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 3pfh_1_D DATA FIRST_RESID 10 DATA SEQUENCE PQADYSGEIA ELYDLVHQGK GKDYHREAAD LAALVRRHSP KAASLLDVAC DATA SEQUENCE GTGMHLRHLA DSFGTVEGLE LSADMLAIAR RRNPDAVLHH GDMRDFSLGR DATA SEQUENCE RFSAVTCMFS SIGHLAGQAE LDAALERFAA HVLPDGVVVV EPWWFPENFT DATA SEQUENCE PGYVAAGTVE AGGTTVTRVS HSSREGEATR IEVHYLVAGP DRGITHHEES DATA SEQUENCE HRITLFTREQ YERAFTAAGL SVEFMPGGPS GRGLFTGLPG A 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 10 P HA 0.000 nan 4.420 nan 0.000 0.216 10 P C 0.000 177.238 177.300 -0.104 0.000 1.155 10 P CA 0.000 63.037 63.100 -0.105 0.000 0.800 10 P CB 0.000 31.641 31.700 -0.098 0.000 0.726 11 Q N -1.344 118.367 119.800 -0.148 0.000 2.472 11 Q HA 0.806 5.144 4.340 -0.003 0.000 0.281 11 Q C -1.515 174.300 176.000 -0.308 0.000 0.997 11 Q CA -0.898 54.804 55.803 -0.168 0.000 0.828 11 Q CB 1.506 30.168 28.738 -0.127 0.000 1.443 11 Q HN 0.589 nan 8.270 nan 0.000 0.390 12 A N 1.413 124.060 122.820 -0.289 0.000 2.594 12 A HA 0.304 4.622 4.320 -0.003 0.000 0.292 12 A C -0.234 177.222 177.584 -0.213 0.000 1.026 12 A CA 0.328 52.111 52.037 -0.423 0.000 0.983 12 A CB 0.095 18.955 19.000 -0.234 0.000 1.233 12 A HN 0.757 nan 8.150 nan 0.000 0.519 13 D N -2.636 117.661 120.400 -0.171 0.000 2.562 13 D HA 0.039 4.677 4.640 -0.003 0.000 0.246 13 D C -0.400 175.978 176.300 0.130 0.000 1.347 13 D CA -0.420 53.589 54.000 0.014 0.000 0.800 13 D CB -1.000 39.802 40.800 0.003 0.000 1.111 13 D HN 0.147 nan 8.370 nan 0.000 0.508 14 Y N 1.030 121.359 120.300 0.048 0.000 2.988 14 Y HA -0.211 4.337 4.550 -0.003 0.000 0.193 14 Y C 0.302 176.192 175.900 -0.017 0.000 1.388 14 Y CA 0.896 59.017 58.100 0.036 0.000 0.904 14 Y CB -2.083 36.367 38.460 -0.016 0.000 1.297 14 Y HN 0.331 nan 8.280 nan 0.000 0.432 15 S N -1.349 114.389 115.700 0.063 0.000 2.651 15 S HA 0.906 5.374 4.470 -0.003 0.000 0.279 15 S C 0.497 175.085 174.600 -0.020 0.000 1.148 15 S CA -0.203 58.009 58.200 0.020 0.000 0.837 15 S CB 2.117 65.323 63.200 0.011 0.000 1.138 15 S HN 1.796 nan 8.310 nan 0.000 0.478 16 G N 1.497 110.280 108.800 -0.029 0.000 2.566 16 G HA2 -0.332 3.626 3.960 -0.003 0.000 0.280 16 G HA3 -0.332 3.626 3.960 -0.003 0.000 0.280 16 G C 0.530 175.379 174.900 -0.084 0.000 1.225 16 G CA 0.709 45.781 45.100 -0.046 0.000 0.966 16 G HN 1.073 nan 8.290 nan 0.000 0.560 17 E N -0.323 119.795 120.200 -0.137 0.000 2.204 17 E HA -0.054 4.294 4.350 -0.003 0.000 0.194 17 E C 2.736 179.154 176.600 -0.304 0.000 0.989 17 E CA 0.891 57.143 56.400 -0.247 0.000 0.824 17 E CB -0.139 29.300 29.700 -0.434 0.000 0.756 17 E HN 0.433 nan 8.360 nan 0.000 0.477 18 I N 1.297 121.701 120.570 -0.275 0.000 2.118 18 I HA -0.289 3.879 4.170 -0.003 0.000 0.241 18 I C 2.497 178.593 176.117 -0.035 0.000 1.070 18 I CA 1.546 62.700 61.300 -0.243 0.000 1.327 18 I CB -1.709 36.216 38.000 -0.126 0.000 1.034 18 I HN 0.137 nan 8.210 nan 0.000 0.405 19 A N 0.348 123.178 122.820 0.017 0.000 1.940 19 A HA -0.217 4.101 4.320 -0.003 0.000 0.219 19 A C 2.240 179.858 177.584 0.056 0.000 1.176 19 A CA 1.669 53.749 52.037 0.071 0.000 0.631 19 A CB -0.690 18.324 19.000 0.024 0.000 0.814 19 A HN 0.526 nan 8.150 nan 0.000 0.446 20 E N -0.448 119.741 120.200 -0.018 0.000 2.204 20 E HA -0.093 4.256 4.350 -0.003 0.000 0.194 20 E C 1.601 178.200 176.600 -0.002 0.000 0.989 20 E CA 0.924 57.310 56.400 -0.022 0.000 0.824 20 E CB -0.199 29.465 29.700 -0.061 0.000 0.756 20 E HN 0.645 nan 8.360 nan 0.000 0.477 21 L N -0.237 120.964 121.223 -0.035 0.000 2.509 21 L HA -0.022 4.317 4.340 -0.003 0.000 0.222 21 L C 2.069 179.014 176.870 0.126 0.000 1.123 21 L CA 0.064 54.895 54.840 -0.016 0.000 0.856 21 L CB -0.198 41.746 42.059 -0.193 0.000 0.985 21 L HN 0.148 nan 8.230 nan 0.000 0.456 22 Y N 1.512 121.863 120.300 0.086 0.000 2.081 22 Y HA -0.361 4.188 4.550 -0.003 0.000 0.280 22 Y C 2.279 178.343 175.900 0.273 0.000 1.163 22 Y CA 2.074 60.319 58.100 0.243 0.000 1.135 22 Y CB 0.050 38.674 38.460 0.272 0.000 0.970 22 Y HN 0.221 nan 8.280 nan 0.000 0.498 23 D N -0.082 120.533 120.400 0.359 0.000 2.144 23 D HA -0.162 4.476 4.640 -0.003 0.000 0.200 23 D C 2.113 178.496 176.300 0.138 0.000 0.978 23 D CA 1.297 55.435 54.000 0.231 0.000 0.833 23 D CB -0.484 40.399 40.800 0.138 0.000 0.961 23 D HN 0.384 nan 8.370 nan 0.000 0.470 24 L N 1.042 122.329 121.223 0.106 0.000 2.027 24 L HA -0.123 4.215 4.340 -0.003 0.000 0.206 24 L C 2.354 179.258 176.870 0.056 0.000 1.074 24 L CA 1.383 56.267 54.840 0.073 0.000 0.745 24 L CB -0.725 41.370 42.059 0.060 0.000 0.898 24 L HN 0.039 nan 8.230 nan 0.000 0.433 25 V N -3.307 116.624 119.914 0.028 0.000 2.548 25 V HA -0.196 3.922 4.120 -0.003 0.000 0.249 25 V C 2.430 178.442 176.094 -0.138 0.000 1.055 25 V CA 1.701 63.973 62.300 -0.047 0.000 1.065 25 V CB -1.241 30.562 31.823 -0.034 0.000 0.681 25 V HN 0.538 nan 8.190 nan 0.000 0.462 26 H N 0.181 119.255 119.070 0.006 0.000 2.436 26 H HA -0.015 4.539 4.556 -0.003 0.000 0.294 26 H C 2.327 177.683 175.328 0.046 0.000 1.048 26 H CA 1.861 57.912 56.048 0.005 0.000 1.353 26 H CB 0.057 29.771 29.762 -0.080 0.000 1.414 26 H HN 0.605 nan 8.280 nan 0.000 0.536 27 Q N 0.678 120.577 119.800 0.164 0.000 2.061 27 Q HA -0.110 4.228 4.340 -0.003 0.000 0.204 27 Q C 2.427 178.475 176.000 0.080 0.000 0.984 27 Q CA 1.611 57.487 55.803 0.122 0.000 0.846 27 Q CB -0.247 28.552 28.738 0.102 0.000 0.902 27 Q HN 0.439 nan 8.270 nan 0.000 0.421 28 G N 0.538 109.375 108.800 0.062 0.000 2.432 28 G HA2 -0.238 3.720 3.960 -0.003 0.000 0.219 28 G HA3 -0.238 3.720 3.960 -0.003 0.000 0.219 28 G C 1.234 176.164 174.900 0.050 0.000 1.135 28 G CA 0.757 45.885 45.100 0.048 0.000 0.767 28 G HN 0.293 nan 8.290 nan 0.000 0.550 29 K N -0.366 120.069 120.400 0.059 0.000 2.486 29 K HA 0.251 4.569 4.320 -0.003 0.000 0.194 29 K C 1.589 178.232 176.600 0.070 0.000 1.033 29 K CA 0.484 56.817 56.287 0.077 0.000 1.004 29 K CB 0.146 32.717 32.500 0.118 0.000 0.798 29 K HN 0.338 nan 8.250 nan 0.000 0.495 30 G N 1.716 110.549 108.800 0.056 0.000 2.144 30 G HA2 -0.295 3.663 3.960 -0.003 0.000 0.218 30 G HA3 -0.295 3.663 3.960 -0.003 0.000 0.218 30 G C -0.191 174.708 174.900 -0.001 0.000 0.988 30 G CA -0.166 44.954 45.100 0.033 0.000 0.659 30 G HN 0.268 nan 8.290 nan 0.000 0.522 31 K N 0.921 121.314 120.400 -0.012 0.000 2.379 31 K HA 0.341 4.659 4.320 -0.003 0.000 0.284 31 K C -0.825 175.699 176.600 -0.127 0.000 1.044 31 K CA -0.171 56.020 56.287 -0.160 0.000 0.974 31 K CB 0.378 32.696 32.500 -0.303 0.000 0.962 31 K HN 0.066 nan 8.250 nan 0.000 0.474 32 D N 4.835 125.120 120.400 -0.191 0.000 2.477 32 D HA 0.081 4.719 4.640 -0.003 0.000 0.239 32 D C -0.094 176.121 176.300 -0.141 0.000 1.102 32 D CA -0.370 53.581 54.000 -0.082 0.000 0.901 32 D CB 0.269 41.039 40.800 -0.051 0.000 1.026 32 D HN 0.496 nan 8.370 nan 0.000 0.515 33 Y N 1.463 121.670 120.300 -0.154 0.000 2.439 33 Y HA -0.108 4.440 4.550 -0.003 0.000 0.292 33 Y C 2.343 178.056 175.900 -0.311 0.000 1.130 33 Y CA 0.827 58.808 58.100 -0.199 0.000 1.254 33 Y CB -0.221 38.128 38.460 -0.185 0.000 1.000 33 Y HN 0.625 nan 8.280 nan 0.000 0.554 34 H N 0.648 119.434 119.070 -0.473 0.000 2.267 34 H HA -0.206 4.348 4.556 -0.003 0.000 0.297 34 H C 2.400 177.593 175.328 -0.225 0.000 1.080 34 H CA 2.039 57.694 56.048 -0.655 0.000 1.278 34 H CB 0.153 29.633 29.762 -0.470 0.000 1.365 34 H HN 0.172 nan 8.280 nan 0.000 0.489 35 R N 1.076 121.500 120.500 -0.126 0.000 2.081 35 R HA -0.107 4.231 4.340 -0.003 0.000 0.235 35 R C 2.432 178.658 176.300 -0.125 0.000 1.131 35 R CA 1.985 58.016 56.100 -0.116 0.000 0.960 35 R CB -0.419 29.862 30.300 -0.030 0.000 0.856 35 R HN 0.519 nan 8.270 nan 0.000 0.436 36 E N -0.337 119.806 120.200 -0.094 0.000 2.058 36 E HA -0.211 4.138 4.350 -0.003 0.000 0.194 36 E C 1.937 178.534 176.600 -0.005 0.000 0.997 36 E CA 1.432 57.806 56.400 -0.044 0.000 0.801 36 E CB -0.264 29.436 29.700 0.000 0.000 0.746 36 E HN 0.501 nan 8.360 nan 0.000 0.450 37 A N 1.423 124.268 122.820 0.043 0.000 1.902 37 A HA -0.116 4.202 4.320 -0.003 0.000 0.217 37 A C 2.380 179.956 177.584 -0.015 0.000 1.181 37 A CA 1.722 53.803 52.037 0.073 0.000 0.623 37 A CB -0.585 18.506 19.000 0.152 0.000 0.818 37 A HN 0.299 nan 8.150 nan 0.000 0.443 38 A N -0.002 122.735 122.820 -0.138 0.000 1.898 38 A HA -0.157 4.161 4.320 -0.003 0.000 0.216 38 A C 1.767 179.311 177.584 -0.068 0.000 1.181 38 A CA 1.831 53.786 52.037 -0.137 0.000 0.620 38 A CB -0.556 18.308 19.000 -0.228 