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 1dc3_1_B DATA FIRST_RESID 0 DATA SEQUENCE TIKVGINGFG RIGRIVFRAA QKRSDIEIVA INDLLXDADY MAYMLKYDST DATA SEQUENCE HGRFDGTVEV KDGHLIVNGK KIRVTAERDP ANLKWDEVGV DVVAEATGLF DATA SEQUENCE LTDETARKHI TAGAKKVVMT GPKDNTPMFV KGANFDKYAX GQDIVSNASC DATA SEQUENCE TTNCLAPLAK VINDNFGIIE GLMTTVHATT ATQKTVDGPS HKDWRGGRGA DATA SEQUENCE SQNIIPSSTG AAKAVGKVLP ELNGKLTGMA FRVPTPNVSV VDLTVRLEKA DATA SEQUENCE ATYEQIKAAV KAAAEGEMKG VLGYTEDDVV STDFNGEVCT SVFDAKAGIA DATA SEQUENCE LNDNFVKLVS WYDNETGYSN KVLDLIAHIS K 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 0 T HA 0.000 nan 4.350 nan 0.000 0.228 0 T C 0.000 174.682 174.700 -0.030 0.000 1.109 0 T CA 0.000 62.085 62.100 -0.025 0.000 1.349 0 T CB 0.000 68.853 68.868 -0.025 0.000 0.612 1 I N 2.764 123.311 120.570 -0.039 0.000 2.496 1 I HA 0.361 4.531 4.170 -0.000 0.000 0.285 1 I C 0.498 176.583 176.117 -0.054 0.000 1.080 1 I CA -0.416 60.855 61.300 -0.048 0.000 1.404 1 I CB 0.631 38.596 38.000 -0.059 0.000 1.403 1 I HN 0.365 nan 8.210 nan 0.000 0.539 2 K N 6.015 126.384 120.400 -0.053 0.000 2.285 2 K HA 0.446 4.766 4.320 -0.000 0.000 0.286 2 K C -0.648 175.899 176.600 -0.088 0.000 1.072 2 K CA -0.347 55.909 56.287 -0.052 0.000 0.913 2 K CB 1.079 33.562 32.500 -0.028 0.000 1.067 2 K HN 0.296 nan 8.250 nan 0.000 0.479 3 V N 1.246 121.103 119.914 -0.094 0.000 2.667 3 V HA 0.702 4.822 4.120 -0.000 0.000 0.308 3 V C 0.559 176.567 176.094 -0.144 0.000 1.048 3 V CA -1.037 61.177 62.300 -0.144 0.000 0.928 3 V CB 2.142 33.893 31.823 -0.120 0.000 1.004 3 V HN 0.819 nan 8.190 nan 0.000 0.444 4 G N 3.030 111.649 108.800 -0.301 0.000 2.513 4 G HA2 0.757 4.717 3.960 -0.000 0.000 0.317 4 G HA3 0.757 4.717 3.960 -0.000 0.000 0.317 4 G C -1.178 173.573 174.900 -0.249 0.000 1.277 4 G CA -0.574 44.341 45.100 -0.309 0.000 0.955 4 G HN 0.581 nan 8.290 nan 0.000 0.484 5 I N 1.576 122.173 120.570 0.044 0.000 2.377 5 I HA 0.262 4.432 4.170 -0.000 0.000 0.293 5 I C -0.620 175.645 176.117 0.247 0.000 0.987 5 I CA -0.926 60.447 61.300 0.123 0.000 1.185 5 I CB 2.172 40.307 38.000 0.225 0.000 1.341 5 I HN 0.318 nan 8.210 nan 0.000 0.455 6 N N 4.432 123.276 118.700 0.240 0.000 2.446 6 N HA 0.607 5.347 4.740 -0.000 0.000 0.265 6 N C -0.459 175.222 175.510 0.284 0.000 0.975 6 N CA 0.052 53.310 53.050 0.346 0.000 0.928 6 N CB 1.494 40.262 38.487 0.468 0.000 1.160 6 N HN 0.857 nan 8.380 nan 0.000 0.495 7 G N 2.810 111.771 108.800 0.267 0.000 3.383 7 G HA2 -0.190 3.769 3.960 -0.000 0.000 0.685 7 G HA3 -0.190 3.769 3.960 -0.000 0.000 0.685 7 G C -0.713 174.360 174.900 0.288 0.000 1.104 7 G CA -0.756 44.482 45.100 0.229 0.000 0.957 7 G HN 0.475 nan 8.290 nan 0.000 0.461 8 F N 3.746 123.726 119.950 0.050 0.000 2.974 8 F HA 0.493 5.020 4.527 -0.000 0.000 0.292 8 F C 1.361 177.158 175.800 -0.005 0.000 1.209 8 F CA -0.335 57.672 58.000 0.012 0.000 1.366 8 F CB -0.080 38.897 39.000 -0.038 0.000 1.033 8 F HN 0.665 nan 8.300 nan 0.000 0.516 9 G N 0.626 109.440 108.800 0.025 0.000 2.485 9 G HA2 0.071 4.031 3.960 -0.000 0.000 0.260 9 G HA3 0.071 4.031 3.960 -0.000 0.000 0.260 9 G C 1.207 176.040 174.900 -0.111 0.000 1.459 9 G CA -0.337 44.738 45.100 -0.042 0.000 1.060 9 G HN 0.107 nan 8.290 nan 0.000 0.546 10 R N -0.875 119.593 120.500 -0.054 0.000 2.080 10 R HA -0.079 4.261 4.340 -0.000 0.000 0.236 10 R C 2.526 178.818 176.300 -0.014 0.000 1.137 10 R CA 0.841 56.918 56.100 -0.038 0.000 0.943 10 R CB -1.001 29.308 30.300 0.015 0.000 0.846 10 R HN 0.431 nan 8.270 nan 0.000 0.431 11 I N 0.106 120.696 120.570 0.033 0.000 2.179 11 I HA -0.140 4.029 4.170 -0.000 0.000 0.242 11 I C 2.441 178.610 176.117 0.087 0.000 1.088 11 I CA 1.652 63.008 61.300 0.093 0.000 1.357 11 I CB -1.880 36.204 38.000 0.141 0.000 1.051 11 I HN 0.228 nan 8.210 nan 0.000 0.409 12 G N 1.087 109.932 108.800 0.075 0.000 2.469 12 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.219 12 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.219 12 G C 1.858 176.808 174.900 0.084 0.000 1.150 12 G CA 0.514 45.700 45.100 0.142 0.000 0.763 12 G HN 0.363 nan 8.290 nan 0.000 0.561 13 R N -0.417 119.931 120.500 -0.253 0.000 2.119 13 R HA 0.091 4.431 4.340 -0.000 0.000 0.222 13 R C 2.292 178.574 176.300 -0.030 0.000 1.088 13 R CA 0.612 56.462 56.100 -0.416 0.000 0.984 13 R CB -0.201 29.643 30.300 -0.759 0.000 0.884 13 R HN 0.291 nan 8.270 nan 0.000 0.447 14 I N 0.440 121.004 120.570 -0.011 0.000 2.617 14 I HA -0.108 4.062 4.170 -0.000 0.000 0.256 14 I C 2.269 178.424 176.117 0.063 0.000 1.167 14 I CA 0.776 62.078 61.300 0.004 0.000 1.469 14 I CB -0.726 37.241 38.000 -0.054 0.000 1.098 14 I HN -0.108 nan 8.210 nan 0.000 0.436 15 V N 0.696 120.672 119.914 0.104 0.000 2.358 15 V HA -0.277 3.843 4.120 -0.000 0.000 0.246 15 V C 2.376 178.538 176.094 0.114 0.000 1.047 15 V CA 1.594 63.952 62.300 0.097 0.000 1.035 15 V CB -0.688 31.204 31.823 0.115 0.000 0.658 15 V HN 0.271 nan 8.190 nan 0.000 0.452 16 F N 1.218 121.220 119.950 0.087 0.000 2.069 16 F HA -0.197 4.330 4.527 -0.000 0.000 0.298 16 F C 2.621 178.490 175.800 0.116 0.000 1.113 16 F CA 1.903 59.977 58.000 0.124 0.000 1.214 16 F CB -0.297 38.839 39.000 0.227 0.000 0.978 16 F HN -0.057 nan 8.300 nan 0.000 0.474 17 R N -0.035 120.684 120.500 0.365 0.000 2.091 17 R HA -0.154 4.186 4.340 -0.000 0.000 0.238 17 R C 2.383 178.750 176.300 0.112 0.000 1.136 17 R CA 1.350 57.644 56.100 0.324 0.000 0.959 17 R CB -0.873 29.588 30.300 0.269 0.000 0.856 17 R HN 0.412 nan 8.270 nan 0.000 0.437 18 A N 0.812 123.656 122.820 0.040 0.000 2.014 18 A HA -0.006 4.314 4.320 -0.000 0.000 0.218 18 A C 2.245 179.806 177.584 -0.038 0.000 1.163 18 A CA 1.343 53.377 52.037 -0.005 0.000 0.652 18 A CB -0.354 18.640 19.000 -0.010 0.000 0.808 18 A HN 0.392 nan 8.150 nan 0.000 0.449 19 A N -0.909 121.864 122.820 -0.079 0.000 2.067 19 A HA -0.122 4.198 4.320 -0.000 0.000 0.219 19 A C 1.976 179.478 177.584 -0.137 0.000 1.158 19 A CA 1.412 53.373 52.037 -0.126 0.000 0.661 19 A CB -0.347 18.533 19.000 -0.199 0.000 0.801 19 A HN 0.463 nan 8.150 nan 0.000 0.452 20 Q N 0.646 120.371 119.800 -0.125 0.000 2.181 20 Q HA -0.157 4.182 4.340 -0.000 0.000 0.205 20 Q C 1.257 177.228 176.000 -0.049 0.000 0.980 20 Q CA 1.541 57.298 55.803 -0.077 0.000 0.862 20 Q CB -0.330 28.421 28.738 0.021 0.000 0.905 20 Q HN 0.782 nan 8.270 nan 0.000 0.429 21 K N 0.678 121.052 120.400 -0.044 0.000 2.404 21 K HA 0.148 4.468 4.320 -0.000 0.000 0.194 21 K C 0.242 176.821 176.600 -0.035 0.000 1.023 21 K CA 0.064 56.329 56.287 -0.037 0.000 1.094 21 K CB 0.480 32.961 32.500 -0.032 0.000 0.841 21 K HN 0.087 nan 8.250 nan 0.000 0.523 22 R N 1.083 121.557 120.500 -0.043 0.000 2.346 22 R HA 0.187 4.527 4.340 -0.000 0.000 0.311 22 R C 0.742 177.019 176.300 -0.037 0.000 0.983 22 R CA -0.197 55.881 56.100 -0.038 0.000 0.880 22 R CB 1.294 31.569 30.300 -0.041 0.000 1.100 22 R HN 0.046 nan 8.270 nan 0.000 0.453 23 S N 0.931 116.615 115.700 -0.028 0.000 2.425 23 S HA -0.138 4.332 4.470 -0.000 0.000 0.225 23 S C 1.284 175.869 174.600 -0.026 0.000 1.024 23 S CA 0.745 58.930 58.200 -0.025 0.000 0.951 23 S CB -0.064 63.126 63.200 -0.018 0.000 0.796 23 S HN 0.789 nan 8.310 nan 0.000 0.498 24 D N 0.996 121.381 120.400 -0.025 0.000 2.371 24 D HA 0.064 4.704 4.640 -0.000 0.000 0.221 24 D C 0.460 176.739 176.300 -0.034 0.000 0.986 24 D CA 0.305 54.290 54.000 -0.025 0.000 0.899 24 D CB -0.055 40.734 40.800 -0.019 0.000 0.902 24 D HN 0.401 nan 8.370 nan 0.000 0.530 25 I N -0.368 120.176 120.570 -0.043 0.000 2.828 25 I HA 0.301 4.471 4.170 -0.000 0.000 0.302 25 I C -0.833 175.245 176.117 -0.065 0.000 1.101 25 I CA -0.723 60.544 61.300 -0.056 0.000 1.031 25 I CB 2.662 40.623 38.000 -0.064 0.000 1.231 25 I HN -0.259 nan 8.210 nan 0.000 0.427 26 E N 5.784 125.942 120.200 -0.070 0.000 2.311 26 E HA 0.356 4.705 4.350 -0.000 0.000 0.281 26 E C -1.412 175.143 176.600 -0.074 0.000 0.905 26 E CA -0.636 55.720 56.400 -0.073 0.000 0.778 26 E CB 2.502 32.176 29.700 -0.043 0.000 1.240 26 E HN 0.280 nan 8.360 nan 0.000 0.410 27 I N 3.777 124.284 120.570 -0.105 0.000 2.396 27 I HA 0.019 4.189 4.170 -0.000 0.000 0.289 27 I C 1.476 177.605 176.117 0.020 0.000 1.056 27 I CA 0.192 61.459 61.300 -0.055 0.000 1.365 27 I CB 0.804 38.735 38.000 -0.115 0.000 1.407 27 I HN 0.442 nan 8.210 nan 0.000 0.509 28 V N 3.374 123.312 119.914 0.041 0.000 3.635 28 V HA 0.645 4.765 4.120 -0.000 0.000 0.266 28 V C 0.568 176.713 176.094 0.085 0.000 1.316 28 V CA 0.361 62.695 62.300 0.057 0.000 1.060 28 V CB 0.536 32.386 31.823 0.045 0.000 0.820 28 V HN 0.715 nan 8.190 nan 0.000 0.447 29 A N 0.056 122.959 122.820 0.139 0.000 2.594 29 A HA 0.875 5.195 4.320 -0.000 0.000 0.295 29 A C -1.279 176.422 177.584 0.195 0.000 1.071 29 A CA -0.597 51.545 52.037 0.175 0.000 0.685 29 A CB 1.771 20.970 19.000 0.331 0.000 1.285 29 A HN 0.315 nan 8.150 nan 0.000 0.405 30 I N 1.370 121.995 120.570 0.092 0.000 2.534 30 I HA 0.325 4.495 4.170 -0.000 0.000 0.288 30 I C -0.809 175.323 176.117 0.025 0.000 1.077 30 I CA -0.528 60.785 61.300 0.021 0.000 1.051 30 I CB 2.378 40.195 38.000 -0.305 0.000 1.234 30 I HN 0.739 nan 8.210 nan 0.000 0.425 31 N N 4.243 123.024 118.700 0.134 0.000 2.372 31 N HA 0.593 5.333 4.740 -0.000 0.000 0.285 31 N C -1.674 173.909 175.510 0.123 0.000 1.008 31 N CA -0.182 52.929 53.050 0.101 0.000 0.880 31 N CB 1.399 39.959 38.487 0.121 0.000 1.239 31 N HN 0.554 nan 8.380 nan 0.000 0.484 32 D N 1.753 122.202 120.400 0.081 0.000 2.728 32 D HA 0.156 4.796 4.640 -0.000 0.000 0.249 32 D C -1.221 175.129 176.300 0.083 0.000 1.225 32 D CA -0.491 53.573 54.000 0.108 0.000 0.748 32 D CB 1.024 41.903 40.800 0.131 0.000 1.326 32 D HN 0.403 nan 8.370 nan 0.000 0.426 33 L N 2.301 123.581 121.223 0.096 0.000 2.391 33 L HA 0.337 4.677 4.340 -0.000 0.000 0.249 33 L C -0.398 176.539 176.870 0.111 0.000 1.308 33 L CA -0.063 54.830 54.840 0.089 0.000 1.209 33 L CB -0.702 41.409 42.059 0.087 0.000 1.401 33 L HN 0.115 nan 8.230 nan 0.000 0.416 37 A N 0.334 123.193 122.820 0.065 0.000 1.929 37 A HA -0.077 4.243 4.320 -0.000 0.000 0.216 37 A C 1.438 179.063 177.584 0.068 0.000 1.176 37 A CA 2.084 54.145 52.037 0.041 0.000 0.628 37 A CB -0.450 18.567 19.000 0.029 0.000 0.816 37 