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_A 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 0.000 177.235 177.300 -0.109 0.000 1.155 10 P CA 0.000 63.059 63.100 -0.068 0.000 0.800 10 P CB 0.000 31.659 31.700 -0.069 0.000 0.726 11 Q N 0.576 120.298 119.800 -0.131 0.000 2.373 11 Q HA 0.654 4.987 4.340 -0.012 0.000 0.255 11 Q C -0.170 175.668 176.000 -0.269 0.000 0.980 11 Q CA 0.088 55.801 55.803 -0.151 0.000 0.882 11 Q CB 1.105 29.773 28.738 -0.117 0.000 1.249 11 Q HN 0.449 nan 8.270 nan 0.000 0.438 12 A N 2.652 125.332 122.820 -0.234 0.000 2.610 12 A HA 0.167 4.480 4.320 -0.012 0.000 0.291 12 A C -0.319 177.197 177.584 -0.113 0.000 1.116 12 A CA -0.041 51.804 52.037 -0.319 0.000 0.963 12 A CB 0.186 19.082 19.000 -0.174 0.000 1.220 12 A HN 0.853 nan 8.150 nan 0.000 0.530 13 D N -2.646 117.703 120.400 -0.084 0.000 2.563 13 D HA 0.113 4.745 4.640 -0.012 0.000 0.237 13 D C -0.393 175.997 176.300 0.150 0.000 1.282 13 D CA -0.655 53.378 54.000 0.055 0.000 0.816 13 D CB -1.167 39.651 40.800 0.030 0.000 1.066 13 D HN 0.156 nan 8.370 nan 0.000 0.501 14 Y N 0.985 121.317 120.300 0.053 0.000 2.982 14 Y HA -0.218 4.325 4.550 -0.013 0.000 0.192 14 Y C 0.374 176.265 175.900 -0.015 0.000 1.397 14 Y CA 0.855 58.975 58.100 0.034 0.000 0.844 14 Y CB -1.953 36.495 38.460 -0.020 0.000 1.290 14 Y HN 0.363 nan 8.280 nan 0.000 0.408 15 S N -1.163 114.574 115.700 0.061 0.000 2.625 15 S HA 0.880 5.343 4.470 -0.012 0.000 0.271 15 S C 0.497 175.084 174.600 -0.021 0.000 1.161 15 S CA -0.261 57.951 58.200 0.020 0.000 0.820 15 S CB 1.871 65.079 63.200 0.013 0.000 1.137 15 S HN 1.782 nan 8.310 nan 0.000 0.470 16 G N 1.585 110.367 108.800 -0.029 0.000 2.614 16 G HA2 -0.299 3.654 3.960 -0.012 0.000 0.303 16 G HA3 -0.299 3.654 3.960 -0.012 0.000 0.303 16 G C 0.630 175.477 174.900 -0.088 0.000 1.270 16 G CA 0.716 45.788 45.100 -0.048 0.000 0.988 16 G HN 0.863 nan 8.290 nan 0.000 0.551 17 E N -0.074 120.041 120.200 -0.141 0.000 2.209 17 E HA -0.099 4.243 4.350 -0.012 0.000 0.196 17 E C 2.802 179.208 176.600 -0.322 0.000 0.993 17 E CA 1.149 57.385 56.400 -0.273 0.000 0.819 17 E CB -0.162 29.239 29.700 -0.499 0.000 0.745 17 E HN 0.470 nan 8.360 nan 0.000 0.477 18 I N 0.673 121.083 120.570 -0.267 0.000 2.226 18 I HA -0.242 3.920 4.170 -0.012 0.000 0.245 18 I C 2.414 178.500 176.117 -0.052 0.000 1.100 18 I CA 1.093 62.242 61.300 -0.251 0.000 1.374 18 I CB -1.285 36.629 38.000 -0.143 0.000 1.057 18 I HN -0.035 nan 8.210 nan 0.000 0.413 19 A N 0.610 123.432 122.820 0.004 0.000 1.898 19 A HA -0.190 4.123 4.320 -0.012 0.000 0.216 19 A C 2.164 179.778 177.584 0.049 0.000 1.181 19 A CA 1.342 53.421 52.037 0.069 0.000 0.620 19 A CB -0.645 18.369 19.000 0.024 0.000 0.819 19 A HN 0.473 nan 8.150 nan 0.000 0.442 20 E N -0.426 119.758 120.200 -0.027 0.000 2.333 20 E HA -0.086 4.256 4.350 -0.012 0.000 0.198 20 E C 1.440 178.029 176.600 -0.018 0.000 1.007 20 E CA 0.739 57.121 56.400 -0.031 0.000 0.845 20 E CB -0.181 29.476 29.700 -0.072 0.000 0.766 20 E HN 0.625 nan 8.360 nan 0.000 0.507 21 L N -0.622 120.574 121.223 -0.045 0.000 2.554 21 L HA 0.024 4.356 4.340 -0.012 0.000 0.225 21 L C 1.976 178.896 176.870 0.084 0.000 1.104 21 L CA -0.077 54.730 54.840 -0.055 0.000 0.866 21 L CB -0.079 41.815 42.059 -0.276 0.000 1.047 21 L HN 0.123 nan 8.230 nan 0.000 0.468 22 Y N 1.596 121.936 120.300 0.066 0.000 2.070 22 Y HA -0.350 4.193 4.550 -0.012 0.000 0.280 22 Y C 2.279 178.331 175.900 0.254 0.000 1.148 22 Y CA 2.103 60.338 58.100 0.225 0.000 1.125 22 Y CB 0.060 38.675 38.460 0.258 0.000 0.975 22 Y HN 0.221 nan 8.280 nan 0.000 0.492 23 D N -0.028 120.582 120.400 0.351 0.000 2.117 23 D HA -0.180 4.453 4.640 -0.012 0.000 0.197 23 D C 2.144 178.527 176.300 0.137 0.000 0.987 23 D CA 1.418 55.559 54.000 0.235 0.000 0.829 23 D CB -0.591 40.293 40.800 0.140 0.000 0.961 23 D HN 0.380 nan 8.370 nan 0.000 0.460 24 L N 1.109 122.390 121.223 0.096 0.000 2.046 24 L HA -0.141 4.192 4.340 -0.012 0.000 0.208 24 L C 2.382 179.281 176.870 0.049 0.000 1.077 24 L CA 1.375 56.254 54.840 0.065 0.000 0.747 24 L CB -0.629 41.460 42.059 0.049 0.000 0.896 24 L HN 0.042 nan 8.230 nan 0.000 0.432 25 V N -3.494 116.428 119.914 0.012 0.000 2.453 25 V HA -0.199 3.914 4.120 -0.012 0.000 0.247 25 V C 2.441 178.454 176.094 -0.135 0.000 1.048 25 V CA 1.658 63.927 62.300 -0.052 0.000 1.049 25 V CB -1.301 30.499 31.823 -0.038 0.000 0.672 25 V HN 0.526 nan 8.190 nan 0.000 0.457 26 H N 0.195 119.269 119.070 0.007 0.000 2.462 26 H HA -0.045 4.503 4.556 -0.013 0.000 0.292 26 H C 2.324 177.679 175.328 0.045 0.000 1.049 26 H CA 1.918 57.972 56.048 0.010 0.000 1.334 26 H CB 0.046 29.778 29.762 -0.051 0.000 1.404 26 H HN 0.601 nan 8.280 nan 0.000 0.544 27 Q N 0.694 120.591 119.800 0.163 0.000 2.016 27 Q HA -0.098 4.234 4.340 -0.012 0.000 0.200 27 Q C 2.503 178.551 176.000 0.079 0.000 0.978 27 Q CA 1.336 57.212 55.803 0.122 0.000 0.833 27 Q CB -0.241 28.559 28.738 0.103 0.000 0.895 27 Q HN 0.446 nan 8.270 nan 0.000 0.427 28 G N 1.188 110.026 108.800 0.063 0.000 2.503 28 G HA2 -0.291 3.662 3.960 -0.012 0.000 0.221 28 G HA3 -0.291 3.662 3.960 -0.012 0.000 0.221 28 G C 1.236 176.166 174.900 0.051 0.000 1.131 28 G CA 1.172 46.301 45.100 0.049 0.000 0.756 28 G HN 0.356 nan 8.290 nan 0.000 0.572 29 K N -0.082 120.355 120.400 0.062 0.000 2.525 29 K HA 0.283 4.595 4.320 -0.012 0.000 0.192 29 K C 1.625 178.267 176.600 0.070 0.000 1.029 29 K CA 0.434 56.769 56.287 0.080 0.000 1.029 29 K CB 0.168 32.742 32.500 0.124 0.000 0.814 29 K HN 0.393 nan 8.250 nan 0.000 0.503 30 G N 1.998 110.829 108.800 0.052 0.000 2.159 30 G HA2 -0.307 3.646 3.960 -0.012 0.000 0.227 30 G HA3 -0.307 3.646 3.960 -0.012 0.000 0.227 30 G C -0.123 174.769 174.900 -0.014 0.000 0.986 30 G CA -0.217 44.898 45.100 0.024 0.000 0.651 30 G HN 0.279 nan 8.290 nan 0.000 0.523 31 K N 1.071 121.452 120.400 -0.031 0.000 2.430 31 K HA 0.213 4.525 4.320 -0.012 0.000 0.280 31 K C -0.725 175.771 176.600 -0.174 0.000 1.063 31 K CA 0.060 56.233 56.287 -0.191 0.000 1.071 31 K CB 0.213 32.503 32.500 -0.350 0.000 0.899 31 K HN 0.096 nan 8.250 nan 0.000 0.473 32 D N 4.894 125.168 120.400 -0.210 0.000 2.485 32 D HA 0.065 4.697 4.640 -0.012 0.000 0.221 32 D C 0.074 176.267 176.300 -0.179 0.000 1.112 32 D CA -0.276 53.657 54.000 -0.112 0.000 0.911 32 D CB 0.252 41.012 40.800 -0.066 0.000 1.019 32 D HN 0.477 nan 8.370 nan 0.000 0.516 33 Y N 1.523 121.724 120.300 -0.165 0.000 2.314 33 Y HA -0.128 4.417 4.550 -0.008 0.000 0.293 33 Y C 2.409 178.132 175.900 -0.296 0.000 1.129 33 Y CA 0.902 58.869 58.100 -0.222 0.000 1.201 33 Y CB -0.228 38.105 38.460 -0.212 0.000 0.999 33 Y HN 0.623 nan 8.280 nan 0.000 0.541 34 H N 0.929 119.701 119.070 -0.497 0.000 2.265 34 H HA -0.224 4.324 4.556 -0.014 0.000 0.295 34 H C 2.449 177.649 175.328 -0.214 0.000 1.084 34 H CA 2.134 57.796 56.048 -0.643 0.000 1.261 34 H CB -0.024 29.444 29.762 -0.491 0.000 1.360 34 H HN 0.261 nan 8.280 nan 0.000 0.487 35 R N 0.538 120.968 120.500 -0.117 0.000 2.081 35 R HA -0.117 4.215 4.340 -0.012 0.000 0.235 35 R C 2.414 178.646 176.300 -0.113 0.000 1.131 35 R CA 1.777 57.811 56.100 -0.110 0.000 0.960 35 R CB 0.018 30.297 30.300 -0.035 0.000 0.856 35 R HN 0.520 nan 8.270 nan 0.000 0.436 36 E N -0.113 120.037 120.200 -0.083 0.000 2.051 36 E HA -0.189 4.154 4.350 -0.012 0.000 0.192 36 E C 2.003 178.615 176.600 0.021 0.000 0.991 36 E CA 1.170 57.556 56.400 -0.023 0.000 0.799 36 E CB -0.152 29.567 29.700 0.031 0.000 0.748 36 E HN 0.462 nan 8.360 nan 0.000 0.449 37 A N 1.699 124.566 122.820 0.078 0.000 1.883 37 A HA -0.183 4.129 4.320 -0.012 0.000 0.217 37 A C 2.436 180.022 177.584 0.004 0.000 1.186 37 A CA 1.873 53.966 52.037 0.092 0.000 0.624 37 A CB -0.796 18.304 19.000 0.166 0.000 0.822 37 A HN 0.303 nan 8.150 nan 0.000 0.444 38 A N 0.029 122.774 122.820 -0.125 0.000 1.883 38 A HA -0.237 4.075 4.320 -0.012 0.000 0.217 38 A C 1.813 179.363 177.584 -0.057 0.000 1.186 38 A CA 2.051 54.013 52.037 -0.126 0.000 0.624 38 A CB -0.686 18.186 19.000 -0.215 0.000 0.822 38 A HN 0.486 nan 8.150 nan 0.000 0.444 39 D N -0.181 120.185 120.400 -0.057 0.000 2.117 39 D HA -0.102 4.531 4.640 -0.012 0.000 0.197 39 D C 1.983 178.276 176.300 -0.012 0.000 0.987 39 D CA 0.806 54.782 54.000 -0.040 0.000 0.829 39 D CB -0.407 40.361 40.800 -0.053 0.000 0.961 39 D HN 0.411 nan 8.370 nan 0.000 0.460 40 L N 0.725 121.948 121.223 0.000 