0.000 0.819 38 A HN 0.445 nan 8.150 nan 0.000 0.442 39 D N -0.450 119.911 120.400 -0.066 0.000 2.144 39 D HA -0.120 4.518 4.640 -0.003 0.000 0.199 39 D C 1.793 178.082 176.300 -0.018 0.000 0.984 39 D CA 1.083 55.056 54.000 -0.046 0.000 0.834 39 D CB -0.362 40.403 40.800 -0.058 0.000 0.955 39 D HN 0.328 nan 8.370 nan 0.000 0.465 40 L N 0.710 121.928 121.223 -0.009 0.000 2.093 40 L HA -0.010 4.328 4.340 -0.003 0.000 0.208 40 L C 2.074 179.009 176.870 0.108 0.000 1.085 40 L CA 1.432 56.282 54.840 0.016 0.000 0.755 40 L CB -0.664 41.377 42.059 -0.029 0.000 0.904 40 L HN -0.039 nan 8.230 nan 0.000 0.435 41 A N -0.738 122.170 122.820 0.146 0.000 1.898 41 A HA -0.022 4.296 4.320 -0.003 0.000 0.216 41 A C 2.442 180.104 177.584 0.129 0.000 1.181 41 A CA 1.482 53.670 52.037 0.252 0.000 0.620 41 A CB -1.033 17.998 19.000 0.051 0.000 0.819 41 A HN 0.509 nan 8.150 nan 0.000 0.442 42 A N -0.237 122.605 122.820 0.038 0.000 1.877 42 A HA -0.074 4.244 4.320 -0.003 0.000 0.216 42 A C 2.156 179.753 177.584 0.023 0.000 1.186 42 A CA 1.775 53.815 52.037 0.005 0.000 0.620 42 A CB -0.685 18.301 19.000 -0.023 0.000 0.822 42 A HN 0.763 nan 8.150 nan 0.000 0.443 43 L N -0.123 121.125 121.223 0.042 0.000 2.046 43 L HA -0.111 4.228 4.340 -0.003 0.000 0.208 43 L C 2.346 179.307 176.870 0.151 0.000 1.077 43 L CA 1.922 56.801 54.840 0.065 0.000 0.747 43 L CB -0.463 41.644 42.059 0.080 0.000 0.896 43 L HN 0.141 nan 8.230 nan 0.000 0.432 44 V N -0.305 119.718 119.914 0.180 0.000 2.295 44 V HA -0.288 3.830 4.120 -0.003 0.000 0.246 44 V C 2.804 179.017 176.094 0.199 0.000 1.049 44 V CA 2.065 64.498 62.300 0.220 0.000 1.024 44 V CB -0.626 31.339 31.823 0.236 0.000 0.648 44 V HN 0.425 nan 8.190 nan 0.000 0.447 45 R N -0.367 120.232 120.500 0.164 0.000 2.120 45 R HA -0.126 4.212 4.340 -0.003 0.000 0.234 45 R C 2.413 178.724 176.300 0.019 0.000 1.123 45 R CA 1.369 57.526 56.100 0.094 0.000 0.975 45 R CB -0.426 29.898 30.300 0.041 0.000 0.866 45 R HN 0.397 nan 8.270 nan 0.000 0.446 46 R N -0.929 119.539 120.500 -0.054 0.000 2.091 46 R HA -0.159 4.179 4.340 -0.003 0.000 0.238 46 R C 1.242 177.396 176.300 -0.244 0.000 1.136 46 R CA 2.067 58.049 56.100 -0.197 0.000 0.959 46 R CB -0.152 29.943 30.300 -0.343 0.000 0.856 46 R HN 0.442 nan 8.270 nan 0.000 0.437 47 H N -2.474 116.622 119.070 0.043 0.000 2.553 47 H HA 0.237 4.791 4.556 -0.003 0.000 0.265 47 H C -0.200 175.160 175.328 0.053 0.000 0.964 47 H CA 0.624 56.699 56.048 0.046 0.000 1.156 47 H CB 0.820 30.612 29.762 0.050 0.000 1.411 47 H HN 0.002 nan 8.280 nan 0.000 0.558 48 S N -0.133 115.651 115.700 0.141 0.000 2.849 48 S HA 0.146 4.615 4.470 -0.003 0.000 0.141 48 S C -2.433 172.229 174.600 0.105 0.000 1.109 48 S CA -0.986 57.287 58.200 0.122 0.000 1.106 48 S CB 0.095 63.377 63.200 0.138 0.000 1.637 48 S HN -0.122 nan 8.310 nan 0.000 0.457 49 P HA -0.111 nan 4.420 nan 0.000 0.218 49 P C 0.462 177.797 177.300 0.059 0.000 1.146 49 P CA 1.253 64.382 63.100 0.049 0.000 0.813 49 P CB 0.035 31.751 31.700 0.026 0.000 0.778 50 K N -2.059 118.386 120.400 0.074 0.000 2.537 50 K HA 0.470 4.788 4.320 -0.003 0.000 0.206 50 K C 0.267 176.935 176.600 0.113 0.000 1.041 50 K CA -1.093 55.238 56.287 0.073 0.000 1.090 50 K CB -1.103 31.428 32.500 0.052 0.000 0.833 50 K HN -0.099 nan 8.250 nan 0.000 0.493 51 A N 0.795 123.714 122.820 0.166 0.000 2.565 51 A HA 0.460 4.778 4.320 -0.003 0.000 0.237 51 A C 0.906 178.691 177.584 0.336 0.000 1.053 51 A CA 0.609 52.791 52.037 0.243 0.000 0.755 51 A CB 0.181 19.373 19.000 0.320 0.000 0.980 51 A HN 0.536 nan 8.150 nan 0.000 0.506 52 A N 1.556 124.554 122.820 0.297 0.000 2.377 52 A HA 0.525 4.843 4.320 -0.003 0.000 0.209 52 A C 0.741 178.506 177.584 0.302 0.000 1.359 52 A CA 0.879 53.090 52.037 0.291 0.000 1.026 52 A CB -0.136 18.954 19.000 0.149 0.000 1.224 52 A HN 1.834 nan 8.150 nan 0.000 0.528 53 S N -0.864 114.956 115.700 0.200 0.000 2.588 53 S HA 0.815 5.283 4.470 -0.003 0.000 0.275 53 S C -1.157 173.473 174.600 0.050 0.000 1.130 53 S CA -0.609 57.692 58.200 0.168 0.000 0.855 53 S CB 1.721 65.020 63.200 0.166 0.000 1.116 53 S HN 0.862 nan 8.310 nan 0.000 0.472 54 L N 1.599 122.869 121.223 0.079 0.000 2.526 54 L HA 0.695 5.033 4.340 -0.003 0.000 0.263 54 L C -2.141 174.566 176.870 -0.273 0.000 0.943 54 L CA -0.830 53.894 54.840 -0.193 0.000 0.859 54 L CB 1.934 43.706 42.059 -0.478 0.000 1.313 54 L HN 0.848 nan 8.230 nan 0.000 0.406 55 L N 3.942 124.814 121.223 -0.584 0.000 2.287 55 L HA 0.541 4.879 4.340 -0.003 0.000 0.287 55 L C -0.949 175.638 176.870 -0.471 0.000 1.022 55 L CA 0.119 54.480 54.840 -0.798 0.000 0.814 55 L CB 1.318 42.613 42.059 -1.273 0.000 1.217 55 L HN 0.575 nan 8.230 nan 0.000 0.420 56 D N 3.973 124.169 120.400 -0.341 0.000 2.359 56 D HA 0.346 4.984 4.640 -0.003 0.000 0.230 56 D C -0.815 175.316 176.300 -0.281 0.000 1.118 56 D CA -0.024 53.819 54.000 -0.261 0.000 0.844 56 D CB 1.064 41.782 40.800 -0.138 0.000 1.059 56 D HN 0.326 nan 8.370 nan 0.000 0.493 57 V N 3.004 122.713 119.914 -0.341 0.000 2.539 57 V HA 0.567 4.685 4.120 -0.003 0.000 0.292 57 V C 0.749 176.722 176.094 -0.202 0.000 1.045 57 V CA -0.429 61.662 62.300 -0.349 0.000 0.945 57 V CB 1.126 32.670 31.823 -0.464 0.000 0.993 57 V HN 0.868 nan 8.190 nan 0.000 0.464 58 A N 2.706 125.428 122.820 -0.165 0.000 2.610 58 A HA -0.220 4.098 4.320 -0.003 0.000 0.299 58 A C 1.286 178.811 177.584 -0.098 0.000 1.487 58 A CA 0.803 52.773 52.037 -0.113 0.000 0.743 58 A CB -2.017 16.958 19.000 -0.042 0.000 1.070 58 A HN 1.813 nan 8.150 nan 0.000 0.439 59 C N -1.907 117.326 119.300 -0.112 0.000 2.522 59 C HA 0.477 4.936 4.460 -0.003 0.000 0.271 59 C C 2.413 177.347 174.990 -0.093 0.000 1.425 59 C CA 0.348 59.326 59.018 -0.066 0.000 1.751 59 C CB -1.456 26.236 27.740 -0.081 0.000 1.775 59 C HN 2.672 nan 8.230 nan 0.000 0.557 60 G N 1.840 110.536 108.800 -0.174 0.000 2.596 60 G HA2 -0.375 3.583 3.960 -0.003 0.000 0.304 60 G HA3 -0.375 3.583 3.960 -0.003 0.000 0.304 60 G C 0.885 175.632 174.900 -0.257 0.000 1.189 60 G CA 2.027 46.948 45.100 -0.298 0.000 0.986 60 G HN 1.270 nan 8.290 nan 0.000 0.548 61 T N -1.163 113.224 114.554 -0.277 0.000 3.144 61 T HA 0.473 4.821 4.350 -0.003 0.000 0.249 61 T C 2.172 176.784 174.700 -0.148 0.000 1.089 61 T CA 1.448 63.436 62.100 -0.187 0.000 0.989 61 T CB 0.143 68.926 68.868 -0.141 0.000 0.992 61 T HN 2.757 nan 8.240 nan 0.000 0.540 62 G N 1.323 110.041 108.800 -0.135 0.000 2.132 62 G HA2 -0.267 3.691 3.960 -0.003 0.000 0.234 62 G HA3 -0.267 3.691 3.960 -0.003 0.000 0.234 62 G C 0.838 175.662 174.900 -0.126 0.000 0.989 62 G CA 0.299 45.340 45.100 -0.100 0.000 0.676 62 G HN 0.347 nan 8.290 nan 0.000 0.522 63 M N -0.458 118.989 119.600 -0.255 0.000 2.086 63 M HA -0.013 4.465 4.480 -0.003 0.000 0.261 63 M C 2.084 178.331 176.300 -0.088 0.000 1.067 63 M CA 2.194 57.262 55.300 -0.387 0.000 1.116 63 M CB -1.240 30.622 32.600 -1.230 0.000 1.348 63 M HN 0.550 nan 8.290 nan 0.000 0.407 64 H N -0.118 119.010 119.070 0.097 0.000 2.321 64 H HA -0.060 4.494 4.556 -0.003 0.000 0.300 64 H C 2.167 177.578 175.328 0.138 0.000 1.087 64 H CA 1.271 57.462 56.048 0.239 0.000 1.319 64 H CB -0.085 29.794 29.762 0.194 0.000 1.379 64 H HN 0.224 nan 8.280 nan 0.000 0.501 65 L N 0.342 121.669 121.223 0.173 0.000 2.187 65 L HA -0.200 4.138 4.340 -0.003 0.000 0.213 65 L C 2.599 179.501 176.870 0.054 0.000 1.100 65 L CA 1.190 56.082 54.840 0.086 0.000 0.765 65 L CB -0.237 41.832 42.059 0.017 0.000 0.904 65 L HN 0.291 nan 8.230 nan 0.000 0.437 66 R N -0.822 119.673 120.500 -0.007 0.000 2.119 66 R HA -0.135 4.204 4.340 -0.003 0.000 0.222 66 R C 2.014 178.227 176.300 -0.146 0.000 1.088 66 R CA 1.300 57.329 56.100 -0.119 0.000 0.984 66 R CB -0.141 30.017 30.300 -0.236 0.000 0.884 66 R HN 0.389 nan 8.270 nan 0.000 0.447 67 H N -0.132 118.991 119.070 0.089 0.000 2.448 67 H HA 0.093 4.647 4.556 -0.003 0.000 0.292 67 H C 1.863 177.252 175.328 0.102 0.000 1.035 67 H CA 1.299 57.410 56.048 0.106 0.000 1.349 67 H CB 0.206 30.041 29.762 0.121 0.000 1.425 67 H HN 0.085 nan 8.280 nan 0.000 0.539 68 L N 0.138 121.508 121.223 0.246 0.000 2.201 68 L HA -0.106 4.232 4.340 -0.003 0.000 0.212 68 L C 2.628 179.650 176.870 0.254 0.000 1.105 68 L CA 0.598 55.600 54.840 0.271 0.000 0.775 68 L CB -0.413 41.802 42.059 0.260 0.000 0.913 68 L HN 0.347 nan 8.230 nan 0.000 0.440 69 A N 0.092 123.009 122.820 0.160 0.000 1.997 69 A HA -0.272 4.046 4.320 -0.003 0.000 0.221 69 A C 1.807 179.443 