A HN 0.645 nan 8.150 nan 0.000 0.444 38 D N -1.720 118.735 120.400 0.093 0.000 2.219 38 D HA -0.197 4.443 4.640 -0.000 0.000 0.205 38 D C 1.650 178.088 176.300 0.230 0.000 0.970 38 D CA 1.073 55.146 54.000 0.121 0.000 0.851 38 D CB -0.615 40.236 40.800 0.084 0.000 0.943 38 D HN 0.430 nan 8.370 nan 0.000 0.488 39 Y N 1.049 121.396 120.300 0.079 0.000 2.220 39 Y HA 0.108 4.658 4.550 -0.000 0.000 0.291 39 Y C 2.374 178.394 175.900 0.200 0.000 1.129 39 Y CA 0.687 58.867 58.100 0.133 0.000 1.161 39 Y CB -0.478 38.041 38.460 0.099 0.000 0.997 39 Y HN -0.116 nan 8.280 nan 0.000 0.522 40 M N -0.666 119.017 119.600 0.139 0.000 2.108 40 M HA -0.223 4.257 4.480 -0.000 0.000 0.261 40 M C 2.390 178.749 176.300 0.099 0.000 1.066 40 M CA 1.848 57.188 55.300 0.067 0.000 1.107 40 M CB -0.481 32.043 32.600 -0.125 0.000 1.356 40 M HN 0.315 nan 8.290 nan 0.000 0.406 41 A N -0.714 122.151 122.820 0.074 0.000 1.933 41 A HA -0.234 4.086 4.320 -0.000 0.000 0.218 41 A C 1.943 179.593 177.584 0.109 0.000 1.175 41 A CA 1.531 53.590 52.037 0.037 0.000 0.628 41 A CB -1.000 18.034 19.000 0.056 0.000 0.814 41 A HN 0.637 nan 8.150 nan 0.000 0.444 42 Y N -0.039 120.335 120.300 0.123 0.000 2.184 42 Y HA -0.087 4.463 4.550 -0.000 0.000 0.290 42 Y C 2.198 178.204 175.900 0.176 0.000 1.129 42 Y CA 1.942 60.170 58.100 0.213 0.000 1.144 42 Y CB -0.337 38.316 38.460 0.322 0.000 0.995 42 Y HN 0.239 nan 8.280 nan 0.000 0.513 43 M N -0.570 119.054 119.600 0.041 0.000 2.446 43 M HA -0.134 4.346 4.480 -0.000 0.000 0.263 43 M C 1.761 177.945 176.300 -0.193 0.000 1.066 43 M CA 1.238 56.447 55.300 -0.152 0.000 1.087 43 M CB -0.184 32.315 32.600 -0.169 0.000 1.406 43 M HN 0.441 nan 8.290 nan 0.000 0.459 44 L N 0.036 121.171 121.223 -0.147 0.000 2.221 44 L HA 0.013 4.353 4.340 -0.000 0.000 0.202 44 L C 2.102 178.836 176.870 -0.227 0.000 1.074 44 L CA 1.585 56.283 54.840 -0.237 0.000 0.795 44 L CB -0.302 41.553 42.059 -0.341 0.000 0.960 44 L HN 0.029 nan 8.230 nan 0.000 0.458 45 K N -0.803 119.453 120.400 -0.239 0.000 2.026 45 K HA -0.102 4.218 4.320 -0.000 0.000 0.208 45 K C -0.267 176.058 176.600 -0.459 0.000 1.048 45 K CA 1.256 57.340 56.287 -0.340 0.000 0.929 45 K CB -0.257 31.931 32.500 -0.520 0.000 0.713 45 K HN 0.174 nan 8.250 nan 0.000 0.439 46 Y N 0.342 120.551 120.300 -0.151 0.000 2.377 46 Y HA 0.314 4.864 4.550 -0.000 0.000 0.339 46 Y C -0.881 174.931 175.900 -0.148 0.000 1.011 46 Y CA -1.282 56.728 58.100 -0.151 0.000 1.093 46 Y CB 1.669 39.982 38.460 -0.246 0.000 1.201 46 Y HN -0.066 nan 8.280 nan 0.000 0.455 47 D N 0.096 120.555 120.400 0.099 0.000 2.602 47 D HA 0.319 4.959 4.640 -0.000 0.000 0.245 47 D C 0.085 176.408 176.300 0.038 0.000 1.325 47 D CA -0.117 53.916 54.000 0.054 0.000 0.952 47 D CB 1.381 42.243 40.800 0.103 0.000 1.317 47 D HN 0.463 nan 8.370 nan 0.000 0.577 48 S N 1.176 116.880 115.700 0.007 0.000 2.387 48 S HA -0.163 4.307 4.470 -0.000 0.000 0.230 48 S C 1.694 176.259 174.600 -0.058 0.000 1.035 48 S CA 1.453 59.645 58.200 -0.013 0.000 1.014 48 S CB -0.018 63.173 63.200 -0.015 0.000 0.836 48 S HN 0.616 nan 8.310 nan 0.000 0.466 49 T N 0.169 114.652 114.554 -0.119 0.000 2.939 49 T HA 0.056 4.406 4.350 -0.000 0.000 0.254 49 T C 1.176 175.617 174.700 -0.432 0.000 1.041 49 T CA 0.681 62.602 62.100 -0.299 0.000 1.142 49 T CB -0.118 68.479 68.868 -0.451 0.000 0.874 49 T HN 0.455 nan 8.240 nan 0.000 0.452 50 H N 0.258 119.338 119.070 0.017 0.000 2.652 50 H HA 0.444 5.000 4.556 -0.000 0.000 0.274 50 H C 1.439 176.784 175.328 0.028 0.000 1.021 50 H CA 0.477 56.538 56.048 0.023 0.000 1.187 50 H CB 0.161 29.943 29.762 0.033 0.000 1.505 50 H HN 0.493 nan 8.280 nan 0.000 0.530 51 G N 1.669 110.525 108.800 0.093 0.000 2.760 51 G HA2 -0.248 3.711 3.960 -0.000 0.000 0.246 51 G HA3 -0.248 3.711 3.960 -0.000 0.000 0.246 51 G C -0.407 174.554 174.900 0.101 0.000 1.359 51 G CA -0.865 44.286 45.100 0.085 0.000 0.861 51 G HN 0.305 nan 8.290 nan 0.000 0.541 52 R N -0.706 119.842 120.500 0.080 0.000 2.537 52 R HA 0.276 4.616 4.340 -0.000 0.000 0.280 52 R C 0.544 176.878 176.300 0.057 0.000 1.058 52 R CA -0.305 55.821 56.100 0.043 0.000 1.057 52 R CB 0.374 30.687 30.300 0.022 0.000 0.973 52 R HN 0.506 nan 8.270 nan 0.000 0.438 53 F N 2.877 122.774 119.950 -0.088 0.000 2.612 53 F HA -0.134 4.393 4.527 -0.000 0.000 0.389 53 F C 0.696 176.483 175.800 -0.022 0.000 1.055 53 F CA 0.002 57.979 58.000 -0.039 0.000 1.232 53 F CB 0.166 39.135 39.000 -0.050 0.000 1.044 53 F HN 0.417 nan 8.300 nan 0.000 0.560 54 D N 4.885 124.887 120.400 -0.663 0.000 2.608 54 D HA 0.441 5.081 4.640 -0.000 0.000 0.224 54 D C 0.209 176.039 176.300 -0.783 0.000 1.123 54 D CA 0.865 54.539 54.000 -0.544 0.000 1.030 54 D CB -0.436 40.162 40.800 -0.336 0.000 1.093 54 D HN 0.836 nan 8.370 nan 0.000 0.497 55 G N 0.323 108.751 108.800 -0.621 0.000 2.344 55 G HA2 0.303 4.263 3.960 -0.000 0.000 0.282 55 G HA3 0.303 4.263 3.960 -0.000 0.000 0.282 55 G C -0.834 174.113 174.900 0.079 0.000 1.281 55 G CA -0.227 44.684 45.100 -0.315 0.000 0.877 55 G HN 0.312 nan 8.290 nan 0.000 0.494 56 T N -2.093 112.601 114.554 0.234 0.000 2.824 56 T HA 0.758 5.108 4.350 -0.000 0.000 0.280 56 T C -0.499 174.380 174.700 0.297 0.000 0.995 56 T CA -0.247 61.990 62.100 0.230 0.000 1.009 56 T CB 1.586 70.534 68.868 0.134 0.000 0.955 56 T HN 2.098 nan 8.240 nan 0.000 0.452 57 V N 2.224 122.247 119.914 0.181 0.000 2.777 57 V HA 0.833 4.953 4.120 -0.000 0.000 0.306 57 V C -1.373 174.752 176.094 0.052 0.000 1.112 57 V CA -0.565 61.781 62.300 0.075 0.000 0.917 57 V CB 1.568 33.348 31.823 -0.072 0.000 1.018 57 V HN 1.346 nan 8.190 nan 0.000 0.426 58 E N 4.705 124.930 120.200 0.043 0.000 2.392 58 E HA 0.690 5.040 4.350 -0.000 0.000 0.279 58 E C -2.093 174.530 176.600 0.039 0.000 0.964 58 E CA -0.923 55.504 56.400 0.045 0.000 0.777 58 E CB 2.587 32.318 29.700 0.053 0.000 1.249 58 E HN 0.587 nan 8.360 nan 0.000 0.449 59 V N 2.254 122.192 119.914 0.040 0.000 2.394 59 V HA 0.479 4.599 4.120 -0.000 0.000 0.282 59 V C -0.227 175.887 176.094 0.032 0.000 1.031 59 V CA -0.473 61.849 62.300 0.036 0.000 0.881 59 V CB 1.082 32.926 31.823 0.035 0.000 0.982 59 V HN 0.651 nan 8.190 nan 0.000 0.451 60 K N 3.391 123.812 120.400 0.034 0.000 2.615 60 K HA 0.382 4.702 4.320 -0.000 0.000 0.249 60 K C -0.776 175.828 176.600 0.007 0.000 0.977 60 K CA -0.455 55.847 56.287 0.025 0.000 0.833 60 K CB 1.147 33.671 32.500 0.039 0.000 1.208 60 K HN 0.670 nan 8.250 nan 0.000 0.443 61 D N 3.119 123.500 120.400 -0.032 0.000 2.835 61 D HA -0.153 4.487 4.640 -0.000 0.000 0.230 61 D C 0.606 176.768 176.300 -0.230 0.000 1.130 61 D CA 2.010 55.955 54.000 -0.091 0.000 0.738 61 D CB -0.882 39.884 40.800 -0.057 0.000 1.090 61 D HN 1.064 nan 8.370 nan 0.000 0.433 62 G N -0.896 107.805 108.800 -0.164 0.000 2.168 62 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.257 62 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.257 62 G C 0.219 174.977 174.900 -0.237 0.000 0.997 62 G CA 0.815 45.789 45.100 -0.209 0.000 0.708 62 G HN 0.630 nan 8.290 nan 0.000 0.520 63 H N -1.423 117.643 119.070 -0.007 0.000 2.908 63 H HA 0.735 5.291 4.556 -0.000 0.000 0.350 63 H C 0.288 175.606 175.328 -0.017 0.000 1.217 63 H CA -0.967 55.072 56.048 -0.015 0.000 1.168 63 H CB 1.120 30.879 29.762 -0.005 0.000 1.891 63 H HN 0.143 nan 8.280 nan 0.000 0.566 64 L N 1.537 122.833 121.223 0.121 0.000 2.325 64 L HA 0.334 4.674 4.340 -0.000 0.000 0.278 64 L C -0.402 176.502 176.870 0.056 0.000 1.023 64 L CA -0.798 54.067 54.840 0.042 0.000 0.811 64 L CB 1.322 43.355 42.059 -0.043 0.000 1.249 64 L HN 0.292 nan 8.230 nan 0.000 0.431 65 I N 3.917 124.520 120.570 0.055 0.000 2.555 65 I HA 0.242 4.412 4.170 -0.000 0.000 0.275 65 I C -0.159 176.010 176.117 0.086 0.000 1.082 65 I CA -0.502 60.841 61.300 0.071 0.000 1.167 65 I CB 1.085 39.125 38.000 0.067 0.000 1.312 65 I HN 0.135 nan 8.210 nan 0.000 0.493 66 V N 6.494 126.479 119.914 0.118 0.000 2.383 66 V HA 0.337 4.457 4.120 -0.000 0.000 0.275 66 V C 0.686 176.915 176.094 0.224 0.000 1.036 66 V CA -0.463 61.946 62.300 0.182 0.000 0.889 66 V CB 0.782 32.768 31.823 0.273 0.000 0.985 66 V HN 0.742 nan 8.190 nan 0.000 0.459 67 N N 4.529 123.377 118.700 0.246 0.000 2.727 67 N HA -0.219 4.521 4.740 -0.000 0.000 0.249 67 N C 1.252 176.833 175.510 0.119 0.000 1.048 67 N CA 1.433 54.595 53.050 0.188 0.000 0.714 67 N CB -1.085 37.522 38.487 0.200 0.000 0.959 67 N HN 1.384 nan 8.380 nan 0.000 0.544 68 G N -1.683 107.179 108.800 0.104 0.000 2.302 68 G HA2 -0.400 3.560 3.960 -0.000 0.000 0.263 68 G HA3 -0.400 3.560 3.960 -0.000 0.000 0.263 68 G C 0.262 175.203 174.900 0.069 0.000 0.995 68 G CA 1.196 46.341 45.100 0.075 0.000 0.622 68 G HN 0.527 nan 8.290 nan 0.000 0.538 69 K N 0.775 121.224 120.400 0.080 0.000 2.143 69 K HA 0.525 4.845 4.320 -0.000 0.000 0.272 69 K C 0.446 177.090 176.600 0.074 0.000 1.001 69 K CA -0.575 55.753 56.287 0.068 0.000 0.915 69 K CB 1.204 33.742 32.500 0.063 0.000 1.047 69 K HN 0.137 nan 8.250 nan 0.000 0.458 70 K N 3.787 124.221 120.400 0.055 0.000 2.298 70 K HA 0.188 4.508 4.320 -0.000 0.000 0.280 70 K C -0.651 175.969 176.600 0.034 0.000 1.032 70 K CA -0.229 56.086 56.287 0.048 0.000 0.958 70 K CB 0.514 33.036 32.500 0.037 0.000 0.978 70 K HN 0.508 nan 8.250 nan 0.000 0.472 71 I N 5.158 125.741 120.570 0.022 0.000 2.411 71 I HA 0.234 4.404 4.170 -0.000 0.000 0.284 71 I C 0.410 176.457 176.117 -0.117 0.000 1.012 71 I CA -0.731 60.571 61.300 0.003 0.000 1.119 71 I CB 1.131 39.164 38.000 0.055 0.000 1.261 71 I HN 0.600 nan 8.210 nan 0.000 0.448 72 R N 5.171 125.561 120.500 -0.182 0.000 2.484 72 R HA 0.281 4.621 4.340 -0.000 0.000 0.293 72 R C -1.293 174.859 176.300 -0.247 0.000 1.023 72 R CA 0.130 55.986 56.100 -0.407 0.000 1.037 72 R CB 0.691 30.851 30.300 -0.233 0.000 0.951 72 R HN 0.437 nan 8.270 nan 0.000 0.418 73 V N 4.915 124.686 119.914 -0.238 0.000 2.495 73 V HA 0.385 4.505 4.120 -0.000 0.000 0.298 73 V C 0.413 176.548 176.094 0.069 0.000 1.031 73 V CA -0.497 61.808 62.300 0.008 0.000 0.871 73 V CB 1.881 33.780 31.823 0.126 0.000 0.988 73 V HN 1.042 nan 8.190 nan 0.000 0.432 74 T N 0.922 115.478 114.554 0.003 0.000 2.645 74 T HA 0.911 5.261 4.350 -0.000 0.000 0.273 74 T C -0.407 174.292 