.958 120.400 -0.175 0.000 2.097 234 K HA -0.024 4.174 4.320 -0.204 0.000 0.205 234 K C 2.056 178.652 176.600 -0.006 0.000 1.050 234 K CA 0.963 57.159 56.287 -0.152 0.000 0.938 234 K CB 0.039 32.350 32.500 -0.314 0.000 0.718 234 K HN 0.071 nan 8.250 nan 0.000 0.442 235 M N 0.334 119.959 119.600 0.042 0.000 2.319 235 M HA -0.065 4.293 4.480 -0.204 0.000 0.265 235 M C 2.078 178.616 176.300 0.396 0.000 1.068 235 M CA 0.886 56.323 55.300 0.227 0.000 1.118 235 M CB -0.454 32.197 32.600 0.086 0.000 1.395 235 M HN -0.063 nan 8.290 nan 0.000 0.435 236 V N 0.060 120.160 119.914 0.311 0.000 3.510 236 V HA -0.048 3.949 4.120 -0.204 0.000 0.270 236 V C 1.240 177.399 176.094 0.109 0.000 1.201 236 V CA 1.110 63.574 62.300 0.273 0.000 1.166 236 V CB -0.365 31.590 31.823 0.220 0.000 0.825 236 V HN 0.398 nan 8.190 nan 0.000 0.484 237 S N -0.849 114.896 115.700 0.074 0.000 2.554 237 S HA 0.264 4.611 4.470 -0.204 0.000 0.226 237 S C 0.350 174.939 174.600 -0.019 0.000 0.980 237 S CA -0.223 57.985 58.200 0.014 0.000 0.939 237 S CB 0.732 63.934 63.200 0.003 0.000 0.832 237 S HN 0.259 nan 8.310 nan 0.000 0.486 238 V N 3.961 123.850 119.914 -0.042 0.000 2.508 238 V HA 0.347 4.344 4.120 -0.204 0.000 0.281 238 V C 0.241 176.222 176.094 -0.187 0.000 1.041 238 V CA -0.130 62.089 62.300 -0.135 0.000 1.016 238 V CB -0.372 31.293 31.823 -0.264 0.000 0.984 238 V HN 0.530 nan 8.190 nan 0.000 0.478 239 N N 0.000 118.622 118.700 -0.130 0.000 1.763 239 N HA 0.000 4.618 4.740 -0.204 0.000 0.220 239 N CA 0.000 52.986 53.050 -0.107 0.000 0.885 239 N CB 0.000 38.404 38.487 -0.138 0.000 1.341 239 N HN 0.000 nan 8.380 nan 0.000 0.667