177.584 0.087 0.000 1.172 69 A CA 2.219 54.326 52.037 0.118 0.000 0.645 69 A CB -0.466 18.570 19.000 0.059 0.000 0.813 69 A HN 0.391 nan 8.150 nan 0.000 0.454 70 D N -0.982 119.462 120.400 0.074 0.000 2.347 70 D HA 0.047 4.685 4.640 -0.003 0.000 0.213 70 D C 1.755 178.043 176.300 -0.020 0.000 0.985 70 D CA 1.062 55.086 54.000 0.039 0.000 0.879 70 D CB 0.161 41.002 40.800 0.068 0.000 0.919 70 D HN 0.404 nan 8.370 nan 0.000 0.526 71 S N -0.718 114.950 115.700 -0.053 0.000 2.499 71 S HA 0.167 4.635 4.470 -0.003 0.000 0.225 71 S C 0.280 174.551 174.600 -0.547 0.000 1.050 71 S CA -0.112 57.899 58.200 -0.316 0.000 0.928 71 S CB 0.740 63.673 63.200 -0.445 0.000 0.803 71 S HN 0.025 nan 8.310 nan 0.000 0.506 72 F N 0.039 120.012 119.950 0.039 0.000 2.532 72 F HA 0.555 5.080 4.527 -0.003 0.000 0.321 72 F C 1.358 177.186 175.800 0.046 0.000 1.089 72 F CA -0.979 57.048 58.000 0.045 0.000 0.926 72 F CB 1.113 40.147 39.000 0.056 0.000 1.168 72 F HN 0.044 nan 8.300 nan 0.000 0.459 73 G N 0.515 109.442 108.800 0.213 0.000 2.408 73 G HA2 -0.017 3.942 3.960 -0.003 0.000 0.217 73 G HA3 -0.017 3.942 3.960 -0.003 0.000 0.217 73 G C 0.217 175.199 174.900 0.135 0.000 1.150 73 G CA 0.748 45.926 45.100 0.131 0.000 0.776 73 G HN 0.495 nan 8.290 nan 0.000 0.542 74 T N 0.361 115.019 114.554 0.174 0.000 2.864 74 T HA 0.492 4.840 4.350 -0.003 0.000 0.299 74 T C -0.472 174.339 174.700 0.185 0.000 1.011 74 T CA -0.462 61.730 62.100 0.154 0.000 0.975 74 T CB 1.862 70.812 68.868 0.136 0.000 0.962 74 T HN 0.367 nan 8.240 nan 0.000 0.448 75 V N 1.261 121.262 119.914 0.146 0.000 2.769 75 V HA 0.932 5.050 4.120 -0.003 0.000 0.312 75 V C -0.501 175.645 176.094 0.088 0.000 1.058 75 V CA -0.876 61.487 62.300 0.107 0.000 0.952 75 V CB 2.066 33.934 31.823 0.075 0.000 1.019 75 V HN 0.860 nan 8.190 nan 0.000 0.445 76 E N 1.073 121.284 120.200 0.017 0.000 2.433 76 E HA 0.780 5.128 4.350 -0.003 0.000 0.278 76 E C -0.611 175.923 176.600 -0.110 0.000 0.976 76 E CA -0.327 56.077 56.400 0.005 0.000 0.793 76 E CB 2.323 32.118 29.700 0.158 0.000 1.311 76 E HN 1.276 nan 8.360 nan 0.000 0.460 77 G N 0.916 109.670 108.800 -0.078 0.000 2.642 77 G HA2 0.628 4.586 3.960 -0.003 0.000 0.293 77 G HA3 0.628 4.586 3.960 -0.003 0.000 0.293 77 G C -1.945 172.908 174.900 -0.078 0.000 1.341 77 G CA -0.642 44.387 45.100 -0.118 0.000 0.916 77 G HN 0.416 nan 8.290 nan 0.000 0.474 78 L N 0.032 121.149 121.223 -0.176 0.000 2.401 78 L HA 0.945 5.283 4.340 -0.003 0.000 0.266 78 L C -1.162 175.604 176.870 -0.172 0.000 0.991 78 L CA -0.689 54.032 54.840 -0.199 0.000 0.818 78 L CB 2.402 44.158 42.059 -0.505 0.000 1.321 78 L HN 0.584 nan 8.230 nan 0.000 0.413 79 E N 3.082 123.225 120.200 -0.096 0.000 2.347 79 E HA 0.250 4.598 4.350 -0.003 0.000 0.285 79 E C -0.959 175.654 176.600 0.022 0.000 0.925 79 E CA -0.518 55.838 56.400 -0.073 0.000 0.779 79 E CB 1.634 31.286 29.700 -0.080 0.000 1.233 79 E HN 0.571 nan 8.360 nan 0.000 0.414 80 L N 2.831 124.047 121.223 -0.012 0.000 2.209 80 L HA 0.340 4.678 4.340 -0.003 0.000 0.207 80 L C 0.624 177.586 176.870 0.154 0.000 1.094 80 L CA 1.197 56.052 54.840 0.025 0.000 0.790 80 L CB 0.034 42.078 42.059 -0.025 0.000 0.932 80 L HN 0.431 nan 8.230 nan 0.000 0.447 81 S N -0.566 115.178 115.700 0.074 0.000 2.439 81 S HA 0.444 4.912 4.470 -0.003 0.000 0.282 81 S C 1.437 176.041 174.600 0.006 0.000 1.170 81 S CA -0.081 58.163 58.200 0.073 0.000 1.054 81 S CB 1.227 64.446 63.200 0.031 0.000 0.956 81 S HN 0.449 nan 8.310 nan 0.000 0.490 82 A N 4.715 127.514 122.820 -0.034 0.000 1.908 82 A HA -0.104 4.214 4.320 -0.003 0.000 0.218 82 A C 1.750 179.233 177.584 -0.167 0.000 1.181 82 A CA 1.981 53.846 52.037 -0.287 0.000 0.627 82 A CB -0.713 18.119 19.000 -0.280 0.000 0.818 82 A HN 0.846 nan 8.150 nan 0.000 0.445 83 D N -0.592 119.756 120.400 -0.086 0.000 2.144 83 D HA -0.110 4.528 4.640 -0.003 0.000 0.200 83 D C 2.032 178.285 176.300 -0.078 0.000 0.978 83 D CA 1.042 55.000 54.000 -0.069 0.000 0.833 83 D CB -0.316 40.463 40.800 -0.035 0.000 0.961 83 D HN 0.307 nan 8.370 nan 0.000 0.470 84 M N 0.167 119.715 119.600 -0.086 0.000 2.067 84 M HA -0.086 4.392 4.480 -0.003 0.000 0.260 84 M C 2.283 178.501 176.300 -0.137 0.000 1.069 84 M CA 0.704 55.922 55.300 -0.137 0.000 1.117 84 M CB -1.068 31.406 32.600 -0.210 0.000 1.334 84 M HN 0.076 nan 8.290 nan 0.000 0.407 85 L N 1.064 122.208 121.223 -0.132 0.000 2.021 85 L HA -0.184 4.154 4.340 -0.003 0.000 0.215 85 L C 2.560 179.356 176.870 -0.124 0.000 1.074 85 L CA 2.419 57.180 54.840 -0.131 0.000 0.760 85 L CB -1.149 40.821 42.059 -0.150 0.000 0.889 85 L HN 0.294 nan 8.230 nan 0.000 0.433 86 A N -0.304 122.441 122.820 -0.125 0.000 1.873 86 A HA -0.258 4.060 4.320 -0.003 0.000 0.218 86 A C 2.281 179.814 177.584 -0.084 0.000 1.193 86 A CA 2.481 54.457 52.037 -0.101 0.000 0.629 86 A CB -1.008 17.937 19.000 -0.090 0.000 0.826 86 A HN 0.554 nan 8.150 nan 0.000 0.447 87 I N -0.385 120.135 120.570 -0.083 0.000 2.226 87 I HA -0.263 3.905 4.170 -0.003 0.000 0.245 87 I C 2.965 179.033 176.117 -0.081 0.000 1.100 87 I CA 1.031 62.288 61.300 -0.073 0.000 1.374 87 I CB -0.394 37.565 38.000 -0.067 0.000 1.057 87 I HN 0.360 nan 8.210 nan 0.000 0.413 88 A N 0.816 123.577 122.820 -0.097 0.000 1.940 88 A HA -0.214 4.104 4.320 -0.003 0.000 0.219 88 A C 2.404 179.937 177.584 -0.084 0.000 1.176 88 A CA 1.560 53.539 52.037 -0.097 0.000 0.631 88 A CB -0.574 18.361 19.000 -0.108 0.000 0.814 88 A HN 0.322 nan 8.150 nan 0.000 0.446 89 R N -0.944 119.506 120.500 -0.083 0.000 2.092 89 R HA -0.108 4.230 4.340 -0.003 0.000 0.231 89 R C 2.504 178.767 176.300 -0.063 0.000 1.119 89 R CA 1.458 57.513 56.100 -0.075 0.000 0.970 89 R CB -0.274 29.980 30.300 -0.078 0.000 0.864 89 R HN 0.686 nan 8.270 nan 0.000 0.440 90 R N 1.011 121.474 120.500 -0.061 0.000 2.115 90 R HA -0.120 4.218 4.340 -0.003 0.000 0.230 90 R C 2.151 178.420 176.300 -0.052 0.000 1.111 90 R CA 1.534 57.603 56.100 -0.052 0.000 0.976 90 R CB -0.142 30.129 30.300 -0.048 0.000 0.870 90 R HN 0.052 nan 8.270 nan 0.000 0.445 91 R N 0.076 120.539 120.500 -0.062 0.000 2.119 91 R HA 0.036 4.374 4.340 -0.003 0.000 0.222 91 R C -0.014 176.246 176.300 -0.067 0.000 1.088 91 R CA 1.129 57.187 56.100 -0.069 0.000 0.984 91 R CB 0.243 30.493 30.300 -0.084 0.000 0.884 91 R HN 0.237 nan 8.270 nan 0.000 0.447 92 N N 0.678 119.341 118.700 -0.061 0.000 2.818 92 N HA 0.149 4.887 4.740 -0.003 0.000 0.301 92 N C -2.372 173.112 175.510 -0.043 0.000 1.821 92 N CA -1.093 51.927 53.050 -0.051 0.000 0.930 92 N CB 1.770 40.227 38.487 -0.050 0.000 1.263 92 N HN 0.143 nan 8.380 nan 0.000 0.487 93 P HA -0.048 nan 4.420 nan 0.000 0.220 93 P C 0.514 177.797 177.300 -0.028 0.000 1.148 93 P CA 1.221 64.300 63.100 -0.034 0.000 0.803 93 P CB 0.446 32.128 31.700 -0.029 0.000 0.782 94 D N -1.502 118.886 120.400 -0.021 0.000 2.349 94 D HA 0.190 4.828 4.640 -0.003 0.000 0.214 94 D C 0.800 177.096 176.300 -0.006 0.000 1.063 94 D CA 0.152 54.146 54.000 -0.011 0.000 0.847 94 D CB 0.251 41.049 40.800 -0.003 0.000 0.933 94 D HN 0.092 nan 8.370 nan 0.000 0.513 95 A N 0.342 123.152 122.820 -0.015 0.000 2.281 95 A HA 0.536 4.854 4.320 -0.003 0.000 0.329 95 A C -0.006 177.551 177.584 -0.044 0.000 1.122 95 A CA -0.503 51.527 52.037 -0.011 0.000 0.850 95 A CB 1.270 20.265 19.000 -0.008 0.000 1.207 95 A HN -0.059 nan 8.150 nan 0.000 0.495 96 V N 1.514 121.397 119.914 -0.051 0.000 2.406 96 V HA 0.326 4.444 4.120 -0.003 0.000 0.272 96 V C -0.727 175.221 176.094 -0.244 0.000 1.043 96 V CA -0.118 62.089 62.300 -0.155 0.000 0.915 96 V CB 0.433 32.173 31.823 -0.138 0.000 0.988 96 V HN 0.590 nan 8.190 nan 0.000 0.466 97 L N 5.916 126.973 121.223 -0.278 0.000 2.325 97 L HA 0.520 4.858 4.340 -0.003 0.000 0.281 97 L C 0.066 176.774 176.870 -0.269 0.000 1.004 97 L CA -0.137 54.571 54.840 -0.221 0.000 0.823 97 L CB 1.225 43.208 42.059 -0.127 0.000 1.236 97 L HN 0.594 nan 8.230 nan 0.000 0.415 98 H N 1.956 121.011 119.070 -0.025 0.000 2.472 98 H HA 0.249 4.803 4.556 -0.003 0.000 0.335 98 H C -0.703 174.647 175.328 0.037 0.000 1.136 98 H CA -0.448 55.606 56.048 0.010 0.000 1.264 98 H CB 1.595 31.358 29.762 0.001 0.000 1.486 98 H HN 0.578 nan 8.280 nan 0.000 0.517 99 H N 1.042 120.154 119.070 0.071 0.000 2.690 99 H HA 0.406 4.960 4.556 -0.003 0.000 0.289 99 H C -0.286 175.054 175.328 0.021 0.000 1.089 99 H CA -0.398 55.659 56.048 0.015 0.000 1.299 99 H CB 0.124 29.890 29.762 0.007 0.000 1.405 99 H HN 0.924 nan 8.280 