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 3blx_1_E DATA FIRST_RESID 8 DATA SEQUENCE RTLPKKYGGR FTVTLIPGDG VGKEITDSVR TIFEAENIPI DWETINIKQX DATA SEQUENCE DHKEGVYEAV ESLKRNKIGL KGLWHTPADQ TGHGSLNVAL RKQLDIYANV DATA SEQUENCE ALFKSLKGVK TRIPDIDLIV IRENTEGEFS GLEHESVPGV VESLKVMTRP DATA SEQUENCE KTERIARFAF DFAKKYNRKS VTAVHKANIM KLGDGLFRNI ITEIGQKEYP DATA SEQUENCE DIDVSSIIVD NASMQAVAKP HQFDVLVTPS MYGTILGNIG AALIGGPGLV DATA SEQUENCE AGANFGRDYA VFEPGSRHVG LDIKGQNVAN PTAMILSSTL MLNHLGLNEY DATA SEQUENCE ATRISKAVHE TIAEGKHTTR DIGGSSSTTD FTNEIINKLS TM 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 8 R HA 0.000 nan 4.340 nan 0.000 0.208 8 R C 0.000 176.303 176.300 0.005 0.000 0.893 8 R CA 0.000 56.105 56.100 0.008 0.000 0.921 8 R CB 0.000 30.311 30.300 0.018 0.000 0.687 9 T N -0.755 113.798 114.554 -0.002 0.000 3.169 9 T HA 0.394 4.743 4.350 -0.001 0.000 0.250 9 T C 0.465 175.158 174.700 -0.012 0.000 1.111 9 T CA -0.131 61.957 62.100 -0.020 0.000 1.010 9 T CB 0.019 68.877 68.868 -0.016 0.000 0.984 9 T HN 0.168 nan 8.240 nan 0.000 0.537 10 L N 1.238 122.465 121.223 0.007 0.000 2.352 10 L HA 0.535 4.875 4.340 -0.001 0.000 0.269 10 L C -2.271 174.629 176.870 0.050 0.000 1.034 10 L CA -3.035 51.823 54.840 0.030 0.000 0.806 10 L CB 1.535 43.608 42.059 0.023 0.000 1.244 10 L HN -0.054 nan 8.230 nan 0.000 0.447 11 P HA 0.002 nan 4.420 nan 0.000 0.268 11 P C -0.971 176.391 177.300 0.104 0.000 1.204 11 P CA -0.266 62.922 63.100 0.146 0.000 0.768 11 P CB 0.395 32.227 31.700 0.221 0.000 0.842 12 K N 3.432 123.865 120.400 0.055 0.000 2.453 12 K HA 0.054 4.373 4.320 -0.001 0.000 0.280 12 K C -0.155 176.329 176.600 -0.193 0.000 1.045 12 K CA 0.718 56.946 56.287 -0.098 0.000 1.059 12 K CB -0.066 32.410 32.500 -0.041 0.000 0.901 12 K HN 0.267 nan 8.250 nan 0.000 0.475 13 K N 4.769 124.865 120.400 -0.506 0.000 2.619 13 K HA 0.195 4.515 4.320 -0.001 0.000 0.251 13 K C -1.786 174.399 176.600 -0.692 0.000 0.987 13 K CA -0.578 55.373 56.287 -0.560 0.000 0.844 13 K CB 0.662 32.837 32.500 -0.543 0.000 1.237 13 K HN 0.575 nan 8.250 nan 0.000 0.447 14 Y N 1.052 121.261 120.300 -0.152 0.000 2.328 14 Y HA 0.323 4.872 4.550 -0.002 0.000 0.336 14 Y C 1.022 176.842 175.900 -0.133 0.000 0.960 14 Y CA -0.482 57.550 58.100 -0.113 0.000 1.134 14 Y CB 2.355 40.773 38.460 -0.069 0.000 1.166 14 Y HN 0.899 nan 8.280 nan 0.000 0.464 15 G N 2.072 110.893 108.800 0.036 0.000 2.366 15 G HA2 -0.040 3.919 3.960 -0.001 0.000 0.299 15 G HA3 -0.040 3.919 3.960 -0.001 0.000 0.299 15 G C 1.036 175.888 174.900 -0.080 0.000 1.020 15 G CA 0.724 45.813 45.100 -0.017 0.000 1.026 15 G HN 1.716 nan 8.290 nan 0.000 0.512 16 G N -1.418 107.284 108.800 -0.163 0.000 2.225 16 G HA2 -0.289 3.671 3.960 -0.001 0.000 0.254 16 G HA3 -0.289 3.671 3.960 -0.001 0.000 0.254 16 G C 0.509 175.223 174.900 -0.309 0.000 0.988 16 G CA 0.820 45.792 45.100 -0.213 0.000 0.625 16 G HN 1.057 nan 8.290 nan 0.000 0.527 17 R N -0.151 120.188 120.500 -0.268 0.000 2.294 17 R HA 0.571 4.911 4.340 -0.001 0.000 0.319 17 R C -0.593 175.520 176.300 -0.312 0.000 0.984 17 R CA -0.594 55.368 56.100 -0.229 0.000 0.861 17 R CB 0.635 30.881 30.300 -0.091 0.000 1.104 17 R HN 0.113 nan 8.270 nan 0.000 0.451 18 F N 0.667 120.541 119.950 -0.126 0.000 2.396 18 F HA 0.172 4.699 4.527 -0.000 0.000 0.343 18 F C 1.044 176.764 175.800 -0.134 0.000 1.104 18 F CA -0.091 57.831 58.000 -0.131 0.000 1.161 18 F CB 1.348 40.271 39.000 -0.129 0.000 1.146 18 F HN 0.267 nan 8.300 nan 0.000 0.522 19 T N 3.699 118.308 114.554 0.091 0.000 2.738 19 T HA 0.446 4.795 4.350 -0.001 0.000 0.298 19 T C -0.504 174.242 174.700 0.077 0.000 0.962 19 T CA -0.529 61.605 62.100 0.056 0.000 0.972 19 T CB 0.687 69.599 68.868 0.073 0.000 0.928 19 T HN 0.504 nan 8.240 nan 0.000 0.474 20 V N 2.802 122.741 119.914 0.042 0.000 2.628 20 V HA 0.630 4.749 4.120 -0.001 0.000 0.306 20 V C 0.165 176.389 176.094 0.215 0.000 1.045 20 V CA -0.611 61.757 62.300 0.114 0.000 0.905 20 V CB 1.729 33.605 31.823 0.087 0.000 0.997 20 V HN 0.770 nan 8.190 nan 0.000 0.436 21 T N 7.096 121.758 114.554 0.180 0.000 2.902 21 T HA 0.400 4.749 4.350 -0.001 0.000 0.301 21 T C -0.408 174.409 174.700 0.196 0.000 1.012 21 T CA 0.485 62.681 62.100 0.161 0.000 1.151 21 T CB 0.523 69.445 68.868 0.090 0.000 0.946 21 T HN 0.752 nan 8.240 nan 0.000 0.542 22 L N 5.321 126.638 121.223 0.157 0.000 2.343 22 L HA 0.600 4.939 4.340 -0.001 0.000 0.278 22 L C -1.067 175.790 176.870 -0.020 0.000 0.996 22 L CA -0.399 54.462 54.840 0.035 0.000 0.831 22 L CB 1.040 43.055 42.059 -0.073 0.000 1.232 22 L HN 0.619 nan 8.230 nan 0.000 0.413 23 I N 7.943 128.486 120.570 -0.045 0.000 2.464 23 I HA 0.340 4.509 4.170 -0.001 0.000 0.277 23 I C -1.718 174.319 176.117 -0.133 0.000 1.040 23 I CA -1.418 59.869 61.300 -0.021 0.000 1.153 23 I CB 1.601 39.640 38.000 0.065 0.000 1.274 23 I HN 0.496 nan 8.210 nan 0.000 0.469 24 P HA 0.070 nan 4.420 nan 0.000 0.218 24 P C 0.905 177.900 177.300 -0.508 0.000 1.152 24 P CA 0.856 63.772 63.100 -0.306 0.000 0.826 24 P CB 0.416 31.965 31.700 -0.252 0.000 0.790 25 G N 0.141 108.498 108.800 -0.737 0.000 2.466 25 G HA2 -0.137 3.823 3.960 -0.001 0.000 0.218 25 G HA3 -0.137 3.823 3.960 -0.001 0.000 0.218 25 G C -0.770 173.456 174.900 -1.124 0.000 1.237 25 G CA 0.066 44.141 45.100 -1.709 0.000 0.954 25 G HN 0.427 nan 8.290 nan 0.000 0.580 26 D N 0.382 120.114 120.400 -1.113 0.000 2.376 26 D HA 0.497 5.137 4.640 -0.001 0.000 0.281 26 D C 1.956 178.099 176.300 -0.262 0.000 1.215 26 D CA 1.175 54.901 54.000 -0.455 0.000 1.062 26 D CB -0.543 40.130 40.800 -0.212 0.000 1.124 26 D HN 1.237 nan 8.370 nan 0.000 0.550 27 G N -0.914 107.801 108.800 -0.143 0.000 2.459 27 G HA2 -0.194 3.766 3.960 -0.001 0.000 0.217 27 G HA3 -0.194 3.766 3.960 -0.001 0.000 0.217 27 G C 1.700 176.515 174.900 -0.142 0.000 1.183 27 G CA 1.336 46.363 45.100 -0.121 0.000 0.776 27 G HN 0.317 nan 8.290 nan 0.000 0.552 28 V N 1.583 121.403 119.914 -0.156 0.000 2.358 28 V HA -0.044 4.075 4.120 -0.001 0.000 0.246 28 V C 3.149 179.147 176.094 -0.160 0.000 1.047 28 V CA 1.881 64.083 62.300 -0.163 0.000 1.035 28 V CB -1.027 30.637 31.823 -0.265 0.000 0.658 28 V HN 0.448 nan 8.190 nan 0.000 0.452 29 G N -0.281 108.406 108.800 -0.187 0.000 2.440 29 G HA2 -0.343 3.616 3.960 -0.001 0.000 0.218 29 G HA3 -0.343 3.616 3.960 -0.001 0.000 0.218 29 G C 1.637 176.375 174.900 -0.271 0.000 1.154 29 G CA 1.202 46.131 45.100 -0.284 0.000 0.767 29 G HN 0.504 nan 8.290 nan 0.000 0.552 30 K N 0.421 120.673 120.400 -0.247 0.000 2.097 30 K HA -0.067 4.252 4.320 -0.001 0.000 0.206 30 K C 2.394 178.894 176.600 -0.168 0.000 1.049 30 K CA 1.404 57.568 56.287 -0.207 0.000 0.933 30 K CB -0.120 32.278 32.500 -0.170 0.000 0.717 30 K HN 0.445 nan 8.250 nan 0.000 0.442 31 E N 0.743 120.859 120.200 -0.140 0.000 2.031 31 E HA -0.201 4.148 4.350 -0.001 0.000 0.193 31 E C 2.089 178.626 176.600 -0.105 0.000 0.994 31 E CA 1.754 58.092 56.400 -0.104 0.000 0.800 31 E CB -0.304 29.348 29.700 -0.080 0.000 0.752 31 E HN 0.546 nan 8.360 nan 0.000 0.447 32 I N -1.115 119.383 120.570 -0.120 0.000 2.439 32 I HA -0.121 4.049 4.170 -0.001 0.000 0.251 32 I C 2.185 178.206 176.117 -0.159 0.000 1.139 32 I CA 1.140 62.378 61.300 -0.104 0.000 1.438 32 I CB -0.447 37.495 38.000 -0.097 0.000 1.085 32 I HN -0.083 nan 8.210 nan 0.000 0.427 33 T N 1.409 115.832 114.554 -0.218 0.000 2.746 33 T HA -0.143 4.207 4.350 -0.001 0.000 0.267 33 T C 1.462 175.975 174.700 -0.312 0.000 1.039 33 T CA 2.044 63.964 62.100 -0.299 0.000 1.142 33 T CB -0.317 68.355 68.868 -0.326 0.000 0.866 33 T HN 0.453 nan 8.240 nan 0.000 0.444 34 D N 0.473 120.736 120.400 -0.227 0.000 2.178 34 D HA -0.039 4.600 4.640 -0.001 0.000 0.202 34 D C 2.297 178.513 176.300 -0.141 0.000 0.974 34 D CA 0.792 54.680 54.000 -0.187 0.000 0.841 34 D CB -0.560 40.162 40.800 -0.130 0.000 0.953 34 D HN 0.293 nan 8.370 nan 0.000 0.478 35 S N -0.023 115.610 115.700 -0.111 0.000 2.359 35 S HA -0.176 4.293 4.470 -0.001 0.000 0.223 35 S C 2.126 176.669 174.600 -0.095 0.000 1.039 35 S CA 1.418 59.576 58.200 -0.070 0.000 1.042 35 S CB -0.379 62.806 63.200 -0.025 0.000 0.915 35 S HN 0.064 nan 8.310 nan 0.000 0.439 36 V N 2.080 121.883 119.914 -0.184 0.000 2.261 36 V HA -0.119 4.001 4.120 -0.001 0.000 0.246 36 V C 2.801 178.722 176.094 -0.287 0.000 1.047 36 V CA 2.098 64.227 62.300 -0.285 0.000 1.015 36 V CB -0.760 30.781 31.823 -0.470 0.000 0.642 36 V HN 0.449 nan 8.190 nan 0.000 0.446 37 R N -0.401 119.897 120.500 -0.336 0.000 2.113 37 R HA -0.211 4.128 4.340 -0.001 0.000 0.244 37 R C 2.383 178.726 176.300 0.071 0.000 1.142 37 R CA 2.254 58.259 56.100 -0.159 0.000 0.953 37 R CB -0.698 29.437 30.300 -0.275 0.000 0.860 37 R HN 0.548 nan 8.270 nan 0.000 0.438 38 T N 1.089 115.649 114.554 0.011 0.000 2.674 38 T HA -0.092 4.258 4.350 -0.001 0.000 0.265 38 T C 1.889 176.650 174.700 0.103 0.000 1.039 38 T CA 1.356 63.485 62.100 0.049 0.000 1.150 38 T CB -0.164 68.708 68.868 0.006 0.000 0.864 38 T HN 0.183 nan 8.240 nan 0.000 0.427 39 I N 0.208 120.846 120.570 0.113 0.000 2.264 39 I HA -0.166 4.003 4.170 -0.001 0.000 0.248 39 I C 2.078 178.381 176.117 0.309 0.000 1.111 39 I CA 1.289 62.692 61.300 0.172 0.000 1.382 39 I CB -0.404 37.702 38.000 0.176 0.000 1.060 39 I HN 0.136 nan 8.210 nan 0.000 0.418 40 F N 1.507 121.507 119.950 0.083 0.000 2.146 40 F HA -0.183 4.344 4.527 -0.001 0.000 0.298 40 F C 2.640 178.479 175.800 0.065 0.000 1.096 40 F CA 1.595 59.652 58.000 0.095 0.000 1.275 40 F CB -0.880 38.258 39.000 0.232 0.000 1.008 40 F HN 0.240 nan 8.300 nan 0.000 0.480 41 E N 0.124 120.489 120.200 0.276 0.000 2.153 41 E HA -0.161 4.188 4.350 -0.001 0.000 0.194 41 E C 2.164 178.822 176.600 0.097 0.000 0.988 41 E CA 1.230 57.724 56.400 0.155 0.000 0.811 41 E CB -0.574 29.212 29.700 0.142 0.000 0.746 41 E HN 0.230 nan 8.360 nan 0.000 0.466 42 A N 1.046 123.926 122.820 0.100 0.000 1.969 42 A HA -0.154 4.166 4.320 -0.001 0.000 0.218 42 A C 2.013 179.633 177.584 0.060 0.000 1.169 42 A CA 1.521 53.597 52.037 0.066 0.000 0.635 42 A CB -0.300 18.733 19.000 0.056 0.000 0.810 42 A HN 0.262 nan 8.150 nan 0.000 0.445 43 E N -0.643 119.597 120.200 0.067 0.000 2.479 43 E HA 0.042 4.391 4.350 -0.001 0.000 0.193 43 E C 0.130 176.780 176.600 0.084 0.000 1.049 43 E CA 0.097 56.545 56.400 0.079 0.000 0.870 43 E CB -0.358 29.387 29.700 0.074 0.000 0.944 43 E HN 0.455 nan 8.360 nan 0.000 0.492 44 N N 0.445 119.164 118.700 0.032 0.000 2.688 44 N HA -0.203 4.537 4.740 -0.001 0.000 0.258 44 N C -1.174 174.282 175.510 -0.091 0.000 1.016 44 N CA 0.477 53.530 53.050 0.006 0.000 0.747 44 N CB -1.158 37.353 38.487 0.041 0.000 0.895 44 N HN 0.272 nan 8.380 nan 0.000 0.543 45 I N 0.655 121.063 120.570 -0.270 0.000 2.472 45 I HA 0.220 4.389 4.170 -0.001 0.000 0.290 45 I C -1.358 174.556 176.117 -0.339 0.000 1.016 45 I CA -1.997 58.944 61.300 -0.598 0.000 1.348 45 I CB 0.993 38.438 38.000 -0.925 0.000 1.417 45 I HN 0.082 nan 8.210 nan 0.000 0.521 46 P HA 0.292 nan 4.420 nan 0.000 0.225 46 P C -0.624 176.614 177.300 -0.103 0.000 1.768 46 P CA 0.444 63.462 63.100 -0.137 0.000 0.943 46 P CB -0.456 31.201 31.700 -0.072 0.000 1.936 47 I N 0.792 121.237 120.570 -0.208 0.000 2.466 47 I HA 0.288 4.457 4.170 -0.001 0.000 0.289 47 I C -0.414 175.442 176.117 -0.435 0.000 1.026 47 I CA -0.730 60.383 61.300 -0.312 0.000 1.078 47 I CB 2.355 40.061 38.000 -0.490 0.000 1.249 47 I HN -0.177 nan 8.210 nan 0.000 0.429 48 D N 5.850 126.058 120.400 -0.320 0.000 2.280 48 D HA 0.249 4.888 4.640 -0.001 0.000 0.236 48 D C -0.960 175.204 176.300 -0.227 0.000 1.082 48 D CA -0.112 53.747 54.000 -0.235 0.000 0.834 48 D CB 1.106 41.873 40.800 -0.055 0.000 1.100 48 D HN 0.204 nan 8.370 nan 0.000 0.486 49 W N 1.113 122.447 121.300 0.057 0.000 2.287 49 W HA 0.216 4.876 4.660 -0.000 0.000 0.313 49 W C 1.045 177.586 176.519 0.036 0.000 1.267 49 W CA -0.708 56.659 57.345 0.037 0.000 1.201 49 W CB 0.766 30.231 29.460 0.009 0.000 1.196 