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 3kxl_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKTAALFVSK EFEEEAIALV EGANYKVTSI YKLPKSPNVK FYIQYDKLQQ DATA SEQUENCE IKNDEEISTL IIFEQLKPRH FINIRRELKG KEVLDKILLL LEIFALHAGS DATA SEQUENCE KEAKMQIELA RLKYELPIIK ETXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXNNIP SIGIVGYTNS GKTSLFNSLT DATA SEQUENCE GLXXXXXXXX XXXXSPKRYA IPINNRKIML VDTVSFIRGI PPQIVDAFFV DATA SEQUENCE TLSEAKYSDA LILVIDSTFS ENLLIETLQS SFEILREIGV SGKPILVTLN DATA SEQUENCE KIDKINGDLY KKLDLVEKLS KELYSPIFDV IPISALKRTN LELLRDKIYQ DATA SEQUENCE LATQLSLEHH H VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.292 176.300 -0.013 0.000 1.140 1 M CA 0.000 55.285 55.300 -0.025 0.000 0.988 1 M CB 0.000 32.571 32.600 -0.048 0.000 1.302 2 K N 1.695 122.072 120.400 -0.037 0.000 2.368 2 K HA 0.470 4.775 4.320 -0.025 0.000 0.282 2 K C -0.301 176.361 176.600 0.103 0.000 1.035 2 K CA 0.038 56.332 56.287 0.012 0.000 0.973 2 K CB 0.749 33.225 32.500 -0.040 0.000 0.957 2 K HN 0.664 nan 8.250 nan 0.000 0.474 3 T N -0.769 113.864 114.554 0.131 0.000 2.912 3 T HA 0.702 5.037 4.350 -0.025 0.000 0.280 3 T C -0.241 174.575 174.700 0.193 0.000 0.989 3 T CA -0.866 61.320 62.100 0.143 0.000 0.995 3 T CB 1.582 70.497 68.868 0.079 0.000 1.077 3 T HN 0.805 nan 8.240 nan 0.000 0.531 4 A N 0.170 123.066 122.820 0.126 0.000 2.566 4 A HA 0.795 5.100 4.320 -0.025 0.000 0.297 4 A C -0.605 176.999 177.584 0.033 0.000 1.059 4 A CA -0.757 51.314 52.037 0.057 0.000 0.691 4 A CB 1.090 20.052 19.000 -0.064 0.000 1.282 4 A HN 1.484 nan 8.150 nan 0.000 0.401 5 A N 1.070 123.924 122.820 0.057 0.000 2.274 5 A HA 0.663 4.969 4.320 -0.025 0.000 0.309 5 A C -0.783 176.849 177.584 0.081 0.000 1.226 5 A CA -0.353 51.730 52.037 0.077 0.000 0.853 5 A CB 0.452 19.567 19.000 0.192 0.000 1.146 5 A HN 1.668 nan 8.150 nan 0.000 0.518 6 L N 2.939 124.143 121.223 -0.032 0.000 2.296 6 L HA 0.723 5.049 4.340 -0.025 0.000 0.286 6 L C -1.475 175.354 176.870 -0.069 0.000 1.023 6 L CA -0.373 54.471 54.840 0.007 0.000 0.812 6 L CB 0.571 42.608 42.059 -0.038 0.000 1.223 6 L HN 0.541 nan 8.230 nan 0.000 0.421 7 F N 5.394 125.433 119.950 0.149 0.000 2.402 7 F HA 0.713 5.224 4.527 -0.025 0.000 0.355 7 F C -0.071 175.831 175.800 0.172 0.000 1.123 7 F CA -0.539 57.570 58.000 0.182 0.000 1.021 7 F CB 1.838 40.942 39.000 0.174 0.000 1.160 7 F HN 0.331 nan 8.300 nan 0.000 0.451 8 V N 2.866 122.943 119.914 0.272 0.000 3.098 8 V HA 0.483 4.588 4.120 -0.025 0.000 0.294 8 V C -0.623 175.593 176.094 0.203 0.000 1.351 8 V CA -0.755 61.692 62.300 0.246 0.000 0.999 8 V CB 2.338 34.237 31.823 0.126 0.000 1.104 8 V HN 0.761 nan 8.190 nan 0.000 0.438 9 S N 5.154 121.011 115.700 0.260 0.000 2.589 9 S HA 0.285 4.740 4.470 -0.025 0.000 0.265 9 S C 0.846 175.525 174.600 0.133 0.000 1.342 9 S CA -0.238 58.092 58.200 0.215 0.000 1.005 9 S CB 0.803 64.183 63.200 0.300 0.000 0.909 9 S HN 0.789 nan 8.310 nan 0.000 0.555 10 K N 1.274 121.716 120.400 0.069 0.000 2.211 10 K HA -0.109 4.196 4.320 -0.025 0.000 0.203 10 K C 2.117 178.693 176.600 -0.039 0.000 1.050 10 K CA 1.712 58.003 56.287 0.007 0.000 0.945 10 K CB -0.461 32.036 32.500 -0.005 0.000 0.732 10 K HN 0.947 nan 8.250 nan 0.000 0.451 11 E N -0.933 119.227 120.200 -0.068 0.000 2.076 11 E HA -0.083 4.252 4.350 -0.025 0.000 0.190 11 E C 1.252 177.661 176.600 -0.318 0.000 0.979 11 E CA 0.787 57.045 56.400 -0.237 0.000 0.807 11 E CB -0.342 29.131 29.700 -0.379 0.000 0.761 11 E HN 0.151 nan 8.360 nan 0.000 0.454 12 F N 1.590 121.531 119.950 -0.016 0.000 2.765 12 F HA 0.205 4.716 4.527 -0.027 0.000 0.302 12 F C 2.102 177.744 175.800 -0.264 0.000 1.111 12 F CA 0.173 58.112 58.000 -0.101 0.000 1.359 12 F CB 0.145 39.154 39.000 0.015 0.000 1.097 12 F HN 0.073 nan 8.300 nan 0.000 0.577 13 E N 1.166 121.344 120.200 -0.038 0.000 2.038 13 E HA -0.285 4.050 4.350 -0.025 0.000 0.195 13 E C 2.172 178.698 176.600 -0.124 0.000 1.000 13 E CA 1.714 58.058 56.400 -0.092 0.000 0.803 13 E CB -0.101 29.564 29.700 -0.059 0.000 0.750 13 E HN 0.545 nan 8.360 nan 0.000 0.448 14 E N 0.350 120.491 120.200 -0.098 0.000 2.058 14 E HA -0.281 4.054 4.350 -0.025 0.000 0.194 14 E C 2.118 178.667 176.600 -0.084 0.000 0.997 14 E CA 1.538 57.887 56.400 -0.084 0.000 0.801 14 E CB -0.096 29.559 29.700 -0.075 0.000 0.746 14 E HN 0.338 nan 8.360 nan 0.000 0.450 15 E N -0.208 119.940 120.200 -0.086 0.000 2.077 15 E HA -0.210 4.125 4.350 -0.025 0.000 0.193 15 E C 1.956 178.452 176.600 -0.174 0.000 0.989 15 E CA 0.975 57.337 56.400 -0.064 0.000 0.800 15 E CB -0.155 29.562 29.700 0.028 0.000 0.746 15 E HN 0.330 nan 8.360 nan 0.000 0.452 16 A N 1.291 123.862 122.820 -0.415 0.000 1.883 16 A HA -0.185 4.120 4.320 -0.025 0.000 0.217 16 A C 2.181 179.649 177.584 -0.193 0.000 1.186 16 A CA 1.511 53.219 52.037 -0.549 0.000 0.624 16 A CB -0.707 17.836 19.000 -0.762 0.000 0.822 16 A HN 0.349 nan 8.150 nan 0.000 0.444 17 I N -0.288 120.199 120.570 -0.139 0.000 2.208 17 I HA -0.299 3.856 4.170 -0.025 0.000 0.245 17 I C 2.964 179.067 176.117 -0.024 0.000 1.097 17 I CA 1.090 62.350 61.300 -0.066 0.000 1.363 17 I CB -0.421 37.541 38.000 -0.064 0.000 1.051 17 I HN 0.378 nan 8.210 nan 0.000 0.413 18 A N 1.064 123.870 122.820 -0.023 0.000 1.902 18 A HA -0.140 4.165 4.320 -0.025 0.000 0.217 18 A C 2.306 179.917 177.584 0.044 0.000 1.181 18 A CA 1.361 53.407 52.037 0.015 0.000 0.623 18 A CB -0.775 18.238 19.000 0.022 0.000 0.818 18 A HN 0.362 nan 8.150 nan 0.000 0.443 19 L N -0.640 120.610 121.223 0.045 0.000 2.027 19 L HA -0.151 4.175 4.340 -0.025 0.000 0.206 19 L C 2.560 179.491 176.870 0.101 0.000 1.074 19 L CA 1.104 55.997 54.840 0.089 0.000 0.745 19 L CB -0.667 41.465 42.059 0.122 0.000 0.898 19 L HN 0.239 nan 8.230 nan 0.000 0.433 20 V N 0.018 119.979 119.914 0.079 0.000 2.287 20 V HA -0.301 3.804 4.120 -0.025 0.000 0.248 20 V C 2.360 178.562 176.094 0.180 0.000 1.053 20 V CA 1.971 64.336 62.300 0.108 0.000 1.027 20 V CB -0.542 31.304 31.823 0.038 0.000 0.646 20 V HN 0.465 nan 8.190 nan 0.000 0.447 21 E N 0.174 120.442 120.200 0.113 0.000 2.204 21 E HA -0.138 4.197 4.350 -0.025 0.000 0.195 21 E C 2.246 178.898 176.600 0.087 0.000 0.990 21 E CA 1.040 57.499 56.400 0.099 0.000 0.821 21 E CB -0.406 29.327 29.700 0.055 0.000 0.750 21 E HN 0.669 nan 8.360 nan 0.000 0.477 22 G N 0.864 109.720 108.800 0.093 0.000 2.484 22 G HA2 -0.116 3.829 3.960 -0.025 0.000 0.218 22 G HA3 -0.116 3.829 3.960 -0.025 0.000 0.218 22 G C 1.328 176.281 174.900 0.088 0.000 1.130 22 G CA 0.528 45.680 45.100 0.087 0.000 0.784 22 G HN 0.280 nan 8.290 nan 0.000 0.543 23 A N 0.485 123.390 122.820 0.142 0.000 2.370 23 A HA 0.325 4.631 4.320 -0.025 0.000 0.238 23 A C 1.003 178.592 177.584 0.009 0.000 1.289 23 A CA 0.130 52.260 52.037 0.155 0.000 0.885 23 A CB -0.268 18.929 19.000 0.328 0.000 0.961 23 A HN 0.237 nan 8.150 nan 0.000 0.499 24 N N -1.541 117.142 118.700 -0.029 0.000 2.780 24 N HA -0.170 4.555 4.740 -0.025 0.000 0.248 24 N C -1.233 174.113 175.510 -0.273 0.000 1.102 24 N CA 1.119 54.081 53.050 -0.146 0.000 0.697 24 N CB -2.104 36.262 38.487 -0.202 0.000 1.028 24 N HN 0.615 nan 8.380 nan 0.000 0.554 25 Y N 0.260 120.567 120.300 0.011 0.000 2.429 25 Y HA 0.413 4.947 4.550 -0.027 0.000 0.342 25 Y C 0.908 176.812 175.900 0.006 0.000 1.004 25 Y CA -0.687 57.421 58.100 0.013 0.000 1.075 25 Y CB 1.532 40.005 38.460 0.021 0.000 1.214 25 Y HN -0.211 nan 8.280 nan 0.000 0.455 26 K N 2.700 123.198 120.400 0.162 0.000 2.264 26 K HA 0.384 4.689 4.320 -0.025 0.000 0.277 26 K C -1.082 175.565 176.600 0.078 0.000 1.067 26 K CA -0.561 55.779 56.287 0.087 0.000 0.900 26 K CB 1.082 33.611 32.500 0.048 0.000 1.124 26 K HN 0.376 nan 8.250 nan 0.000 0.469 27 V N 4.115 124.056 119.914 0.046 0.000 2.403 27 V HA -0.069 4.037 4.120 -0.025 0.000 0.265 27 V C 1.573 177.653 176.094 -0.023 0.000 1.034 27 V CA 0.420 62.723 62.300 0.004 0.000 1.036 27 V CB 0.170 31.978 31.823 -0.024 0.000 1.032 27 V HN 0.926 nan 8.190 nan 0.000 0.478 28 T N 0.860 115.400 114.554 -0.023 0.000 2.953 28 T HA 0.070 4.405 4.350 -0.025 0.000 0.247 28 T C 0.791 175.435 174.700 -0.092 0.000 1.029 28 T CA 0.577 62.654 62.100 -0.038 0.000 1.144 28 T CB 0.193 69.056 68.868 -0.008 0.000 0.870 28 T HN 0.689 nan 8.240 nan 0.000 0.446 29 S N 0.528 116.152 115.700 -0.127 0.000 2.526 29 S HA 0.763 5.218 4.470 -0.025 0.000 0.293 29 S C -0.945 173.380 174.600 -0.458 0.000 1.092 29 S CA -1.072 56.954 58.200 -0.291 0.000 0.980 29 S CB 1.534 64.611 63.200 -0.206 0.000 1.048 29 S HN 0.412 nan 8.310 nan 0.000 0.483 30 I N 2.365 122.512 120.570 -0.705 0.000 2.545 30 I HA 0.534 4.689 4.170 -0.025 0.000 0.292 30 I C -1.464 174.081 176.117 -0.954 0.000 1.040 30 I CA -0.843 60.078 61.300 -0.633 0.000 1.068 30 I CB 1.804 39.603 38.000 -0.334 0.000 1.251 30 I HN 0.706 nan 8.210 nan 0.000 0.424 31 Y N 3.326 123.376 120.300 -0.416 0.000 2.581 31 Y HA 0.429 4.964 4.550 -0.025 0.000 0.345 31 Y C -0.197 175.628 175.900 -0.125 0.000 1.036 31 Y CA -1.165 56.728 58.100 -0.344 0.000 1.042 31 Y CB 1.709 39.776 38.460 -0.655 0.000 1.289 31 Y HN 0.453 nan 8.280 nan 0.000 0.471 32 K N 1.629 122.131 120.400 0.170 0.000 2.090 32 K HA 0.599 4.904 4.320 -0.025 0.000 0.250 32 K C -0.958 175.809 176.600 0.277 0.000 1.004 32 K CA -0.633 55.762 56.287 0.180 0.000 0.919 32 K CB 0.821 33.393 32.500 0.120 0.000 1.045 32 K HN 0.671 nan 8.250 nan 0.000 0.471 33 L N 1.981 123.349 121.223 0.242 0.000 2.456 33 L HA 0.174 4.499 4.340 -0.025 0.000 0.272 33 L C -1.917 175.016 176.870 0.106 0.000 1.189 33 L CA -2.034 52.936 54.840 0.217 0.000 0.846 33 L CB 0.096 42.278 42.059 0.206 0.000 1.111 33 L HN 0.588 nan 8.230 nan 0.000 0.475 34 P HA 0.000 nan 4.420 nan 0.000 0.268 34 P C 0.270 177.532 177.300 -0.064 0.000 1.204 34 P CA -0.185 62.873 63.100 -0.071 0.000 0.768 34 P CB 0.649 32.208 31.700 -0.236 0.000 0.842 35 K N 2.713 123.097 120.400 -0.027 0.000 1.987 35 K HA -0.129 4.176 4.320 -0.025 0.000 0.216 35 K C 0.307 176.882 176.600 -0.042 0.000 1.051 35 K CA 1.841 58.118 56.287 -0.017 0.000 0.942 35 K CB -0.325 32.172 32.500 -0.004 0.000 0.722 35 K HN 0.530 nan 8.250 nan 0.000 0.444 36 S N 2.035 117.699 115.700 -0.061 0.000 2.505 36 S HA 0.383 4.838 4.470 -0.025 0.000 0.280 36 S C -2.645 171.873 174.600 -0.137 0.000 1.197 36 S CA -1.680 56.476 58.200 -0.073 0.000 1.138 36 S CB 1.240 64.415 63.200 -0.043 0.000 1.010 36 S HN 0.096 nan 8.310 nan 0.000 0.480 37 P HA -0.013 nan 4.420 nan 0.000 0.259 37 P C 0.071 177.220 177.300 -0.251 0.000 1.163 37 P CA 0.220 63.050 63.100 -0.450 0.000 0.760 37 P CB 0.230 31.605 31.700 -0.541 0.000 0.762 38 N N 3.084 121.646 118.700 -0.231 0.000 2.357 38 N HA -0.082 4.643 4.740 -0.025 0.000 0.257 38 N C 1.149 176.674 175.510 0.024 0.000 1.250 38 N CA 0.364 53.376 53.050 -0.063 0.000 0.862 38 N CB 0.746 39.238 38.487 0.008 0.000 1.066 38 N HN 0.090 nan 8.380 nan 0.000 0.468 39 V N 3.635 123.558 119.914 0.015 0.000 3.141 39 V HA -0.127 3.978 4.120 -0.025 0.000 0.265 39 V C 1.971 178.034 176.094 -0.051 0.000 1.126 39 V CA 1.591 63.907 62.300 0.027 0.000 1.141 39 V CB -0.271 31.536 31.823 -0.027 0.000 0.743 39 V HN 0.644 nan 8.190 nan 0.000 0.492 40 K N -0.159 120.164 120.400 -0.127 0.000 2.102 40 K HA 0.152 4.457 4.320 -0.025 0.000 0.206 40 K C 1.054 177.363 176.600 -0.485 0.000 1.031 40 K CA 1.560 57.571 56.287 -0.460 0.000 0.962 40 K CB -0.108 31.965 32.500 -0.713 0.000 0.811 40 K HN 0.398 nan 8.250 nan 0.000 0.453 41 F N -0.891 119.153 119.950 0.156 0.000 2.683 41 F HA 0.280 4.792 4.527 -0.025 0.000 0.306 41 F C 0.028 175.923 175.800 0.159 0.000 1.102 41 F CA -0.505 57.586 58.000 0.152 0.000 1.244 41 F CB 0.222 39.271 39.000 0.083 0.000 1.029 41 F HN 0.172 nan 8.300 nan 0.000 0.545 42 Y N 1.019 121.391 120.300 0.120 0.000 3.681 42 Y HA -0.373 4.163 4.550 -0.024 0.000 0.406 42 Y C 0.133 175.938 175.900 -0.159 0.000 1.163 42 Y CA 0.824 58.803 58.100 -0.201 0.000 2.338 42 Y CB -1.082 37.024 38.460 -0.591 0.000 0.885 42 Y HN 0.120 nan 8.280 nan 0.000 0.491 43 I N -0.980 119.567 120.570 -0.038 0.000 2.892 43 I HA 0.466 4.621 4.170 -0.025 0.000 0.306 43 I C -0.044 176.056 176.117 -0.027 0.000 1.078 43 I CA -1.364 59.833 61.300 -0.173 0.000 1.032 43 I CB 1.676 39.436 38.000 -0.400 0.000 1.229 43 I HN 0.086 nan 8.210 nan 0.000 0.435 44 Q N 2.006 121.774 119.800 -0.053 0.000 2.348 44 Q HA -0.122 4.203 4.340 -0.025 0.000 0.331 44 Q C -0.019 176.004 176.000 0.039 0.000 1.099 44 Q CA 0.686 56.503 55.803 0.024 0.000 1.021 44 Q CB 0.515 29.249 28.738 -0.008 0.000 1.166 44 Q HN 0.723 nan 8.270 nan 0.000 0.393 45 Y N 3.537 123.842 120.300 0.008 0.000 2.293 45 Y HA -0.238 4.297 4.550 -0.025 0.000 0.291 45 Y C 1.725 177.546 175.900 -0.131 0.000 1.137 45 Y CA 2.213 60.257 58.100 -0.094 0.000 1.202 45 Y CB 0.126 38.605 38.460 0.033 0.000 0.990 45 Y HN 0.823 nan 8.280 nan 0.000 0.537 46 D N -0.506 119.851 120.400 -0.073 0.000 2.219 46 D HA -0.159 4.466 4.640 -0.025 0.000 0.205 46 D C 1.797 177.988 176.300 -0.183 0.000 0.970 46 D CA 1.112 55.030 54.000 -0.137 0.000 0.851 46 D CB -0.335 40.454 40.800 -0.018 0.000 0.943 46 D HN 0.195 nan 8.370 nan 0.000 0.488 47 K N -0.255 120.047 120.400 -0.164 0.000 2.186 47 K HA 0.127 4.432 4.320 -0.025 0.000 0.202 47 K C 1.900 178.386 176.600 -0.190 0.000 1.052 47 K CA 0.140 56.333 56.287 -0.157 0.000 0.965 47 K CB -0.503 31.916 32.500 -0.135 0.000 0.746 47 K HN 0.143 nan 8.250 nan 0.000 0.457 48 L N 0.821 121.877 121.223 -0.278 0.000 2.093 48 L HA -0.122 4.203 4.340 -0.025 0.000 0.208 48 L C 1.764 178.431 176.870 -0.338 0.000 1.085 48 L CA 1.737 56.386 54.840 -0.319 0.000 0.755 48 L CB -0.424 41.357 42.059 -0.463 0.000 0.904 48 L HN 0.183 nan 8.230 nan 0.000 0.435 49 Q N -0.493 119.038 119.800 -0.448 0.000 2.079 49 Q HA -0.249 4.076 4.340 -0.025 0.000 0.200 49 Q C 2.148 178.026 176.000 -0.202 0.000 0.974 49 Q CA 1.829 57.408 55.803 -0.374 0.000 0.840 49 Q CB -0.404 28.056 28.738 -0.463 0.000 0.898 49 Q HN 0.728 nan 8.270 nan 0.000 0.430 50 Q N 0.475 120.176 119.800 -0.165 0.000 2.061 50 Q HA -0.146 4.179 4.340 -0.025 0.000 0.204 50 Q C 2.083 178.050 176.000 -0.055 0.000 0.984 50 Q CA 1.237 56.987 55.803 -0.088 0.000 0.846 50 Q CB -0.082 28.616 28.738 -0.067 0.000 0.902 50 Q HN 0.372 nan 8.270 nan 0.000 0.421 51 I N 0.680 121.218 120.570 -0.054 0.000 2.394 51 I HA -0.247 3.908 4.170 -0.025 0.000 0.251 51 I C 2.587 178.689 176.117 -0.025 0.000 1.136 51 I CA 1.138 62.434 61.300 -0.008 0.000 1.425 51 I CB -0.375 37.642 38.000 0.028 0.000 1.079 51 I HN 0.248 nan 8.210 nan 0.000 0.425 52 K N 1.289 121.646 120.400 -0.070 0.000 2.097 52 K HA -0.160 4.145 4.320 -0.025 0.000 0.206 52 K C 1.175 177.749 176.600 -0.043 0.000 1.049 52 K CA 1.509 57.756 56.287 -0.066 0.000 0.933 52 K CB 0.042 32.472 32.500 -0.116 0.000 0.717 52 K HN 0.280 nan 8.250 nan 0.000 0.442 53 N N 1.336 120.007 118.700 -0.048 0.000 2.268 53 N HA -0.033 4.692 4.740 -0.025 0.000 0.204 53 N C -0.843 174.659 175.510 -0.014 0.000 1.124 53 N CA 0.271 53.303 53.050 -0.031 0.000 0.838 53 N CB 0.442 38.905 38.487 -0.039 0.000 0.994 53 N HN 0.191 nan 8.380 nan 0.000 0.489 54 D N 0.792 121.189 120.400 -0.006 0.000 2.473 54 D HA 0.130 4.756 4.640 -0.025 0.000 0.226 54 D C 0.673 176.982 176.300 0.015 0.000 1.089 54 D CA -0.219 53.785 54.000 0.008 0.000 0.883 54 D CB 0.714 41.525 40.800 0.019 0.000 1.029 54 D HN 0.050 nan 8.370 nan 0.000 0.517 55 E N 1.783 121.990 120.200 0.013 0.000 2.333 55 E HA -0.147 4.188 4.350 -0.025 0.000 0.198 55 E C 0.608 177.221 176.600 0.022 0.000 1.007 55 E CA 0.726 57.136 56.400 0.016 0.000 0.845 55 E CB 0.314 30.022 29.700 0.012 0.000 0.766 55 E HN 0.617 nan 8.360 nan 0.000 0.507 56 E N 0.305 120.519 120.200 0.022 0.000 2.494 56 E HA 0.068 4.404 4.350 -0.025 0.000 0.193 56 E C 0.017 176.639 176.600 0.036 0.000 1.074 56 E CA 0.216 56.631 56.400 0.025 0.000 0.867 56 E CB 0.258 29.969 29.700 0.020 0.000 0.924 56 E HN 0.226 nan 8.360 nan 0.000 0.502 57 I N 0.545 121.141 120.570 0.042 0.000 2.512 57 I HA 0.033 4.188 4.170 -0.025 0.000 0.287 57 I C 0.820 176.974 176.117 0.062 0.000 1.069 57 I CA -0.284 61.050 61.300 0.057 0.000 1.056 57 I CB 2.045 40.081 38.000 0.061 0.000 1.229 57 I HN -0.064 nan 8.210 nan 0.000 0.429 58 S N 2.108 117.858 115.700 0.083 0.000 2.497 58 S HA 0.211 4.666 4.470 -0.025 0.000 0.221 58 S C 0.626 175.289 174.600 0.104 0.000 1.037 58 S CA 0.104 58.359 58.200 0.091 0.000 0.920 58 S CB 0.390 63.653 63.200 0.104 0.000 0.800 58 S HN 0.580 nan 8.310 nan 0.000 0.505 59 T N 2.540 117.160 114.554 0.110 0.000 2.912 59 T HA 0.610 4.945 4.350 -0.025 0.000 0.299 59 T C -1.646 173.072 174.700 0.029 0.000 1.052 59 T CA -0.551 61.592 62.100 0.072 0.000 0.996 59 T CB 2.045 70.958 68.868 0.075 0.000 1.070 59 T HN 0.226 nan 8.240 nan 0.000 0.465 60 L N 4.019 125.260 121.223 0.031 0.000 2.272 60 L HA 0.687 5.012 4.340 -0.025 0.000 0.289 60 L C -1.272 175.615 176.870 0.027 0.000 1.032 60 L CA -0.447 54.430 54.840 0.062 0.000 0.810 60 L CB 0.266 42.362 42.059 0.061 0.000 1.205 60 L HN 0.632 nan 8.230 nan 0.000 0.422 61 I N 6.761 127.370 120.570 0.065 0.000 2.410 61 I HA 0.396 4.551 4.170 -0.025 0.000 0.286 61 I C -0.704 175.507 176.117 0.157 0.000 1.009 61 I CA -0.417 60.906 61.300 0.037 0.000 1.111 61 I CB 1.632 39.597 38.000 -0.059 0.000 1.262 61 I HN 0.502 nan 8.210 nan 0.000 0.443 62 I N 5.739 126.360 120.570 0.086 0.000 2.362 62 I HA 0.216 4.371 4.170 -0.025 0.000 0.289 62 I C -0.381 175.788 176.117 0.086 0.000 0.994 62 I CA -0.555 60.812 61.300 0.112 0.000 1.158 62 I CB 1.737 39.681 38.000 -0.093 0.000 1.315 62 I HN 0.488 nan 8.210 nan 0.000 0.451 63 F N 6.672 126.633 119.950 0.018 0.000 2.659 63 F HA 0.295 4.806 4.527 -0.028 0.000 0.360 63 F C 0.395 176.138 175.800 -0.095 0.000 1.218 63 F CA 0.476 58.451 58.000 -0.042 0.000 1.317 63 F CB -0.398 38.596 39.000 -0.009 0.000 1.697 63 F HN 0.447 nan 8.300 nan 0.000 0.637 64 E N 0.844 120.879 120.200 -0.275 0.000 2.429 64 E HA 0.081 4.416 4.350 -0.025 0.000 0.280 64 E C -1.548 174.874 176.600 -0.298 0.000 1.068 64 E CA -0.817 55.408 56.400 -0.293 0.000 0.837 64 E CB 1.676 31.276 29.700 -0.166 0.000 1.357 64 E HN 0.307 nan 8.360 nan 0.000 0.455 65 Q N 1.967 121.636 119.800 -0.219 0.000 2.377 65 Q HA 0.380 4.705 4.340 -0.025 0.000 0.249 65 Q C -0.676 175.258 176.000 -0.110 0.000 1.005 65 Q CA -0.228 55.519 55.803 -0.093 0.000 0.912 65 Q CB 0.302 29.028 28.738 -0.021 0.000 1.223 65 Q HN 0.356 nan 8.270 nan 0.000 0.459 66 L N 3.592 124.758 121.223 -0.094 0.000 2.375 66 L HA 0.373 4.698 4.340 -0.025 0.000 0.271 66 L C 0.230 177.218 176.870 0.197 0.000 1.107 66 L CA -0.542 54.184 54.840 -0.190 0.000 0.806 66 L CB 0.912 42.605 42.059 -0.610 0.000 1.146 66 L HN 0.536 nan 8.230 nan 0.000 0.447 67 K N 2.499 123.124 120.400 0.375 0.000 2.154 67 K HA 0.183 4.488 4.320 -0.025 0.000 0.264 67 K C -1.655 175.071 176.600 0.210 0.000 1.008 67 K CA -1.512 54.921 56.287 0.243 0.000 0.937 67 K CB 0.645 33.223 32.500 0.131 0.000 1.002 67 K HN 0.245 nan 8.250 nan 0.000 0.469 68 P HA -0.247 nan 4.420 nan 0.000 0.217 68 P C 1.060 178.389 177.300 0.049 0.000 1.148 68 P CA 1.303 64.439 63.100 0.059 0.000 0.828 68 P CB 0.104 31.767 31.700 -0.061 0.000 0.783 69 R N -0.412 120.036 120.500 -0.086 0.000 2.083 69 R HA -0.214 4.112 4.340 -0.025 0.000 0.237 69 R C 1.995 178.196 176.300 -0.166 0.000 1.137 69 R CA 1.940 57.928 56.100 -0.187 0.000 0.951 69 R CB -0.888 29.203 30.300 -0.348 0.000 0.851 69 R HN 0.294 nan 8.270 nan 0.000 0.434 70 H N -0.985 118.079 119.070 -0.010 0.000 2.353 70 H HA -0.093 4.448 4.556 -0.025 0.000 0.300 70 H C 1.890 177.185 175.328 -0.054 0.000 1.090 70 H CA 2.024 58.035 56.048 -0.061 0.000 1.327 70 H CB -0.245 29.426 29.762 -0.153 0.000 1.383 70 H HN 0.171 nan 8.280 nan 0.000 0.508 71 F N 0.515 120.521 119.950 0.094 0.000 2.095 71 F HA -0.181 4.330 4.527 -0.026 0.000 0.298 71 F C 2.332 178.163 175.800 0.051 0.000 1.104 71 F CA 1.285 59.317 58.000 0.054 0.000 1.232 71 F CB -0.437 38.566 39.000 0.004 0.000 0.987 71 F HN 0.096 nan 8.300 nan 0.000 0.475 72 I N -0.073 120.624 120.570 0.212 0.000 2.179 72 I HA -0.343 3.812 4.170 -0.025 0.000 0.242 72 I C 1.888 178.082 176.117 0.129 0.000 1.088 72 I CA 1.804 63.180 61.300 0.126 0.000 1.357 72 I CB -0.710 37.325 38.000 0.058 0.000 1.051 72 I HN 0.228 nan 8.210 nan 0.000 0.409 73 N N 0.922 119.696 118.700 0.124 0.000 2.142 73 N HA -0.105 4.620 4.740 -0.025 0.000 0.186 73 N C 1.988 177.735 175.510 0.396 