nan 0.000 0.463 100 G N 3.553 112.296 108.800 -0.094 0.000 2.428 100 G HA2 -0.001 3.957 3.960 -0.003 0.000 0.305 100 G HA3 -0.001 3.957 3.960 -0.003 0.000 0.305 100 G C -1.792 173.033 174.900 -0.126 0.000 1.260 100 G CA -0.631 44.375 45.100 -0.156 0.000 0.853 100 G HN 0.508 nan 8.290 nan 0.000 0.480 101 D N 0.533 120.895 120.400 -0.065 0.000 2.408 101 D HA 0.332 4.970 4.640 -0.003 0.000 0.243 101 D C 1.735 178.071 176.300 0.059 0.000 1.075 101 D CA -0.626 53.362 54.000 -0.020 0.000 0.832 101 D CB 1.696 42.497 40.800 0.002 0.000 1.162 101 D HN 0.511 nan 8.370 nan 0.000 0.515 102 M N 2.613 122.227 119.600 0.024 0.000 2.446 102 M HA -0.052 4.426 4.480 -0.003 0.000 0.263 102 M C 1.061 177.508 176.300 0.245 0.000 1.066 102 M CA 1.116 56.506 55.300 0.151 0.000 1.087 102 M CB 0.085 32.791 32.600 0.177 0.000 1.406 102 M HN 0.120 nan 8.290 nan 0.000 0.459 103 R N 0.546 121.118 120.500 0.119 0.000 2.193 103 R HA 0.025 4.363 4.340 -0.003 0.000 0.213 103 R C -0.167 176.154 176.300 0.036 0.000 1.055 103 R CA 1.005 57.126 56.100 0.035 0.000 0.995 103 R CB 0.114 30.421 30.300 0.013 0.000 0.893 103 R HN 0.416 nan 8.270 nan 0.000 0.459 104 D N -0.217 120.251 120.400 0.113 0.000 2.634 104 D HA 0.082 4.720 4.640 -0.003 0.000 0.236 104 D C -1.418 174.967 176.300 0.143 0.000 1.323 104 D CA -0.497 53.534 54.000 0.052 0.000 0.884 104 D CB 0.046 40.859 40.800 0.021 0.000 1.496 104 D HN -0.031 nan 8.370 nan 0.000 0.525 105 F N -0.349 119.584 119.950 -0.028 0.000 2.629 105 F HA 0.882 5.407 4.527 -0.003 0.000 0.316 105 F C -0.981 174.851 175.800 0.054 0.000 1.081 105 F CA -1.118 56.860 58.000 -0.036 0.000 0.954 105 F CB 2.076 41.010 39.000 -0.110 0.000 1.337 105 F HN -0.055 nan 8.300 nan 0.000 0.474 106 S N 1.970 117.732 115.700 0.103 0.000 2.461 106 S HA 0.436 4.904 4.470 -0.003 0.000 0.245 106 S C -0.420 174.307 174.600 0.211 0.000 1.039 106 S CA -0.566 57.717 58.200 0.139 0.000 1.077 106 S CB 0.525 63.740 63.200 0.025 0.000 1.171 106 S HN 0.800 nan 8.310 nan 0.000 0.433 107 L N 2.519 123.985 121.223 0.404 0.000 2.640 107 L HA 0.326 4.664 4.340 -0.003 0.000 0.230 107 L C 1.755 178.715 176.870 0.150 0.000 1.123 107 L CA 0.453 55.407 54.840 0.190 0.000 0.900 107 L CB 0.017 42.237 42.059 0.268 0.000 1.146 107 L HN 0.925 nan 8.230 nan 0.000 0.484 108 G N 1.624 110.474 108.800 0.085 0.000 2.184 108 G HA2 -0.286 3.672 3.960 -0.003 0.000 0.264 108 G HA3 -0.286 3.672 3.960 -0.003 0.000 0.264 108 G C 0.411 175.296 174.900 -0.024 0.000 0.975 108 G CA 0.740 45.844 45.100 0.007 0.000 0.642 108 G HN 0.492 nan 8.290 nan 0.000 0.536 109 R N -1.556 118.946 120.500 0.004 0.000 2.846 109 R HA 0.863 5.201 4.340 -0.003 0.000 0.263 109 R C -0.721 175.503 176.300 -0.126 0.000 1.080 109 R CA -1.178 54.857 56.100 -0.108 0.000 0.961 109 R CB 1.138 31.321 30.300 -0.195 0.000 1.231 109 R HN 0.181 nan 8.270 nan 0.000 0.465 110 R N -0.209 120.110 120.500 -0.302 0.000 2.837 110 R HA 0.588 4.926 4.340 -0.003 0.000 0.271 110 R C -1.338 174.733 176.300 -0.381 0.000 0.993 110 R CA -0.670 55.354 56.100 -0.127 0.000 0.931 110 R CB 1.915 32.176 30.300 -0.066 0.000 1.206 110 R HN 0.370 nan 8.270 nan 0.000 0.474 111 F N -1.146 118.831 119.950 0.045 0.000 2.603 111 F HA 0.275 4.801 4.527 -0.003 0.000 0.317 111 F C 1.187 176.985 175.800 -0.003 0.000 1.066 111 F CA -0.653 57.358 58.000 0.018 0.000 0.941 111 F CB 2.291 41.297 39.000 0.010 0.000 1.291 111 F HN 0.432 nan 8.300 nan 0.000 0.472 112 S N 0.632 116.420 115.700 0.146 0.000 2.383 112 S HA 0.123 4.591 4.470 -0.003 0.000 0.227 112 S C 0.523 175.149 174.600 0.044 0.000 1.026 112 S CA 1.143 59.393 58.200 0.082 0.000 0.981 112 S CB -0.087 63.160 63.200 0.078 0.000 0.818 112 S HN 0.604 nan 8.310 nan 0.000 0.472 113 A N 1.040 123.845 122.820 -0.025 0.000 2.371 113 A HA 0.672 4.990 4.320 -0.003 0.000 0.311 113 A C -0.913 176.606 177.584 -0.108 0.000 1.068 113 A CA -0.542 51.439 52.037 -0.094 0.000 0.744 113 A CB 1.420 20.274 19.000 -0.244 0.000 1.239 113 A HN 0.076 nan 8.150 nan 0.000 0.435 114 V N 2.624 122.475 119.914 -0.105 0.000 2.384 114 V HA 0.652 4.770 4.120 -0.003 0.000 0.287 114 V C 0.390 176.309 176.094 -0.293 0.000 1.020 114 V CA -0.072 62.096 62.300 -0.221 0.000 0.850 114 V CB 1.305 33.035 31.823 -0.155 0.000 0.987 114 V HN 1.081 nan 8.190 nan 0.000 0.436 115 T N 0.845 115.185 114.554 -0.356 0.000 2.912 115 T HA 0.639 4.987 4.350 -0.003 0.000 0.288 115 T C -0.701 173.775 174.700 -0.374 0.000 1.030 115 T CA -0.779 61.138 62.100 -0.305 0.000 1.020 115 T CB 1.731 70.454 68.868 -0.241 0.000 1.056 115 T HN 0.730 nan 8.240 nan 0.000 0.480 116 C N 5.670 124.813 119.300 -0.262 0.000 2.679 116 C HA 0.681 5.139 4.460 -0.003 0.000 0.354 116 C C -0.980 173.997 174.990 -0.022 0.000 1.067 116 C CA -0.655 58.261 59.018 -0.171 0.000 1.317 116 C CB -0.269 27.340 27.740 -0.218 0.000 1.843 116 C HN 0.956 nan 8.230 nan 0.000 0.459 117 M N 4.929 124.541 119.600 0.019 0.000 2.644 117 M HA 0.519 4.997 4.480 -0.003 0.000 0.316 117 M C 0.317 176.784 176.300 0.278 0.000 1.200 117 M CA -0.853 54.498 55.300 0.085 0.000 0.944 117 M CB 0.798 33.365 32.600 -0.055 0.000 1.691 117 M HN 0.728 nan 8.290 nan 0.000 0.471 118 F N 1.710 121.701 119.950 0.068 0.000 3.091 118 F HA -0.324 4.201 4.527 -0.003 0.000 0.288 118 F C 0.359 176.225 175.800 0.109 0.000 0.907 118 F CA 1.120 59.165 58.000 0.076 0.000 1.028 118 F CB -1.977 37.090 39.000 0.112 0.000 1.022 118 F HN 0.833 nan 8.300 nan 0.000 0.665 119 S N -2.136 113.658 115.700 0.156 0.000 3.482 119 S HA -0.253 4.215 4.470 -0.003 0.000 0.294 119 S C 1.315 175.935 174.600 0.034 0.000 1.244 119 S CA 0.940 59.215 58.200 0.125 0.000 0.911 119 S CB -1.856 61.489 63.200 0.242 0.000 1.070 119 S HN 0.717 nan 8.310 nan 0.000 0.614 120 S N 0.846 116.604 115.700 0.096 0.000 2.400 120 S HA -0.075 4.393 4.470 -0.003 0.000 0.232 120 S C 1.663 176.362 174.600 0.166 0.000 1.025 120 S CA 1.308 59.598 58.200 0.149 0.000 0.993 120 S CB -0.289 62.992 63.200 0.136 0.000 0.808 120 S HN 0.606 nan 8.310 nan 0.000 0.478 121 I N 2.244 122.937 120.570 0.206 0.000 2.502 121 I HA -0.178 3.990 4.170 -0.003 0.000 0.258 121 I C 2.128 178.421 176.117 0.293 0.000 1.172 121 I CA 1.078 62.544 61.300 0.277 0.000 1.430 121 I CB -0.483 37.738 38.000 0.368 0.000 1.086 121 I HN 0.341 nan 8.210 nan 0.000 0.440 122 G N -1.323 107.562 108.800 0.142 0.000 2.559 122 G HA2 -0.205 3.753 3.960 -0.003 0.000 0.216 122 G HA3 -0.205 3.753 3.960 -0.003 0.000 0.216 122 G C 1.357 176.126 174.900 -0.218 0.000 1.126 122 G CA 0.310 45.383 45.100 -0.045 0.000 0.778 122 G HN 0.471 nan 8.290 nan 0.000 0.543 123 H N -0.207 118.883 119.070 0.034 0.000 2.547 123 H HA 0.222 4.776 4.556 -0.003 0.000 0.266 123 H C 0.979 176.351 175.328 0.073 0.000 0.988 123 H CA 0.026 56.091 56.048 0.029 0.000 1.147 123 H CB 0.168 29.964 29.762 0.056 0.000 1.365 123 H HN 0.241 nan 8.280 nan 0.000 0.589 124 L N -0.184 121.171 121.223 0.220 0.000 2.418 124 L HA 0.235 4.573 4.340 -0.003 0.000 0.265 124 L C 1.449 178.443 176.870 0.207 0.000 1.143 124 L CA -0.283 54.689 54.840 0.221 0.000 0.809 124 L CB 1.099 43.303 42.059 0.242 0.000 1.124 124 L HN 0.016 nan 8.230 nan 0.000 0.456 125 A N 1.737 124.646 122.820 0.148 0.000 2.030 125 A HA 0.466 4.784 4.320 -0.003 0.000 0.215 125 A C 0.852 178.468 177.584 0.054 0.000 1.164 125 A CA 0.957 53.029 52.037 0.059 0.000 0.697 125 A CB 0.019 19.043 19.000 0.041 0.000 0.827 125 A HN 0.891 nan 8.150 nan 0.000 0.457 126 G N -2.266 106.668 108.800 0.224 0.000 2.427 126 G HA2 0.339 4.297 3.960 -0.003 0.000 0.306 126 G HA3 0.339 4.297 3.960 -0.003 0.000 0.306 126 G C 0.029 175.124 174.900 0.326 0.000 1.280 126 G CA 0.363 45.638 45.100 0.291 0.000 0.837 126 G HN -0.049 nan 8.290 nan 0.000 0.482 127 Q N -0.366 119.550 119.800 0.193 0.000 2.135 127 Q HA 0.026 4.364 4.340 -0.003 0.000 0.204 127 Q C 2.628 178.596 176.000 -0.053 0.000 0.981 127 Q CA 3.214 59.025 55.803 0.013 0.000 0.856 127 Q CB -0.463 28.274 28.738 -0.001 0.000 0.902 127 Q HN 0.827 nan 8.270 nan 0.000 0.425 128 A N 0.084 122.896 122.820 -0.014 0.000 1.898 128 A HA -0.166 4.152 4.320 -0.003 0.000 0.216 128 A C 1.916 179.465 177.584 -0.057 0.000 1.181 128 A CA 1.508 53.522 52.037 -0.039 0.000 0.620 128 A CB -0.469 18.519 19.000 -0.020 0.000 0.819 128 A HN 0.510 nan 8.150 nan 0.000 0.442 129 E N -0.845 119.341 120.200 -0.024 0.000 2.152 129 E HA -0.129 4.219 4.350 -0.003 0.000 0.192 129 E C 1.903 178.438 176.600 -0.108 0.000 0.983 129 E CA 0.937 57.316 