49 W HN 0.279 nan 8.180 nan 0.000 0.536 50 E N 2.665 123.030 120.200 0.275 0.000 2.167 50 E HA 0.103 4.452 4.350 -0.001 0.000 0.247 50 E C -0.298 176.395 176.600 0.155 0.000 0.961 50 E CA -0.312 56.192 56.400 0.173 0.000 0.797 50 E CB 0.594 30.371 29.700 0.127 0.000 1.182 50 E HN 0.312 nan 8.360 nan 0.000 0.437 51 T N 4.531 119.166 114.554 0.135 0.000 2.832 51 T HA 0.303 4.652 4.350 -0.001 0.000 0.296 51 T C 0.059 174.792 174.700 0.056 0.000 0.968 51 T CA -0.631 61.514 62.100 0.075 0.000 1.107 51 T CB 0.294 69.179 68.868 0.028 0.000 0.916 51 T HN 0.326 nan 8.240 nan 0.000 0.517 52 I N 5.248 125.845 120.570 0.045 0.000 2.362 52 I HA 0.321 4.490 4.170 -0.001 0.000 0.289 52 I C 0.062 176.220 176.117 0.069 0.000 0.994 52 I CA -0.915 60.417 61.300 0.055 0.000 1.158 52 I CB 1.362 39.392 38.000 0.049 0.000 1.315 52 I HN 0.691 nan 8.210 nan 0.000 0.451 53 N N 7.307 126.056 118.700 0.082 0.000 2.521 53 N HA 0.257 4.996 4.740 -0.001 0.000 0.236 53 N C -0.375 175.238 175.510 0.171 0.000 1.067 53 N CA -0.457 52.658 53.050 0.108 0.000 0.939 53 N CB 1.368 39.906 38.487 0.086 0.000 1.201 53 N HN 0.356 nan 8.380 nan 0.000 0.511 54 I N 0.737 121.447 120.570 0.234 0.000 2.241 54 I HA 0.218 4.388 4.170 -0.001 0.000 0.294 54 I C 0.784 177.126 176.117 0.376 0.000 1.145 54 I CA -0.508 60.963 61.300 0.286 0.000 1.261 54 I CB -0.364 37.805 38.000 0.281 0.000 1.475 54 I HN 0.006 nan 8.210 nan 0.000 0.533 55 K N 3.219 123.849 120.400 0.384 0.000 2.118 55 K HA 0.312 4.632 4.320 -0.001 0.000 0.240 55 K C 0.503 177.146 176.600 0.072 0.000 1.035 55 K CA -0.649 55.739 56.287 0.168 0.000 0.899 55 K CB 0.561 33.075 32.500 0.023 0.000 1.085 55 K HN 0.516 nan 8.250 nan 0.000 0.498 59 H N 0.481 119.468 119.070 -0.140 0.000 2.489 59 H HA 0.342 4.897 4.556 -0.001 0.000 0.322 59 H C 0.663 175.958 175.328 -0.055 0.000 1.091 59 H CA -0.236 55.767 56.048 -0.074 0.000 1.291 59 H CB 1.948 31.683 29.762 -0.046 0.000 1.436 59 H HN -0.137 nan 8.280 nan 0.000 0.480 60 K N 2.771 123.108 120.400 -0.105 0.000 2.167 60 K HA -0.059 4.260 4.320 -0.001 0.000 0.203 60 K C 1.486 177.964 176.600 -0.203 0.000 1.052 60 K CA 0.814 57.021 56.287 -0.133 0.000 0.956 60 K CB 0.391 32.876 32.500 -0.026 0.000 0.735 60 K HN 0.668 nan 8.250 nan 0.000 0.451 61 E N -0.561 119.462 120.200 -0.295 0.000 2.216 61 E HA -0.074 4.275 4.350 -0.001 0.000 0.192 61 E C 1.929 178.407 176.600 -0.203 0.000 0.988 61 E CA 1.109 57.428 56.400 -0.134 0.000 0.834 61 E CB -0.027 29.735 29.700 0.102 0.000 0.772 61 E HN 0.453 nan 8.360 nan 0.000 0.479 62 G N 1.361 109.773 108.800 -0.647 0.000 2.408 62 G HA2 -0.120 3.839 3.960 -0.001 0.000 0.215 62 G HA3 -0.120 3.839 3.960 -0.001 0.000 0.215 62 G C 1.826 176.618 174.900 -0.181 0.000 1.156 62 G CA 0.377 45.284 45.100 -0.322 0.000 0.793 62 G HN 0.136 nan 8.290 nan 0.000 0.535 63 V N 0.121 119.901 119.914 -0.224 0.000 2.343 63 V HA -0.198 3.921 4.120 -0.001 0.000 0.247 63 V C 2.283 178.336 176.094 -0.069 0.000 1.051 63 V CA 1.802 64.018 62.300 -0.139 0.000 1.036 63 V CB -0.684 31.051 31.823 -0.146 0.000 0.654 63 V HN 0.519 nan 8.190 nan 0.000 0.451 64 Y N 1.161 121.375 120.300 -0.143 0.000 2.181 64 Y HA -0.214 4.335 4.550 -0.001 0.000 0.288 64 Y C 2.570 178.426 175.900 -0.074 0.000 1.146 64 Y CA 1.919 59.961 58.100 -0.097 0.000 1.164 64 Y CB -0.027 38.384 38.460 -0.081 0.000 0.982 64 Y HN 0.215 nan 8.280 nan 0.000 0.515 65 E N 0.327 120.490 120.200 -0.062 0.000 2.150 65 E HA -0.132 4.217 4.350 -0.001 0.000 0.193 65 E C 2.305 178.826 176.600 -0.131 0.000 0.985 65 E CA 0.977 57.312 56.400 -0.109 0.000 0.814 65 E CB -0.449 29.264 29.700 0.021 0.000 0.752 65 E HN 0.619 nan 8.360 nan 0.000 0.466 66 A N 0.691 123.446 122.820 -0.109 0.000 1.897 66 A HA -0.073 4.246 4.320 -0.001 0.000 0.215 66 A C 2.575 180.074 177.584 -0.141 0.000 1.181 66 A CA 0.977 52.961 52.037 -0.089 0.000 0.620 66 A CB -0.518 18.448 19.000 -0.057 0.000 0.821 66 A HN 0.118 nan 8.150 nan 0.000 0.443 67 V N 0.053 119.851 119.914 -0.194 0.000 2.295 67 V HA -0.238 3.882 4.120 -0.001 0.000 0.246 67 V C 2.613 178.551 176.094 -0.260 0.000 1.049 67 V CA 2.436 64.595 62.300 -0.235 0.000 1.024 67 V CB -0.708 30.980 31.823 -0.225 0.000 0.648 67 V HN 0.581 nan 8.190 nan 0.000 0.447 68 E N 0.007 120.004 120.200 -0.338 0.000 2.110 68 E HA -0.178 4.171 4.350 -0.001 0.000 0.193 68 E C 2.498 179.006 176.600 -0.154 0.000 0.988 68 E CA 1.546 57.762 56.400 -0.307 0.000 0.804 68 E CB -0.494 28.911 29.700 -0.491 0.000 0.745 68 E HN 0.492 nan 8.360 nan 0.000 0.458 69 S N -0.765 114.862 115.700 -0.121 0.000 2.368 69 S HA -0.081 4.388 4.470 -0.001 0.000 0.225 69 S C 1.908 176.498 174.600 -0.017 0.000 1.030 69 S CA 0.949 59.125 58.200 -0.041 0.000 0.999 69 S CB -0.241 62.950 63.200 -0.015 0.000 0.844 69 S HN 0.281 nan 8.310 nan 0.000 0.459 70 L N 0.678 121.864 121.223 -0.062 0.000 2.131 70 L HA -0.059 4.281 4.340 -0.001 0.000 0.210 70 L C 2.600 179.469 176.870 -0.002 0.000 1.092 70 L CA 1.272 56.082 54.840 -0.051 0.000 0.759 70 L CB -0.324 41.635 42.059 -0.166 0.000 0.903 70 L HN 0.268 nan 8.230 nan 0.000 0.435 71 K N -0.453 119.907 120.400 -0.067 0.000 2.097 71 K HA -0.143 4.176 4.320 -0.001 0.000 0.206 71 K C 2.240 178.936 176.600 0.161 0.000 1.049 71 K CA 1.195 57.529 56.287 0.079 0.000 0.933 71 K CB -0.006 32.487 32.500 -0.012 0.000 0.717 71 K HN 0.259 nan 8.250 nan 0.000 0.442 72 R N 0.127 120.678 120.500 0.085 0.000 2.062 72 R HA 0.022 4.362 4.340 -0.001 0.000 0.226 72 R C 1.646 178.008 176.300 0.103 0.000 1.125 72 R CA 1.128 57.280 56.100 0.087 0.000 0.966 72 R CB -0.107 30.231 30.300 0.063 0.000 0.861 72 R HN 0.201 nan 8.270 nan 0.000 0.433 73 N N -0.011 118.755 118.700 0.110 0.000 2.409 73 N HA -0.016 4.723 4.740 -0.001 0.000 0.174 73 N C 0.366 175.967 175.510 0.150 0.000 1.037 73 N CA 0.384 53.502 53.050 0.113 0.000 0.898 73 N CB 0.369 38.920 38.487 0.107 0.000 1.010 73 N HN -0.007 nan 8.380 nan 0.000 0.445 74 K N -0.882 119.649 120.400 0.219 0.000 3.575 74 K HA -0.154 4.165 4.320 -0.001 0.000 0.272 74 K C -0.205 176.546 176.600 0.252 0.000 1.019 74 K CA 0.972 57.435 56.287 0.294 0.000 1.123 74 K CB -1.263 31.330 32.500 0.156 0.000 1.364 74 K HN 0.196 nan 8.250 nan 0.000 0.482 75 I N 0.473 121.158 120.570 0.192 0.000 2.509 75 I HA 0.627 4.797 4.170 -0.001 0.000 0.293 75 I C 0.681 176.895 176.117 0.162 0.000 1.020 75 I CA -0.460 60.953 61.300 0.188 0.000 1.088 75 I CB 1.860 39.971 38.000 0.185 0.000 1.267 75 I HN 0.178 nan 8.210 nan 0.000 0.430 76 G N 5.432 114.333 108.800 0.167 0.000 2.659 76 G HA2 0.657 4.616 3.960 -0.001 0.000 0.296 76 G HA3 0.657 4.616 3.960 -0.001 0.000 0.296 76 G C -1.937 173.073 174.900 0.183 0.000 1.369 76 G CA -0.481 44.705 45.100 0.143 0.000 0.937 76 G HN 0.445 nan 8.290 nan 0.000 0.485 77 L N 0.996 122.307 121.223 0.148 0.000 2.356 77 L HA 0.711 5.050 4.340 -0.001 0.000 0.277 77 L C -0.683 176.179 176.870 -0.013 0.000 0.996 77 L CA -0.887 54.007 54.840 0.090 0.000 0.822 77 L CB 1.954 44.054 42.059 0.068 0.000 1.256 77 L HN 0.631 nan 8.230 nan 0.000 0.413 78 K N 3.157 123.535 120.400 -0.038 0.000 2.397 78 K HA 0.639 4.958 4.320 -0.001 0.000 0.253 78 K C -0.182 176.343 176.600 -0.125 0.000 0.932 78 K CA -0.496 55.750 56.287 -0.068 0.000 0.795 78 K CB 2.018 34.499 32.500 -0.032 0.000 1.159 78 K HN 0.655 nan 8.250 nan 0.000 0.424 79 G N 2.653 111.330 108.800 -0.204 0.000 2.582 79 G HA2 0.363 4.323 3.960 -0.001 0.000 0.232 79 G HA3 0.363 4.323 3.960 -0.001 0.000 0.232 79 G C -0.962 173.751 174.900 -0.310 0.000 1.458 79 G CA -0.569 44.359 45.100 -0.286 0.000 1.062 79 G HN 0.366 nan 8.290 nan 0.000 0.566 80 L N -0.721 120.247 121.223 -0.424 0.000 2.341 80 L HA 0.504 4.843 4.340 -0.001 0.000 0.267 80 L C -0.838 175.717 176.870 -0.525 0.000 1.009 80 L CA -1.183 53.414 54.840 -0.405 0.000 0.819 80 L CB 1.631 43.334 42.059 -0.592 0.000 1.323 80 L HN 0.519 nan 8.230 nan 0.000 0.425 81 W N 1.734 122.915 121.300 -0.199 0.000 2.478 81 W HA 0.299 4.958 4.660 -0.001 0.000 0.318 81 W C 0.016 176.421 176.519 -0.190 0.000 1.062 81 W CA -0.379 56.909 57.345 -0.095 0.000 1.210 81 W CB 1.393 30.826 29.460 -0.045 0.000 1.325 81 W HN 0.629 nan 8.180 nan 0.000 0.496 82 H N 0.570 119.732 119.070 0.153 0.000 2.605 82 H HA 0.043 4.599 4.556 -0.001 0.000 0.308 82 H C 1.109 176.507 175.328 0.117 0.000 1.080 82 H CA 0.062 56.174 56.048 0.107 0.000 1.119 82 H CB -0.210 29.583 29.762 0.053 0.000 1.479 82 H HN 0.055 nan 8.280 nan 0.000 0.537 83 T N -2.512 112.171 114.554 0.215 0.000 2.868 83 T HA 0.079 4.429 4.350 -0.001 0.000 0.292 83 T C -1.430 173.331 174.700 0.102 0.000 1.028 83 T CA -1.800 60.383 62.100 0.139 0.000 1.059 83 T CB 1.553 70.485 68.868 0.105 0.000 0.991 83 T HN -0.047 nan 8.240 nan 0.000 0.531 84 P HA 0.038 nan 4.420 nan 0.000 0.220 84 P C 1.591 178.935 177.300 0.074 0.000 1.148 84 P CA 1.095 64.236 63.100 0.069 0.000 0.803 84 P CB -0.268 31.462 31.700 0.050 0.000 0.782 85 A N 0.238 123.095 122.820 0.062 0.000 1.845 85 A HA -0.266 4.054 4.320 -0.001 0.000 0.215 85 A C 2.223 179.851 177.584 0.073 0.000 1.195 85 A CA 2.342 54.423 52.037 0.073 0.000 0.616 85 A CB -1.696 17.319 19.000 0.026 0.000 0.832 85 A HN 0.148 nan 8.150 nan 0.000 0.443 86 D N -0.849 119.579 120.400 0.046 0.000 2.149 86 D HA -0.174 4.465 4.640 -0.001 0.000 0.198 86 D C 2.129 178.449 176.300 0.033 0.000 0.990 86 D CA 1.616 55.641 54.000 0.042 0.000 0.839 86 D CB -0.133 40.743 40.800 0.127 0.000 0.948 86 D HN 0.624 nan 8.370 nan 0.000 0.460 87 Q N -1.120 118.706 119.800 0.044 0.000 2.297 87 Q HA -0.051 4.289 4.340 -0.001 0.000 0.204 87 Q C 1.760 177.796 176.000 0.060 0.000 0.962 87 Q CA 1.490 57.317 55.803 0.039 0.000 0.879 87 Q CB 0.149 28.917 28.738 0.050 0.000 0.947 87 Q HN 0.441 nan 8.270 nan 0.000 0.462 88 T N -4.816 109.794 114.554 0.093 0.000 3.022 88 T HA 0.337 4.686 4.350 -0.001 0.000 0.250 88 T C 1.302 176.061 174.700 0.098 0.000 1.060 88 T CA 0.412 62.595 62.100 0.139 0.000 1.013 88 T CB 0.894 69.905 68.868 0.238 0.000 0.982 88 T HN 0.345 nan 8.240 nan 0.000 0.508 89 G N 0.704 109.501 108.800 -0.005 0.000 2.163 89 G HA2 -0.153 3.806 3.960 -0.001 0.000 0.213 89 G HA3 -0.153 3.806 3.960 -0.001 0.000 0.213 89 G C -0.106 174.598 174.900 -0.327 0.000 0.991 89 G CA -0.000 44.980 45.100 -0.200 0.000 0.653 89 G HN 0.729 nan 8.290 nan 0.000 0.518 90 H N -0.501 118.593 119.070 0.040 0.000 3.164 90 H HA 0.693 5.248 4.556 -0.001 0.000 0.252 90 H C 0.943 176.242 175.328 -0.047 0.000 1.619 90 H CA 0.299 56.359 56.048 0.020 0.000 1.642 90 H CB 0.907 30.706 29.762 0.061 0.000 1.612 90 H HN 1.389 nan 8.280 nan 0.000 0.951 91 G N -0.707 108.152 108.800 0.098 0.000 2.722 91 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.686 91 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.686 91 G C 0.745 175.592 174.900 -0.088 0.000 1.282 91 G CA -0.009 45.072 45.100 -0.032 0.000 0.817 91 G HN 0.497 nan 8.290 nan 0.000 0.605 92 S N 0.413 116.039 115.700 -0.122 0.000 2.380 92 S HA -0.174 4.296 4.470 -0.001 0.000 0.229 92 S C 2.446 176.961 174.600 -0.142 0.000 1.043 92 S CA 1.632 59.760 58.200 -0.120 0.000 1.038 92 S CB -0.230 62.893 63.200 -0.129 0.000 0.872 92 S HN 0.577 nan 8.310 nan 0.000 0.456 93 L N 1.622 122.727 121.223 -0.197 0.000 2.005 93 L HA -0.140 4.199 4.340 -0.001 0.000 0.207 93 L C 2.013 178.789 176.870 -0.157 0.000 1.072 93 L CA 1.503 56.231 54.840 -0.186 0.000 0.744 93 L CB -0.656 41.267 42.059 -0.228 0.000 0.895 93 L HN 0.323 nan 8.230 nan 0.000 0.433 94 N N -0.253 118.351 118.700 -0.161 0.000 2.223 94 N HA -0.164 4.575 4.740 -0.001 0.000 0.185 94 N C 1.720 177.111 175.510 -0.198 0.000 1.016 94 N CA 1.702 54.638 53.050 -0.190 0.000 0.863 94 N CB -0.349 38.012 38.487 -0.211 0.000 0.983 94 N HN 0.456 nan 8.380 nan 0.000 0.429 95 V N -0.493 119.336 119.914 -0.141 0.000 2.488 95 V HA 0.109 4.229 4.120 -0.001 0.000 0.246 95 V C 2.236 178.268 176.094 -0.103 0.000 1.046 95 V CA 1.526 63.761 62.300 -0.110 0.000 1.053 95 V CB -0.767 31.034 31.823 -0.036 0.000 0.679 