0.000 2.013 40 L HA -0.250 4.083 4.340 -0.012 0.000 0.212 40 L C 2.462 179.403 176.870 0.119 0.000 1.073 40 L CA 1.425 56.284 54.840 0.032 0.000 0.753 40 L CB -0.348 41.718 42.059 0.011 0.000 0.890 40 L HN 0.001 nan 8.230 nan 0.000 0.432 41 A N -0.413 122.498 122.820 0.152 0.000 1.883 41 A HA -0.227 4.086 4.320 -0.012 0.000 0.217 41 A C 2.439 180.064 177.584 0.069 0.000 1.186 41 A CA 1.904 54.054 52.037 0.188 0.000 0.624 41 A CB -0.775 18.254 19.000 0.048 0.000 0.822 41 A HN 0.488 nan 8.150 nan 0.000 0.444 42 A N -0.773 122.057 122.820 0.016 0.000 1.930 42 A HA 0.026 4.339 4.320 -0.012 0.000 0.217 42 A C 2.144 179.730 177.584 0.004 0.000 1.175 42 A CA 1.682 53.712 52.037 -0.013 0.000 0.627 42 A CB -0.539 18.442 19.000 -0.032 0.000 0.815 42 A HN 0.729 nan 8.150 nan 0.000 0.443 43 L N -0.225 121.018 121.223 0.033 0.000 2.044 43 L HA -0.058 4.275 4.340 -0.012 0.000 0.205 43 L C 2.323 179.271 176.870 0.131 0.000 1.075 43 L CA 1.801 56.673 54.840 0.053 0.000 0.747 43 L CB -0.574 41.526 42.059 0.068 0.000 0.903 43 L HN 0.116 nan 8.230 nan 0.000 0.435 44 V N 0.415 120.434 119.914 0.175 0.000 2.324 44 V HA -0.327 3.786 4.120 -0.012 0.000 0.250 44 V C 2.771 178.980 176.094 0.192 0.000 1.060 44 V CA 2.302 64.744 62.300 0.236 0.000 1.042 44 V CB -0.767 31.268 31.823 0.354 0.000 0.650 44 V HN 0.487 nan 8.190 nan 0.000 0.450 45 R N -0.719 119.848 120.500 0.112 0.000 2.115 45 R HA -0.086 4.247 4.340 -0.012 0.000 0.226 45 R C 2.477 178.778 176.300 0.001 0.000 1.100 45 R CA 0.943 57.069 56.100 0.044 0.000 0.980 45 R CB -0.315 29.974 30.300 -0.020 0.000 0.875 45 R HN 0.392 nan 8.270 nan 0.000 0.445 46 R N 0.199 120.665 120.500 -0.055 0.000 2.097 46 R HA -0.145 4.187 4.340 -0.012 0.000 0.236 46 R C 2.091 178.290 176.300 -0.168 0.000 1.135 46 R CA 1.714 57.713 56.100 -0.169 0.000 0.934 46 R CB -0.344 29.759 30.300 -0.328 0.000 0.846 46 R HN 0.370 nan 8.270 nan 0.000 0.431 47 H N -1.871 117.223 119.070 0.040 0.000 2.546 47 H HA 0.098 4.646 4.556 -0.013 0.000 0.277 47 H C 0.290 175.651 175.328 0.055 0.000 1.004 47 H CA 1.083 57.160 56.048 0.047 0.000 1.231 47 H CB 0.399 30.195 29.762 0.057 0.000 1.382 47 H HN 0.088 nan 8.280 nan 0.000 0.580 48 S N -0.221 115.565 115.700 0.143 0.000 2.787 48 S HA 0.200 4.662 4.470 -0.012 0.000 0.140 48 S C -2.211 172.444 174.600 0.090 0.000 1.240 48 S CA -0.970 57.304 58.200 0.124 0.000 1.163 48 S CB 0.387 63.680 63.200 0.155 0.000 1.652 48 S HN -0.150 nan 8.310 nan 0.000 0.443 49 P HA -0.159 nan 4.420 nan 0.000 0.219 49 P C 0.472 177.787 177.300 0.026 0.000 1.153 49 P CA 1.484 64.600 63.100 0.026 0.000 0.865 49 P CB 0.080 31.791 31.700 0.017 0.000 0.788 50 K N -1.526 118.900 120.400 0.045 0.000 2.437 50 K HA 0.343 4.655 4.320 -0.012 0.000 0.205 50 K C 0.427 177.067 176.600 0.068 0.000 1.026 50 K CA -0.417 55.894 56.287 0.041 0.000 1.153 50 K CB 0.368 32.892 32.500 0.040 0.000 0.863 50 K HN 0.058 nan 8.250 nan 0.000 0.502 51 A N 0.704 123.585 122.820 0.101 0.000 2.440 51 A HA 0.451 4.763 4.320 -0.012 0.000 0.251 51 A C 0.858 178.589 177.584 0.245 0.000 1.089 51 A CA 0.166 52.325 52.037 0.204 0.000 0.779 51 A CB 0.561 19.757 19.000 0.326 0.000 1.022 51 A HN 0.344 nan 8.150 nan 0.000 0.492 52 A N 1.457 124.456 122.820 0.299 0.000 2.242 52 A HA 0.530 4.842 4.320 -0.012 0.000 0.205 52 A C 0.717 178.505 177.584 0.340 0.000 1.353 52 A CA 0.910 53.100 52.037 0.255 0.000 1.005 52 A CB -0.035 19.048 19.000 0.138 0.000 1.127 52 A HN 1.731 nan 8.150 nan 0.000 0.498 53 S N -0.860 115.040 115.700 0.332 0.000 2.541 53 S HA 0.744 5.206 4.470 -0.012 0.000 0.271 53 S C -1.178 173.500 174.600 0.130 0.000 1.133 53 S CA -0.557 57.801 58.200 0.262 0.000 0.876 53 S CB 1.484 64.826 63.200 0.237 0.000 1.105 53 S HN 0.838 nan 8.310 nan 0.000 0.470 54 L N 2.142 123.367 121.223 0.004 0.000 2.436 54 L HA 0.751 5.084 4.340 -0.012 0.000 0.268 54 L C -1.935 174.692 176.870 -0.406 0.000 0.974 54 L CA -0.981 53.674 54.840 -0.308 0.000 0.826 54 L CB 1.850 43.452 42.059 -0.762 0.000 1.291 54 L HN 0.848 nan 8.230 nan 0.000 0.406 55 L N 3.904 124.702 121.223 -0.709 0.000 2.282 55 L HA 0.525 4.857 4.340 -0.012 0.000 0.288 55 L C -0.912 175.642 176.870 -0.527 0.000 1.033 55 L CA 0.173 54.478 54.840 -0.892 0.000 0.807 55 L CB 1.333 42.608 42.059 -1.308 0.000 1.209 55 L HN 0.601 nan 8.230 nan 0.000 0.423 56 D N 3.875 124.034 120.400 -0.402 0.000 2.359 56 D HA 0.367 5.000 4.640 -0.012 0.000 0.230 56 D C -0.919 175.183 176.300 -0.330 0.000 1.118 56 D CA -0.036 53.776 54.000 -0.313 0.000 0.844 56 D CB 1.145 41.831 40.800 -0.190 0.000 1.059 56 D HN 0.329 nan 8.370 nan 0.000 0.493 57 V N 2.961 122.642 119.914 -0.387 0.000 2.532 57 V HA 0.593 4.705 4.120 -0.012 0.000 0.295 57 V C 0.630 176.574 176.094 -0.248 0.000 1.041 57 V CA -0.476 61.571 62.300 -0.422 0.000 0.926 57 V CB 1.184 32.644 31.823 -0.605 0.000 0.992 57 V HN 0.874 nan 8.190 nan 0.000 0.457 58 A N 2.804 125.501 122.820 -0.204 0.000 2.610 58 A HA -0.216 4.097 4.320 -0.012 0.000 0.299 58 A C 1.242 178.752 177.584 -0.122 0.000 1.487 58 A CA 0.768 52.721 52.037 -0.139 0.000 0.743 58 A CB -1.995 16.965 19.000 -0.066 0.000 1.070 58 A HN 1.825 nan 8.150 nan 0.000 0.439 59 C N -1.566 117.652 119.300 -0.137 0.000 2.539 59 C HA 0.475 4.928 4.460 -0.012 0.000 0.271 59 C C 2.424 177.352 174.990 -0.103 0.000 1.412 59 C CA 0.196 59.160 59.018 -0.089 0.000 1.729 59 C CB -1.570 26.105 27.740 -0.108 0.000 1.739 59 C HN 2.644 nan 8.230 nan 0.000 0.570 60 G N 2.052 110.743 108.800 -0.182 0.000 2.629 60 G HA2 -0.413 3.540 3.960 -0.012 0.000 0.313 60 G HA3 -0.413 3.540 3.960 -0.012 0.000 0.313 60 G C 0.967 175.716 174.900 -0.253 0.000 1.217 60 G CA 2.264 47.184 45.100 -0.300 0.000 0.994 60 G HN 1.255 nan 8.290 nan 0.000 0.549 61 T N -0.961 113.434 114.554 -0.266 0.000 3.129 61 T HA 0.457 4.800 4.350 -0.012 0.000 0.251 61 T C 2.167 176.776 174.700 -0.152 0.000 1.117 61 T CA 1.401 63.391 62.100 -0.183 0.000 1.034 61 T CB 0.022 68.814 68.868 -0.127 0.000 0.968 61 T HN 2.726 nan 8.240 nan 0.000 0.526 62 G N 1.563 110.275 108.800 -0.146 0.000 2.160 62 G HA2 -0.268 3.685 3.960 -0.012 0.000 0.244 62 G HA3 -0.268 3.685 3.960 -0.012 0.000 0.244 62 G C 0.800 175.614 174.900 -0.143 0.000 1.022 62 G CA 0.357 45.388 45.100 -0.115 0.000 0.741 62 G HN 0.373 nan 8.290 nan 0.000 0.508 63 M N -0.849 118.591 119.600 -0.266 0.000 2.132 63 M HA -0.016 4.457 4.480 -0.012 0.000 0.263 63 M C 2.064 178.277 176.300 -0.145 0.000 1.065 63 M CA 2.103 57.159 55.300 -0.407 0.000 1.122 63 M CB -1.001 30.882 32.600 -1.196 0.000 1.365 63 M HN 0.541 nan 8.290 nan 0.000 0.411 64 H N -0.134 118.944 119.070 0.013 0.000 2.363 64 H HA 0.029 4.578 4.556 -0.013 0.000 0.301 64 H C 2.168 177.555 175.328 0.099 0.000 1.074 64 H CA 1.096 57.255 56.048 0.186 0.000 1.354 64 H CB -0.000 29.857 29.762 0.159 0.000 1.397 64 H HN 0.197 nan 8.280 nan 0.000 0.516 65 L N 0.322 121.630 121.223 0.141 0.000 2.081 65 L HA -0.235 4.097 4.340 -0.012 0.000 0.212 65 L C 2.685 179.573 176.870 0.031 0.000 1.080 65 L CA 1.184 56.054 54.840 0.050 0.000 0.754 65 L CB -0.308 41.740 42.059 -0.018 0.000 0.893 65 L HN 0.292 nan 8.230 nan 0.000 0.433 66 R N -0.820 119.664 120.500 -0.026 0.000 2.096 66 R HA -0.157 4.175 4.340 -0.012 0.000 0.235 66 R C 2.219 178.434 176.300 -0.141 0.000 1.127 66 R CA 1.345 57.373 56.100 -0.121 0.000 0.968 66 R CB -0.158 30.004 30.300 -0.230 0.000 0.861 66 R HN 0.508 nan 8.270 nan 0.000 0.440 67 H N 0.144 119.261 119.070 0.079 0.000 2.415 67 H HA 0.005 4.556 4.556 -0.008 0.000 0.297 67 H C 2.228 177.627 175.328 0.117 0.000 1.048 67 H CA 0.983 57.098 56.048 0.112 0.000 1.365 67 H CB 0.027 29.869 29.762 0.134 0.000 1.421 67 H HN 0.178 nan 8.280 nan 0.000 0.533 68 L N 0.622 122.000 121.223 0.259 0.000 2.187 68 L HA -0.124 4.209 4.340 -0.012 0.000 0.213 68 L C 2.749 179.790 176.870 0.284 0.000 1.100 68 L CA 0.751 55.759 54.840 0.281 0.000 0.765 68 L CB -0.449 41.732 42.059 0.204 0.000 0.904 68 L HN 0.193 nan 8.230 nan 0.000 0.437 69 A N -0.401 122.521 122.820 0.170 0.000 2.076 69 A HA -0.215 4.097 4.320 -0.012 0.000 0.220 69 A C 1.736 179.391 177.584 0.119 0.000 1.160 69 A CA 1.789 53.907 52.037 0.134 0.000 0.653 69 A CB -0.369 18.671 19.000 0.065 0.000 0.801 69 A HN 0.365 nan 8.150 nan 0.000 0.455 70 D N -0.974 119.496 120.400 0.116 0.000 2.347 70 D HA 0.059 4.692 4.640 -0.012 0.000 0.213 70 D C 1.554 177.881 176.300 0.046 0.000 0.985 70 D CA 0.981 