56.400 -0.035 0.000 0.818 129 E CB -0.158 29.562 29.700 0.033 0.000 0.758 129 E HN 0.501 nan 8.360 nan 0.000 0.467 130 L N 1.555 122.677 121.223 -0.169 0.000 2.056 130 L HA -0.169 4.169 4.340 -0.003 0.000 0.207 130 L C 1.487 178.168 176.870 -0.314 0.000 1.078 130 L CA 1.883 56.513 54.840 -0.351 0.000 0.749 130 L CB -0.275 41.332 42.059 -0.753 0.000 0.901 130 L HN -0.056 nan 8.230 nan 0.000 0.433 131 D N -0.029 120.224 120.400 -0.245 0.000 2.104 131 D HA -0.164 4.474 4.640 -0.003 0.000 0.194 131 D C 2.204 178.370 176.300 -0.222 0.000 0.994 131 D CA 1.630 55.504 54.000 -0.210 0.000 0.830 131 D CB -0.257 40.456 40.800 -0.145 0.000 0.959 131 D HN 0.499 nan 8.370 nan 0.000 0.452 132 A N 0.810 123.515 122.820 -0.192 0.000 1.898 132 A HA -0.015 4.304 4.320 -0.003 0.000 0.216 132 A C 2.287 179.708 177.584 -0.272 0.000 1.181 132 A CA 2.166 54.092 52.037 -0.185 0.000 0.620 132 A CB -0.693 18.234 19.000 -0.121 0.000 0.819 132 A HN 0.234 nan 8.150 nan 0.000 0.442 133 A N -0.636 121.975 122.820 -0.348 0.000 1.898 133 A HA 0.011 4.329 4.320 -0.003 0.000 0.216 133 A C 2.032 178.995 177.584 -1.035 0.000 1.181 133 A CA 1.429 53.097 52.037 -0.615 0.000 0.620 133 A CB -0.430 18.239 19.000 -0.551 0.000 0.819 133 A HN 0.386 nan 8.150 nan 0.000 0.442 134 L N -0.170 120.608 121.223 -0.742 0.000 2.201 134 L HA -0.102 4.236 4.340 -0.003 0.000 0.212 134 L C 2.528 179.148 176.870 -0.417 0.000 1.105 134 L CA 1.801 56.231 54.840 -0.683 0.000 0.775 134 L CB -0.930 40.808 42.059 -0.535 0.000 0.913 134 L HN 0.559 nan 8.230 nan 0.000 0.440 135 E N 0.230 120.235 120.200 -0.326 0.000 2.107 135 E HA -0.192 4.156 4.350 -0.003 0.000 0.191 135 E C 2.058 178.559 176.600 -0.165 0.000 0.982 135 E CA 0.636 56.917 56.400 -0.199 0.000 0.809 135 E CB 0.241 29.842 29.700 -0.164 0.000 0.756 135 E HN 0.265 nan 8.360 nan 0.000 0.459 136 R N 0.137 120.500 120.500 -0.228 0.000 2.092 136 R HA -0.082 4.256 4.340 -0.003 0.000 0.231 136 R C 2.282 178.659 176.300 0.129 0.000 1.119 136 R CA 0.671 56.665 56.100 -0.177 0.000 0.970 136 R CB -1.102 28.982 30.300 -0.362 0.000 0.864 136 R HN 0.245 nan 8.270 nan 0.000 0.440 137 F N 1.043 121.000 119.950 0.012 0.000 2.102 137 F HA -0.042 4.483 4.527 -0.003 0.000 0.298 137 F C 2.524 178.344 175.800 0.033 0.000 1.105 137 F CA 0.546 58.571 58.000 0.041 0.000 1.239 137 F CB -1.525 37.437 39.000 -0.064 0.000 0.991 137 F HN 0.057 nan 8.300 nan 0.000 0.474 138 A N 0.152 123.052 122.820 0.133 0.000 1.940 138 A HA -0.058 4.260 4.320 -0.003 0.000 0.219 138 A C 2.396 180.006 177.584 0.044 0.000 1.176 138 A CA 1.885 53.956 52.037 0.057 0.000 0.631 138 A CB -1.237 17.754 19.000 -0.015 0.000 0.814 138 A HN 0.297 nan 8.150 nan 0.000 0.446 139 A N -1.722 121.112 122.820 0.022 0.000 2.172 139 A HA -0.015 4.303 4.320 -0.003 0.000 0.216 139 A C 1.476 178.951 177.584 -0.181 0.000 1.154 139 A CA 1.522 53.505 52.037 -0.090 0.000 0.701 139 A CB -0.571 18.328 19.000 -0.168 0.000 0.789 139 A HN 0.665 nan 8.150 nan 0.000 0.465 140 H N -2.428 116.684 119.070 0.069 0.000 2.674 140 H HA 0.412 4.967 4.556 -0.003 0.000 0.274 140 H C -0.306 175.168 175.328 0.243 0.000 1.121 140 H CA -0.108 56.057 56.048 0.195 0.000 1.132 140 H CB 0.599 30.540 29.762 0.298 0.000 1.606 140 H HN 0.171 nan 8.280 nan 0.000 0.558 141 V N 1.565 121.602 119.914 0.206 0.000 2.547 141 V HA 0.271 4.389 4.120 -0.003 0.000 0.299 141 V C -0.122 176.026 176.094 0.090 0.000 1.040 141 V CA -0.862 61.534 62.300 0.160 0.000 0.913 141 V CB 1.166 33.062 31.823 0.122 0.000 0.992 141 V HN 0.231 nan 8.190 nan 0.000 0.449 142 L N 7.437 128.708 121.223 0.080 0.000 2.464 142 L HA 0.278 4.616 4.340 -0.003 0.000 0.264 142 L C -1.346 175.548 176.870 0.041 0.000 1.199 142 L CA -1.245 53.619 54.840 0.040 0.000 0.818 142 L CB 0.556 42.635 42.059 0.034 0.000 1.102 142 L HN 0.504 nan 8.230 nan 0.000 0.473 143 P HA -0.138 nan 4.420 nan 0.000 0.220 143 P C 0.166 177.490 177.300 0.040 0.000 1.148 143 P CA 1.089 64.205 63.100 0.028 0.000 0.803 143 P CB 0.071 31.782 31.700 0.017 0.000 0.782 144 D N -2.136 118.291 120.400 0.045 0.000 2.501 144 D HA 0.169 4.807 4.640 -0.003 0.000 0.226 144 D C 0.964 177.307 176.300 0.072 0.000 1.198 144 D CA -0.261 53.773 54.000 0.056 0.000 0.830 144 D CB -0.380 40.451 40.800 0.051 0.000 1.014 144 D HN -0.015 nan 8.370 nan 0.000 0.496 145 G N -0.266 108.577 108.800 0.071 0.000 2.606 145 G HA2 0.545 4.503 3.960 -0.003 0.000 0.262 145 G HA3 0.545 4.503 3.960 -0.003 0.000 0.262 145 G C -0.871 174.076 174.900 0.079 0.000 1.394 145 G CA -0.608 44.540 45.100 0.080 0.000 1.044 145 G HN 0.234 nan 8.290 nan 0.000 0.553 146 V N -1.163 118.792 119.914 0.068 0.000 2.891 146 V HA 0.527 4.645 4.120 -0.003 0.000 0.304 146 V C -1.062 175.057 176.094 0.043 0.000 1.171 146 V CA -0.685 61.646 62.300 0.052 0.000 0.943 146 V CB 1.999 33.853 31.823 0.051 0.000 1.037 146 V HN 0.559 nan 8.190 nan 0.000 0.427 147 V N 6.689 126.648 119.914 0.074 0.000 2.439 147 V HA 0.552 4.670 4.120 -0.003 0.000 0.282 147 V C -0.186 175.991 176.094 0.137 0.000 1.039 147 V CA -0.369 61.977 62.300 0.077 0.000 0.913 147 V CB 1.571 33.455 31.823 0.101 0.000 0.983 147 V HN 0.665 nan 8.190 nan 0.000 0.460 148 V N 5.629 125.575 119.914 0.053 0.000 2.409 148 V HA 0.496 4.614 4.120 -0.003 0.000 0.291 148 V C -0.337 175.820 176.094 0.106 0.000 1.020 148 V CA -0.539 61.815 62.300 0.090 0.000 0.848 148 V CB 1.872 33.697 31.823 0.002 0.000 0.990 148 V HN 0.594 nan 8.190 nan 0.000 0.430 149 V N 4.034 124.115 119.914 0.279 0.000 2.407 149 V HA 0.370 4.488 4.120 -0.003 0.000 0.291 149 V C 0.039 176.278 176.094 0.242 0.000 1.018 149 V CA -0.635 61.833 62.300 0.281 0.000 0.842 149 V CB 1.787 33.886 31.823 0.460 0.000 0.996 149 V HN 0.972 nan 8.190 nan 0.000 0.426 150 E N 8.124 128.402 120.200 0.131 0.000 2.129 150 E HA 0.274 4.622 4.350 -0.003 0.000 0.283 150 E C -2.281 174.382 176.600 0.106 0.000 1.080 150 E CA -1.708 54.741 56.400 0.082 0.000 0.867 150 E CB 1.187 30.914 29.700 0.046 0.000 1.056 150 E HN 0.439 nan 8.360 nan 0.000 0.404 151 P HA -0.070 nan 4.420 nan 0.000 0.274 151 P C -0.119 177.241 177.300 0.100 0.000 1.237 151 P CA -0.492 62.634 63.100 0.043 0.000 0.793 151 P CB 0.564 32.139 31.700 -0.208 0.000 0.977 152 W N 2.096 123.442 121.300 0.077 0.000 2.042 152 W HA 0.002 4.660 4.660 -0.004 0.000 0.358 152 W C -0.207 176.229 176.519 -0.138 0.000 1.325 152 W CA -0.544 56.766 57.345 -0.059 0.000 1.311 152 W CB 0.236 29.733 29.460 0.062 0.000 1.210 152 W HN 0.369 nan 8.180 nan 0.000 0.620 153 W N 2.996 123.789 121.300 -0.845 0.000 2.377 153 W HA -0.074 4.584 4.660 -0.002 0.000 0.341 153 W C 0.018 176.427 176.519 -0.183 0.000 1.240 153 W CA -0.441 56.507 57.345 -0.662 0.000 1.311 153 W CB -0.404 28.589 29.460 -0.780 0.000 1.175 153 W HN -0.057 nan 8.180 nan 0.000 0.571 154 F N 3.772 123.882 119.950 0.266 0.000 2.444 154 F HA 0.112 4.637 4.527 -0.003 0.000 0.331 154 F C -0.743 175.185 175.800 0.214 0.000 1.167 154 F CA -2.797 55.347 58.000 0.240 0.000 1.262 154 F CB -0.761 38.343 39.000 0.174 0.000 1.196 154 F HN 0.161 nan 8.300 nan 0.000 0.583 155 P HA -0.224 nan 4.420 nan 0.000 0.216 155 P C 1.124 178.570 177.300 0.243 0.000 1.154 155 P CA 1.989 65.248 63.100 0.266 0.000 0.865 155 P CB -0.097 31.710 31.700 0.179 0.000 0.789 156 E N 0.006 120.342 120.200 0.228 0.000 2.268 156 E HA -0.144 4.204 4.350 -0.003 0.000 0.195 156 E C 0.796 177.480 176.600 0.140 0.000 0.995 156 E CA 1.061 57.559 56.400 0.163 0.000 0.836 156 E CB -1.245 28.542 29.700 0.144 0.000 0.763 156 E HN 0.463 nan 8.360 nan 0.000 0.491 157 N N -0.397 118.418 118.700 0.192 0.000 2.184 157 N HA 0.104 4.842 4.740 -0.003 0.000 0.206 157 N C -0.502 174.938 175.510 -0.117 0.000 1.151 157 N CA -0.432 52.669 53.050 0.085 0.000 0.878 157 N CB 0.261 38.880 38.487 0.220 0.000 1.014 157 N HN -0.014 nan 8.380 nan 0.000 0.512 158 F N 1.858 121.681 119.950 -0.212 0.000 2.429 158 F HA 0.283 4.808 4.527 -0.003 0.000 0.348 158 F C 0.033 175.625 175.800 -0.347 0.000 1.109 158 F CA -0.124 57.612 58.000 -0.440 0.000 1.232 158 F CB 0.853 39.743 39.000 -0.184 0.000 1.157 158 F HN -0.234 nan 8.300 nan 0.000 0.564 159 T N 8.029 121.765 114.554 -1.364 0.000 2.893 159 T HA 0.305 4.653 4.350 -0.003 0.000 0.324 159 T C -2.595 171.326 174.700 -1.297 0.000 1.082 159 T CA -1.205 60.289 62.100 -1.010 0.000 0.983 159 T CB 0.817 69.360 68.868 -0.542 0.000 1.005 159 T HN 0.363 nan 8.240 nan 0.000 0.475 160 P HA 0.300 nan 4.420 nan 0.000 0.271 160 P C 0.968 178.104 