0.000 1.023 73 N CA 1.035 54.208 53.050 0.205 0.000 0.852 73 N CB 0.002 38.488 38.487 -0.002 0.000 0.998 73 N HN 0.285 nan 8.380 nan 0.000 0.424 74 I N 1.026 121.787 120.570 0.318 0.000 2.233 74 I HA -0.177 3.978 4.170 -0.025 0.000 0.243 74 I C 2.308 178.503 176.117 0.130 0.000 1.093 74 I CA 0.957 62.389 61.300 0.219 0.000 1.380 74 I CB -0.164 37.899 38.000 0.104 0.000 1.067 74 I HN 0.075 nan 8.210 nan 0.000 0.413 75 R N 0.627 121.213 120.500 0.143 0.000 2.081 75 R HA -0.083 4.242 4.340 -0.025 0.000 0.235 75 R C 2.120 178.478 176.300 0.097 0.000 1.131 75 R CA 1.043 57.215 56.100 0.120 0.000 0.960 75 R CB -0.244 30.142 30.300 0.142 0.000 0.856 75 R HN 0.308 nan 8.270 nan 0.000 0.436 76 R N 0.402 120.970 120.500 0.113 0.000 2.339 76 R HA -0.036 4.289 4.340 -0.025 0.000 0.199 76 R C 0.993 177.349 176.300 0.093 0.000 1.018 76 R CA 0.532 56.690 56.100 0.098 0.000 1.036 76 R CB 0.216 30.579 30.300 0.105 0.000 0.899 76 R HN 0.271 nan 8.270 nan 0.000 0.473 77 E N -0.062 120.186 120.200 0.079 0.000 2.332 77 E HA 0.080 4.415 4.350 -0.025 0.000 0.202 77 E C 1.875 178.468 176.600 -0.012 0.000 0.877 77 E CA 0.225 56.639 56.400 0.023 0.000 0.979 77 E CB 0.238 29.908 29.700 -0.050 0.000 0.969 77 E HN 0.219 nan 8.360 nan 0.000 0.495 78 L N 0.885 122.109 121.223 0.002 0.000 2.291 78 L HA -0.064 4.261 4.340 -0.025 0.000 0.214 78 L C 1.929 178.807 176.870 0.013 0.000 1.120 78 L CA 1.049 55.888 54.840 -0.001 0.000 0.799 78 L CB -0.233 41.836 42.059 0.016 0.000 0.925 78 L HN 0.200 nan 8.230 nan 0.000 0.446 79 K N -1.057 119.359 120.400 0.026 0.000 10.062 79 K HA -0.298 4.007 4.320 -0.025 0.000 0.515 79 K C 1.297 177.916 176.600 0.032 0.000 0.373 79 K CA 1.422 57.726 56.287 0.027 0.000 1.953 79 K CB -1.857 30.654 32.500 0.018 0.000 0.729 79 K HN 0.382 nan 8.250 nan 0.000 1.124 80 G N 0.500 109.319 108.800 0.031 0.000 2.692 80 G HA2 0.210 4.155 3.960 -0.025 0.000 0.201 80 G HA3 0.210 4.155 3.960 -0.025 0.000 0.201 80 G C -0.432 174.494 174.900 0.044 0.000 1.063 80 G CA -0.057 45.065 45.100 0.036 0.000 0.790 80 G HN 0.204 nan 8.290 nan 0.000 0.599 81 K N 2.001 122.427 120.400 0.042 0.000 2.401 81 K HA 0.230 4.535 4.320 -0.025 0.000 0.278 81 K C -0.169 176.470 176.600 0.064 0.000 1.018 81 K CA 0.044 56.363 56.287 0.053 0.000 0.981 81 K CB 0.977 33.503 32.500 0.043 0.000 0.933 81 K HN 0.116 nan 8.250 nan 0.000 0.477 82 E N 1.436 121.684 120.200 0.080 0.000 2.373 82 E HA 0.128 4.463 4.350 -0.025 0.000 0.263 82 E C -0.774 175.876 176.600 0.083 0.000 1.073 82 E CA -0.278 56.178 56.400 0.092 0.000 0.894 82 E CB 1.816 31.583 29.700 0.111 0.000 1.008 82 E HN 0.202 nan 8.360 nan 0.000 0.420 83 V N 4.100 124.079 119.914 0.108 0.000 2.588 83 V HA 0.468 4.573 4.120 -0.025 0.000 0.304 83 V C -1.186 175.002 176.094 0.156 0.000 1.042 83 V CA -0.586 61.769 62.300 0.091 0.000 0.877 83 V CB 1.160 33.020 31.823 0.062 0.000 0.996 83 V HN 0.451 nan 8.190 nan 0.000 0.425 84 L N 6.308 127.578 121.223 0.080 0.000 2.385 84 L HA 0.624 4.949 4.340 -0.025 0.000 0.273 84 L C -0.698 176.201 176.870 0.048 0.000 0.990 84 L CA -0.764 54.142 54.840 0.109 0.000 0.821 84 L CB 2.127 44.196 42.059 0.017 0.000 1.279 84 L HN 0.802 nan 8.230 nan 0.000 0.412 85 D N 1.729 122.202 120.400 0.121 0.000 2.539 85 D HA 0.131 4.756 4.640 -0.025 0.000 0.280 85 D C 0.716 176.969 176.300 -0.079 0.000 1.208 85 D CA -0.627 53.367 54.000 -0.011 0.000 1.088 85 D CB 0.905 41.739 40.800 0.058 0.000 1.149 85 D HN 0.361 nan 8.370 nan 0.000 0.596 86 K N -0.605 119.661 120.400 -0.224 0.000 2.026 86 K HA -0.082 4.223 4.320 -0.025 0.000 0.208 86 K C 2.086 178.511 176.600 -0.291 0.000 1.048 86 K CA 0.986 57.044 56.287 -0.382 0.000 0.929 86 K CB -0.236 31.851 32.500 -0.688 0.000 0.713 86 K HN 0.469 nan 8.250 nan 0.000 0.439 87 I N 1.219 121.613 120.570 -0.293 0.000 2.179 87 I HA -0.295 3.860 4.170 -0.025 0.000 0.242 87 I C 2.303 178.221 176.117 -0.331 0.000 1.088 87 I CA 1.071 62.137 61.300 -0.389 0.000 1.357 87 I CB -0.219 37.343 38.000 -0.729 0.000 1.051 87 I HN 0.196 nan 8.210 nan 0.000 0.409 88 L N -0.050 121.044 121.223 -0.216 0.000 2.093 88 L HA -0.207 4.118 4.340 -0.025 0.000 0.208 88 L C 2.566 179.378 176.870 -0.096 0.000 1.085 88 L CA 0.770 55.547 54.840 -0.105 0.000 0.755 88 L CB -0.447 41.639 42.059 0.045 0.000 0.904 88 L HN 0.293 nan 8.230 nan 0.000 0.435 89 L N -0.006 121.159 121.223 -0.097 0.000 2.017 89 L HA -0.198 4.127 4.340 -0.025 0.000 0.208 89 L C 2.309 179.073 176.870 -0.176 0.000 1.073 89 L CA 1.766 56.558 54.840 -0.081 0.000 0.745 89 L CB -0.424 41.613 42.059 -0.037 0.000 0.894 89 L HN 0.089 nan 8.230 nan 0.000 0.432 90 L N -1.287 119.753 121.223 -0.304 0.000 2.046 90 L HA -0.229 4.096 4.340 -0.025 0.000 0.208 90 L C 2.550 178.762 176.870 -1.097 0.000 1.077 90 L CA 1.247 55.697 54.840 -0.649 0.000 0.747 90 L CB -0.606 41.122 42.059 -0.551 0.000 0.896 90 L HN 0.302 nan 8.230 nan 0.000 0.432 91 L N -0.288 120.584 121.223 -0.585 0.000 2.083 91 L HA -0.227 4.098 4.340 -0.025 0.000 0.209 91 L C 2.612 179.392 176.870 -0.149 0.000 1.083 91 L CA 1.336 56.002 54.840 -0.290 0.000 0.752 91 L CB -0.461 41.543 42.059 -0.091 0.000 0.899 91 L HN 0.363 nan 8.230 nan 0.000 0.433 92 E N 0.772 120.896 120.200 -0.126 0.000 2.106 92 E HA -0.206 4.129 4.350 -0.025 0.000 0.192 92 E C 2.285 178.890 176.600 0.009 0.000 0.984 92 E CA 0.966 57.358 56.400 -0.013 0.000 0.806 92 E CB 0.049 29.774 29.700 0.041 0.000 0.750 92 E HN 0.480 nan 8.360 nan 0.000 0.458 93 I N 0.319 120.847 120.570 -0.070 0.000 2.202 93 I HA -0.226 3.929 4.170 -0.025 0.000 0.242 93 I C 1.868 178.156 176.117 0.286 0.000 1.091 93 I CA 0.655 61.994 61.300 0.064 0.000 1.368 93 I CB -0.314 37.694 38.000 0.013 0.000 1.058 93 I HN 0.133 nan 8.210 nan 0.000 0.410 94 F N 1.381 121.443 119.950 0.187 0.000 2.126 94 F HA -0.214 4.295 4.527 -0.030 0.000 0.299 94 F C 2.713 178.601 175.800 0.147 0.000 1.096 94 F CA 0.960 59.062 58.000 0.170 0.000 1.255 94 F CB -1.649 37.426 39.000 0.125 0.000 0.997 94 F HN 0.034 nan 8.300 nan 0.000 0.479 95 A N 0.258 123.241 122.820 0.273 0.000 1.978 95 A HA -0.139 4.166 4.320 -0.025 0.000 0.220 95 A C 2.336 179.984 177.584 0.106 0.000 1.170 95 A CA 1.390 53.521 52.037 0.157 0.000 0.636 95 A CB -1.123 17.938 19.000 0.101 0.000 0.810 95 A HN 0.413 nan 8.150 nan 0.000 0.448 96 L N -1.858 119.421 121.223 0.092 0.000 2.141 96 L HA -0.166 4.159 4.340 -0.025 0.000 0.209 96 L C 2.443 179.247 176.870 -0.110 0.000 1.094 96 L CA 1.468 56.285 54.840 -0.038 0.000 0.763 96 L CB -0.559 41.431 42.059 -0.114 0.000 0.908 96 L HN 0.483 nan 8.230 nan 0.000 0.437 97 H N -0.365 118.731 119.070 0.043 0.000 2.431 97 H HA 0.221 4.747 4.556 -0.050 0.000 0.295 97 H C 1.294 176.623 175.328 0.002 0.000 1.038 97 H CA 0.319 56.372 56.048 0.008 0.000 1.360 97 H CB -0.076 29.694 29.762 0.012 0.000 1.433 97 H HN 0.257 nan 8.280 nan 0.000 0.536 98 A N 0.923 123.832 122.820 0.149 0.000 2.580 98 A HA 0.234 4.539 4.320 -0.025 0.000 0.244 98 A C 1.603 179.209 177.584 0.037 0.000 1.045 98 A CA 0.900 52.983 52.037 0.077 0.000 0.761 98 A CB -0.272 18.779 19.000 0.084 0.000 0.962 98 A HN 0.622 nan 8.150 nan 0.000 0.512 99 G N 1.160 109.968 108.800 0.014 0.000 2.692 99 G HA2 0.298 4.243 3.960 -0.025 0.000 0.201 99 G HA3 0.298 4.243 3.960 -0.025 0.000 0.201 99 G C 0.751 175.632 174.900 -0.031 0.000 1.063 99 G CA 0.810 45.904 45.100 -0.010 0.000 0.790 99 G HN 1.170 nan 8.290 nan 0.000 0.599 100 S N -0.110 115.569 115.700 -0.035 0.000 2.672 100 S HA 0.422 4.877 4.470 -0.025 0.000 0.276 100 S C 0.912 175.499 174.600 -0.022 0.000 1.207 100 S CA -0.441 57.727 58.200 -0.053 0.000 1.002 100 S CB 2.343 65.500 63.200 -0.070 0.000 0.998 100 S HN 0.122 nan 8.310 nan 0.000 0.542 101 K N 0.663 121.048 120.400 -0.025 0.000 2.057 101 K HA -0.141 4.164 4.320 -0.025 0.000 0.207 101 K C 2.172 178.776 176.600 0.007 0.000 1.049 101 K CA 1.623 57.905 56.287 -0.007 0.000 0.931 101 K CB -0.255 32.239 32.500 -0.010 0.000 0.714 101 K HN 0.850 nan 8.250 nan 0.000 0.440 102 E N 0.689 120.894 120.200 0.009 0.000 2.085 102 E HA -0.223 4.113 4.350 -0.025 0.000 0.194 102 E C 1.914 178.531 176.600 0.029 0.000 0.994 102 E CA 1.166 57.581 56.400 0.024 0.000 0.801 102 E CB -0.033 29.687 29.700 0.034 0.000 0.743 102 E HN 0.315 nan 8.360 nan 0.000 0.453 103 A N 1.637 124.471 122.820 0.022 0.000 1.858 103 A HA -0.241 4.064 4.320 -0.025 0.000 0.216 103 A C 2.149 179.761 177.584 0.046 0.000 1.190 103 A CA 1.902 53.952 52.037 0.023 0.000 0.617 103 A CB -0.636 18.367 19.000 0.005 0.000 0.827 103 A HN 0.253 nan 8.150 nan 0.000 0.443 104 K N -0.899 119.526 120.400 0.041 0.000 2.113 104 K HA -0.180 4.125 4.320 -0.025 0.000 0.208 104 K C 2.061 178.691 176.600 0.050 0.000 1.047 104 K CA 1.983 58.299 56.287 0.049 0.000 0.928 104 K CB -0.258 32.261 32.500 0.032 0.000 0.716 104 K HN 0.549 nan 8.250 nan 0.000 0.446 105 M N 0.172 119.797 119.600 0.040 0.000 2.193 105 M HA -0.128 4.338 4.480 -0.025 0.000 0.265 105 M C 2.269 178.599 176.300 0.049 0.000 1.071 105 M CA 1.135 56.458 55.300 0.039 0.000 1.140 105 M CB -0.141 32.477 32.600 0.030 0.000 1.369 105 M HN 0.105 nan 8.290 nan 0.000 0.423 106 Q N 0.616 120.448 119.800 0.054 0.000 2.096 106 Q HA -0.129 4.196 4.340 -0.025 0.000 0.204 106 Q C 2.022 178.073 176.000 0.086 0.000 0.982 106 Q CA 1.617 57.459 55.803 0.065 0.000 0.850 106 Q CB -0.450 28.326 28.738 0.064 0.000 0.901 106 Q HN 0.603 nan 8.270 nan 0.000 0.422 107 I N 0.469 121.101 120.570 0.104 0.000 2.142 107 I HA -0.267 3.889 4.170 -0.025 0.000 0.240 107 I C 2.449 178.626 176.117 0.099 0.000 1.078 107 I CA 1.306 62.691 61.300 0.142 0.000 1.343 107 I CB -0.274 37.829 38.000 0.172 0.000 1.046 107 I HN 0.157 nan 8.210 nan 0.000 0.405 108 E N 1.348 121.593 120.200 0.075 0.000 2.077 108 E HA -0.247 4.088 4.350 -0.025 0.000 0.193 108 E C 2.009 178.640 176.600 0.051 0.000 0.989 108 E CA 1.265 57.698 56.400 0.056 0.000 0.800 108 E CB -0.314 29.412 29.700 0.044 0.000 0.746 108 E HN 0.310 nan 8.360 nan 0.000 0.452 109 L N 0.458 121.712 121.223 0.051 0.000 1.989 109 L HA -0.099 4.226 4.340 -0.025 0.000 0.211 109 L C 2.243 179.145 176.870 0.054 0.000 1.071 109 L CA 2.550 57.418 54.840 0.046 0.000 0.749 109 L CB -1.144 40.942 42.059 0.044 0.000 0.890 109 L HN 