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 1okm_1_A DATA FIRST_RESID 4 DATA SEQUENCE HWGYGKHNGP EHWHKDFPIA KGERQSPVDI DTHTAKYDPS LKPLSVSYDQ DATA SEQUENCE ATSLRILNNG HAFNVEFDDS QDKAVLKGGP LDGTYRLIQF HFHWGSLDGQ DATA SEQUENCE GSEHTVDKKK YAAELHLVHW NTXKYGDFGK AVQQPDGLAV LGIFLKVGSA DATA SEQUENCE KPGLQKVVDV LDSIKTKGKS ADFTNFDPRG LLPESLDYWT YPGSLTTPPL DATA SEQUENCE LECVTWIVLK EPISVSSEQV LKFRKLNFNG EGEPEELMVD NWRPAQPLKN DATA SEQUENCE RQIKASFK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 H HA 0.000 nan 4.556 nan 0.000 0.296 4 H C 0.000 175.277 175.328 -0.086 0.000 0.993 4 H CA 0.000 56.000 56.048 -0.081 0.000 1.023 4 H CB 0.000 29.645 29.762 -0.195 0.000 1.292 5 W N 4.288 125.231 121.300 -0.595 0.000 2.123 5 W HA 0.556 5.233 4.660 0.028 0.000 0.351 5 W C -0.381 175.892 176.519 -0.410 0.000 1.292 5 W CA 0.364 57.457 57.345 -0.420 0.000 1.263 5 W CB -0.168 28.927 29.460 -0.609 0.000 1.165 5 W HN 0.820 nan 8.180 nan 0.000 0.590 6 G N 0.935 109.766 108.800 0.051 0.000 2.694 6 G HA2 0.404 4.357 3.960 -0.012 0.000 0.246 6 G HA3 0.404 4.357 3.960 -0.012 0.000 0.246 6 G C -1.786 172.981 174.900 -0.221 0.000 1.205 6 G CA -0.692 44.269 45.100 -0.232 0.000 0.891 6 G HN 0.453 nan 8.290 nan 0.000 0.515 7 Y N 0.640 120.905 120.300 -0.059 0.000 2.675 7 Y HA 0.456 4.991 4.550 -0.025 0.000 0.248 7 Y C 1.476 177.303 175.900 -0.121 0.000 1.161 7 Y CA -0.267 57.796 58.100 -0.062 0.000 1.203 7 Y CB 1.033 39.455 38.460 -0.065 0.000 1.262 7 Y HN 0.660 nan 8.280 nan 0.000 0.544 8 G N 0.062 108.847 108.800 -0.024 0.000 2.580 8 G HA2 0.158 4.111 3.960 -0.012 0.000 0.278 8 G HA3 0.158 4.111 3.960 -0.012 0.000 0.278 8 G C 0.839 175.722 174.900 -0.028 0.000 1.212 8 G CA -0.342 44.749 45.100 -0.015 0.000 0.939 8 G HN 0.105 nan 8.290 nan 0.000 0.513 9 K N -0.923 119.460 120.400 -0.030 0.000 2.152 9 K HA -0.127 4.186 4.320 -0.012 0.000 0.206 9 K C 1.869 178.331 176.600 -0.229 0.000 1.048 9 K CA 1.766 57.985 56.287 -0.113 0.000 0.933 9 K CB -0.282 32.128 32.500 -0.149 0.000 0.721 9 K HN 0.650 nan 8.250 nan 0.000 0.447 10 H N -1.341 117.655 119.070 -0.123 0.000 2.592 10 H HA 0.160 4.708 4.556 -0.014 0.000 0.265 10 H C 0.151 175.068 175.328 -0.686 0.000 0.955 10 H CA 0.827 56.662 56.048 -0.355 0.000 1.175 10 H CB 0.307 29.956 29.762 -0.189 0.000 1.433 10 H HN 0.378 nan 8.280 nan 0.000 0.537 11 N N -0.593 117.937 118.700 -0.283 0.000 2.232 11 N HA 0.106 4.839 4.740 -0.012 0.000 0.240 11 N C 0.617 176.174 175.510 0.079 0.000 1.307 11 N CA 0.170 53.139 53.050 -0.135 0.000 0.859 11 N CB -0.065 38.398 38.487 -0.040 0.000 1.260 11 N HN 0.140 nan 8.380 nan 0.000 0.501 12 G N 1.351 110.162 108.800 0.017 0.000 2.611 12 G HA2 0.289 4.242 3.960 -0.012 0.000 0.273 12 G HA3 0.289 4.242 3.960 -0.012 0.000 0.273 12 G C -1.462 173.069 174.900 -0.614 0.000 1.305 12 G CA -1.091 43.930 45.100 -0.131 0.000 1.010 12 G HN -0.075 nan 8.290 nan 0.000 0.509 13 P HA -0.143 nan 4.420 nan 0.000 0.218 13 P C 1.592 178.408 177.300 -0.806 0.000 1.152 13 P CA 1.211 63.220 63.100 -1.818 0.000 0.857 13 P CB 0.231 31.247 31.700 -1.140 0.000 0.787 14 E N -1.882 118.059 120.200 -0.432 0.000 2.338 14 E HA -0.152 4.191 4.350 -0.012 0.000 0.197 14 E C 1.651 178.176 176.600 -0.124 0.000 1.007 14 E CA 0.968 57.218 56.400 -0.250 0.000 0.849 14 E CB -0.618 28.911 29.700 -0.284 0.000 0.774 14 E HN 0.569 nan 8.360 nan 0.000 0.506 15 H N -2.042 117.003 119.070 -0.041 0.000 2.582 15 H HA 0.003 4.554 4.556 -0.009 0.000 0.269 15 H C 1.399 176.812 175.328 0.141 0.000 0.962 15 H CA -0.015 56.067 56.048 0.057 0.000 1.230 15 H CB 0.123 29.918 29.762 0.055 0.000 1.445 15 H HN 0.191 nan 8.280 nan 0.000 0.528 16 W N 2.120 123.504 121.300 0.140 0.000 2.305 16 W HA -0.213 4.440 4.660 -0.013 0.000 0.308 16 W C 2.540 179.130 176.519 0.117 0.000 1.226 16 W CA 1.653 59.072 57.345 0.123 0.000 1.253 16 W CB -1.405 28.070 29.460 0.025 0.000 1.146 16 W HN 0.585 nan 8.180 nan 0.000 0.507 17 H N -0.773 118.466 119.070 0.282 0.000 2.460 17 H HA -0.104 4.445 4.556 -0.011 0.000 0.297 17 H C 1.835 177.223 175.328 0.099 0.000 1.103 17 H CA 2.042 58.188 56.048 0.163 0.000 1.292 17 H CB -0.759 29.052 29.762 0.082 0.000 1.376 17 H HN 0.082 nan 8.280 nan 0.000 0.531 18 K N -0.013 120.070 120.400 -0.528 0.000 2.148 18 K HA -0.095 4.218 4.320 -0.012 0.000 0.204 18 K C 1.164 177.637 176.600 -0.211 0.000 1.050 18 K CA 1.488 57.561 56.287 -0.358 0.000 0.942 18 K CB 0.198 32.499 32.500 -0.332 0.000 0.724 18 K HN 0.521 nan 8.250 nan 0.000 0.446 19 D N -1.040 119.220 120.400 -0.234 0.000 2.423 19 D HA 0.054 4.688 4.640 -0.012 0.000 0.208 19 D C -0.454 175.310 176.300 -0.894 0.000 1.068 19 D CA 0.506 54.183 54.000 -0.537 0.000 0.860 19 D CB 0.608 41.031 40.800 -0.628 0.000 0.992 19 D HN 0.029 nan 8.370 nan 0.000 0.504 20 F N 0.299 120.221 119.950 -0.047 0.000 2.686 20 F HA 0.304 4.823 4.527 -0.013 0.000 0.365 20 F C -1.990 173.820 175.800 0.016 0.000 1.196 20 F CA -1.913 56.058 58.000 -0.048 0.000 1.198 20 F CB 1.842 40.766 39.000 -0.127 0.000 1.454 20 F HN -0.266 nan 8.300 nan 0.000 0.539 21 P HA -0.200 nan 4.420 nan 0.000 0.218 21 P C 2.006 179.379 177.300 0.122 0.000 1.146 21 P CA 1.294 64.460 63.100 0.110 0.000 0.813 21 P CB 0.389 32.121 31.700 0.054 0.000 0.778 22 I N -1.172 119.471 120.570 0.121 0.000 2.850 22 I HA -0.203 3.960 4.170 -0.012 0.000 0.266 22 I C 1.749 177.931 176.117 0.107 0.000 1.257 22 I CA 0.532 61.889 61.300 0.096 0.000 1.465 22 I CB -0.172 37.875 38.000 0.077 0.000 1.091 22 I HN -0.091 nan 8.210 nan 0.000 0.467 23 A N 0.474 123.386 122.820 0.154 0.000 2.076 23 A HA -0.201 4.112 4.320 -0.012 0.000 0.220 23 A C 1.939 179.589 177.584 0.109 0.000 1.160 23 A CA 1.377 53.514 52.037 0.166 0.000 0.653 23 A CB -0.305 18.854 19.000 0.266 0.000 0.801 23 A HN 0.465 nan 8.150 nan 0.000 0.455 24 K N 0.009 120.462 120.400 0.088 0.000 2.576 24 K HA 0.239 4.552 4.320 -0.012 0.000 0.209 24 K C 0.889 177.515 176.600 0.042 0.000 1.049 24 K CA 0.061 56.374 56.287 0.042 0.000 1.140 24 K CB 0.510 33.021 32.500 0.018 0.000 0.871 24 K HN 0.389 nan 8.250 nan 0.000 0.479 25 G N 0.968 109.802 108.800 0.056 0.000 2.631 25 G HA2 -0.054 3.899 3.960 -0.012 0.000 0.271 25 G HA3 -0.054 3.899 3.960 -0.012 0.000 0.271 25 G C 0.603 175.532 174.900 0.048 0.000 1.302 25 G CA -0.315 44.816 45.100 0.052 0.000 1.002 25 G HN 0.111 nan 8.290 nan 0.000 0.519 26 E N -0.508 119.722 120.200 0.050 0.000 2.385 26 E HA -0.025 4.318 4.350 -0.012 0.000 0.194 26 E C 1.272 177.916 176.600 0.073 0.000 1.013 26 E CA 0.446 56.877 56.400 0.052 0.000 0.866 26 E CB 0.239 29.966 29.700 0.045 0.000 0.832 26 E HN 0.651 nan 8.360 nan 0.000 0.500 27 R N 0.772 121.327 120.500 0.091 0.000 2.701 27 R HA 0.297 4.630 4.340 -0.012 0.000 0.281 27 R C -0.093 176.303 176.300 0.160 0.000 1.367 27 R CA -0.399 55.783 56.100 0.136 0.000 1.510 27 R CB 0.442 30.824 30.300 0.137 0.000 1.306 27 R HN -0.220 nan 8.270 nan 0.000 0.682 28 Q N 0.900 120.781 119.800 0.135 0.000 2.260 28 Q HA 0.417 4.750 4.340 -0.012 0.000 0.242 28 Q C -0.406 175.684 176.000 0.150 0.000 0.932 28 Q CA -0.182 55.700 55.803 0.132 0.000 0.891 28 Q CB 2.165 30.957 28.738 0.090 0.000 1.222 28 Q HN 0.365 nan 8.270 nan 0.000 0.453 29 S N 1.885 117.667 115.700 0.137 0.000 2.638 29 S HA 0.664 5.127 4.470 -0.012 0.000 0.302 29 S C -2.371 172.191 174.600 -0.063 0.000 1.096 29 S CA -1.138 57.077 58.200 0.024 0.000 0.953 29 S CB 2.062 65.278 63.200 0.026 0.000 1.107 29 S HN 0.453 nan 8.310 nan 0.000 0.503 30 P HA 0.481 nan 4.420 nan 0.000 0.282 30 P C -0.974 176.102 177.300 -0.373 0.000 1.287 30 P CA -0.422 62.271 63.100 -0.677 0.000 0.792 30 P CB 0.629 31.797 31.700 -0.887 0.000 1.163 31 V N -3.987 115.691 119.914 -0.394 0.000 3.130 31 V HA 0.563 4.676 4.120 -0.012 0.000 0.310 31 V C -0.795 175.198 176.094 -0.168 0.000 1.158 31 V CA -1.100 61.051 62.300 -0.248 0.000 1.029 31 V CB 1.539 33.135 31.823 -0.378 0.000 1.057 31 V HN 0.424 nan 8.190 nan 0.000 0.436 32 D N 0.988 121.297 120.400 -0.151 0.000 2.264 32 D HA 0.435 5.068 4.640 -0.012 0.000 0.250 32 D C -0.365 175.822 176.300 -0.189 0.000 1.113 32 D CA -0.174 53.751 54.000 -0.125 0.000 0.871 32 D CB 0.950 41.689 40.800 -0.102 0.000 1.167 32 D HN 0.648 nan 8.370 nan 0.000 0.447 33 I N 3.588 124.022 120.570 -0.226 0.000 2.291 33 I HA 0.113 4.276 4.170 -0.012 0.000 0.290 33 I C 0.224 176.132 176.117 -0.348 0.000 1.050 33 I CA -0.457 60.611 61.300 -0.386 0.000 1.245 33 I CB 0.912 38.512 38.000 -0.667 0.000 1.405 33 I HN 0.351 nan 8.210 nan 0.000 0.478 34 D N 5.899 126.146 120.400 -0.254 0.000 2.393 34 D HA 0.024 4.657 4.640 -0.012 0.000 0.232 34 D C 1.461 177.660 176.300 -0.168 0.000 1.192 34 D CA -0.094 53.813 54.000 -0.153 0.000 0.882 34 D CB 1.252 42.005 40.800 -0.078 0.000 1.038 34 D HN 0.673 nan 8.370 nan 0.000 0.499 35 T N 1.228 115.667 114.554 -0.192 0.000 2.849 35 T HA -0.205 4.138 4.350 -0.012 0.000 0.270 