177.300 -0.274 0.000 1.218 160 P CA 0.344 63.110 63.100 -0.557 0.000 0.780 160 P CB 0.807 32.411 31.700 -0.160 0.000 0.901 161 G N 0.945 109.637 108.800 -0.181 0.000 2.195 161 G HA2 -0.299 3.659 3.960 -0.003 0.000 0.246 161 G HA3 -0.299 3.659 3.960 -0.003 0.000 0.246 161 G C -0.030 174.817 174.900 -0.088 0.000 0.984 161 G CA -0.068 44.979 45.100 -0.089 0.000 0.633 161 G HN 0.604 nan 8.290 nan 0.000 0.525 162 Y N 1.075 121.229 120.300 -0.243 0.000 2.717 162 Y HA 0.374 4.922 4.550 -0.002 0.000 0.330 162 Y C 0.406 176.274 175.900 -0.052 0.000 1.217 162 Y CA 0.622 58.632 58.100 -0.150 0.000 1.506 162 Y CB 0.713 39.070 38.460 -0.171 0.000 1.268 162 Y HN 0.160 nan 8.280 nan 0.000 0.561 163 V N 6.270 125.896 119.914 -0.479 0.000 2.487 163 V HA 0.719 4.838 4.120 -0.003 0.000 0.298 163 V C -0.425 175.485 176.094 -0.306 0.000 1.028 163 V CA -0.653 61.540 62.300 -0.177 0.000 0.860 163 V CB 1.286 33.058 31.823 -0.086 0.000 0.991 163 V HN 0.926 nan 8.190 nan 0.000 0.427 164 A N 3.960 126.791 122.820 0.020 0.000 2.337 164 A HA 1.010 5.328 4.320 -0.003 0.000 0.329 164 A C -0.239 177.372 177.584 0.045 0.000 1.146 164 A CA -0.257 51.828 52.037 0.079 0.000 0.800 164 A CB 1.640 20.812 19.000 0.287 0.000 1.220 164 A HN 1.583 nan 8.150 nan 0.000 0.472 165 A N 1.070 123.904 122.820 0.023 0.000 2.465 165 A HA 0.820 5.138 4.320 -0.003 0.000 0.292 165 A C -0.287 177.306 177.584 0.015 0.000 1.041 165 A CA 0.177 52.219 52.037 0.009 0.000 0.718 165 A CB 1.205 20.201 19.000 -0.007 0.000 1.266 165 A HN 2.286 nan 8.150 nan 0.000 0.403 166 G N 0.262 109.071 108.800 0.015 0.000 2.720 166 G HA2 0.657 4.615 3.960 -0.003 0.000 0.295 166 G HA3 0.657 4.615 3.960 -0.003 0.000 0.295 166 G C -1.148 173.768 174.900 0.026 0.000 1.437 166 G CA -0.356 44.757 45.100 0.023 0.000 0.886 166 G HN 0.762 nan 8.290 nan 0.000 0.509 167 T N 0.096 114.669 114.554 0.032 0.000 2.886 167 T HA 0.669 5.017 4.350 -0.003 0.000 0.292 167 T C -1.039 173.685 174.700 0.041 0.000 1.012 167 T CA -0.508 61.617 62.100 0.041 0.000 0.982 167 T CB 1.856 70.747 68.868 0.038 0.000 1.018 167 T HN 0.861 nan 8.240 nan 0.000 0.451 168 V N 3.216 123.158 119.914 0.048 0.000 2.876 168 V HA 0.752 4.870 4.120 -0.003 0.000 0.312 168 V C -1.570 174.550 176.094 0.045 0.000 1.085 168 V CA -0.933 61.393 62.300 0.044 0.000 0.945 168 V CB 2.153 34.003 31.823 0.044 0.000 1.017 168 V HN 1.010 nan 8.190 nan 0.000 0.428 169 E N 4.820 125.043 120.200 0.037 0.000 2.238 169 E HA 0.874 5.222 4.350 -0.003 0.000 0.267 169 E C -0.841 175.778 176.600 0.032 0.000 0.887 169 E CA -0.904 55.517 56.400 0.036 0.000 0.769 169 E CB 2.225 31.945 29.700 0.032 0.000 1.187 169 E HN 1.031 nan 8.360 nan 0.000 0.416 170 A N 1.886 124.724 122.820 0.031 0.000 2.485 170 A HA 0.623 4.941 4.320 -0.003 0.000 0.285 170 A C 0.413 178.011 177.584 0.023 0.000 1.045 170 A CA -0.311 51.742 52.037 0.027 0.000 0.792 170 A CB 0.751 19.768 19.000 0.030 0.000 1.307 170 A HN 1.312 nan 8.150 nan 0.000 0.406 171 G N 1.042 109.854 108.800 0.020 0.000 2.314 171 G HA2 0.212 4.170 3.960 -0.003 0.000 0.292 171 G HA3 0.212 4.170 3.960 -0.003 0.000 0.292 171 G C 1.664 176.575 174.900 0.017 0.000 1.059 171 G CA 1.519 46.629 45.100 0.016 0.000 0.982 171 G HN 2.954 nan 8.290 nan 0.000 0.505 172 G N -2.133 106.678 108.800 0.019 0.000 2.336 172 G HA2 -0.127 3.831 3.960 -0.003 0.000 0.233 172 G HA3 -0.127 3.831 3.960 -0.003 0.000 0.233 172 G C 0.645 175.560 174.900 0.025 0.000 1.053 172 G CA 0.798 45.910 45.100 0.020 0.000 0.625 172 G HN 1.771 nan 8.290 nan 0.000 0.511 173 T N 2.165 116.736 114.554 0.028 0.000 2.889 173 T HA 0.585 4.933 4.350 -0.003 0.000 0.291 173 T C 0.068 174.792 174.700 0.041 0.000 0.995 173 T CA 0.558 62.679 62.100 0.035 0.000 1.092 173 T CB 1.774 70.662 68.868 0.034 0.000 0.954 173 T HN 0.284 nan 8.240 nan 0.000 0.506 174 T N 2.357 116.941 114.554 0.050 0.000 2.823 174 T HA 0.580 4.928 4.350 -0.003 0.000 0.279 174 T C -0.567 174.180 174.700 0.078 0.000 0.998 174 T CA -0.577 61.558 62.100 0.057 0.000 0.994 174 T CB 1.156 70.056 68.868 0.054 0.000 0.960 174 T HN 0.354 nan 8.240 nan 0.000 0.448 175 V N 3.281 123.247 119.914 0.086 0.000 2.482 175 V HA 0.440 4.558 4.120 -0.003 0.000 0.295 175 V C -0.030 176.139 176.094 0.125 0.000 1.026 175 V CA -0.759 61.616 62.300 0.124 0.000 0.856 175 V CB 1.876 33.772 31.823 0.123 0.000 1.001 175 V HN 0.964 nan 8.190 nan 0.000 0.424 176 T N 5.370 120.011 114.554 0.145 0.000 2.824 176 T HA 0.592 4.940 4.350 -0.003 0.000 0.280 176 T C -0.279 174.473 174.700 0.087 0.000 0.995 176 T CA -0.480 61.680 62.100 0.101 0.000 1.009 176 T CB 1.340 70.262 68.868 0.090 0.000 0.955 176 T HN 0.677 nan 8.240 nan 0.000 0.452 177 R N 2.464 122.956 120.500 -0.013 0.000 2.513 177 R HA 0.695 5.033 4.340 -0.003 0.000 0.301 177 R C -1.920 174.303 176.300 -0.127 0.000 0.968 177 R CA -0.520 55.448 56.100 -0.220 0.000 0.872 177 R CB 1.105 31.240 30.300 -0.276 0.000 1.177 177 R HN 0.448 nan 8.270 nan 0.000 0.444 178 V N 3.508 123.350 119.914 -0.120 0.000 2.588 178 V HA 0.462 4.580 4.120 -0.003 0.000 0.304 178 V C -0.544 175.571 176.094 0.037 0.000 1.042 178 V CA -0.632 61.660 62.300 -0.012 0.000 0.877 178 V CB 1.931 33.763 31.823 0.015 0.000 0.996 178 V HN 0.962 nan 8.190 nan 0.000 0.425 179 S N 3.383 119.139 115.700 0.094 0.000 2.566 179 S HA 0.744 5.212 4.470 -0.003 0.000 0.298 179 S C -1.051 173.696 174.600 0.245 0.000 1.083 179 S CA -0.627 57.679 58.200 0.177 0.000 0.978 179 S CB 2.149 65.468 63.200 0.200 0.000 1.073 179 S HN 0.924 nan 8.310 nan 0.000 0.491 180 H N 0.655 119.827 119.070 0.170 0.000 2.865 180 H HA 0.565 5.119 4.556 -0.003 0.000 0.362 180 H C -1.679 173.783 175.328 0.224 0.000 1.114 180 H CA -0.446 55.702 56.048 0.167 0.000 1.208 180 H CB 2.043 31.865 29.762 0.101 0.000 1.727 180 H HN 0.686 nan 8.280 nan 0.000 0.534 181 S N 2.632 118.118 115.700 -0.357 0.000 2.502 181 S HA 0.485 4.953 4.470 -0.003 0.000 0.304 181 S C -0.619 173.935 174.600 -0.075 0.000 1.097 181 S CA -0.657 57.541 58.200 -0.004 0.000 1.045 181 S CB 1.556 64.970 63.200 0.357 0.000 1.019 181 S HN 0.748 nan 8.310 nan 0.000 0.481 182 S N 1.895 117.699 115.700 0.174 0.000 2.704 182 S HA 0.771 5.239 4.470 -0.003 0.000 0.296 182 S C -0.863 173.939 174.600 0.337 0.000 1.138 182 S CA -1.128 57.217 58.200 0.242 0.000 0.875 182 S CB 1.292 64.617 63.200 0.209 0.000 1.151 182 S HN 0.529 nan 8.310 nan 0.000 0.500 183 R N 0.901 121.592 120.500 0.319 0.000 2.297 183 R HA 0.509 4.847 4.340 -0.003 0.000 0.308 183 R C -0.767 175.611 176.300 0.129 0.000 1.029 183 R CA -0.180 56.070 56.100 0.251 0.000 0.929 183 R CB 0.464 30.923 30.300 0.265 0.000 1.046 183 R HN 0.883 nan 8.270 nan 0.000 0.461 184 E N 3.759 124.000 120.200 0.067 0.000 2.373 184 E HA 0.399 4.747 4.350 -0.003 0.000 0.251 184 E C -0.158 176.451 176.600 0.014 0.000 0.923 184 E CA 0.011 56.437 56.400 0.042 0.000 0.798 184 E CB 0.556 30.276 29.700 0.034 0.000 1.303 184 E HN 0.894 nan 8.360 nan 0.000 0.412 185 G N 4.112 112.925 108.800 0.020 0.000 2.574 185 G HA2 -0.303 3.655 3.960 -0.003 0.000 0.286 185 G HA3 -0.303 3.655 3.960 -0.003 0.000 0.286 185 G C 0.159 175.056 174.900 -0.005 0.000 1.212 185 G CA 0.209 45.311 45.100 0.003 0.000 0.979 185 G HN 0.585 nan 8.290 nan 0.000 0.557 186 E N 2.074 122.252 120.200 -0.037 0.000 2.338 186 E HA 0.580 4.928 4.350 -0.003 0.000 0.231 186 E C 0.683 177.219 176.600 -0.107 0.000 1.231 186 E CA 0.748 57.115 56.400 -0.055 0.000 1.490 186 E CB 0.091 29.746 29.700 -0.075 0.000 1.360 186 E HN 1.081 nan 8.360 nan 0.000 0.435 187 A N -0.312 122.452 122.820 -0.094 0.000 2.566 187 A HA 0.656 4.974 4.320 -0.003 0.000 0.292 187 A C -0.305 177.190 177.584 -0.148 0.000 1.112 187 A CA -0.620 51.331 52.037 -0.142 0.000 0.707 187 A CB 1.377 20.285 19.000 -0.153 0.000 1.302 187 A HN 0.018 nan 8.150 nan 0.000 0.409 188 T N 1.271 115.705 114.554 -0.200 0.000 2.771 188 T HA 0.447 4.795 4.350 -0.003 0.000 0.291 188 T C 0.104 174.756 174.700 -0.080 0.000 0.954 188 T CA -0.078 61.886 62.100 -0.226 0.000 1.045 188 T CB 0.469 69.241 68.868 -0.161 0.000 0.917 188 T HN 0.563 nan 8.240 nan 0.000 0.484 189 R N 3.711 124.224 120.500 0.021 0.000 2.210 189 R HA 0.408 4.746 4.340 -0.003 0.000 0.338 189 R C -0.773 175.604 176.300 0.129 0.000 1.062 189 R CA -0.531 55.610 56.100 0.068 0.000 0.902 189 R CB -0.487 29.870 30.300 0.095 0.000 1.050 189 R HN 0.688 nan 8.270 nan 0.000 0.461 190 I N 3.008 123.657 120.570 0.131 0.000 2.330 190 I HA 0.305 4.473 4.170 -0.003 0.000 0.289 190 I C -0.555 175.682 176.117 0.200 0.000 1.001 190 I CA -0.462 60.953 61.300 0.192 0.000 1.193 190 I CB 0.874 38.996 38.000 0.204 0.000 1.345 190 I HN 0.661 nan 8.210 nan 0.000 0.461 191 E N 6.296 126.634 120.200 0.230 0.000 2.175 191 E HA 0.550 4.898 4.350 -0.003 0.000 0.278 191 E C -1.613 175.140 176.600 0.255 0.000 0.969 191 E CA -0.709 55.826 56.400 0.226 0.000 0.796 191 E CB 1.809 31.676 29.700 0.278 0.000 1.104 191 E HN 0.447 nan 8.360 nan 0.000 0.395 192 V N 4.879 124.904 119.914 0.185 0.000 2.525 192 V HA 0.312 4.430 4.120 -0.003 0.000 0.299 192 V C -0.628 175.480 176.094 0.023 0.000 1.034 192 V CA -0.829 61.533 62.300 0.103 0.000 0.863 192 V CB 1.594 33.453 31.823 0.060 0.000 0.999 192 V HN 0.711 nan 8.190 nan 0.000 0.423 193 H N 3.497 122.529 119.070 -0.063 0.000 2.569 193 H HA 0.618 5.172 4.556 -0.002 0.000 0.357 193 H C -1.580 173.686 175.328 -0.103 0.000 1.153 193 H CA -0.352 55.725 56.048 0.049 0.000 1.193 193 H CB 2.512 32.386 29.762 0.186 0.000 1.602 193 H HN 0.596 nan 8.280 nan 0.000 0.523 194 Y N 1.232 121.653 120.300 0.201 0.000 2.499 194 Y HA 0.377 4.925 4.550 -0.003 0.000 0.347 194 Y C -0.284 175.774 175.900 0.264 0.000 0.987 194 Y CA -0.894 57.326 58.100 0.200 0.000 1.044 194 Y CB 2.051 40.610 38.460 0.166 0.000 1.245 194 Y HN 0.251 nan 8.280 nan 0.000 0.461 195 L N 3.648 125.095 121.223 0.374 0.000 2.356 195 L HA 0.694 5.032 4.340 -0.003 0.000 0.277 195 L C -1.193 175.833 176.870 0.260 0.000 0.996 195 L CA -1.073 53.945 54.840 0.298 0.000 0.822 195 L CB 1.696 43.874 42.059 0.199 0.000 1.256 195 L HN 0.333 nan 8.230 nan 0.000 0.413 196 V N 2.348 122.415 119.914 0.255 0.000 2.448 196 V HA 0.800 4.918 4.120 -0.003 0.000 0.295 196 V C -0.040 176.135 176.094 0.135 0.000 1.025 196 V CA -0.434 61.977 62.300 0.184 0.000 0.859 196 V CB 1.597 33.527 31.823 0.177 0.000 0.988 196 V HN 0.859 nan 8.190 nan 0.000 0.431 197 A N 3.483 126.361 122.820 0.098 0.000 2.422 197 A HA 0.994 5.312 4.320 -0.003 0.000 0.302 197 A C -0.100 177.518 177.584 0.057 0.000 1.041 197 A CA -0.061 52.020 52.037 0.074 0.000 0.708 197 A CB 1.980 21.019 19.000 0.065 0.000 1.257 197 A HN 1.165 nan 8.150 nan 0.000 0.414 198 G N 0.806 109.634 108.800 0.048 0.000 2.694 198 G HA2 0.619 4.578 3.960 -0.003 0.000 0.290 198 G HA3 0.619 4.578 3.960 -0.003 0.000 0.290 198 G C -2.466 172.452 174.900 0.030 0.000 1.386 198 G CA -1.322 43.800 45.100 0.037 0.000 0.872 198 G HN 0.308 nan 8.290 nan 0.000 0.475 199 P HA -0.048 nan 4.420 nan 0.000 0.215 199 P C 0.791 178.103 177.300 0.020 0.000 1.157 199 P CA 1.232 64.345 63.100 0.021 0.000 0.868 199 P CB 0.403 32.114 31.700 0.017 0.000 0.788 200 D N -1.721 118.690 120.400 0.020 0.000 2.262 200 D HA -0.016 4.622 4.640 -0.003 0.000 0.212 200 D C 2.018 178.330 176.300 0.021 0.000 0.964 200 D CA 0.698 54.708 54.000 0.018 0.000 0.875 200 D CB -0.328 40.481 40.800 0.015 0.000 0.996 200 D HN 0.283 nan 8.370 nan 0.000 0.497 201 R N 0.493 121.008 120.500 0.026 0.000 2.240 201 R HA 0.245 4.583 4.340 -0.003 0.000 0.203 201 R C 1.275 177.596 176.300 0.035 0.000 1.011 201 R CA 0.847 56.965 56.100 0.030 0.000 1.007 201 R CB -0.118 30.203 30.300 0.036 0.000 0.911 201 R HN 0.051 nan 8.270 nan 0.000 0.468 202 G N 1.721 110.541 108.800 0.034 0.000 2.512 202 G HA2 -0.311 3.647 3.960 -0.003 0.000 0.254 202 G HA3 -0.311 3.647 3.960 -0.003 0.000 0.254 202 G C -0.568 174.360 174.900 0.048 0.000 1.199 202 G CA 0.053 45.174 45.100 0.035 0.000 0.941 202 G HN 0.375 nan 8.290 nan 0.000 0.569 203 I N 1.677 122.276 120.570 0.048 0.000 2.436 203 I HA 0.675 4.843 4.170 -0.003 0.000 0.289 203 I C 0.374 176.529 176.117 0.063 0.000 1.010 203 I CA 0.141 61.478 61.300 0.062 0.000 1.098 203 I CB 1.806 39.838 38.000 0.053 0.000 1.266 203 I HN 1.135 nan 8.210 nan 0.000 0.434 204 T N 2.685 117.292 114.554 0.088 0.000 2.916 204 T HA 0.430 4.778 4.350 -0.003 0.000 0.292 204 T C -0.860 173.841 174.700 0.001 0.000 1.055 204 T CA -0.673 61.438 62.100 0.017 0.000 1.009 204 T CB 1.601 70.474 68.868 0.010 0.000 1.118 204 T HN 0.663 nan 8.240 nan 0.000 0.497 205 H N 1.170 120.087 119.070 -0.256 0.000 2.466 205 H HA 0.409 4.964 4.556 -0.003 0.000 0.338 205 H C -1.000 174.032 175.328 -0.494 0.000 1.091 205 H CA -0.653 55.292 56.048 -0.171 0.000 1.207 205 H CB 1.065 30.799 29.762 -0.046 0.000 1.466 205 H HN 0.707 nan 8.280 nan 0.000 0.493 206 H N 2.715 121.594 119.070 -0.318 0.000 2.797 206 H HA 0.250 4.804 4.556 -0.003 0.000 0.372 206 H C -0.540 174.563 175.328 -0.375 0.000 1.168 206 H CA -0.816 55.040 56.048 -0.319 0.000 1.163 206 H CB 2.599 32.252 29.762 -0.183 0.000 1.778 206 H HN 0.761 nan 8.280 nan 0.000 0.551 207 E N 0.651 120.727 120.200 -0.207 0.000 2.366 207 E HA 0.448 4.796 4.350 -0.003 0.000 0.278 207 E C -1.264 175.272 176.600 -0.107 0.000 0.923 207 E CA -1.001 55.249 56.400 -0.251 0.000 0.761 207 E CB 2.910 32.244 29.700 -0.609 0.000 1.231 207 E HN 0.729 nan 8.360 nan 0.000 0.443 208 E N 1.089 121.256 120.200 -0.054 0.000 2.369 208 E HA 0.655 5.003 4.350 -0.003 0.000 0.270 208 E C -1.242 175.276 176.600 -0.137 0.000 0.909 208 E CA -1.180 55.150 56.400 -0.118 0.000 0.775 208 E CB 2.233 31.880 29.700 -0.088 0.000 1.270 208 E HN 0.324 nan 8.360 nan 0.000 0.445 209 S N 0.402 115.931 115.700 -0.286 0.000 2.546 209 S HA 0.391 4.859 4.470 -0.003 0.000 0.272 209 S C -1.593 172.806 174.600 -0.336 0.000 1.140 209 S CA -0.596 57.502 58.200 -0.171 0.000 0.920 209 S CB 0.944 64.095 63.200 -0.082 0.000 1.083 209 S HN 0.562 nan 8.310 nan 0.000 0.476 210 H N 2.064 121.131 119.070 -0.004 0.000 2.821 210 H HA 0.464 5.018 4.556 -0.003 0.000 0.373 210 H C -0.574 174.731 175.328 -0.038 0.000 1.165 210 H CA -0.779 55.267 56.048 -0.005 0.000 1.154 210 H CB 1.898 31.676 29.762 0.028 0.000 1.765 210 H HN 0.625 nan 8.280 nan 0.000 0.549 211 R N 2.929 123.481 120.500 0.087 0.000 2.337 211 R HA 0.450 4.788 4.340 -0.003 0.000 0.319 211 R C -1.305 174.904 176.300 -0.151 0.000 0.954 211 R CA -0.416 55.662 56.100 -0.036 0.000 0.840 211 R CB 0.179 30.467 30.300 -0.019 0.000 1.164 211 R HN 0.486 nan 8.270 nan 0.000 0.472 212 I N 3.641 123.989 120.570 -0.370 0.000 2.378 212 I HA 0.243 4.411 4.170 -0.003 0.000 0.291 212 I C 0.021 175.779 176.117 -0.598 0.000 0.992 212 I CA -0.891 59.983 61.300 -0.709 0.000 1.154 212 I CB 2.294 39.406 38.000 -1.481 0.000 1.315 212 I HN 0.541 nan 8.210 nan 0.000 0.448 213 T N 6.889 121.160 114.554 -0.471 0.000 2.889 213 T HA 0.390 4.738 4.350 -0.003 0.000 0.291 213 T C 0.245 174.803 174.700 -0.237 0.000 0.995 213 T CA -0.311 61.504 62.100 -0.475 0.000 1.092 213 T CB 0.757 69.060 68.868 -0.941 0.000 0.954 213 T HN 0.316 nan 8.240 nan 0.000 0.506 214 L N 4.283 125.437 121.223 -0.115 0.000 2.422 214 L HA 0.346 4.684 4.340 -0.003 0.000 0.256 214 L C -0.438 176.463 176.870 0.051 0.000 1.202 214 L CA -0.514 54.425 54.840 0.164 0.000 1.119 214 L CB -0.622 41.517 42.059 0.132 0.000 1.383 214 L HN 0.528 nan 8.230 nan 0.000 0.411 215 F N 0.624 120.652 119.950 0.130 0.000 2.471 215 F HA 0.127 4.653 4.527 -0.003 0.000 0.353 215 F C 1.589 177.420 175.800 0.052 0.000 1.113 215 F CA -0.453 57.480 58.000 -0.112 0.000 1.262 215 F CB 0.679 39.301 39.000 -0.630 0.000 1.146 215 F HN 0.338 nan 8.300 nan 0.000 0.578 216 T N 0.167 114.800 114.554 0.132 0.000 2.802 216 T HA 0.142 4.490 4.350 -0.003 0.000 0.305 216 T C 1.460 176.071 174.700 -0.148 0.000 1.053 216 T CA -0.634 61.454 62.100 -0.019 0.000 1.058 216 T CB 0.773 69.599 68.868 -0.070 0.000 0.988 216 T HN 0.758 nan 8.240 nan 0.000 0.539 217 R N 0.768 120.853 120.500 -0.691 0.000 2.103 217 R HA -0.149 4.189 4.340 -0.003 0.000 0.242 217 R C 2.099 178.299 176.300 -0.166 0.000 1.142 217 R CA 1.961 57.699 56.100 -0.604 0.000 0.960 217 R CB -0.268 29.442 30.300 -0.984 0.000 0.858 217 R HN 0.844 nan 8.270 nan 0.000 0.439 218 E N 0.595 120.696 120.200 -0.166 0.000 2.152 218 E HA -0.200 4.148 4.350 -0.003 0.000 0.192 218 E C 1.910 178.459 176.600 -0.085 0.000 0.983 218 E CA 0.987 57.332 56.400 -0.092 0.000 0.818 218 E CB -0.385 29.271 29.700 -0.073 0.000 0.758 218 E HN 0.572 nan 8.360 nan 0.000 0.467 219 Q N -0.008 119.728 119.800 -0.106 0.000 2.096 219 Q HA -0.163 4.175 4.340 -0.003 0.000 0.204 219 Q C 1.998 177.846 176.000 -0.253 0.000 0.982 219 Q CA 1.593 57.300 55.803 -0.160 0.000 0.850 219 Q CB -0.343 28.317 28.738 -0.130 0.000 0.901 219 Q HN 0.344 nan 8.270 nan 0.000 0.422 220 Y N 0.975 121.134 120.300 -0.235 0.000 2.181 220 Y HA -0.184 4.364 