95 V HN 0.160 nan 8.190 nan 0.000 0.458 96 A N 0.675 123.431 122.820 -0.106 0.000 1.883 96 A HA -0.101 4.219 4.320 -0.001 0.000 0.217 96 A C 2.110 179.617 177.584 -0.129 0.000 1.186 96 A CA 2.244 54.219 52.037 -0.103 0.000 0.624 96 A CB -0.802 18.135 19.000 -0.105 0.000 0.822 96 A HN 0.526 nan 8.150 nan 0.000 0.444 97 L N -0.139 120.992 121.223 -0.154 0.000 2.131 97 L HA -0.129 4.210 4.340 -0.001 0.000 0.210 97 L C 2.602 179.379 176.870 -0.155 0.000 1.092 97 L CA 2.238 56.973 54.840 -0.176 0.000 0.759 97 L CB -0.857 41.089 42.059 -0.189 0.000 0.903 97 L HN 0.639 nan 8.230 nan 0.000 0.435 98 R N -0.856 119.552 120.500 -0.153 0.000 2.090 98 R HA -0.039 4.301 4.340 -0.001 0.000 0.219 98 R C 1.917 178.179 176.300 -0.063 0.000 1.100 98 R CA 0.583 56.605 56.100 -0.130 0.000 0.991 98 R CB 0.096 30.271 30.300 -0.208 0.000 0.893 98 R HN 0.136 nan 8.270 nan 0.000 0.443 99 K N 0.754 121.118 120.400 -0.059 0.000 2.098 99 K HA -0.023 4.296 4.320 -0.001 0.000 0.203 99 K C 2.095 178.682 176.600 -0.021 0.000 1.051 99 K CA 1.217 57.489 56.287 -0.025 0.000 0.957 99 K CB -0.043 32.446 32.500 -0.019 0.000 0.738 99 K HN 0.382 nan 8.250 nan 0.000 0.447 100 Q N 0.147 119.918 119.800 -0.048 0.000 2.204 100 Q HA 0.161 4.500 4.340 -0.001 0.000 0.198 100 Q C 1.893 177.856 176.000 -0.062 0.000 0.946 100 Q CA 0.531 56.304 55.803 -0.051 0.000 0.859 100 Q CB 0.357 29.048 28.738 -0.077 0.000 0.946 100 Q HN 0.167 nan 8.270 nan 0.000 0.474 101 L N 0.087 121.246 121.223 -0.106 0.000 2.616 101 L HA 0.122 4.462 4.340 -0.001 0.000 0.229 101 L C -0.100 176.828 176.870 0.097 0.000 1.110 101 L CA -0.139 54.627 54.840 -0.124 0.000 0.884 101 L CB 0.316 42.139 42.059 -0.394 0.000 1.115 101 L HN 0.171 nan 8.230 nan 0.000 0.481 102 D N 1.542 121.980 120.400 0.064 0.000 2.708 102 D HA -0.222 4.417 4.640 -0.001 0.000 0.236 102 D C -0.050 176.352 176.300 0.171 0.000 1.146 102 D CA 0.528 54.602 54.000 0.124 0.000 0.662 102 D CB -0.969 39.928 40.800 0.160 0.000 1.059 102 D HN 0.238 nan 8.370 nan 0.000 0.428 103 I N 1.514 122.110 120.570 0.043 0.000 2.347 103 I HA 0.023 4.192 4.170 -0.001 0.000 0.294 103 I C 1.278 177.335 176.117 -0.099 0.000 1.090 103 I CA -0.357 60.905 61.300 -0.064 0.000 1.314 103 I CB 0.261 38.173 38.000 -0.147 0.000 1.423 103 I HN 0.186 nan 8.210 nan 0.000 0.503 104 Y N 4.652 124.890 120.300 -0.104 0.000 2.481 104 Y HA 0.706 5.255 4.550 -0.001 0.000 0.247 104 Y C 0.446 176.227 175.900 -0.199 0.000 1.151 104 Y CA -0.666 57.362 58.100 -0.121 0.000 1.238 104 Y CB 0.258 38.681 38.460 -0.062 0.000 1.179 104 Y HN 0.373 nan 8.280 nan 0.000 0.524 105 A N 2.097 124.551 122.820 -0.609 0.000 2.340 105 A HA 0.325 4.645 4.320 -0.001 0.000 0.297 105 A C -1.278 176.020 177.584 -0.478 0.000 1.195 105 A CA -0.748 50.890 52.037 -0.665 0.000 0.769 105 A CB 0.354 18.428 19.000 -1.543 0.000 1.163 105 A HN 0.478 nan 8.150 nan 0.000 0.472 106 N N 2.676 121.195 118.700 -0.301 0.000 2.426 106 N HA 0.506 5.246 4.740 -0.001 0.000 0.275 106 N C -1.261 174.148 175.510 -0.167 0.000 1.019 106 N CA -0.171 52.745 53.050 -0.223 0.000 0.941 106 N CB 1.261 39.646 38.487 -0.169 0.000 1.123 106 N HN 0.276 nan 8.380 nan 0.000 0.486 107 V N 1.851 121.686 119.914 -0.132 0.000 2.495 107 V HA 0.699 4.819 4.120 -0.001 0.000 0.298 107 V C -0.196 175.827 176.094 -0.118 0.000 1.031 107 V CA -0.876 61.356 62.300 -0.113 0.000 0.871 107 V CB 1.116 32.903 31.823 -0.059 0.000 0.988 107 V HN 0.813 nan 8.190 nan 0.000 0.432 108 A N 5.624 128.355 122.820 -0.148 0.000 2.343 108 A HA 0.888 5.207 4.320 -0.001 0.000 0.316 108 A C -0.967 176.330 177.584 -0.478 0.000 1.104 108 A CA -0.558 51.285 52.037 -0.323 0.000 0.768 108 A CB 1.037 19.830 19.000 -0.345 0.000 1.213 108 A HN 0.810 nan 8.150 nan 0.000 0.456 109 L N 2.237 123.158 121.223 -0.503 0.000 2.272 109 L HA 0.466 4.805 4.340 -0.001 0.000 0.289 109 L C -1.280 175.276 176.870 -0.523 0.000 1.032 109 L CA -0.128 54.508 54.840 -0.339 0.000 0.810 109 L CB 0.885 42.881 42.059 -0.104 0.000 1.205 109 L HN 0.704 nan 8.230 nan 0.000 0.422 110 F N 2.868 122.847 119.950 0.049 0.000 2.319 110 F HA 0.373 4.900 4.527 -0.001 0.000 0.356 110 F C 0.431 176.260 175.800 0.049 0.000 1.100 110 F CA -0.563 57.461 58.000 0.040 0.000 1.220 110 F CB 0.725 39.739 39.000 0.024 0.000 1.506 110 F HN 0.363 nan 8.300 nan 0.000 0.512 111 K N 1.389 121.885 120.400 0.160 0.000 2.235 111 K HA 0.427 4.747 4.320 -0.001 0.000 0.266 111 K C 0.121 176.795 176.600 0.124 0.000 0.980 111 K CA -0.430 55.935 56.287 0.130 0.000 0.849 111 K CB 1.147 33.704 32.500 0.095 0.000 1.098 111 K HN 0.345 nan 8.250 nan 0.000 0.445 112 S N 2.977 118.741 115.700 0.107 0.000 2.558 112 S HA 0.088 4.557 4.470 -0.001 0.000 0.288 112 S C -0.160 174.488 174.600 0.080 0.000 1.318 112 S CA -0.254 58.000 58.200 0.090 0.000 1.056 112 S CB 0.197 63.445 63.200 0.081 0.000 0.853 112 S HN 0.380 nan 8.310 nan 0.000 0.505 113 L N 3.474 124.751 121.223 0.089 0.000 2.325 113 L HA 0.422 4.762 4.340 -0.001 0.000 0.278 113 L C 1.552 178.469 176.870 0.080 0.000 1.023 113 L CA -0.457 54.446 54.840 0.104 0.000 0.811 113 L CB 0.884 43.033 42.059 0.150 0.000 1.249 113 L HN 0.600 nan 8.230 nan 0.000 0.431 114 K N 2.014 122.457 120.400 0.072 0.000 2.074 114 K HA -0.129 4.190 4.320 -0.001 0.000 0.209 114 K C 1.097 177.734 176.600 0.061 0.000 1.048 114 K CA 1.653 57.974 56.287 0.055 0.000 0.926 114 K CB -0.056 32.473 32.500 0.049 0.000 0.713 114 K HN 0.883 nan 8.250 nan 0.000 0.444 115 G N 0.752 109.599 108.800 0.077 0.000 3.702 115 G HA2 0.295 4.254 3.960 -0.001 0.000 0.288 115 G HA3 0.295 4.254 3.960 -0.001 0.000 0.288 115 G C -0.742 174.190 174.900 0.053 0.000 1.193 115 G CA -0.360 44.779 45.100 0.064 0.000 0.952 115 G HN 0.021 nan 8.290 nan 0.000 0.544 116 V N 1.356 121.300 119.914 0.050 0.000 2.409 116 V HA 0.249 4.368 4.120 -0.001 0.000 0.291 116 V C -0.035 176.078 176.094 0.031 0.000 1.020 116 V CA -1.277 61.045 62.300 0.037 0.000 0.848 116 V CB 1.601 33.447 31.823 0.039 0.000 0.990 116 V HN 0.514 nan 8.190 nan 0.000 0.430 117 K N 2.755 123.168 120.400 0.021 0.000 2.351 117 K HA 0.369 4.688 4.320 -0.001 0.000 0.287 117 K C 0.039 176.650 176.600 0.018 0.000 1.068 117 K CA -0.121 56.177 56.287 0.019 0.000 0.998 117 K CB -0.076 32.432 32.500 0.013 0.000 0.968 117 K HN 0.709 nan 8.250 nan 0.000 0.464 118 T N -0.559 114.009 114.554 0.023 0.000 2.876 118 T HA 0.262 4.611 4.350 -0.001 0.000 0.289 118 T C 0.781 175.494 174.700 0.022 0.000 1.014 118 T CA -1.242 60.871 62.100 0.021 0.000 0.986 118 T CB 2.177 71.061 68.868 0.028 0.000 1.021 118 T HN 0.700 nan 8.240 nan 0.000 0.458 119 R N 1.578 122.088 120.500 0.016 0.000 2.120 119 R HA 0.136 4.475 4.340 -0.001 0.000 0.234 119 R C 0.191 176.508 176.300 0.027 0.000 1.123 119 R CA 1.093 57.203 56.100 0.017 0.000 0.975 119 R CB -0.151 30.154 30.300 0.008 0.000 0.866 119 R HN 0.767 nan 8.270 nan 0.000 0.446 120 I N 2.156 122.743 120.570 0.029 0.000 2.418 120 I HA 0.377 4.547 4.170 -0.001 0.000 0.287 120 I C -2.382 173.778 176.117 0.072 0.000 1.008 120 I CA -2.892 58.441 61.300 0.054 0.000 1.104 120 I CB 2.098 40.112 38.000 0.023 0.000 1.264 120 I HN 0.002 nan 8.210 nan 0.000 0.438 121 P HA 0.249 nan 4.420 nan 0.000 0.281 121 P C -0.960 176.465 177.300 0.208 0.000 1.264 121 P CA -0.194 62.979 63.100 0.121 0.000 0.824 121 P CB 0.526 32.281 31.700 0.092 0.000 1.092 122 D N -0.237 120.254 120.400 0.153 0.000 2.812 122 D HA -0.160 4.479 4.640 -0.001 0.000 0.237 122 D C -0.334 176.103 176.300 0.229 0.000 1.162 122 D CA 0.949 55.053 54.000 0.173 0.000 0.740 122 D CB -1.046 39.840 40.800 0.145 0.000 1.000 122 D HN 0.324 nan 8.370 nan 0.000 0.416 123 I N 0.628 121.269 120.570 0.118 0.000 2.428 123 I HA 0.218 4.387 4.170 -0.001 0.000 0.296 123 I C 0.606 176.786 176.117 0.105 0.000 0.985 123 I CA -0.158 61.174 61.300 0.053 0.000 1.260 123 I CB 1.550 39.547 38.000 -0.005 0.000 1.389 123 I HN -0.128 nan 8.210 nan 0.000 0.484 124 D N 6.513 126.984 120.400 0.118 0.000 2.586 124 D HA 0.337 4.976 4.640 -0.001 0.000 0.254 124 D C -1.395 175.003 176.300 0.162 0.000 1.248 124 D CA -0.338 53.745 54.000 0.139 0.000 0.843 124 D CB 0.492 41.367 40.800 0.124 0.000 1.332 124 D HN 0.264 nan 8.370 nan 0.000 0.523 125 L N -0.756 120.587 121.223 0.201 0.000 2.319 125 L HA 0.776 5.115 4.340 -0.001 0.000 0.267 125 L C -0.573 176.467 176.870 0.284 0.000 1.011 125 L CA -0.892 54.083 54.840 0.225 0.000 0.818 125 L CB 1.838 44.014 42.059 0.196 0.000 1.316 125 L HN -0.002 nan 8.230 nan 0.000 0.432 126 I N 1.836 122.542 120.570 0.227 0.000 2.436 126 I HA 0.520 4.690 4.170 -0.001 0.000 0.289 126 I C -0.988 175.218 176.117 0.149 0.000 1.010 126 I CA -0.917 60.488 61.300 0.176 0.000 1.098 126 I CB 2.226 40.320 38.000 0.156 0.000 1.266 126 I HN 0.355 nan 8.210 nan 0.000 0.434 127 V N 7.466 127.479 119.914 0.165 0.000 2.384 127 V HA 0.453 4.572 4.120 -0.001 0.000 0.287 127 V C -0.037 176.073 176.094 0.028 0.000 1.020 127 V CA -0.388 61.987 62.300 0.125 0.000 0.850 127 V CB 1.789 33.757 31.823 0.241 0.000 0.987 127 V HN 0.474 nan 8.190 nan 0.000 0.436 128 I N 6.315 126.884 120.570 -0.001 0.000 2.362 128 I HA 0.575 4.744 4.170 -0.001 0.000 0.289 128 I C 0.130 176.252 176.117 0.009 0.000 0.994 128 I CA -0.511 60.769 61.300 -0.033 0.000 1.158 128 I CB 1.444 39.430 38.000 -0.024 0.000 1.315 128 I HN 0.700 nan 8.210 nan 0.000 0.451 129 R N 5.210 125.701 120.500 -0.015 0.000 2.670 129 R HA 0.470 4.809 4.340 -0.001 0.000 0.289 129 R C -0.581 175.729 176.300 0.017 0.000 0.965 129 R CA -0.758 55.354 56.100 0.020 0.000 0.899 129 R CB 1.832 32.148 30.300 0.026 0.000 1.173 129 R HN 0.350 nan 8.270 nan 0.000 0.456 130 E N 1.905 122.149 120.200 0.074 0.000 2.360 130 E HA -0.040 4.309 4.350 -0.001 0.000 0.269 130 E C -0.718 175.958 176.600 0.126 0.000 1.022 130 E CA 0.161 56.626 56.400 0.108 0.000 0.887 130 E CB 1.032 30.823 29.700 0.152 0.000 0.990 130 E HN 0.763 nan 8.360 nan 0.000 0.426 131 N N 1.669 120.425 118.700 0.093 0.000 2.197 131 N HA 0.014 4.753 4.740 -0.001 0.000 0.228 131 N C 0.171 175.683 175.510 0.003 0.000 1.212 131 N CA 0.452 53.503 53.050 0.002 0.000 0.883 131 N CB 0.541 38.913 38.487 -0.191 0.000 1.107 131 N HN 0.402 nan 8.380 nan 0.000 0.519 132 T N -4.521 110.115 114.554 0.136 0.000 3.058 132 T HA 0.355 4.704 4.350 -0.001 0.000 0.278 132 T C 0.467 175.256 174.700 0.149 0.000 0.974 132 T CA -0.259 61.906 62.100 0.108 0.000 0.893 132 T CB 0.741 69.656 68.868 0.079 0.000 1.138 132 T HN 0.040 nan 8.240 nan 0.000 0.529 133 E N -0.517 119.787 120.200 0.174 0.000 2.442 133 E HA 0.544 4.893 4.350 -0.001 0.000 0.261 133 E C 0.839 177.454 176.600 0.025 0.000 0.935 133 E CA -0.351 56.103 56.400 0.091 0.000 0.856 133 E CB 1.477 31.214 29.700 0.062 0.000 1.571 133 E HN 0.222 nan 8.360 nan 0.000 0.431 134 G N 1.248 110.022 108.800 -0.042 0.000 2.634 134 G HA2 -0.492 3.467 3.960 -0.001 0.000 0.318 134 G HA3 -0.492 3.467 3.960 -0.001 0.000 0.318 134 G C 0.948 175.736 174.900 -0.186 0.000 1.207 134 G CA 1.045 46.063 45.100 -0.137 0.000 0.987 134 G HN 0.698 nan 8.290 nan 0.000 0.547 135 E N 0.139 120.115 120.200 -0.372 0.000 2.130 135 E HA -0.079 4.271 4.350 -0.001 0.000 0.196 135 E C 2.189 178.577 176.600 -0.352 0.000 0.998 135 E CA 1.782 57.902 56.400 -0.466 0.000 0.806 135 E CB -0.215 29.016 29.700 -0.782 0.000 0.738 135 E HN 0.562 nan 8.360 nan 0.000 0.459 136 F N -0.622 119.322 119.950 -0.010 0.000 2.765 136 F HA 0.119 4.645 4.527 -0.001 0.000 0.302 136 F C 1.346 177.152 175.800 0.010 0.000 1.111 136 F CA 0.160 58.158 58.000 -0.005 0.000 1.359 136 F CB 0.734 39.688 39.000 -0.076 0.000 1.097 136 F HN 0.022 nan 8.300 nan 0.000 0.577 137 S N -1.420 114.354 115.700 0.122 0.000 3.082 137 S HA 0.353 4.822 4.470 -0.001 0.000 0.253 137 S C 0.736 175.361 174.600 0.041 0.000 0.961 137 S CA -0.214 58.035 58.200 0.082 0.000 1.129 137 S CB -0.533 62.709 63.200 0.070 0.000 1.083 137 S HN 0.147 nan 8.310 nan 0.000 0.605 138 G N 1.651 110.467 108.800 0.027 0.000 2.418 138 G HA2 