55.031 54.000 0.083 0.000 0.879 70 D CB 0.298 41.159 40.800 0.103 0.000 0.919 70 D HN 0.387 nan 8.370 nan 0.000 0.526 71 S N -0.805 114.928 115.700 0.054 0.000 2.514 71 S HA 0.195 4.657 4.470 -0.012 0.000 0.223 71 S C 0.277 174.685 174.600 -0.320 0.000 1.046 71 S CA -0.258 57.855 58.200 -0.145 0.000 0.914 71 S CB 0.908 63.984 63.200 -0.208 0.000 0.807 71 S HN 0.026 nan 8.310 nan 0.000 0.497 72 F N 0.351 120.324 119.950 0.039 0.000 2.532 72 F HA 0.540 5.059 4.527 -0.014 0.000 0.321 72 F C 1.431 177.258 175.800 0.046 0.000 1.089 72 F CA -0.928 57.099 58.000 0.045 0.000 0.926 72 F CB 1.226 40.259 39.000 0.056 0.000 1.168 72 F HN 0.070 nan 8.300 nan 0.000 0.459 73 G N 0.876 109.802 108.800 0.210 0.000 2.422 73 G HA2 -0.032 3.921 3.960 -0.012 0.000 0.218 73 G HA3 -0.032 3.921 3.960 -0.012 0.000 0.218 73 G C 0.208 175.193 174.900 0.141 0.000 1.146 73 G CA 0.851 46.031 45.100 0.134 0.000 0.769 73 G HN 0.506 nan 8.290 nan 0.000 0.547 74 T N -0.219 114.444 114.554 0.182 0.000 2.879 74 T HA 0.507 4.850 4.350 -0.012 0.000 0.290 74 T C -0.649 174.156 174.700 0.175 0.000 0.993 74 T CA -0.433 61.761 62.100 0.156 0.000 0.975 74 T CB 2.213 71.168 68.868 0.144 0.000 0.981 74 T HN 0.459 nan 8.240 nan 0.000 0.439 75 V N 0.767 120.754 119.914 0.122 0.000 2.864 75 V HA 0.940 5.052 4.120 -0.012 0.000 0.314 75 V C -0.681 175.439 176.094 0.044 0.000 1.073 75 V CA -0.892 61.442 62.300 0.057 0.000 0.956 75 V CB 2.131 33.962 31.823 0.014 0.000 1.023 75 V HN 0.908 nan 8.190 nan 0.000 0.435 76 E N 0.776 120.948 120.200 -0.046 0.000 2.413 76 E HA 0.787 5.129 4.350 -0.012 0.000 0.277 76 E C -0.624 175.874 176.600 -0.169 0.000 0.958 76 E CA -0.349 56.017 56.400 -0.056 0.000 0.779 76 E CB 2.423 32.165 29.700 0.069 0.000 1.278 76 E HN 1.300 nan 8.360 nan 0.000 0.456 77 G N 0.917 109.648 108.800 -0.114 0.000 2.619 77 G HA2 0.624 4.577 3.960 -0.012 0.000 0.296 77 G HA3 0.624 4.577 3.960 -0.012 0.000 0.296 77 G C -1.939 172.896 174.900 -0.108 0.000 1.334 77 G CA -0.640 44.366 45.100 -0.156 0.000 0.934 77 G HN 0.417 nan 8.290 nan 0.000 0.476 78 L N 0.095 121.191 121.223 -0.212 0.000 2.408 78 L HA 0.934 5.266 4.340 -0.012 0.000 0.268 78 L C -1.099 175.656 176.870 -0.192 0.000 0.986 78 L CA -0.675 54.033 54.840 -0.219 0.000 0.820 78 L CB 2.393 44.137 42.059 -0.526 0.000 1.303 78 L HN 0.568 nan 8.230 nan 0.000 0.411 79 E N 3.100 123.238 120.200 -0.103 0.000 2.321 79 E HA 0.272 4.614 4.350 -0.012 0.000 0.278 79 E C -0.758 175.854 176.600 0.019 0.000 0.902 79 E CA -0.569 55.782 56.400 -0.082 0.000 0.758 79 E CB 1.855 31.500 29.700 -0.091 0.000 1.213 79 E HN 0.606 nan 8.360 nan 0.000 0.426 80 L N 2.702 123.916 121.223 -0.015 0.000 2.131 80 L HA 0.317 4.650 4.340 -0.012 0.000 0.206 80 L C 0.656 177.621 176.870 0.159 0.000 1.087 80 L CA 1.149 56.007 54.840 0.030 0.000 0.767 80 L CB 0.013 42.057 42.059 -0.026 0.000 0.917 80 L HN 0.424 nan 8.230 nan 0.000 0.441 81 S N -0.660 115.079 115.700 0.066 0.000 2.465 81 S HA 0.453 4.916 4.470 -0.012 0.000 0.279 81 S C 1.354 175.937 174.600 -0.029 0.000 1.201 81 S CA -0.070 58.164 58.200 0.056 0.000 1.053 81 S CB 1.272 64.483 63.200 0.018 0.000 0.953 81 S HN 0.454 nan 8.310 nan 0.000 0.488 82 A N 4.643 127.411 122.820 -0.085 0.000 1.933 82 A HA -0.069 4.243 4.320 -0.012 0.000 0.218 82 A C 1.763 179.241 177.584 -0.177 0.000 1.175 82 A CA 1.756 53.600 52.037 -0.320 0.000 0.628 82 A CB -0.600 18.203 19.000 -0.328 0.000 0.814 82 A HN 0.826 nan 8.150 nan 0.000 0.444 83 D N -0.591 119.752 120.400 -0.094 0.000 2.149 83 D HA -0.093 4.539 4.640 -0.012 0.000 0.201 83 D C 2.063 178.316 176.300 -0.079 0.000 0.972 83 D CA 1.003 54.959 54.000 -0.072 0.000 0.835 83 D CB -0.276 40.502 40.800 -0.036 0.000 0.966 83 D HN 0.300 nan 8.370 nan 0.000 0.476 84 M N 0.125 119.674 119.600 -0.086 0.000 2.086 84 M HA -0.094 4.378 4.480 -0.012 0.000 0.261 84 M C 2.263 178.480 176.300 -0.138 0.000 1.067 84 M CA 0.722 55.942 55.300 -0.133 0.000 1.116 84 M CB -0.933 31.545 32.600 -0.203 0.000 1.348 84 M HN 0.076 nan 8.290 nan 0.000 0.407 85 L N 0.997 122.138 121.223 -0.137 0.000 2.079 85 L HA -0.104 4.229 4.340 -0.012 0.000 0.210 85 L C 2.540 179.334 176.870 -0.126 0.000 1.081 85 L CA 2.128 56.887 54.840 -0.135 0.000 0.752 85 L CB -0.984 40.982 42.059 -0.154 0.000 0.896 85 L HN 0.246 nan 8.230 nan 0.000 0.433 86 A N -0.211 122.534 122.820 -0.124 0.000 1.877 86 A HA -0.199 4.113 4.320 -0.012 0.000 0.216 86 A C 2.256 179.789 177.584 -0.085 0.000 1.186 86 A CA 2.118 54.094 52.037 -0.102 0.000 0.620 86 A CB -0.897 18.049 19.000 -0.091 0.000 0.822 86 A HN 0.518 nan 8.150 nan 0.000 0.443 87 I N -0.170 120.350 120.570 -0.083 0.000 2.208 87 I HA -0.315 3.847 4.170 -0.012 0.000 0.245 87 I C 2.927 178.995 176.117 -0.083 0.000 1.097 87 I CA 1.227 62.482 61.300 -0.074 0.000 1.363 87 I CB -0.380 37.580 38.000 -0.066 0.000 1.051 87 I HN 0.362 nan 8.210 nan 0.000 0.413 88 A N 0.716 123.476 122.820 -0.099 0.000 1.930 88 A HA -0.155 4.157 4.320 -0.012 0.000 0.217 88 A C 2.394 179.924 177.584 -0.090 0.000 1.175 88 A CA 1.226 53.202 52.037 -0.102 0.000 0.627 88 A CB -0.495 18.436 19.000 -0.115 0.000 0.815 88 A HN 0.299 nan 8.150 nan 0.000 0.443 89 R N -0.594 119.853 120.500 -0.088 0.000 2.096 89 R HA -0.079 4.253 4.340 -0.012 0.000 0.235 89 R C 2.390 178.650 176.300 -0.067 0.000 1.127 89 R CA 1.540 57.592 56.100 -0.079 0.000 0.968 89 R CB -0.238 30.014 30.300 -0.081 0.000 0.861 89 R HN 0.495 nan 8.270 nan 0.000 0.440 90 R N -0.200 120.261 120.500 -0.064 0.000 2.090 90 R HA -0.066 4.267 4.340 -0.012 0.000 0.228 90 R C 2.306 178.572 176.300 -0.055 0.000 1.110 90 R CA 1.039 57.107 56.100 -0.054 0.000 0.973 90 R CB -0.180 30.091 30.300 -0.049 0.000 0.869 90 R HN 0.128 nan 8.270 nan 0.000 0.440 91 R N 0.727 121.188 120.500 -0.065 0.000 2.115 91 R HA 0.003 4.336 4.340 -0.012 0.000 0.226 91 R C 0.079 176.336 176.300 -0.071 0.000 1.100 91 R CA 1.031 57.088 56.100 -0.072 0.000 0.980 91 R CB 0.294 30.541 30.300 -0.089 0.000 0.875 91 R HN 0.125 nan 8.270 nan 0.000 0.445 92 N N 0.917 119.576 118.700 -0.067 0.000 2.886 92 N HA 0.132 4.865 4.740 -0.012 0.000 0.285 92 N C -2.296 173.184 175.510 -0.051 0.000 1.706 92 N CA -0.996 52.019 53.050 -0.059 0.000 0.904 92 N CB 1.800 40.251 38.487 -0.062 0.000 1.224 92 N HN 0.260 nan 8.380 nan 0.000 0.488 93 P HA 0.007 nan 4.420 nan 0.000 0.233 93 P C 0.114 177.395 177.300 -0.033 0.000 1.167 93 P CA 0.931 64.007 63.100 -0.040 0.000 0.770 93 P CB 0.589 32.269 31.700 -0.035 0.000 0.837 94 D N -0.422 119.962 120.400 -0.026 0.000 2.349 94 D HA 0.199 4.831 4.640 -0.012 0.000 0.214 94 D C 0.931 177.223 176.300 -0.014 0.000 1.063 94 D CA 0.102 54.092 54.000 -0.017 0.000 0.847 94 D CB 0.561 41.356 40.800 -0.007 0.000 0.933 94 D HN 0.152 nan 8.370 nan 0.000 0.513 95 A N 0.423 123.229 122.820 -0.025 0.000 2.294 95 A HA 0.522 4.835 4.320 -0.012 0.000 0.330 95 A C 0.006 177.557 177.584 -0.055 0.000 1.133 95 A CA -0.480 51.543 52.037 -0.023 0.000 0.836 95 A CB 1.356 20.341 19.000 -0.025 0.000 1.190 95 A HN -0.051 nan 8.150 nan 0.000 0.492 96 V N 1.703 121.579 119.914 -0.063 0.000 2.432 96 V HA 0.323 4.435 4.120 -0.012 0.000 0.275 96 V C -0.807 175.131 176.094 -0.261 0.000 1.043 96 V CA -0.109 62.091 62.300 -0.166 0.000 0.925 96 V CB 0.712 32.434 31.823 -0.167 0.000 0.985 96 V HN 0.601 nan 8.190 nan 0.000 0.466 97 L N 5.888 126.930 121.223 -0.301 0.000 2.349 97 L HA 0.518 4.851 4.340 -0.012 0.000 0.278 97 L C -0.115 176.599 176.870 -0.260 0.000 0.996 97 L CA -0.326 54.370 54.840 -0.240 0.000 0.825 97 L CB 1.439 43.414 42.059 -0.141 0.000 1.243 97 L HN 0.570 nan 8.230 nan 0.000 0.412 98 H N 2.084 121.131 119.070 -0.038 0.000 2.473 98 H HA 0.228 4.780 4.556 -0.008 0.000 0.327 98 H C -0.552 174.791 175.328 0.026 0.000 1.105 98 H CA -0.388 55.660 56.048 -0.001 0.000 1.280 98 H CB 1.495 31.250 29.762 -0.012 0.000 1.450 98 H HN 0.584 nan 8.280 nan 0.000 0.492 99 H N 1.792 120.893 119.070 0.053 0.000 2.864 99 H HA 0.374 4.924 4.556 -0.010 0.000 0.281 99 H C -0.119 175.219 175.328 0.017 0.000 1.093 99 H CA -0.342 55.710 56.048 0.007 0.000 1.453 99 H CB 0.163 29.927 29.762 0.004 0.000 1.462 99 H HN 0.923 nan 8.280 nan 0.000 0.480 100 G N 3.678 112.428 108.800 -0.082 0.000 2.441 100 G HA2 0.040 3.992 3.960 -0.012 0.000 0.294 100 G HA3 0.040 3.992 3.960 -0.012 0.000 0.294 100 G C -1.959 172.869 174.900 -0.119 0.000 1.393 100 G CA -0.738 44.287 45.100 -0.126 0.000 0.796 