35 T C 1.419 176.017 174.700 -0.171 0.000 1.066 35 T CA 1.059 63.065 62.100 -0.157 0.000 1.130 35 T CB -0.209 68.588 68.868 -0.118 0.000 0.864 35 T HN 0.487 nan 8.240 nan 0.000 0.481 36 H N 0.525 119.600 119.070 0.008 0.000 2.551 36 H HA 0.198 4.747 4.556 -0.011 0.000 0.266 36 H C 1.442 176.770 175.328 -0.001 0.000 0.977 36 H CA 1.219 57.274 56.048 0.012 0.000 1.163 36 H CB 0.222 29.988 29.762 0.006 0.000 1.381 36 H HN 0.491 nan 8.280 nan 0.000 0.581 37 T N -0.552 114.041 114.554 0.065 0.000 2.985 37 T HA 0.278 4.621 4.350 -0.012 0.000 0.254 37 T C 1.080 175.786 174.700 0.010 0.000 1.021 37 T CA 0.034 62.154 62.100 0.032 0.000 0.957 37 T CB 0.464 69.337 68.868 0.009 0.000 1.047 37 T HN 0.278 nan 8.240 nan 0.000 0.511 38 A N 2.153 124.970 122.820 -0.006 0.000 2.462 38 A HA 0.430 4.743 4.320 -0.012 0.000 0.243 38 A C 0.434 178.036 177.584 0.030 0.000 1.076 38 A CA 0.003 52.047 52.037 0.012 0.000 0.773 38 A CB 0.240 19.263 19.000 0.037 0.000 1.010 38 A HN -0.003 nan 8.150 nan 0.000 0.493 39 K N 2.114 122.534 120.400 0.034 0.000 2.234 39 K HA 0.186 4.499 4.320 -0.012 0.000 0.277 39 K C -1.168 175.441 176.600 0.013 0.000 1.038 39 K CA -0.399 55.904 56.287 0.027 0.000 0.888 39 K CB 0.646 33.154 32.500 0.013 0.000 1.091 39 K HN 0.651 nan 8.250 nan 0.000 0.467 40 Y N 3.298 123.543 120.300 -0.092 0.000 2.496 40 Y HA 0.072 4.615 4.550 -0.012 0.000 0.334 40 Y C -0.401 175.451 175.900 -0.081 0.000 1.080 40 Y CA -0.331 57.687 58.100 -0.137 0.000 1.355 40 Y CB 0.459 38.836 38.460 -0.139 0.000 1.193 40 Y HN 0.456 nan 8.280 nan 0.000 0.523 41 D N 9.217 129.191 120.400 -0.710 0.000 2.453 41 D HA 0.286 4.919 4.640 -0.012 0.000 0.238 41 D C -2.000 173.836 176.300 -0.774 0.000 1.088 41 D CA -2.520 51.124 54.000 -0.592 0.000 0.854 41 D CB 1.653 42.300 40.800 -0.255 0.000 1.076 41 D HN 0.393 nan 8.370 nan 0.000 0.533 42 P HA -0.101 nan 4.420 nan 0.000 0.230 42 P C 0.825 178.015 177.300 -0.184 0.000 1.158 42 P CA 0.528 63.371 63.100 -0.428 0.000 0.769 42 P CB 0.250 31.823 31.700 -0.211 0.000 0.807 43 S N -1.099 114.501 115.700 -0.167 0.000 2.527 43 S HA 0.059 4.522 4.470 -0.012 0.000 0.222 43 S C 1.010 175.580 174.600 -0.051 0.000 0.985 43 S CA -0.229 57.923 58.200 -0.081 0.000 0.921 43 S CB -1.004 62.159 63.200 -0.063 0.000 0.772 43 S HN 0.059 nan 8.310 nan 0.000 0.529 44 L N 2.544 123.725 121.223 -0.070 0.000 2.462 44 L HA 0.222 4.555 4.340 -0.012 0.000 0.272 44 L C 0.351 177.246 176.870 0.042 0.000 1.166 44 L CA -0.075 54.769 54.840 0.007 0.000 0.880 44 L CB 0.456 42.514 42.059 -0.001 0.000 1.142 44 L HN 0.167 nan 8.230 nan 0.000 0.473 45 K N 4.318 124.760 120.400 0.070 0.000 2.098 45 K HA 0.393 4.706 4.320 -0.012 0.000 0.257 45 K C -2.305 174.364 176.600 0.114 0.000 0.999 45 K CA -1.688 54.635 56.287 0.061 0.000 0.924 45 K CB 0.345 32.862 32.500 0.028 0.000 1.028 45 K HN 0.270 nan 8.250 nan 0.000 0.466 46 P HA 0.057 nan 4.420 nan 0.000 0.272 46 P C -0.571 176.753 177.300 0.040 0.000 1.230 46 P CA -0.220 62.942 63.100 0.104 0.000 0.788 46 P CB 0.489 32.217 31.700 0.047 0.000 0.949 47 L N 1.034 122.264 121.223 0.011 0.000 2.439 47 L HA 0.227 4.560 4.340 -0.012 0.000 0.269 47 L C 0.782 177.574 176.870 -0.130 0.000 1.179 47 L CA 0.348 55.103 54.840 -0.142 0.000 0.828 47 L CB 0.586 42.503 42.059 -0.238 0.000 1.106 47 L HN 0.348 nan 8.230 nan 0.000 0.467 48 S N 2.405 118.007 115.700 -0.164 0.000 2.667 48 S HA 0.443 4.906 4.470 -0.012 0.000 0.304 48 S C -0.721 173.753 174.600 -0.210 0.000 1.135 48 S CA -0.621 57.489 58.200 -0.149 0.000 1.125 48 S CB 0.647 63.783 63.200 -0.107 0.000 0.996 48 S HN 0.271 nan 8.310 nan 0.000 0.474 49 V N 4.877 124.633 119.914 -0.264 0.000 2.333 49 V HA 0.445 4.558 4.120 -0.012 0.000 0.274 49 V C 0.008 175.886 176.094 -0.359 0.000 1.028 49 V CA -0.504 61.538 62.300 -0.430 0.000 0.851 49 V CB 1.341 32.814 31.823 -0.582 0.000 1.000 49 V HN 0.829 nan 8.190 nan 0.000 0.456 50 S N 5.094 120.644 115.700 -0.249 0.000 2.426 50 S HA 0.418 4.881 4.470 -0.012 0.000 0.236 50 S C -0.173 174.499 174.600 0.121 0.000 1.368 50 S CA -0.379 57.776 58.200 -0.076 0.000 1.154 50 S CB 0.068 63.252 63.200 -0.028 0.000 1.037 50 S HN 0.652 nan 8.310 nan 0.000 0.481 51 Y N 1.806 122.085 120.300 -0.035 0.000 2.524 51 Y HA 0.097 4.642 4.550 -0.009 0.000 0.266 51 Y C 1.887 177.778 175.900 -0.014 0.000 1.180 51 Y CA -1.472 56.608 58.100 -0.033 0.000 1.244 51 Y CB -0.398 38.033 38.460 -0.049 0.000 1.125 51 Y HN 0.583 nan 8.280 nan 0.000 0.524 52 D N -0.600 119.878 120.400 0.130 0.000 2.182 52 D HA -0.182 4.451 4.640 -0.012 0.000 0.201 52 D C 0.792 177.133 176.300 0.068 0.000 0.986 52 D CA 1.113 55.157 54.000 0.074 0.000 0.847 52 D CB 0.067 40.890 40.800 0.039 0.000 0.942 52 D HN 0.237 nan 8.370 nan 0.000 0.467 53 Q N 0.383 120.228 119.800 0.076 0.000 2.201 53 Q HA 0.374 4.708 4.340 -0.012 0.000 0.217 53 Q C 0.018 176.070 176.000 0.087 0.000 0.860 53 Q CA -0.276 55.567 55.803 0.067 0.000 0.984 53 Q CB 0.829 29.599 28.738 0.053 0.000 1.095 53 Q HN 0.336 nan 8.270 nan 0.000 0.477 54 A N 0.994 123.876 122.820 0.103 0.000 2.511 54 A HA 0.269 4.582 4.320 -0.012 0.000 0.242 54 A C 0.071 177.787 177.584 0.221 0.000 1.069 54 A CA 0.469 52.594 52.037 0.147 0.000 0.763 54 A CB 0.242 19.298 19.000 0.094 0.000 1.001 54 A HN 0.104 nan 8.150 nan 0.000 0.498 55 T N 2.644 117.376 114.554 0.296 0.000 2.977 55 T HA 0.417 4.760 4.350 -0.012 0.000 0.346 55 T C 0.204 174.984 174.700 0.133 0.000 1.140 55 T CA -0.109 62.103 62.100 0.187 0.000 1.040 55 T CB 0.375 69.312 68.868 0.116 0.000 1.046 55 T HN 0.911 nan 8.240 nan 0.000 0.494 56 S N 3.215 118.883 115.700 -0.054 0.000 2.580 56 S HA 0.496 4.959 4.470 -0.012 0.000 0.274 56 S C 0.843 175.312 174.600 -0.219 0.000 1.329 56 S CA -0.773 57.132 58.200 -0.492 0.000 1.036 56 S CB 0.877 63.840 63.200 -0.396 0.000 0.919 56 S HN 0.576 nan 8.310 nan 0.000 0.515 57 L N 0.803 121.893 121.223 -0.222 0.000 2.588 57 L HA 0.487 4.820 4.340 -0.012 0.000 0.194 57 L C 1.203 178.046 176.870 -0.047 0.000 1.070 57 L CA -0.029 54.755 54.840 -0.093 0.000 0.852 57 L CB 0.132 42.152 42.059 -0.065 0.000 1.199 57 L HN 0.729 nan 8.230 nan 0.000 0.486 58 R N -0.079 120.381 120.500 -0.067 0.000 2.734 58 R HA 0.557 4.890 4.340 -0.012 0.000 0.271 58 R C -2.023 174.211 176.300 -0.110 0.000 1.021 58 R CA -0.597 55.483 56.100 -0.034 0.000 0.893 58 R CB 2.784 33.052 30.300 -0.052 0.000 1.244 58 R HN 0.007 nan 8.270 nan 0.000 0.464 59 I N 3.512 123.990 120.570 -0.154 0.000 2.509 59 I HA 0.508 4.671 4.170 -0.012 0.000 0.293 59 I C -1.751 174.256 176.117 -0.183 0.000 1.020 59 I CA -1.052 60.071 61.300 -0.295 0.000 1.088 59 I CB 1.766 39.383 38.000 -0.638 0.000 1.267 59 I HN 0.634 nan 8.210 nan 0.000 0.430 60 L N 7.658 128.804 121.223 -0.128 0.000 2.445 60 L HA 0.546 4.880 4.340 -0.012 0.000 0.262 60 L C -1.496 175.353 176.870 -0.035 0.000 0.974 60 L CA -0.405 54.384 54.840 -0.084 0.000 0.822 60 L CB 1.903 43.916 42.059 -0.078 0.000 1.339 60 L HN 0.604 nan 8.230 nan 0.000 0.409 61 N N 2.376 121.056 118.700 -0.034 0.000 2.420 61 N HA 0.201 4.934 4.740 -0.012 0.000 0.249 61 N C -0.391 175.093 175.510 -0.044 0.000 1.033 61 N CA -0.279 52.770 53.050 -0.001 0.000 0.944 61 N CB 0.807 39.293 38.487 -0.003 0.000 1.113 61 N HN 0.795 nan 8.380 nan 0.000 0.502 62 N N 2.890 121.527 118.700 -0.106 0.000 2.251 62 N HA 0.190 4.923 4.740 -0.012 0.000 0.217 62 N C 1.012 176.442 175.510 -0.132 0.000 1.124 62 N CA 0.196 53.151 53.050 -0.157 0.000 0.843 62 N CB 0.217 38.555 38.487 -0.247 0.000 1.024 62 N HN 0.652 nan 8.380 nan 0.000 0.501 63 G N 0.440 109.225 108.800 -0.025 0.000 2.217 63 G HA2 -0.347 3.606 3.960 -0.012 0.000 0.246 63 G HA3 -0.347 3.606 3.960 -0.012 0.000 0.246 63 G C 0.557 175.664 174.900 0.345 0.000 0.990 63 G CA 0.608 45.782 45.100 0.124 0.000 0.627 63 G HN 0.782 nan 8.290 nan 0.000 0.522 64 H N -1.686 117.542 119.070 0.263 0.000 3.680 64 H HA 0.776 5.333 4.556 0.002 0.000 0.260 64 H C 0.581 176.073 175.328 0.274 0.000 1.183 64 H CA 0.722 57.021 56.048 0.418 0.000 1.159 64 H CB 0.197 30.177 29.762 0.363 0.000 1.567 64 H HN 1.482 nan 8.280 nan 0.000 0.648 65 A N 0.610 123.421 122.820 -0.015 0.000 2.415 65 A HA 0.454 4.767 4.320 -0.012 0.000 0.294 65 A C -1.959 175.640 177.584 0.026 0.000 1.019 65 A CA -0.690 51.353 52.037 0.009 0.000 0.603 65 A CB 0.126 19.069 19.000 -0.095 0.000 1.382 65 A HN 0.438 nan 8.150 nan 0.000 0.483 66 F N 0.316 120.308 119.950 0.071 0.000 2.458 66 F HA 0.779 5.286 4.527 -0.033 0.000 0.336 66 F C -0.376 175.389 175.800 -0.059 0.000 1.114 66 F CA -0.859 57.105 58.000 -0.061 0.000 0.987 66 F CB 1.150 40.069 39.000 -0.134 0.000 1.130 66 F HN 0.507 nan 8.300 nan 0.000 0.458 67 N N 2.102 120.796 118.700 -0.010 0.000 2.362 67 N HA 0.596 5.329 4.740 -0.012 0.000 0.298 67 N C -1.622 173.765 175.510 -0.205 0.000 1.048 67 N CA -1.076 51.911 53.050 -0.106 0.000 0.858 67 N CB 2.652 41.088 