174.700 -0.002 0.000 0.960 74 T CA -0.506 61.589 62.100 -0.007 0.000 1.051 74 T CB 2.230 71.044 68.868 -0.091 0.000 1.366 74 T HN 1.399 nan 8.240 nan 0.000 0.536 75 A N 0.978 123.793 122.820 -0.009 0.000 2.913 75 A HA 0.559 4.879 4.320 -0.000 0.000 0.284 75 A C -1.057 176.532 177.584 0.008 0.000 1.273 75 A CA -0.639 51.408 52.037 0.017 0.000 0.899 75 A CB 0.371 19.388 19.000 0.028 0.000 1.444 75 A HN 0.515 nan 8.150 nan 0.000 0.586 76 E N 0.970 121.172 120.200 0.003 0.000 2.165 76 E HA 0.355 4.705 4.350 -0.000 0.000 0.266 76 E C 0.611 177.235 176.600 0.040 0.000 0.889 76 E CA -0.696 55.699 56.400 -0.008 0.000 0.756 76 E CB 1.565 31.223 29.700 -0.070 0.000 1.131 76 E HN 0.610 nan 8.360 nan 0.000 0.411 77 R N 0.849 121.378 120.500 0.049 0.000 2.237 77 R HA -0.058 4.282 4.340 -0.000 0.000 0.219 77 R C 0.141 176.503 176.300 0.103 0.000 1.080 77 R CA 0.696 56.853 56.100 0.095 0.000 0.995 77 R CB 0.177 30.523 30.300 0.075 0.000 0.875 77 R HN 0.324 nan 8.270 nan 0.000 0.462 78 D N -0.346 120.063 120.400 0.015 0.000 2.278 78 D HA 0.156 4.796 4.640 -0.000 0.000 0.245 78 D C -1.946 174.260 176.300 -0.157 0.000 1.052 78 D CA -2.573 51.386 54.000 -0.069 0.000 0.834 78 D CB 1.912 42.670 40.800 -0.070 0.000 1.194 78 D HN -0.270 nan 8.370 nan 0.000 0.481 79 P HA 0.024 nan 4.420 nan 0.000 0.221 79 P C 0.744 177.859 177.300 -0.307 0.000 1.150 79 P CA 0.537 63.391 63.100 -0.410 0.000 0.800 79 P CB 0.201 31.367 31.700 -0.890 0.000 0.787 80 A N -0.107 122.564 122.820 -0.248 0.000 2.119 80 A HA -0.081 4.239 4.320 -0.000 0.000 0.217 80 A C 1.578 179.078 177.584 -0.141 0.000 1.153 80 A CA 0.994 52.935 52.037 -0.161 0.000 0.692 80 A CB -0.987 17.938 19.000 -0.125 0.000 0.799 80 A HN 0.128 nan 8.150 nan 0.000 0.458 81 N N 0.067 118.673 118.700 -0.157 0.000 2.346 81 N HA 0.180 4.919 4.740 -0.000 0.000 0.225 81 N C 0.535 175.912 175.510 -0.222 0.000 1.144 81 N CA 0.176 53.138 53.050 -0.147 0.000 0.837 81 N CB 0.361 38.782 38.487 -0.110 0.000 1.069 81 N HN 0.448 nan 8.380 nan 0.000 0.487 82 L N 0.153 121.175 121.223 -0.335 0.000 2.592 82 L HA 0.131 4.471 4.340 -0.000 0.000 0.227 82 L C 0.444 176.938 176.870 -0.626 0.000 1.127 82 L CA 0.066 54.531 54.840 -0.625 0.000 0.884 82 L CB -0.190 41.201 42.059 -1.113 0.000 1.065 82 L HN -0.038 nan 8.230 nan 0.000 0.457 83 K N -0.376 119.833 120.400 -0.317 0.000 3.356 83 K HA -0.256 4.064 4.320 -0.000 0.000 0.270 83 K C 0.512 177.058 176.600 -0.091 0.000 0.901 83 K CA 0.519 56.712 56.287 -0.156 0.000 0.688 83 K CB -1.364 31.066 32.500 -0.117 0.000 1.460 83 K HN 0.409 nan 8.250 nan 0.000 0.458 84 W N 0.649 121.963 121.300 0.024 0.000 2.363 84 W HA -0.225 4.435 4.660 -0.000 0.000 0.296 84 W C 2.098 178.623 176.519 0.011 0.000 1.212 84 W CA 0.949 58.309 57.345 0.024 0.000 1.260 84 W CB -0.164 29.322 29.460 0.042 0.000 1.131 84 W HN 0.522 nan 8.180 nan 0.000 0.530 85 D N 0.322 120.864 120.400 0.238 0.000 2.149 85 D HA -0.242 4.398 4.640 -0.000 0.000 0.198 85 D C 1.400 177.756 176.300 0.093 0.000 0.990 85 D CA 1.816 55.897 54.000 0.136 0.000 0.839 85 D CB -1.107 39.749 40.800 0.093 0.000 0.948 85 D HN 0.283 nan 8.370 nan 0.000 0.460 86 E N -0.027 120.217 120.200 0.072 0.000 2.058 86 E HA -0.138 4.212 4.350 -0.000 0.000 0.194 86 E C 2.026 178.657 176.600 0.052 0.000 0.997 86 E CA 1.200 57.625 56.400 0.042 0.000 0.801 86 E CB -0.169 29.539 29.700 0.012 0.000 0.746 86 E HN 0.247 nan 8.360 nan 0.000 0.450 87 V N 0.440 120.404 119.914 0.083 0.000 3.623 87 V HA 0.133 4.253 4.120 -0.000 0.000 0.271 87 V C 0.766 176.913 176.094 0.088 0.000 1.248 87 V CA 1.047 63.397 62.300 0.083 0.000 1.156 87 V CB -0.573 31.318 31.823 0.113 0.000 0.870 87 V HN 0.465 nan 8.190 nan 0.000 0.453 88 G N 0.784 109.640 108.800 0.093 0.000 2.333 88 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.296 88 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.296 88 G C -0.073 174.861 174.900 0.056 0.000 1.059 88 G CA 0.364 45.504 45.100 0.066 0.000 1.050 88 G HN 0.661 nan 8.290 nan 0.000 0.508 89 V N 0.998 120.965 119.914 0.088 0.000 2.385 89 V HA 0.200 4.320 4.120 -0.000 0.000 0.269 89 V C 1.273 177.330 176.094 -0.060 0.000 1.043 89 V CA 0.028 62.328 62.300 0.001 0.000 0.906 89 V CB 1.310 33.129 31.823 -0.006 0.000 0.995 89 V HN 0.504 nan 8.190 nan 0.000 0.467 90 D N 3.269 123.616 120.400 -0.087 0.000 2.107 90 D HA 0.003 4.643 4.640 -0.000 0.000 0.204 90 D C 0.387 176.602 176.300 -0.141 0.000 0.978 90 D CA 1.348 55.295 54.000 -0.087 0.000 0.852 90 D CB 0.473 41.231 40.800 -0.071 0.000 1.008 90 D HN 0.376 nan 8.370 nan 0.000 0.458 91 V N 1.413 121.216 119.914 -0.185 0.000 2.667 91 V HA 0.356 4.476 4.120 -0.000 0.000 0.308 91 V C 0.128 176.004 176.094 -0.363 0.000 1.048 91 V CA -0.749 61.415 62.300 -0.226 0.000 0.928 91 V CB 2.515 34.236 31.823 -0.169 0.000 1.004 91 V HN -0.146 nan 8.190 nan 0.000 0.444 92 V N 2.548 122.205 119.914 -0.429 0.000 2.448 92 V HA 0.639 4.759 4.120 -0.000 0.000 0.295 92 V C 0.429 176.300 176.094 -0.370 0.000 1.025 92 V CA -0.565 61.369 62.300 -0.610 0.000 0.859 92 V CB 1.732 32.966 31.823 -0.980 0.000 0.988 92 V HN 1.022 nan 8.190 nan 0.000 0.431 93 A N 3.496 126.158 122.820 -0.263 0.000 2.666 93 A HA 0.441 4.761 4.320 -0.000 0.000 0.312 93 A C 0.318 177.871 177.584 -0.050 0.000 1.471 93 A CA -0.238 51.735 52.037 -0.107 0.000 1.134 93 A CB -0.217 18.762 19.000 -0.035 0.000 1.129 93 A HN 0.804 nan 8.150 nan 0.000 0.539 94 E N 2.548 122.726 120.200 -0.036 0.000 1.881 94 E HA 0.350 4.700 4.350 -0.000 0.000 0.264 94 E C 0.508 177.193 176.600 0.142 0.000 1.243 94 E CA 0.509 56.965 56.400 0.095 0.000 0.965 94 E CB 0.035 29.835 29.700 0.167 0.000 1.055 94 E HN 0.517 nan 8.360 nan 0.000 0.412 95 A N 3.479 126.393 122.820 0.157 0.000 2.637 95 A HA 0.108 4.428 4.320 -0.000 0.000 0.293 95 A C 1.311 178.968 177.584 0.122 0.000 1.216 95 A CA 0.253 52.377 52.037 0.144 0.000 0.956 95 A CB -0.217 18.875 19.000 0.153 0.000 1.174 95 A HN 0.554 nan 8.150 nan 0.000 0.525 96 T N -4.696 109.924 114.554 0.109 0.000 3.065 96 T HA 0.344 4.694 4.350 -0.000 0.000 0.252 96 T C 1.540 176.206 174.700 -0.057 0.000 1.099 96 T CA 1.228 63.346 62.100 0.031 0.000 1.063 96 T CB -0.100 68.766 68.868 -0.003 0.000 0.948 96 T HN 1.616 nan 8.240 nan 0.000 0.506 97 G N 1.113 109.888 108.800 -0.042 0.000 2.155 97 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.257 97 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.257 97 G C 0.636 175.447 174.900 -0.148 0.000 0.983 97 G CA 0.643 45.708 45.100 -0.059 0.000 0.676 97 G HN 0.562 nan 8.290 nan 0.000 0.528 98 L N -1.698 119.317 121.223 -0.346 0.000 2.388 98 L HA 0.384 4.724 4.340 -0.000 0.000 0.209 98 L C 0.669 177.207 176.870 -0.554 0.000 1.061 98 L CA 0.339 54.821 54.840 -0.596 0.000 0.834 98 L CB 0.138 41.547 42.059 -1.084 0.000 1.029 98 L HN 0.156 nan 8.230 nan 0.000 0.473 99 F N 1.209 121.216 119.950 0.095 0.000 2.334 99 F HA 0.339 4.866 4.527 -0.000 0.000 0.343 99 F C 0.260 176.118 175.800 0.097 0.000 1.136 99 F CA -0.460 57.596 58.000 0.095 0.000 1.237 99 F CB -0.070 39.003 39.000 0.121 0.000 1.525 99 F HN -0.146 nan 8.300 nan 0.000 0.528 100 L N 2.237 123.561 121.223 0.168 0.000 3.073 100 L HA 0.335 4.675 4.340 -0.000 0.000 0.242 100 L C 0.063 176.998 176.870 0.108 0.000 1.317 100 L CA -0.151 54.763 54.840 0.123 0.000 1.081 100 L CB -0.358 41.742 42.059 0.069 0.000 1.456 100 L HN 0.519 nan 8.230 nan 0.000 0.525 101 T N -6.827 107.806 114.554 0.132 0.000 2.853 101 T HA 0.143 4.493 4.350 -0.000 0.000 0.311 101 T C 0.425 175.187 174.700 0.103 0.000 1.307 101 T CA -0.735 61.425 62.100 0.099 0.000 1.019 101 T CB 2.365 71.285 68.868 0.087 0.000 1.264 101 T HN 0.019 nan 8.240 nan 0.000 0.497 102 D N 0.452 120.899 120.400 0.078 0.000 2.092 102 D HA -0.211 4.428 4.640 -0.000 0.000 0.193 102 D C 1.519 177.858 176.300 0.066 0.000 0.994 102 D CA 2.050 56.094 54.000 0.073 0.000 0.828 102 D CB 0.082 40.916 40.800 0.056 0.000 0.963 102 D HN 0.868 nan 8.370 nan 0.000 0.450 103 E N -0.340 119.893 120.200 0.056 0.000 2.055 103 E HA -0.254 4.096 4.350 -0.000 0.000 0.209 103 E C 1.996 178.617 176.600 0.036 0.000 1.036 103 E CA 3.075 59.500 56.400 0.043 0.000 0.849 103 E CB -0.235 29.492 29.700 0.044 0.000 0.767 103 E HN 0.384 nan 8.360 nan 0.000 0.461 104 T N -1.367 113.229 114.554 0.070 0.000 2.812 104 T HA 0.051 4.401 4.350 -0.000 0.000 0.264 104 T C 2.052 176.747 174.700 -0.010 0.000 1.042 104 T CA 1.152 63.285 62.100 0.054 0.000 1.140 104 T CB -0.466 68.554 68.868 0.253 0.000 0.870 104 T HN 0.299 nan 8.240 nan 0.000 0.445 105 A N 1.706 124.596 122.820 0.117 0.000 2.014 105 A HA 0.128 4.448 4.320 -0.000 0.000 0.218 105 A C 2.394 180.057 177.584 0.131 0.000 1.163 105 A CA 1.430 53.577 52.037 0.183 0.000 0.652 105 A CB -0.696 18.447 19.000 0.239 0.000 0.808 105 A HN 0.445 nan 8.150 nan 0.000 0.449 106 R N 0.964 121.505 120.500 0.069 0.000 2.127 106 R HA -0.130 4.210 4.340 -0.000 0.000 0.238 106 R C 1.706 178.025 176.300 0.031 0.000 1.134 106 R CA 1.978 58.112 56.100 0.058 0.000 0.975 106 R CB -0.492 29.831 30.300 0.037 0.000 0.865 106 R HN 0.553 nan 8.270 nan 0.000 0.447 107 K N -0.677 119.688 120.400 -0.059 0.000 2.286 107 K HA -0.196 4.124 4.320 -0.000 0.000 0.203 107 K C 1.679 178.236 176.600 -0.071 0.000 1.045 107 K CA 1.330 57.544 56.287 -0.123 0.000 0.935 107 K CB -0.288 32.049 32.500 -0.272 0.000 0.737 107 K HN 0.448 nan 8.250 nan 0.000 0.460 108 H N 0.859 119.983 119.070 0.091 0.000 2.363 108 H HA 0.038 4.594 4.556 -0.000 0.000 0.301 108 H C 2.213 177.659 175.328 0.196 0.000 1.074 108 H CA 1.050 57.237 56.048 0.230 0.000 1.354 108 H CB 0.041 29.890 29.762 0.145 0.000 1.397 108 H HN 0.155 nan 8.280 nan 0.000 0.516 109 I N 0.155 120.854 120.570 0.216 0.000 2.202 109 I HA -0.194 3.976 4.170 -0.000 0.000 0.242 109 I C 2.338 178.524 176.117 0.115 0.000 1.091 109 I CA 1.080 62.461 61.300 0.134 0.000 1.368 109 I CB -0.803 37.248 38.000 0.086 0.000 1.058 109 I HN 0.105 nan 8.210 nan 0.000 0.410 110 T N 1.272 115.875 114.554 0.083 0.000 2.737 110 T HA -0.164 4.186 4.350 -0.000 0.000 0.269 110 T C 1.709 176.444 174.700 0.060 0.000 1.040 110 T CA 1.697 63.825 62.100 0.047 0.000 1.142 110 T CB -0.222 68.651 68.868 0.008 0.000 0.861 110 T HN 0.506 nan 8.240 nan 0.000 0.456 