0.188 nan 8.230 nan 0.000 0.431 110 A N -0.665 122.194 122.820 0.065 0.000 1.972 110 A HA -0.221 4.084 4.320 -0.025 0.000 0.219 110 A C 2.542 180.169 177.584 0.072 0.000 1.169 110 A CA 1.679 53.758 52.037 0.070 0.000 0.635 110 A CB -0.661 18.386 19.000 0.078 0.000 0.810 110 A HN 0.537 nan 8.150 nan 0.000 0.446 111 R N -0.339 120.198 120.500 0.062 0.000 2.075 111 R HA -0.017 4.308 4.340 -0.025 0.000 0.232 111 R C 1.898 178.239 176.300 0.067 0.000 1.126 111 R CA 1.380 57.515 56.100 0.058 0.000 0.963 111 R CB -0.339 29.986 30.300 0.042 0.000 0.858 111 R HN 0.535 nan 8.270 nan 0.000 0.435 112 L N 0.594 121.845 121.223 0.048 0.000 2.093 112 L HA -0.128 4.197 4.340 -0.025 0.000 0.208 112 L C 2.367 179.255 176.870 0.030 0.000 1.085 112 L CA 1.333 56.190 54.840 0.029 0.000 0.755 112 L CB -0.299 41.773 42.059 0.022 0.000 0.904 112 L HN 0.138 nan 8.230 nan 0.000 0.435 113 K N -0.924 119.508 120.400 0.052 0.000 2.209 113 K HA -0.201 4.104 4.320 -0.025 0.000 0.204 113 K C 1.917 178.560 176.600 0.072 0.000 1.048 113 K CA 1.289 57.608 56.287 0.053 0.000 0.940 113 K CB -0.071 32.468 32.500 0.066 0.000 0.729 113 K HN 0.208 nan 8.250 nan 0.000 0.451 114 Y N 1.247 121.513 120.300 -0.058 0.000 2.490 114 Y HA 0.009 4.546 4.550 -0.022 0.000 0.285 114 Y C 1.806 177.615 175.900 -0.153 0.000 1.117 114 Y CA 0.772 58.815 58.100 -0.095 0.000 1.262 114 Y CB 0.544 38.943 38.460 -0.101 0.000 1.043 114 Y HN -0.038 nan 8.280 nan 0.000 0.553 115 E N -0.087 120.066 120.200 -0.079 0.000 2.318 115 E HA -0.072 4.263 4.350 -0.025 0.000 0.193 115 E C 2.206 178.723 176.600 -0.138 0.000 0.998 115 E CA 0.218 56.523 56.400 -0.158 0.000 0.859 115 E CB -0.081 29.569 29.700 -0.083 0.000 0.812 115 E HN 0.479 nan 8.360 nan 0.000 0.492 116 L N 1.194 122.362 121.223 -0.092 0.000 1.989 116 L HA -0.154 4.171 4.340 -0.025 0.000 0.211 116 L C -0.672 176.144 176.870 -0.091 0.000 1.071 116 L CA 1.743 56.541 54.840 -0.071 0.000 0.749 116 L CB -1.159 40.875 42.059 -0.042 0.000 0.890 116 L HN 0.084 nan 8.230 nan 0.000 0.431 117 P HA -0.158 nan 4.420 nan 0.000 0.219 117 P C 1.675 178.899 177.300 -0.127 0.000 1.146 117 P CA 1.451 64.478 63.100 -0.121 0.000 0.808 117 P CB 0.018 31.625 31.700 -0.155 0.000 0.779 118 I N -1.434 119.033 120.570 -0.172 0.000 2.353 118 I HA -0.151 4.005 4.170 -0.025 0.000 0.248 118 I C 2.273 178.343 176.117 -0.080 0.000 1.119 118 I CA 1.211 62.427 61.300 -0.140 0.000 1.417 118 I CB -0.284 37.581 38.000 -0.226 0.000 1.078 118 I HN -0.097 nan 8.210 nan 0.000 0.421 119 I N 0.639 121.163 120.570 -0.077 0.000 2.876 119 I HA -0.158 3.997 4.170 -0.025 0.000 0.264 119 I C 2.198 178.293 176.117 -0.037 0.000 1.204 119 I CA 0.963 62.235 61.300 -0.046 0.000 1.485 119 I CB -0.023 37.953 38.000 -0.040 0.000 1.103 119 I HN 0.105 nan 8.210 nan 0.000 0.446 120 K N 0.395 120.768 120.400 -0.045 0.000 2.288 120 K HA -0.160 4.146 4.320 -0.025 0.000 0.201 120 K C 1.340 177.920 176.600 -0.034 0.000 1.048 120 K CA 0.829 57.094 56.287 -0.036 0.000 0.956 120 K CB 0.042 32.519 32.500 -0.039 0.000 0.746 120 K HN 0.301 nan 8.250 nan 0.000 0.461 121 E N 0.924 121.101 120.200 -0.039 0.000 2.394 121 E HA 0.001 4.336 4.350 -0.025 0.000 0.191 121 E C -0.320 176.264 176.600 -0.026 0.000 1.044 121 E CA -0.054 56.324 56.400 -0.036 0.000 0.939 121 E CB 0.555 30.228 29.700 -0.045 0.000 1.089 121 E HN -0.020 nan 8.360 nan 0.000 0.456 178 N N 1.255 119.956 118.700 0.001 0.000 2.682 178 N HA 0.414 5.140 4.740 -0.025 0.000 0.252 178 N C -1.181 174.327 175.510 -0.003 0.000 1.081 178 N CA -0.097 52.955 53.050 0.003 0.000 0.844 178 N CB 1.303 39.794 38.487 0.007 0.000 1.167 178 N HN 0.289 nan 8.380 nan 0.000 0.523 179 I N 2.500 123.068 120.570 -0.003 0.000 2.330 179 I HA 0.337 4.493 4.170 -0.025 0.000 0.286 179 I C -2.005 174.111 176.117 -0.001 0.000 1.025 179 I CA -1.765 59.532 61.300 -0.005 0.000 1.197 179 I CB 1.215 39.209 38.000 -0.009 0.000 1.358 179 I HN 0.037 nan 8.210 nan 0.000 0.467 180 P HA 0.238 nan 4.420 nan 0.000 0.274 180 P C -0.787 176.516 177.300 0.006 0.000 1.231 180 P CA -0.390 62.709 63.100 -0.001 0.000 0.790 180 P CB 0.783 32.471 31.700 -0.020 0.000 0.951 181 S N 1.840 117.549 115.700 0.016 0.000 2.429 181 S HA 0.464 4.919 4.470 -0.025 0.000 0.302 181 S C -0.173 174.439 174.600 0.020 0.000 1.115 181 S CA -0.429 57.786 58.200 0.026 0.000 1.095 181 S CB 0.206 63.428 63.200 0.037 0.000 0.987 181 S HN 0.212 nan 8.310 nan 0.000 0.474 182 I N 3.463 124.049 120.570 0.027 0.000 2.428 182 I HA 0.298 4.453 4.170 -0.025 0.000 0.279 182 I C 0.877 177.017 176.117 0.037 0.000 1.040 182 I CA -0.408 60.902 61.300 0.017 0.000 1.171 182 I CB 0.371 38.373 38.000 0.004 0.000 1.312 182 I HN 0.683 nan 8.210 nan 0.000 0.470 183 G N 6.831 115.641 108.800 0.017 0.000 2.380 183 G HA2 0.510 4.455 3.960 -0.025 0.000 0.262 183 G HA3 0.510 4.455 3.960 -0.025 0.000 0.262 183 G C -0.068 174.824 174.900 -0.013 0.000 1.243 183 G CA -0.372 44.730 45.100 0.003 0.000 0.865 183 G HN 0.540 nan 8.290 nan 0.000 0.513 184 I N 3.298 123.863 120.570 -0.007 0.000 2.307 184 I HA 0.175 4.330 4.170 -0.025 0.000 0.287 184 I C 0.538 176.582 176.117 -0.121 0.000 1.054 184 I CA -0.630 60.657 61.300 -0.022 0.000 1.218 184 I CB 0.922 38.960 38.000 0.062 0.000 1.398 184 I HN 0.304 nan 8.210 nan 0.000 0.475 185 V N 3.186 122.997 119.914 -0.172 0.000 3.211 185 V HA 1.096 5.202 4.120 -0.025 0.000 0.319 185 V C 0.362 176.246 176.094 -0.350 0.000 1.096 185 V CA -0.287 61.799 62.300 -0.357 0.000 1.029 185 V CB 1.412 33.042 31.823 -0.322 0.000 1.137 185 V HN 0.901 nan 8.190 nan 0.000 0.453 186 G N -0.652 107.730 108.800 -0.696 0.000 2.359 186 G HA2 0.200 4.145 3.960 -0.025 0.000 0.314 186 G HA3 0.200 4.145 3.960 -0.025 0.000 0.314 186 G C -1.570 173.135 174.900 -0.324 0.000 1.364 186 G CA -0.797 44.133 45.100 -0.284 0.000 0.978 186 G HN 0.934 nan 8.290 nan 0.000 0.615 187 Y N -0.115 120.267 120.300 0.137 0.000 2.281 187 Y HA 0.371 4.914 4.550 -0.012 0.000 0.337 187 Y C 2.485 178.436 175.900 0.085 0.000 1.304 187 Y CA 1.038 59.246 58.100 0.181 0.000 1.465 187 Y CB 0.977 39.581 38.460 0.240 0.000 1.350 187 Y HN 0.551 nan 8.280 nan 0.000 0.575 188 T N 0.155 114.889 114.554 0.299 0.000 2.833 188 T HA -0.173 4.162 4.350 -0.025 0.000 0.269 188 T C 1.135 175.927 174.700 0.154 0.000 1.054 188 T CA 1.677 63.883 62.100 0.177 0.000 1.135 188 T CB -0.371 68.602 68.868 0.174 0.000 0.869 188 T HN 0.669 nan 8.240 nan 0.000 0.466 189 N N 1.196 120.016 118.700 0.200 0.000 2.398 189 N HA 0.011 4.736 4.740 -0.025 0.000 0.188 189 N C 1.552 177.141 175.510 0.131 0.000 1.122 189 N CA 0.629 53.757 53.050 0.128 0.000 0.866 189 N CB -0.309 38.242 38.487 0.107 0.000 0.970 189 N HN 0.370 nan 8.380 nan 0.000 0.462 190 S N -0.890 114.918 115.700 0.180 0.000 2.461 190 S HA 0.171 4.626 4.470 -0.025 0.000 0.228 190 S C 1.656 176.310 174.600 0.090 0.000 1.005 190 S CA 0.325 58.621 58.200 0.159 0.000 0.942 190 S CB -0.846 62.462 63.200 0.180 0.000 0.776 190 S HN 0.600 nan 8.310 nan 0.000 0.514 191 G N 2.330 111.172 108.800 0.071 0.000 2.137 191 G HA2 -0.331 3.614 3.960 -0.025 0.000 0.237 191 G HA3 -0.331 3.614 3.960 -0.025 0.000 0.237 191 G C 0.623 175.553 174.900 0.051 0.000 1.002 191 G CA 0.441 45.571 45.100 0.049 0.000 0.702 191 G HN 0.754 nan 8.290 nan 0.000 0.515 192 K N -0.994 119.436 120.400 0.049 0.000 2.147 192 K HA -0.062 4.243 4.320 -0.025 0.000 0.205 192 K C 2.136 178.779 176.600 0.071 0.000 1.049 192 K CA 1.864 58.176 56.287 0.042 0.000 0.936 192 K CB -0.561 31.935 32.500 -0.006 0.000 0.722 192 K HN 0.256 nan 8.250 nan 0.000 0.446 193 T N 1.213 115.804 114.554 0.060 0.000 2.746 193 T HA -0.095 4.240 4.350 -0.025 0.000 0.267 193 T C 2.088 176.860 174.700 0.121 0.000 1.039 193 T CA 1.654 63.804 62.100 0.083 0.000 1.142 193 T CB -0.287 68.613 68.868 0.054 0.000 0.866 193 T HN 0.292 nan 8.240 nan 0.000 0.444 194 S N 1.405 117.151 115.700 0.077 0.000 2.382 194 S HA -0.038 4.417 4.470 -0.025 0.000 0.228 194 S C 1.923 176.558 174.600 0.059 0.000 1.027 194 S CA 0.631 58.866 58.200 0.057 0.000 0.991 194 S CB -0.463 62.756 63.200 0.033 0.000 0.823 194 S HN 0.257 nan 8.310 nan 0.000 0.469 195 L N 0.948 122.215 121.223 0.073 0.000 2.056 195 L HA 0.053 4.378 4.340 -0.025 0.000 0.207 195 L C 1.890 178.805 176.870 0.076 0.000 1.078 195 L CA 1.596 56.473 54.840 0.062 0.000 0.749 195 L CB -0.856 41.243 42.059 0.065 0.000 0.901 195 L HN 0.300 nan 8.230 nan 0.000 0.433 196 F N 0.541 120.480 119.950 -0.018 0.000 2.134 196 F HA -0.248 4.243 4.527 -0.061 0.000 0.299 196 F C 2.193 177.961 175.800 -0.053 0.000 1.097 196 F CA 1.894 59.879 58.000 -0.025 0.000 1.264 196 F CB -0.356 38.634 39.000 -0.016 0.000 1.001 196 F HN 0.252 nan 8.300 nan 0.000 0.479 197 N N -0.068 118.668 118.700 0.061 0.000 2.309 197 N HA -0.123 4.603 4.740 -0.025 0.000 0.182 197 N C 1.965 177.392 175.510 -0.138 0.000 1.018 197 N CA 1.366 54.378 53.050 -0.063 0.000 0.876 197 N CB -0.491 38.011 38.487 0.025 0.000 0.972 197 N HN 0.261 nan 8.380 nan 0.000 0.434 198 S N 0.799 116.444 115.700 -0.092 0.000 2.362 198 S HA 0.129 4.584 4.470 -0.025 0.000 0.221 198 S C 2.037 176.565 174.600 -0.120 0.000 1.032 198 S CA 0.418 58.567 58.200 -0.085 0.000 0.973 198 S CB -0.083 63.092 63.200 -0.042 0.000 0.849 198 S HN 0.225 nan 8.310 nan 0.000 0.465 199 L N 1.015 122.150 121.223 -0.147 0.000 2.201 199 L HA -0.066 4.259 4.340 -0.025 0.000 0.212 199 L C 2.399 179.137 176.870 -0.221 0.000 1.105 199 L CA 1.005 55.754 54.840 -0.151 0.000 0.775 199 L CB -0.837 41.142 42.059 -0.133 0.000 0.913 199 L HN 0.309 nan 8.230 nan 0.000 0.440 200 T N -1.080 113.245 114.554 -0.382 0.000 2.976 200 T HA 0.102 4.437 4.350 -0.025 0.000 0.257 200 T C 1.402 175.878 174.700 -0.373 0.000 1.051 200 T CA 1.125 62.925 62.100 -0.500 0.000 1.141 200 T CB 0.225 68.541 68.868 -0.919 0.000 0.881 200 T HN 0.567 nan 8.240 nan 0.000 0.461 201 G N 1.001 109.634 108.800 -0.278 0.000 2.163 201 G HA2 -0.171 3.774 3.960 -0.025 0.000 0.213 201 G HA3 -0.171 3.774 3.960 -0.025 0.000 0.213 201 G C 0.161 174.954 174.900 -0.178 0.000 0.991 201 G CA -0.196 44.795 45.100 -0.181 0.000 0.653 201 G HN 0.447 nan 8.290 nan 0.000 0.518 216 P HA 0.358 nan 4.420 nan 0.000 0.268 216 P C 0.127 177.468 177.300 0.068 0.000 