38.487 -0.084 0.000 1.218 67 N HN 0.446 nan 8.380 nan 0.000 0.488 68 V N 2.048 121.695 119.914 -0.445 0.000 2.350 68 V HA 0.193 4.306 4.120 -0.012 0.000 0.276 68 V C -0.057 175.806 176.094 -0.384 0.000 1.028 68 V CA -0.475 61.480 62.300 -0.574 0.000 0.860 68 V CB 0.863 32.048 31.823 -1.063 0.000 0.990 68 V HN 0.665 nan 8.190 nan 0.000 0.453 69 E N 3.939 123.969 120.200 -0.283 0.000 2.277 69 E HA 0.610 4.953 4.350 -0.012 0.000 0.274 69 E C -1.333 175.112 176.600 -0.258 0.000 1.022 69 E CA -0.332 55.989 56.400 -0.132 0.000 0.853 69 E CB 1.644 31.290 29.700 -0.089 0.000 1.086 69 E HN 0.495 nan 8.360 nan 0.000 0.397 70 F N 0.470 120.413 119.950 -0.012 0.000 2.561 70 F HA 0.173 4.693 4.527 -0.011 0.000 0.321 70 F C 0.129 175.949 175.800 0.033 0.000 1.065 70 F CA -1.112 56.901 58.000 0.021 0.000 0.934 70 F CB 1.379 40.386 39.000 0.011 0.000 1.215 70 F HN 0.304 nan 8.300 nan 0.000 0.471 71 D N 1.528 122.057 120.400 0.215 0.000 2.344 71 D HA 0.081 4.714 4.640 -0.012 0.000 0.253 71 D C -0.050 176.355 176.300 0.176 0.000 1.255 71 D CA -0.084 54.007 54.000 0.152 0.000 0.894 71 D CB 0.341 41.206 40.800 0.108 0.000 1.067 71 D HN 0.492 nan 8.370 nan 0.000 0.492 72 D N 1.304 121.821 120.400 0.195 0.000 2.615 72 D HA -0.040 4.593 4.640 -0.012 0.000 0.236 72 D C 0.803 177.248 176.300 0.241 0.000 1.233 72 D CA -0.201 53.938 54.000 0.231 0.000 0.829 72 D CB -0.291 40.743 40.800 0.391 0.000 1.024 72 D HN 0.222 nan 8.370 nan 0.000 0.490 73 S N -1.055 114.745 115.700 0.168 0.000 2.489 73 S HA 0.001 4.464 4.470 -0.012 0.000 0.228 73 S C 0.793 175.462 174.600 0.116 0.000 0.995 73 S CA 0.206 58.494 58.200 0.148 0.000 0.934 73 S CB -0.023 63.239 63.200 0.104 0.000 0.771 73 S HN 0.315 nan 8.310 nan 0.000 0.522 74 Q N -0.112 119.740 119.800 0.086 0.000 2.565 74 Q HA 0.334 4.667 4.340 -0.012 0.000 0.294 74 Q C -1.809 174.202 176.000 0.018 0.000 1.005 74 Q CA -0.948 54.884 55.803 0.047 0.000 0.771 74 Q CB 1.091 29.854 28.738 0.042 0.000 1.486 74 Q HN 0.056 nan 8.270 nan 0.000 0.422 75 D N 1.802 122.197 120.400 -0.009 0.000 2.541 75 D HA 0.038 4.671 4.640 -0.012 0.000 0.231 75 D C 0.208 176.512 176.300 0.007 0.000 1.163 75 D CA 0.545 54.529 54.000 -0.027 0.000 1.077 75 D CB 0.410 41.187 40.800 -0.039 0.000 1.110 75 D HN 0.297 nan 8.370 nan 0.000 0.499 76 K N 0.268 120.683 120.400 0.025 0.000 2.168 76 K HA 0.173 4.486 4.320 -0.012 0.000 0.201 76 K C 0.687 177.324 176.600 0.061 0.000 1.049 76 K CA 0.373 56.688 56.287 0.048 0.000 0.974 76 K CB 0.687 33.228 32.500 0.068 0.000 0.792 76 K HN 0.136 nan 8.250 nan 0.000 0.463 77 A N 1.872 124.722 122.820 0.050 0.000 2.410 77 A HA 0.469 4.782 4.320 -0.012 0.000 0.289 77 A C -0.518 177.156 177.584 0.150 0.000 1.200 77 A CA -0.715 51.383 52.037 0.101 0.000 0.751 77 A CB 0.733 19.643 19.000 -0.150 0.000 1.161 77 A HN 0.015 nan 8.150 nan 0.000 0.459 78 V N 0.343 120.372 119.914 0.191 0.000 3.046 78 V HA 0.939 5.053 4.120 -0.012 0.000 0.316 78 V C -0.897 175.249 176.094 0.086 0.000 1.104 78 V CA -1.058 61.320 62.300 0.131 0.000 1.006 78 V CB 1.747 33.580 31.823 0.018 0.000 1.058 78 V HN 1.015 nan 8.190 nan 0.000 0.440 79 L N 2.643 123.865 121.223 -0.002 0.000 2.385 79 L HA 0.900 5.233 4.340 -0.012 0.000 0.273 79 L C -0.445 176.343 176.870 -0.137 0.000 0.990 79 L CA -0.039 54.681 54.840 -0.199 0.000 0.821 79 L CB 1.597 43.321 42.059 -0.558 0.000 1.279 79 L HN 1.137 nan 8.230 nan 0.000 0.412 80 K N 2.995 123.300 120.400 -0.159 0.000 2.428 80 K HA 0.949 5.262 4.320 -0.012 0.000 0.279 80 K C -0.093 176.424 176.600 -0.138 0.000 1.041 80 K CA -0.580 55.646 56.287 -0.101 0.000 0.887 80 K CB 0.716 33.188 32.500 -0.046 0.000 1.535 80 K HN 1.120 nan 8.250 nan 0.000 0.417 81 G N -0.644 108.102 108.800 -0.092 0.000 2.642 81 G HA2 0.178 4.131 3.960 -0.012 0.000 0.231 81 G HA3 0.178 4.131 3.960 -0.012 0.000 0.231 81 G C 0.620 175.455 174.900 -0.108 0.000 1.338 81 G CA 0.437 45.488 45.100 -0.081 0.000 0.883 81 G HN 1.871 nan 8.290 nan 0.000 0.570 82 G N -0.725 108.036 108.800 -0.064 0.000 2.611 82 G HA2 -0.055 3.898 3.960 -0.012 0.000 0.301 82 G HA3 -0.055 3.898 3.960 -0.012 0.000 0.301 82 G C -0.340 174.562 174.900 0.004 0.000 1.233 82 G CA 1.724 46.806 45.100 -0.030 0.000 0.993 82 G HN 1.596 nan 8.290 nan 0.000 0.553 83 P HA 0.264 nan 4.420 nan 0.000 0.255 83 P C 0.679 177.954 177.300 -0.043 0.000 1.248 83 P CA 0.162 63.265 63.100 0.004 0.000 0.807 83 P CB 0.052 31.776 31.700 0.041 0.000 1.150 84 L N 0.709 121.871 121.223 -0.101 0.000 2.371 84 L HA 0.326 4.659 4.340 -0.012 0.000 0.272 84 L C 0.360 177.247 176.870 0.028 0.000 1.124 84 L CA -0.068 54.725 54.840 -0.078 0.000 0.816 84 L CB 0.399 42.323 42.059 -0.225 0.000 1.129 84 L HN -0.217 nan 8.230 nan 0.000 0.448 85 D N 2.778 123.244 120.400 0.111 0.000 2.440 85 D HA 0.539 5.172 4.640 -0.012 0.000 0.239 85 D C 0.348 176.708 176.300 0.100 0.000 1.084 85 D CA 0.326 54.372 54.000 0.077 0.000 0.843 85 D CB 1.949 42.781 40.800 0.054 0.000 1.097 85 D HN 0.778 nan 8.370 nan 0.000 0.531 86 G N 1.954 110.781 108.800 0.045 0.000 2.566 86 G HA2 -0.140 3.813 3.960 -0.012 0.000 0.599 86 G HA3 -0.140 3.813 3.960 -0.012 0.000 0.599 86 G C -0.582 174.331 174.900 0.022 0.000 1.292 86 G CA -0.956 44.130 45.100 -0.022 0.000 0.922 86 G HN 0.362 nan 8.290 nan 0.000 0.514 87 T N 0.756 115.253 114.554 -0.096 0.000 2.795 87 T HA 0.627 4.970 4.350 -0.012 0.000 0.282 87 T C -1.029 173.557 174.700 -0.190 0.000 0.980 87 T CA 0.028 62.087 62.100 -0.069 0.000 1.012 87 T CB 1.197 69.997 68.868 -0.113 0.000 0.936 87 T HN 0.490 nan 8.240 nan 0.000 0.457 88 Y N 1.659 121.858 120.300 -0.169 0.000 2.341 88 Y HA 0.468 5.010 4.550 -0.013 0.000 0.338 88 Y C 0.829 176.631 175.900 -0.164 0.000 0.965 88 Y CA -1.100 56.896 58.100 -0.174 0.000 1.108 88 Y CB 1.247 39.643 38.460 -0.107 0.000 1.180 88 Y HN 0.357 nan 8.280 nan 0.000 0.458 89 R N 2.625 122.947 120.500 -0.298 0.000 2.349 89 R HA 0.377 4.710 4.340 -0.012 0.000 0.299 89 R C -0.958 175.285 176.300 -0.096 0.000 1.027 89 R CA -1.117 54.811 56.100 -0.287 0.000 0.958 89 R CB 1.192 31.096 30.300 -0.659 0.000 1.047 89 R HN 0.544 nan 8.270 nan 0.000 0.468 90 L N 4.324 125.517 121.223 -0.051 0.000 2.410 90 L HA 0.116 4.449 4.340 -0.012 0.000 0.273 90 L C 0.529 177.334 176.870 -0.108 0.000 1.144 90 L CA 0.786 55.432 54.840 -0.324 0.000 0.863 90 L CB 0.553 42.275 42.059 -0.563 0.000 1.140 90 L HN 0.795 nan 8.230 nan 0.000 0.463 91 I N 2.514 123.084 120.570 -0.000 0.000 3.883 91 I HA 0.188 4.351 4.170 -0.012 0.000 0.305 91 I C -0.346 175.868 176.117 0.162 0.000 1.247 91 I CA 0.064 61.458 61.300 0.157 0.000 1.350 91 I CB 0.283 38.408 38.000 0.210 0.000 1.194 91 I HN 0.906 nan 8.210 nan 0.000 0.441 92 Q N 0.500 120.369 119.800 0.115 0.000 2.702 92 Q HA 0.378 4.712 4.340 -0.012 0.000 0.289 92 Q C -1.324 174.796 176.000 0.201 0.000 0.923 92 Q CA -0.792 55.124 55.803 0.189 0.000 0.787 92 Q CB 1.308 30.092 28.738 0.076 0.000 1.476 92 Q HN 0.146 nan 8.270 nan 0.000 0.402 93 F N -0.909 119.138 119.950 0.161 0.000 2.601 93 F HA 0.901 5.426 4.527 -0.004 0.000 0.309 93 F C -1.126 174.645 175.800 -0.048 0.000 1.089 93 F CA -0.570 57.421 58.000 -0.015 0.000 0.940 93 F CB 1.845 40.806 39.000 -0.063 0.000 1.273 93 F HN 0.873 nan 8.300 nan 0.000 0.450 94 H N 0.112 119.231 119.070 0.082 0.000 2.943 94 H HA 0.688 5.240 4.556 -0.006 0.000 0.323 94 H C -2.155 172.961 175.328 -0.353 0.000 1.296 94 H CA -1.198 54.744 56.048 -0.175 0.000 1.155 94 H CB 2.001 31.673 29.762 -0.150 0.000 1.882 94 H HN 0.660 nan 8.280 nan 0.000 0.553 95 F N -0.380 119.491 119.950 -0.133 0.000 2.620 95 F HA 0.458 4.974 4.527 -0.019 0.000 0.320 95 F C 0.026 175.839 175.800 0.023 0.000 1.069 95 F CA -0.681 57.327 58.000 0.014 0.000 0.953 95 F CB 2.052 41.115 39.000 0.105 0.000 1.322 95 F HN 0.415 nan 8.300 nan 0.000 0.479 96 H N 0.492 119.878 119.070 0.526 0.000 2.689 96 H HA 0.307 4.859 4.556 -0.006 0.000 0.346 96 H C -1.541 174.095 175.328 0.512 0.000 1.037 96 H CA -0.886 55.352 56.048 0.317 0.000 1.234 96 H CB 1.891 31.797 29.762 0.240 0.000 1.572 96 H HN 0.812 nan 8.280 nan 0.000 0.524 97 W N 2.012 123.552 121.300 0.401 0.000 3.032 97 W HA 0.719 5.360 4.660 -0.031 0.000 0.341 97 W C -0.595 176.145 176.519 0.368 0.000 1.202 97 W CA -1.338 56.217 57.345 0.350 0.000 1.132 97 W CB 0.574 30.269 29.460 0.392 0.000 1.465 97 W HN 0.647 nan 8.180 nan 0.000 0.576 98 G N -0.216 108.865 108.800 0.469 0.000 2.705 98 G HA2 0.422 4.375 3.960 -0.012 0.000 0.299 98 G HA3 0.422 4.375 3.960 -0.012 0.000 0.299 98 G C 0.171 175.307 174.900 0.394 0.000 1.315 98 G CA -0.445 44.898 45.100 0.406 0.000 1.045 98 G HN 0.869 nan 8.290 nan 0.000 0.517 99 S N -1.517 114.371 115.700 0.314 0.000 2.524 99 S HA 0.322 4.785 4.470 -0.012 0.000 0.216 99 S C 0.559 175.272 174.600 0.188 0.000 0.987 99 S CA -0.033 58.315 58.200 0.248 0.000 0.909 99 S CB -0.274 63.049 63.200 0.206 0.000 0.781 99 S