0.508 4.467 3.960 -0.001 0.000 0.276 138 G HA3 0.508 4.467 3.960 -0.001 0.000 0.276 138 G C -0.602 174.309 174.900 0.018 0.000 1.442 138 G CA -0.119 44.988 45.100 0.010 0.000 1.066 138 G HN 0.839 nan 8.290 nan 0.000 0.553 139 L N -1.933 119.302 121.223 0.020 0.000 2.482 139 L HA 0.630 4.969 4.340 -0.001 0.000 0.263 139 L C -0.974 175.931 176.870 0.057 0.000 0.957 139 L CA -0.489 54.367 54.840 0.028 0.000 0.836 139 L CB 2.338 44.404 42.059 0.012 0.000 1.324 139 L HN 0.621 nan 8.230 nan 0.000 0.406 140 E N 2.164 122.405 120.200 0.068 0.000 2.293 140 E HA 0.561 4.910 4.350 -0.001 0.000 0.270 140 E C -1.796 174.897 176.600 0.155 0.000 0.879 140 E CA -0.753 55.700 56.400 0.088 0.000 0.756 140 E CB 2.086 31.797 29.700 0.019 0.000 1.208 140 E HN 0.817 nan 8.360 nan 0.000 0.428 141 H N -0.608 118.452 119.070 -0.018 0.000 2.996 141 H HA 0.448 5.003 4.556 -0.001 0.000 0.368 141 H C -1.314 174.005 175.328 -0.015 0.000 1.185 141 H CA -1.013 55.026 56.048 -0.015 0.000 1.160 141 H CB 1.604 31.359 29.762 -0.012 0.000 1.820 141 H HN 0.307 nan 8.280 nan 0.000 0.547 142 E N 2.313 122.468 120.200 -0.075 0.000 2.121 142 E HA 0.260 4.609 4.350 -0.001 0.000 0.255 142 E C -0.459 176.115 176.600 -0.042 0.000 0.906 142 E CA -0.348 55.980 56.400 -0.120 0.000 0.745 142 E CB 1.073 30.737 29.700 -0.060 0.000 1.155 142 E HN 0.675 nan 8.360 nan 0.000 0.424 143 S N 2.211 117.870 115.700 -0.070 0.000 2.475 143 S HA 0.053 4.523 4.470 -0.001 0.000 0.224 143 S C 0.356 174.965 174.600 0.016 0.000 1.042 143 S CA 0.062 58.297 58.200 0.058 0.000 0.935 143 S CB 0.781 64.102 63.200 0.201 0.000 0.801 143 S HN 0.504 nan 8.310 nan 0.000 0.509 144 V N 1.945 121.847 119.914 -0.021 0.000 2.513 144 V HA 0.630 4.749 4.120 -0.001 0.000 0.299 144 V C -3.217 172.859 176.094 -0.030 0.000 1.035 144 V CA -2.733 59.556 62.300 -0.017 0.000 0.889 144 V CB 1.302 33.116 31.823 -0.015 0.000 0.988 144 V HN -0.073 nan 8.190 nan 0.000 0.440 145 P HA 0.331 nan 4.420 nan 0.000 0.264 145 P C 0.864 178.147 177.300 -0.028 0.000 1.193 145 P CA 1.704 64.790 63.100 -0.022 0.000 0.763 145 P CB 0.764 32.455 31.700 -0.015 0.000 0.810 146 G N 1.338 110.118 108.800 -0.033 0.000 2.157 146 G HA2 -0.174 3.786 3.960 -0.001 0.000 0.248 146 G HA3 -0.174 3.786 3.960 -0.001 0.000 0.248 146 G C -0.148 174.726 174.900 -0.043 0.000 0.979 146 G CA -0.177 44.903 45.100 -0.033 0.000 0.650 146 G HN 0.538 nan 8.290 nan 0.000 0.529 147 V N 0.724 120.603 119.914 -0.059 0.000 2.447 147 V HA 0.597 4.717 4.120 -0.001 0.000 0.292 147 V C 0.074 176.095 176.094 -0.122 0.000 1.021 147 V CA -0.813 61.440 62.300 -0.078 0.000 0.850 147 V CB 1.919 33.697 31.823 -0.075 0.000 1.005 147 V HN 0.255 nan 8.190 nan 0.000 0.426 148 V N 4.371 124.216 119.914 -0.114 0.000 2.435 148 V HA 0.497 4.617 4.120 -0.001 0.000 0.290 148 V C -0.058 175.944 176.094 -0.154 0.000 1.030 148 V CA -0.451 61.763 62.300 -0.143 0.000 0.881 148 V CB 1.845 33.613 31.823 -0.091 0.000 0.983 148 V HN 0.922 nan 8.190 nan 0.000 0.445 149 E N 2.502 122.561 120.200 -0.236 0.000 2.210 149 E HA 0.566 4.916 4.350 -0.001 0.000 0.266 149 E C -1.090 175.497 176.600 -0.022 0.000 0.883 149 E CA -0.369 55.940 56.400 -0.151 0.000 0.761 149 E CB 1.738 31.308 29.700 -0.217 0.000 1.156 149 E HN 0.678 nan 8.360 nan 0.000 0.412 150 S N 3.692 119.396 115.700 0.006 0.000 2.472 150 S HA 0.495 4.964 4.470 -0.001 0.000 0.303 150 S C -0.634 173.988 174.600 0.038 0.000 1.099 150 S CA -0.657 57.558 58.200 0.024 0.000 1.077 150 S CB 0.679 63.874 63.200 -0.009 0.000 1.031 150 S HN 0.416 nan 8.310 nan 0.000 0.487 151 L N 3.583 124.832 121.223 0.043 0.000 2.353 151 L HA 0.508 4.847 4.340 -0.001 0.000 0.270 151 L C -0.286 176.590 176.870 0.009 0.000 1.003 151 L CA -0.368 54.490 54.840 0.029 0.000 0.862 151 L CB 1.048 43.128 42.059 0.034 0.000 1.221 151 L HN 0.401 nan 8.230 nan 0.000 0.430 152 K N 2.398 122.796 120.400 -0.004 0.000 2.259 152 K HA 0.772 5.091 4.320 -0.001 0.000 0.249 152 K C -0.801 175.792 176.600 -0.011 0.000 0.942 152 K CA -0.830 55.447 56.287 -0.017 0.000 0.816 152 K CB 3.210 35.683 32.500 -0.045 0.000 1.155 152 K HN 0.339 nan 8.250 nan 0.000 0.428 153 V N -0.583 119.326 119.914 -0.008 0.000 2.715 153 V HA 0.737 4.857 4.120 -0.001 0.000 0.310 153 V C -0.835 175.263 176.094 0.006 0.000 1.054 153 V CA -0.988 61.314 62.300 0.003 0.000 0.928 153 V CB 1.635 33.465 31.823 0.011 0.000 1.007 153 V HN 0.859 nan 8.190 nan 0.000 0.437 154 M N 4.858 124.470 119.600 0.020 0.000 2.204 154 M HA 0.746 5.225 4.480 -0.001 0.000 0.293 154 M C -0.515 175.816 176.300 0.052 0.000 0.994 154 M CA 0.126 55.451 55.300 0.042 0.000 0.925 154 M CB 1.800 34.430 32.600 0.051 0.000 1.577 154 M HN 1.221 nan 8.290 nan 0.000 0.439 155 T N 1.306 115.895 114.554 0.057 0.000 2.907 155 T HA 0.509 4.858 4.350 -0.001 0.000 0.292 155 T C 0.660 175.388 174.700 0.047 0.000 1.043 155 T CA -0.739 61.388 62.100 0.044 0.000 1.003 155 T CB 1.733 70.618 68.868 0.028 0.000 1.084 155 T HN 0.959 nan 8.240 nan 0.000 0.483 156 R N 0.933 121.453 120.500 0.033 0.000 2.092 156 R HA 0.081 4.420 4.340 -0.001 0.000 0.231 156 R C -1.194 175.114 176.300 0.013 0.000 1.119 156 R CA 1.009 57.125 56.100 0.026 0.000 0.970 156 R CB -1.835 28.477 30.300 0.019 0.000 0.864 156 R HN 0.446 nan 8.270 nan 0.000 0.440 157 P HA -0.067 nan 4.420 nan 0.000 0.216 157 P C 0.626 177.908 177.300 -0.030 0.000 1.153 157 P CA 1.316 64.409 63.100 -0.011 0.000 0.848 157 P CB 0.033 31.724 31.700 -0.014 0.000 0.787 158 K N -0.879 119.511 120.400 -0.016 0.000 2.097 158 K HA -0.105 4.214 4.320 -0.001 0.000 0.206 158 K C 2.219 178.825 176.600 0.010 0.000 1.049 158 K CA 1.927 58.199 56.287 -0.025 0.000 0.933 158 K CB -1.298 31.211 32.500 0.015 0.000 0.717 158 K HN 0.181 nan 8.250 nan 0.000 0.442 159 T N -0.916 113.666 114.554 0.046 0.000 3.023 159 T HA -0.029 4.320 4.350 -0.001 0.000 0.266 159 T C 1.507 176.195 174.700 -0.019 0.000 1.093 159 T CA 0.894 63.023 62.100 0.049 0.000 1.129 159 T CB -0.065 68.859 68.868 0.094 0.000 0.899 159 T HN 0.212 nan 8.240 nan 0.000 0.491 160 E N 0.509 120.705 120.200 -0.007 0.000 2.047 160 E HA -0.066 4.283 4.350 -0.001 0.000 0.191 160 E C 2.652 179.273 176.600 0.034 0.000 0.987 160 E CA 0.756 57.165 56.400 0.014 0.000 0.799 160 E CB -0.098 29.611 29.700 0.016 0.000 0.752 160 E HN 0.434 nan 8.360 nan 0.000 0.449 161 R N 0.350 120.836 120.500 -0.023 0.000 2.094 161 R HA -0.194 4.145 4.340 -0.001 0.000 0.239 161 R C 2.394 178.759 176.300 0.107 0.000 1.137 161 R CA 1.305 57.369 56.100 -0.061 0.000 0.943 161 R CB -0.375 29.680 30.300 -0.409 0.000 0.850 161 R HN 0.146 nan 8.270 nan 0.000 0.433 162 I N 0.566 121.195 120.570 0.098 0.000 2.394 162 I HA -0.148 4.021 4.170 -0.001 0.000 0.251 162 I C 2.087 178.298 176.117 0.157 0.000 1.136 162 I CA 1.056 62.477 61.300 0.202 0.000 1.425 162 I CB -0.357 37.756 38.000 0.188 0.000 1.079 162 I HN 0.139 nan 8.210 nan 0.000 0.425 163 A N 0.410 123.269 122.820 0.065 0.000 1.877 163 A HA -0.210 4.109 4.320 -0.001 0.000 0.216 163 A C 2.469 180.145 177.584 0.153 0.000 1.186 163 A CA 1.696 53.755 52.037 0.036 0.000 0.620 163 A CB -0.591 18.465 19.000 0.092 0.000 0.822 163 A HN 0.411 nan 8.150 nan 0.000 0.443 164 R N -2.113 118.522 120.500 0.225 0.000 2.115 164 R HA -0.046 4.293 4.340 -0.001 0.000 0.230 164 R C 1.998 178.409 176.300 0.184 0.000 1.111 164 R CA 1.326 57.577 56.100 0.252 0.000 0.976 164 R CB -0.448 30.014 30.300 0.270 0.000 0.870 164 R HN 0.614 nan 8.270 nan 0.000 0.445 165 F N 1.589 121.608 119.950 0.115 0.000 2.102 165 F HA -0.196 4.331 4.527 -0.001 0.000 0.298 165 F C 2.330 178.147 175.800 0.029 0.000 1.105 165 F CA 1.566 59.632 58.000 0.110 0.000 1.239 165 F CB -0.288 38.819 39.000 0.177 0.000 0.991 165 F HN -0.024 nan 8.300 nan 0.000 0.474 166 A N 0.038 122.933 122.820 0.126 0.000 1.877 166 A HA -0.173 4.147 4.320 -0.001 0.000 0.216 166 A C 2.047 179.486 177.584 -0.241 0.000 1.186 166 A CA 1.833 53.814 52.037 -0.094 0.000 0.620 166 A CB -1.466 17.386 19.000 -0.246 0.000 0.822 166 A HN 0.436 nan 8.150 nan 0.000 0.443 167 F N 0.559 120.361 119.950 -0.248 0.000 2.146 167 F HA -0.097 4.429 4.527 -0.001 0.000 0.298 167 F C 2.062 177.597 175.800 -0.442 0.000 1.096 167 F CA 1.395 59.075 58.000 -0.534 0.000 1.275 167 F CB -0.516 37.700 39.000 -1.308 0.000 1.008 167 F HN 0.194 nan 8.300 nan 0.000 0.480 168 D N -0.671 119.630 120.400 -0.164 0.000 2.221 168 D HA -0.208 4.432 4.640 -0.001 0.000 0.204 168 D C 2.074 178.317 176.300 -0.096 0.000 0.982 168 D CA 1.039 55.008 54.000 -0.051 0.000 0.857 168 D CB -0.462 40.313 40.800 -0.042 0.000 0.934 168 D HN 0.253 nan 8.370 nan 0.000 0.475 169 F N 1.173 120.946 119.950 -0.295 0.000 2.219 169 F HA 0.052 4.578 4.527 -0.001 0.000 0.294 169 F C 2.255 178.058 175.800 0.005 0.000 1.086 169 F CA 0.986 58.865 58.000 -0.201 0.000 1.330 169 F CB -0.054 38.762 39.000 -0.307 0.000 1.047 169 F HN -0.090 nan 8.300 nan 0.000 0.495 170 A N 0.188 123.132 122.820 0.206 0.000 1.883 170 A HA -0.248 4.071 4.320 -0.001 0.000 0.217 170 A C 2.116 179.742 177.584 0.070 0.000 1.186 170 A CA 2.032 54.167 52.037 0.165 0.000 0.624 170 A CB -0.782 18.313 19.000 0.159 0.000 0.822 170 A HN 0.346 nan 8.150 nan 0.000 0.444 171 K N -0.032 120.394 120.400 0.043 0.000 2.020 171 K HA -0.165 4.154 4.320 -0.001 0.000 0.212 171 K C 2.133 178.668 176.600 -0.109 0.000 1.050 171 K CA 2.109 58.405 56.287 0.015 0.000 0.929 171 K CB -0.232 32.309 32.500 0.069 0.000 0.714 171 K HN 0.454 nan 8.250 nan 0.000 0.443 172 K N -1.068 119.176 120.400 -0.260 0.000 2.147 172 K HA -0.132 4.187 4.320 -0.001 0.000 0.205 172 K C 0.645 176.840 176.600 -0.675 0.000 1.049 172 K CA 1.395 57.364 56.287 -0.529 0.000 0.936 172 K CB 0.083 32.097 32.500 -0.810 0.000 0.722 172 K HN 0.263 nan 8.250 nan 0.000 0.446 173 Y N 0.622 120.782 120.300 -0.235 0.000 2.681 173 Y HA 0.241 4.790 4.550 -0.001 0.000 0.267 173 Y C -0.251 175.605 175.900 -0.073 0.000 1.166 173 Y CA -0.671 57.315 58.100 -0.189 0.000 1.209 173 Y CB 0.279 38.555 38.460 -0.307 0.000 1.161 173 Y HN 0.046 nan 8.280 nan 0.000 0.534 174 N N 1.506 120.220 118.700 0.024 0.000 2.714 174 N HA -0.209 4.530 4.740 -0.001 0.000 0.252 174 N C -0.461 175.101 175.510 0.087 0.000 1.014 174 N CA 0.586 53.666 53.050 0.048 0.000 0.735 174 N CB -0.505 38.004 38.487 0.037 0.000 0.924 174 N HN 0.305 nan 8.380 nan 0.000 0.540 175 R N 0.540 121.107 120.500 0.112 0.000 2.457 175 R HA 0.310 4.649 4.340 -0.001 0.000 0.284 175 R C 1.352 177.726 176.300 0.123 0.000 1.024 175 R CA -0.109 56.070 56.100 0.131 0.000 1.025 175 R CB 0.758 31.162 30.300 0.173 0.000 1.063 175 R HN 0.137 nan 8.270 nan 0.000 0.493 176 K N -0.568 119.903 120.400 0.119 0.000 2.380 176 K HA 0.316 4.636 4.320 -0.001 0.000 0.198 176 K C -0.372 176.306 176.600 0.131 0.000 1.070 176 K CA 0.224 56.580 56.287 0.114 0.000 1.040 176 K CB 0.950 33.504 32.500 0.090 0.000 0.903 176 K HN 0.303 nan 8.250 nan 0.000 0.549 177 S N 0.598 116.382 115.700 0.141 0.000 2.532 177 S HA 0.460 4.929 4.470 -0.001 0.000 0.299 177 S C -1.168 173.522 174.600 0.151 0.000 1.105 177 S CA -0.678 57.613 58.200 0.151 0.000 1.018 177 S CB 2.106 65.391 63.200 0.142 0.000 1.021 177 S HN -0.166 nan 8.310 nan 0.000 0.483 178 V N 3.505 123.513 119.914 0.156 0.000 2.444 178 V HA 0.516 4.636 4.120 -0.001 0.000 0.294 178 V C -0.366 175.789 176.094 0.101 0.000 1.022 178 V CA -0.497 61.844 62.300 0.069 0.000 0.850 178 V CB 1.979 33.736 31.823 -0.110 0.000 0.992 178 V HN 0.901 nan 8.190 nan 0.000 0.426 179 T N 4.435 119.047 114.554 0.097 0.000 2.770 179 T HA 0.633 4.983 4.350 -0.001 0.000 0.283 179 T C 0.160 174.928 174.700 0.113 0.000 0.988 179 T CA -0.265 61.915 62.100 0.134 0.000 0.957 179 T CB 1.530 70.510 68.868 0.187 0.000 0.930 179 T HN 0.860 nan 8.240 nan 0.000 0.443 180 A N 3.390 126.310 122.820 0.166 0.000 2.409 180 A HA 0.582 4.901 4.320 -0.001 0.000 0.267 180 A C 0.077 177.847 177.584 0.311 0.000 1.127 180 A CA -0.443 51.760 52.037 0.277 0.000 0.795 180 A CB 0.144 19.321 19.000 