1.205 216 P CA -0.273 62.893 63.100 0.111 0.000 0.771 216 P CB 0.518 32.371 31.700 0.254 0.000 0.858 217 K N 1.064 121.425 120.400 -0.064 0.000 2.400 217 K HA 0.138 4.443 4.320 -0.025 0.000 0.194 217 K C 0.345 176.907 176.600 -0.062 0.000 1.033 217 K CA 0.549 56.696 56.287 -0.234 0.000 1.021 217 K CB 0.152 32.460 32.500 -0.320 0.000 0.808 217 K HN 0.254 nan 8.250 nan 0.000 0.505 218 R N -0.457 120.122 120.500 0.132 0.000 2.513 218 R HA 0.379 4.704 4.340 -0.025 0.000 0.301 218 R C -1.794 174.703 176.300 0.329 0.000 0.968 218 R CA -0.599 55.632 56.100 0.218 0.000 0.872 218 R CB 1.110 31.467 30.300 0.094 0.000 1.177 218 R HN -0.052 nan 8.270 nan 0.000 0.444 219 Y N 1.156 121.586 120.300 0.217 0.000 2.441 219 Y HA 0.602 5.130 4.550 -0.036 0.000 0.334 219 Y C -1.165 174.747 175.900 0.020 0.000 1.061 219 Y CA -0.754 57.401 58.100 0.093 0.000 1.032 219 Y CB 1.921 40.406 38.460 0.042 0.000 1.266 219 Y HN 0.749 nan 8.280 nan 0.000 0.441 220 A N 6.697 129.397 122.820 -0.201 0.000 2.309 220 A HA 0.734 5.039 4.320 -0.025 0.000 0.298 220 A C -0.774 176.798 177.584 -0.020 0.000 1.165 220 A CA -0.508 51.476 52.037 -0.090 0.000 0.821 220 A CB -0.006 18.915 19.000 -0.132 0.000 1.102 220 A HN 0.745 nan 8.150 nan 0.000 0.500 221 I N -0.033 120.565 120.570 0.046 0.000 2.608 221 I HA 0.670 4.825 4.170 -0.025 0.000 0.295 221 I C -2.973 173.165 176.117 0.036 0.000 1.049 221 I CA -2.956 58.384 61.300 0.067 0.000 1.063 221 I CB 2.613 40.648 38.000 0.059 0.000 1.248 221 I HN 0.221 nan 8.210 nan 0.000 0.424 222 P HA 0.458 nan 4.420 nan 0.000 0.287 222 P C -0.865 176.458 177.300 0.040 0.000 1.281 222 P CA 0.000 63.120 63.100 0.032 0.000 0.781 222 P CB 0.781 32.494 31.700 0.021 0.000 0.903 223 I N 3.416 124.028 120.570 0.071 0.000 2.466 223 I HA 0.206 4.361 4.170 -0.025 0.000 0.279 223 I C 0.574 176.747 176.117 0.094 0.000 1.033 223 I CA -0.337 61.013 61.300 0.084 0.000 1.123 223 I CB 0.317 38.409 38.000 0.154 0.000 1.237 223 I HN 0.540 nan 8.210 nan 0.000 0.460 224 N N 3.395 122.081 118.700 -0.024 0.000 1.504 224 N HA -0.296 4.429 4.740 -0.025 0.000 0.155 224 N C 0.451 175.985 175.510 0.040 0.000 0.736 224 N CA 1.689 54.702 53.050 -0.061 0.000 1.095 224 N CB -0.683 37.636 38.487 -0.281 0.000 1.315 224 N HN 0.800 nan 8.380 nan 0.000 0.467 225 N N 2.274 121.044 118.700 0.117 0.000 2.251 225 N HA 0.139 4.864 4.740 -0.025 0.000 0.217 225 N C -0.621 174.961 175.510 0.120 0.000 1.124 225 N CA 0.406 53.519 53.050 0.104 0.000 0.843 225 N CB 0.249 38.791 38.487 0.092 0.000 1.024 225 N HN 0.331 nan 8.380 nan 0.000 0.501 226 R N -0.090 120.510 120.500 0.166 0.000 2.803 226 R HA 0.438 4.763 4.340 -0.025 0.000 0.276 226 R C -0.928 175.415 176.300 0.072 0.000 0.978 226 R CA -0.773 55.388 56.100 0.101 0.000 0.939 226 R CB 2.123 32.468 30.300 0.075 0.000 1.179 226 R HN -0.013 nan 8.270 nan 0.000 0.472 227 K N 2.353 122.771 120.400 0.031 0.000 2.413 227 K HA 0.383 4.688 4.320 -0.025 0.000 0.257 227 K C -1.249 175.356 176.600 0.007 0.000 0.946 227 K CA -0.596 55.702 56.287 0.018 0.000 0.823 227 K CB 0.991 33.492 32.500 0.000 0.000 1.109 227 K HN 0.326 nan 8.250 nan 0.000 0.427 228 I N 4.024 124.602 120.570 0.014 0.000 2.377 228 I HA 0.286 4.441 4.170 -0.025 0.000 0.293 228 I C -0.176 175.952 176.117 0.018 0.000 0.987 228 I CA -0.651 60.655 61.300 0.009 0.000 1.185 228 I CB 1.583 39.589 38.000 0.009 0.000 1.341 228 I HN 0.598 nan 8.210 nan 0.000 0.455 229 M N 7.795 127.407 119.600 0.021 0.000 2.201 229 M HA 0.370 4.835 4.480 -0.025 0.000 0.345 229 M C -1.218 175.131 176.300 0.081 0.000 1.352 229 M CA 0.117 55.443 55.300 0.042 0.000 1.218 229 M CB -0.228 32.389 32.600 0.028 0.000 1.512 229 M HN 0.346 nan 8.290 nan 0.000 0.447 230 L N 5.506 126.807 121.223 0.130 0.000 2.319 230 L HA 0.388 4.713 4.340 -0.025 0.000 0.280 230 L C -0.642 176.436 176.870 0.348 0.000 1.099 230 L CA -0.744 54.222 54.840 0.210 0.000 0.828 230 L CB 0.654 42.810 42.059 0.163 0.000 1.150 230 L HN 0.356 nan 8.230 nan 0.000 0.442 231 V N 2.428 122.484 119.914 0.237 0.000 2.313 231 V HA 0.100 4.205 4.120 -0.025 0.000 0.278 231 V C -0.084 176.029 176.094 0.031 0.000 1.017 231 V CA -0.595 61.788 62.300 0.138 0.000 0.823 231 V CB 1.492 33.354 31.823 0.066 0.000 1.010 231 V HN 0.607 nan 8.190 nan 0.000 0.443 232 D N 3.935 124.199 120.400 -0.227 0.000 2.455 232 D HA 0.077 4.702 4.640 -0.025 0.000 0.234 232 D C 0.562 176.806 176.300 -0.092 0.000 1.224 232 D CA 0.377 54.119 54.000 -0.429 0.000 0.999 232 D CB 0.690 40.770 40.800 -1.200 0.000 1.072 232 D HN 0.584 nan 8.370 nan 0.000 0.514 233 T N 1.729 116.241 114.554 -0.070 0.000 2.828 233 T HA 0.138 4.473 4.350 -0.025 0.000 0.290 233 T C 0.073 174.606 174.700 -0.277 0.000 1.019 233 T CA -0.654 61.399 62.100 -0.079 0.000 1.031 233 T CB 0.999 69.765 68.868 -0.171 0.000 1.001 233 T HN 0.125 nan 8.240 nan 0.000 0.531 234 V N 4.815 124.381 119.914 -0.580 0.000 2.540 234 V HA 0.310 4.416 4.120 -0.025 0.000 0.297 234 V C 0.666 176.528 176.094 -0.387 0.000 1.024 234 V CA 0.220 62.073 62.300 -0.745 0.000 1.105 234 V CB -0.030 31.466 31.823 -0.545 0.000 0.938 234 V HN 1.133 nan 8.190 nan 0.000 0.482 235 S N 7.293 122.839 115.700 -0.257 0.000 2.579 235 S HA 0.381 4.836 4.470 -0.025 0.000 0.275 235 S C -0.281 174.258 174.600 -0.102 0.000 1.345 235 S CA -0.541 57.492 58.200 -0.279 0.000 1.031 235 S CB 0.339 63.475 63.200 -0.106 0.000 0.892 235 S HN 0.517 nan 8.310 nan 0.000 0.529 236 F N 0.859 120.764 119.950 -0.075 0.000 2.572 236 F HA 0.371 4.916 4.527 0.031 0.000 0.370 236 F C 0.590 176.404 175.800 0.023 0.000 1.103 236 F CA -0.866 57.070 58.000 -0.108 0.000 1.286 236 F CB -0.264 38.267 39.000 -0.782 0.000 1.105 236 F HN 0.390 nan 8.300 nan 0.000 0.583 237 I N 3.826 124.514 120.570 0.197 0.000 2.466 237 I HA 0.375 4.530 4.170 -0.025 0.000 0.289 237 I C -0.289 175.881 176.117 0.088 0.000 1.026 237 I CA -0.915 60.432 61.300 0.080 0.000 1.078 237 I CB 1.872 39.771 38.000 -0.168 0.000 1.249 237 I HN 0.480 nan 8.210 nan 0.000 0.429 238 R N 3.707 124.337 120.500 0.215 0.000 2.410 238 R HA 0.490 4.815 4.340 -0.025 0.000 0.288 238 R C 0.499 176.866 176.300 0.112 0.000 1.051 238 R CA -0.363 55.844 56.100 0.178 0.000 1.021 238 R CB 0.947 31.366 30.300 0.198 0.000 1.032 238 R HN 0.929 nan 8.270 nan 0.000 0.481 239 G N 3.227 112.072 108.800 0.076 0.000 2.381 239 G HA2 -0.262 3.683 3.960 -0.025 0.000 0.281 239 G HA3 -0.262 3.683 3.960 -0.025 0.000 0.281 239 G C -0.119 174.781 174.900 -0.001 0.000 0.984 239 G CA -0.304 44.827 45.100 0.052 0.000 1.339 239 G HN 0.513 nan 8.290 nan 0.000 0.485 240 I N 2.077 122.624 120.570 -0.038 0.000 2.353 240 I HA 0.223 4.378 4.170 -0.025 0.000 0.293 240 I C -1.538 174.554 176.117 -0.043 0.000 0.992 240 I CA -2.376 58.877 61.300 -0.077 0.000 1.268 240 I CB 1.503 39.406 38.000 -0.162 0.000 1.387 240 I HN 0.070 nan 8.210 nan 0.000 0.478 241 P HA 0.006 nan 4.420 nan 0.000 0.260 241 P C -2.107 175.187 177.300 -0.010 0.000 1.172 241 P CA -0.682 62.390 63.100 -0.047 0.000 0.760 241 P CB -0.016 31.630 31.700 -0.090 0.000 0.773 242 P HA -0.211 nan 4.420 nan 0.000 0.219 242 P C 1.371 178.687 177.300 0.026 0.000 1.146 242 P CA 1.354 64.464 63.100 0.016 0.000 0.808 242 P CB -0.203 31.506 31.700 0.015 0.000 0.779 243 Q N 0.052 119.866 119.800 0.023 0.000 2.369 243 Q HA -0.065 4.261 4.340 -0.025 0.000 0.206 243 Q C 1.628 177.653 176.000 0.043 0.000 0.963 243 Q CA 1.144 56.968 55.803 0.035 0.000 0.894 243 Q CB -0.717 28.047 28.738 0.044 0.000 0.965 243 Q HN 0.423 nan 8.270 nan 0.000 0.475 244 I N -3.620 116.982 120.570 0.054 0.000 3.947 244 I HA 0.213 4.368 4.170 -0.025 0.000 0.327 244 I C 1.081 177.297 176.117 0.166 0.000 1.519 244 I CA -0.327 61.047 61.300 0.124 0.000 1.122 244 I CB 0.478 38.578 38.000 0.167 0.000 1.146 244 I HN -0.256 nan 8.210 nan 0.000 0.442 245 V N 1.893 121.876 119.914 0.115 0.000 2.295 245 V HA -0.234 3.872 4.120 -0.025 0.000 0.246 245 V C 2.120 178.316 176.094 0.169 0.000 1.049 245 V CA 2.467 64.850 62.300 0.139 0.000 1.024 245 V CB -0.632 31.236 31.823 0.076 0.000 0.648 245 V HN 0.465 nan 8.190 nan 0.000 0.447 246 D N 0.375 120.839 120.400 0.105 0.000 2.144 246 D HA -0.100 4.525 4.640 -0.025 0.000 0.199 246 D C 2.184 178.554 176.300 0.117 0.000 0.984 246 D CA 1.539 55.599 54.000 0.099 0.000 0.834 246 D CB -0.399 40.433 40.800 0.054 0.000 0.955 246 D HN 0.442 nan 8.370 nan 0.000 0.465 247 A N 0.198 123.084 122.820 0.109 0.000 1.902 247 A HA -0.154 4.151 4.320 -0.025 0.000 0.217 247 A C 2.073 179.597 177.584 -0.100 0.000 1.181 247 A CA 0.993 53.078 52.037 0.080 0.000 0.623 247 A CB -0.895 18.223 19.000 0.197 0.000 0.818 247 A HN 0.279 nan 8.150 nan 0.000 0.443 248 F N -0.904 118.853 119.950 -0.322 0.000 2.163 248 F HA -0.030 4.483 4.527 -0.024 0.000 0.297 248 F C 1.860 177.483 175.800 -0.295 0.000 1.094 248 F CA 1.380 58.979 58.000 -0.668 0.000 1.290 248 F CB -0.418 38.285 39.000 -0.496 0.000 1.017 248 F HN 0.262 nan 8.300 nan 0.000 0.483 249 F N 0.333 120.144 119.950 -0.232 0.000 2.095 249 F HA -0.216 4.305 4.527 -0.010 0.000 0.298 249 F C 2.072 177.705 175.800 -0.278 0.000 1.104 249 F CA 2.079 59.933 58.000 -0.245 0.000 1.232 249 F CB -0.553 38.410 39.000 -0.061 0.000 0.987 249 F HN -0.159 nan 8.300 nan 0.000 0.475 250 V N -0.569 119.301 119.914 -0.074 0.000 2.358 250 V HA -0.269 3.836 4.120 -0.025 0.000 0.246 250 V C 2.239 178.202 176.094 -0.219 0.000 1.047 250 V CA 2.266 64.504 62.300 -0.104 0.000 1.035 250 V CB -1.099 30.735 31.823 0.020 0.000 0.658 250 V HN 0.397 nan 8.190 nan 0.000 0.452 251 T N 0.609 114.985 114.554 -0.297 0.000 2.788 251 T HA -0.154 4.181 4.350 -0.025 0.000 0.268 251 T C 1.862 176.321 174.700 -0.401 0.000 1.044 251 T CA 1.638 63.559 62.100 -0.299 0.000 1.139 251 T CB -0.272 68.387 68.868 -0.348 0.000 0.867 251 T HN 0.284 nan 8.240 nan 0.000 0.454 252 L N 1.080 121.908 121.223 -0.659 0.000 2.109 252 L HA 0.143 4.468 4.340 -0.025 0.000 0.207 252 L C 2.351 178.939 176.870 -0.469 0.000 1.086 252 L CA 1.441 55.890 54.840 -0.651 0.000 0.760 252 L CB -0.780 40.701 42.059 -0.964 0.000 0.910 252 L HN 0.055 nan 8.230 nan 0.000 0.437 253 S N -0.288 115.096 115.700 -0.527 0.000 2.469 253 S HA -0.159 4.297 4.470 -0.025 0.000 0.238 253 S C 1.599 176.042 174.600 -0.262 0.000 0.998 253 S CA 0.934 58.862 58.200 -0.454 0.000 0.957 253 S CB -0.413 62.478 63.200 -0.516 0.000 0.764 253 S HN 0.553 nan 8.310 nan 0.000 0.514 254 E N 1.147 121.268 120.200 -0.133 0.000 2.401 254 E HA -0.059 4.276 4.350 -0.025 0.000 0.199 254 E C 1.956 178.585 176.600 0.049 0.000 1.023 254 E CA 0.673 57.129 56.400 0.093 0.000 0.859 254 E CB -0.149 29.586 29.700 0.059 0.000 0.780 254 E HN 0.548 nan 8.360 nan 0.000 0.523 255 A N 1.871 124.627 122.820 -0.108 0.000 2.168 255 A HA -0.151 4.155 4.320 -0.025 0.000 0.215 255 A C 1.971 179.479 177.584 -0.127 0.000 1.152 255 A CA 0.882 52.858 52.037 -0.101 0.000 0.716 255 A CB -0.336 18.580 19.000 -0.140 0.000 0.794 255 A HN 0.204 nan 8.150 nan 0.000 0.465 256 K N -1.511 118.734 120.400 -0.258 0.000 2.365 256 K HA -0.060 4.245 4.320 -0.025 0.000 0.199 256 K C 0.812 177.209 176.600 -0.338 0.000 1.045 256 K CA 1.196 57.280 56.287 -0.338 0.000 0.962 256 K CB -0.438 31.767 32.500 -0.492 0.000 0.759 256 K HN 0.504 nan 8.250 nan 0.000 0.469 257 Y N 1.436 121.715 120.300 -0.036 0.000 2.466 257 Y HA 0.221 4.750 4.550 -0.035 0.000 0.272 257 Y C 0.390 176.282 175.900 -0.013 0.000 1.169 257 Y CA -0.672 57.414 58.100 -0.022 0.000 1.285 257 Y CB 0.533 38.976 38.460 -0.028 0.000 1.078 257 Y HN -0.063 nan 8.280 nan 0.000 0.523 258 S N 0.865 116.614 115.700 0.082 0.000 2.580 258 S HA -0.020 4.435 4.470 -0.025 0.000 0.274 258 S C 0.567 175.193 174.600 0.044 0.000 1.329 258 S CA -0.613 57.619 58.200 0.054 0.000 1.036 258 S CB 0.747 63.960 63.200 0.022 0.000 0.919 258 S HN 0.302 nan 8.310 nan 0.000 0.515 259 D N 1.199 121.624 120.400 0.042 0.000 2.144 259 D HA 0.139 4.764 4.640 -0.025 0.000 0.200 259 D C 0.673 176.992 176.300 0.031 0.000 0.978 259 D CA 0.925 54.951 54.000 0.043 0.000 0.833 259 D CB 0.088 40.909 40.800 0.035 0.000 0.961 259 D HN 0.550 nan 8.370 nan 0.000 0.470 260 A N -0.610 122.216 122.820 0.010 0.000 2.583 260 A HA 0.727 5.032 4.320 -0.025 0.000 0.289 260 A C -1.511 176.066 177.584 -0.011 0.000 1.151 260 A CA -0.613 51.423 52.037 -0.002 0.000 0.695 260 A CB 1.197 20.169 19.000 -0.047 0.000 1.290 260 A HN 0.047 nan 8.150 nan 0.000 0.419 261 L N -0.235 120.979 121.223 -0.015 0.000 2.376 261 L HA 0.608 4.933 4.340 -0.025 0.000 0.258 261 L C -1.207 175.649 176.870 -0.023 0.000 1.013 261 L CA -0.475 54.348 54.840 -0.029 0.000 0.822 261 L CB 2.298 44.324 42.059 -0.055 0.000 1.388 261 L HN 0.603 nan 8.230 nan 0.000 0.413 262 I N 3.013 123.568 120.570 -0.025 0.000 2.437 262 I HA 0.205 4.360 4.170 -0.025 0.000 0.279 262 I C -0.808 175.291 176.117 -0.030 0.000 1.028 262 I CA -0.574 60.721 61.300 -0.008 0.000 1.142 262 I CB 1.769 39.776 38.000 0.011 0.000 1.266 262 I HN 0.262 nan 8.210 nan 0.000 0.461 263 L N 8.773 129.972 121.223 -0.041 0.000 2.342 263 L HA 0.297 4.622 4.340 -0.025 0.000 0.285 263 L C -0.194 176.665 176.870 -0.019 0.000 1.095 263 L CA 0.133 54.927 54.840 -0.076 0.000 0.843 263 L CB 0.791 42.734 42.059 -0.195 0.000 1.201 263 L HN 0.249 nan 8.230 nan 0.000 0.445 264 V N 6.738 126.650 119.914 -0.003 0.000 2.461 264 V HA 0.373 4.478 4.120 -0.025 0.000 0.275 264 V C 0.304 176.448 176.094 0.084 0.000 1.047 264 V CA -0.458 61.866 62.300 0.039 0.000 0.955 264 V CB 1.141 32.986 31.823 0.036 0.000 0.988 264 V HN 0.479 nan 8.190 nan 0.000 0.471 265 I N 3.383 124.011 120.570 0.096 0.000 2.436 265 I HA 0.331 4.486 4.170 -0.025 0.000 0.289 265 I C -0.214 175.997 176.117 0.156 0.000 1.010 265 I CA -0.659 60.723 61.300 0.137 0.000 1.098 265 I CB 1.727 39.795 38.000 0.113 0.000 1.266 265 I HN 0.575 nan 8.210 nan 0.000 0.434 266 D N 3.958 124.498 120.400 0.233 0.000 2.338 266 D HA 0.061 4.687 4.640 -0.025 0.000 0.255 266 D C 1.244 177.687 176.300 0.238 0.000 1.237 266 D CA 0.179 54.312 54.000 0.222 0.000 0.883 266 D CB 1.049 42.018 40.800 0.282 0.000 1.087 266 D HN 0.557 nan 8.370 nan 0.000 0.485 267 S N 1.348 117.117 115.700 0.116 0.000 2.489 267 S HA -0.157 4.298 4.470 -0.025 0.000 0.228 267 S C 1.843 176.481 174.600 0.063 0.000 0.995 267 S CA 0.919 59.178 58.200 0.098 0.000 0.934 267 S CB -0.555 62.675 63.200 0.050 0.000 0.771 267 S HN 0.552 nan 8.310 nan 0.000 0.522 268 T N -0.861 113.678 114.554 -0.025 0.000 2.977 268 T HA 0.075 4.410 4.350 -0.025 0.000 0.271 268 T C 0.430 175.055 174.700 -0.125 0.000 1.105 268 T CA 0.120 62.153 62.100 -0.112 0.000 1.116 268 T CB -0.979 67.763 68.868 -0.211 0.000 0.878 268 T HN 0.264 nan 8.240 nan 0.000 0.509 269 F N 3.603 123.546 119.950 -0.010 0.000 2.545 269 F HA 0.331 4.840 4.527 -0.030 0.000 0.348 269 F C 1.556 177.352 175.800 -0.007 0.000 1.163 269 F CA -0.579 57.412 58.000 -0.016 0.000 1.331 269 F CB 0.389 39.376 39.000 -0.021 0.000 1.138 269 F HN 0.211 nan 8.300 nan 0.000 0.602 270 S N 1.486 117.316 115.700 0.217 0.000 2.596 270 S HA 0.075 4.530 4.470 -0.025 0.000 0.260 270 S C 1.089 175.754 174.600 0.108 0.000 1.336 270 S CA -0.783 57.488 58.200 0.119 0.000 0.993 270 S CB 0.712 63.965 63.200 0.088 0.000 0.923 270 S HN 0.609 nan 8.310 nan 0.000 0.567 271 E N 1.615 121.857 120.200 0.070 0.000 2.033 271 E HA -0.214 4.121 4.350 -0.025 0.000 0.199 271 E C 1.872 178.497 176.600 0.042 0.000 1.011 271 E CA 1.831 58.265 56.400 0.055 0.000 0.815 271 E CB -0.940 28.786 29.700 0.043 0.000 0.755 271 E HN 0.775 nan 8.360 nan 0.000 0.451 272 N N 0.291 119.010 118.700 0.032 0.000 2.142 272 N HA -0.081 4.644 4.740 -0.025 0.000 0.186 272 N C 2.156 177.657 175.510 -0.016 0.000 1.023 272 N CA 0.560 53.617 53.050 0.011 0.000 0.852 272 N CB -0.102 38.392 38.487 0.011 0.000 0.998 272 N HN 0.053 nan 8.380 nan 0.000 0.424 273 L N 0.661 121.881 121.223 -0.006 0.000 2.131 273 L HA -0.141 4.185 4.340 -0.025 0.000 0.210 273 L C 2.325 179.056 176.870 -0.231 0.000 1.092 273 L CA 0.472 55.252 54.840 -0.100 0.000 0.759 273 L CB -0.274 41.816 42.059 0.052 0.000 0.903 273 L HN 0.244 nan 8.230 nan 0.000 0.435 274 L N 0.212 121.406 121.223 -0.049 0.000 2.046 274 L HA -0.179 4.146 4.340 -0.025 0.000 0.208 274 L C 2.295 179.139 176.870 -0.044 0.000 1.077 274 L CA 1.730 56.556 54.840 -0.023 0.000 0.747 274 L CB -0.335 41.779 42.059 0.093 0.000 0.896 274 L HN 0.093 nan 8.230 nan 0.000 0.432 275 I N -0.598 119.961 120.570 -0.018 0.000 2.286 275 I HA -0.219 3.936 4.170 -0.025 0.000 0.248 275 I C 2.516 178.620 176.117 -0.022 0.000 1.115 275 I CA 1.202 62.504 61.300 0.003 0.000 1.392 275 I CB -0.484 37.523 38.000 0.012 0.000 1.065 275 I HN 0.397 nan 8.210 nan 0.000 0.418 276 E N 0.899 121.049 120.200 -0.082 0.000 2.072 276 E HA -0.163 4.172 4.350 -0.025 0.000 0.191 276 E C 2.107 178.626 176.600 -0.134 0.000 0.985 276 E CA 1.648 57.986 56.400 -0.103 0.000 0.801 276 E CB -0.001 29.614 29.700 -0.142 0.000 0.750 276 E HN 0.382 nan 8.360 nan 0.000 0.452 277 T N 1.891 116.295 114.554 -0.250 0.000 2.777 277 T HA -0.078 4.257 4.350 -0.025 0.000 0.266 277 T C 2.029 176.729 174.700 -0.001 0.000 1.040 277 T CA 0.757 62.715 62.100 -0.237 0.000 1.141 277 T CB -0.184 68.408 68.868 -0.460 0.000 0.868 277 T HN 0.125 nan 8.240 nan 0.000 0.444 278 L N 0.692 121.926 121.223 0.018 0.000 2.017 278 L HA -0.159 4.166 4.340 -0.025 0.000 0.208 278 L C 2.939 179.922 176.870 0.188 0.000 1.073 278 L CA 1.615 56.522 54.840 0.111 0.000 0.745 278 L CB -0.434 41.723 42.059 0.163 0.000 0.894 278 L HN 0.352 nan 8.230 nan 0.000 0.432 279 Q N -0.754 119.133 119.800 0.144 0.000 2.084 279 Q HA -0.207 4.118 4.340 -0.025 0.000 0.202 279 Q C 2.169 178.234 176.000 0.108 0.000 0.978 279 Q CA 2.167 58.060 55.803 0.151 0.000 0.844 279 Q CB 0.084 28.867 28.738 0.075 0.000 0.898 279 Q HN 0.421 nan 8.270 nan 0.000 0.426 280 S N 0.252 115.983 115.700 0.050 0.000 2.368 280 S HA -0.127 4.328 4.470 -0.025 0.000 0.225 280 S C 2.072 176.608 174.600 -0.107 0.000 1.030 280 S CA 1.191 59.400 58.200 0.015 0.000 0.999 280 S CB -0.233 63.013 63.200 0.076 0.000 0.844 280 S HN 0.375 nan 8.310 nan 0.000 0.459 281 S N 1.242 116.871 115.700 -0.118 0.000 2.359 281 S HA -0.084 4.371 4.470 -0.025 0.000 0.223 281 S C 1.553 175.916 174.600 -0.395 0.000 1.039 281 S CA 1.402 59.362 58.200 -0.401 0.000 1.042 281 S CB -0.500 62.563 63.200 -0.229 0.000 0.915 281 S HN 0.461 nan 8.310 nan 0.000 0.439 282 F N 1.591 121.478 119.950 -0.104 0.000 2.234 282 F HA -0.024 4.498 4.527 -0.008 0.000 0.299 282 F C 2.468 178.228 175.800 -0.067 0.000 1.087 282 F CA 1.129 59.084 58.000 -0.075 0.000 1.340 282 F CB -0.601 38.402 39.000 0.005 0.000 1.031 282 F HN 0.162 nan 8.300 nan 0.000 0.500 283 E N 1.069 121.326 120.200 0.095 0.000 2.051 283 E HA -0.192 4.143 4.350 -0.025 0.000 0.192 283 E C 2.067 178.646 176.600 -0.036 0.000 0.991 283 E CA 1.677 58.100 56.400 0.038 0.000 0.799 283 E CB -0.553 29.159 29.700 0.020 0.000 0.748 283 E HN 0.445 nan 8.360 nan 0.000 0.449 284 I N 0.311 120.773 120.570 -0.180 0.000 2.226 284 I HA -0.266 3.890 4.170 -0.025 0.000 0.245 284 I C 2.346 178.360 176.117 -0.171 0.000 1.100 284 I CA 0.986 62.134 61.300 -0.253 0.000 1.374 284 I CB -0.332 37.271 38.000 -0.661 0.000 1.057 284 I HN 0.163 nan 8.210 nan 0.000 0.413 285 L N 0.267 121.388 121.223 -0.169 0.000 2.191 285 L HA -0.194 4.131 4.340 -0.025 0.000 0.212 285 L C 2.744 179.614 176.870 0.000 0.000 1.103 285 L CA 1.086 55.886 54.840 -0.067 0.000 0.769 285 L CB -0.583 41.430 42.059 -0.077 0.000 0.908 285 L HN 0.271 nan 8.230 nan 0.000 0.438 286 R N 0.529 121.056 120.500 0.046 0.000 2.090 286 R HA -0.129 4.196 4.340 -0.025 0.000 0.228 286 R C 2.009 178.342 176.300 0.055 0.000 1.110 286 R CA 1.186 57.337 56.100 0.085 0.000 0.973 286 R CB 0.048 30.412 30.300 0.107 0.000 0.869 286 R HN 0.426 nan 8.270 nan 0.000 0.440 287 E N 0.835 121.064 120.200 0.048 0.000 2.106 287 E HA -0.167 4.169 4.350 -0.025 0.000 0.192 287 E C 1.918 178.578 176.600 0.100 0.000 0.984 287 E CA 1.440 57.904 56.400 0.107 0.000 0.806 287 E CB -0.218 29.575 29.700 0.154 0.000 0.750 287 E HN 0.548 nan 8.360 nan 0.000 0.458 288 I N -2.367 118.162 120.570 -0.069 0.000 3.334 288 I HA 0.188 4.343 4.170 -0.025 0.000 0.282 288 I C 1.065 177.079 176.117 -0.172 0.000 1.313 288 I CA 0.737 61.870 61.300 -0.278 0.000 1.396 288 I CB -0.288 37.487 38.000 -0.374 0.000 1.054 288 I HN 0.113 nan 8.210 nan 0.000 0.495 289 G N 1.534 110.298 108.800 -0.060 0.000 2.165 289 G