100 G HN 0.545 nan 8.290 nan 0.000 0.494 101 D N 0.195 120.559 120.400 -0.059 0.000 2.408 101 D HA 0.345 4.977 4.640 -0.012 0.000 0.243 101 D C 1.700 178.047 176.300 0.078 0.000 1.075 101 D CA -0.729 53.264 54.000 -0.012 0.000 0.832 101 D CB 1.713 42.515 40.800 0.003 0.000 1.162 101 D HN 0.506 nan 8.370 nan 0.000 0.515 102 M N 2.581 122.213 119.600 0.053 0.000 2.446 102 M HA -0.025 4.448 4.480 -0.012 0.000 0.263 102 M C 1.002 177.475 176.300 0.289 0.000 1.066 102 M CA 1.113 56.537 55.300 0.207 0.000 1.087 102 M CB 0.124 32.853 32.600 0.216 0.000 1.406 102 M HN 0.132 nan 8.290 nan 0.000 0.459 103 R N 0.183 120.774 120.500 0.152 0.000 2.193 103 R HA -0.006 4.326 4.340 -0.012 0.000 0.213 103 R C 0.708 177.051 176.300 0.072 0.000 1.055 103 R CA 1.163 57.303 56.100 0.067 0.000 0.995 103 R CB 0.074 30.393 30.300 0.032 0.000 0.893 103 R HN 0.454 nan 8.270 nan 0.000 0.459 104 D N -0.529 119.961 120.400 0.150 0.000 2.602 104 D HA 0.017 4.649 4.640 -0.012 0.000 0.265 104 D C -0.659 175.703 176.300 0.103 0.000 1.454 104 D CA -0.463 53.583 54.000 0.078 0.000 0.795 104 D CB 0.248 41.075 40.800 0.046 0.000 1.140 104 D HN -0.019 nan 8.370 nan 0.000 0.486 105 F N -0.163 119.785 119.950 -0.002 0.000 2.380 105 F HA 0.778 5.298 4.527 -0.012 0.000 0.321 105 F C 0.044 175.890 175.800 0.077 0.000 1.103 105 F CA -1.240 56.749 58.000 -0.017 0.000 1.067 105 F CB 1.217 40.159 39.000 -0.096 0.000 1.265 105 F HN -0.197 nan 8.300 nan 0.000 0.517 106 S N 2.259 118.020 115.700 0.100 0.000 2.737 106 S HA 0.462 4.925 4.470 -0.012 0.000 0.269 106 S C -0.139 174.576 174.600 0.193 0.000 1.150 106 S CA -0.673 57.591 58.200 0.108 0.000 1.077 106 S CB 0.374 63.581 63.200 0.011 0.000 1.075 106 S HN 0.810 nan 8.310 nan 0.000 0.476 107 L N 3.176 124.639 121.223 0.399 0.000 2.616 107 L HA 0.333 4.666 4.340 -0.012 0.000 0.229 107 L C 1.667 178.621 176.870 0.140 0.000 1.110 107 L CA 0.397 55.363 54.840 0.211 0.000 0.884 107 L CB -0.053 42.192 42.059 0.311 0.000 1.115 107 L HN 0.935 nan 8.230 nan 0.000 0.481 108 G N 2.129 110.970 108.800 0.069 0.000 2.160 108 G HA2 -0.282 3.670 3.960 -0.012 0.000 0.251 108 G HA3 -0.282 3.670 3.960 -0.012 0.000 0.251 108 G C 0.229 175.114 174.900 -0.025 0.000 1.008 108 G CA 0.653 45.753 45.100 -0.001 0.000 0.724 108 G HN 0.560 nan 8.290 nan 0.000 0.514 109 R N -2.445 118.040 120.500 -0.026 0.000 2.728 109 R HA 0.739 5.071 4.340 -0.012 0.000 0.274 109 R C -1.023 175.181 176.300 -0.159 0.000 1.032 109 R CA -1.229 54.799 56.100 -0.120 0.000 0.866 109 R CB 0.973 31.178 30.300 -0.157 0.000 1.263 109 R HN 0.158 nan 8.270 nan 0.000 0.475 110 R N 0.504 120.824 120.500 -0.300 0.000 2.803 110 R HA 0.601 4.934 4.340 -0.012 0.000 0.276 110 R C -1.223 174.828 176.300 -0.414 0.000 0.978 110 R CA -0.680 55.318 56.100 -0.171 0.000 0.939 110 R CB 1.679 31.935 30.300 -0.073 0.000 1.179 110 R HN 0.362 nan 8.270 nan 0.000 0.472 111 F N -1.099 118.889 119.950 0.063 0.000 2.593 111 F HA 0.279 4.797 4.527 -0.015 0.000 0.320 111 F C 1.216 177.037 175.800 0.035 0.000 1.060 111 F CA -0.649 57.376 58.000 0.042 0.000 0.940 111 F CB 2.231 41.245 39.000 0.022 0.000 1.268 111 F HN 0.450 nan 8.300 nan 0.000 0.475 112 S N 0.481 116.309 115.700 0.213 0.000 2.406 112 S HA 0.194 4.656 4.470 -0.012 0.000 0.228 112 S C 0.508 175.187 174.600 0.132 0.000 1.020 112 S CA 0.886 59.184 58.200 0.163 0.000 0.965 112 S CB -0.061 63.261 63.200 0.203 0.000 0.798 112 S HN 0.602 nan 8.310 nan 0.000 0.488 113 A N 1.035 123.895 122.820 0.066 0.000 2.393 113 A HA 0.691 5.003 4.320 -0.012 0.000 0.306 113 A C -0.978 176.561 177.584 -0.075 0.000 1.050 113 A CA -0.538 51.483 52.037 -0.026 0.000 0.724 113 A CB 1.481 20.382 19.000 -0.165 0.000 1.248 113 A HN 0.073 nan 8.150 nan 0.000 0.424 114 V N 2.544 122.415 119.914 -0.071 0.000 2.409 114 V HA 0.657 4.770 4.120 -0.012 0.000 0.291 114 V C 0.292 176.235 176.094 -0.252 0.000 1.020 114 V CA -0.118 62.064 62.300 -0.196 0.000 0.848 114 V CB 1.487 33.233 31.823 -0.128 0.000 0.990 114 V HN 1.102 nan 8.190 nan 0.000 0.430 115 T N 0.659 115.016 114.554 -0.328 0.000 2.912 115 T HA 0.674 5.016 4.350 -0.012 0.000 0.288 115 T C -0.658 173.849 174.700 -0.322 0.000 1.030 115 T CA -0.813 61.128 62.100 -0.264 0.000 1.020 115 T CB 1.814 70.538 68.868 -0.240 0.000 1.056 115 T HN 0.739 nan 8.240 nan 0.000 0.480 116 C N 4.833 124.017 119.300 -0.194 0.000 2.789 116 C HA 0.658 5.111 4.460 -0.012 0.000 0.367 116 C C -1.178 173.817 174.990 0.007 0.000 1.062 116 C CA -0.638 58.304 59.018 -0.127 0.000 1.297 116 C CB -0.171 27.512 27.740 -0.096 0.000 1.794 116 C HN 0.946 nan 8.230 nan 0.000 0.474 117 M N 5.180 124.798 119.600 0.030 0.000 2.664 117 M HA 0.545 5.018 4.480 -0.012 0.000 0.314 117 M C 0.236 176.707 176.300 0.284 0.000 1.200 117 M CA -0.772 54.578 55.300 0.083 0.000 0.916 117 M CB 1.060 33.606 32.600 -0.090 0.000 1.717 117 M HN 0.733 nan 8.290 nan 0.000 0.470 118 F N 1.571 121.562 119.950 0.069 0.000 3.080 118 F HA -0.296 4.223 4.527 -0.013 0.000 0.292 118 F C 0.393 176.264 175.800 0.117 0.000 0.891 118 F CA 1.024 59.073 58.000 0.082 0.000 1.086 118 F CB -2.124 36.949 39.000 0.122 0.000 1.095 118 F HN 0.839 nan 8.300 nan 0.000 0.633 119 S N -1.807 114.007 115.700 0.189 0.000 3.561 119 S HA -0.266 4.196 4.470 -0.012 0.000 0.318 119 S C 1.340 175.975 174.600 0.060 0.000 1.181 119 S CA 0.940 59.233 58.200 0.155 0.000 0.916 119 S CB -1.838 61.522 63.200 0.266 0.000 0.966 119 S HN 0.726 nan 8.310 nan 0.000 0.550 120 S N 0.742 116.511 115.700 0.116 0.000 2.400 120 S HA -0.070 4.392 4.470 -0.012 0.000 0.232 120 S C 1.666 176.374 174.600 0.181 0.000 1.025 120 S CA 1.239 59.535 58.200 0.160 0.000 0.993 120 S CB -0.277 63.003 63.200 0.134 0.000 0.808 120 S HN 0.616 nan 8.310 nan 0.000 0.478 121 I N 2.241 122.942 120.570 0.219 0.000 2.399 121 I HA -0.173 3.990 4.170 -0.012 0.000 0.254 121 I C 2.102 178.406 176.117 0.311 0.000 1.146 121 I CA 1.099 62.571 61.300 0.288 0.000 1.412 121 I CB -0.442 37.786 38.000 0.381 0.000 1.076 121 I HN 0.341 nan 8.210 nan 0.000 0.432 122 G N -1.433 107.473 108.800 0.177 0.000 2.679 122 G HA2 -0.183 3.770 3.960 -0.012 0.000 0.212 122 G HA3 -0.183 3.770 3.960 -0.012 0.000 0.212 122 G C 1.343 176.133 174.900 -0.183 0.000 1.137 122 G CA 0.197 45.310 45.100 0.022 0.000 0.787 122 G HN 0.463 nan 8.290 nan 0.000 0.534 123 H N -0.117 118.978 119.070 0.043 0.000 2.551 123 H HA 0.195 4.744 4.556 -0.012 0.000 0.266 123 H C 0.972 176.341 175.328 0.068 0.000 0.977 123 H CA 0.051 56.114 56.048 0.025 0.000 1.163 123 H CB 0.169 29.957 29.762 0.042 0.000 1.381 123 H HN 0.246 nan 8.280 nan 0.000 0.581 124 L N 0.788 122.144 121.223 0.222 0.000 2.417 124 L HA 0.376 4.708 4.340 -0.012 0.000 0.268 124 L C 0.575 177.577 176.870 0.220 0.000 1.158 124 L CA -0.659 54.318 54.840 0.230 0.000 0.819 124 L CB 0.875 43.080 42.059 0.243 0.000 1.112 124 L HN 0.005 nan 8.230 nan 0.000 0.458 125 A N 2.050 124.966 122.820 0.160 0.000 2.303 125 A HA 0.786 5.098 4.320 -0.012 0.000 0.320 125 A C 0.229 177.917 177.584 0.172 0.000 1.192 125 A CA 0.103 52.187 52.037 0.078 0.000 0.821 125 A CB 1.162 20.175 19.000 0.022 0.000 1.188 125 A HN 0.965 nan 8.150 nan 0.000 0.492 126 G N 1.056 109.993 108.800 0.227 0.000 2.712 126 G HA2 -0.014 3.938 3.960 -0.012 0.000 0.686 126 G HA3 -0.014 3.938 3.960 -0.012 0.000 0.686 126 G C 0.262 175.306 174.900 0.239 0.000 1.321 126 G CA 0.333 45.553 45.100 0.201 0.000 0.813 126 G HN 1.135 nan 8.290 nan 0.000 0.599 127 Q N 0.579 120.450 119.800 0.118 0.000 2.124 127 Q HA 0.117 4.449 4.340 -0.012 0.000 0.202 127 Q C 2.956 178.914 176.000 -0.069 0.000 0.977 127 Q CA 3.345 59.135 55.803 -0.021 0.000 0.850 127 Q CB -0.486 28.234 28.738 -0.029 0.000 0.901 127 Q HN 1.583 nan 8.270 nan 0.000 0.429 128 A N 0.296 123.099 122.820 -0.028 0.000 1.902 128 A HA -0.205 4.108 4.320 -0.012 0.000 0.217 128 A C 1.909 179.455 177.584 -0.063 0.000 1.181 128 A CA 1.672 53.682 52.037 -0.046 0.000 0.623 128 A CB -0.511 18.475 19.000 -0.023 0.000 0.818 128 A HN 0.522 nan 8.150 nan 0.000 0.443 129 E N -0.964 119.218 120.200 -0.030 0.000 2.152 129 E HA -0.108 4.234 4.350 -0.012 0.000 0.192 129 E C 1.888 178.419 176.600 -0.116 0.000 0.983 129 E CA 0.847 57.225 56.400 -0.036 0.000 0.818 129 E CB -0.155 29.566 29.700 0.035 0.000 0.758 129 E HN 0.475 nan 8.360 nan 0.000 0.467 130 L N 1.624 122.732 121.223 -0.192 0.000 2.056 130 L HA -0.143 4.190 4.340 -0.012 0.000 0.207 