0.295 0.000 1.061 180 A HN 0.698 nan 8.150 nan 0.000 0.502 181 V N 4.860 124.934 119.914 0.266 0.000 2.398 181 V HA 0.582 4.702 4.120 -0.001 0.000 0.286 181 V C -0.043 176.131 176.094 0.135 0.000 1.026 181 V CA -0.147 62.193 62.300 0.067 0.000 0.868 181 V CB 0.687 32.486 31.823 -0.039 0.000 0.982 181 V HN 1.226 nan 8.190 nan 0.000 0.443 182 H N 2.200 121.281 119.070 0.017 0.000 2.933 182 H HA 0.632 5.187 4.556 -0.001 0.000 0.310 182 H C -0.736 174.533 175.328 -0.099 0.000 1.351 182 H CA -1.172 54.899 56.048 0.039 0.000 1.137 182 H CB 1.730 31.595 29.762 0.171 0.000 1.853 182 H HN 0.279 nan 8.280 nan 0.000 0.539 183 K N 0.062 120.573 120.400 0.185 0.000 3.237 183 K HA 0.532 4.851 4.320 -0.001 0.000 0.197 183 K C 0.243 176.976 176.600 0.221 0.000 1.133 183 K CA 0.084 56.415 56.287 0.073 0.000 0.944 183 K CB 0.192 32.683 32.500 -0.016 0.000 0.952 183 K HN 0.651 nan 8.250 nan 0.000 0.515 184 A N 0.868 123.956 122.820 0.446 0.000 2.168 184 A HA -0.145 4.174 4.320 -0.001 0.000 0.215 184 A C 1.621 179.284 177.584 0.133 0.000 1.152 184 A CA 1.153 53.312 52.037 0.205 0.000 0.716 184 A CB -0.382 18.634 19.000 0.026 0.000 0.794 184 A HN 0.669 nan 8.150 nan 0.000 0.465 185 N N 0.620 119.400 118.700 0.133 0.000 2.244 185 N HA -0.117 4.623 4.740 -0.001 0.000 0.183 185 N C 1.368 176.909 175.510 0.052 0.000 1.016 185 N CA 1.917 55.012 53.050 0.076 0.000 0.866 185 N CB -0.380 38.139 38.487 0.052 0.000 0.980 185 N HN 0.561 nan 8.380 nan 0.000 0.430 186 I N -0.392 120.209 120.570 0.052 0.000 2.900 186 I HA 0.106 4.275 4.170 -0.001 0.000 0.251 186 I C 0.506 176.651 176.117 0.046 0.000 1.102 186 I CA 0.178 61.502 61.300 0.039 0.000 1.457 186 I CB -0.016 38.002 38.000 0.029 0.000 1.285 186 I HN -0.071 nan 8.210 nan 0.000 0.459 187 M N 2.693 122.330 119.600 0.062 0.000 3.436 187 M HA 0.129 4.608 4.480 -0.001 0.000 0.240 187 M C 0.888 177.226 176.300 0.062 0.000 1.469 187 M CA 0.474 55.810 55.300 0.061 0.000 1.622 187 M CB -0.574 32.071 32.600 0.076 0.000 1.098 187 M HN 0.170 nan 8.290 nan 0.000 0.568 188 K N -0.049 120.380 120.400 0.048 0.000 2.211 188 K HA -0.119 4.200 4.320 -0.001 0.000 0.203 188 K C 1.540 178.162 176.600 0.036 0.000 1.050 188 K CA 0.901 57.213 56.287 0.042 0.000 0.945 188 K CB 0.179 32.700 32.500 0.034 0.000 0.732 188 K HN 0.280 nan 8.250 nan 0.000 0.451 189 L N 0.303 121.548 121.223 0.037 0.000 2.071 189 L HA 0.062 4.401 4.340 -0.001 0.000 0.201 189 L C 2.332 179.229 176.870 0.045 0.000 1.076 189 L CA 1.751 56.612 54.840 0.035 0.000 0.755 189 L CB -1.043 41.034 42.059 0.030 0.000 0.915 189 L HN 0.165 nan 8.230 nan 0.000 0.445 190 G N -1.321 107.509 108.800 0.050 0.000 2.414 190 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.215 190 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.215 190 G C 1.092 176.050 174.900 0.096 0.000 1.188 190 G CA 0.877 46.014 45.100 0.062 0.000 0.783 190 G HN 0.361 nan 8.290 nan 0.000 0.537 191 D N 0.173 120.632 120.400 0.098 0.000 2.323 191 D HA 0.089 4.729 4.640 -0.001 0.000 0.209 191 D C 2.526 178.878 176.300 0.088 0.000 0.973 191 D CA 0.806 54.891 54.000 0.141 0.000 0.874 191 D CB -0.275 40.634 40.800 0.181 0.000 0.930 191 D HN 0.279 nan 8.370 nan 0.000 0.521 192 G N 0.801 109.628 108.800 0.045 0.000 2.421 192 G HA2 -0.225 3.735 3.960 -0.001 0.000 0.216 192 G HA3 -0.225 3.735 3.960 -0.001 0.000 0.216 192 G C 1.544 176.455 174.900 0.019 0.000 1.171 192 G CA 0.430 45.528 45.100 -0.004 0.000 0.775 192 G HN 0.249 nan 8.290 nan 0.000 0.543 193 L N -0.252 121.006 121.223 0.058 0.000 2.013 193 L HA -0.039 4.300 4.340 -0.001 0.000 0.212 193 L C 2.470 179.389 176.870 0.082 0.000 1.073 193 L CA 1.893 56.771 54.840 0.064 0.000 0.753 193 L CB -0.688 41.418 42.059 0.079 0.000 0.890 193 L HN 0.233 nan 8.230 nan 0.000 0.432 194 F N 0.386 120.334 119.950 -0.005 0.000 2.046 194 F HA -0.267 4.259 4.527 -0.001 0.000 0.297 194 F C 2.859 178.656 175.800 -0.004 0.000 1.123 194 F CA 2.300 60.308 58.000 0.013 0.000 1.199 194 F CB -0.440 38.587 39.000 0.045 0.000 0.972 194 F HN 0.097 nan 8.300 nan 0.000 0.474 195 R N 0.392 120.945 120.500 0.089 0.000 2.103 195 R HA -0.220 4.120 4.340 -0.001 0.000 0.242 195 R C 1.973 178.234 176.300 -0.066 0.000 1.142 195 R CA 2.040 58.096 56.100 -0.072 0.000 0.960 195 R CB -0.543 29.517 30.300 -0.400 0.000 0.858 195 R HN 0.322 nan 8.270 nan 0.000 0.439 196 N N 0.780 119.448 118.700 -0.053 0.000 2.080 196 N HA -0.131 4.609 4.740 -0.001 0.000 0.189 196 N C 1.954 177.447 175.510 -0.027 0.000 1.036 196 N CA 1.552 54.586 53.050 -0.027 0.000 0.846 196 N CB -0.324 38.155 38.487 -0.014 0.000 1.015 196 N HN 0.281 nan 8.380 nan 0.000 0.423 197 I N 1.144 121.682 120.570 -0.054 0.000 2.208 197 I HA -0.225 3.945 4.170 -0.001 0.000 0.245 197 I C 1.862 177.956 176.117 -0.039 0.000 1.097 197 I CA 0.750 62.019 61.300 -0.052 0.000 1.363 197 I CB -0.158 37.797 38.000 -0.077 0.000 1.051 197 I HN 0.074 nan 8.210 nan 0.000 0.413 198 I N 0.729 121.232 120.570 -0.111 0.000 2.202 198 I HA -0.239 3.931 4.170 -0.001 0.000 0.242 198 I C 2.906 179.122 176.117 0.165 0.000 1.091 198 I CA 2.260 63.558 61.300 -0.003 0.000 1.368 198 I CB -1.727 36.185 38.000 -0.146 0.000 1.058 198 I HN 0.397 nan 8.210 nan 0.000 0.410 199 T N -1.308 113.301 114.554 0.092 0.000 2.867 199 T HA -0.146 4.204 4.350 -0.001 0.000 0.268 199 T C 1.638 176.375 174.700 0.061 0.000 1.057 199 T CA 1.217 63.381 62.100 0.106 0.000 1.136 199 T CB -0.359 68.555 68.868 0.077 0.000 0.874 199 T HN 0.397 nan 8.240 nan 0.000 0.466 200 E N 0.924 121.147 120.200 0.038 0.000 2.047 200 E HA 0.060 4.410 4.350 -0.001 0.000 0.191 200 E C 2.242 178.845 176.600 0.004 0.000 0.987 200 E CA 1.123 57.532 56.400 0.015 0.000 0.799 200 E CB -0.230 29.476 29.700 0.010 0.000 0.752 200 E HN 0.492 nan 8.360 nan 0.000 0.449 201 I N 1.127 121.718 120.570 0.036 0.000 2.454 201 I HA -0.168 4.001 4.170 -0.001 0.000 0.254 201 I C 2.378 178.420 176.117 -0.124 0.000 1.156 201 I CA 1.000 62.323 61.300 0.037 0.000 1.433 201 I CB -0.615 37.481 38.000 0.160 0.000 1.082 201 I HN 0.187 nan 8.210 nan 0.000 0.432 202 G N 0.402 109.068 108.800 -0.223 0.000 2.414 202 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.215 202 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.215 202 G C 1.548 176.320 174.900 -0.213 0.000 1.188 202 G CA 0.308 45.111 45.100 -0.495 0.000 0.783 202 G HN 0.376 nan 8.290 nan 0.000 0.537 203 Q N 0.031 119.778 119.800 -0.089 0.000 2.119 203 Q HA 0.014 4.353 4.340 -0.001 0.000 0.201 203 Q C 2.544 178.502 176.000 -0.070 0.000 0.972 203 Q CA 1.189 56.959 55.803 -0.055 0.000 0.847 203 Q CB -0.030 28.696 28.738 -0.021 0.000 0.903 203 Q HN 0.405 nan 8.270 nan 0.000 0.433 204 K N 0.272 120.626 120.400 -0.076 0.000 2.137 204 K HA -0.037 4.282 4.320 -0.001 0.000 0.202 204 K C 1.489 178.005 176.600 -0.140 0.000 1.052 204 K CA 0.978 57.215 56.287 -0.084 0.000 0.961 204 K CB 0.290 32.754 32.500 -0.059 0.000 0.741 204 K HN 0.184 nan 8.250 nan 0.000 0.452 205 E N -0.827 119.258 120.200 -0.190 0.000 2.447 205 E HA 0.049 4.399 4.350 -0.001 0.000 0.204 205 E C -0.499 175.666 176.600 -0.725 0.000 0.977 205 E CA 0.193 56.344 56.400 -0.415 0.000 0.950 205 E CB 0.610 30.062 29.700 -0.413 0.000 0.975 205 E HN 0.207 nan 8.360 nan 0.000 0.496 206 Y N -0.069 120.071 120.300 -0.267 0.000 2.513 206 Y HA 0.247 4.797 4.550 -0.001 0.000 0.341 206 Y C -2.228 173.554 175.900 -0.196 0.000 1.075 206 Y CA -1.909 56.036 58.100 -0.257 0.000 1.190 206 Y CB 1.221 39.421 38.460 -0.433 0.000 1.111 206 Y HN 0.027 nan 8.280 nan 0.000 0.644 207 P HA -0.034 nan 4.420 nan 0.000 0.224 207 P C 0.753 178.061 177.300 0.013 0.000 1.157 207 P CA 1.179 64.265 63.100 -0.024 0.000 0.799 207 P CB 0.547 32.224 31.700 -0.038 0.000 0.809 208 D N -0.564 119.854 120.400 0.030 0.000 2.378 208 D HA 0.005 4.645 4.640 -0.001 0.000 0.222 208 D C 0.673 177.021 176.300 0.079 0.000 0.980 208 D CA 0.755 54.783 54.000 0.048 0.000 0.907 208 D CB -0.126 40.703 40.800 0.047 0.000 0.899 208 D HN 0.267 nan 8.370 nan 0.000 0.527 209 I N 1.092 121.722 120.570 0.100 0.000 2.378 209 I HA 0.109 4.278 4.170 -0.001 0.000 0.291 209 I C -0.357 175.847 176.117 0.146 0.000 0.992 209 I CA -0.957 60.431 61.300 0.147 0.000 1.154 209 I CB 1.790 39.929 38.000 0.233 0.000 1.315 209 I HN -0.396 nan 8.210 nan 0.000 0.448 210 D N 5.945 126.434 120.400 0.147 0.000 2.358 210 D HA 0.213 4.852 4.640 -0.001 0.000 0.258 210 D C -0.239 176.178 176.300 0.194 0.000 1.223 210 D CA 0.168 54.251 54.000 0.139 0.000 0.886 210 D CB 1.079 41.948 40.800 0.114 0.000 1.120 210 D HN 0.035 nan 8.370 nan 0.000 0.482 211 V N 1.838 121.867 119.914 0.191 0.000 2.716 211 V HA 0.730 4.849 4.120 -0.001 0.000 0.304 211 V C 0.501 176.699 176.094 0.172 0.000 1.053 211 V CA -0.578 61.863 62.300 0.235 0.000 0.984 211 V CB 1.524 33.495 31.823 0.247 0.000 1.021 211 V HN 0.731 nan 8.190 nan 0.000 0.467 212 S N 1.583 117.389 115.700 0.176 0.000 2.636 212 S HA 0.775 5.244 4.470 -0.001 0.000 0.268 212 S C -0.956 173.753 174.600 0.182 0.000 1.159 212 S CA -0.882 57.413 58.200 0.159 0.000 0.815 212 S CB 1.863 65.153 63.200 0.151 0.000 1.130 212 S HN 0.675 nan 8.310 nan 0.000 0.471 213 S N 0.121 115.934 115.700 0.189 0.000 2.569 213 S HA 0.831 5.300 4.470 -0.001 0.000 0.280 213 S C -1.346 173.360 174.600 0.177 0.000 1.111 213 S CA -0.716 57.634 58.200 0.251 0.000 0.887 213 S CB 1.574 64.981 63.200 0.346 0.000 1.095 213 S HN 0.870 nan 8.310 nan 0.000 0.476 214 I N 1.809 122.416 120.570 0.061 0.000 2.722 214 I HA 0.457 4.627 4.170 -0.001 0.000 0.292 214 I C -1.560 174.325 176.117 -0.387 0.000 1.267 214 I CA -0.939 60.321 61.300 -0.066 0.000 1.036 214 I CB 1.118 39.144 38.000 0.043 0.000 1.281 214 I HN 0.666 nan 8.210 nan 0.000 0.423 215 I N 7.108 127.474 120.570 -0.341 0.000 2.692 215 I HA 0.027 4.196 4.170 -0.001 0.000 0.284 215 I C 1.236 177.149 176.117 -0.339 0.000 1.159 215 I CA 0.222 61.269 61.300 -0.420 0.000 1.423 215 I CB 1.477 39.355 38.000 -0.203 0.000 1.380 215 I HN 0.505 nan 8.210 nan 0.000 0.580 216 V N 5.316 124.974 119.914 -0.428 0.000 2.343 216 V HA -0.276 3.844 4.120 -0.001 0.000 0.247 216 V C 1.897 177.814 176.094 -0.295 0.000 1.051 216 V CA 2.639 64.678 62.300 -0.436 0.000 1.036 216 V CB -0.568 30.773 31.823 -0.803 0.000 0.654 216 V HN 1.052 nan 8.190 nan 0.000 0.451 217 D N -0.423 119.829 120.400 -0.246 0.000 2.117 217 D HA -0.265 4.374 4.640 -0.001 0.000 0.197 217 D C 2.039 178.277 176.300 -0.105 0.000 0.987 217 D CA 1.973 55.881 54.000 -0.154 0.000 0.829 217 D CB -1.137 39.592 40.800 -0.119 0.000 0.961 217 D HN 0.614 nan 8.370 nan 0.000 0.460 218 N N 0.519 119.162 118.700 -0.094 0.000 2.166 218 N HA -0.169 4.570 4.740 -0.001 0.000 0.186 218 N C 1.808 177.312 175.510 -0.011 0.000 1.019 218 N CA 1.277 54.302 53.050 -0.041 0.000 0.856 218 N CB -0.084 38.386 38.487 -0.028 0.000 0.993 218 N HN 0.267 nan 8.380 nan 0.000 0.426 219 A N 0.315 123.096 122.820 -0.065 0.000 1.930 219 A HA -0.054 4.265 4.320 -0.001 0.000 0.217 219 A C 2.434 179.965 177.584 -0.087 0.000 1.175 219 A CA 1.400 53.390 52.037 -0.078 0.000 0.627 219 A CB -0.571 18.284 19.000 -0.242 0.000 0.815 219 A HN 0.351 nan 8.150 nan 0.000 0.443 220 S N -0.674 114.963 115.700 -0.105 0.000 2.353 220 S HA -0.224 4.245 4.470 -0.001 0.000 0.222 220 S C 2.074 176.654 174.600 -0.033 0.000 1.035 220 S CA 1.763 59.913 58.200 -0.084 0.000 1.025 220 S CB -0.426 62.721 63.200 -0.089 0.000 0.902 220 S HN 0.648 nan 8.310 nan 0.000 0.440 221 M N 0.906 120.496 119.600 -0.017 0.000 2.080 221 M HA -0.214 4.265 4.480 -0.001 0.000 0.260 221 M C 2.252 178.577 176.300 0.041 0.000 1.068 221 M CA 1.690 56.992 55.300 0.004 0.000 1.109 221 M CB -0.225 32.375 32.600 -0.001 0.000 1.342 221 M HN 0.169 nan 8.290 nan 0.000 0.405 222 Q N 0.026 119.882 119.800 0.093 0.000 2.170 222 Q HA -0.055 4.284 4.340 -0.001 0.000 0.203 222 Q C 1.825 177.972 176.000 0.244 0.000 0.976 222 Q CA 2.090 57.993 55.803 0.168 0.000 0.858 222 Q CB -0.370 28.550 28.738 0.303 0.000 0.907 