HA2 -0.177 3.768 3.960 -0.025 0.000 0.226 289 G HA3 -0.177 3.768 3.960 -0.025 0.000 0.226 289 G C -0.110 174.761 174.900 -0.049 0.000 1.035 289 G CA 0.006 45.081 45.100 -0.042 0.000 0.744 289 G HN 0.282 nan 8.290 nan 0.000 0.501 290 V N 1.370 121.277 119.914 -0.013 0.000 2.432 290 V HA 0.795 4.900 4.120 -0.025 0.000 0.275 290 V C 0.567 176.758 176.094 0.161 0.000 1.043 290 V CA 0.422 62.741 62.300 0.032 0.000 0.925 290 V CB 1.404 33.230 31.823 0.005 0.000 0.985 290 V HN 1.395 nan 8.190 nan 0.000 0.466 291 S N 2.593 118.389 115.700 0.161 0.000 2.542 291 S HA 0.683 5.138 4.470 -0.025 0.000 0.276 291 S C 0.365 175.043 174.600 0.130 0.000 1.148 291 S CA 0.138 58.447 58.200 0.181 0.000 0.886 291 S CB 1.620 64.866 63.200 0.076 0.000 1.109 291 S HN 1.981 nan 8.310 nan 0.000 0.458 292 G N 1.061 109.915 108.800 0.090 0.000 2.267 292 G HA2 -0.264 3.681 3.960 -0.025 0.000 0.257 292 G HA3 -0.264 3.681 3.960 -0.025 0.000 0.257 292 G C -0.110 174.876 174.900 0.143 0.000 0.998 292 G CA 0.535 45.676 45.100 0.068 0.000 0.620 292 G HN 0.898 nan 8.290 nan 0.000 0.529 293 K N 2.020 122.556 120.400 0.227 0.000 2.339 293 K HA 0.501 4.806 4.320 -0.025 0.000 0.286 293 K C -2.305 174.457 176.600 0.270 0.000 1.050 293 K CA -1.901 54.505 56.287 0.198 0.000 0.956 293 K CB 0.824 33.407 32.500 0.138 0.000 0.990 293 K HN 0.107 nan 8.250 nan 0.000 0.475 294 P HA 0.019 nan 4.420 nan 0.000 0.266 294 P C -0.654 176.756 177.300 0.182 0.000 1.215 294 P CA 0.140 63.370 63.100 0.218 0.000 0.763 294 P CB 0.432 32.218 31.700 0.143 0.000 0.806 295 I N 4.834 125.552 120.570 0.248 0.000 2.362 295 I HA 0.219 4.374 4.170 -0.025 0.000 0.289 295 I C -0.029 176.214 176.117 0.210 0.000 0.994 295 I CA -0.940 60.451 61.300 0.152 0.000 1.158 295 I CB 1.209 39.255 38.000 0.078 0.000 1.315 295 I HN 0.199 nan 8.210 nan 0.000 0.451 296 L N 8.884 130.194 121.223 0.144 0.000 2.272 296 L HA 0.404 4.729 4.340 -0.025 0.000 0.284 296 L C -0.314 176.635 176.870 0.131 0.000 1.045 296 L CA -0.277 54.675 54.840 0.186 0.000 0.842 296 L CB 0.929 43.068 42.059 0.133 0.000 1.224 296 L HN 0.274 nan 8.230 nan 0.000 0.430 297 V N 3.903 123.911 119.914 0.156 0.000 2.555 297 V HA 0.393 4.498 4.120 -0.025 0.000 0.286 297 V C 0.620 176.775 176.094 0.101 0.000 1.044 297 V CA -0.006 62.366 62.300 0.120 0.000 1.026 297 V CB 1.060 32.983 31.823 0.168 0.000 0.981 297 V HN 0.877 nan 8.190 nan 0.000 0.480 298 T N 3.160 117.758 114.554 0.074 0.000 2.864 298 T HA 0.499 4.834 4.350 -0.025 0.000 0.299 298 T C -0.767 173.970 174.700 0.062 0.000 1.011 298 T CA -0.662 61.478 62.100 0.066 0.000 0.975 298 T CB 1.099 70.001 68.868 0.056 0.000 0.962 298 T HN 0.317 nan 8.240 nan 0.000 0.448 299 L N 4.020 125.278 121.223 0.059 0.000 2.454 299 L HA 0.434 4.759 4.340 -0.025 0.000 0.284 299 L C 0.143 177.039 176.870 0.044 0.000 1.139 299 L CA 0.081 54.955 54.840 0.057 0.000 0.911 299 L CB -0.707 41.380 42.059 0.048 0.000 1.262 299 L HN 0.709 nan 8.230 nan 0.000 0.453 300 N N 3.548 122.279 118.700 0.052 0.000 2.434 300 N HA 0.289 5.014 4.740 -0.025 0.000 0.266 300 N C -0.317 175.211 175.510 0.030 0.000 1.223 300 N CA -0.168 52.906 53.050 0.039 0.000 0.972 300 N CB 0.652 39.168 38.487 0.047 0.000 1.207 300 N HN 0.408 nan 8.380 nan 0.000 0.525 301 K N 0.311 120.719 120.400 0.013 0.000 3.200 301 K HA -0.139 4.167 4.320 -0.025 0.000 0.272 301 K C 0.880 177.475 176.600 -0.009 0.000 1.150 301 K CA 0.657 56.942 56.287 -0.003 0.000 0.801 301 K CB -2.168 30.326 32.500 -0.011 0.000 1.269 301 K HN 0.653 nan 8.250 nan 0.000 0.500 302 I N -1.687 118.877 120.570 -0.009 0.000 2.617 302 I HA -0.123 4.032 4.170 -0.025 0.000 0.256 302 I C 1.857 177.961 176.117 -0.022 0.000 1.167 302 I CA 1.350 62.639 61.300 -0.019 0.000 1.469 302 I CB -0.230 37.752 38.000 -0.029 0.000 1.098 302 I HN 0.108 nan 8.210 nan 0.000 0.436 303 D N 1.926 122.315 120.400 -0.019 0.000 2.312 303 D HA -0.178 4.447 4.640 -0.025 0.000 0.211 303 D C 1.533 177.821 176.300 -0.020 0.000 0.964 303 D CA 0.902 54.891 54.000 -0.018 0.000 0.877 303 D CB -0.246 40.544 40.800 -0.016 0.000 0.924 303 D HN 0.480 nan 8.370 nan 0.000 0.515 304 K N -0.237 120.148 120.400 -0.024 0.000 2.358 304 K HA 0.158 4.463 4.320 -0.025 0.000 0.197 304 K C 1.737 178.319 176.600 -0.030 0.000 1.025 304 K CA -0.453 55.816 56.287 -0.030 0.000 1.104 304 K CB 0.719 33.195 32.500 -0.041 0.000 0.855 304 K HN 0.031 nan 8.250 nan 0.000 0.531 305 I N 2.003 122.559 120.570 -0.023 0.000 2.127 305 I HA -0.254 3.901 4.170 -0.025 0.000 0.241 305 I C 0.041 176.151 176.117 -0.012 0.000 1.075 305 I CA 1.198 62.488 61.300 -0.017 0.000 1.334 305 I CB -0.979 37.014 38.000 -0.013 0.000 1.040 305 I HN 0.320 nan 8.210 nan 0.000 0.405 306 N N 1.546 120.240 118.700 -0.010 0.000 2.714 306 N HA -0.142 4.584 4.740 -0.025 0.000 0.253 306 N C 0.250 175.762 175.510 0.003 0.000 1.024 306 N CA 0.950 53.998 53.050 -0.004 0.000 0.726 306 N CB -1.384 37.097 38.487 -0.010 0.000 0.908 306 N HN 0.669 nan 8.380 nan 0.000 0.542 307 G N -1.086 107.720 108.800 0.011 0.000 2.667 307 G HA2 0.187 4.132 3.960 -0.025 0.000 0.081 307 G HA3 0.187 4.132 3.960 -0.025 0.000 0.081 307 G C -1.899 173.024 174.900 0.039 0.000 1.105 307 G CA -0.037 45.077 45.100 0.022 0.000 1.326 307 G HN 0.268 nan 8.290 nan 0.000 0.603 308 D N 0.600 121.028 120.400 0.046 0.000 2.303 308 D HA 0.547 5.172 4.640 -0.025 0.000 0.236 308 D C 0.805 177.137 176.300 0.054 0.000 1.068 308 D CA -0.592 53.454 54.000 0.078 0.000 0.830 308 D CB 1.903 42.756 40.800 0.088 0.000 1.109 308 D HN 0.189 nan 8.370 nan 0.000 0.496 309 L N 5.127 126.363 121.223 0.021 0.000 2.221 309 L HA 0.123 4.448 4.340 -0.025 0.000 0.202 309 L C 1.346 178.162 176.870 -0.090 0.000 1.074 309 L CA 1.207 55.992 54.840 -0.092 0.000 0.795 309 L CB -0.718 41.199 42.059 -0.237 0.000 0.960 309 L HN 0.471 nan 8.230 nan 0.000 0.458 310 Y N -0.092 120.223 120.300 0.024 0.000 2.256 310 Y HA -0.217 4.320 4.550 -0.022 0.000 0.288 310 Y C 2.609 178.525 175.900 0.026 0.000 1.155 310 Y CA 1.474 59.588 58.100 0.024 0.000 1.203 310 Y CB -0.504 37.967 38.460 0.019 0.000 0.980 310 Y HN 0.099 nan 8.280 nan 0.000 0.530 311 K N 1.120 121.625 120.400 0.176 0.000 2.057 311 K HA -0.168 4.138 4.320 -0.025 0.000 0.207 311 K C 1.622 178.271 176.600 0.082 0.000 1.049 311 K CA 1.621 57.974 56.287 0.111 0.000 0.931 311 K CB -0.132 32.421 32.500 0.088 0.000 0.714 311 K HN 0.364 nan 8.250 nan 0.000 0.440 312 K N 0.065 120.505 120.400 0.067 0.000 2.166 312 K HA -0.052 4.253 4.320 -0.025 0.000 0.201 312 K C 2.046 178.679 176.600 0.055 0.000 1.052 312 K CA 0.325 56.647 56.287 0.058 0.000 0.969 312 K CB -0.142 32.389 32.500 0.052 0.000 0.761 312 K HN -0.031 nan 8.250 nan 0.000 0.459 313 L N 2.332 123.578 121.223 0.038 0.000 1.989 313 L HA -0.211 4.114 4.340 -0.025 0.000 0.211 313 L C 1.904 178.810 176.870 0.060 0.000 1.071 313 L CA 2.072 56.931 54.840 0.031 0.000 0.749 313 L CB -0.610 41.436 42.059 -0.021 0.000 0.890 313 L HN 0.126 nan 8.230 nan 0.000 0.431 314 D N -0.781 119.667 120.400 0.079 0.000 2.123 314 D HA -0.254 4.371 4.640 -0.025 0.000 0.196 314 D C 2.309 178.649 176.300 0.066 0.000 0.992 314 D CA 1.655 55.703 54.000 0.080 0.000 0.833 314 D CB -0.254 40.601 40.800 0.092 0.000 0.954 314 D HN 0.448 nan 8.370 nan 0.000 0.455 315 L N -0.327 120.935 121.223 0.066 0.000 1.989 315 L HA -0.178 4.147 4.340 -0.025 0.000 0.211 315 L C 2.423 179.335 176.870 0.069 0.000 1.071 315 L CA 1.058 55.934 54.840 0.061 0.000 0.749 315 L CB -0.253 41.842 42.059 0.060 0.000 0.890 315 L HN 0.015 nan 8.230 nan 0.000 0.431 316 V N 0.019 119.980 119.914 0.078 0.000 2.287 316 V HA -0.340 3.765 4.120 -0.025 0.000 0.248 316 V C 2.456 178.612 176.094 0.103 0.000 1.053 316 V CA 2.272 64.632 62.300 0.100 0.000 1.027 316 V CB -0.614 31.269 31.823 0.100 0.000 0.646 316 V HN 0.570 nan 8.190 nan 0.000 0.447 317 E N 0.262 120.512 120.200 0.084 0.000 2.077 317 E HA -0.289 4.046 4.350 -0.025 0.000 0.193 317 E C 2.315 178.950 176.600 0.059 0.000 0.989 317 E CA 1.650 58.095 56.400 0.076 0.000 0.800 317 E CB -0.118 29.619 29.700 0.063 0.000 0.746 317 E HN 0.557 nan 8.360 nan 0.000 0.452 318 K N -0.035 120.395 120.400 0.051 0.000 2.217 318 K HA -0.115 4.191 4.320 -0.025 0.000 0.202 318 K C 2.098 178.714 176.600 0.026 0.000 1.051 318 K CA 0.556 56.863 56.287 0.034 0.000 0.952 318 K CB 0.068 32.587 32.500 0.033 0.000 0.736 318 K HN 0.136 nan 8.250 nan 0.000 0.453 319 L N 0.225 121.472 121.223 0.040 0.000 2.202 319 L HA 0.068 4.393 4.340 -0.025 0.000 0.205 319 L C 1.854 178.725 176.870 0.003 0.000 1.083 319 L CA 1.317 56.175 54.840 0.030 0.000 0.790 319 L CB -0.130 41.964 42.059 0.058 0.000 0.942 319 L HN -0.007 nan 8.230 nan 0.000 0.452 320 S N 0.414 116.140 115.700 0.043 0.000 2.368 320 S HA -0.220 4.235 4.470 -0.025 0.000 0.225 320 S C 1.764 176.292 174.600 -0.121 0.000 1.030 320 S CA 1.719 59.915 58.200 -0.008 0.000 0.999 320 S CB -0.326 62.990 63.200 0.193 0.000 0.844 320 S HN 0.619 nan 8.310 nan 0.000 0.459 321 K N 1.067 121.445 120.400 -0.036 0.000 2.211 321 K HA -0.006 4.299 4.320 -0.025 0.000 0.203 321 K C 1.300 177.853 176.600 -0.078 0.000 1.050 321 K CA 1.140 57.402 56.287 -0.041 0.000 0.945 321 K CB -0.092 32.401 32.500 -0.012 0.000 0.732 321 K HN 0.181 nan 8.250 nan 0.000 0.451 322 E N 1.011 121.162 120.200 -0.082 0.000 2.318 322 E HA 0.033 4.369 4.350 -0.025 0.000 0.193 322 E C 2.010 178.539 176.600 -0.119 0.000 0.998 322 E CA 0.532 56.884 56.400 -0.079 0.000 0.859 322 E CB 0.074 29.746 29.700 -0.047 0.000 0.812 322 E HN 0.382 nan 8.360 nan 0.000 0.492 323 L N -1.073 120.028 121.223 -0.204 0.000 2.253 323 L HA 0.103 4.428 4.340 -0.025 0.000 0.205 323 L C 0.603 177.294 176.870 -0.299 0.000 1.078 323 L CA 0.428 55.104 54.840 -0.274 0.000 0.805 323 L CB 0.259 42.076 42.059 -0.403 0.000 0.963 323 L HN 0.039 nan 8.230 nan 0.000 0.459 324 Y N -1.215 118.761 120.300 -0.540 0.000 2.588 324 Y HA 0.525 5.070 4.550 -0.007 0.000 0.343 324 Y C -0.835 174.955 175.900 -0.183 0.000 1.065 324 Y CA -0.937 56.939 58.100 -0.374 0.000 1.038 324 Y CB 2.094 40.240 38.460 -0.524 0.000 1.297 324 Y HN -0.258 nan 8.280 nan 0.000 0.467 325 S N 4.745 119.926 115.700 -0.865 0.000 2.546 325 S HA 0.699 5.154 4.470 -0.025 0.000 0.272 325 S C -3.216 170.982 174.600 -0.671 0.000 1.140 325 S CA -1.357 56.551 58.200 -0.488 0.000 0.920 325 S CB 1.804 64.835 63.200 -0.282 0.000 1.083 325 S HN 0.409 nan 8.310 nan 0.000 0.476 326 P HA 0.491 nan 4.420 nan 0.000 0.286 326 P C -1.076 176.389 177.300 0.275 0.000 1.261 326 P CA -0.695 62.440 63.100 0.059 0.000 0.821 326 P CB 0.485 32.238 31.700 0.090 0.000 1.013 327 I N 3.617 124.315 120.570 0.213 0.000 2.330 327 I HA 0.136 4.292 4.170 -0.025 0.000 0.286 327 I C 1.205 177.448 176.117 0.211 0.000 1.025 327 I CA -0.533 60.922 61.300 0.259 0.000 1.197 327 I CB 0.341 38.460 38.000 0.197 0.000 1.358 327 I HN 0.413 nan 8.210 nan 0.000 0.467 328 F N 4.997 125.018 119.950 0.118 0.000 2.069 328 F HA -0.157 4.362 4.527 -0.014 0.000 0.298 328 F C 0.748 176.591 175.800 0.071 0.000 1.113 328 F CA 1.702 59.751 58.000 0.081 0.000 1.214 328 F CB 0.368 39.412 39.000 0.073 0.000 0.978 328 F HN 0.554 nan 8.300 nan 0.000 0.474 329 D N -2.094 118.424 120.400 0.197 0.000 2.710 329 D HA 0.343 4.968 4.640 -0.025 0.000 0.276 329 D C -1.813 174.576 176.300 0.149 0.000 1.267 329 D CA -0.281 53.767 54.000 0.080 0.000 0.772 329 D CB 1.890 42.719 40.800 0.050 0.000 1.299 329 D HN -0.235 nan 8.370 nan 0.000 0.421 330 V N 2.326 122.300 119.914 0.101 0.000 2.445 330 V HA 0.442 4.547 4.120 -0.025 0.000 0.283 330 V C -0.156 175.984 176.094 0.078 0.000 1.014 330 V CA -0.647 61.715 62.300 0.104 0.000 0.852 330 V CB 0.839 32.721 31.823 0.099 0.000 1.021 330 V HN 0.503 nan 8.190 nan 0.000 0.435 331 I N 2.623 123.242 120.570 0.080 0.000 2.646 331 I HA 0.840 4.995 4.170 -0.025 0.000 0.299 331 I C -2.873 173.269 176.117 0.042 0.000 1.036 331 I CA -2.804 58.531 61.300 0.057 0.000 1.074 331 I CB 2.895 40.934 38.000 0.066 0.000 1.258 331 I HN 0.291 nan 8.210 nan 0.000 0.430 332 P HA 0.501 nan 4.420 nan 0.000 0.285 332 P C -0.819 176.485 177.300 0.006 0.000 1.259 332 P CA -0.281 62.820 63.100 0.002 0.000 0.794 332 P CB 1.051 32.729 31.700 -0.038 0.000 0.940 333 I N -1.989 118.586 120.570 0.010 0.000 3.191 333 I HA 0.769 4.924 4.170 -0.025 0.000 0.313 333 I C -0.969 175.151 176.117 0.006 0.000 1.193 333 I CA -1.052 60.254 61.300 0.010 0.000 0.968 333 I CB 2.527 40.539 38.000 0.021 0.000 1.262 333 I HN 0.153 nan 8.210 nan 0.000 0.456 334 S N 1.598 117.300 115.700 0.003 0.000 2.381 334 S HA 0.620 5.076 4.470 -0.025 0.000 0.193 334 S C 0.588 175.189 174.600 0.001 0.000 1.287 334 S CA 0.095 58.295 58.200 0.001 0.000 1.199 334 S CB 0.941 64.138 63.200 -0.006 0.000 1.214 334 S HN 0.998 nan 8.310 nan 0.000 0.444 335 A N 4.004 126.828 122.820 0.007 0.000 1.927 335 A HA -0.077 4.228 4.320 -0.025 0.000 0.220 335 A C 1.826 179.409 177.584 -0.001 0.000 1.185 335 A CA 1.642 53.683 52.037 0.006 0.000 0.639 335 A CB -0.571 18.439 19.000 0.017 0.000 0.820 335 A HN 0.673 nan 8.150 nan 0.000 0.451 336 L N -0.390 120.832 121.223 -0.002 0.000 1.988 336 L HA -0.082 4.243 4.340 -0.025 0.000 0.207 336 L C 2.047 178.911 176.870 -0.010 0.000 1.071 336 L CA 1.829 56.665 54.840 -0.007 0.000 0.744 336 L CB -0.460 41.594 42.059 -0.008 0.000 0.893 336 L HN 0.195 nan 8.230 nan 0.000 0.433 337 K N 0.251 120.645 120.400 -0.010 0.000 2.525 337 K HA 0.049 4.354 4.320 -0.025 0.000 0.192 337 K C 0.238 176.832 176.600 -0.010 0.000 1.029 337 K CA 0.026 56.307 56.287 -0.010 0.000 1.029 337 K CB -0.221 32.273 32.500 -0.010 0.000 0.814 337 K HN 0.281 nan 8.250 nan 0.000 0.503 338 R N 0.732 121.226 120.500 -0.010 0.000 3.502 338 R HA -0.119 4.206 4.340 -0.025 0.000 0.266 338 R C -0.598 175.698 176.300 -0.007 0.000 1.077 338 R CA 0.746 56.840 56.100 -0.010 0.000 0.718 338 R CB -2.607 27.684 30.300 -0.014 0.000 1.120 338 R HN 0.115 nan 8.270 nan 0.000 0.457 339 T N 1.286 115.837 114.554 -0.006 0.000 2.869 339 T HA 0.155 4.490 4.350 -0.025 0.000 0.295 339 T C 0.995 175.694 174.700 -0.001 0.000 0.987 339 T CA -0.338 61.759 62.100 -0.005 0.000 1.109 339 T CB 0.865 69.728 68.868 -0.008 0.000 0.932 339 T HN 0.331 nan 8.240 nan 0.000 0.518 340 N N 0.609 119.310 118.700 0.001 0.000 2.863 340 N HA -0.162 4.563 4.740 -0.025 0.000 0.245 340 N C 0.964 176.481 175.510 0.011 0.000 1.001 340 N CA 0.596 53.650 53.050 0.007 0.000 0.901 340 N CB -1.509 36.982 38.487 0.006 0.000 1.124 340 N HN 0.584 nan 8.380 nan 0.000 0.582 341 L N 0.282 121.508 121.223 0.006 0.000 2.131 341 L HA -0.144 4.181 4.340 -0.025 0.000 0.210 341 L C 2.380 179.254 176.870 0.007 0.000 1.092 341 L CA 1.638 56.481 54.840 0.005 0.000 0.759 341 L CB -0.274 41.782 42.059 -0.004 0.000 0.903 341 L HN 0.174 nan 8.230 nan 0.000 0.435 342 E N 0.951 121.153 120.200 0.004 0.000 2.077 342 E HA -0.260 4.075 4.350 -0.025 0.000 0.193 342 E C 2.006 178.615 176.600 0.015 0.000 0.989 342 E CA 1.268 57.670 56.400 0.004 0.000 0.800 342 E CB -0.276 29.423 29.700 -0.001 0.000 0.746 342 E HN 0.273 nan 8.360 nan 0.000 0.452 343 L N 0.009 121.244 121.223 0.021 0.000 2.083 343 L HA -0.065 4.260 4.340 -0.025 0.000 0.209 343 L C 2.158 179.060 176.870 0.053 0.000 1.083 343 L CA 1.546 56.407 54.840 0.036 0.000 0.752 343 L CB -0.786 41.293 42.059 0.034 0.000 0.899 343 L HN 0.354 nan 8.230 nan 0.000 0.433 344 L N -0.166 121.084 121.223 0.046 0.000 2.017 344 L HA -0.177 4.148 4.340 -0.025 0.000 0.208 344 L C 2.682 179.587 176.870 0.058 0.000 1.073 344 L CA 1.714 56.587 54.840 0.055 0.000 0.745 344 L CB -0.709 41.373 42.059 0.039 0.000 0.894 344 L HN 0.274 nan 8.230 nan 0.000 0.432 345 R N -0.350 120.175 120.500 0.042 0.000 2.091 345 R HA -0.166 4.159 4.340 -0.025 0.000 0.238 345 R C 1.883 178.232 176.300 0.080 0.000 1.136 345 R CA 1.529 57.656 56.100 0.046 0.000 0.959 345 R CB -0.695 29.618 30.300 0.021 0.000 0.856 345 R HN 0.459 nan 8.270 nan 0.000 0.437 346 D N 0.663 121.108 120.400 0.074 0.000 2.104 346 D HA -0.143 4.483 4.640 -0.025 0.000 0.194 346 D C 1.800 178.207 176.300 0.178 0.000 0.994 346 D CA 1.142 55.204 54.000 0.105 0.000 0.830 346 D CB -0.091 40.753 40.800 0.073 0.000 0.959 346 D HN 0.018 nan 8.370 nan 0.000 0.452 347 K N 0.446 120.947 120.400 0.169 0.000 2.147 347 K HA -0.045 4.260 4.320 -0.025 0.000 0.205 347 K C 2.081 178.755 176.600 0.125 0.000 1.049 347 K CA 0.287 56.724 56.287 0.250 0.000 0.936 347 K CB -0.251 32.413 32.500 0.273 0.000 0.722 347 K HN 0.234 nan 8.250 nan 0.000 0.446 348 I N 0.098 120.707 120.570 0.066 0.000 2.252 348 I HA -0.269 3.886 4.170 -0.025 0.000 0.245 348 I C 2.361 178.479 176.117 0.003 0.000 1.102 348 I CA 1.153 62.444 61.300 -0.016 0.000 1.385 348 I CB -1.218 36.792 38.000 0.017 0.000 1.064 348 I HN 0.086 nan 8.210 nan 0.000 0.414 349 Y N 2.188 122.476 120.300 -0.020 0.000 2.145 349 Y HA -0.279 4.255 4.550 -0.027 0.000 0.286 349 Y C 2.788 178.689 175.900 0.003 0.000 1.145 349 Y CA 1.897 59.992 58.100 -0.008 0.000 1.148 349 Y CB -0.317 38.150 38.460 0.010 0.000 0.981 349 Y HN 0.233 nan 8.280 nan 0.000 0.507 350 Q N -0.619 119.276 119.800 0.157 0.000 2.135 350 Q HA -0.204 4.121 4.340 -0.025 0.000 0.204 350 Q C 2.163 178.177 176.000 0.023 0.000 0.981 350 Q CA 1.631 57.522 55.803 0.148 0.000 0.856 350 Q CB -0.361 28.591 28.738 0.357 0.000 0.902 350 Q HN 0.491 nan 8.270 nan 0.000 0.425 351 L N 0.658 121.748 121.223 -0.221 0.000 2.027 351 L HA -0.075 4.250 4.340 -0.025 0.000 0.206 351 L C 2.185 178.891 176.870 -0.274 0.000 1.074 351 L CA 2.051 56.566 54.840 -0.542 0.000 0.745 351 L CB -0.845 40.671 42.059 -0.905 0.000 0.898 351 L HN 0.110 nan 8.230 nan 0.000 0.433 352 A N -1.612 121.063 122.820 -0.242 0.000 1.933 352 A HA -0.196 4.109 4.320 -0.025 0.000 0.218 352 A C 2.248 179.700 177.584 -0.221 0.000 1.175 352 A CA 2.232 54.147 52.037 -0.204 0.000 0.628 352 A CB -1.201 17.681 19.000 -0.195 0.000 0.814 352 A HN 0.515 nan 8.150 nan 0.000 0.444 353 T N -0.438 113.929 114.554 -0.312 0.000 2.788 353 T HA -0.192 4.143 4.350 -0.025 0.000 0.268 353 T C 2.067 176.690 174.700 -0.128 0.000 1.044 353 T CA 1.633 63.571 62.100 -0.270 0.000 1.139 353 T CB -0.221 68.457 68.868 -0.316 0.000 0.867 353 T HN 0.702 nan 8.240 nan 0.000 0.454 354 Q N 0.490 120.245 119.800 -0.075 0.000 2.079 354 Q HA -0.032 4.293 4.340 -0.025 0.000 0.200 354 Q C 2.270 178.248 176.000 -0.037 0.000 0.974 354 Q CA 1.101 56.895 55.803 -0.015 0.000 0.840 354 Q CB -0.305 28.477 28.738 0.074 0.000 0.898 354 Q HN 0.480 nan 8.270 nan 0.000 0.430 355 L N 0.991 122.182 121.223 -0.054 0.000 2.127 355 L HA -0.178 4.148 4.340 -0.025 0.000 0.211 355 L C 2.725 179.590 176.870 -0.008 0.000 1.089 355 L CA 1.411 56.232 54.840 -0.031 0.000 0.757 355 L CB -0.490 41.550 42.059 -0.032 0.000 0.899 355 L HN 0.361 nan 8.230 nan 0.000 0.434 356 S N -0.233 115.451 115.700 -0.028 0.000 2.395 356 S HA -0.044 4.411 4.470 -0.025 0.000 0.225 356 S C 1.794 176.403 174.600 0.015 0.000 1.027 356 S CA 0.505 58.704 58.200 -0.002 0.000 0.965 356 S CB -0.467 62.705 63.200 -0.047 0.000 0.812 356 S HN 0.397 nan 8.310 nan 0.000 0.482 357 L N 1.357 122.566 121.223 -0.023 0.000 2.554 357 L HA 0.204 4.529 4.340 -0.025 0.000 0.226 357 L C 2.671 179.540 176.870 -0.002 0.000 1.137 357 L CA 0.735 55.574 54.840 -0.000 0.000 0.863 357 L CB -0.543 41.498 42.059 -0.029 0.000 0.985 357 L HN 0.434 nan 8.230 nan 0.000 0.451 358 E N 0.511 120.655 120.200 -0.093 0.000 2.118 358 E HA -0.220 4.115 4.350 -0.025 0.000 0.195 358 E C 0.987 177.321 176.600 -0.443 0.000 0.992 358 E CA 1.156 57.373 56.400 -0.306 0.000 0.804 358 E CB 0.202 29.623 29.700 -0.465 0.000 0.741 358 E HN 0.598 nan 8.360 nan 0.000 0.458 359 H N -1.876 117.245 119.070 0.086 0.000 2.649 359 H HA 0.130 4.669 4.556 -0.027 0.000 0.258 359 H C -0.633 174.761 175.328 0.110 0.000 1.165 359 H CA -0.226 55.869 56.048 0.079 0.000 1.006 359 H CB -0.122 29.671 29.762 0.053 0.000 1.743 359 H HN 0.161 nan 8.280 nan 0.000 0.609 360 H N 0.353 119.489 119.070 0.109 0.000 2.481 360 H HA 0.374 4.915 4.556 -0.025 0.000 0.339 360 H C -0.482 174.931 175.328 0.142 0.000 1.131 360 H CA -0.094 56.016 56.048 0.104 0.000 1.301 360 H CB 1.059 30.853 29.762 0.054 0.000 1.476 360 H HN 0.344 nan 8.280 nan 0.000 0.529 361 H N 0.000 118.773 119.070 -0.495 0.000 2.539 361 H HA 0.000 4.541 4.556 -0.025 0.000 0.296 361 H CA 0.000 55.909 56.048 -0.232 0.000 1.023 361 H CB 0.000 29.688 29.762 -0.124 0.000 1.292 361 H HN 0.000 nan 8.280 nan 0.000 0.496