HN 0.304 nan 8.310 nan 0.000 0.521 100 L N 0.775 122.103 121.223 0.175 0.000 2.393 100 L HA 0.490 4.823 4.340 -0.012 0.000 0.260 100 L C -0.184 176.744 176.870 0.096 0.000 1.002 100 L CA -0.922 53.987 54.840 0.115 0.000 0.818 100 L CB 1.673 43.789 42.059 0.095 0.000 1.369 100 L HN -0.195 nan 8.230 nan 0.000 0.412 101 D N 1.469 121.906 120.400 0.061 0.000 2.265 101 D HA -0.105 4.528 4.640 -0.012 0.000 0.208 101 D C 1.717 178.025 176.300 0.013 0.000 0.977 101 D CA 1.429 55.454 54.000 0.041 0.000 0.871 101 D CB 0.093 40.904 40.800 0.020 0.000 0.925 101 D HN 0.806 nan 8.370 nan 0.000 0.485 102 G N -0.322 108.478 108.800 -0.000 0.000 3.088 102 G HA2 0.026 3.979 3.960 -0.012 0.000 0.212 102 G HA3 0.026 3.979 3.960 -0.012 0.000 0.212 102 G C 0.304 175.156 174.900 -0.079 0.000 1.173 102 G CA -0.128 44.945 45.100 -0.046 0.000 0.779 102 G HN 0.349 nan 8.290 nan 0.000 0.540 103 Q N -3.044 116.716 119.800 -0.067 0.000 2.482 103 Q HA 0.617 4.950 4.340 -0.012 0.000 0.286 103 Q C 0.066 175.934 176.000 -0.219 0.000 1.007 103 Q CA -0.528 55.147 55.803 -0.214 0.000 0.801 103 Q CB 1.618 30.291 28.738 -0.107 0.000 1.455 103 Q HN 0.333 nan 8.270 nan 0.000 0.398 104 G N 0.714 109.140 108.800 -0.623 0.000 3.505 104 G HA2 -0.153 3.800 3.960 -0.012 0.000 0.210 104 G HA3 -0.153 3.800 3.960 -0.012 0.000 0.210 104 G C 0.044 174.791 174.900 -0.256 0.000 1.047 104 G CA 0.085 44.978 45.100 -0.344 0.000 0.884 104 G HN 1.116 nan 8.290 nan 0.000 0.434 105 S N 0.646 116.264 115.700 -0.137 0.000 2.593 105 S HA 0.564 5.028 4.470 -0.012 0.000 0.269 105 S C 0.841 175.445 174.600 0.006 0.000 1.334 105 S CA 0.662 58.938 58.200 0.125 0.000 1.015 105 S CB 1.973 65.411 63.200 0.397 0.000 0.912 105 S HN 0.407 nan 8.310 nan 0.000 0.541 106 E N 0.688 120.990 120.200 0.171 0.000 2.079 106 E HA 0.035 4.378 4.350 -0.012 0.000 0.191 106 E C -0.096 176.522 176.600 0.030 0.000 0.961 106 E CA 0.487 56.950 56.400 0.106 0.000 0.823 106 E CB -0.160 29.558 29.700 0.030 0.000 0.789 106 E HN 0.771 nan 8.360 nan 0.000 0.459 107 H N 0.729 119.903 119.070 0.174 0.000 2.629 107 H HA 0.155 4.704 4.556 -0.012 0.000 0.357 107 H C 0.020 175.504 175.328 0.261 0.000 1.121 107 H CA 0.405 56.558 56.048 0.176 0.000 1.406 107 H CB 1.032 30.925 29.762 0.219 0.000 1.456 107 H HN 0.015 nan 8.280 nan 0.000 0.579 108 T N -0.775 113.897 114.554 0.197 0.000 2.916 108 T HA 0.608 4.951 4.350 -0.012 0.000 0.292 108 T C -0.879 173.794 174.700 -0.045 0.000 1.055 108 T CA -1.012 61.109 62.100 0.034 0.000 1.009 108 T CB 1.261 70.106 68.868 -0.038 0.000 1.118 108 T HN 0.267 nan 8.240 nan 0.000 0.497 109 V N 2.396 122.238 119.914 -0.119 0.000 2.350 109 V HA 0.366 4.479 4.120 -0.012 0.000 0.285 109 V C -0.403 175.617 176.094 -0.123 0.000 1.014 109 V CA -0.598 61.602 62.300 -0.166 0.000 0.831 109 V CB 0.790 32.545 31.823 -0.112 0.000 1.000 109 V HN 1.119 nan 8.190 nan 0.000 0.433 110 D N 4.617 124.940 120.400 -0.128 0.000 2.751 110 D HA -0.179 4.454 4.640 -0.012 0.000 0.233 110 D C 1.081 177.340 176.300 -0.069 0.000 1.149 110 D CA 1.023 54.979 54.000 -0.073 0.000 0.682 110 D CB -0.440 40.342 40.800 -0.031 0.000 1.068 110 D HN 0.839 nan 8.370 nan 0.000 0.429 111 K N -2.643 117.707 120.400 -0.083 0.000 3.587 111 K HA -0.245 4.068 4.320 -0.012 0.000 0.294 111 K C 0.578 177.116 176.600 -0.103 0.000 1.279 111 K CA 1.312 57.553 56.287 -0.077 0.000 1.004 111 K CB -1.311 31.154 32.500 -0.058 0.000 1.276 111 K HN 0.549 nan 8.250 nan 0.000 0.459 112 K N 2.533 122.853 120.400 -0.134 0.000 2.379 112 K HA 0.109 4.422 4.320 -0.012 0.000 0.284 112 K C -0.356 176.096 176.600 -0.248 0.000 1.044 112 K CA 0.259 56.418 56.287 -0.213 0.000 0.974 112 K CB 0.493 32.829 32.500 -0.274 0.000 0.962 112 K HN -0.003 nan 8.250 nan 0.000 0.474 113 K N 3.298 123.536 120.400 -0.270 0.000 2.138 113 K HA 0.226 4.539 4.320 -0.012 0.000 0.263 113 K C -0.963 175.456 176.600 -0.302 0.000 0.965 113 K CA -0.677 55.473 56.287 -0.227 0.000 0.868 113 K CB 0.997 33.346 32.500 -0.252 0.000 1.083 113 K HN 0.379 nan 8.250 nan 0.000 0.443 114 Y N -0.313 119.899 120.300 -0.147 0.000 2.568 114 Y HA 0.241 4.784 4.550 -0.013 0.000 0.327 114 Y C 1.287 177.185 175.900 -0.003 0.000 1.163 114 Y CA -0.377 57.692 58.100 -0.052 0.000 1.219 114 Y CB 1.301 39.780 38.460 0.032 0.000 1.308 114 Y HN 0.744 nan 8.280 nan 0.000 0.503 115 A N 0.839 123.788 122.820 0.215 0.000 2.019 115 A HA 0.336 4.649 4.320 -0.012 0.000 0.219 115 A C 0.786 178.522 177.584 0.253 0.000 1.164 115 A CA 1.755 53.892 52.037 0.168 0.000 0.644 115 A CB -0.554 18.527 19.000 0.134 0.000 0.805 115 A HN 0.795 nan 8.150 nan 0.000 0.449 116 A N -1.919 121.102 122.820 0.335 0.000 2.540 116 A HA 0.664 4.977 4.320 -0.012 0.000 0.291 116 A C -1.063 176.786 177.584 0.442 0.000 1.083 116 A CA -0.172 52.126 52.037 0.435 0.000 0.650 116 A CB 0.635 19.949 19.000 0.524 0.000 1.292 116 A HN 0.221 nan 8.150 nan 0.000 0.435 117 E N -0.112 120.358 120.200 0.450 0.000 2.291 117 E HA 0.491 4.834 4.350 -0.012 0.000 0.276 117 E C -2.037 174.663 176.600 0.167 0.000 0.896 117 E CA -0.634 55.938 56.400 0.286 0.000 0.774 117 E CB 1.736 31.571 29.700 0.225 0.000 1.227 117 E HN 0.781 nan 8.360 nan 0.000 0.413 118 L N 4.709 125.975 121.223 0.071 0.000 2.292 118 L HA 0.414 4.747 4.340 -0.012 0.000 0.284 118 L C -1.420 175.398 176.870 -0.086 0.000 1.065 118 L CA -0.019 54.678 54.840 -0.237 0.000 0.806 118 L CB 0.861 42.768 42.059 -0.254 0.000 1.175 118 L HN 0.623 nan 8.230 nan 0.000 0.431 119 H N 5.771 124.674 119.070 -0.277 0.000 2.587 119 H HA 0.437 4.985 4.556 -0.012 0.000 0.325 119 H C -0.991 174.205 175.328 -0.220 0.000 1.012 119 H CA -0.846 55.088 56.048 -0.189 0.000 1.213 119 H CB 1.340 30.962 29.762 -0.232 0.000 1.431 119 H HN 0.507 nan 8.280 nan 0.000 0.492 120 L N 4.857 126.114 121.223 0.057 0.000 2.264 120 L HA 0.247 4.580 4.340 -0.012 0.000 0.287 120 L C -0.361 176.511 176.870 0.002 0.000 1.039 120 L CA -0.774 54.087 54.840 0.036 0.000 0.829 120 L CB 0.958 43.099 42.059 0.137 0.000 1.211 120 L HN 0.359 nan 8.230 nan 0.000 0.427 121 V N 2.658 122.543 119.914 -0.048 0.000 2.461 121 V HA 0.259 4.372 4.120 -0.012 0.000 0.275 121 V C -0.327 175.707 176.094 -0.101 0.000 1.047 121 V CA -0.479 61.844 62.300 0.038 0.000 0.955 121 V CB 0.550 32.491 31.823 0.197 0.000 0.988 121 V HN 0.602 nan 8.190 nan 0.000 0.471 122 H N 3.369 122.545 119.070 0.177 0.000 2.690 122 H HA 0.649 5.199 4.556 -0.009 0.000 0.368 122 H C -0.721 174.866 175.328 0.432 0.000 1.150 122 H CA -0.697 55.490 56.048 0.232 0.000 1.174 122 H CB 1.621 31.464 29.762 0.135 0.000 1.684 122 H HN 0.800 nan 8.280 nan 0.000 0.538 123 W N 1.281 122.826 121.300 0.409 0.000 2.736 123 W HA 0.430 5.083 4.660 -0.012 0.000 0.335 123 W C -0.760 175.772 176.519 0.022 0.000 1.059 123 W CA -0.914 56.601 57.345 0.282 0.000 1.226 123 W CB 0.981 30.611 29.460 0.283 0.000 1.416 123 W HN 0.456 nan 8.180 nan 0.000 0.505 124 N N 3.308 121.954 118.700 -0.091 0.000 2.438 124 N HA -0.012 4.721 4.740 -0.012 0.000 0.267 124 N C 0.671 176.053 175.510 -0.213 0.000 1.222 124 N CA 0.626 53.263 53.050 -0.688 0.000 0.930 124 N CB 0.878 39.040 38.487 -0.542 0.000 1.083 124 N HN 0.536 nan 8.380 nan 0.000 0.476 128 Y N 1.917 122.274 120.300 0.095 0.000 2.468 128 Y HA 0.341 4.884 4.550 -0.012 0.000 0.268 128 Y C 1.812 177.783 175.900 0.118 0.000 1.177 128 Y CA 0.504 58.659 58.100 0.092 0.000 1.265 128 Y CB 0.855 39.352 38.460 0.061 0.000 1.103 128 Y HN 0.469 nan 8.280 nan 0.000 0.522 129 G N 0.822 109.807 108.800 0.308 0.000 3.548 129 G HA2 -0.378 3.575 3.960 -0.012 0.000 0.224 129 G HA3 -0.378 3.575 3.960 -0.012 0.000 0.224 129 G C 0.006 175.014 174.900 0.180 0.000 1.351 129 G CA 0.841 46.085 45.100 0.240 0.000 0.905 129 G HN 0.516 nan 8.290 nan 0.000 0.561 130 D N -1.974 118.344 120.400 -0.136 0.000 2.596 130 D HA 0.591 5.224 4.640 -0.012 0.000 0.262 130 D C 0.605 176.353 176.300 -0.921 0.000 1.210 130 D CA -0.302 53.293 54.000 -0.675 0.000 0.873 130 D CB 0.063 40.691 40.800 -0.288 0.000 1.408 130 D HN 0.244 nan 8.370 nan 0.000 0.441 131 F N 0.914 120.074 119.950 -1.317 0.000 2.095 131 F HA 0.038 4.560 4.527 -0.008 0.000 0.298 131 F C 2.246 177.809 175.800 -0.395 0.000 1.104 131 F CA 2.547 60.004 58.000 -0.905 0.000 1.232 131 F CB -0.503 38.077 39.000 -0.699 0.000 0.987 131 F HN 0.541 nan 8.300 nan 0.000 0.475 132 G N 0.286 108.966 108.800 -0.200 0.000 2.442 132 G HA2 -0.257 3.696 3.960 -0.012 0.000 0.219 132 G HA3 -0.257 3.696 3.960 -0.012 0.000 0.219 132 G C 1.769 176.536 174.900 -0.221 0.000 1.141 132 G CA 0.864 45.865 45.100 -0.165 0.000 0.763 132 G HN 0.218 nan 8.290 nan 0.000 0.554 133 K N 0.769 121.043 120.400 -0.211 0.000 2.116 133 K HA 0.192 4.505 4.320 -0.012 0.000 0.203 133 K C 2.891 179.328 176.600 -0.271 0.000 1.052 133 K CA 0.965 57.148 56.287 -0.173 0.000 0.952 133 K CB -0.758 31.707 32.500 -0.059 0.000 0.729 133 K HN 0.244 nan 8.250 