222 Q HN 0.658 nan 8.270 nan 0.000 0.433 223 A N -0.645 122.307 122.820 0.220 0.000 1.968 223 A HA -0.069 4.251 4.320 -0.001 0.000 0.217 223 A C 2.016 179.625 177.584 0.040 0.000 1.169 223 A CA 1.404 53.538 52.037 0.162 0.000 0.638 223 A CB -0.578 18.405 19.000 -0.027 0.000 0.812 223 A HN 0.338 nan 8.150 nan 0.000 0.446 224 V N -3.554 116.366 119.914 0.010 0.000 2.951 224 V HA 0.282 4.401 4.120 -0.001 0.000 0.255 224 V C 2.165 178.257 176.094 -0.003 0.000 1.088 224 V CA 1.453 63.745 62.300 -0.014 0.000 1.109 224 V CB -0.569 31.240 31.823 -0.022 0.000 0.724 224 V HN 0.419 nan 8.190 nan 0.000 0.471 225 A N 0.847 123.674 122.820 0.013 0.000 1.942 225 A HA 0.309 4.628 4.320 -0.001 0.000 0.209 225 A C 1.451 179.043 177.584 0.014 0.000 1.214 225 A CA 0.638 52.682 52.037 0.012 0.000 0.686 225 A CB 0.099 19.106 19.000 0.012 0.000 0.871 225 A HN 0.612 nan 8.150 nan 0.000 0.460 226 K N -0.515 119.891 120.400 0.010 0.000 3.098 226 K HA 0.260 4.579 4.320 -0.001 0.000 0.170 226 K C -2.615 173.952 176.600 -0.055 0.000 1.106 226 K CA -1.388 54.897 56.287 -0.004 0.000 0.864 226 K CB 1.506 33.992 32.500 -0.024 0.000 1.047 226 K HN 0.034 nan 8.250 nan 0.000 0.609 227 P HA -0.144 nan 4.420 nan 0.000 0.223 227 P C 0.465 177.693 177.300 -0.120 0.000 1.144 227 P CA 1.180 64.248 63.100 -0.054 0.000 0.783 227 P CB 0.088 31.672 31.700 -0.193 0.000 0.771 228 H N -0.633 118.422 119.070 -0.026 0.000 2.524 228 H HA -0.059 4.496 4.556 -0.001 0.000 0.282 228 H C 2.163 177.438 175.328 -0.087 0.000 1.016 228 H CA 0.929 56.962 56.048 -0.026 0.000 1.270 228 H CB -0.361 29.388 29.762 -0.022 0.000 1.394 228 H HN 0.336 nan 8.280 nan 0.000 0.568 229 Q N 0.446 120.149 119.800 -0.161 0.000 2.369 229 Q HA -0.055 4.284 4.340 -0.001 0.000 0.206 229 Q C -0.314 175.484 176.000 -0.335 0.000 0.963 229 Q CA 0.568 56.184 55.803 -0.311 0.000 0.894 229 Q CB 0.081 28.515 28.738 -0.506 0.000 0.965 229 Q HN 0.342 nan 8.270 nan 0.000 0.475 230 F N 0.440 120.418 119.950 0.048 0.000 2.399 230 F HA 0.284 4.811 4.527 -0.001 0.000 0.328 230 F C 0.799 176.638 175.800 0.064 0.000 1.084 230 F CA -0.945 57.082 58.000 0.045 0.000 1.053 230 F CB 1.437 40.450 39.000 0.022 0.000 1.209 230 F HN -0.066 nan 8.300 nan 0.000 0.502 231 D N 0.239 120.817 120.400 0.296 0.000 3.054 231 D HA 0.157 4.796 4.640 -0.001 0.000 0.209 231 D C -0.783 175.630 176.300 0.188 0.000 1.527 231 D CA 0.594 54.718 54.000 0.207 0.000 1.427 231 D CB 0.456 41.357 40.800 0.169 0.000 1.059 231 D HN 0.085 nan 8.370 nan 0.000 0.243 232 V N 2.846 122.856 119.914 0.160 0.000 2.370 232 V HA 0.399 4.518 4.120 -0.001 0.000 0.283 232 V C -0.111 176.028 176.094 0.074 0.000 1.023 232 V CA -0.544 61.827 62.300 0.118 0.000 0.857 232 V CB 1.366 33.253 31.823 0.105 0.000 0.985 232 V HN 0.170 nan 8.190 nan 0.000 0.443 233 L N 5.848 127.097 121.223 0.044 0.000 2.289 233 L HA 0.620 4.959 4.340 -0.001 0.000 0.285 233 L C -0.559 176.323 176.870 0.021 0.000 1.049 233 L CA -0.692 54.148 54.840 0.001 0.000 0.804 233 L CB 1.747 43.758 42.059 -0.080 0.000 1.195 233 L HN 0.360 nan 8.230 nan 0.000 0.428 234 V N 1.468 121.414 119.914 0.053 0.000 2.448 234 V HA 0.667 4.787 4.120 -0.001 0.000 0.295 234 V C 0.139 176.389 176.094 0.259 0.000 1.025 234 V CA -0.463 61.909 62.300 0.121 0.000 0.859 234 V CB 1.477 33.349 31.823 0.082 0.000 0.988 234 V HN 0.909 nan 8.190 nan 0.000 0.431 235 T N 3.082 117.761 114.554 0.208 0.000 2.883 235 T HA 0.698 5.047 4.350 -0.001 0.000 0.301 235 T C -3.141 171.509 174.700 -0.083 0.000 1.158 235 T CA -2.292 59.856 62.100 0.081 0.000 1.007 235 T CB 2.590 71.495 68.868 0.062 0.000 1.186 235 T HN 0.355 nan 8.240 nan 0.000 0.499 236 P HA 0.119 nan 4.420 nan 0.000 0.271 236 P C 1.305 178.430 177.300 -0.292 0.000 1.244 236 P CA -0.159 62.671 63.100 -0.449 0.000 0.793 236 P CB 0.350 31.629 31.700 -0.702 0.000 0.984 237 S N 1.213 116.778 115.700 -0.226 0.000 2.372 237 S HA -0.273 4.196 4.470 -0.001 0.000 0.227 237 S C 1.716 176.114 174.600 -0.337 0.000 1.044 237 S CA 1.908 59.993 58.200 -0.192 0.000 1.050 237 S CB -1.381 61.618 63.200 -0.336 0.000 0.901 237 S HN 0.489 nan 8.310 nan 0.000 0.447 238 M N -0.302 118.972 119.600 -0.543 0.000 2.296 238 M HA 0.049 4.528 4.480 -0.001 0.000 0.265 238 M C 1.119 177.213 176.300 -0.344 0.000 1.064 238 M CA 1.500 56.483 55.300 -0.529 0.000 1.109 238 M CB -1.552 30.673 32.600 -0.625 0.000 1.396 238 M HN 0.375 nan 8.290 nan 0.000 0.430 239 Y N 0.563 120.785 120.300 -0.129 0.000 2.449 239 Y HA 0.496 5.046 4.550 -0.001 0.000 0.254 239 Y C 2.505 178.353 175.900 -0.086 0.000 1.140 239 Y CA -0.151 57.882 58.100 -0.111 0.000 1.272 239 Y CB -1.139 37.242 38.460 -0.132 0.000 1.114 239 Y HN 0.265 nan 8.280 nan 0.000 0.525 240 G N -0.741 108.076 108.800 0.028 0.000 2.430 240 G HA2 -0.158 3.801 3.960 -0.001 0.000 0.216 240 G HA3 -0.158 3.801 3.960 -0.001 0.000 0.216 240 G C 1.773 176.698 174.900 0.043 0.000 1.146 240 G CA 1.268 46.389 45.100 0.035 0.000 0.793 240 G HN 0.268 nan 8.290 nan 0.000 0.537 241 T N 1.140 115.715 114.554 0.036 0.000 2.708 241 T HA -0.055 4.295 4.350 -0.001 0.000 0.266 241 T C 2.392 177.108 174.700 0.026 0.000 1.037 241 T CA 0.950 63.076 62.100 0.043 0.000 1.146 241 T CB -0.172 68.720 68.868 0.040 0.000 0.865 241 T HN 0.230 nan 8.240 nan 0.000 0.435 242 I N 0.597 121.177 120.570 0.018 0.000 2.142 242 I HA -0.142 4.028 4.170 -0.001 0.000 0.240 242 I C 2.256 178.345 176.117 -0.047 0.000 1.078 242 I CA 1.203 62.499 61.300 -0.007 0.000 1.343 242 I CB -0.327 37.675 38.000 0.002 0.000 1.046 242 I HN 0.207 nan 8.210 nan 0.000 0.405 243 L N 0.281 121.472 121.223 -0.053 0.000 2.079 243 L HA -0.182 4.157 4.340 -0.001 0.000 0.210 243 L C 2.627 179.393 176.870 -0.174 0.000 1.081 243 L CA 1.599 56.367 54.840 -0.121 0.000 0.752 243 L CB -1.217 40.774 42.059 -0.113 0.000 0.896 243 L HN 0.368 nan 8.230 nan 0.000 0.433 244 G N -0.411 108.351 108.800 -0.062 0.000 2.422 244 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.218 244 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.218 244 G C 1.419 176.259 174.900 -0.100 0.000 1.146 244 G CA 0.501 45.607 45.100 0.009 0.000 0.769 244 G HN 0.319 nan 8.290 nan 0.000 0.547 245 N N 0.396 119.060 118.700 -0.060 0.000 2.331 245 N HA 0.019 4.758 4.740 -0.001 0.000 0.180 245 N C 2.209 177.643 175.510 -0.126 0.000 1.019 245 N CA 0.466 53.483 53.050 -0.055 0.000 0.881 245 N CB 0.016 38.494 38.487 -0.015 0.000 0.972 245 N HN 0.332 nan 8.380 nan 0.000 0.435 246 I N 0.716 121.179 120.570 -0.179 0.000 2.252 246 I HA -0.146 4.024 4.170 -0.001 0.000 0.245 246 I C 2.485 178.418 176.117 -0.307 0.000 1.102 246 I CA 1.048 62.231 61.300 -0.194 0.000 1.385 246 I CB -0.555 37.339 38.000 -0.176 0.000 1.064 246 I HN 0.099 nan 8.210 nan 0.000 0.414 247 G N 0.628 109.075 108.800 -0.590 0.000 2.476 247 G HA2 -0.303 3.656 3.960 -0.001 0.000 0.218 247 G HA3 -0.303 3.656 3.960 -0.001 0.000 0.218 247 G C 1.852 176.397 174.900 -0.591 0.000 1.164 247 G CA 0.971 45.426 45.100 -1.075 0.000 0.768 247 G HN 0.497 nan 8.290 nan 0.000 0.560 248 A N 1.160 123.806 122.820 -0.289 0.000 1.877 248 A HA 0.250 4.570 4.320 -0.001 0.000 0.216 248 A C 2.864 180.452 177.584 0.007 0.000 1.186 248 A CA 2.445 54.528 52.037 0.076 0.000 0.620 248 A CB -0.935 18.137 19.000 0.121 0.000 0.822 248 A HN 0.882 nan 8.150 nan 0.000 0.443 249 A N -0.522 122.268 122.820 -0.049 0.000 1.883 249 A HA -0.079 4.240 4.320 -0.001 0.000 0.217 249 A C 1.962 179.525 177.584 -0.035 0.000 1.186 249 A CA 1.803 53.818 52.037 -0.038 0.000 0.624 249 A CB -0.680 18.292 19.000 -0.047 0.000 0.822 249 A HN 0.404 nan 8.150 nan 0.000 0.444 250 L N -0.335 120.849 121.223 -0.066 0.000 2.137 250 L HA -0.210 4.129 4.340 -0.001 0.000 0.213 250 L C 2.161 179.028 176.870 -0.005 0.000 1.085 250 L CA 2.196 57.006 54.840 -0.051 0.000 0.760 250 L CB -0.787 41.216 42.059 -0.093 0.000 0.893 250 L HN 0.732 nan 8.230 nan 0.000 0.434 251 I N -5.303 115.285 120.570 0.030 0.000 4.018 251 I HA 0.522 4.691 4.170 -0.001 0.000 0.337 251 I C 1.189 177.337 176.117 0.053 0.000 1.327 251 I CA 0.521 61.860 61.300 0.065 0.000 1.100 251 I CB 0.270 38.347 38.000 0.129 0.000 1.025 251 I HN 0.148 nan 8.210 nan 0.000 0.396 252 G N 0.426 109.244 108.800 0.031 0.000 2.159 252 G HA2 0.229 4.188 3.960 -0.001 0.000 0.170 252 G HA3 0.229 4.188 3.960 -0.001 0.000 0.170 252 G C 0.470 175.371 174.900 0.002 0.000 1.007 252 G CA -0.291 44.817 45.100 0.015 0.000 0.672 252 G HN 1.472 nan 8.290 nan 0.000 0.507 253 G N -1.230 107.576 108.800 0.010 0.000 2.515 253 G HA2 0.371 4.330 3.960 -0.001 0.000 0.686 253 G HA3 0.371 4.330 3.960 -0.001 0.000 0.686 253 G C -1.250 173.639 174.900 -0.019 0.000 1.274 253 G CA 0.147 45.241 45.100 -0.011 0.000 0.874 253 G HN 0.448 nan 8.290 nan 0.000 0.631 254 P HA -0.020 nan 4.420 nan 0.000 0.219 254 P C 1.931 179.069 177.300 -0.270 0.000 1.146 254 P CA 1.932 64.964 63.100 -0.114 0.000 0.808 254 P CB -0.031 31.578 31.700 -0.153 0.000 0.779 255 G N -0.982 107.639 108.800 -0.298 0.000 2.625 255 G HA2 -0.106 3.853 3.960 -0.001 0.000 0.214 255 G HA3 -0.106 3.853 3.960 -0.001 0.000 0.214 255 G C 1.007 175.844 174.900 -0.106 0.000 1.132 255 G CA 0.287 45.208 45.100 -0.300 0.000 0.782 255 G HN 0.287 nan 8.290 nan 0.000 0.538 256 L N 0.312 121.503 121.223 -0.053 0.000 2.906 256 L HA 0.292 4.631 4.340 -0.001 0.000 0.255 256 L C -0.306 176.579 176.870 0.024 0.000 1.166 256 L CA -0.197 54.651 54.840 0.013 0.000 0.977 256 L CB 1.223 43.305 42.059 0.039 0.000 1.313 256 L HN -0.138 nan 8.230 nan 0.000 0.549 257 V N 1.213 121.121 119.914 -0.009 0.000 2.311 257 V HA 0.527 4.646 4.120 -0.001 0.000 0.275 257 V C 0.719 176.759 176.094 -0.089 0.000 1.022 257 V CA -0.674 61.580 62.300 -0.076 0.000 0.830 257 V CB 1.057 32.836 31.823 -0.073 0.000 1.012 257 V HN 0.235 nan 8.190 nan 0.000 0.452 258 A N 4.049 126.814 122.820 -0.092 0.000 2.366 258 A HA 0.826 5.145 4.320 -0.001 0.000 0.249 258 A C 0.616 178.147 177.584 -0.087 0.000 1.084 258 A CA 0.429 52.441 52.037 -0.042 0.000 0.794 258 A CB 0.628 19.633 19.000 0.007 0.000 1.034 258 A HN 1.147 nan 8.150 nan 0.000 0.491 259 G N -1.464 107.323 108.800 -0.022 0.000 2.704 259 G HA2 0.781 4.741 3.960 -0.001 0.000 0.293 259 G HA3 0.781 4.741 3.960 -0.001 0.000 0.293 259 G C -0.996 173.883 174.900 -0.035 0.000 1.421 259 G CA 0.142 45.208 45.100 -0.057 0.000 0.870 259 G HN 1.817 nan 8.290 nan 0.000 0.492 260 A N 0.761 123.494 122.820 -0.146 0.000 2.549 260 A HA 0.824 5.144 4.320 -0.001 0.000 0.297 260 A C -1.242 176.003 177.584 -0.565 0.000 1.061 260 A CA -0.887 50.867 52.037 -0.472 0.000 0.690 260 A CB 1.723 20.477 19.000 -0.409 0.000 1.287 260 A HN 0.547 nan 8.150 nan 0.000 0.402 261 N N 0.821 118.986 118.700 -0.891 0.000 2.346 261 N HA 0.629 5.369 4.740 -0.001 0.000 0.289 261 N C -1.846 173.129 175.510 -0.892 0.000 1.027 261 N CA 0.089 52.729 53.050 -0.683 0.000 0.864 261 N CB 1.575 39.776 38.487 -0.475 0.000 1.370 261 N HN 0.476 nan 8.380 nan 0.000 0.481 262 F N 0.116 119.777 119.950 -0.482 0.000 2.508 262 F HA 0.644 5.170 4.527 -0.001 0.000 0.325 262 F C 1.122 176.588 175.800 -0.557 0.000 1.090 262 F CA -0.606 57.140 58.000 -0.423 0.000 0.945 262 F CB 2.049 40.892 39.000 -0.262 0.000 1.156 262 F HN 0.357 nan 8.300 nan 0.000 0.463 263 G N 1.152 109.899 108.800 -0.088 0.000 3.108 263 G HA2 0.347 4.306 3.960 -0.001 0.000 0.268 263 G HA3 0.347 4.306 3.960 -0.001 0.000 0.268 263 G C 0.293 175.290 174.900 0.161 0.000 1.361 263 G CA -0.760 44.327 45.100 -0.023 0.000 1.047 263 G HN 0.642 nan 8.290 nan 0.000 0.540 264 R N -0.944 119.727 120.500 0.286 0.000 2.075 264 R HA -0.051 4.288 4.340 -0.001 0.000 0.232 264 R C 0.874 177.218 176.300 0.072 0.000 1.126 264 R CA 1.916 58.148 56.100 0.221 0.000 0.963 264 R CB -0.012 30.407 30.300 0.198 0.000 0.858 264 R HN 0.483 nan 8.270 nan 0.000 0.435 265 D N -1.639 118.702 120.400 -0.100 0.000 2.417 265 D HA 0.067 4.706 4.640 -0.001 0.000 0.207 265 D C -0.515 175.436 176.300 -0.581 0.000 1.075 265 D CA 0.435 54.186 