130 L C 1.515 178.177 176.870 -0.347 0.000 1.078 130 L CA 1.827 56.437 54.840 -0.384 0.000 0.749 130 L CB -0.256 41.360 42.059 -0.738 0.000 0.901 130 L HN -0.066 nan 8.230 nan 0.000 0.433 131 D N -0.219 120.021 120.400 -0.266 0.000 2.117 131 D HA -0.152 4.481 4.640 -0.012 0.000 0.197 131 D C 2.198 178.355 176.300 -0.240 0.000 0.987 131 D CA 1.508 55.368 54.000 -0.234 0.000 0.829 131 D CB -0.192 40.513 40.800 -0.160 0.000 0.961 131 D HN 0.463 nan 8.370 nan 0.000 0.460 132 A N 1.065 123.765 122.820 -0.200 0.000 1.858 132 A HA -0.065 4.247 4.320 -0.012 0.000 0.216 132 A C 2.335 179.763 177.584 -0.260 0.000 1.190 132 A CA 2.440 54.369 52.037 -0.179 0.000 0.617 132 A CB -0.914 18.018 19.000 -0.114 0.000 0.827 132 A HN 0.233 nan 8.150 nan 0.000 0.443 133 A N -0.628 121.993 122.820 -0.330 0.000 1.883 133 A HA -0.100 4.213 4.320 -0.012 0.000 0.217 133 A C 2.077 179.023 177.584 -1.064 0.000 1.186 133 A CA 1.744 53.426 52.037 -0.591 0.000 0.624 133 A CB -0.563 18.107 19.000 -0.551 0.000 0.822 133 A HN 0.408 nan 8.150 nan 0.000 0.444 134 L N -0.265 120.453 121.223 -0.842 0.000 2.201 134 L HA -0.103 4.230 4.340 -0.012 0.000 0.212 134 L C 2.502 179.096 176.870 -0.459 0.000 1.105 134 L CA 1.877 56.230 54.840 -0.812 0.000 0.775 134 L CB -1.017 40.656 42.059 -0.643 0.000 0.913 134 L HN 0.549 nan 8.230 nan 0.000 0.440 135 E N 0.082 120.077 120.200 -0.342 0.000 2.106 135 E HA -0.202 4.140 4.350 -0.012 0.000 0.192 135 E C 2.098 178.618 176.600 -0.132 0.000 0.984 135 E CA 0.703 56.987 56.400 -0.193 0.000 0.806 135 E CB 0.224 29.826 29.700 -0.163 0.000 0.750 135 E HN 0.227 nan 8.360 nan 0.000 0.458 136 R N 0.124 120.527 120.500 -0.162 0.000 2.096 136 R HA -0.085 4.248 4.340 -0.012 0.000 0.235 136 R C 2.280 178.715 176.300 0.224 0.000 1.127 136 R CA 0.741 56.783 56.100 -0.098 0.000 0.968 136 R CB -1.127 29.059 30.300 -0.190 0.000 0.861 136 R HN 0.255 nan 8.270 nan 0.000 0.440 137 F N 0.702 120.668 119.950 0.026 0.000 2.084 137 F HA 0.011 4.531 4.527 -0.011 0.000 0.296 137 F C 2.469 178.308 175.800 0.065 0.000 1.111 137 F CA 0.508 58.553 58.000 0.075 0.000 1.224 137 F CB -1.557 37.427 39.000 -0.027 0.000 0.991 137 F HN 0.056 nan 8.300 nan 0.000 0.471 138 A N 0.291 123.214 122.820 0.171 0.000 1.948 138 A HA -0.143 4.170 4.320 -0.012 0.000 0.220 138 A C 2.390 180.011 177.584 0.061 0.000 1.177 138 A CA 2.112 54.199 52.037 0.084 0.000 0.636 138 A CB -1.261 17.741 19.000 0.004 0.000 0.815 138 A HN 0.303 nan 8.150 nan 0.000 0.449 139 A N -1.876 120.967 122.820 0.037 0.000 2.172 139 A HA -0.008 4.305 4.320 -0.012 0.000 0.216 139 A C 1.504 178.956 177.584 -0.221 0.000 1.154 139 A CA 1.552 53.532 52.037 -0.096 0.000 0.701 139 A CB -0.579 18.315 19.000 -0.177 0.000 0.789 139 A HN 0.681 nan 8.150 nan 0.000 0.465 140 H N -2.472 116.635 119.070 0.062 0.000 2.784 140 H HA 0.394 4.943 4.556 -0.013 0.000 0.273 140 H C -0.153 175.312 175.328 0.229 0.000 1.112 140 H CA -0.042 56.110 56.048 0.174 0.000 1.162 140 H CB 0.586 30.521 29.762 0.289 0.000 1.586 140 H HN 0.182 nan 8.280 nan 0.000 0.548 141 V N 1.467 121.511 119.914 0.215 0.000 2.532 141 V HA 0.271 4.383 4.120 -0.012 0.000 0.295 141 V C -0.086 176.071 176.094 0.104 0.000 1.041 141 V CA -0.871 61.537 62.300 0.181 0.000 0.926 141 V CB 1.100 33.012 31.823 0.149 0.000 0.992 141 V HN 0.213 nan 8.190 nan 0.000 0.457 142 L N 8.061 129.340 121.223 0.095 0.000 2.464 142 L HA 0.308 4.640 4.340 -0.012 0.000 0.264 142 L C -1.073 175.828 176.870 0.052 0.000 1.199 142 L CA -1.212 53.659 54.840 0.051 0.000 0.818 142 L CB 0.634 42.720 42.059 0.046 0.000 1.102 142 L HN 0.543 nan 8.230 nan 0.000 0.473 143 P HA -0.148 nan 4.420 nan 0.000 0.220 143 P C 0.209 177.537 177.300 0.047 0.000 1.148 143 P CA 1.129 64.250 63.100 0.035 0.000 0.803 143 P CB -0.015 31.698 31.700 0.021 0.000 0.782 144 D N -1.346 119.086 120.400 0.054 0.000 2.424 144 D HA 0.179 4.811 4.640 -0.012 0.000 0.220 144 D C 1.026 177.378 176.300 0.087 0.000 1.150 144 D CA -0.430 53.609 54.000 0.066 0.000 0.831 144 D CB -0.401 40.434 40.800 0.059 0.000 0.981 144 D HN -0.002 nan 8.370 nan 0.000 0.500 145 G N -0.342 108.513 108.800 0.091 0.000 2.543 145 G HA2 0.542 4.495 3.960 -0.012 0.000 0.267 145 G HA3 0.542 4.495 3.960 -0.012 0.000 0.267 145 G C -0.888 174.075 174.900 0.105 0.000 1.406 145 G CA -0.606 44.560 45.100 0.110 0.000 1.048 145 G HN 0.254 nan 8.290 nan 0.000 0.548 146 V N -1.168 118.808 119.914 0.105 0.000 2.891 146 V HA 0.543 4.656 4.120 -0.012 0.000 0.304 146 V C -1.096 175.051 176.094 0.089 0.000 1.171 146 V CA -0.646 61.705 62.300 0.085 0.000 0.943 146 V CB 1.933 33.804 31.823 0.080 0.000 1.037 146 V HN 0.565 nan 8.190 nan 0.000 0.427 147 V N 6.529 126.520 119.914 0.128 0.000 2.472 147 V HA 0.682 4.795 4.120 -0.012 0.000 0.290 147 V C -0.396 175.829 176.094 0.219 0.000 1.037 147 V CA -0.396 61.996 62.300 0.153 0.000 0.908 147 V CB 1.833 33.779 31.823 0.205 0.000 0.985 147 V HN 0.703 nan 8.190 nan 0.000 0.454 148 V N 4.944 124.948 119.914 0.151 0.000 2.525 148 V HA 0.531 4.644 4.120 -0.012 0.000 0.299 148 V C -0.637 175.567 176.094 0.184 0.000 1.034 148 V CA -0.521 61.877 62.300 0.162 0.000 0.863 148 V CB 2.033 33.885 31.823 0.048 0.000 0.999 148 V HN 0.583 nan 8.190 nan 0.000 0.423 149 V N 3.625 123.744 119.914 0.342 0.000 2.483 149 V HA 0.429 4.541 4.120 -0.012 0.000 0.297 149 V C -0.139 176.125 176.094 0.283 0.000 1.027 149 V CA -0.620 61.885 62.300 0.342 0.000 0.855 149 V CB 1.991 34.134 31.823 0.533 0.000 0.995 149 V HN 0.939 nan 8.190 nan 0.000 0.424 150 E N 7.474 127.777 120.200 0.172 0.000 2.044 150 E HA 0.333 4.676 4.350 -0.012 0.000 0.282 150 E C -2.344 174.332 176.600 0.127 0.000 1.031 150 E CA -1.873 54.588 56.400 0.101 0.000 0.824 150 E CB 1.528 31.264 29.700 0.059 0.000 1.076 150 E HN 0.449 nan 8.360 nan 0.000 0.395 151 P HA -0.056 nan 4.420 nan 0.000 0.274 151 P C -0.122 177.249 177.300 0.117 0.000 1.256 151 P CA -0.479 62.661 63.100 0.067 0.000 0.795 151 P CB 0.694 32.255 31.700 -0.231 0.000 1.038 152 W N 1.500 122.864 121.300 0.107 0.000 2.049 152 W HA 0.081 4.733 4.660 -0.013 0.000 0.356 152 W C -0.196 176.271 176.519 -0.087 0.000 1.323 152 W CA -0.604 56.716 57.345 -0.042 0.000 1.336 152 W CB 0.243 29.744 29.460 0.069 0.000 1.176 152 W HN 0.374 nan 8.180 nan 0.000 0.623 153 W N 2.160 122.968 121.300 -0.820 0.000 2.226 153 W HA -0.058 4.595 4.660 -0.012 0.000 0.352 153 W C -0.031 176.407 176.519 -0.135 0.000 1.277 153 W CA -0.472 56.487 57.345 -0.643 0.000 1.305 153 W CB -0.229 28.760 29.460 -0.786 0.000 1.193 153 W HN -0.069 nan 8.180 nan 0.000 0.596 154 F N 1.911 122.062 119.950 0.335 0.000 2.370 154 F HA 0.207 4.727 4.527 -0.012 0.000 0.324 154 F C -0.997 174.945 175.800 0.237 0.000 1.116 154 F CA -3.045 55.121 58.000 0.277 0.000 1.123 154 F CB -0.603 38.521 39.000 0.208 0.000 1.238 154 F HN 0.091 nan 8.300 nan 0.000 0.536 155 P HA -0.191 nan 4.420 nan 0.000 0.216 155 P C 1.206 178.654 177.300 0.246 0.000 1.150 155 P CA 1.872 65.137 63.100 0.275 0.000 0.843 155 P CB -0.039 31.773 31.700 0.187 0.000 0.787 156 E N -0.064 120.280 120.200 0.239 0.000 2.274 156 E HA -0.151 4.192 4.350 -0.012 0.000 0.194 156 E C 1.217 177.898 176.600 0.134 0.000 0.996 156 E CA 1.127 57.628 56.400 0.168 0.000 0.840 156 E CB -0.741 29.051 29.700 0.154 0.000 0.772 156 E HN 0.307 nan 8.360 nan 0.000 0.491 157 N N 0.283 119.088 118.700 0.175 0.000 2.197 157 N HA -0.022 4.710 4.740 -0.012 0.000 0.201 157 N C 0.010 175.409 175.510 -0.186 0.000 1.148 157 N CA -0.512 52.560 53.050 0.036 0.000 0.883 157 N CB -0.385 38.171 38.487 0.116 0.000 1.012 157 N HN 0.117 nan 8.380 nan 0.000 0.507 158 F N 3.485 123.283 119.950 -0.254 0.000 2.563 158 F HA 0.285 4.804 4.527 -0.012 0.000 0.363 158 F C 0.225 175.780 175.800 -0.408 0.000 1.123 158 F CA -0.283 57.416 58.000 -0.501 0.000 1.307 158 F CB 0.605 39.499 39.000 -0.178 0.000 1.115 158 F HN 0.094 nan 8.300 nan 0.000 0.592 159 T N 5.645 119.401 114.554 -1.329 0.000 2.947 159 T HA 0.484 4.827 4.350 -0.012 0.000 0.337 159 T C -2.794 171.147 174.700 -1.265 0.000 1.139 159 T CA -2.130 59.363 62.100 -1.011 0.000 0.992 159 T CB 0.524 69.031 68.868 -0.601 0.000 1.043 159 T HN 0.364 nan 8.240 nan 0.000 0.498 160 P HA 0.389 nan 4.420 nan 0.000 0.271 160 P C 1.161 178.285 177.300 -0.295 0.000 1.218 160 P CA 0.673 63.398 63.100 -0.624 0.000 0.780 160 P CB 0.527 32.109 31.700 -0.197 0.000 0.901 161 G N 0.743 109.429 108.800 -0.188 0.000 2.176 161 G HA2 -0.282 3.671 3.960 -0.012 0.000 0.232 161 G HA3 -0.282 3.671 3.960 -0.012 0.000 0.232 161 G C -0.148 174.663 174.900 -0.149 0.000 0.986 161 G CA -0.244 44.778 45.100 -0.131 0.000 0.643 161 G HN 0.600 nan 8.290 nan 0.000 0.522 162 Y N 1.139 121.280 120.300 -0.265 0.000 2.526 162 Y HA 0.427 4.970 4.550 -0.013 0.000 0.330 162 Y C 0.339 176.184 175.900 -0.091 0.000 1.156 162 Y CA 0.150 58.150 58.100 -0.166 0.000 1.419 162 Y CB 0.848 39.213 38.460 -0.158 0.000 1.250 162 Y HN 0.122 nan 8.280 nan 0.000 0.540 163 V N 6.720 126.222 119.914 -0.687 0.000 2.448 163 V HA 0.693 4.805 4.120 -0.012 0.000 0.295 163 V C -0.254 175.536 176.094 -0.507 0.000 1.025 163 V CA -0.643 61.443 62.300 -0.357 0.000 0.859 163 V CB 1.111 32.835 31.823 -0.165 0.000 0.988 163 V HN 0.929 nan 8.190 nan 0.000 0.431 164 A N 4.128 126.889 122.820 -0.098 0.000 2.324 164 A HA 0.997 5.310 4.320 -0.012 0.000 0.330 164 A C -0.161 177.433 177.584 0.016 0.000 1.165 164 A CA -0.252 51.804 52.037 0.031 0.000 0.813 164 A CB 1.537 20.703 19.000 0.276 0.000 1.197 164 A HN 1.505 nan 8.150 nan 0.000 0.484 165 A N 0.949 123.775 122.820 0.010 0.000 2.465 165 A HA 0.832 5.144 4.320 -0.012 0.000 0.292 165 A C -0.240 177.354 177.584 0.016 0.000 1.041 165 A CA 0.163 52.202 52.037 0.003 0.000 0.718 165 A CB 1.286 20.278 19.000 -0.013 0.000 1.266 165 A HN 2.249 nan 8.150 nan 0.000 0.403 166 G N 0.087 108.897 108.800 0.017 0.000 2.677 166 G HA2 0.692 4.644 3.960 -0.012 0.000 0.291 166 G HA3 0.692 4.644 3.960 -0.012 0.000 0.291 166 G C -1.126 173.792 174.900 0.030 0.000 1.435 166 G CA -0.385 44.731 45.100 0.026 0.000 0.826 166 G HN 0.804 nan 8.290 nan 0.000 0.491 167 T N -0.349 114.226 114.554 0.035 0.000 2.893 167 T HA 0.696 5.039 4.350 -0.012 0.000 0.293 167 T C -1.148 173.577 174.700 0.042 0.000 1.027 167 T CA -0.532 61.594 62.100 0.043 0.000 0.988 167 T CB 1.911 70.803 68.868 0.039 0.000 1.043 167 T HN 0.916 nan 8.240 nan 0.000 0.461 168 V N 2.125 122.068 119.914 0.049 0.000 3.007 168 V HA 0.665 4.778 4.120 -0.012 0.000 0.311 168 V C -1.553 174.568 176.094 0.044 0.000 1.120 168 V CA -0.680 61.646 62.300 0.044 0.000 0.980 168 V CB 2.296 34.146 31.823 0.046 0.000 1.033 168 V HN 0.952 nan 8.190 nan 0.000 0.429 169 E N 3.282 123.504 120.200 0.037 0.000 2.238 169 E HA 0.833 5.175 4.350 -0.012 0.000 0.267 169 E C -1.023 175.596 176.600 0.031 0.000 0.887 169 E CA -0.776 55.645 56.400 0.034 0.000 0.769 169 E CB 2.238 31.956 29.700 0.030 0.000 1.187 169 E HN 1.006 nan 8.360 nan 0.000 0.416 170 A N 1.135 123.972 122.820 0.029 0.000 2.456 170 A HA 0.586 4.899 4.320 -0.012 0.000 0.288 170 A C 0.377 177.973 177.584 0.021 0.000 1.042 170 A CA -0.084 51.968 52.037 0.025 0.000 0.738 170 A CB 0.948 19.963 19.000 0.026 0.000 1.266 170 A HN 0.794 nan 8.150 nan 0.000 0.407 171 G N 0.998 109.808 108.800 0.018 0.000 2.258 171 G HA2 0.160 4.112 3.960 -0.012 0.000 0.274 171 G HA3 0.160 4.112 3.960 -0.012 0.000 0.274 171 G C 1.703 176.613 174.900 0.016 0.000 1.021 171 G CA 1.589 46.698 45.100 0.015 0.000 0.798 171 G HN 2.940 nan 8.290 nan 0.000 0.507 172 G N -2.878 105.933 108.800 0.019 0.000 2.175 172 G HA2 -0.061 3.892 3.960 -0.012 0.000 0.244 172 G HA3 -0.061 3.892 3.960 -0.012 0.000 0.244 172 G C 0.328 175.243 174.900 0.024 0.000 0.982 172 G CA 0.762 45.874 45.100 0.020 0.000 0.641 172 G HN 1.593 nan 8.290 nan 0.000 0.527 173 T N 1.835 116.405 114.554 0.027 0.000 2.829 173 T HA 0.597 4.939 4.350 -0.012 0.000 0.282 173 T C 0.134 174.858 174.700 0.040 0.000 0.990 173 T CA 0.340 62.460 62.100 0.034 0.000 1.028 173 T CB 1.640 70.526 68.868 0.031 0.000 0.951 173 T HN 0.211 nan 8.240 nan 0.000 0.460 174 T N 2.859 117.442 114.554 0.048 0.000 2.795 174 T HA 0.567 4.909 4.350 -0.012 0.000 0.282 174 T C -0.384 174.360 174.700 0.074 0.000 0.980 174 T CA -0.573 61.560 62.100 0.055 0.000 1.012 174 T CB 1.018 69.918 68.868 0.053 0.000 0.936 174 T HN 0.315 nan 8.240 nan 0.000 0.457 175 V N 3.465 123.429 119.914 0.082 0.000 2.483 175 V HA 0.477 4.589 4.120 -0.012 0.000 0.297 175 V C -0.004 176.162 176.094 0.121 0.000 1.027 175 V CA -0.761 61.610 62.300 0.119 0.000 0.855 175 V CB 2.044 33.937 31.823 0.118 0.000 0.995 175 V HN 0.977 nan 8.190 nan 0.000 0.424 176 T N 5.543 120.181 114.554 0.141 0.000 2.797 176 T HA 0.570 4.913 4.350 -0.012 0.000 0.279 176 T C -0.318 174.434 174.700 0.088 0.000 0.991 176 T CA -0.493 61.666 62.100 0.099 0.000 0.979 176 T CB 1.285 70.201 68.868 0.081 0.000 0.943 176 T HN 0.684 nan 8.240 nan 0.000 0.444 177 R N 2.415 122.913 120.500 -0.004 0.000 2.599 177 R HA 0.747 5.080 4.340 -0.012 0.000 0.295 177 R C -1.917 174.304 176.300 -0.132 0.000 0.963 177 R CA -0.570 55.405 56.100 -0.208 0.000 0.883 177 R CB 1.204 31.352 30.300 -0.253 0.000 1.171 177 R HN 0.456 nan 8.270 nan 0.000 0.450 178 V N 3.203 123.032 119.914 -0.142 0.000 2.686 178 V HA 0.405 4.518 4.120 -0.012 0.000 0.306 178 V C -0.692 175.407 176.094 0.008 0.000 1.065 178 V CA -0.715 61.566 62.300 -0.031 0.000 0.894 178 V CB 2.000 33.822 31.823 -0.001 0.000 1.004 178 V HN 0.975 nan 8.190 nan 0.000 0.424 179 S N 3.019 118.761 115.700 0.069 0.000 2.568 179 S HA 0.714 5.177 4.470 -0.012 0.000 0.302 179 S C -0.996 173.725 174.600 0.203 0.000 1.082 179 S CA -0.664 57.628 58.200 0.153 0.000 1.009 179 S CB 2.065 65.379 63.200 0.190 0.000 1.069 179 S HN 0.896 nan 8.310 nan 0.000 0.500 180 H N 0.827 119.983 119.070 0.144 0.000 2.589 180 H HA 0.590 5.139 4.556 -0.013 0.000 0.351 180 H C -1.487 173.972 175.328 0.217 0.000 1.074 180 H CA -0.474 55.660 56.048 0.143 0.000 1.203 180 H CB 1.927 31.741 29.762 0.088 0.000 1.558 180 H HN 0.679 nan 8.280 nan 0.000 0.522 181 S N 2.696 118.201 115.700 -0.325 0.000 2.502 181 S HA 0.412 4.875 4.470 -0.012 0.000 0.304 181 S C -0.710 173.883 174.600 -0.012 0.000 1.097 181 S CA -0.708 57.526 58.200 0.056 0.000 1.045 181 S CB 1.518 64.957 63.200 0.399 0.000 1.019 181 S HN 0.740 nan 8.310 nan 0.000 0.481 182 S N 2.253 118.095 115.700 0.237 0.000 2.677 182 S HA 0.647 5.110 4.470 -0.012 0.000 0.304 182 S C -0.682 174.152 174.600 0.391 0.000 1.108 182 S CA -1.094 57.278 58.200 0.287 0.000 0.944 182 S CB 1.427 64.801 63.200 0.290 0.000 1.127 182 S HN 0.675 nan 8.310 nan 0.000 0.511 183 R N 0.648 121.372 120.500 0.375 0.000 2.229 183 R HA 0.298 4.631 4.340 -0.012 0.000 0.332 183 R C -0.857 175.539 176.300 0.161 0.000 0.989 183 R CA -0.085 56.203 56.100 0.313 0.000 0.842 183 R CB 0.663 31.189 30.300 0.376 0.000 1.119 183 R HN 0.911 nan 8.270 nan 0.000 0.456 184 E N 4.217 124.474 120.200 0.094 0.000 2.969 184 E HA 0.239 4.582 4.350 -0.012 0.000 0.213 184 E C 0.099 176.720 176.600 0.034 0.000 1.107 184 E CA 0.128 56.567 56.400 0.064 0.000 1.007 184 E CB 0.437 30.168 29.700 0.051 0.000 1.326 184 E HN 1.011 nan 8.360 nan 0.000 0.432 185 G N 3.306 112.133 108.800 0.044 0.000 2.523 185 G HA2 -0.393 3.559 3.960 -0.012 0.000 0.271 185 G HA3 -0.393 3.559 3.960 -0.012 0.000 0.271 185 G C 0.464 175.373 174.900 0.015 0.000 1.146 185 G CA 0.246 45.361 45.100 0.025 0.000 0.961 185 G HN 0.599 nan 8.290 nan 0.000 0.549 186 E N 1.169 121.359 120.200 -0.018 0.000 2.368 186 E HA 0.575 4.917 4.350 -0.012 0.000 0.188 186 E C 0.568 177.110 176.600 -0.095 0.000 1.061 186 E CA 0.538 56.911 56.400 -0.044 0.000 0.933 186 E CB 0.210 29.870 29.700 -0.066 0.000 1.091 186 E HN 1.470 nan 8.360 nan 0.000 0.458 187 A N 0.353 123.122 122.820 -0.085 0.000 2.556 187 A HA 0.516 4.829 4.320 -0.012 0.000 0.294 187 A C -0.407 177.096 177.584 -0.135 0.000 1.091 187 A CA -0.745 51.210 52.037 -0.137 0.000 0.704 187 A CB 1.697 20.603 19.000 -0.156 0.000 1.300 187 A HN 0.092 nan 8.150 nan 0.000 0.406 188 T N 1.259 115.685 114.554 -0.213 0.000 2.884 188 T HA 0.393 4.735 4.350 -0.012 0.000 0.298 188 T C 0.295 174.943 174.700 -0.087 0.000 0.998 188 T CA 0.261 62.214 62.100 -0.245 0.000 1.124 188 T CB 0.211 68.937 68.868 -0.237 0.000 0.931 188 T HN 0.593 nan 8.240 nan 0.000 0.531 189 R N 3.557 124.078 120.500 0.035 0.000 2.198 189 R HA 0.468 4.800 4.340 -0.012 0.000 0.339 189 R C -0.897 175.494 176.300 0.151 0.000 1.020 189 R CA -0.449 55.700 56.100 0.082 0.000 0.864 189 R CB -0.258 30.109 30.300 0.112 0.000 1.105 189 R HN 0.690 nan 8.270 nan 0.000 0.463 190 I N 3.033 123.688 120.570 0.141 0.000 2.330 190 I HA 0.328 4.490 4.170 -0.012 0.000 0.289 190 I C -0.733 175.507 176.117 0.205 0.000 1.001 190 I CA -0.531 60.893 61.300 0.207 