nan 0.000 0.446 134 A N 1.736 124.398 122.820 -0.263 0.000 1.940 134 A HA -0.136 4.177 4.320 -0.012 0.000 0.219 134 A C 2.102 179.466 177.584 -0.366 0.000 1.176 134 A CA 1.950 53.836 52.037 -0.252 0.000 0.631 134 A CB -0.845 18.126 19.000 -0.049 0.000 0.814 134 A HN 0.169 nan 8.150 nan 0.000 0.446 135 V N -2.927 116.709 119.914 -0.463 0.000 3.590 135 V HA 0.026 4.139 4.120 -0.012 0.000 0.272 135 V C 0.974 176.915 176.094 -0.255 0.000 1.233 135 V CA 1.460 63.530 62.300 -0.383 0.000 1.182 135 V CB -1.002 30.553 31.823 -0.445 0.000 0.901 135 V HN 0.613 nan 8.190 nan 0.000 0.485 136 Q N -0.417 119.220 119.800 -0.271 0.000 2.149 136 Q HA 0.316 4.649 4.340 -0.012 0.000 0.221 136 Q C -0.186 175.666 176.000 -0.246 0.000 0.807 136 Q CA -0.125 55.549 55.803 -0.214 0.000 1.000 136 Q CB 0.824 29.449 28.738 -0.188 0.000 1.157 136 Q HN 0.629 nan 8.270 nan 0.000 0.487 137 Q N 0.546 120.151 119.800 -0.324 0.000 2.345 137 Q HA 0.246 4.579 4.340 -0.012 0.000 0.268 137 Q C -2.008 173.896 176.000 -0.160 0.000 1.054 137 Q CA -2.091 53.515 55.803 -0.329 0.000 0.835 137 Q CB 1.578 29.869 28.738 -0.745 0.000 1.339 137 Q HN -0.082 nan 8.270 nan 0.000 0.447 138 P HA -0.123 nan 4.420 nan 0.000 0.225 138 P C 0.021 177.336 177.300 0.026 0.000 1.148 138 P CA 1.228 64.320 63.100 -0.014 0.000 0.779 138 P CB 0.429 32.134 31.700 0.008 0.000 0.780 139 D N -1.658 118.782 120.400 0.067 0.000 2.720 139 D HA 0.144 4.777 4.640 -0.012 0.000 0.285 139 D C 1.517 177.978 176.300 0.269 0.000 1.359 139 D CA -0.491 53.610 54.000 0.169 0.000 0.818 139 D CB -0.888 40.038 40.800 0.210 0.000 1.108 139 D HN -0.004 nan 8.370 nan 0.000 0.474 140 G N 0.240 109.111 108.800 0.118 0.000 2.430 140 G HA2 0.150 4.103 3.960 -0.012 0.000 0.216 140 G HA3 0.150 4.103 3.960 -0.012 0.000 0.216 140 G C 0.623 175.676 174.900 0.255 0.000 1.146 140 G CA 0.357 45.530 45.100 0.121 0.000 0.793 140 G HN 0.289 nan 8.290 nan 0.000 0.537 141 L N -0.607 120.747 121.223 0.218 0.000 2.333 141 L HA 0.766 5.099 4.340 -0.012 0.000 0.263 141 L C -0.703 176.216 176.870 0.082 0.000 1.014 141 L CA -1.203 53.782 54.840 0.241 0.000 0.820 141 L CB 2.529 44.630 42.059 0.070 0.000 1.352 141 L HN -0.010 nan 8.230 nan 0.000 0.421 142 A N 1.647 124.458 122.820 -0.015 0.000 2.446 142 A HA 0.720 5.033 4.320 -0.012 0.000 0.282 142 A C -1.164 176.274 177.584 -0.244 0.000 1.102 142 A CA -0.415 51.402 52.037 -0.365 0.000 0.737 142 A CB 1.401 19.901 19.000 -0.832 0.000 1.212 142 A HN 0.323 nan 8.150 nan 0.000 0.434 143 V N 3.066 122.677 119.914 -0.503 0.000 2.398 143 V HA 0.425 4.538 4.120 -0.012 0.000 0.286 143 V C -0.434 175.473 176.094 -0.311 0.000 1.026 143 V CA -0.581 61.434 62.300 -0.475 0.000 0.868 143 V CB 1.453 32.608 31.823 -1.114 0.000 0.982 143 V HN 0.791 nan 8.190 nan 0.000 0.443 144 L N 5.085 126.276 121.223 -0.054 0.000 2.255 144 L HA 0.750 5.083 4.340 -0.012 0.000 0.289 144 L C 0.605 177.535 176.870 0.100 0.000 1.046 144 L CA 0.314 55.152 54.840 -0.003 0.000 0.816 144 L CB 0.660 42.731 42.059 0.019 0.000 1.197 144 L HN 0.726 nan 8.230 nan 0.000 0.427 145 G N 6.354 115.246 108.800 0.153 0.000 2.332 145 G HA2 0.605 4.558 3.960 -0.012 0.000 0.310 145 G HA3 0.605 4.558 3.960 -0.012 0.000 0.310 145 G C -0.779 174.065 174.900 -0.094 0.000 1.123 145 G CA -0.410 44.796 45.100 0.176 0.000 0.873 145 G HN 0.591 nan 8.290 nan 0.000 0.460 146 I N 1.631 122.134 120.570 -0.111 0.000 2.466 146 I HA 0.317 4.480 4.170 -0.012 0.000 0.289 146 I C -0.792 175.223 176.117 -0.170 0.000 1.026 146 I CA -0.674 60.530 61.300 -0.159 0.000 1.078 146 I CB 2.053 40.036 38.000 -0.029 0.000 1.249 146 I HN 0.250 nan 8.210 nan 0.000 0.429 147 F N 5.890 125.816 119.950 -0.039 0.000 2.389 147 F HA 0.425 4.945 4.527 -0.012 0.000 0.337 147 F C -0.080 175.695 175.800 -0.043 0.000 1.112 147 F CA -0.429 57.473 58.000 -0.163 0.000 1.192 147 F CB 0.662 39.193 39.000 -0.781 0.000 1.185 147 F HN 0.148 nan 8.300 nan 0.000 0.552 148 L N 3.195 124.596 121.223 0.297 0.000 2.333 148 L HA 0.446 4.779 4.340 -0.012 0.000 0.280 148 L C -0.479 176.574 176.870 0.305 0.000 1.004 148 L CA -0.706 54.293 54.840 0.266 0.000 0.820 148 L CB 1.757 43.982 42.059 0.277 0.000 1.247 148 L HN 0.580 nan 8.230 nan 0.000 0.416 149 K N 2.212 122.764 120.400 0.254 0.000 2.318 149 K HA 0.779 5.092 4.320 -0.012 0.000 0.249 149 K C -1.049 175.621 176.600 0.116 0.000 0.942 149 K CA -0.914 55.515 56.287 0.236 0.000 0.808 149 K CB 2.078 34.743 32.500 0.275 0.000 1.189 149 K HN 0.155 nan 8.250 nan 0.000 0.428 150 V N 1.968 121.924 119.914 0.071 0.000 2.614 150 V HA 0.438 4.551 4.120 -0.012 0.000 0.291 150 V C 0.767 176.875 176.094 0.023 0.000 1.049 150 V CA 1.036 63.350 62.300 0.024 0.000 1.038 150 V CB 0.455 32.281 31.823 0.006 0.000 0.980 150 V HN 1.129 nan 8.190 nan 0.000 0.481 151 G N 3.489 112.296 108.800 0.011 0.000 2.649 151 G HA2 0.158 4.111 3.960 -0.012 0.000 0.078 151 G HA3 0.158 4.111 3.960 -0.012 0.000 0.078 151 G C -0.320 174.583 174.900 0.004 0.000 1.110 151 G CA -0.058 45.049 45.100 0.012 0.000 1.269 151 G HN 0.593 nan 8.290 nan 0.000 0.581 152 S N 0.746 116.452 115.700 0.010 0.000 2.585 152 S HA 0.596 5.059 4.470 -0.012 0.000 0.273 152 S C 0.683 175.286 174.600 0.005 0.000 1.339 152 S CA 0.269 58.474 58.200 0.007 0.000 1.028 152 S CB 1.263 64.471 63.200 0.013 0.000 0.906 152 S HN 1.332 nan 8.310 nan 0.000 0.528 153 A N 1.773 124.594 122.820 0.001 0.000 2.425 153 A HA 0.419 4.732 4.320 -0.012 0.000 0.249 153 A C 0.144 177.739 177.584 0.018 0.000 1.084 153 A CA -0.247 51.789 52.037 -0.001 0.000 0.781 153 A CB 0.051 19.048 19.000 -0.005 0.000 1.019 153 A HN 0.585 nan 8.150 nan 0.000 0.490 154 K N 3.082 123.499 120.400 0.027 0.000 2.268 154 K HA 0.437 4.750 4.320 -0.012 0.000 0.276 154 K C -2.248 174.395 176.600 0.073 0.000 1.080 154 K CA -2.103 54.218 56.287 0.057 0.000 0.910 154 K CB 1.025 33.573 32.500 0.081 0.000 1.163 154 K HN 0.297 nan 8.250 nan 0.000 0.465 155 P HA -0.139 nan 4.420 nan 0.000 0.215 155 P C 0.871 178.242 177.300 0.119 0.000 1.157 155 P CA 1.312 64.457 63.100 0.075 0.000 0.874 155 P CB 0.212 31.945 31.700 0.054 0.000 0.790 156 G N -0.929 107.949 108.800 0.131 0.000 2.586 156 G HA2 -0.185 3.768 3.960 -0.012 0.000 0.215 156 G HA3 -0.185 3.768 3.960 -0.012 0.000 0.215 156 G C 1.271 176.391 174.900 0.367 0.000 1.128 156 G CA 0.201 45.416 45.100 0.191 0.000 0.774 156 G HN 0.238 nan 8.290 nan 0.000 0.543 157 L N -0.548 120.852 121.223 0.294 0.000 2.513 157 L HA 0.323 4.656 4.340 -0.012 0.000 0.222 157 L C 2.471 179.491 176.870 0.251 0.000 1.096 157 L CA 0.844 55.883 54.840 0.331 0.000 0.857 157 L CB 0.108 42.303 42.059 0.228 0.000 1.026 157 L HN 0.148 nan 8.230 nan 0.000 0.469 158 Q N 0.439 120.355 119.800 0.192 0.000 2.096 158 Q HA -0.245 4.088 4.340 -0.012 0.000 0.204 158 Q C 2.065 178.158 176.000 0.154 0.000 0.982 158 Q CA 1.980 57.861 55.803 0.131 0.000 0.850 158 Q CB -0.082 28.713 28.738 0.096 0.000 0.901 158 Q HN 0.463 nan 8.270 nan 0.000 0.422 159 K N -1.098 119.449 120.400 0.245 0.000 2.147 159 K HA -0.090 4.223 4.320 -0.012 0.000 0.205 159 K C 1.939 178.712 176.600 0.288 0.000 1.049 159 K CA 1.297 57.743 56.287 0.265 0.000 0.936 159 K CB -0.026 32.676 32.500 0.337 0.000 0.722 159 K HN 0.071 nan 8.250 nan 0.000 0.446 160 V N 0.660 120.708 119.914 0.222 0.000 2.379 160 V HA -0.191 3.922 4.120 -0.012 0.000 0.245 160 V C 2.185 178.198 176.094 -0.134 0.000 1.044 160 V CA 1.326 63.606 62.300 -0.033 0.000 1.036 160 V CB -0.196 31.652 31.823 0.042 0.000 0.664 160 V HN 0.066 nan 8.190 nan 0.000 0.453 161 V N 0.231 120.138 119.914 -0.010 0.000 2.343 161 V HA -0.246 3.867 4.120 -0.012 0.000 0.247 161 V C 2.221 178.268 176.094 -0.079 0.000 1.051 161 V CA 2.121 64.393 62.300 -0.047 0.000 1.036 161 V CB -0.660 31.157 31.823 -0.010 0.000 0.654 161 V HN 0.572 nan 8.190 nan 0.000 0.451 162 D N -0.523 119.862 120.400 -0.024 0.000 2.219 162 D HA -0.095 4.538 4.640 -0.012 0.000 0.205 162 D C 1.934 178.205 176.300 -0.047 0.000 0.970 162 D CA 1.050 55.038 54.000 -0.021 0.000 0.851 162 D CB 0.160 40.974 40.800 0.022 0.000 0.943 162 D HN 0.379 nan 8.370 nan 0.000 0.488 163 V N 0.821 120.691 119.914 -0.074 0.000 3.541 163 V HA -0.008 4.105 4.120 -0.012 0.000 0.267 163 V C 2.125 178.086 176.094 -0.221 0.000 1.213 163 V CA 0.298 62.532 62.300 -0.110 0.000 1.149 163 V CB -0.195 31.587 31.823 -0.070 0.000 0.822 163 V HN 0.130 nan 8.190 nan 0.000 0.462 164 L N -0.349 120.699 121.223 -0.291 0.000 2.187 164 L HA -0.179 4.154 4.340 -0.012 0.000 0.213 164 L C 2.280 179.020 176.870 -0.218 0.000 1.100 164 L CA 1.686 56.314 54.840 -0.353 0.000 0.765 164 L CB -0.743 41.079 42.059 -0.394 0.000 0.904 164 L HN 0.352 nan 8.230 nan 0.000 0.437 165 D N -0.000 120.312 120.400 -0.147 0.000 2.123 165 D HA -0.156 4.477 4.640 -0.012 0.000 0.196 165 D C 2.319 178.566 176.300 -0.089 0.000 0.992 165 D CA 1.879 55.820 54.000 -0.098 0.000 0.833 