54.000 -0.415 0.000 0.851 265 D CB 0.514 40.865 40.800 -0.747 0.000 0.976 265 D HN 0.144 nan 8.370 nan 0.000 0.505 266 Y N 0.100 120.451 120.300 0.086 0.000 2.545 266 Y HA 0.629 5.179 4.550 -0.001 0.000 0.348 266 Y C -0.189 175.687 175.900 -0.040 0.000 1.002 266 Y CA -1.352 56.766 58.100 0.029 0.000 1.039 266 Y CB 2.147 40.595 38.460 -0.019 0.000 1.271 266 Y HN -0.236 nan 8.280 nan 0.000 0.467 267 A N 1.339 124.180 122.820 0.034 0.000 2.455 267 A HA 0.841 5.160 4.320 -0.001 0.000 0.300 267 A C -1.961 175.392 177.584 -0.386 0.000 1.040 267 A CA -0.695 51.118 52.037 -0.373 0.000 0.697 267 A CB 1.386 20.079 19.000 -0.511 0.000 1.265 267 A HN 0.482 nan 8.150 nan 0.000 0.407 268 V N 2.379 121.889 119.914 -0.672 0.000 2.525 268 V HA 0.501 4.620 4.120 -0.001 0.000 0.299 268 V C -1.260 174.449 176.094 -0.643 0.000 1.034 268 V CA -0.288 61.759 62.300 -0.422 0.000 0.863 268 V CB 1.312 32.972 31.823 -0.272 0.000 0.999 268 V HN 0.750 nan 8.190 nan 0.000 0.423 269 F N 3.431 123.257 119.950 -0.206 0.000 2.422 269 F HA 0.766 5.292 4.527 -0.001 0.000 0.333 269 F C 0.376 176.097 175.800 -0.132 0.000 1.095 269 F CA -0.269 57.623 58.000 -0.180 0.000 1.038 269 F CB 1.705 40.631 39.000 -0.123 0.000 1.156 269 F HN 0.677 nan 8.300 nan 0.000 0.483 270 E N 2.370 122.581 120.200 0.019 0.000 2.401 270 E HA 0.352 4.701 4.350 -0.001 0.000 0.283 270 E C -3.306 173.282 176.600 -0.019 0.000 1.053 270 E CA -2.347 54.037 56.400 -0.027 0.000 0.842 270 E CB 1.734 31.389 29.700 -0.076 0.000 1.222 270 E HN 0.093 nan 8.360 nan 0.000 0.429 271 P HA 0.043 nan 4.420 nan 0.000 0.262 271 P C 0.753 178.059 177.300 0.009 0.000 1.182 271 P CA 0.687 63.814 63.100 0.045 0.000 0.761 271 P CB 0.703 32.502 31.700 0.166 0.000 0.795 272 G N 1.748 110.527 108.800 -0.035 0.000 2.598 272 G HA2 -0.132 3.827 3.960 -0.001 0.000 0.215 272 G HA3 -0.132 3.827 3.960 -0.001 0.000 0.215 272 G C 1.164 176.062 174.900 -0.003 0.000 1.131 272 G CA 0.347 45.401 45.100 -0.077 0.000 0.785 272 G HN 0.466 nan 8.290 nan 0.000 0.539 273 S N -0.783 114.945 115.700 0.046 0.000 2.559 273 S HA 0.242 4.711 4.470 -0.001 0.000 0.226 273 S C 1.127 175.775 174.600 0.080 0.000 1.000 273 S CA -0.419 57.835 58.200 0.090 0.000 0.948 273 S CB 0.363 63.629 63.200 0.111 0.000 0.870 273 S HN 0.294 nan 8.310 nan 0.000 0.497 274 R N 1.117 121.664 120.500 0.078 0.000 3.875 274 R HA -0.166 4.173 4.340 -0.001 0.000 0.321 274 R C -0.232 176.135 176.300 0.112 0.000 1.196 274 R CA 0.757 56.888 56.100 0.051 0.000 0.868 274 R CB -3.135 27.174 30.300 0.014 0.000 1.333 274 R HN 0.609 nan 8.270 nan 0.000 0.522 275 H N -2.119 116.950 119.070 -0.003 0.000 2.690 275 H HA -0.245 4.310 4.556 -0.001 0.000 0.309 275 H C 1.553 176.940 175.328 0.097 0.000 1.138 275 H CA 0.583 56.671 56.048 0.066 0.000 1.142 275 H CB -1.439 28.419 29.762 0.161 0.000 1.410 275 H HN 0.332 nan 8.280 nan 0.000 0.409 276 V N -1.823 118.169 119.914 0.131 0.000 2.238 276 V HA -0.290 3.830 4.120 -0.001 0.000 0.253 276 V C 2.328 178.485 176.094 0.106 0.000 1.050 276 V CA 2.363 64.725 62.300 0.103 0.000 1.045 276 V CB -1.079 30.785 31.823 0.068 0.000 0.670 276 V HN 0.520 nan 8.190 nan 0.000 0.469 277 G N -0.030 108.808 108.800 0.064 0.000 3.262 277 G HA2 0.264 4.223 3.960 -0.001 0.000 0.228 277 G HA3 0.264 4.223 3.960 -0.001 0.000 0.228 277 G C 0.577 175.501 174.900 0.040 0.000 1.197 277 G CA -0.309 44.818 45.100 0.046 0.000 0.819 277 G HN 0.422 nan 8.290 nan 0.000 0.531 278 L N 1.965 123.234 121.223 0.077 0.000 2.437 278 L HA 0.151 4.490 4.340 -0.001 0.000 0.243 278 L C 0.181 177.101 176.870 0.083 0.000 1.346 278 L CA 0.076 54.966 54.840 0.082 0.000 1.233 278 L CB -0.235 41.919 42.059 0.158 0.000 1.436 278 L HN 0.140 nan 8.230 nan 0.000 0.416 279 D N 2.754 123.174 120.400 0.034 0.000 1.966 279 D HA -0.068 4.571 4.640 -0.001 0.000 0.256 279 D C 1.358 177.641 176.300 -0.028 0.000 0.991 279 D CA 0.326 54.326 54.000 0.000 0.000 0.928 279 D CB -0.013 40.789 40.800 0.003 0.000 1.166 279 D HN 0.390 nan 8.370 nan 0.000 0.469 280 I N -0.804 119.753 120.570 -0.023 0.000 4.981 280 I HA -0.238 3.931 4.170 -0.001 0.000 0.126 280 I C -0.235 175.855 176.117 -0.045 0.000 1.245 280 I CA 0.286 61.568 61.300 -0.030 0.000 2.651 280 I CB -1.717 36.266 38.000 -0.029 0.000 2.094 280 I HN 0.062 nan 8.210 nan 0.000 0.323 281 K N 3.581 123.954 120.400 -0.044 0.000 2.276 281 K HA 0.739 5.059 4.320 -0.001 0.000 0.285 281 K C 0.481 177.055 176.600 -0.043 0.000 1.062 281 K CA 0.744 56.998 56.287 -0.055 0.000 0.918 281 K CB 1.443 33.913 32.500 -0.050 0.000 1.055 281 K HN 0.848 nan 8.250 nan 0.000 0.477 282 G N 2.215 110.985 108.800 -0.049 0.000 2.356 282 G HA2 0.132 4.091 3.960 -0.001 0.000 0.294 282 G HA3 0.132 4.091 3.960 -0.001 0.000 0.294 282 G C -1.609 173.266 174.900 -0.042 0.000 1.423 282 G CA -0.703 44.375 45.100 -0.038 0.000 0.806 282 G HN 0.325 nan 8.290 nan 0.000 0.527 283 Q N 0.879 120.660 119.800 -0.033 0.000 2.288 283 Q HA 0.278 4.617 4.340 -0.001 0.000 0.254 283 Q C 0.889 176.873 176.000 -0.026 0.000 0.932 283 Q CA -0.177 55.606 55.803 -0.032 0.000 0.902 283 Q CB 0.896 29.619 28.738 -0.025 0.000 1.203 283 Q HN 0.843 nan 8.270 nan 0.000 0.415 284 N N 0.848 119.531 118.700 -0.028 0.000 2.727 284 N HA -0.226 4.514 4.740 -0.001 0.000 0.249 284 N C 0.223 175.727 175.510 -0.009 0.000 1.048 284 N CA 0.525 53.566 53.050 -0.015 0.000 0.714 284 N CB -0.367 38.116 38.487 -0.005 0.000 0.959 284 N HN 0.453 nan 8.380 nan 0.000 0.544 285 V N -3.687 116.215 119.914 -0.020 0.000 3.604 285 V HA 0.565 4.684 4.120 -0.001 0.000 0.277 285 V C 0.983 177.062 176.094 -0.026 0.000 1.399 285 V CA 0.611 62.898 62.300 -0.021 0.000 1.034 285 V CB 0.464 32.271 31.823 -0.027 0.000 0.824 285 V HN 0.387 nan 8.190 nan 0.000 0.439 286 A N 2.014 124.822 122.820 -0.019 0.000 2.445 286 A HA 0.406 4.725 4.320 -0.001 0.000 0.242 286 A C 0.293 177.884 177.584 0.012 0.000 1.075 286 A CA 0.096 52.135 52.037 0.003 0.000 0.777 286 A CB -0.119 18.887 19.000 0.009 0.000 1.013 286 A HN 0.459 nan 8.150 nan 0.000 0.493 287 N N 1.656 120.366 118.700 0.017 0.000 2.430 287 N HA 0.290 5.029 4.740 -0.001 0.000 0.265 287 N C -2.032 173.534 175.510 0.093 0.000 1.100 287 N CA -1.961 51.072 53.050 -0.028 0.000 0.961 287 N CB 1.146 39.575 38.487 -0.096 0.000 1.075 287 N HN 0.247 nan 8.380 nan 0.000 0.478 288 P HA 0.114 nan 4.420 nan 0.000 0.255 288 P C 0.879 178.280 177.300 0.168 0.000 1.248 288 P CA 0.300 63.490 63.100 0.150 0.000 0.807 288 P CB 0.343 32.146 31.700 0.171 0.000 1.150 289 T N 0.338 115.004 114.554 0.188 0.000 2.653 289 T HA -0.229 4.120 4.350 -0.001 0.000 0.268 289 T C 1.912 176.673 174.700 0.101 0.000 1.035 289 T CA 2.131 64.332 62.100 0.169 0.000 1.154 289 T CB -0.846 68.098 68.868 0.128 0.000 0.862 289 T HN 0.114 nan 8.240 nan 0.000 0.441 290 A N 1.054 123.935 122.820 0.102 0.000 1.877 290 A HA -0.084 4.235 4.320 -0.001 0.000 0.216 290 A C 2.264 179.897 177.584 0.083 0.000 1.186 290 A CA 2.000 54.092 52.037 0.092 0.000 0.620 290 A CB -0.695 18.381 19.000 0.126 0.000 0.822 290 A HN 0.409 nan 8.150 nan 0.000 0.443 291 M N 0.184 119.836 119.600 0.087 0.000 2.086 291 M HA -0.068 4.411 4.480 -0.001 0.000 0.261 291 M C 1.832 178.130 176.300 -0.004 0.000 1.067 291 M CA 1.583 56.890 55.300 0.011 0.000 1.116 291 M CB -0.651 31.924 32.600 -0.043 0.000 1.348 291 M HN 0.430 nan 8.290 nan 0.000 0.407 292 I N -0.866 119.715 120.570 0.019 0.000 2.179 292 I HA -0.324 3.845 4.170 -0.001 0.000 0.242 292 I C 2.170 178.311 176.117 0.039 0.000 1.088 292 I CA 1.205 62.518 61.300 0.022 0.000 1.357 292 I CB -0.640 37.383 38.000 0.039 0.000 1.051 292 I HN 0.282 nan 8.210 nan 0.000 0.409 293 L N -0.031 121.213 121.223 0.036 0.000 2.083 293 L HA -0.182 4.157 4.340 -0.001 0.000 0.209 293 L C 2.688 179.589 176.870 0.052 0.000 1.083 293 L CA 1.148 56.010 54.840 0.036 0.000 0.752 293 L CB -0.562 41.517 42.059 0.033 0.000 0.899 293 L HN 0.204 nan 8.230 nan 0.000 0.433 294 S N -0.877 114.856 115.700 0.056 0.000 2.382 294 S HA -0.190 4.280 4.470 -0.001 0.000 0.228 294 S C 2.211 176.836 174.600 0.041 0.000 1.027 294 S CA 1.480 59.735 58.200 0.092 0.000 0.991 294 S CB -0.136 63.119 63.200 0.093 0.000 0.823 294 S HN 0.345 nan 8.310 nan 0.000 0.469 295 S N 1.022 116.733 115.700 0.019 0.000 2.383 295 S HA -0.164 4.306 4.470 -0.001 0.000 0.229 295 S C 2.244 176.878 174.600 0.058 0.000 1.030 295 S CA 2.005 60.220 58.200 0.025 0.000 1.002 295 S CB -0.574 62.647 63.200 0.035 0.000 0.829 295 S HN 0.839 nan 8.310 nan 0.000 0.467 296 T N -0.181 114.407 114.554 0.057 0.000 2.942 296 T HA 0.139 4.489 4.350 -0.001 0.000 0.265 296 T C 1.851 176.541 174.700 -0.017 0.000 1.062 296 T CA 0.701 62.830 62.100 0.048 0.000 1.139 296 T CB -0.525 68.383 68.868 0.067 0.000 0.883 296 T HN 0.360 nan 8.240 nan 0.000 0.468 297 L N 0.168 121.377 121.223 -0.025 0.000 2.043 297 L HA -0.069 4.270 4.340 -0.001 0.000 0.212 297 L C 2.982 179.635 176.870 -0.361 0.000 1.075 297 L CA 2.041 56.881 54.840 0.001 0.000 0.752 297 L CB -0.611 41.590 42.059 0.236 0.000 0.891 297 L HN 0.352 nan 8.230 nan 0.000 0.432 298 M N -0.267 118.765 119.600 -0.947 0.000 2.117 298 M HA -0.228 4.251 4.480 -0.001 0.000 0.262 298 M C 2.297 178.340 176.300 -0.429 0.000 1.065 298 M CA 1.771 56.283 55.300 -1.313 0.000 1.114 298 M CB -0.010 31.959 32.600 -1.050 0.000 1.361 298 M HN 0.198 nan 8.290 nan 0.000 0.408 299 L N 0.380 121.476 121.223 -0.212 0.000 1.989 299 L HA -0.296 4.043 4.340 -0.001 0.000 0.211 299 L C 2.220 179.049 176.870 -0.068 0.000 1.071 299 L CA 1.306 56.072 54.840 -0.124 0.000 0.749 299 L CB -1.195 40.829 42.059 -0.059 0.000 0.890 299 L HN 0.364 nan 8.230 nan 0.000 0.431 300 N N -0.746 117.951 118.700 -0.004 0.000 2.060 300 N HA -0.277 4.462 4.740 -0.001 0.000 0.195 300 N C 1.837 177.405 175.510 0.097 0.000 1.028 300 N CA 1.494 54.587 53.050 0.071 0.000 0.861 300 N CB -0.642 37.932 38.487 0.145 0.000 1.029 300 N HN 0.416 nan 8.380 nan 0.000 0.428 301 H N 0.469 119.558 119.070 0.032 0.000 2.387 301 H HA 0.034 4.590 4.556 -0.001 0.000 0.299 301 H C 1.764 177.092 175.328 -0.000 0.000 1.090 301 H CA 0.863 56.978 56.048 0.111 0.000 1.332 301 H CB 0.022 29.953 29.762 0.281 0.000 1.386 301 H HN 0.155 nan 8.280 nan 0.000 0.516 302 L N -0.427 120.747 121.223 -0.081 0.000 2.552 302 L HA -0.001 4.339 4.340 -0.001 0.000 0.227 302 L C 1.792 178.545 176.870 -0.195 0.000 1.146 302 L CA 0.705 55.354 54.840 -0.319 0.000 0.858 302 L CB 0.077 41.720 42.059 -0.692 0.000 0.969 302 L HN 0.547 nan 8.230 nan 0.000 0.451 303 G N -0.688 108.063 108.800 -0.081 0.000 2.176 303 G HA2 -0.291 3.669 3.960 -0.001 0.000 0.253 303 G HA3 -0.291 3.669 3.960 -0.001 0.000 0.253 303 G C 0.733 175.653 174.900 0.033 0.000 0.979 303 G CA 0.476 45.573 45.100 -0.005 0.000 0.641 303 G HN 0.248 nan 8.290 nan 0.000 0.530 304 L N -0.017 121.213 121.223 0.013 0.000 1.851 304 L HA 0.074 4.413 4.340 -0.001 0.000 0.228 304 L C 2.222 179.144 176.870 0.087 0.000 1.095 304 L CA 2.197 57.092 54.840 0.092 0.000 1.147 304 L CB -0.548 41.535 42.059 0.040 0.000 1.019 304 L HN 0.854 nan 8.230 nan 0.000 0.580 305 N N -1.807 116.946 118.700 0.087 0.000 2.967 305 N HA -0.259 4.480 4.740 -0.001 0.000 0.218 305 N C 0.671 176.203 175.510 0.036 0.000 0.870 305 N CA 1.577 54.662 53.050 0.059 0.000 1.030 305 N CB -1.358 37.156 38.487 0.046 0.000 1.027 305 N HN 0.551 nan 8.380 nan 0.000 0.603 306 E N -0.294 119.911 120.200 0.008 0.000 2.028 306 E HA 0.028 4.377 4.350 -0.001 0.000 0.191 306 E C 1.429 177.972 176.600 -0.096 0.000 0.988 306 E CA 1.930 58.281 56.400 -0.082 0.000 0.799 306 E CB -0.570 29.021 29.700 -0.182 0.000 0.755 306 E HN 0.640 nan 8.360 nan 0.000 0.447 307 Y N 0.790 121.050 120.300 -0.068 0.000 2.241 307 Y HA -0.227 4.322 4.550 -0.002 0.000 0.286 307 Y C 2.356 178.205 175.900 -0.085 0.000 1.166 307 Y CA 1.039 59.078 58.100 -0.103 0.000 1.203 307 Y CB -0.400 37.952 38.460 -0.179 0.000 0.977 307 Y HN 0.094 nan 8.280 nan 0.000 0.529 308 A N -0.688 122.189 122.820 0.095 