0.000 1.193 190 I CB 0.954 39.086 38.000 0.221 0.000 1.345 190 I HN 0.735 nan 8.210 nan 0.000 0.461 191 E N 6.686 127.024 120.200 0.230 0.000 2.151 191 E HA 0.544 4.886 4.350 -0.012 0.000 0.275 191 E C -1.733 175.013 176.600 0.243 0.000 0.936 191 E CA -0.673 55.855 56.400 0.215 0.000 0.777 191 E CB 1.614 31.466 29.700 0.253 0.000 1.108 191 E HN 0.462 nan 8.360 nan 0.000 0.401 192 V N 5.151 125.171 119.914 0.177 0.000 2.531 192 V HA 0.334 4.446 4.120 -0.012 0.000 0.301 192 V C -0.534 175.567 176.094 0.013 0.000 1.034 192 V CA -0.807 61.547 62.300 0.091 0.000 0.865 192 V CB 1.580 33.429 31.823 0.042 0.000 0.995 192 V HN 0.742 nan 8.190 nan 0.000 0.424 193 H N 3.368 122.364 119.070 -0.124 0.000 2.529 193 H HA 0.610 5.159 4.556 -0.012 0.000 0.348 193 H C -1.593 173.608 175.328 -0.211 0.000 1.152 193 H CA -0.399 55.634 56.048 -0.025 0.000 1.202 193 H CB 2.490 32.348 29.762 0.159 0.000 1.562 193 H HN 0.584 nan 8.280 nan 0.000 0.515 194 Y N 1.194 121.587 120.300 0.154 0.000 2.462 194 Y HA 0.359 4.902 4.550 -0.011 0.000 0.346 194 Y C -0.357 175.680 175.900 0.230 0.000 0.976 194 Y CA -0.878 57.321 58.100 0.165 0.000 1.044 194 Y CB 1.916 40.457 38.460 0.135 0.000 1.230 194 Y HN 0.253 nan 8.280 nan 0.000 0.455 195 L N 3.959 125.395 121.223 0.354 0.000 2.349 195 L HA 0.672 5.005 4.340 -0.012 0.000 0.278 195 L C -1.114 175.902 176.870 0.244 0.000 0.996 195 L CA -1.038 53.972 54.840 0.283 0.000 0.825 195 L CB 1.581 43.758 42.059 0.196 0.000 1.243 195 L HN 0.328 nan 8.230 nan 0.000 0.412 196 V N 2.516 122.575 119.914 0.242 0.000 2.417 196 V HA 0.844 4.956 4.120 -0.012 0.000 0.291 196 V C 0.097 176.269 176.094 0.130 0.000 1.024 196 V CA -0.322 62.084 62.300 0.177 0.000 0.861 196 V CB 1.463 33.398 31.823 0.187 0.000 0.985 196 V HN 0.887 nan 8.190 nan 0.000 0.436 197 A N 3.529 126.405 122.820 0.095 0.000 2.539 197 A HA 1.032 5.344 4.320 -0.012 0.000 0.296 197 A C -0.231 177.386 177.584 0.055 0.000 1.073 197 A CA -0.091 51.989 52.037 0.072 0.000 0.700 197 A CB 2.246 21.285 19.000 0.064 0.000 1.296 197 A HN 1.322 nan 8.150 nan 0.000 0.405 198 G N 0.092 108.919 108.800 0.045 0.000 2.646 198 G HA2 0.565 4.518 3.960 -0.012 0.000 0.291 198 G HA3 0.565 4.518 3.960 -0.012 0.000 0.291 198 G C -2.724 172.194 174.900 0.030 0.000 1.445 198 G CA -0.833 44.288 45.100 0.035 0.000 0.814 198 G HN 0.300 nan 8.290 nan 0.000 0.495 199 P HA -0.055 nan 4.420 nan 0.000 0.216 199 P C 0.866 178.178 177.300 0.019 0.000 1.153 199 P CA 1.347 64.459 63.100 0.020 0.000 0.858 199 P CB 0.365 32.075 31.700 0.017 0.000 0.789 200 D N -1.737 118.675 120.400 0.019 0.000 2.277 200 D HA -0.005 4.627 4.640 -0.012 0.000 0.209 200 D C 1.914 178.226 176.300 0.020 0.000 0.970 200 D CA 0.702 54.713 54.000 0.017 0.000 0.874 200 D CB -0.208 40.601 40.800 0.015 0.000 0.982 200 D HN 0.348 nan 8.370 nan 0.000 0.504 201 R N 0.385 120.900 120.500 0.025 0.000 2.290 201 R HA 0.360 4.692 4.340 -0.012 0.000 0.197 201 R C 1.274 177.594 176.300 0.035 0.000 0.913 201 R CA 0.553 56.671 56.100 0.030 0.000 1.040 201 R CB 0.080 30.401 30.300 0.035 0.000 0.992 201 R HN 0.005 nan 8.270 nan 0.000 0.500 202 G N 1.585 110.405 108.800 0.034 0.000 2.562 202 G HA2 -0.273 3.679 3.960 -0.012 0.000 0.250 202 G HA3 -0.273 3.679 3.960 -0.012 0.000 0.250 202 G C -0.485 174.443 174.900 0.047 0.000 1.269 202 G CA -0.032 45.089 45.100 0.035 0.000 0.919 202 G HN 0.179 nan 8.290 nan 0.000 0.574 203 I N 1.783 122.381 120.570 0.047 0.000 2.441 203 I HA 0.579 4.741 4.170 -0.012 0.000 0.295 203 I C 0.651 176.805 176.117 0.062 0.000 0.994 203 I CA -0.095 61.242 61.300 0.062 0.000 1.144 203 I CB 2.092 40.124 38.000 0.053 0.000 1.314 203 I HN 0.933 nan 8.210 nan 0.000 0.445 204 T N 1.220 115.827 114.554 0.088 0.000 2.907 204 T HA 0.414 4.757 4.350 -0.012 0.000 0.292 204 T C -0.868 173.819 174.700 -0.021 0.000 1.043 204 T CA -0.755 61.360 62.100 0.024 0.000 1.003 204 T CB 2.093 71.001 68.868 0.066 0.000 1.084 204 T HN 0.595 nan 8.240 nan 0.000 0.483 205 H N 1.452 120.327 119.070 -0.325 0.000 2.495 205 H HA 0.439 4.988 4.556 -0.012 0.000 0.348 205 H C -1.118 173.856 175.328 -0.590 0.000 1.113 205 H CA -0.588 55.316 56.048 -0.240 0.000 1.195 205 H CB 1.272 30.994 29.762 -0.066 0.000 1.521 205 H HN 0.753 nan 8.280 nan 0.000 0.509 206 H N 2.609 121.408 119.070 -0.451 0.000 2.865 206 H HA 0.258 4.808 4.556 -0.011 0.000 0.372 206 H C -0.611 174.464 175.328 -0.422 0.000 1.173 206 H CA -0.801 55.026 56.048 -0.370 0.000 1.147 206 H CB 2.684 32.329 29.762 -0.196 0.000 1.805 206 H HN 0.765 nan 8.280 nan 0.000 0.553 207 E N 0.666 120.740 120.200 -0.210 0.000 2.366 207 E HA 0.476 4.819 4.350 -0.012 0.000 0.278 207 E C -1.298 175.231 176.600 -0.118 0.000 0.923 207 E CA -1.017 55.216 56.400 -0.277 0.000 0.761 207 E CB 3.049 32.352 29.700 -0.663 0.000 1.231 207 E HN 0.722 nan 8.360 nan 0.000 0.443 208 E N 0.927 121.079 120.200 -0.081 0.000 2.393 208 E HA 0.640 4.982 4.350 -0.012 0.000 0.273 208 E C -1.357 175.133 176.600 -0.183 0.000 0.918 208 E CA -1.137 55.174 56.400 -0.149 0.000 0.773 208 E CB 2.255 31.890 29.700 -0.107 0.000 1.275 208 E HN 0.339 nan 8.360 nan 0.000 0.451 209 S N 0.815 116.304 115.700 -0.351 0.000 2.572 209 S HA 0.395 4.858 4.470 -0.012 0.000 0.274 209 S C -1.597 172.769 174.600 -0.392 0.000 1.150 209 S CA -0.605 57.464 58.200 -0.219 0.000 0.944 209 S CB 0.920 64.066 63.200 -0.091 0.000 1.071 209 S HN 0.571 nan 8.310 nan 0.000 0.479 210 H N 2.386 121.456 119.070 0.001 0.000 2.821 210 H HA 0.451 5.000 4.556 -0.013 0.000 0.373 210 H C -0.602 174.702 175.328 -0.040 0.000 1.165 210 H CA -0.798 55.248 56.048 -0.003 0.000 1.154 210 H CB 1.664 31.444 29.762 0.029 0.000 1.765 210 H HN 0.486 nan 8.280 nan 0.000 0.549 211 R N 1.959 122.507 120.500 0.080 0.000 2.229 211 R HA 0.424 4.757 4.340 -0.012 0.000 0.332 211 R C -0.303 175.899 176.300 -0.163 0.000 0.989 211 R CA -0.402 55.672 56.100 -0.043 0.000 0.842 211 R CB 0.750 31.029 30.300 -0.035 0.000 1.119 211 R HN 0.404 nan 8.270 nan 0.000 0.456 212 I N 2.627 122.961 120.570 -0.394 0.000 2.339 212 I HA 0.206 4.368 4.170 -0.012 0.000 0.290 212 I C 0.173 175.925 176.117 -0.608 0.000 0.994 212 I CA -0.669 60.184 61.300 -0.745 0.000 1.191 212 I CB 2.019 39.094 38.000 -1.541 0.000 1.343 212 I HN 0.434 nan 8.210 nan 0.000 0.458 213 T N 7.116 121.394 114.554 -0.461 0.000 2.851 213 T HA 0.283 4.625 4.350 -0.012 0.000 0.298 213 T C 0.529 175.092 174.700 -0.227 0.000 0.977 213 T CA -0.263 61.552 62.100 -0.475 0.000 1.126 213 T CB 0.559 68.861 68.868 -0.942 0.000 0.916 213 T HN 0.345 nan 8.240 nan 0.000 0.529 214 L N 4.529 125.689 121.223 -0.105 0.000 2.480 214 L HA 0.282 4.615 4.340 -0.012 0.000 0.243 214 L C -0.237 176.684 176.870 0.084 0.000 1.315 214 L CA -0.471 54.467 54.840 0.163 0.000 1.231 214 L CB -0.881 41.258 42.059 0.134 0.000 1.444 214 L HN 0.543 nan 8.230 nan 0.000 0.409 215 F N 0.366 120.423 119.950 0.180 0.000 2.518 215 F HA 0.079 4.598 4.527 -0.013 0.000 0.359 215 F C 1.618 177.490 175.800 0.120 0.000 1.118 215 F CA -0.363 57.619 58.000 -0.030 0.000 1.287 215 F CB 0.471 39.166 39.000 -0.508 0.000 1.132 215 F HN 0.286 nan 8.300 nan 0.000 0.587 216 T N 0.069 114.734 114.554 0.184 0.000 2.788 216 T HA 0.183 4.525 4.350 -0.012 0.000 0.287 216 T C 1.416 176.039 174.700 -0.128 0.000 1.007 216 T CA -0.687 61.426 62.100 0.022 0.000 1.005 216 T CB 0.879 69.720 68.868 -0.044 0.000 1.012 216 T HN 0.747 nan 8.240 nan 0.000 0.530 217 R N 0.687 120.785 120.500 -0.670 0.000 2.105 217 R HA -0.141 4.192 4.340 -0.012 0.000 0.239 217 R C 2.079 178.281 176.300 -0.164 0.000 1.135 217 R CA 1.921 57.644 56.100 -0.629 0.000 0.967 217 R CB -0.264 29.465 30.300 -0.953 0.000 0.861 217 R HN 0.841 nan 8.270 nan 0.000 0.442 218 E N 0.557 120.661 120.200 -0.160 0.000 2.208 218 E HA -0.189 4.153 4.350 -0.012 0.000 0.193 218 E C 1.850 178.398 176.600 -0.085 0.000 0.988 218 E CA 0.884 57.229 56.400 -0.093 0.000 0.828 218 E CB -0.362 29.294 29.700 -0.073 0.000 0.763 218 E HN 0.567 nan 8.360 nan 0.000 0.478 219 Q N 0.040 119.780 119.800 -0.100 0.000 2.096 219 Q HA -0.165 4.167 4.340 -0.012 0.000 0.204 219 Q C 1.943 177.784 176.000 -0.265 0.000 0.982 219 Q CA 1.680 57.384 55.803 -0.164 0.000 0.850 219 Q CB -0.350 28.307 28.738 -0.134 0.000 0.901 219 Q HN 0.366 nan 8.270 nan 0.000 0.422 220 Y N 0.920 121.068 120.300 -0.254 0.000 2.163 220 Y HA -0.169 4.373 4.550 -0.013 0.000 0.288 220 Y C 2.194 177.931 