4.550 -0.003 0.000 0.288 220 Y C 2.140 177.874 175.900 -0.277 0.000 1.146 220 Y CA 1.235 59.113 58.100 -0.370 0.000 1.164 220 Y CB -0.150 37.814 38.460 -0.826 0.000 0.982 220 Y HN 0.147 nan 8.280 nan 0.000 0.515 221 E N -0.261 119.866 120.200 -0.121 0.000 2.077 221 E HA -0.251 4.097 4.350 -0.003 0.000 0.193 221 E C 2.271 178.882 176.600 0.019 0.000 0.989 221 E CA 1.087 57.443 56.400 -0.073 0.000 0.800 221 E CB -0.149 29.531 29.700 -0.033 0.000 0.746 221 E HN 0.276 nan 8.360 nan 0.000 0.452 222 R N 0.640 121.129 120.500 -0.018 0.000 2.083 222 R HA -0.161 4.177 4.340 -0.003 0.000 0.237 222 R C 2.193 178.487 176.300 -0.011 0.000 1.137 222 R CA 1.574 57.662 56.100 -0.020 0.000 0.951 222 R CB -0.336 29.932 30.300 -0.054 0.000 0.851 222 R HN 0.164 nan 8.270 nan 0.000 0.434 223 A N -0.478 122.321 122.820 -0.034 0.000 1.902 223 A HA -0.147 4.171 4.320 -0.003 0.000 0.217 223 A C 2.010 179.583 177.584 -0.020 0.000 1.181 223 A CA 1.317 53.311 52.037 -0.071 0.000 0.623 223 A CB -0.719 18.183 19.000 -0.163 0.000 0.818 223 A HN 0.358 nan 8.150 nan 0.000 0.443 224 F N 0.683 120.572 119.950 -0.102 0.000 2.134 224 F HA -0.130 4.395 4.527 -0.003 0.000 0.299 224 F C 2.786 178.564 175.800 -0.037 0.000 1.097 224 F CA 1.985 59.954 58.000 -0.052 0.000 1.264 224 F CB -0.884 38.097 39.000 -0.031 0.000 1.001 224 F HN 0.157 nan 8.300 nan 0.000 0.479 225 T N -0.463 114.186 114.554 0.157 0.000 2.777 225 T HA -0.127 4.221 4.350 -0.003 0.000 0.266 225 T C 2.209 176.928 174.700 0.032 0.000 1.040 225 T CA 1.199 63.350 62.100 0.085 0.000 1.141 225 T CB -0.632 68.270 68.868 0.055 0.000 0.868 225 T HN 0.264 nan 8.240 nan 0.000 0.444 226 A N 1.058 123.880 122.820 0.003 0.000 2.121 226 A HA 0.318 4.636 4.320 -0.003 0.000 0.218 226 A C 2.321 179.880 177.584 -0.041 0.000 1.154 226 A CA 1.369 53.390 52.037 -0.026 0.000 0.679 226 A CB -0.591 18.381 19.000 -0.048 0.000 0.795 226 A HN 0.491 nan 8.150 nan 0.000 0.458 227 A N -2.030 120.762 122.820 -0.047 0.000 2.275 227 A HA 0.442 4.760 4.320 -0.003 0.000 0.212 227 A C 1.652 179.218 177.584 -0.029 0.000 1.201 227 A CA 1.082 53.078 52.037 -0.069 0.000 0.843 227 A CB -0.606 18.314 19.000 -0.132 0.000 0.873 227 A HN 1.766 nan 8.150 nan 0.000 0.492 228 G N -1.314 107.488 108.800 0.002 0.000 2.141 228 G HA2 -0.173 3.785 3.960 -0.003 0.000 0.231 228 G HA3 -0.173 3.785 3.960 -0.003 0.000 0.231 228 G C -0.053 174.875 174.900 0.047 0.000 0.984 228 G CA 0.186 45.297 45.100 0.017 0.000 0.660 228 G HN 0.406 nan 8.290 nan 0.000 0.525 229 L N 1.789 123.061 121.223 0.082 0.000 2.322 229 L HA 0.653 4.991 4.340 -0.003 0.000 0.279 229 L C 1.186 178.155 176.870 0.165 0.000 1.036 229 L CA -0.452 54.472 54.840 0.140 0.000 0.807 229 L CB 1.820 44.008 42.059 0.215 0.000 1.226 229 L HN 0.369 nan 8.230 nan 0.000 0.433 230 S N 1.850 117.629 115.700 0.131 0.000 2.592 230 S HA 0.543 5.011 4.470 -0.003 0.000 0.271 230 S C -0.455 174.214 174.600 0.116 0.000 1.326 230 S CA -0.691 57.571 58.200 0.103 0.000 1.024 230 S CB 1.979 65.220 63.200 0.069 0.000 0.921 230 S HN 0.409 nan 8.310 nan 0.000 0.527 231 V N 1.274 121.219 119.914 0.051 0.000 2.735 231 V HA 0.721 4.839 4.120 -0.003 0.000 0.310 231 V C -1.051 175.033 176.094 -0.016 0.000 1.061 231 V CA -0.632 61.627 62.300 -0.068 0.000 0.913 231 V CB 1.757 33.432 31.823 -0.246 0.000 1.005 231 V HN 1.140 nan 8.190 nan 0.000 0.428 232 E N 4.757 124.948 120.200 -0.015 0.000 2.275 232 E HA 0.406 4.754 4.350 -0.003 0.000 0.270 232 E C -2.038 174.595 176.600 0.055 0.000 0.882 232 E CA -0.696 55.726 56.400 0.036 0.000 0.758 232 E CB 1.995 31.697 29.700 0.004 0.000 1.195 232 E HN 0.671 nan 8.360 nan 0.000 0.419 233 F N 4.438 124.303 119.950 -0.141 0.000 2.404 233 F HA 0.530 5.055 4.527 -0.003 0.000 0.339 233 F C -0.693 174.942 175.800 -0.274 0.000 1.105 233 F CA -0.805 56.942 58.000 -0.421 0.000 1.087 233 F CB 1.164 39.908 39.000 -0.426 0.000 1.143 233 F HN 0.469 nan 8.300 nan 0.000 0.491 234 M N 9.016 127.911 119.600 -1.176 0.000 2.142 234 M HA 0.424 4.903 4.480 -0.003 0.000 0.299 234 M C -2.482 173.005 176.300 -1.354 0.000 0.960 234 M CA -2.190 52.537 55.300 -0.955 0.000 0.920 234 M CB 1.747 34.061 32.600 -0.476 0.000 1.541 234 M HN 0.268 nan 8.290 nan 0.000 0.429 235 P HA 0.371 nan 4.420 nan 0.000 0.271 235 P C 0.501 177.581 177.300 -0.366 0.000 1.244 235 P CA 0.627 63.389 63.100 -0.563 0.000 0.793 235 P CB 0.557 32.163 31.700 -0.156 0.000 0.984 236 G N -0.687 107.984 108.800 -0.214 0.000 3.031 236 G HA2 0.133 4.091 3.960 -0.003 0.000 0.289 236 G HA3 0.133 4.091 3.960 -0.003 0.000 0.289 236 G C 0.449 175.233 174.900 -0.193 0.000 1.393 236 G CA 0.380 45.383 45.100 -0.161 0.000 1.010 236 G HN 1.160 nan 8.290 nan 0.000 0.579 237 G N -0.358 108.322 108.800 -0.199 0.000 2.796 237 G HA2 0.198 4.156 3.960 -0.003 0.000 0.226 237 G HA3 0.198 4.156 3.960 -0.003 0.000 0.226 237 G C -0.855 173.959 174.900 -0.144 0.000 1.381 237 G CA 0.630 45.614 45.100 -0.192 0.000 0.867 237 G HN 1.212 nan 8.290 nan 0.000 0.552 238 P HA 0.056 nan 4.420 nan 0.000 0.216 238 P C 1.564 178.801 177.300 -0.105 0.000 1.150 238 P CA 2.087 65.118 63.100 -0.115 0.000 0.837 238 P CB 0.057 31.689 31.700 -0.114 0.000 0.786 239 S N -2.621 113.014 115.700 -0.108 0.000 2.559 239 S HA 0.416 4.884 4.470 -0.003 0.000 0.226 239 S C 1.412 175.919 174.600 -0.155 0.000 1.000 239 S CA 0.282 58.434 58.200 -0.080 0.000 0.948 239 S CB 0.291 63.497 63.200 0.011 0.000 0.870 239 S HN 0.327 nan 8.310 nan 0.000 0.497 240 G N 2.332 111.027 108.800 -0.176 0.000 2.175 240 G HA2 -0.279 3.679 3.960 -0.003 0.000 0.244 240 G HA3 -0.279 3.679 3.960 -0.003 0.000 0.244 240 G C 0.687 175.368 174.900 -0.365 0.000 0.982 240 G CA 0.077 45.093 45.100 -0.139 0.000 0.641 240 G HN 0.496 nan 8.290 nan 0.000 0.527 241 R N 0.477 120.616 120.500 -0.602 0.000 2.362 241 R HA 0.490 4.828 4.340 -0.003 0.000 0.227 241 R C 1.661 177.738 176.300 -0.371 0.000 0.905 241 R CA 0.755 56.388 56.100 -0.779 0.000 1.067 241 R CB 0.307 29.982 30.300 -1.042 0.000 1.078 241 R HN 1.431 nan 8.270 nan 0.000 0.516 242 G N 1.099 109.717 108.800 -0.303 0.000 2.645 242 G HA2 -0.247 3.711 3.960 -0.003 0.000 0.239 242 G HA3 -0.247 3.711 3.960 -0.003 0.000 0.239 242 G C -1.170 173.529 174.900 -0.335 0.000 1.331 242 G CA -0.559 44.295 45.100 -0.410 0.000 0.890 242 G HN 0.124 nan 8.290 nan 0.000 0.572 243 L N -1.445 119.480 121.223 -0.497 0.000 2.565 243 L HA 0.741 5.079 4.340 -0.003 0.000 0.261 243 L C -0.982 175.693 176.870 -0.325 0.000 0.932 243 L CA -0.585 54.092 54.840 -0.272 0.000 0.878 243 L CB 1.754 43.682 42.059 -0.219 0.000 1.333 243 L HN 0.580 nan 8.230 nan 0.000 0.409 244 F N 1.659 121.632 119.950 0.039 0.000 2.404 244 F HA 0.728 5.253 4.527 -0.003 0.000 0.339 244 F C 0.782 176.554 175.800 -0.046 0.000 1.105 244 F CA -0.230 57.742 58.000 -0.046 0.000 1.087 244 F CB 2.043 40.902 39.000 -0.236 0.000 1.143 244 F HN 0.489 nan 8.300 nan 0.000 0.491 245 T N -0.264 114.322 114.554 0.052 0.000 2.887 245 T HA 0.883 5.231 4.350 -0.003 0.000 0.288 245 T C -0.397 174.348 174.700 0.075 0.000 1.021 245 T CA -0.922 61.211 62.100 0.054 0.000 1.000 245 T CB 1.813 70.579 68.868 -0.169 0.000 1.034 245 T HN 0.873 nan 8.240 nan 0.000 0.467 246 G N 1.389 110.358 108.800 0.281 0.000 2.638 246 G HA2 0.647 4.605 3.960 -0.003 0.000 0.302 246 G HA3 0.647 4.605 3.960 -0.003 0.000 0.302 246 G C -1.556 173.443 174.900 0.166 0.000 1.365 246 G CA -1.047 44.254 45.100 0.335 0.000 0.987 246 G HN 0.877 nan 8.290 nan 0.000 0.495 247 L N 2.414 123.705 121.223 0.113 0.000 2.381 247 L HA 0.455 4.793 4.340 -0.003 0.000 0.274 247 L C -2.235 174.684 176.870 0.082 0.000 0.988 247 L CA -2.184 52.700 54.840 0.073 0.000 0.824 247 L CB 2.821 44.909 42.059 0.048 0.000 1.263 247 L HN 0.309 nan 8.230 nan 0.000 0.410 248 P HA 0.223 nan 4.420 nan 0.000 0.271 248 P C 0.746 178.074 177.300 0.046 0.000 1.233 248 P CA 0.309 63.443 63.100 0.055 0.000 0.789 248 P CB 1.049 32.775 31.700 0.045 0.000 0.951 249 G N -1.216 107.606 108.800 0.036 0.000 2.380 249 G HA2 -0.046 3.912 3.960 -0.003 0.000 0.197 249 G HA3 -0.046 3.912 3.960 -0.003 0.000 0.197 249 G C 0.484 175.401 174.900 0.029 0.000 1.001 249 G CA 0.179 45.297 45.100 0.030 0.000 0.668 249 G HN 0.806 nan 8.290 nan 0.000 0.483 250 A N 0.000 122.842 122.820 0.036 0.000 2.254 250 A HA 0.000 4.318 4.320 -0.003 0.000 0.244 250 A CA 0.000 52.058 52.037 0.034 0.000 0.836 250 A CB 0.000 19.028 19.000 0.047 0.000 0.831 250 A HN 0.000 nan 8.150 nan 0.000 0.486