0.000 1.929 308 A HA -0.132 4.188 4.320 -0.001 0.000 0.216 308 A C 2.227 179.845 177.584 0.056 0.000 1.176 308 A CA 1.903 53.978 52.037 0.063 0.000 0.628 308 A CB -0.993 18.040 19.000 0.054 0.000 0.816 308 A HN 0.391 nan 8.150 nan 0.000 0.444 309 T N -0.216 114.363 114.554 0.042 0.000 2.777 309 T HA -0.104 4.245 4.350 -0.001 0.000 0.266 309 T C 2.068 176.789 174.700 0.036 0.000 1.040 309 T CA 1.468 63.593 62.100 0.042 0.000 1.141 309 T CB -0.191 68.691 68.868 0.023 0.000 0.868 309 T HN 0.503 nan 8.240 nan 0.000 0.444 310 R N 0.516 121.024 120.500 0.014 0.000 2.070 310 R HA 0.080 4.419 4.340 -0.001 0.000 0.233 310 R C 2.478 178.789 176.300 0.019 0.000 1.137 310 R CA 1.264 57.368 56.100 0.006 0.000 0.945 310 R CB -0.514 29.773 30.300 -0.021 0.000 0.845 310 R HN 0.352 nan 8.270 nan 0.000 0.430 311 I N 0.184 120.773 120.570 0.032 0.000 2.286 311 I HA -0.293 3.877 4.170 -0.001 0.000 0.248 311 I C 2.563 178.680 176.117 0.001 0.000 1.115 311 I CA 1.124 62.442 61.300 0.029 0.000 1.392 311 I CB -0.278 37.764 38.000 0.069 0.000 1.065 311 I HN 0.193 nan 8.210 nan 0.000 0.418 312 S N 0.512 116.223 115.700 0.019 0.000 2.368 312 S HA -0.218 4.252 4.470 -0.001 0.000 0.224 312 S C 2.118 176.743 174.600 0.041 0.000 1.029 312 S CA 1.477 59.675 58.200 -0.003 0.000 0.988 312 S CB -0.091 63.168 63.200 0.099 0.000 0.838 312 S HN 0.323 nan 8.310 nan 0.000 0.462 313 K N 0.565 121.024 120.400 0.098 0.000 2.025 313 K HA -0.006 4.313 4.320 -0.001 0.000 0.207 313 K C 2.236 178.877 176.600 0.068 0.000 1.049 313 K CA 1.092 57.453 56.287 0.123 0.000 0.933 313 K CB -0.514 32.032 32.500 0.077 0.000 0.714 313 K HN 0.360 nan 8.250 nan 0.000 0.438 314 A N 0.973 123.801 122.820 0.012 0.000 1.892 314 A HA -0.194 4.125 4.320 -0.001 0.000 0.218 314 A C 2.257 179.807 177.584 -0.057 0.000 1.188 314 A CA 2.268 54.290 52.037 -0.026 0.000 0.631 314 A CB -1.075 17.897 19.000 -0.048 0.000 0.822 314 A HN 0.359 nan 8.150 nan 0.000 0.447 315 V N -2.428 117.424 119.914 -0.104 0.000 2.591 315 V HA -0.147 3.972 4.120 -0.001 0.000 0.249 315 V C 2.151 178.229 176.094 -0.028 0.000 1.053 315 V CA 2.236 64.463 62.300 -0.123 0.000 1.068 315 V CB -1.145 30.595 31.823 -0.139 0.000 0.689 315 V HN 0.641 nan 8.190 nan 0.000 0.462 316 H N 0.532 119.644 119.070 0.070 0.000 2.389 316 H HA -0.062 4.493 4.556 -0.001 0.000 0.299 316 H C 2.309 177.682 175.328 0.074 0.000 1.081 316 H CA 2.194 58.289 56.048 0.078 0.000 1.345 316 H CB -0.035 29.763 29.762 0.061 0.000 1.393 316 H HN 0.667 nan 8.280 nan 0.000 0.520 317 E N 0.139 120.441 120.200 0.168 0.000 2.047 317 E HA -0.114 4.235 4.350 -0.001 0.000 0.191 317 E C 1.907 178.570 176.600 0.105 0.000 0.987 317 E CA 1.374 57.840 56.400 0.111 0.000 0.799 317 E CB 0.254 29.997 29.700 0.070 0.000 0.752 317 E HN 0.270 nan 8.360 nan 0.000 0.449 318 T N 1.383 115.987 114.554 0.083 0.000 2.720 318 T HA -0.192 4.158 4.350 -0.001 0.000 0.268 318 T C 1.926 176.763 174.700 0.229 0.000 1.037 318 T CA 1.585 63.751 62.100 0.109 0.000 1.144 318 T CB -0.298 68.560 68.868 -0.017 0.000 0.864 318 T HN 0.383 nan 8.240 nan 0.000 0.444 319 I N 0.442 121.168 120.570 0.259 0.000 2.876 319 I HA 0.312 4.482 4.170 -0.001 0.000 0.264 319 I C 2.383 178.596 176.117 0.159 0.000 1.204 319 I CA 0.792 62.240 61.300 0.245 0.000 1.485 319 I CB -0.554 37.587 38.000 0.235 0.000 1.103 319 I HN 0.074 nan 8.210 nan 0.000 0.446 320 A N 0.805 123.713 122.820 0.147 0.000 1.902 320 A HA -0.093 4.226 4.320 -0.001 0.000 0.217 320 A C 1.255 178.893 177.584 0.090 0.000 1.181 320 A CA 1.118 53.220 52.037 0.108 0.000 0.623 320 A CB -0.903 18.157 19.000 0.099 0.000 0.818 320 A HN 0.671 nan 8.150 nan 0.000 0.443 321 E N -0.025 120.235 120.200 0.100 0.000 2.105 321 E HA 0.389 4.738 4.350 -0.001 0.000 0.285 321 E C 0.916 177.576 176.600 0.100 0.000 1.055 321 E CA -0.006 56.448 56.400 0.090 0.000 0.843 321 E CB 0.836 30.593 29.700 0.095 0.000 1.067 321 E HN 0.325 nan 8.360 nan 0.000 0.398 322 G N 3.955 112.797 108.800 0.070 0.000 2.601 322 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.214 322 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.214 322 G C 0.331 175.262 174.900 0.051 0.000 1.132 322 G CA 0.369 45.503 45.100 0.056 0.000 0.761 322 G HN 0.178 nan 8.290 nan 0.000 0.550 323 K N 0.047 120.492 120.400 0.074 0.000 2.205 323 K HA 0.381 4.700 4.320 -0.001 0.000 0.279 323 K C 0.387 177.074 176.600 0.144 0.000 1.027 323 K CA -0.943 55.356 56.287 0.020 0.000 0.932 323 K CB 0.819 33.334 32.500 0.025 0.000 1.032 323 K HN 0.407 nan 8.250 nan 0.000 0.466 324 H N -1.724 117.403 119.070 0.094 0.000 3.641 324 H HA -0.158 4.398 4.556 -0.001 0.000 0.193 324 H C -0.147 175.313 175.328 0.220 0.000 1.013 324 H CA 1.362 57.498 56.048 0.147 0.000 1.212 324 H CB -1.432 28.424 29.762 0.156 0.000 1.089 324 H HN 0.604 nan 8.280 nan 0.000 0.339 325 T N 0.584 115.261 114.554 0.205 0.000 2.932 325 T HA 0.151 4.500 4.350 -0.001 0.000 0.312 325 T C 0.928 175.564 174.700 -0.106 0.000 1.071 325 T CA 0.901 63.010 62.100 0.014 0.000 1.128 325 T CB 1.047 69.918 68.868 0.004 0.000 0.984 325 T HN 0.297 nan 8.240 nan 0.000 0.549 326 T N 0.942 115.304 114.554 -0.321 0.000 2.816 326 T HA 0.192 4.541 4.350 -0.001 0.000 0.282 326 T C 1.725 176.342 174.700 -0.138 0.000 0.993 326 T CA -0.626 61.338 62.100 -0.227 0.000 0.994 326 T CB 0.431 69.098 68.868 -0.336 0.000 1.025 326 T HN 0.694 nan 8.240 nan 0.000 0.529 327 R N 1.281 121.727 120.500 -0.090 0.000 2.189 327 R HA -0.046 4.293 4.340 -0.001 0.000 0.223 327 R C 1.164 177.427 176.300 -0.061 0.000 1.092 327 R CA 1.932 57.995 56.100 -0.062 0.000 0.989 327 R CB -0.368 29.906 30.300 -0.043 0.000 0.876 327 R HN 0.733 nan 8.270 nan 0.000 0.457 328 D N 1.840 122.195 120.400 -0.076 0.000 2.323 328 D HA -0.083 4.556 4.640 -0.001 0.000 0.209 328 D C 1.632 177.895 176.300 -0.061 0.000 0.973 328 D CA 0.588 54.550 54.000 -0.063 0.000 0.874 328 D CB -0.024 40.736 40.800 -0.067 0.000 0.930 328 D HN 0.636 nan 8.370 nan 0.000 0.521 329 I N -3.722 116.802 120.570 -0.077 0.000 3.856 329 I HA 0.554 4.724 4.170 -0.001 0.000 0.333 329 I C 1.044 177.136 176.117 -0.042 0.000 1.525 329 I CA -0.275 60.991 61.300 -0.057 0.000 1.173 329 I CB 0.602 38.562 38.000 -0.066 0.000 1.175 329 I HN 0.014 nan 8.210 nan 0.000 0.424 330 G N 0.758 109.534 108.800 -0.041 0.000 2.176 330 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.232 330 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.232 330 G C 0.498 175.381 174.900 -0.028 0.000 0.986 330 G CA -0.252 44.831 45.100 -0.028 0.000 0.643 330 G HN 0.792 nan 8.290 nan 0.000 0.522 331 G N -0.570 108.205 108.800 -0.041 0.000 2.543 331 G HA2 0.669 4.628 3.960 -0.001 0.000 0.267 331 G HA3 0.669 4.628 3.960 -0.001 0.000 0.267 331 G C 0.908 175.787 174.900 -0.035 0.000 1.406 331 G CA 0.876 45.955 45.100 -0.035 0.000 1.048 331 G HN 1.419 nan 8.290 nan 0.000 0.548 332 S N -1.900 113.783 115.700 -0.029 0.000 2.904 332 S HA 0.258 4.728 4.470 -0.001 0.000 0.260 332 S C 0.327 174.921 174.600 -0.011 0.000 1.000 332 S CA -0.148 58.038 58.200 -0.023 0.000 1.274 332 S CB 0.117 63.303 63.200 -0.023 0.000 1.196 332 S HN 0.467 nan 8.310 nan 0.000 0.678 333 S N 3.061 118.763 115.700 0.003 0.000 2.617 333 S HA 0.645 5.114 4.470 -0.001 0.000 0.269 333 S C 0.543 175.168 174.600 0.041 0.000 1.292 333 S CA -0.345 57.881 58.200 0.044 0.000 1.010 333 S CB 1.239 64.508 63.200 0.114 0.000 0.944 333 S HN 0.685 nan 8.310 nan 0.000 0.536 334 S N 0.339 116.075 115.700 0.060 0.000 2.624 334 S HA 0.165 4.634 4.470 -0.001 0.000 0.263 334 S C 1.573 176.225 174.600 0.087 0.000 1.287 334 S CA 0.062 58.292 58.200 0.050 0.000 0.990 334 S CB 0.566 63.792 63.200 0.043 0.000 0.950 334 S HN 0.866 nan 8.310 nan 0.000 0.561 335 T N -0.581 114.014 114.554 0.068 0.000 2.788 335 T HA -0.128 4.221 4.350 -0.001 0.000 0.268 335 T C 1.746 176.531 174.700 0.142 0.000 1.044 335 T CA 2.057 64.225 62.100 0.114 0.000 1.139 335 T CB -1.423 67.485 68.868 0.066 0.000 0.867 335 T HN 0.653 nan 8.240 nan 0.000 0.454 336 T N 1.642 116.246 114.554 0.083 0.000 2.720 336 T HA -0.109 4.240 4.350 -0.001 0.000 0.268 336 T C 1.677 176.425 174.700 0.079 0.000 1.037 336 T CA 1.703 63.840 62.100 0.062 0.000 1.144 336 T CB -0.696 68.194 68.868 0.037 0.000 0.864 336 T HN 0.504 nan 8.240 nan 0.000 0.444 337 D N 0.357 120.827 120.400 0.116 0.000 2.104 337 D HA -0.068 4.572 4.640 -0.001 0.000 0.194 337 D C 1.715 178.114 176.300 0.165 0.000 0.994 337 D CA 0.823 54.912 54.000 0.148 0.000 0.830 337 D CB -0.483 40.441 40.800 0.207 0.000 0.959 337 D HN 0.336 nan 8.370 nan 0.000 0.452 338 F N 1.766 121.744 119.950 0.048 0.000 2.134 338 F HA -0.191 4.335 4.527 -0.001 0.000 0.299 338 F C 2.339 178.138 175.800 -0.001 0.000 1.097 338 F CA 1.372 59.394 58.000 0.037 0.000 1.264 338 F CB -0.638 38.385 39.000 0.038 0.000 1.001 338 F HN -0.134 nan 8.300 nan 0.000 0.479 339 T N 0.848 115.380 114.554 -0.035 0.000 2.652 339 T HA -0.203 4.146 4.350 -0.001 0.000 0.267 339 T C 1.737 176.350 174.700 -0.145 0.000 1.039 339 T CA 1.653 63.674 62.100 -0.131 0.000 1.153 339 T CB -0.426 68.426 68.868 -0.026 0.000 0.863 339 T HN 0.237 nan 8.240 nan 0.000 0.428 340 N N 0.944 119.592 118.700 -0.087 0.000 2.166 340 N HA -0.088 4.651 4.740 -0.001 0.000 0.186 340 N C 1.899 177.315 175.510 -0.157 0.000 1.019 340 N CA 0.738 53.733 53.050 -0.092 0.000 0.856 340 N CB -0.336 38.120 38.487 -0.052 0.000 0.993 340 N HN 0.308 nan 8.380 nan 0.000 0.426 341 E N 1.036 121.095 120.200 -0.235 0.000 2.077 341 E HA -0.052 4.297 4.350 -0.001 0.000 0.193 341 E C 2.111 178.565 176.600 -0.245 0.000 0.989 341 E CA 0.446 56.656 56.400 -0.317 0.000 0.800 341 E CB -0.144 29.311 29.700 -0.408 0.000 0.746 341 E HN 0.386 nan 8.360 nan 0.000 0.452 342 I N 0.488 120.882 120.570 -0.294 0.000 2.202 342 I HA -0.268 3.902 4.170 -0.001 0.000 0.242 342 I C 2.429 178.461 176.117 -0.143 0.000 1.091 342 I CA 0.811 61.959 61.300 -0.253 0.000 1.368 342 I CB -0.221 37.572 38.000 -0.346 0.000 1.058 342 I HN 0.059 nan 8.210 nan 0.000 0.410 343 I N 0.853 121.353 120.570 -0.118 0.000 2.335 343 I HA -0.331 3.838 4.170 -0.001 0.000 0.251 343 I C 2.255 178.337 176.117 -0.058 0.000 1.129 343 I CA 1.583 62.846 61.300 -0.062 0.000 1.402 343 I CB -0.569 37.405 38.000 -0.043 0.000 1.069 343 I HN 0.360 nan 8.210 nan 0.000 0.424 344 N N 1.372 120.023 118.700 -0.082 0.000 2.142 344 N HA -0.180 4.559 4.740 -0.001 0.000 0.186 344 N C 1.684 177.161 175.510 -0.055 0.000 1.023 344 N CA 1.375 54.384 53.050 -0.070 0.000 0.852 344 N CB 0.016 38.445 38.487 -0.096 0.000 0.998 344 N HN 0.226 nan 8.380 nan 0.000 0.424 345 K N -0.427 119.934 120.400 -0.065 0.000 2.365 345 K HA -0.048 4.272 4.320 -0.001 0.000 0.199 345 K C 1.223 177.804 176.600 -0.031 0.000 1.045 345 K CA 0.367 56.628 56.287 -0.043 0.000 0.962 345 K CB 0.069 32.543 32.500 -0.043 0.000 0.759 345 K HN 0.174 nan 8.250 nan 0.000 0.469 346 L N 1.531 122.734 121.223 -0.033 0.000 2.095 346 L HA -0.101 4.238 4.340 -0.001 0.000 0.204 346 L C 2.526 179.388 176.870 -0.014 0.000 1.080 346 L CA 1.758 56.586 54.840 -0.019 0.000 0.759 346 L CB -1.031 41.021 42.059 -0.012 0.000 0.914 346 L HN 0.185 nan 8.230 nan 0.000 0.439 347 S N -1.788 113.903 115.700 -0.014 0.000 2.382 347 S HA -0.191 4.278 4.470 -0.001 0.000 0.228 347 S C 1.897 176.491 174.600 -0.011 0.000 1.027 347 S CA 1.526 59.720 58.200 -0.010 0.000 0.991 347 S CB -1.159 62.036 63.200 -0.009 0.000 0.823 347 S HN 0.573 nan 8.310 nan 0.000 0.469 348 T N -0.796 113.750 114.554 -0.013 0.000 3.148 348 T HA 0.279 4.628 4.350 -0.001 0.000 0.253 348 T C 0.821 175.515 174.700 -0.011 0.000 1.134 348 T CA -0.141 61.952 62.100 -0.011 0.000 1.051 348 T CB -0.494 68.368 68.868 -0.010 0.000 0.959 348 T HN 0.269 nan 8.240 nan 0.000 0.525 349 M N 0.000 119.592 119.600 -0.014 0.000 2.572 349 M HA 0.000 4.479 4.480 -0.001 0.000 0.227 349 M CA 0.000 55.291 55.300 -0.014 0.000 0.988 349 M CB 0.000 32.590 32.600 -0.016 0.000 1.302 349 M HN 0.000 nan 8.290 nan 0.000 0.411