111 A N -0.197 122.685 122.820 0.104 0.000 2.259 111 A HA 0.518 4.838 4.320 -0.000 0.000 0.208 111 A C 1.761 179.454 177.584 0.181 0.000 1.201 111 A CA 0.885 52.987 52.037 0.108 0.000 0.824 111 A CB -0.588 18.467 19.000 0.091 0.000 0.838 111 A HN 0.716 nan 8.150 nan 0.000 0.485 112 G N -2.800 106.111 108.800 0.185 0.000 2.192 112 G HA2 0.205 4.165 3.960 -0.000 0.000 0.193 112 G HA3 0.205 4.165 3.960 -0.000 0.000 0.193 112 G C 0.285 175.299 174.900 0.190 0.000 0.999 112 G CA 0.038 45.244 45.100 0.177 0.000 0.659 112 G HN 1.496 nan 8.290 nan 0.000 0.503 113 A N -0.286 122.653 122.820 0.198 0.000 2.299 113 A HA 0.894 5.214 4.320 -0.000 0.000 0.332 113 A C 0.996 178.597 177.584 0.029 0.000 1.131 113 A CA 0.453 52.531 52.037 0.067 0.000 0.844 113 A CB 1.036 19.974 19.000 -0.105 0.000 1.251 113 A HN 0.174 nan 8.150 nan 0.000 0.486 114 K N 0.171 120.562 120.400 -0.015 0.000 1.992 114 K HA 0.054 4.374 4.320 -0.000 0.000 0.210 114 K C 0.055 176.647 176.600 -0.013 0.000 1.036 114 K CA 1.217 57.498 56.287 -0.010 0.000 0.946 114 K CB -0.125 32.362 32.500 -0.022 0.000 0.742 114 K HN 0.593 nan 8.250 nan 0.000 0.442 115 K N 0.136 120.508 120.400 -0.048 0.000 2.281 115 K HA 0.439 4.759 4.320 -0.000 0.000 0.242 115 K C -1.442 175.105 176.600 -0.089 0.000 0.971 115 K CA -0.679 55.583 56.287 -0.041 0.000 0.834 115 K CB 2.618 35.098 32.500 -0.034 0.000 1.181 115 K HN -0.185 nan 8.250 nan 0.000 0.435 116 V N 2.122 122.006 119.914 -0.050 0.000 2.444 116 V HA 0.307 4.427 4.120 -0.000 0.000 0.294 116 V C -0.929 175.141 176.094 -0.039 0.000 1.022 116 V CA -0.924 61.333 62.300 -0.072 0.000 0.850 116 V CB 1.694 33.526 31.823 0.014 0.000 0.992 116 V HN 0.437 nan 8.190 nan 0.000 0.426 117 V N 6.247 126.119 119.914 -0.069 0.000 2.294 117 V HA 0.364 4.484 4.120 -0.000 0.000 0.272 117 V C 0.336 176.439 176.094 0.014 0.000 1.027 117 V CA -0.378 61.903 62.300 -0.031 0.000 0.823 117 V CB 1.100 32.883 31.823 -0.066 0.000 1.030 117 V HN 0.850 nan 8.190 nan 0.000 0.457 118 M N 3.664 123.301 119.600 0.061 0.000 2.238 118 M HA 0.128 4.608 4.480 -0.000 0.000 0.350 118 M C 0.962 177.342 176.300 0.133 0.000 1.321 118 M CA 0.247 55.608 55.300 0.103 0.000 1.097 118 M CB 0.509 33.177 32.600 0.113 0.000 1.713 118 M HN 0.701 nan 8.290 nan 0.000 0.455 119 T N 0.005 114.660 114.554 0.168 0.000 3.341 119 T HA 0.552 4.902 4.350 -0.000 0.000 0.234 119 T C 0.263 175.147 174.700 0.307 0.000 0.890 119 T CA -0.310 61.967 62.100 0.296 0.000 0.952 119 T CB -0.568 68.473 68.868 0.288 0.000 1.146 119 T HN 0.906 nan 8.240 nan 0.000 0.591 120 G N 1.486 110.430 108.800 0.240 0.000 2.523 120 G HA2 0.581 4.541 3.960 -0.000 0.000 0.291 120 G HA3 0.581 4.541 3.960 -0.000 0.000 0.291 120 G C -3.143 171.829 174.900 0.120 0.000 1.450 120 G CA -1.167 44.013 45.100 0.134 0.000 0.790 120 G HN 0.012 nan 8.290 nan 0.000 0.496 121 P HA 0.254 nan 4.420 nan 0.000 0.336 121 P C 0.220 177.544 177.300 0.041 0.000 1.435 121 P CA 0.761 63.893 63.100 0.054 0.000 0.860 121 P CB 1.076 32.792 31.700 0.028 0.000 2.095 122 K N -2.076 118.343 120.400 0.032 0.000 2.562 122 K HA 0.102 4.422 4.320 -0.000 0.000 0.218 122 K C 0.344 176.957 176.600 0.022 0.000 1.374 122 K CA 0.104 56.406 56.287 0.025 0.000 0.996 122 K CB 0.388 32.908 32.500 0.032 0.000 1.127 122 K HN 0.415 nan 8.250 nan 0.000 0.603 123 D N -1.555 118.860 120.400 0.026 0.000 2.887 123 D HA 0.102 4.742 4.640 -0.000 0.000 0.221 123 D C 0.332 176.639 176.300 0.012 0.000 1.276 123 D CA -0.419 53.593 54.000 0.021 0.000 1.078 123 D CB -0.249 40.569 40.800 0.030 0.000 1.217 123 D HN -0.301 nan 8.370 nan 0.000 0.631 124 N N -1.079 117.629 118.700 0.013 0.000 2.383 124 N HA 0.093 4.833 4.740 -0.000 0.000 0.192 124 N C -0.442 175.068 175.510 0.001 0.000 1.141 124 N CA 0.222 53.275 53.050 0.003 0.000 0.851 124 N CB -0.257 38.234 38.487 0.007 0.000 0.976 124 N HN 0.374 nan 8.380 nan 0.000 0.465 125 T N 3.485 118.046 114.554 0.013 0.000 2.905 125 T HA 0.030 4.380 4.350 -0.000 0.000 0.299 125 T C -2.300 172.381 174.700 -0.031 0.000 1.024 125 T CA -0.679 61.433 62.100 0.019 0.000 1.151 125 T CB 0.656 69.549 68.868 0.042 0.000 0.987 125 T HN 0.176 nan 8.240 nan 0.000 0.535 126 P HA 0.129 nan 4.420 nan 0.000 0.269 126 P C -0.649 176.423 177.300 -0.379 0.000 1.209 126 P CA -0.100 62.847 63.100 -0.255 0.000 0.776 126 P CB 0.548 32.092 31.700 -0.259 0.000 0.876 127 M N 2.622 121.927 119.600 -0.492 0.000 2.294 127 M HA 0.406 4.886 4.480 -0.000 0.000 0.335 127 M C -0.846 175.110 176.300 -0.573 0.000 1.079 127 M CA -0.456 54.637 55.300 -0.345 0.000 0.982 127 M CB 1.001 33.514 32.600 -0.145 0.000 1.651 127 M HN 0.181 nan 8.290 nan 0.000 0.437 128 F N 2.401 122.387 119.950 0.058 0.000 2.477 128 F HA 0.560 5.087 4.527 -0.000 0.000 0.335 128 F C -0.411 175.543 175.800 0.256 0.000 1.130 128 F CA -0.900 57.158 58.000 0.097 0.000 0.948 128 F CB 1.575 40.506 39.000 -0.115 0.000 1.154 128 F HN 0.115 nan 8.300 nan 0.000 0.439 129 V N 4.130 124.310 119.914 0.444 0.000 2.409 129 V HA 0.291 4.411 4.120 -0.000 0.000 0.291 129 V C 0.133 176.267 176.094 0.067 0.000 1.020 129 V CA -1.318 61.147 62.300 0.275 0.000 0.848 129 V CB 1.700 33.587 31.823 0.106 0.000 0.990 129 V HN 0.527 nan 8.190 nan 0.000 0.430 130 K N 2.767 122.892 120.400 -0.457 0.000 2.511 130 K HA 0.183 4.503 4.320 -0.000 0.000 0.280 130 K C 1.264 177.578 176.600 -0.477 0.000 1.008 130 K CA 1.283 56.880 56.287 -1.149 0.000 1.050 130 K CB 0.423 32.255 32.500 -1.113 0.000 0.889 130 K HN 1.202 nan 8.250 nan 0.000 0.484 131 G N 2.211 110.777 108.800 -0.390 0.000 2.176 131 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.253 131 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.253 131 G C 0.566 175.409 174.900 -0.095 0.000 0.979 131 G CA 0.602 45.587 45.100 -0.192 0.000 0.641 131 G HN 0.725 nan 8.290 nan 0.000 0.530 132 A N -0.004 122.785 122.820 -0.052 0.000 1.964 132 A HA 0.551 4.871 4.320 -0.000 0.000 0.198 132 A C 1.229 178.865 177.584 0.085 0.000 1.599 132 A CA 1.560 53.607 52.037 0.017 0.000 0.968 132 A CB 0.268 19.285 19.000 0.028 0.000 1.029 132 A HN 1.367 nan 8.150 nan 0.000 0.508 133 N N -1.552 117.259 118.700 0.184 0.000 2.423 133 N HA 0.088 4.828 4.740 -0.000 0.000 0.262 133 N C -0.164 175.607 175.510 0.435 0.000 1.467 133 N CA -0.237 52.976 53.050 0.271 0.000 0.847 133 N CB -0.872 37.770 38.487 0.258 0.000 1.394 133 N HN 0.025 nan 8.380 nan 0.000 0.495 134 F N 2.665 122.640 119.950 0.042 0.000 2.171 134 F HA -0.089 4.438 4.527 -0.000 0.000 0.300 134 F C 1.907 177.748 175.800 0.068 0.000 1.090 134 F CA 1.503 59.438 58.000 -0.109 0.000 1.293 134 F CB -0.249 38.443 39.000 -0.513 0.000 1.013 134 F HN 0.204 nan 8.300 nan 0.000 0.486 135 D N -0.217 120.337 120.400 0.257 0.000 2.354 135 D HA -0.192 4.448 4.640 -0.000 0.000 0.216 135 D C 1.206 177.613 176.300 0.178 0.000 0.970 135 D CA 0.836 54.960 54.000 0.207 0.000 0.905 135 D CB -0.539 40.342 40.800 0.136 0.000 0.903 135 D HN 0.274 nan 8.370 nan 0.000 0.508 136 K N -0.151 120.385 120.400 0.227 0.000 2.417 136 K HA -0.028 4.292 4.320 -0.000 0.000 0.196 136 K C 0.197 176.926 176.600 0.216 0.000 1.023 136 K CA -0.558 55.873 56.287 0.240 0.000 1.122 136 K CB -0.172 32.527 32.500 0.333 0.000 0.850 136 K HN 0.214 nan 8.250 nan 0.000 0.521 137 Y N 2.431 122.599 120.300 -0.220 0.000 2.650 137 Y HA 0.114 4.664 4.550 -0.000 0.000 0.331 137 Y C 0.192 175.951 175.900 -0.236 0.000 1.165 137 Y CA -1.069 56.662 58.100 -0.614 0.000 1.473 137 Y CB 0.085 38.073 38.460 -0.788 0.000 1.224 137 Y HN 0.107 nan 8.280 nan 0.000 0.533 141 Q N 1.225 120.953 119.800 -0.120 0.000 2.369 141 Q HA 0.289 4.629 4.340 -0.000 0.000 0.295 141 Q C 1.130 177.270 176.000 0.233 0.000 1.075 141 Q CA 1.126 57.026 55.803 0.162 0.000 0.941 141 Q CB 0.927 29.848 28.738 0.306 0.000 1.260 141 Q HN 0.427 nan 8.270 nan 0.000 0.417 142 D N 0.594 121.074 120.400 0.135 0.000 2.367 142 D HA 0.045 4.685 4.640 -0.000 0.000 0.207 142 D C -0.101 176.250 176.300 0.085 0.000 1.034 142 D CA 0.410 54.469 54.000 0.099 0.000 0.861 142 D CB 0.360 41.196 40.800 0.060 0.000 0.943 142 D HN 0.372 nan 8.370 nan 0.000 0.515 143 I N 1.616 122.251 120.570 0.109 0.000 2.439 143 I HA 0.290 4.460 4.170 -0.000 0.000 0.283 143 I C -0.741 175.451 176.117 0.125 0.000 1.023 143 I CA -1.093 60.265 61.300 0.097 0.000 1.100 143 I CB 2.128 40.184 38.000 0.094 0.000 1.238 143 I HN -0.159 nan 8.210 nan 0.000 0.445 144 V N 2.123 122.102 119.914 0.108 0.000 3.102 144 V HA 0.747 4.867 4.120 -0.000 0.000 0.312 144 V C -0.366 175.783 176.094 0.092 0.000 1.135 144 V CA -0.682 61.703 62.300 0.142 0.000 1.022 144 V CB 1.871 33.826 31.823 0.220 0.000 1.056 144 V HN 0.643 nan 8.190 nan 0.000 0.436 145 S N 0.843 116.589 115.700 0.076 0.000 2.537 145 S HA 0.446 4.915 4.470 -0.000 0.000 0.301 145 S C 0.150 174.800 174.600 0.084 0.000 1.092 145 S CA -0.525 57.717 58.200 0.071 0.000 1.048 145 S CB 1.525 64.753 63.200 0.046 0.000 1.053 145 S HN 1.015 nan 8.310 nan 0.000 0.501 146 N N 2.145 120.911 118.700 0.110 0.000 2.238 146 N HA 0.306 5.046 4.740 -0.000 0.000 0.222 146 N C 0.512 176.132 175.510 0.184 0.000 1.133 146 N CA 0.516 53.627 53.050 0.102 0.000 0.854 146 N CB 0.117 38.577 38.487 -0.044 0.000 1.041 146 N HN 0.958 nan 8.380 nan 0.000 0.510 147 A N 0.480 123.411 122.820 0.185 0.000 6.226 147 A HA -0.225 4.095 4.320 -0.000 0.000 0.254 147 A C 0.133 177.918 177.584 0.335 0.000 2.160 147 A CA 0.691 52.840 52.037 0.188 0.000 0.705 147 A CB -1.839 17.243 19.000 0.138 0.000 1.036 147 A HN 0.609 nan 8.150 nan 0.000 0.366 148 S N -1.450 114.369 115.700 0.199 0.000 2.718 148 S HA 0.525 4.995 4.470 -0.000 0.000 0.300 148 S C 1.514 176.182 174.600 0.113 0.000 1.117 148 S CA 0.128 58.349 58.200 0.035 0.000 1.002 148 S CB 0.879 64.056 63.200 -0.038 0.000 1.092 148 S HN 2.411 nan 8.310 nan 0.000 0.542 149 C N 0.277 119.527 119.300 -0.084 0.000 2.385 149 C HA -0.118 4.342 4.460 -0.000 0.000 0.275 149 C C 2.535 177.559 174.990 0.057 0.000 1.207 149 C CA 1.582 60.714 59.018 0.191 0.000 1.760 149 C CB -2.410 25.497 27.740 0.277 0.000 2.051 149 C HN 0.907 nan 8.230 nan 0.000 0.467 150 T N 1.030 115.620 114.554 0.059 0.000 2.720 150 T HA -0.141 4.209 4.350 -0.000 0.000 0.268 150 T C 1.840 176.428 174.700 -0.186 0.000 1.037 