165 D CB -0.006 40.753 40.800 -0.069 0.000 0.954 165 D HN 0.402 nan 8.370 nan 0.000 0.455 166 S N 0.341 115.984 115.700 -0.095 0.000 2.522 166 S HA -0.061 4.402 4.470 -0.012 0.000 0.227 166 S C 1.674 176.220 174.600 -0.089 0.000 0.986 166 S CA 0.089 58.242 58.200 -0.078 0.000 0.929 166 S CB -0.457 62.704 63.200 -0.065 0.000 0.769 166 S HN 0.474 nan 8.310 nan 0.000 0.529 167 I N -2.020 118.476 120.570 -0.124 0.000 3.399 167 I HA 0.490 4.653 4.170 -0.012 0.000 0.345 167 I C 1.154 177.210 176.117 -0.101 0.000 1.512 167 I CA -0.738 60.491 61.300 -0.117 0.000 1.047 167 I CB 0.379 38.282 38.000 -0.161 0.000 1.552 167 I HN -0.046 nan 8.210 nan 0.000 0.494 168 K N 1.796 122.149 120.400 -0.080 0.000 2.063 168 K HA -0.079 4.234 4.320 -0.012 0.000 0.208 168 K C 0.784 177.367 176.600 -0.029 0.000 1.048 168 K CA 1.922 58.174 56.287 -0.057 0.000 0.928 168 K CB 0.041 32.515 32.500 -0.043 0.000 0.713 168 K HN 0.696 nan 8.250 nan 0.000 0.442 169 T N -1.404 113.137 114.554 -0.022 0.000 2.950 169 T HA 0.233 4.576 4.350 -0.012 0.000 0.288 169 T C -0.564 174.135 174.700 -0.002 0.000 1.035 169 T CA -1.098 61.001 62.100 -0.002 0.000 1.028 169 T CB 1.858 70.726 68.868 0.000 0.000 1.109 169 T HN 0.089 nan 8.240 nan 0.000 0.514 170 K N 0.177 120.586 120.400 0.016 0.000 2.484 170 K HA 0.302 4.615 4.320 -0.012 0.000 0.280 170 K C 1.369 177.958 176.600 -0.017 0.000 1.013 170 K CA 1.234 57.524 56.287 0.006 0.000 1.029 170 K CB -0.644 31.868 32.500 0.019 0.000 0.902 170 K HN 1.112 nan 8.250 nan 0.000 0.481 171 G N 3.227 112.009 108.800 -0.029 0.000 2.234 171 G HA2 -0.245 3.708 3.960 -0.012 0.000 0.235 171 G HA3 -0.245 3.708 3.960 -0.012 0.000 0.235 171 G C -0.260 174.618 174.900 -0.036 0.000 0.997 171 G CA -0.002 45.077 45.100 -0.035 0.000 0.623 171 G HN 0.599 nan 8.290 nan 0.000 0.514 172 K N 1.237 121.614 120.400 -0.037 0.000 2.185 172 K HA 0.578 4.891 4.320 -0.012 0.000 0.271 172 K C 0.281 176.847 176.600 -0.056 0.000 1.013 172 K CA 0.532 56.793 56.287 -0.044 0.000 0.943 172 K CB 1.269 33.741 32.500 -0.046 0.000 0.998 172 K HN 0.554 nan 8.250 nan 0.000 0.468 173 S N -0.156 115.510 115.700 -0.057 0.000 2.588 173 S HA 0.828 5.291 4.470 -0.012 0.000 0.275 173 S C -1.384 173.180 174.600 -0.060 0.000 1.130 173 S CA -1.079 57.081 58.200 -0.067 0.000 0.855 173 S CB 2.108 65.274 63.200 -0.056 0.000 1.116 173 S HN 0.669 nan 8.310 nan 0.000 0.472 174 A N 0.890 123.672 122.820 -0.063 0.000 2.549 174 A HA 0.703 5.016 4.320 -0.012 0.000 0.297 174 A C -1.398 176.189 177.584 0.005 0.000 1.061 174 A CA -0.830 51.188 52.037 -0.032 0.000 0.690 174 A CB 0.954 19.929 19.000 -0.042 0.000 1.287 174 A HN 0.787 nan 8.150 nan 0.000 0.402 175 D N 0.413 120.829 120.400 0.026 0.000 2.455 175 D HA 0.312 4.945 4.640 -0.012 0.000 0.241 175 D C -1.165 175.218 176.300 0.138 0.000 1.138 175 D CA 1.327 55.354 54.000 0.045 0.000 0.877 175 D CB 0.635 41.445 40.800 0.017 0.000 1.187 175 D HN 0.339 nan 8.370 nan 0.000 0.451 176 F N 1.792 121.683 119.950 -0.098 0.000 2.872 176 F HA 0.082 4.609 4.527 -0.000 0.000 0.363 176 F C -0.173 175.573 175.800 -0.089 0.000 1.357 176 F CA -0.509 57.426 58.000 -0.107 0.000 1.174 176 F CB 0.463 39.357 39.000 -0.175 0.000 1.860 176 F HN 0.097 nan 8.300 nan 0.000 0.615 177 T N -1.379 113.068 114.554 -0.177 0.000 2.927 177 T HA 0.381 4.724 4.350 -0.012 0.000 0.281 177 T C 0.339 174.933 174.700 -0.176 0.000 0.998 177 T CA -0.385 61.628 62.100 -0.144 0.000 1.019 177 T CB 1.327 70.151 68.868 -0.073 0.000 1.061 177 T HN 0.447 nan 8.240 nan 0.000 0.518 178 N N -1.208 117.441 118.700 -0.085 0.000 2.747 178 N HA -0.179 4.554 4.740 -0.012 0.000 0.249 178 N C -1.137 174.353 175.510 -0.033 0.000 1.107 178 N CA 0.481 53.502 53.050 -0.049 0.000 0.707 178 N CB -1.756 36.699 38.487 -0.054 0.000 1.054 178 N HN 0.633 nan 8.380 nan 0.000 0.555 179 F N 1.359 121.207 119.950 -0.171 0.000 2.410 179 F HA 0.392 4.917 4.527 -0.004 0.000 0.349 179 F C 0.095 175.971 175.800 0.128 0.000 1.117 179 F CA -1.348 56.598 58.000 -0.091 0.000 1.104 179 F CB 0.914 39.821 39.000 -0.156 0.000 1.122 179 F HN -0.038 nan 8.300 nan 0.000 0.483 180 D N 8.667 128.683 120.400 -0.640 0.000 2.396 180 D HA 0.274 4.907 4.640 -0.012 0.000 0.225 180 D C -1.652 174.301 176.300 -0.578 0.000 1.121 180 D CA -2.521 51.242 54.000 -0.395 0.000 0.853 180 D CB 1.435 42.094 40.800 -0.234 0.000 1.043 180 D HN 0.304 nan 8.370 nan 0.000 0.500 181 P HA -0.113 nan 4.420 nan 0.000 0.225 181 P C 0.993 178.318 177.300 0.042 0.000 1.148 181 P CA 0.488 63.586 63.100 -0.004 0.000 0.779 181 P CB 0.403 32.079 31.700 -0.040 0.000 0.780 182 R N -0.154 120.387 120.500 0.068 0.000 2.193 182 R HA -0.013 4.320 4.340 -0.012 0.000 0.229 182 R C 2.416 178.724 176.300 0.013 0.000 1.110 182 R CA 1.193 57.340 56.100 0.079 0.000 0.988 182 R CB -0.958 29.373 30.300 0.053 0.000 0.871 182 R HN 0.241 nan 8.270 nan 0.000 0.458 183 G N 0.172 108.950 108.800 -0.037 0.000 2.776 183 G HA2 -0.068 3.885 3.960 -0.012 0.000 0.209 183 G HA3 -0.068 3.885 3.960 -0.012 0.000 0.209 183 G C 1.067 176.003 174.900 0.060 0.000 1.145 183 G CA 0.099 45.196 45.100 -0.004 0.000 0.791 183 G HN 0.183 nan 8.290 nan 0.000 0.530 184 L N -0.167 121.095 121.223 0.065 0.000 2.766 184 L HA 0.398 4.731 4.340 -0.012 0.000 0.242 184 L C 0.491 177.394 176.870 0.055 0.000 1.136 184 L CA -0.201 54.694 54.840 0.090 0.000 0.933 184 L CB 0.220 42.318 42.059 0.065 0.000 1.241 184 L HN 0.041 nan 8.230 nan 0.000 0.522 185 L N 1.987 123.231 121.223 0.034 0.000 2.350 185 L HA 0.342 4.675 4.340 -0.012 0.000 0.275 185 L C -1.783 175.090 176.870 0.006 0.000 1.099 185 L CA -1.693 53.152 54.840 0.009 0.000 0.808 185 L CB 0.687 42.736 42.059 -0.018 0.000 1.149 185 L HN -0.136 nan 8.230 nan 0.000 0.442 186 P HA 0.061 nan 4.420 nan 0.000 0.279 186 P C 0.130 177.417 177.300 -0.022 0.000 1.282 186 P CA -0.447 62.650 63.100 -0.005 0.000 0.788 186 P CB 1.048 32.742 31.700 -0.010 0.000 1.139 187 E N -0.139 120.046 120.200 -0.025 0.000 2.047 187 E HA -0.074 4.269 4.350 -0.012 0.000 0.191 187 E C 0.650 177.220 176.600 -0.049 0.000 0.987 187 E CA 0.668 57.048 56.400 -0.033 0.000 0.799 187 E CB -0.039 29.643 29.700 -0.030 0.000 0.752 187 E HN 0.376 nan 8.360 nan 0.000 0.449 188 S N -0.729 114.932 115.700 -0.065 0.000 2.617 188 S HA 0.305 4.768 4.470 -0.012 0.000 0.283 188 S C 0.394 174.945 174.600 -0.082 0.000 1.189 188 S CA -0.687 57.462 58.200 -0.086 0.000 1.036 188 S CB 1.046 64.168 63.200 -0.130 0.000 1.014 188 S HN 0.307 nan 8.310 nan 0.000 0.522 189 L N 2.213 123.397 121.223 -0.066 0.000 2.910 189 L HA 0.328 4.661 4.340 -0.012 0.000 0.252 189 L C -0.269 176.631 176.870 0.050 0.000 1.195 189 L CA -0.283 54.543 54.840 -0.023 0.000 1.003 189 L CB 0.115 42.161 42.059 -0.021 0.000 1.328 189 L HN 0.530 nan 8.230 nan 0.000 0.540 190 D N 1.291 121.638 120.400 -0.090 0.000 2.443 190 D HA 0.199 4.832 4.640 -0.012 0.000 0.239 190 D C -0.431 175.788 176.300 -0.136 0.000 1.136 190 D CA 0.802 54.693 54.000 -0.183 0.000 0.879 190 D CB 0.733 41.199 40.800 -0.555 0.000 1.195 190 D HN 0.118 nan 8.370 nan 0.000 0.443 191 Y N -1.369 118.872 120.300 -0.097 0.000 2.689 191 Y HA 0.649 5.192 4.550 -0.011 0.000 0.333 191 Y C -1.459 174.436 175.900 -0.009 0.000 1.190 191 Y CA -1.449 56.593 58.100 -0.097 0.000 1.063 191 Y CB 1.145 39.598 38.460 -0.011 0.000 1.294 191 Y HN 0.224 nan 8.280 nan 0.000 0.466 192 W N 0.717 122.257 121.300 0.400 0.000 2.736 192 W HA 0.627 5.279 4.660 -0.013 0.000 0.335 192 W C -0.869 175.894 176.519 0.406 0.000 1.059 192 W CA -0.767 56.749 57.345 0.285 0.000 1.226 192 W CB 2.370 31.978 29.460 0.246 0.000 1.416 192 W HN 0.711 nan 8.180 nan 0.000 0.505 193 T N 2.766 117.668 114.554 0.580 0.000 2.909 193 T HA 0.694 5.037 4.350 -0.012 0.000 0.299 193 T C -1.735 173.234 174.700 0.448 0.000 1.073 193 T CA -0.195 62.183 62.100 0.464 0.000 0.999 193 T CB 1.440 70.537 68.868 0.381 0.000 1.098 193 T HN 0.318 nan 8.240 nan 0.000 0.477 194 Y N 1.822 122.259 120.300 0.228 0.000 2.604 194 Y HA 0.714 5.257 4.550 -0.012 0.000 0.331 194 Y C -3.292 172.736 175.900 0.214 0.000 1.158 194 Y CA -2.423 55.788 58.100 0.185 0.000 1.056 194 Y CB 0.571 39.127 38.460 0.160 0.000 1.330 194 Y HN 0.396 nan 8.280 nan 0.000 0.457 195 P HA 0.484 nan 4.420 nan 0.000 0.287 195 P C -0.431 176.897 177.300 0.047 0.000 1.281 195 P CA 0.483 63.587 63.100 0.006 0.000 0.781 195 P CB 1.894 33.646 31.700 0.087 0.000 0.903 196 G N 1.876 110.704 108.800 0.047 0.000 3.137 196 G HA2 0.687 4.640 3.960 -0.012 0.000 0.196 196 G HA3 0.687 4.640 3.960 -0.012 0.000 0.196 196 G C -0.879 174.179 174.900 0.263 0.000 1.135 196 G CA -0.325 44.931 45.100 0.260 0.000 0.803 196 G HN 0.666 nan 8.290 nan 0.000 0.619 197 S N -1.674 114.270 115.700 0.408 0.000 2.752 197 S HA 0.658 5.122 4.470 -0.012 0.000 0.284 197 S C -0.798 174.033 174.600 0.385 0.000 1.189 197 S CA -0.799 57.565 58.200 0.274 0.000 