175.900 -0.271 0.000 1.136 220 Y CA 1.179 59.055 58.100 -0.373 0.000 1.147 220 Y CB -0.121 37.857 38.460 -0.803 0.000 0.987 220 Y HN 0.129 nan 8.280 nan 0.000 0.509 221 E N 0.062 120.179 120.200 -0.139 0.000 2.097 221 E HA -0.319 4.023 4.350 -0.012 0.000 0.196 221 E C 2.246 178.855 176.600 0.015 0.000 1.000 221 E CA 1.649 58.004 56.400 -0.075 0.000 0.804 221 E CB -0.233 29.440 29.700 -0.045 0.000 0.740 221 E HN 0.397 nan 8.360 nan 0.000 0.454 222 R N 0.868 121.352 120.500 -0.027 0.000 2.092 222 R HA -0.098 4.234 4.340 -0.012 0.000 0.231 222 R C 2.229 178.504 176.300 -0.041 0.000 1.119 222 R CA 1.339 57.420 56.100 -0.032 0.000 0.970 222 R CB -0.246 30.019 30.300 -0.058 0.000 0.864 222 R HN 0.127 nan 8.270 nan 0.000 0.440 223 A N 0.571 123.343 122.820 -0.080 0.000 1.883 223 A HA -0.156 4.156 4.320 -0.012 0.000 0.217 223 A C 1.983 179.509 177.584 -0.096 0.000 1.186 223 A CA 1.471 53.425 52.037 -0.139 0.000 0.624 223 A CB -0.865 17.988 19.000 -0.245 0.000 0.822 223 A HN 0.421 nan 8.150 nan 0.000 0.444 224 F N 0.571 120.445 119.950 -0.126 0.000 2.095 224 F HA -0.158 4.361 4.527 -0.013 0.000 0.298 224 F C 2.844 178.614 175.800 -0.051 0.000 1.104 224 F CA 2.048 60.005 58.000 -0.071 0.000 1.232 224 F CB -0.913 38.057 39.000 -0.050 0.000 0.987 224 F HN 0.156 nan 8.300 nan 0.000 0.475 225 T N -0.401 114.238 114.554 0.142 0.000 2.746 225 T HA -0.165 4.177 4.350 -0.012 0.000 0.267 225 T C 2.212 176.925 174.700 0.021 0.000 1.039 225 T CA 1.292 63.435 62.100 0.071 0.000 1.142 225 T CB -0.653 68.242 68.868 0.044 0.000 0.866 225 T HN 0.285 nan 8.240 nan 0.000 0.444 226 A N 1.052 123.865 122.820 -0.012 0.000 2.067 226 A HA 0.285 4.597 4.320 -0.012 0.000 0.219 226 A C 2.316 179.871 177.584 -0.049 0.000 1.158 226 A CA 1.457 53.471 52.037 -0.038 0.000 0.661 226 A CB -0.602 18.361 19.000 -0.062 0.000 0.801 226 A HN 0.493 nan 8.150 nan 0.000 0.452 227 A N -1.961 120.824 122.820 -0.059 0.000 2.275 227 A HA 0.439 4.751 4.320 -0.012 0.000 0.212 227 A C 1.666 179.233 177.584 -0.028 0.000 1.201 227 A CA 1.071 53.064 52.037 -0.074 0.000 0.843 227 A CB -0.738 18.176 19.000 -0.144 0.000 0.873 227 A HN 1.790 nan 8.150 nan 0.000 0.492 228 G N -1.171 107.629 108.800 0.001 0.000 2.141 228 G HA2 -0.195 3.757 3.960 -0.012 0.000 0.242 228 G HA3 -0.195 3.757 3.960 -0.012 0.000 0.242 228 G C 0.004 174.934 174.900 0.050 0.000 0.982 228 G CA 0.271 45.382 45.100 0.019 0.000 0.662 228 G HN 0.454 nan 8.290 nan 0.000 0.527 229 L N 1.590 122.865 121.223 0.086 0.000 2.343 229 L HA 0.650 4.982 4.340 -0.012 0.000 0.275 229 L C 1.148 178.109 176.870 0.152 0.000 1.056 229 L CA -0.420 54.507 54.840 0.146 0.000 0.804 229 L CB 1.694 43.909 42.059 0.260 0.000 1.203 229 L HN 0.341 nan 8.230 nan 0.000 0.440 230 S N 1.309 117.078 115.700 0.115 0.000 2.565 230 S HA 0.521 4.983 4.470 -0.012 0.000 0.274 230 S C -0.447 174.192 174.600 0.064 0.000 1.309 230 S CA -0.737 57.510 58.200 0.079 0.000 1.043 230 S CB 1.894 65.125 63.200 0.051 0.000 0.939 230 S HN 0.414 nan 8.310 nan 0.000 0.504 231 V N 2.129 122.046 119.914 0.004 0.000 2.604 231 V HA 0.684 4.797 4.120 -0.012 0.000 0.305 231 V C -0.726 175.338 176.094 -0.050 0.000 1.043 231 V CA -0.588 61.626 62.300 -0.144 0.000 0.888 231 V CB 1.552 33.202 31.823 -0.289 0.000 0.995 231 V HN 1.133 nan 8.190 nan 0.000 0.429 232 E N 5.200 125.375 120.200 -0.041 0.000 2.317 232 E HA 0.500 4.843 4.350 -0.012 0.000 0.270 232 E C -2.060 174.596 176.600 0.094 0.000 0.885 232 E CA -0.786 55.638 56.400 0.041 0.000 0.760 232 E CB 2.285 31.993 29.700 0.014 0.000 1.227 232 E HN 0.638 nan 8.360 nan 0.000 0.434 233 F N 4.158 124.054 119.950 -0.091 0.000 2.458 233 F HA 0.519 5.039 4.527 -0.013 0.000 0.336 233 F C -0.914 174.753 175.800 -0.221 0.000 1.114 233 F CA -0.796 57.019 58.000 -0.309 0.000 0.987 233 F CB 1.297 40.113 39.000 -0.307 0.000 1.130 233 F HN 0.370 nan 8.300 nan 0.000 0.458 234 M N 7.953 126.884 119.600 -1.114 0.000 2.181 234 M HA 0.357 4.829 4.480 -0.012 0.000 0.323 234 M C -2.526 173.003 176.300 -1.284 0.000 1.004 234 M CA -1.949 52.824 55.300 -0.879 0.000 0.941 234 M CB 1.680 33.995 32.600 -0.475 0.000 1.579 234 M HN 0.298 nan 8.290 nan 0.000 0.427 235 P HA 0.208 nan 4.420 nan 0.000 0.269 235 P C 0.715 177.803 177.300 -0.354 0.000 1.215 235 P CA 0.730 63.518 63.100 -0.521 0.000 0.780 235 P CB 0.738 32.345 31.700 -0.155 0.000 0.898 236 G N 0.694 109.360 108.800 -0.224 0.000 3.692 236 G HA2 0.150 4.103 3.960 -0.012 0.000 0.265 236 G HA3 0.150 4.103 3.960 -0.012 0.000 0.265 236 G C 0.455 175.236 174.900 -0.199 0.000 1.733 236 G CA 0.303 45.308 45.100 -0.159 0.000 1.144 236 G HN 1.048 nan 8.290 nan 0.000 0.602 237 G N 0.324 109.003 108.800 -0.201 0.000 2.645 237 G HA2 0.123 4.075 3.960 -0.012 0.000 0.246 237 G HA3 0.123 4.075 3.960 -0.012 0.000 0.246 237 G C -0.771 174.039 174.900 -0.151 0.000 1.322 237 G CA 0.911 45.894 45.100 -0.194 0.000 0.898 237 G HN 1.206 nan 8.290 nan 0.000 0.573 238 P HA 0.105 nan 4.420 nan 0.000 0.216 238 P C 1.580 178.810 177.300 -0.116 0.000 1.153 238 P CA 2.108 65.135 63.100 -0.121 0.000 0.848 238 P CB 0.045 31.678 31.700 -0.111 0.000 0.787 239 S N -2.595 113.032 115.700 -0.122 0.000 2.650 239 S HA 0.438 4.901 4.470 -0.012 0.000 0.240 239 S C 1.336 175.821 174.600 -0.192 0.000 1.007 239 S CA 0.256 58.397 58.200 -0.097 0.000 0.984 239 S CB 0.438 63.636 63.200 -0.003 0.000 0.910 239 S HN 0.316 nan 8.310 nan 0.000 0.509 240 G N 2.458 111.133 108.800 -0.209 0.000 2.213 240 G HA2 -0.267 3.685 3.960 -0.012 0.000 0.236 240 G HA3 -0.267 3.685 3.960 -0.012 0.000 0.236 240 G C 0.729 175.406 174.900 -0.372 0.000 0.991 240 G CA -0.097 44.909 45.100 -0.157 0.000 0.629 240 G HN 0.490 nan 8.290 nan 0.000 0.517 241 R N 0.868 120.945 120.500 -0.704 0.000 2.334 241 R HA 0.486 4.819 4.340 -0.012 0.000 0.220 241 R C 1.562 177.615 176.300 -0.413 0.000 0.917 241 R CA 0.790 56.367 56.100 -0.872 0.000 1.073 241 R CB 0.174 29.787 30.300 -1.146 0.000 1.056 241 R HN 1.487 nan 8.270 nan 0.000 0.506 242 G N 0.937 109.551 108.800 -0.310 0.000 2.681 242 G HA2 -0.205 3.747 3.960 -0.012 0.000 0.220 242 G HA3 -0.205 3.747 3.960 -0.012 0.000 0.220 242 G C -1.355 173.339 174.900 -0.343 0.000 1.353 242 G CA -0.681 44.190 45.100 -0.382 0.000 0.872 242 G HN 0.111 nan 8.290 nan 0.000 0.557 243 L N -1.527 119.393 121.223 -0.505 0.000 2.549 243 L HA 0.797 5.130 4.340 -0.012 0.000 0.259 243 L C -1.130 175.527 176.870 -0.356 0.000 0.934 243 L CA -0.740 53.930 54.840 -0.283 0.000 0.865 243 L CB 1.816 43.738 42.059 -0.228 0.000 1.352 243 L HN 0.618 nan 8.230 nan 0.000 0.410 244 F N 1.550 121.518 119.950 0.029 0.000 2.422 244 F HA 0.755 5.274 4.527 -0.013 0.000 0.333 244 F C 0.627 176.376 175.800 -0.085 0.000 1.095 244 F CA -0.265 57.691 58.000 -0.073 0.000 1.038 244 F CB 2.143 41.029 39.000 -0.190 0.000 1.156 244 F HN 0.497 nan 8.300 nan 0.000 0.483 245 T N -0.338 114.220 114.554 0.006 0.000 2.893 245 T HA 0.867 5.209 4.350 -0.012 0.000 0.291 245 T C -0.408 174.273 174.700 -0.032 0.000 1.028 245 T CA -0.958 61.151 62.100 0.015 0.000 0.995 245 T CB 1.782 70.574 68.868 -0.127 0.000 1.051 245 T HN 0.874 nan 8.240 nan 0.000 0.470 246 G N 1.668 110.580 108.800 0.188 0.000 2.662 246 G HA2 0.646 4.599 3.960 -0.012 0.000 0.302 246 G HA3 0.646 4.599 3.960 -0.012 0.000 0.302 246 G C -1.435 173.554 174.900 0.148 0.000 1.389 246 G CA -1.015 44.257 45.100 0.287 0.000 0.998 246 G HN 0.869 nan 8.290 nan 0.000 0.502 247 L N 2.757 124.036 121.223 0.092 0.000 2.362 247 L HA 0.474 4.806 4.340 -0.012 0.000 0.275 247 L C -2.180 174.739 176.870 0.081 0.000 0.998 247 L CA -2.266 52.611 54.840 0.062 0.000 0.820 247 L CB 2.899 44.974 42.059 0.027 0.000 1.270 247 L HN 0.305 nan 8.230 nan 0.000 0.415 248 P HA 0.164 nan 4.420 nan 0.000 0.269 248 P C 0.691 178.021 177.300 0.051 0.000 1.215 248 P CA 0.341 63.479 63.100 0.062 0.000 0.780 248 P CB 1.086 32.818 31.700 0.054 0.000 0.898 249 G N -0.557 108.268 108.800 0.041 0.000 2.205 249 G HA2 0.011 3.963 3.960 -0.012 0.000 0.180 249 G HA3 0.011 3.963 3.960 -0.012 0.000 0.180 249 G C 0.337 175.256 174.900 0.032 0.000 1.004 249 G CA 0.082 45.202 45.100 0.033 0.000 0.670 249 G HN 0.819 nan 8.290 nan 0.000 0.496 250 A N 0.000 122.843 122.820 0.038 0.000 2.254 250 A HA 0.000 4.313 4.320 -0.012 0.000 0.244 250 A CA 0.000 52.057 52.037 0.034 0.000 0.836 250 A CB 0.000 19.027 19.000 0.045 0.000 0.831 250 A HN 0.000 nan 8.150 nan 0.000 0.486