150 T CA 2.451 64.469 62.100 -0.138 0.000 1.144 150 T CB -0.686 68.227 68.868 0.075 0.000 0.864 150 T HN 0.744 nan 8.240 nan 0.000 0.444 151 T N 2.120 116.640 114.554 -0.057 0.000 2.867 151 T HA -0.035 4.315 4.350 -0.000 0.000 0.268 151 T C 1.896 176.568 174.700 -0.047 0.000 1.057 151 T CA 0.646 62.724 62.100 -0.037 0.000 1.136 151 T CB -0.256 68.620 68.868 0.014 0.000 0.874 151 T HN 0.398 nan 8.240 nan 0.000 0.466 152 N N 0.291 118.978 118.700 -0.021 0.000 2.453 152 N HA -0.063 4.677 4.740 -0.000 0.000 0.183 152 N C 1.991 177.435 175.510 -0.111 0.000 1.041 152 N CA 0.632 53.671 53.050 -0.018 0.000 0.900 152 N CB -0.110 38.428 38.487 0.083 0.000 0.961 152 N HN 0.402 nan 8.380 nan 0.000 0.443 153 C N -0.066 119.075 119.300 -0.264 0.000 2.541 153 C HA 0.155 4.615 4.460 -0.000 0.000 0.284 153 C C 2.567 177.442 174.990 -0.192 0.000 1.341 153 C CA -0.105 58.712 59.018 -0.335 0.000 1.732 153 C CB -0.957 26.247 27.740 -0.893 0.000 2.126 153 C HN 0.352 nan 8.230 nan 0.000 0.505 154 L N 2.180 123.295 121.223 -0.180 0.000 2.131 154 L HA 0.262 4.602 4.340 -0.000 0.000 0.206 154 L C 2.571 179.413 176.870 -0.048 0.000 1.087 154 L CA 2.373 57.160 54.840 -0.089 0.000 0.767 154 L CB -0.946 41.067 42.059 -0.077 0.000 0.917 154 L HN 0.353 nan 8.230 nan 0.000 0.441 155 A N 0.625 123.416 122.820 -0.048 0.000 1.859 155 A HA -0.132 4.188 4.320 -0.000 0.000 0.217 155 A C 0.162 177.731 177.584 -0.026 0.000 1.198 155 A CA 2.194 54.216 52.037 -0.026 0.000 0.629 155 A CB -2.197 16.793 19.000 -0.016 0.000 0.830 155 A HN 0.456 nan 8.150 nan 0.000 0.446 156 P HA -0.147 nan 4.420 nan 0.000 0.215 156 P C 1.704 178.990 177.300 -0.023 0.000 1.157 156 P CA 1.034 64.111 63.100 -0.039 0.000 0.868 156 P CB -0.123 31.548 31.700 -0.047 0.000 0.788 157 L N -0.157 121.063 121.223 -0.005 0.000 2.017 157 L HA -0.095 4.245 4.340 -0.000 0.000 0.208 157 L C 2.284 179.164 176.870 0.016 0.000 1.073 157 L CA 2.154 57.007 54.840 0.021 0.000 0.745 157 L CB -1.625 40.474 42.059 0.066 0.000 0.894 157 L HN -0.110 nan 8.230 nan 0.000 0.432 158 A N -0.689 122.138 122.820 0.012 0.000 1.940 158 A HA -0.290 4.030 4.320 -0.000 0.000 0.219 158 A C 2.442 180.029 177.584 0.004 0.000 1.176 158 A CA 2.074 54.121 52.037 0.016 0.000 0.631 158 A CB -0.629 18.377 19.000 0.010 0.000 0.814 158 A HN 0.535 nan 8.150 nan 0.000 0.446 159 K N -0.391 120.001 120.400 -0.012 0.000 2.025 159 K HA -0.079 4.241 4.320 -0.000 0.000 0.207 159 K C 1.832 178.402 176.600 -0.050 0.000 1.049 159 K CA 1.559 57.831 56.287 -0.026 0.000 0.933 159 K CB -0.318 32.164 32.500 -0.029 0.000 0.714 159 K HN 0.198 nan 8.250 nan 0.000 0.438 160 V N 1.869 121.748 119.914 -0.059 0.000 2.233 160 V HA -0.312 3.808 4.120 -0.000 0.000 0.247 160 V C 2.388 178.411 176.094 -0.119 0.000 1.050 160 V CA 1.733 63.973 62.300 -0.101 0.000 1.010 160 V CB -0.458 31.306 31.823 -0.099 0.000 0.637 160 V HN 0.347 nan 8.190 nan 0.000 0.444 161 I N 0.801 121.356 120.570 -0.025 0.000 2.163 161 I HA -0.252 3.918 4.170 -0.000 0.000 0.243 161 I C 2.357 178.505 176.117 0.052 0.000 1.085 161 I CA 2.242 63.595 61.300 0.088 0.000 1.347 161 I CB -1.803 36.286 38.000 0.148 0.000 1.044 161 I HN 0.479 nan 8.210 nan 0.000 0.408 162 N N 1.039 119.749 118.700 0.016 0.000 2.142 162 N HA -0.185 4.555 4.740 -0.000 0.000 0.186 162 N C 1.454 176.933 175.510 -0.051 0.000 1.023 162 N CA 1.526 54.582 53.050 0.010 0.000 0.852 162 N CB -0.070 38.423 38.487 0.010 0.000 0.998 162 N HN 0.190 nan 8.380 nan 0.000 0.424 163 D N -0.356 119.985 120.400 -0.098 0.000 2.178 163 D HA -0.069 4.571 4.640 -0.000 0.000 0.202 163 D C 1.340 177.501 176.300 -0.232 0.000 0.974 163 D CA 0.721 54.643 54.000 -0.131 0.000 0.841 163 D CB -0.233 40.494 40.800 -0.121 0.000 0.953 163 D HN 0.400 nan 8.370 nan 0.000 0.478 164 N N -0.810 117.635 118.700 -0.426 0.000 2.336 164 N HA -0.015 4.725 4.740 -0.000 0.000 0.177 164 N C 0.848 175.869 175.510 -0.815 0.000 1.018 164 N CA 0.664 53.242 53.050 -0.786 0.000 0.878 164 N CB 0.280 37.961 38.487 -1.343 0.000 0.997 164 N HN 0.206 nan 8.380 nan 0.000 0.433 165 F N -0.526 119.415 119.950 -0.016 0.000 2.831 165 F HA 0.393 4.920 4.527 -0.000 0.000 0.334 165 F C 0.890 176.694 175.800 0.006 0.000 1.071 165 F CA -0.270 57.728 58.000 -0.003 0.000 1.172 165 F CB 0.248 39.249 39.000 0.002 0.000 1.054 165 F HN -0.165 nan 8.300 nan 0.000 0.572 166 G N 2.352 111.225 108.800 0.122 0.000 3.399 166 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.685 166 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.685 166 G C -0.760 174.207 174.900 0.112 0.000 0.952 166 G CA -0.882 44.271 45.100 0.089 0.000 0.793 166 G HN 0.236 nan 8.290 nan 0.000 0.492 167 I N 3.441 124.062 120.570 0.085 0.000 2.301 167 I HA 0.249 4.419 4.170 -0.000 0.000 0.292 167 I C 1.754 177.911 176.117 0.067 0.000 1.046 167 I CA -0.717 60.634 61.300 0.085 0.000 1.282 167 I CB 0.901 38.945 38.000 0.073 0.000 1.409 167 I HN 0.549 nan 8.210 nan 0.000 0.484 168 I N 5.369 125.982 120.570 0.072 0.000 2.193 168 I HA -0.103 4.067 4.170 -0.000 0.000 0.240 168 I C 0.780 176.928 176.117 0.052 0.000 1.084 168 I CA 1.122 62.456 61.300 0.055 0.000 1.365 168 I CB 0.091 38.123 38.000 0.053 0.000 1.064 168 I HN 0.632 nan 8.210 nan 0.000 0.410 169 E N -0.129 120.111 120.200 0.068 0.000 2.392 169 E HA 0.622 4.972 4.350 -0.000 0.000 0.279 169 E C -0.907 175.744 176.600 0.085 0.000 0.964 169 E CA -1.012 55.426 56.400 0.065 0.000 0.777 169 E CB 2.098 31.831 29.700 0.057 0.000 1.249 169 E HN 0.045 nan 8.360 nan 0.000 0.449 170 G N 1.378 110.220 108.800 0.069 0.000 2.733 170 G HA2 0.557 4.517 3.960 -0.000 0.000 0.297 170 G HA3 0.557 4.517 3.960 -0.000 0.000 0.297 170 G C -1.578 173.352 174.900 0.050 0.000 1.422 170 G CA -0.799 44.342 45.100 0.069 0.000 0.942 170 G HN 0.352 nan 8.290 nan 0.000 0.510 171 L N 1.363 122.616 121.223 0.049 0.000 2.385 171 L HA 0.734 5.074 4.340 -0.000 0.000 0.273 171 L C -0.022 176.857 176.870 0.016 0.000 0.990 171 L CA -0.907 53.952 54.840 0.031 0.000 0.821 171 L CB 2.266 44.350 42.059 0.043 0.000 1.279 171 L HN 0.800 nan 8.230 nan 0.000 0.412 172 M N 1.082 120.684 119.600 0.003 0.000 2.662 172 M HA 0.799 5.279 4.480 -0.000 0.000 0.310 172 M C -0.855 175.440 176.300 -0.008 0.000 1.204 172 M CA -0.111 55.188 55.300 -0.002 0.000 0.891 172 M CB 2.314 34.911 32.600 -0.003 0.000 1.732 172 M HN 0.245 nan 8.290 nan 0.000 0.467 173 T N 0.727 115.284 114.554 0.005 0.000 2.886 173 T HA 0.629 4.979 4.350 -0.000 0.000 0.292 173 T C -1.305 173.423 174.700 0.047 0.000 1.012 173 T CA -0.608 61.502 62.100 0.016 0.000 0.982 173 T CB 1.791 70.706 68.868 0.078 0.000 1.018 173 T HN 0.839 nan 8.240 nan 0.000 0.451 174 T N 2.183 116.780 114.554 0.071 0.000 2.809 174 T HA 0.499 4.849 4.350 -0.000 0.000 0.284 174 T C -0.587 174.213 174.700 0.166 0.000 0.992 174 T CA -0.505 61.673 62.100 0.131 0.000 0.957 174 T CB 0.469 69.467 68.868 0.216 0.000 0.942 174 T HN 0.318 nan 8.240 nan 0.000 0.439 175 V N 7.557 127.543 119.914 0.121 0.000 2.338 175 V HA 0.265 4.385 4.120 -0.000 0.000 0.255 175 V C 0.559 176.705 176.094 0.088 0.000 1.082 175 V CA -0.669 61.711 62.300 0.133 0.000 0.951 175 V CB -0.354 31.496 31.823 0.045 0.000 1.102 175 V HN 0.807 nan 8.190 nan 0.000 0.489 176 H N 3.633 122.738 119.070 0.057 0.000 2.502 176 H HA 0.611 5.167 4.556 -0.000 0.000 0.327 176 H C 0.236 175.573 175.328 0.014 0.000 1.099 176 H CA -0.077 55.981 56.048 0.018 0.000 1.323 176 H CB 1.932 31.720 29.762 0.043 0.000 1.450 176 H HN 0.677 nan 8.280 nan 0.000 0.502 177 A N 3.802 126.537 122.820 -0.141 0.000 2.366 177 A HA 0.189 4.509 4.320 -0.000 0.000 0.249 177 A C 0.437 178.114 177.584 0.155 0.000 1.084 177 A CA -0.305 51.724 52.037 -0.012 0.000 0.794 177 A CB 0.009 18.943 19.000 -0.110 0.000 1.034 177 A HN 0.788 nan 8.150 nan 0.000 0.491 178 T N 1.711 116.322 114.554 0.094 0.000 2.937 178 T HA 0.407 4.757 4.350 -0.000 0.000 0.316 178 T C 0.718 175.477 174.700 0.097 0.000 1.079 178 T CA 0.955 63.111 62.100 0.092 0.000 1.131 178 T CB 0.039 68.938 68.868 0.051 0.000 1.000 178 T HN 0.950 nan 8.240 nan 0.000 0.549 179 T N -1.207 113.397 114.554 0.082 0.000 2.907 179 T HA 0.662 5.012 4.350 -0.000 0.000 0.290 179 T C 1.339 176.063 174.700 0.039 0.000 1.066 179 T CA -0.552 61.587 62.100 0.066 0.000 1.012 179 T CB 1.558 70.460 68.868 0.056 0.000 1.184 179 T HN 0.457 nan 8.240 nan 0.000 0.522 180 A N 0.178 123.017 122.820 0.031 0.000 2.225 180 A HA 0.070 4.390 4.320 -0.000 0.000 0.215 180 A C 2.090 179.687 177.584 0.022 0.000 1.164 180 A CA 1.493 53.545 52.037 0.026 0.000 0.710 180 A CB -1.330 17.684 19.000 0.022 0.000 0.780 180 A HN 0.845 nan 8.150 nan 0.000 0.473 181 T N -0.301 114.264 114.554 0.017 0.000 3.067 181 T HA 0.047 4.397 4.350 -0.000 0.000 0.261 181 T C 1.065 175.776 174.700 0.018 0.000 1.110 181 T CA 0.540 62.648 62.100 0.013 0.000 1.113 181 T CB -0.068 68.800 68.868 -0.000 0.000 0.917 181 T HN 0.657 nan 8.240 nan 0.000 0.499 182 Q N 0.663 120.476 119.800 0.021 0.000 2.222 182 Q HA 0.359 4.699 4.340 -0.000 0.000 0.211 182 Q C -0.254 175.758 176.000 0.021 0.000 1.013 182 Q CA -0.503 55.313 55.803 0.023 0.000 0.993 182 Q CB 0.736 29.491 28.738 0.028 0.000 1.151 182 Q HN 0.039 nan 8.270 nan 0.000 0.544 183 K N 0.488 120.899 120.400 0.017 0.000 2.259 183 K HA 0.213 4.533 4.320 -0.000 0.000 0.252 183 K C 0.718 177.326 176.600 0.012 0.000 0.936 183 K CA -0.209 56.085 56.287 0.013 0.000 0.810 183 K CB 1.714 34.216 32.500 0.003 0.000 1.143 183 K HN 0.789 nan 8.250 nan 0.000 0.427 184 T N -2.093 112.468 114.554 0.012 0.000 2.746 184 T HA -0.065 4.284 4.350 -0.000 0.000 0.267 184 T C 1.221 175.924 174.700 0.005 0.000 1.039 184 T CA 0.916 63.022 62.100 0.010 0.000 1.142 184 T CB -0.364 68.510 68.868 0.011 0.000 0.866 184 T HN 0.456 nan 8.240 nan 0.000 0.444 185 V N -1.709 118.206 119.914 0.001 0.000 3.040 185 V HA 0.551 4.671 4.120 -0.000 0.000 0.312 185 V C -1.356 174.730 176.094 -0.012 0.000 1.115 185 V CA -1.671 60.626 62.300 -0.005 0.000 0.998 185 V CB 1.592 33.411 31.823 -0.007 0.000 1.042 185 V HN -0.062 nan 8.190 nan 0.000 0.433 186 D N 2.487 122.876 120.400 -0.019 0.000 2.899 186 D HA 0.379 5.019 4.640 -0.000 0.000 0.254 186 D C 0.534 176.807 176.300 -0.045 0.000 1.320 186 D CA 1.732 55.712 54.000 -0.033 0.000 0.929 186 D CB 0.217 40.993 40.800 -0.040 0.000 1.148 186 D HN 1.071 nan 8.370 nan 0.000 0.571 187 G N 2.099 110.871 108.800 -0.047 0.000 3.175 187 G HA2 0.673 4.633 3.960 -0.000 0.000 0.255 187 G HA3 0.673 4.633 3.960 -0.000 0.000 0.255 187 G C -2.673 172.170 174.900 -0.094 0.000 1.352 187 G CA -1.025 44.042 45.100 -0.055 0.000 1.037 187 G HN 0.221 nan 8.290 nan 0.000 0.556 188 P HA 0.412 nan 4.420 nan 0.000 0.287 188 P C -0.853 176.351 177.300 -0.159 0.000 1.281 188 P CA -0.250 62.734 63.100 -0.193 0.000 0.781 188 P CB 1.779 33.398 31.700 -0.134 0.000 0.903 189 S N 1.733 117.294 115.700 -0.232 0.000 2.564 189 S HA 0.137 4.607 4.470 -0.000 0.000 0.141 189 S C 1.046 175.676 174.600 0.050 0.000 1.474 189 S CA -0.469 57.706 58.200 -0.041 0.000 1.236 189 S CB -0.546 62.672 63.200 0.031 0.000 1.481 189 S HN 0.394 nan 8.310 nan 0.000 0.397 190 H N 1.616 120.787 119.070 0.168 0.000 2.394 190 H HA -0.068 4.488 4.556 -0.000 0.000 0.297 190 H C 1.338 176.811 175.328 0.242 0.000 1.113 190 H CA 1.252 57.450 56.048 0.250 0.000 1.277 190 H CB 0.235 30.086 29.762 0.148 0.000 1.370 190 H HN 0.462 nan 8.280 nan 0.000 0.506 191 K N 0.146 120.698 120.400 0.253 0.000 2.393 191 K HA -0.008 4.312 4.320 -0.000 0.000 0.193 191 K C -0.070 176.568 176.600 0.063 0.000 1.026 191 K CA 0.185 56.543 56.287 0.119 0.000 1.064 191 K CB 0.671 33.221 32.500 0.083 0.000 0.833 191 K HN 0.072 nan 8.250 nan 0.000 0.521 192 D N -0.968 119.512 120.400 0.134 0.000 2.351 192 D HA 0.033 4.673 4.640 -0.000 0.000 0.235 192 D C 0.061 176.508 176.300 0.245 0.000 1.331 192 D CA -0.467 53.595 54.000 0.104 0.000 0.959 192 D CB 0.133 40.967 40.800 0.057 0.000 1.432 192 D HN -0.166 nan 8.370 nan 0.000 0.544 193 W N 2.853 124.138 121.300 -0.024 0.000 2.335 193 W HA -0.037 4.623 4.660 -0.000 0.000 0.311 193 W C 2.067 178.570 176.519 -0.026 0.000 1.213 193 W CA 0.649 57.974 57.345 -0.034 0.000 1.274 193 W CB -0.558 28.887 29.460 -0.025 0.000 1.148 193 W HN 0.431 nan 8.180 nan 0.000 0.498 194 R N -0.599 120.036 120.500 0.226 0.000 2.081 194 R HA -0.097 4.243 4.340 -0.000 0.000 0.235 194 R C 2.435 178.787 176.300 0.086 0.000 1.131 194 R CA 1.522 57.699 56.100 0.127 0.000 0.960 194 R CB -1.420 28.936 30.300 0.095 0.000 0.856 194 R HN 0.244 nan 8.270 nan 0.000 0.436 195 G N 0.374 109.221 108.800 0.079 0.000 2.516 195 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.221 195 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.221 195 G C 1.309 176.232 174.900 0.039 0.000 1.107 195 G CA 0.890 46.021 45.100 0.051 0.000 0.747 195 G HN 0.483 nan 8.290 nan 0.000 0.567 196 G N -0.186 108.636 108.800 0.036 0.000 2.777 196 G HA2 0.075 4.035 3.960 -0.000 0.000 0.211 196 G HA3 0.075 4.035 3.960 -0.000 0.000 0.211 196 G C 0.957 175.852 174.900 -0.009 0.000 1.149 196 G CA -0.510 44.590 45.100 -0.001 0.000 0.785 196 G HN 0.193 nan 8.290 nan 0.000 0.536 197 R N 0.822 121.325 120.500 0.006 0.000 2.694 197 R HA 0.188 4.528 4.340 -0.000 0.000 0.268 197 R C 0.894 177.199 176.300 0.008 0.000 1.061 197 R CA -0.267 55.834 56.100 0.002 0.000 1.133 197 R CB -0.227 30.082 30.300 0.016 0.000 1.020 197 R HN 0.086 nan 8.270 nan 0.000 0.475 198 G N 0.886 109.687 108.800 0.002 0.000 2.101 198 G HA2 0.068 4.028 3.960 -0.000 0.000 0.262 198 G HA3 0.068 4.028 3.960 -0.000 0.000 0.262 198 G C 1.136 176.045 174.900 0.015 0.000 1.041 198 G CA 0.393 45.497 45.100 0.006 0.000 1.002 198 G HN 0.705 nan 8.290 nan 0.000 0.403 199 A N 2.870 125.701 122.820 0.018 0.000 1.908 199 A HA -0.094 4.226 4.320 -0.000 0.000 0.218 199 A C 2.722 180.320 177.584 0.024 0.000 1.181 199 A CA 2.362 54.415 52.037 0.026 0.000 0.627 199 A CB -0.481 18.536 19.000 0.028 0.000 0.818 199 A HN 1.381 nan 8.150 nan 0.000 0.445 200 S N -0.755 114.955 115.700 0.017 0.000 2.489 200 S HA -0.105 4.365 4.470 -0.000 0.000 0.228 200 S C 1.585 176.191 174.600 0.010 0.000 0.995 200 S CA 1.066 59.273 58.200 0.013 0.000 0.934 200 S CB -0.299 62.906 63.200 0.008 0.000 0.771 200 S HN 0.708 nan 8.310 nan 0.000 0.522 201 Q N 0.853 120.659 119.800 0.010 0.000 2.384 201 Q HA 0.324 4.664 4.340 -0.000 0.000 0.207 201 Q C -0.002 176.004 176.000 0.009 0.000 0.904 201 Q CA 0.166 55.973 55.803 0.007 0.000 0.933 201 Q CB 0.192 28.933 28.738 0.004 0.000 1.077 201 Q HN 0.590 nan 8.270 nan 0.000 0.522 202 N N 0.367 119.077 118.700 0.017 0.000 2.469 202 N HA 0.446 5.186 4.740 -0.000 0.000 0.286 202 N C -1.073 174.456 175.510 0.032 0.000 1.275 202 N CA -0.654 52.410 53.050 0.023 0.000 0.790 202 N CB 1.936 40.444 38.487 0.034 0.000 1.446 202 N HN -0.071 nan 8.380 nan 0.000 0.501 203 I N 1.817 122.408 120.570 0.034 0.000 2.330 203 I HA 0.347 4.517 4.170 -0.000 0.000 0.286 203 I C -0.308 175.881 176.117 0.120 0.000 1.025 203 I CA -0.372 60.956 61.300 0.047 0.000 1.197 203 I CB 0.721 38.694 38.000 -0.045 0.000 1.358 203 I HN 0.252 nan 8.210 nan 0.000 0.467 204 I N 8.813 129.476 120.570 0.156 0.000 2.306 204 I HA 0.289 4.459 4.170 -0.000 0.000 0.288 204 I C -2.238 173.998 176.117 0.198 0.000 1.036 204 I CA -2.012 59.380 61.300 0.153 0.000 1.221 204 I CB 0.932 38.990 38.000 0.096 0.000 1.385 204 I HN 0.201 nan 8.210 nan 0.000 0.472 205 P HA 0.073 nan 4.420 nan 0.000 0.267 205 P C -0.422 176.855 177.300 -0.037 0.000 1.209 205 P CA 0.298 63.422 63.100 0.041 0.000 0.763 205 P CB 0.882 32.611 31.700 0.050 0.000 0.816 206 S N 1.573 117.200 115.700 -0.120 0.000 2.704 206 S HA 0.693 5.163 4.470 -0.000 0.000 0.296 206 S C -0.542 173.982 174.600 -0.127 0.000 1.138 206 S CA -0.515 57.632 58.200 -0.088 0.000 0.875 206 S CB 1.074 64.240 63.200 -0.056 0.000 1.151 206 S HN 0.419 nan 8.310 nan 0.000 0.500 207 S N 0.508 116.151 115.700 -0.096 0.000 2.722 207 S HA 0.837 5.307 4.470 -0.000 0.000 0.292 207 S C -0.557 173.990 174.600 -0.088 0.000 1.135 207 S CA -0.229 57.914 58.200 -0.094 0.000 1.003 207 S CB 1.635 64.790 63.200 -0.075 0.000 1.067 207 S HN 0.811 nan 8.310 nan 0.000 0.546 208 T N -0.227 114.282 114.554 -0.075 0.000 3.047 208 T HA 0.542 4.892 4.350 -0.000 0.000 0.340 208 T C 0.452 175.123 174.700 -0.048 0.000 1.421 208 T CA -0.026 62.035 62.100 -0.064 0.000 1.090 208 T CB 0.906 69.740 68.868 -0.056 0.000 1.292 208 T HN 0.965 nan 8.240 nan 0.000 0.480 209 G N 1.228 110.005 108.800 -0.039 0.000 3.088 209 G HA2 0.419 4.379 3.960 -0.000 0.000 0.217 209 G HA3 0.419 4.379 3.960 -0.000 0.000 0.217 209 G C 1.579 176.465 174.900 -0.022 0.000 1.159 209 G CA 0.839 45.922 45.100 -0.029 0.000 0.760 209 G HN 1.010 nan 8.290 nan 0.000 0.550 210 A N 1.926 124.733 122.820 -0.022 0.000 1.873 210 A HA -0.048 4.272 4.320 -0.000 0.000 0.219 210 A C 2.844 180.417 177.584 -0.017 0.000 1.269 210 A CA 2.992 55.019 52.037 -0.018 0.000 0.671 210 A CB -1.244 17.744 19.000 -0.019 0.000 0.842 210 A HN 1.012 nan 8.150 nan 0.000 0.460 211 A N -0.762 122.047 122.820 -0.018 0.000 1.881 211 A HA -0.309 4.011 4.320 -0.000 0.000 0.219 211 A C 2.132 179.709 177.584 -0.011 0.000 1.215 211 A CA 2.631 54.660 52.037 -0.013 0.000 0.648 211 A CB -0.686 18.306 19.000 -0.013 0.000 0.832 211 A HN 0.593 nan 8.150 nan 0.000 0.455 212 K N -0.638 119.754 120.400 -0.013 0.000 2.057 212 K HA 0.003 4.323 4.320 -0.000 0.000 0.207 212 K C 2.243 178.837 176.600 -0.011 0.000 1.049 212 K CA 1.163 57.444 56.287 -0.011 0.000 0.931 212 K CB -0.379 32.112 32.500 -0.014 0.000 0.714 212 K HN 0.475 nan 8.250 nan 0.000 0.440 213 A N 0.694 123.506 122.820 -0.013 0.000 2.032 213 A HA -0.156 4.164 4.320 -0.000 0.000 0.221 213 A C 2.243 179.820 177.584 -0.011 0.000 1.165 213 A CA 1.558 53.588 52.037 -0.012 0.000 0.645 213 A CB -0.658 18.338 19.000 -0.008 0.000 0.807 213 A HN 0.104 nan 8.150 nan 0.000 0.453 214 V N -0.395 119.514 119.914 -0.008 0.000 2.515 214 V HA -0.131 3.989 4.120 -0.000 0.000 0.250 214 V C 2.652 178.745 176.094 -0.003 0.000 1.058 214 V CA 1.668 63.965 62.300 -0.005 0.000 1.064 214 V CB -1.107 30.713 31.823 -0.006 0.000 0.675 214 V HN 0.625 nan 8.190 nan 0.000 0.461 215 G N -0.419 108.379 108.800 -0.004 0.000 2.559 215 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.216 215 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.216 215 G C 1.596 176.493 174.900 -0.006 0.000 1.126 215 G CA 0.329 45.428 45.100 -0.002 0.000 0.778 215 G HN 0.474 nan 8.290 nan 0.000 0.543 216 K N 0.117 120.509 120.400 -0.012 0.000 2.202 216 K HA 0.083 4.403 4.320 -0.000 0.000 0.201 216 K C 2.608 179.192 176.600 -0.027 0.000 1.051 216 K CA 1.040 57.313 56.287 -0.023 0.000 0.977 216 K CB -0.023 32.457 32.500 -0.034 0.000 0.792 216 K HN 0.333 nan 8.250 nan 0.000 0.469 217 V N -0.890 119.013 119.914 -0.020 0.000 2.649 217 V HA 0.093 4.213 4.120 -0.000 0.000 0.248 217 V C 1.033 177.140 176.094 0.022 0.000 1.054 217 V CA 0.847 63.144 62.300 -0.005 0.000 1.073 217 V CB -0.299 31.531 31.823 0.011 0.000 0.699 217 V HN 0.074 nan 8.190 nan 0.000 0.463 218 L N 1.888 123.119 121.223 0.014 0.000 2.556 218 L HA 0.416 4.756 4.340 -0.000 0.000 0.243 218 L C -1.547 175.330 176.870 0.012 0.000 1.331 218 L CA -1.498 53.353 54.840 0.018 0.000 0.927 218 L CB 1.560 43.627 42.059 0.013 0.000 1.219 218 L HN 0.082 nan 8.230 nan 0.000 0.490 219 P HA -0.263 nan 4.420 nan 0.000 0.218 219 P C 1.159 178.464 177.300 0.009 0.000 1.150 219 P CA 1.434 64.539 63.100 0.008 0.000 0.841 219 P CB 0.168 31.874 31.700 0.011 0.000 0.784 220 E N 0.341 120.547 120.200 0.011 0.000 2.267 220 E HA -0.150 4.200 4.350 -0.000 0.000 0.197 220 E C 1.707 178.314 176.600 0.011 0.000 0.998 220 E CA 0.970 57.376 56.400 0.010 0.000 0.830 220 E CB -0.989 28.716 29.700 0.009 0.000 0.751 220 E HN 0.354 nan 8.360 nan 0.000 0.491 221 L N 1.250 122.480 121.223 0.011 0.000 2.667 221 L HA 0.140 4.480 4.340 -0.000 0.000 0.232 221 L C 1.098 177.974 176.870 0.010 0.000 1.138 221 L CA -0.385 54.463 54.840 0.012 0.000 0.921 221 L CB -0.280 41.787 42.059 0.013 0.000 1.180 221 L HN 0.070 nan 8.230 nan 0.000 0.487 222 N N 1.235 119.939 118.700 0.007 0.000 2.359 222 N HA -0.072 4.668 4.740 -0.000 0.000 0.261 222 N C 1.190 176.703 175.510 0.005 0.000 1.267 222 N CA 1.117 54.169 53.050 0.004 0.000 0.864 222 N CB 0.588 39.077 38.487 0.002 0.000 1.063 222 N HN 0.359 nan 8.380 nan 0.000 0.474 223 G N 3.191 111.993 108.800 0.003 0.000 2.184 223 