0.835 197 S CB 0.736 64.036 63.200 0.168 0.000 1.192 197 S HN 0.623 nan 8.310 nan 0.000 0.506 198 L N 1.611 122.954 121.223 0.201 0.000 2.461 198 L HA 0.279 4.612 4.340 -0.012 0.000 0.272 198 L C 1.790 178.789 176.870 0.215 0.000 1.197 198 L CA 0.106 55.070 54.840 0.207 0.000 0.836 198 L CB 0.659 42.750 42.059 0.054 0.000 1.105 198 L HN 1.102 nan 8.230 nan 0.000 0.477 199 T N -3.470 111.261 114.554 0.296 0.000 3.081 199 T HA 0.042 4.385 4.350 -0.012 0.000 0.250 199 T C 0.619 175.419 174.700 0.167 0.000 1.100 199 T CA 0.205 62.456 62.100 0.253 0.000 1.038 199 T CB -0.279 68.762 68.868 0.288 0.000 0.962 199 T HN 0.728 nan 8.240 nan 0.000 0.516 200 T N -0.868 113.627 114.554 -0.099 0.000 2.908 200 T HA 0.636 4.979 4.350 -0.012 0.000 0.290 200 T C -3.358 170.688 174.700 -1.091 0.000 1.034 200 T CA -2.534 59.139 62.100 -0.712 0.000 1.010 200 T CB 1.824 70.374 68.868 -0.530 0.000 1.068 200 T HN -0.228 nan 8.240 nan 0.000 0.481 201 P HA 0.127 nan 4.420 nan 0.000 0.266 201 P C -1.540 175.058 177.300 -1.169 0.000 1.193 201 P CA -1.097 60.838 63.100 -1.941 0.000 0.770 201 P CB 0.094 29.935 31.700 -3.100 0.000 0.836 202 P HA -0.009 nan 4.420 nan 0.000 0.239 202 P C 0.198 177.239 177.300 -0.432 0.000 1.184 202 P CA 0.475 63.178 63.100 -0.662 0.000 0.760 202 P CB -0.120 31.460 31.700 -0.199 0.000 0.884 203 L N -2.656 118.321 121.223 -0.410 0.000 3.717 203 L HA -0.198 4.135 4.340 -0.012 0.000 0.414 203 L C 0.337 177.169 176.870 -0.064 0.000 1.228 203 L CA 0.014 54.742 54.840 -0.187 0.000 0.918 203 L CB -2.331 39.638 42.059 -0.150 0.000 1.865 203 L HN 0.080 nan 8.230 nan 0.000 0.922 204 L N 0.804 121.986 121.223 -0.068 0.000 2.499 204 L HA 0.029 4.362 4.340 -0.012 0.000 0.273 204 L C 1.223 178.092 176.870 -0.002 0.000 1.195 204 L CA 0.375 55.193 54.840 -0.036 0.000 0.882 204 L CB 0.201 42.221 42.059 -0.066 0.000 1.133 204 L HN 0.189 nan 8.230 nan 0.000 0.483 205 E N 2.899 123.104 120.200 0.009 0.000 1.979 205 E HA 0.118 4.461 4.350 -0.012 0.000 0.285 205 E C -0.159 176.445 176.600 0.005 0.000 1.188 205 E CA -0.259 56.161 56.400 0.034 0.000 1.214 205 E CB 0.091 29.819 29.700 0.047 0.000 1.210 205 E HN 0.637 nan 8.360 nan 0.000 0.477 206 C N 0.731 120.021 119.300 -0.016 0.000 3.386 206 C HA 0.239 4.692 4.460 -0.012 0.000 0.279 206 C C 0.582 175.548 174.990 -0.041 0.000 1.508 206 C CA -0.593 58.401 59.018 -0.041 0.000 1.801 206 C CB -0.566 27.118 27.740 -0.092 0.000 2.798 206 C HN 0.260 nan 8.230 nan 0.000 0.605 207 V N 1.386 121.265 119.914 -0.058 0.000 2.483 207 V HA 0.450 4.563 4.120 -0.012 0.000 0.295 207 V C 0.109 176.080 176.094 -0.205 0.000 1.035 207 V CA 0.294 62.483 62.300 -0.186 0.000 0.896 207 V CB 1.729 33.326 31.823 -0.377 0.000 0.986 207 V HN 0.334 nan 8.190 nan 0.000 0.447 208 T N 4.254 118.644 114.554 -0.273 0.000 2.801 208 T HA 0.319 4.662 4.350 -0.012 0.000 0.306 208 T C -0.600 173.893 174.700 -0.345 0.000 1.020 208 T CA -0.099 61.859 62.100 -0.236 0.000 0.948 208 T CB 0.076 68.823 68.868 -0.202 0.000 0.962 208 T HN 0.569 nan 8.240 nan 0.000 0.465 209 W N 3.822 124.906 121.300 -0.361 0.000 2.287 209 W HA 0.523 5.173 4.660 -0.016 0.000 0.313 209 W C 0.103 176.515 176.519 -0.179 0.000 1.267 209 W CA -0.726 56.428 57.345 -0.318 0.000 1.201 209 W CB 0.500 29.667 29.460 -0.487 0.000 1.196 209 W HN 0.451 nan 8.180 nan 0.000 0.536 210 I N 5.025 125.661 120.570 0.109 0.000 2.495 210 I HA 0.169 4.332 4.170 -0.012 0.000 0.277 210 I C -0.752 175.452 176.117 0.146 0.000 1.045 210 I CA -0.841 60.493 61.300 0.057 0.000 1.135 210 I CB 0.650 38.504 38.000 -0.242 0.000 1.241 210 I HN -0.079 nan 8.210 nan 0.000 0.469 211 V N 6.830 126.906 119.914 0.271 0.000 2.383 211 V HA 0.341 4.454 4.120 -0.012 0.000 0.275 211 V C 0.435 176.693 176.094 0.274 0.000 1.036 211 V CA -0.542 61.875 62.300 0.195 0.000 0.889 211 V CB 1.554 33.480 31.823 0.173 0.000 0.985 211 V HN 0.491 nan 8.190 nan 0.000 0.459 212 L N 4.651 125.929 121.223 0.092 0.000 2.416 212 L HA 0.265 4.598 4.340 -0.012 0.000 0.272 212 L C 1.689 178.587 176.870 0.046 0.000 1.161 212 L CA -0.019 54.847 54.840 0.043 0.000 0.845 212 L CB 0.480 42.530 42.059 -0.015 0.000 1.119 212 L HN 0.706 nan 8.230 nan 0.000 0.464 213 K N 2.539 122.789 120.400 -0.250 0.000 2.025 213 K HA -0.107 4.206 4.320 -0.012 0.000 0.207 213 K C 0.696 177.252 176.600 -0.073 0.000 1.049 213 K CA 1.036 57.066 56.287 -0.427 0.000 0.933 213 K CB 0.198 32.107 32.500 -0.985 0.000 0.714 213 K HN 0.648 nan 8.250 nan 0.000 0.438 214 E N 1.834 121.969 120.200 -0.108 0.000 2.223 214 E HA 0.159 4.502 4.350 -0.012 0.000 0.282 214 E C -2.435 174.188 176.600 0.039 0.000 1.046 214 E CA -2.475 53.906 56.400 -0.032 0.000 0.857 214 E CB 1.140 30.795 29.700 -0.074 0.000 1.055 214 E HN 0.109 nan 8.360 nan 0.000 0.409 215 P HA 0.236 nan 4.420 nan 0.000 0.278 215 P C -0.680 176.671 177.300 0.084 0.000 1.258 215 P CA -0.401 62.750 63.100 0.084 0.000 0.811 215 P CB 0.660 32.402 31.700 0.070 0.000 1.063 216 I N -2.528 118.102 120.570 0.100 0.000 2.607 216 I HA 0.604 4.767 4.170 -0.012 0.000 0.305 216 I C -0.519 175.663 176.117 0.108 0.000 0.995 216 I CA -0.616 60.740 61.300 0.094 0.000 1.148 216 I CB 1.908 39.968 38.000 0.100 0.000 1.323 216 I HN 0.041 nan 8.210 nan 0.000 0.461 217 S N 4.013 119.763 115.700 0.084 0.000 2.541 217 S HA 0.700 5.163 4.470 -0.012 0.000 0.283 217 S C -0.214 174.417 174.600 0.051 0.000 1.196 217 S CA -0.672 57.572 58.200 0.072 0.000 1.062 217 S CB 1.714 64.946 63.200 0.054 0.000 1.009 217 S HN 0.664 nan 8.310 nan 0.000 0.502 218 V N 0.084 120.014 119.914 0.027 0.000 2.962 218 V HA 0.850 4.963 4.120 -0.012 0.000 0.313 218 V C 0.042 176.107 176.094 -0.047 0.000 1.099 218 V CA -1.165 61.121 62.300 -0.024 0.000 0.971 218 V CB 1.524 33.300 31.823 -0.079 0.000 1.028 218 V HN 0.870 nan 8.190 nan 0.000 0.430 219 S N 1.321 116.981 115.700 -0.067 0.000 2.614 219 S HA 0.298 4.761 4.470 -0.012 0.000 0.265 219 S C 1.376 175.918 174.600 -0.097 0.000 1.303 219 S CA 0.420 58.582 58.200 -0.064 0.000 1.000 219 S CB 1.291 64.460 63.200 -0.052 0.000 0.935 219 S HN 1.410 nan 8.310 nan 0.000 0.551 220 S N 0.732 116.390 115.700 -0.070 0.000 2.370 220 S HA -0.171 4.292 4.470 -0.012 0.000 0.226 220 S C 1.612 176.152 174.600 -0.101 0.000 1.033 220 S CA 1.838 59.995 58.200 -0.073 0.000 1.011 220 S CB -0.859 62.316 63.200 -0.042 0.000 0.852 220 S HN 0.796 nan 8.310 nan 0.000 0.457 221 E N 1.089 121.236 120.200 -0.089 0.000 2.077 221 E HA -0.137 4.206 4.350 -0.012 0.000 0.193 221 E C 2.395 178.906 176.600 -0.148 0.000 0.989 221 E CA 1.440 57.784 56.400 -0.093 0.000 0.800 221 E CB -0.255 29.406 29.700 -0.066 0.000 0.746 221 E HN 0.636 nan 8.360 nan 0.000 0.452 222 Q N -0.064 119.623 119.800 -0.189 0.000 2.050 222 Q HA -0.123 4.210 4.340 -0.012 0.000 0.202 222 Q C 2.299 177.965 176.000 -0.557 0.000 0.980 222 Q CA 1.614 57.239 55.803 -0.296 0.000 0.840 222 Q CB -0.100 28.477 28.738 -0.267 0.000 0.898 222 Q HN 0.195 nan 8.270 nan 0.000 0.424 223 V N 1.311 120.897 119.914 -0.547 0.000 2.407 223 V HA -0.251 3.862 4.120 -0.012 0.000 0.248 223 V C 2.241 178.089 176.094 -0.411 0.000 1.055 223 V CA 1.404 63.294 62.300 -0.684 0.000 1.049 223 V CB -0.618 30.995 31.823 -0.348 0.000 0.662 223 V HN 0.342 nan 8.190 nan 0.000 0.455 224 L N -0.284 120.804 121.223 -0.226 0.000 2.079 224 L HA -0.228 4.105 4.340 -0.012 0.000 0.210 224 L C 2.607 179.423 176.870 -0.089 0.000 1.081 224 L CA 1.754 56.530 54.840 -0.107 0.000 0.752 224 L CB -0.591 41.425 42.059 -0.072 0.000 0.896 224 L HN 0.322 nan 8.230 nan 0.000 0.433 225 K N -0.939 119.385 120.400 -0.127 0.000 2.283 225 K HA -0.122 4.191 4.320 -0.012 0.000 0.202 225 K C 2.005 178.596 176.600 -0.015 0.000 1.048 225 K CA 0.898 57.142 56.287 -0.071 0.000 0.948 225 K CB -0.086 32.365 32.500 -0.081 0.000 0.742 225 K HN 0.118 nan 8.250 nan 0.000 0.458 226 F N 1.615 121.329 119.950 -0.393 0.000 2.146 226 F HA -0.070 4.458 4.527 0.000 0.000 0.298 226 F C 1.989 177.580 175.800 -0.349 0.000 1.096 226 F CA 1.059 58.651 58.000 -0.679 0.000 1.275 226 F CB -0.528 37.686 39.000 -1.311 0.000 1.008 226 F HN -0.069 nan 8.300 nan 0.000 0.480 227 R N 0.177 120.720 120.500 0.071 0.000 2.328 227 R HA -0.075 4.258 4.340 -0.012 0.000 0.207 227 R C 1.552 177.933 176.300 0.136 0.000 1.056 227 R CA 0.580 56.821 56.100 0.235 0.000 1.016 227 R CB -0.243 30.175 30.300 0.197 0.000 0.872 227 R HN 0.265 nan 8.270 nan 0.000 0.471 228 K N 0.370 120.805 120.400 0.059 0.000 2.444 228 K HA 0.126 4.439 4.320 -0.012 0.000 0.193 228 K C 0.342 176.950 176.600 0.013 0.000 1.024 228 K CA 0.087 56.389 56.287 0.025 0.000 1.077 228 K CB 0.283 32.779 32.500 -0.007 0.000 0.833 228 K HN 0.092 nan 8.250 nan 0.000 0.517 229 L N 1.088 122.329 121.223 0.031 0.000 2.466 229 L HA 0.093 4.426 4.340 -0.012 0.000 0.257 229 L C 0.092 176.952 176.870 -0.017 0.000 1.189 229 L CA -0.174 54.673 54.840 0.012 0.000 0.813 229 L CB 0.436 42.540 42.059 0.074 0.000 1.118 229 L HN 0.117 nan 8.230 nan 0.000 0.471 230 N N -0.528 118.156 118.700 -0.025 0.000 2.314 230 N HA 0.280 5.013 4.740 -0.012 0.000 0.304 230 N C -0.084 175.429 175.510 0.005 0.000 1.073 230 N CA -0.708 52.330 53.050 -0.020 0.000 0.822 230 N CB 1.805 40.309 38.487 0.029 0.000 1.280 230 N HN 0.355 nan 8.380 nan 0.000 0.489 231 F N 0.653 120.654 119.950 0.084 0.000 2.234 231 F HA -0.025 4.471 4.527 -0.051 0.000 0.296 231 F C 1.664 177.485 175.800 0.035 0.000 1.089 231 F CA 0.343 58.387 58.000 0.072 0.000 1.343 231 F CB -0.244 38.806 39.000 0.084 0.000 1.040 231 F HN 0.504 nan 8.300 nan 0.000 0.498 232 N N 0.795 119.633 118.700 0.232 0.000 2.399 232 N HA 0.146 4.879 4.740 -0.012 0.000 0.250 232 N C 0.430 175.979 175.510 0.066 0.000 1.272 232 N CA 0.406 53.526 53.050 0.117 0.000 0.928 232 N CB 0.618 39.161 38.487 0.094 0.000 1.158 232 N HN 0.118 nan 8.380 nan 0.000 0.463 233 G N -0.816 108.002 108.800 0.032 0.000 2.502 233 G HA2 0.148 4.101 3.960 -0.012 0.000 0.305 233 G HA3 0.148 4.101 3.960 -0.012 0.000 0.305 233 G C -0.502 174.404 174.900 0.010 0.000 1.190 233 G CA -0.609 44.498 45.100 0.011 0.000 0.933 233 G HN 0.749 nan 8.290 nan 0.000 0.503 234 E N -0.735 119.465 120.200 0.001 0.000 2.414 234 E HA 0.337 4.680 4.350 -0.012 0.000 0.263 234 E C 1.376 177.976 176.600 0.000 0.000 1.000 234 E CA 1.020 57.420 56.400 -0.000 0.000 0.914 234 E CB 0.163 29.859 29.700 -0.007 0.000 0.948 234 E HN 0.992 nan 8.360 nan 0.000 0.444 235 G N 3.567 112.369 108.800 0.003 0.000 2.253 235 G HA2 -0.292 3.661 3.960 -0.012 0.000 0.251 235 G HA3 -0.292 3.661 3.960 -0.012 0.000 0.251 235 G C 0.041 174.945 174.900 0.006 0.000 0.998 235 G CA 0.420 45.522 45.100 0.002 0.000 0.621 235 G HN 0.594 nan 8.290 nan 0.000 0.524 236 E N 1.159 121.365 120.200 0.010 0.000 2.280 236 E HA 0.487 4.830 4.350 -0.012 0.000 0.264 236 E C -2.387 174.227 176.600 0.024 0.000 1.064 236 E CA -1.999 54.409 56.400 0.014 0.000 0.900 236 E CB 0.811 30.521 29.700 0.016 0.000 1.123 236 E HN 0.111 nan 8.360 nan 0.000 0.418 237 P HA -0.073 nan 4.420 nan 0.000 0.265 237 P C -0.792 176.538 177.300 0.051 0.000 1.193 237 P CA 0.310 63.430 63.100 0.034 0.000 0.765 237 P CB 0.392 32.111 31.700 0.032 0.000 0.823 238 E N 2.685 122.916 120.200 0.051 0.000 2.376 238 E HA 0.032 4.375 4.350 -0.012 0.000 0.266 238 E C -0.589 176.067 176.600 0.093 0.000 1.009 238 E CA 0.029 56.468 56.400 0.065 0.000 0.902 238 E CB 0.315 30.045 29.700 0.050 0.000 0.972 238 E HN 0.365 nan 8.360 nan 0.000 0.439 239 E N 4.511 124.788 120.200 0.129 0.000 2.283 239 E HA 0.206 4.549 4.350 -0.012 0.000 0.258 239 E C -0.810 175.892 176.600 0.170 0.000 0.893 239 E CA -0.485 56.035 56.400 0.199 0.000 0.798 239 E CB 1.306 31.188 29.700 0.305 0.000 1.242 239 E HN 0.517 nan 8.360 nan 0.000 0.414 240 L N 3.382 124.675 121.223 0.117 0.000 2.513 240 L HA 0.145 4.478 4.340 -0.012 0.000 0.272 240 L C 0.674 177.442 176.870 -0.170 0.000 1.187 240 L CA 0.321 55.176 54.840 0.025 0.000 0.895 240 L CB 0.191 42.295 42.059 0.075 0.000 1.147 240 L HN 0.532 nan 8.230 nan 0.000 0.483 241 M N 6.559 125.896 119.600 -0.439 0.000 2.618 241 M HA 0.291 4.764 4.480 -0.012 0.000 0.322 241 M C -0.714 175.403 176.300 -0.305 0.000 1.471 241 M CA -0.214 54.446 55.300 -1.067 0.000 1.450 241 M CB -0.157 32.037 32.600 -0.677 0.000 1.444 241 M HN 0.468 nan 8.290 nan 0.000 0.471 242 V N 1.032 120.816 119.914 -0.215 0.000 3.114 242 V HA 0.560 4.673 4.120 -0.012 0.000 0.308 242 V C -0.382 175.714 176.094 0.002 0.000 1.168 242 V CA -0.946 61.350 62.300 -0.007 0.000 1.015 242 V CB 1.964 33.902 31.823 0.192 0.000 1.050 242 V HN 0.739 nan 8.190 nan 0.000 0.433 243 D N 2.089 122.512 120.400 0.038 0.000 2.723 243 D HA -0.152 4.481 4.640 -0.012 0.000 0.236 243 D C 0.252 176.348 176.300 -0.340 0.000 1.138 243 D CA 1.377 55.427 54.000 0.084 0.000 0.676 243 D CB -0.933 39.908 40.800 0.067 0.000 1.069 243 D HN 1.066 nan 8.370 nan 0.000 0.430 244 N N 0.471 118.913 118.700 -0.431 0.000 3.052 244 N HA 0.070 4.803 4.740 -0.012 0.000 0.302 244 N C -0.018 175.185 175.510 -0.511 0.000 1.332 244 N CA -0.483 51.930 53.050 -1.062 0.000 1.129 244 N CB -0.479 37.578 38.487 -0.716 0.000 1.436 244 N HN 0.450 nan 8.380 nan 0.000 0.536 245 W N -0.635 120.505 121.300 -0.267 0.000 2.864 245 W HA 0.558 5.210 4.660 -0.013 0.000 0.343 245 W C -0.587 176.029 176.519 0.162 0.000 1.109 245 W CA -1.074 56.298 57.345 0.046 0.000 1.192 245 W CB 0.810 30.298 29.460 0.047 0.000 1.426 245 W HN -0.134 nan 8.180 nan 0.000 0.529 246 R N 2.452 123.171 120.500 0.366 0.000 2.474 246 R HA 0.481 4.814 4.340 -0.012 0.000 0.295 246 R C -2.352 174.092 176.300 0.240 0.000 0.980 246 R CA -1.537 54.663 56.100 0.166 0.000 0.934 246 R CB 1.571 31.986 30.300 0.191 0.000 1.101 246 R HN 0.084 nan 8.270 nan 0.000 0.469 247 P HA 0.027 nan 4.420 nan 0.000 0.271 247 P C -1.141 176.198 177.300 0.065 0.000 1.233 247 P CA -0.097 63.106 63.100 0.173 0.000 0.789 247 P CB 0.669 32.394 31.700 0.041 0.000 0.951 248 A N 2.126 124.971 122.820 0.042 0.000 2.511 248 A HA 0.155 4.468 4.320 -0.012 0.000 0.242 248 A C 0.145 177.704 177.584 -0.042 0.000 1.069 248 A CA 0.189 52.205 52.037 -0.035 0.000 0.763 248 A CB -0.332 18.642 19.000 -0.044 0.000 1.001 248 A HN 0.394 nan 8.150 nan 0.000 0.498 249 Q N 0.948 120.713 119.800 -0.059 0.000 2.248 249 Q HA 0.461 4.794 4.340 -0.012 0.000 0.263 249 Q C -2.518 173.455 176.000 -0.045 0.000 1.007 249 Q CA -2.151 53.630 55.803 -0.038 0.000 0.877 249 Q CB 0.314 29.045 28.738 -0.012 0.000 1.315 249 Q HN 0.464 nan 8.270 nan 0.000 0.454 250 P HA -0.025 nan 4.420 nan 0.000 0.264 250 P C 0.543 177.827 177.300 -0.027 0.000 1.193 250 P CA -0.087 62.994 63.100 -0.031 0.000 0.763 250 P CB 0.491 32.178 31.700 -0.021 0.000 0.810 251 L N 4.251 125.448 121.223 -0.045 0.000 2.093 251 L HA -0.124 4.209 4.340 -0.012 0.000 0.208 251 L C 1.077 177.946 176.870 -0.002 0.000 1.085 251 L CA 1.646 56.459 54.840 -0.045 0.000 0.755 251 L CB -0.812 41.202 42.059 -0.075 0.000 0.904 251 L HN 0.440 nan 8.230 nan 0.000 0.435 252 K N -1.271 119.127 120.400 -0.002 0.000 1.882 252 K HA -0.366 3.947 4.320 -0.012 0.000 0.199 252 K C 0.389 177.000 176.600 0.018 0.000 1.562 252 K CA 1.582 57.875 56.287 0.010 0.000 0.515 252 K CB -1.317 31.195 32.500 0.022 0.000 0.682 252 K HN 0.315 nan 8.250 nan 0.000 0.843 253 N N 2.220 120.937 118.700 0.029 0.000 3.303 253 N HA 0.090 4.823 4.740 -0.012 0.000 0.304 253 N C -1.127 174.413 175.510 0.050 0.000 1.302 253 N CA 0.230 53.299 53.050 0.033 0.000 1.213 253 N CB 0.045 38.551 38.487 0.031 0.000 1.481 253 N HN 0.225 nan 8.380 nan 0.000 0.546 254 R N 0.201 120.732 120.500 0.052 0.000 2.771 254 R HA 0.349 4.682 4.340 -0.012 0.000 0.274 254 R C -1.188 175.149 176.300 0.061 0.000 0.987 254 R CA -0.838 55.311 56.100 0.081 0.000 0.908 254 R CB 2.006 32.384 30.300 0.129 0.000 1.213 254 R HN 0.290 nan 8.270 nan 0.000 0.468 255 Q N 2.338 122.188 119.800 0.084 0.000 2.337 255 Q HA 0.429 4.762 4.340 -0.012 0.000 0.270 255 Q C -1.207 174.855 176.000 0.104 0.000 1.043 255 Q CA -0.608 55.233 55.803 0.064 0.000 0.794 255 Q CB 1.698 30.467 28.738 0.052 0.000 1.281 255 Q HN 0.546 nan 8.270 nan 0.000 0.446 256 I N 3.865 124.477 120.570 0.069 0.000 2.371 256 I HA 0.269 4.432 4.170 -0.012 0.000 0.290 256 I C -0.197 175.999 176.117 0.131 0.000 1.028 256 I CA -0.270 61.102 61.300 0.120 0.000 1.345 256 I CB 0.962 38.961 38.000 -0.003 0.000 1.407 256 I HN 0.401 nan 8.210 nan 0.000 0.501 257 K N 5.309 125.819 120.400 0.183 0.000 2.164 257 K HA 0.752 5.065 4.320 -0.012 0.000 0.258 257 K C -0.622 176.064 176.600 0.143 0.000 0.951 257 K CA -0.652 55.706 56.287 0.118 0.000 0.844 257 K CB 2.150 34.696 32.500 0.075 0.000 1.099 257 K HN 0.672 nan 8.250 nan 0.000 0.435 258 A N 0.863 123.693 122.820 0.016 0.000 2.324 258 A HA 0.289 4.602 4.320 -0.012 0.000 0.330 258 A C 0.638 178.058 177.584 -0.274 0.000 1.165 258 A CA -0.633 51.287 52.037 -0.195 0.000 0.813 258 A CB 0.898 19.609 19.000 -0.481 0.000 1.197 258 A HN 0.775 nan 8.150 nan 0.000 0.484 259 S N 0.509 115.962 115.700 -0.411 0.000 2.575 259 S HA 0.368 4.831 4.470 -0.012 0.000 0.215 259 S C 0.084 174.750 174.600 0.111 0.000 0.966 259 S CA 0.108 58.126 58.200 -0.304 0.000 0.911 259 S CB -0.818 61.873 63.200 -0.847 0.000 0.780 259 S HN 1.109 nan 8.310 nan 0.000 0.514 260 F N 0.338 120.285 119.950 -0.005 0.000 2.650 260 F HA 0.888 5.408 4.527 -0.012 0.000 0.320 260 F C -0.791 174.896 175.800 -0.188 0.000 1.091 260 F CA -1.441 56.501 58.000 -0.097 0.000 0.962 260 F CB 1.126 40.004 39.000 -0.204 0.000 1.363 260 F HN 0.070 nan 8.300 nan 0.000 0.482 261 K N 0.000 120.209 120.400 -0.318 0.000 2.780 261 K HA 0.000 4.313 4.320 -0.012 0.000 0.191 261 K CA 0.000 56.057 56.287 -0.383 0.000 0.838 261 K CB 0.000 32.043 32.500 -0.761 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543