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.264 223 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.264 223 G C 1.029 175.935 174.900 0.009 0.000 0.975 223 G CA 0.744 45.846 45.100 0.004 0.000 0.642 223 G HN 0.638 nan 8.290 nan 0.000 0.536 224 K N -0.573 119.834 120.400 0.012 0.000 2.262 224 K HA 0.446 4.766 4.320 -0.000 0.000 0.200 224 K C 0.885 177.499 176.600 0.022 0.000 1.049 224 K CA 0.890 57.188 56.287 0.019 0.000 0.979 224 K CB 0.056 32.570 32.500 0.023 0.000 0.773 224 K HN 0.578 nan 8.250 nan 0.000 0.474 225 L N -1.932 119.301 121.223 0.016 0.000 2.371 225 L HA 0.628 4.968 4.340 -0.000 0.000 0.262 225 L C -0.205 176.669 176.870 0.006 0.000 1.006 225 L CA -0.930 53.919 54.840 0.016 0.000 0.818 225 L CB 2.145 44.214 42.059 0.016 0.000 1.354 225 L HN -0.322 nan 8.230 nan 0.000 0.415 226 T N -0.429 114.127 114.554 0.004 0.000 2.762 226 T HA 0.907 5.257 4.350 -0.000 0.000 0.301 226 T C -0.831 173.862 174.700 -0.012 0.000 1.299 226 T CA 0.057 62.153 62.100 -0.007 0.000 1.005 226 T CB 2.060 70.923 68.868 -0.009 0.000 1.377 226 T HN 1.161 nan 8.240 nan 0.000 0.504 227 G N 0.646 109.430 108.800 -0.026 0.000 2.340 227 G HA2 0.566 4.526 3.960 -0.000 0.000 0.299 227 G HA3 0.566 4.526 3.960 -0.000 0.000 0.299 227 G C -1.676 173.184 174.900 -0.068 0.000 1.291 227 G CA -0.200 44.877 45.100 -0.039 0.000 0.841 227 G HN 0.956 nan 8.290 nan 0.000 0.500 228 M N -1.404 118.135 119.600 -0.100 0.000 3.053 228 M HA 0.976 5.456 4.480 -0.000 0.000 0.281 228 M C -0.288 175.905 176.300 -0.178 0.000 1.304 228 M CA -0.750 54.453 55.300 -0.160 0.000 0.767 228 M CB 1.214 33.670 32.600 -0.239 0.000 1.730 228 M HN 1.809 nan 8.290 nan 0.000 0.437 229 A N -0.266 122.405 122.820 -0.248 0.000 2.486 229 A HA 0.941 5.261 4.320 -0.000 0.000 0.289 229 A C -1.960 175.437 177.584 -0.312 0.000 1.176 229 A CA -0.557 51.378 52.037 -0.171 0.000 0.757 229 A CB 1.410 20.376 19.000 -0.057 0.000 1.337 229 A HN 0.687 nan 8.150 nan 0.000 0.423 230 F N 1.052 121.026 119.950 0.041 0.000 2.745 230 F HA 0.421 4.948 4.527 -0.000 0.000 0.343 230 F C 0.117 175.949 175.800 0.054 0.000 1.196 230 F CA -0.639 57.381 58.000 0.034 0.000 1.021 230 F CB 1.615 40.627 39.000 0.021 0.000 1.297 230 F HN 0.399 nan 8.300 nan 0.000 0.486 231 R N 2.788 123.425 120.500 0.229 0.000 2.347 231 R HA 0.544 4.883 4.340 -0.000 0.000 0.304 231 R C -0.467 175.918 176.300 0.141 0.000 1.072 231 R CA -0.336 55.865 56.100 0.169 0.000 0.980 231 R CB 0.783 31.150 30.300 0.113 0.000 0.986 231 R HN 0.427 nan 8.270 nan 0.000 0.448 232 V N 0.556 120.537 119.914 0.112 0.000 2.919 232 V HA 0.561 4.681 4.120 -0.000 0.000 0.316 232 V C -2.167 173.957 176.094 0.050 0.000 1.077 232 V CA -2.598 59.742 62.300 0.066 0.000 0.977 232 V CB 2.100 33.951 31.823 0.047 0.000 1.039 232 V HN 0.524 nan 8.190 nan 0.000 0.441 233 P HA 0.155 nan 4.420 nan 0.000 0.235 233 P C 0.027 177.336 177.300 0.015 0.000 1.720 233 P CA 0.533 63.647 63.100 0.023 0.000 1.003 233 P CB -1.046 30.663 31.700 0.014 0.000 1.968 234 T N -2.236 112.328 114.554 0.017 0.000 2.900 234 T HA 0.484 4.834 4.350 -0.000 0.000 0.295 234 T C -2.203 172.495 174.700 -0.002 0.000 1.044 234 T CA -2.259 59.843 62.100 0.004 0.000 0.995 234 T CB 2.307 71.178 68.868 0.005 0.000 1.072 234 T HN -0.188 nan 8.240 nan 0.000 0.473 235 P HA 0.126 nan 4.420 nan 0.000 0.222 235 P C 0.096 177.375 177.300 -0.034 0.000 1.153 235 P CA 0.731 63.816 63.100 -0.024 0.000 0.798 235 P CB 0.074 31.749 31.700 -0.040 0.000 0.796 236 N N -2.155 116.516 118.700 -0.049 0.000 3.127 236 N HA 0.295 5.035 4.740 -0.000 0.000 0.239 236 N C -1.889 173.579 175.510 -0.071 0.000 1.407 236 N CA -0.439 52.577 53.050 -0.058 0.000 0.891 236 N CB 1.010 39.461 38.487 -0.059 0.000 1.447 236 N HN -0.286 nan 8.380 nan 0.000 0.507 237 V N 0.300 120.149 119.914 -0.109 0.000 3.419 237 V HA -0.130 3.990 4.120 -0.000 0.000 0.488 237 V C -0.472 175.492 176.094 -0.217 0.000 0.682 237 V CA 0.698 62.922 62.300 -0.127 0.000 2.031 237 V CB -1.653 30.180 31.823 0.016 0.000 2.473 237 V HN 0.779 nan 8.190 nan 0.000 0.503 238 S N 2.852 118.226 115.700 -0.545 0.000 2.798 238 S HA 0.938 5.407 4.470 -0.000 0.000 0.312 238 S C -0.283 174.047 174.600 -0.449 0.000 1.122 238 S CA -0.293 57.552 58.200 -0.591 0.000 0.949 238 S CB 2.560 65.169 63.200 -0.984 0.000 1.235 238 S HN 1.776 nan 8.310 nan 0.000 0.552 239 V N 1.412 121.162 119.914 -0.274 0.000 2.808 239 V HA 0.686 4.806 4.120 -0.000 0.000 0.308 239 V C -1.234 174.826 176.094 -0.055 0.000 1.099 239 V CA -0.768 61.356 62.300 -0.293 0.000 0.920 239 V CB 1.794 33.069 31.823 -0.913 0.000 1.014 239 V HN 0.889 nan 8.190 nan 0.000 0.425 240 V N 2.656 122.569 119.914 -0.002 0.000 2.481 240 V HA 0.712 4.832 4.120 -0.000 0.000 0.286 240 V C -0.388 175.644 176.094 -0.103 0.000 1.042 240 V CA -0.194 62.103 62.300 -0.005 0.000 0.928 240 V CB 1.599 33.416 31.823 -0.010 0.000 0.986 240 V HN 0.919 nan 8.190 nan 0.000 0.462 241 D N 4.410 124.771 120.400 -0.065 0.000 2.477 241 D HA 0.318 4.958 4.640 -0.000 0.000 0.239 241 D C -0.884 175.392 176.300 -0.041 0.000 1.102 241 D CA -0.338 53.617 54.000 -0.076 0.000 0.901 241 D CB 1.299 42.066 40.800 -0.055 0.000 1.026 241 D HN 0.660 nan 8.370 nan 0.000 0.515 242 L N 3.493 124.694 121.223 -0.035 0.000 2.255 242 L HA 0.443 4.783 4.340 -0.000 0.000 0.289 242 L C -0.516 176.337 176.870 -0.028 0.000 1.046 242 L CA -0.047 54.785 54.840 -0.013 0.000 0.816 242 L CB 1.211 43.279 42.059 0.016 0.000 1.197 242 L HN 0.128 nan 8.230 nan 0.000 0.427 243 T N 5.724 120.252 114.554 -0.042 0.000 2.753 243 T HA 0.600 4.950 4.350 -0.000 0.000 0.297 243 T C -0.245 174.433 174.700 -0.038 0.000 0.981 243 T CA -0.390 61.645 62.100 -0.108 0.000 0.956 243 T CB 0.679 69.472 68.868 -0.125 0.000 0.936 243 T HN 0.495 nan 8.240 nan 0.000 0.463 244 V N 1.680 121.572 119.914 -0.037 0.000 3.001 244 V HA 0.697 4.817 4.120 -0.000 0.000 0.314 244 V C -0.386 175.816 176.094 0.181 0.000 1.099 244 V CA -1.505 60.841 62.300 0.078 0.000 0.989 244 V CB 2.136 34.007 31.823 0.079 0.000 1.040 244 V HN 0.657 nan 8.190 nan 0.000 0.434 245 R N 1.842 122.476 120.500 0.223 0.000 2.310 245 R HA 0.666 5.006 4.340 -0.000 0.000 0.324 245 R C -1.156 175.233 176.300 0.148 0.000 0.955 245 R CA -0.575 55.673 56.100 0.248 0.000 0.830 245 R CB 1.558 31.970 30.300 0.185 0.000 1.154 245 R HN 0.705 nan 8.270 nan 0.000 0.458 246 L N 2.087 123.389 121.223 0.132 0.000 2.357 246 L HA 0.253 4.593 4.340 -0.000 0.000 0.273 246 L C 1.622 178.548 176.870 0.092 0.000 1.080 246 L CA -0.301 54.605 54.840 0.109 0.000 0.803 246 L CB 1.341 43.442 42.059 0.070 0.000 1.174 246 L HN 0.648 nan 8.230 nan 0.000 0.443 247 E N 1.146 121.407 120.200 0.103 0.000 2.042 247 E HA -0.003 4.347 4.350 -0.000 0.000 0.189 247 E C 0.452 177.101 176.600 0.083 0.000 0.974 247 E CA 0.587 57.035 56.400 0.080 0.000 0.806 247 E CB 0.495 30.239 29.700 0.075 0.000 0.769 247 E HN 0.362 nan 8.360 nan 0.000 0.451 248 K N 1.130 121.604 120.400 0.123 0.000 2.234 248 K HA 0.293 4.613 4.320 -0.000 0.000 0.282 248 K C -0.822 175.831 176.600 0.088 0.000 1.039 248 K CA -0.262 56.101 56.287 0.127 0.000 0.928 248 K CB 1.381 34.005 32.500 0.206 0.000 1.039 248 K HN 0.021 nan 8.250 nan 0.000 0.470 249 A N 2.389 125.238 122.820 0.048 0.000 2.498 249 A HA 0.445 4.765 4.320 -0.000 0.000 0.239 249 A C -0.490 177.062 177.584 -0.053 0.000 1.068 249 A CA 0.079 52.116 52.037 -0.000 0.000 0.766 249 A CB 0.254 19.260 19.000 0.011 0.000 1.003 249 A HN 0.720 nan 8.150 nan 0.000 0.497 250 A N 2.358 125.077 122.820 -0.168 0.000 2.466 250 A HA 0.626 4.946 4.320 -0.000 0.000 0.284 250 A C 0.125 177.573 177.584 -0.227 0.000 1.049 250 A CA 0.081 51.921 52.037 -0.328 0.000 0.760 250 A CB 0.287 18.655 19.000 -1.053 0.000 1.274 250 A HN 1.801 nan 8.150 nan 0.000 0.412 251 T N -0.051 114.435 114.554 -0.112 0.000 2.802 251 T HA 0.191 4.541 4.350 -0.000 0.000 0.305 251 T C 0.977 175.674 174.700 -0.006 0.000 1.053 251 T CA 0.453 62.541 62.100 -0.021 0.000 1.058 251 T CB 0.212 69.090 68.868 0.016 0.000 0.988 251 T HN 0.711 nan 8.240 nan 0.000 0.539 252 Y N 0.944 121.220 120.300 -0.039 0.000 2.224 252 Y HA -0.051 4.499 4.550 -0.000 0.000 0.289 252 Y C 2.514 178.436 175.900 0.036 0.000 1.146 252 Y CA 1.802 59.902 58.100 -0.000 0.000 1.182 252 Y CB -0.295 38.185 38.460 0.033 0.000 0.983 252 Y HN 0.694 nan 8.280 nan 0.000 0.524 253 E N 0.204 120.447 120.200 0.072 0.000 2.153 253 E HA -0.232 4.118 4.350 -0.000 0.000 0.194 253 E C 2.070 178.647 176.600 -0.039 0.000 0.988 253 E CA 1.339 57.753 56.400 0.023 0.000 0.811 253 E CB -0.268 29.468 29.700 0.061 0.000 0.746 253 E HN 0.670 nan 8.360 nan 0.000 0.466 254 Q N -0.174 119.599 119.800 -0.044 0.000 2.119 254 Q HA -0.049 4.290 4.340 -0.000 0.000 0.201 254 Q C 2.348 178.356 176.000 0.012 0.000 0.972 254 Q CA 0.848 56.647 55.803 -0.007 0.000 0.847 254 Q CB -0.037 28.697 28.738 -0.008 0.000 0.903 254 Q HN 0.298 nan 8.270 nan 0.000 0.433 255 I N 0.541 121.017 120.570 -0.158 0.000 2.252 255 I HA -0.257 3.913 4.170 -0.000 0.000 0.245 255 I C 2.089 178.057 176.117 -0.249 0.000 1.102 255 I CA 1.099 62.312 61.300 -0.144 0.000 1.385 255 I CB -0.120 37.705 38.000 -0.291 0.000 1.064 255 I HN 0.062 nan 8.210 nan 0.000 0.414 256 K N 0.921 121.141 120.400 -0.301 0.000 2.063 256 K HA -0.147 4.173 4.320 -0.000 0.000 0.208 256 K C 2.242 178.709 176.600 -0.221 0.000 1.048 256 K CA 1.579 57.776 56.287 -0.151 0.000 0.928 256 K CB -0.261 32.259 32.500 0.034 0.000 0.713 256 K HN 0.328 nan 8.250 nan 0.000 0.442 257 A N 1.142 123.862 122.820 -0.167 0.000 1.929 257 A HA -0.020 4.300 4.320 -0.000 0.000 0.216 257 A C 2.310 179.782 177.584 -0.185 0.000 1.176 257 A CA 1.550 53.479 52.037 -0.180 0.000 0.628 257 A CB -0.536 18.412 19.000 -0.088 0.000 0.816 257 A HN 0.315 nan 8.150 nan 0.000 0.444 258 A N -0.589 122.161 122.820 -0.117 0.000 1.930 258 A HA 0.040 4.360 4.320 -0.000 0.000 0.217 258 A C 2.220 179.684 177.584 -0.200 0.000 1.175 258 A CA 1.707 53.668 52.037 -0.127 0.000 0.627 258 A CB -0.787 18.179 19.000 -0.057 0.000 0.815 258 A HN 0.326 nan 8.150 nan 0.000 0.443 259 V N 0.124 119.871 119.914 -0.280 0.000 2.307 259 V HA -0.230 3.890 4.120 -0.000 0.000 0.245 259 V C 2.536 178.466 176.094 -0.274 0.000 1.045 259 V CA 2.297 64.402 62.300 -0.325 0.000 1.024 259 V CB -0.561 30.860 31.823 -0.670 0.000 0.651 259 V HN 0.676 nan 8.190 nan 0.000 0.449 260 K N 0.072 120.183 120.400 -0.480 0.000 2.103 260 K HA -0.193 4.127 4.320 -0.000 0.000 0.207 260 K C 2.128 178.554 176.600 -0.289 0.000 1.048 260 K CA 1.535 57.462 56.287 -0.601 0.000 0.930 260 K CB -0.276 31.597 32.500 -1.045 0.000 0.716 260 K HN 0.442 nan 8.250 nan 0.000 0.444 261 A N 1.070 123.748 122.820 -0.236 0.000 1.858 261 A HA -0.100 4.219 4.320 -0.000 0.000 0.216 261 A C 2.347 179.861 177.584 -0.117 0.000 1.190 261 A CA 1.842 53.787 52.037 -0.153 0.000 0.617 261 A CB -0.897 18.022 19.000 -0.136 0.000 0.827 261 A HN 0.462 nan 8.150 nan 0.000 0.443 262 A N -0.064 122.683 122.820 -0.121 0.000 1.883 262 A HA 0.108 4.428 4.320 -0.000 0.000 0.217 262 A C 2.470 180.017 177.584 -0.062 0.000 1.186 262 A CA 2.240 54.222 52.037 -0.091 0.000 0.624 262 A CB -1.089 17.853 19.000 -0.097 0.000 0.822 262 A HN 1.190 nan 8.150 nan 0.000 0.444 263 A N -0.900 121.890 122.820 -0.049 0.000 2.125 263 A HA -0.112 4.208 4.320 -0.000 0.000 0.219 263 A C 1.751 179.333 177.584 -0.004 0.000 1.156 263 A CA 1.626 53.666 52.037 0.004 0.000 0.671 263 A CB -0.338 18.709 19.000 0.078 0.000 0.794 263 A HN 0.656 nan 8.150 nan 0.000 0.459 264 E N -1.819 118.359 120.200 -0.036 0.000 2.498 264 E HA 0.242 4.592 4.350 -0.000 0.000 0.203 264 E C 1.183 177.762 176.600 -0.034 0.000 1.013 264 E CA 0.228 56.609 56.400 -0.030 0.000 0.927 264 E CB 0.569 30.242 29.700 -0.045 0.000 1.012 264 E HN 0.561 nan 8.360 nan 0.000 0.482 265 G N 0.907 109.681 108.800 -0.043 0.000 3.190 265 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.191 265 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.191 265 G C 0.826 175.700 174.900 -0.043 0.000 1.523 265 G CA 0.182 45.258 45.100 -0.041 0.000 0.842 265 G HN 0.158 nan 8.290 nan 0.000 0.782 266 E N 0.084 120.255 120.200 -0.048 0.000 2.169 266 E HA -0.189 4.161 4.350 -0.000 0.000 0.202 266 E C 1.483 178.048 176.600 -0.058 0.000 1.016 266 E CA 1.345 57.715 56.400 -0.049 0.000 0.817 266 E CB -0.212 29.457 29.700 -0.052 0.000 0.736 266 E HN 0.426 nan 8.360 nan 0.000 0.462 267 M N 0.973 120.538 119.600 -0.060 0.000 2.673 267 M HA 0.178 4.658 4.480 -0.000 0.000 0.334 267 M C 0.029 176.298 176.300 -0.051 0.000 1.211 267 M CA -0.323 54.937 55.300 -0.066 0.000 0.962 267 M CB 0.702 33.263 32.600 -0.065 0.000 1.343 267 M HN -0.094 nan 8.290 nan 0.000 0.511 268 K N 0.699 121.075 120.400 -0.041 0.000 2.451 268 K HA 0.228 4.548 4.320 -0.000 0.000 0.280 268 K C 1.091 177.673 176.600 -0.030 0.000 1.020 268 K CA 1.318 57.590 56.287 -0.024 0.000 1.008 268 K CB 0.357 32.845 32.500 -0.019 0.000 0.917 268 K HN 0.455 nan 8.250 nan 0.000 0.478 269 G N 2.035 110.828 108.800 -0.012 0.000 2.234 269 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.235 269 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.235 269 G C 0.537 175.420 174.900 -0.029 0.000 0.997 269 G CA 0.210 45.300 45.100 -0.016 0.000 0.623 269 G HN 0.476 nan 8.290 nan 0.000 0.514 270 V N -0.005 119.882 119.914 -0.045 0.000 2.599 270 V HA 0.517 4.637 4.120 -0.000 0.000 0.237 270 V C 1.134 177.220 176.094 -0.014 0.000 1.081 270 V CA 1.356 63.619 62.300 -0.061 0.000 1.107 270 V CB 0.264 32.016 31.823 -0.117 0.000 0.808 270 V HN 0.374 nan 8.190 nan 0.000 0.486 271 L N 0.639 121.860 121.223 -0.003 0.000 2.289 271 L HA 0.761 5.100 4.340 -0.000 0.000 0.285 271 L C 0.164 177.085 176.870 0.084 0.000 1.049 271 L CA 0.341 55.205 54.840 0.039 0.000 0.804 271 L CB 1.047 43.118 42.059 0.020 0.000 1.195 271 L HN 0.189 nan 8.230 nan 0.000 0.428 272 G N 2.764 111.647 108.800 0.138 0.000 2.568 272 G HA2 0.494 4.454 3.960 -0.000 0.000 0.313 272 G HA3 0.494 4.454 3.960 -0.000 0.000 0.313 272 G C -2.259 172.819 174.900 0.297 0.000 1.227 272 G CA -0.391 44.822 45.100 0.189 0.000 0.979 272 G HN 0.572 nan 8.290 nan 0.000 0.486 273 Y N -0.451 119.951 120.300 0.170 0.000 2.504 273 Y HA 0.676 5.226 4.550 -0.000 0.000 0.344 273 Y C -0.503 175.528 175.900 0.219 0.000 1.023 273 Y CA -0.616 57.619 58.100 0.224 0.000 1.020 273 Y CB 2.678 41.228 38.460 0.150 0.000 1.282 273 Y HN 0.786 nan 8.280 nan 0.000 0.454 274 T N 3.989 118.287 114.554 -0.426 0.000 2.889 274 T HA 0.348 4.698 4.350 -0.000 0.000 0.315 274 T C -0.772 173.722 174.700 -0.344 0.000 1.291 274 T CA -0.472 61.507 62.100 -0.202 0.000 1.028 274 T CB 1.522 70.429 68.868 0.065 0.000 1.235 274 T HN 0.847 nan 8.240 nan 0.000 0.491 275 E N 1.396 121.529 120.200 -0.112 0.000 2.714 275 E HA 0.174 4.524 4.350 -0.000 0.000 0.219 275 E C -0.761 175.846 176.600 0.013 0.000 0.979 275 E CA -0.352 56.029 56.400 -0.031 0.000 1.092 275 E CB 0.668 30.414 29.700 0.076 0.000 1.049 275 E HN 0.514 nan 8.360 nan 0.000 0.487 276 D N 1.204 121.609 120.400 0.008 0.000 2.383 276 D HA 0.074 4.714 4.640 -0.000 0.000 0.248 276 D C 0.042 176.347 176.300 0.009 0.000 1.170 276 D CA -0.025 53.977 54.000 0.003 0.000 0.977 276 D CB 0.692 41.478 40.800 -0.023 0.000 1.120 276 D HN -0.115 nan 8.370 nan 0.000 0.481 277 D N 1.060 121.456 120.400 -0.006 0.000 2.713 277 D HA 0.076 4.716 4.640 -0.000 0.000 0.229 277 D C 0.082 176.367 176.300 -0.025 0.000 1.136 277 D CA -0.046 53.955 54.000 0.001 0.000 1.010 277 D CB 0.131 40.928 40.800 -0.006 0.000 1.084 277 D HN 0.113 nan 8.370 nan 0.000 0.495 278 V N -0.853 119.050 119.914 -0.018 0.000 2.953 278 V HA 0.584 4.704 4.120 -0.000 0.000 0.304 278 V C 0.444 176.479 176.094 -0.098 0.000 1.073 278 V CA -0.585 61.642 62.300 -0.122 0.000 1.064 278 V CB 1.518 33.232 31.823 -0.182 0.000 1.047 278 V HN 0.076 nan 8.190 nan 0.000 0.478 279 V N 0.501 120.245 119.914 -0.283 0.000 3.158 279 V HA 0.643 4.763 4.120 -0.000 0.000 0.311 279 V C 1.385 177.122 176.094 -0.596 0.000 1.181 279 V CA 0.048 62.191 62.300 -0.262 0.000 1.054 279 V CB 0.857 32.618 31.823 -0.103 0.000 1.085 279 V HN 1.308 nan 8.190 nan 0.000 0.446 280 S N 0.390 115.814 115.700 -0.460 0.000 2.380 280 S HA -0.270 4.200 4.470 -0.000 0.000 0.229 280 S C 1.762 176.237 174.600 -0.207 0.000 1.043 280 S CA 2.434 60.432 58.200 -0.336 0.000 1.038 280 S CB -1.517 61.735 63.200 0.087 0.000 0.872 280 S HN 1.746 nan 8.310 nan 0.000 0.456 281 T N -0.961 113.483 114.554 -0.183 0.000 3.051 281 T HA -0.010 4.340 4.350 -0.000 0.000 0.269 281 T C 0.964 175.515 174.700 -0.250 0.000 1.127 281 T CA 1.116 63.119 62.100 -0.162 0.000 1.107 281 T CB -0.536 68.256 68.868 -0.127 0.000 0.898 281 T HN 0.310 nan 8.240 nan 0.000 0.517 282 D N 0.243 120.385 120.400 -0.430 0.000 2.363 282 D HA 0.116 4.756 4.640 -0.000 0.000 0.226 282 D C 0.286 176.044 176.300 -0.903 0.000 1.020 282 D CA 0.428 54.036 54.000 -0.653 0.000 0.892 282 D CB -0.100 40.208 40.800 -0.821 0.000 0.900 282 D HN 0.525 nan 8.370 nan 0.000 0.531 283 F N -0.305 119.493 119.950 -0.254 0.000 2.729 283 F HA 0.174 4.701 4.527 -0.000 0.000 0.315 283 F C 0.652 176.412 175.800 -0.068 0.000 1.102 283 F CA -0.878 57.025 58.000 -0.162 0.000 1.204 283 F CB -0.118 38.766 39.000 -0.194 0.000 1.052 283 F HN -0.302 nan 8.300 nan 0.000 0.551 284 N N 1.097 119.814 118.700 0.028 0.000 2.416 284 N HA 0.385 5.125 4.740 -0.000 0.000 0.271 284 N C 0.945 176.516 175.510 0.100 0.000 1.245 284 N CA 1.356 54.442 53.050 0.061 0.000 0.940 284 N CB 0.335 38.812 38.487 -0.017 0.000 1.175 284 N HN 0.465 nan 8.380 nan 0.000 0.483 285 G N 2.175 111.079 108.800 0.173 0.000 2.229 285 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.189 285 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.189 285 G C 0.004 174.969 174.900 0.108 0.000 1.000 285 G CA -0.111 45.073 45.100 0.141 0.000 0.663 285 G HN 0.666 nan 8.290 nan 0.000 0.493 286 E N 1.002 121.291 120.200 0.148 0.000 2.480 286 E HA 0.416 4.766 4.350 -0.000 0.000 0.258 286 E C 1.363 178.044 176.600 0.134 0.000 0.984 286 E CA 0.644 57.147 56.400 0.172 0.000 0.930 286 E CB 1.125 31.002 29.700 0.295 0.000 0.936 286 E HN 0.223 nan 8.360 nan 0.000 0.466 287 V N 3.878 123.853 119.914 0.102 0.000 2.878 287 V HA -0.049 4.070 4.120 -0.000 0.000 0.250 287 V C 0.694 176.830 176.094 0.070 0.000 1.075 287 V CA 0.258 62.600 62.300 0.070 0.000 1.096 287 V CB 0.131 31.978 31.823 0.041 0.000 0.724 287 V HN 0.731 nan 8.190 nan 0.000 0.467 288 C N 2.144 121.497 119.300 0.089 0.000 2.632 288 C HA 0.183 4.643 4.460 -0.000 0.000 0.415 288 C C 2.234 177.278 174.990 0.091 0.000 1.332 288 C CA 0.464 59.527 59.018 0.075 0.000 1.874 288 C CB 0.481 28.278 27.740 0.095 0.000 2.596 288 C HN 0.667 nan 8.230 nan 0.000 0.590 289 T N -0.603 113.986 114.554 0.059 0.000 3.118 289 T HA 0.017 4.367 4.350 -0.000 0.000 0.260 289 T C 0.511 175.247 174.700 0.059 0.000 1.139 289 T CA 0.499 62.643 62.100 0.074 0.000 1.085 289 T CB 0.015 68.894 68.868 0.019 0.000 0.934 289 T HN 0.650 nan 8.240 nan 0.000 0.518 290 S N 0.441 116.176 115.700 0.059 0.000 2.614 290 S HA 0.458 4.928 4.470 -0.000 0.000 0.259 290 S C -1.309 173.344 174.600 0.089 0.000 1.118 290 S CA -0.718 57.516 58.200 0.056 0.000 1.065 290 S CB 1.077 64.286 63.200 0.014 0.000 1.121 290 S HN 0.119 nan 8.310 nan 0.000 0.458 291 V N 6.113 126.068 119.914 0.069 0.000 2.313 291 V HA 0.441 4.561 4.120 -0.000 0.000 0.278 291 V C -0.003 176.171 176.094 0.134 0.000 1.017 291 V CA -0.687 61.664 62.300 0.085 0.000 0.823 291 V CB 0.455 32.244 31.823 -0.056 0.000 1.010 291 V HN 0.861 nan 8.190 nan 0.000 0.443 292 F N 4.442 124.423 119.950 0.052 0.000 2.602 292 F HA 0.130 4.657 4.527 -0.000 0.000 0.385 292 F C 0.706 176.497 175.800 -0.016 0.000 1.063 292 F CA 0.247 58.267 58.000 0.033 0.000 1.233 292 F CB 0.461 39.526 39.000 0.109 0.000 1.067 292 F HN 0.510 nan 8.300 nan 0.000 0.564 293 D N 5.836 125.905 120.400 -0.552 0.000 2.467 293 D HA 0.306 4.946 4.640 -0.000 0.000 0.220 293 D C 0.688 176.629 176.300 -0.599 0.000 1.103 293 D CA 0.205 54.011 54.000 -0.323 0.000 0.886 293 D CB 1.376 42.145 40.800 -0.052 0.000 1.025 293 D HN 0.708 nan 8.370 nan 0.000 0.514 294 A N 5.137 127.720 122.820 -0.394 0.000 1.851 294 A HA -0.183 4.137 4.320 -0.000 0.000 0.216 294 A C 1.933 179.573 177.584 0.093 0.000 1.195 294 A CA 1.151 53.155 52.037 -0.055 0.000 0.622 294 A CB -0.188 18.862 19.000 0.082 0.000 0.831 294 A HN 0.549 nan 8.150 nan 0.000 0.444 295 K N -0.267 120.154 120.400 0.034 0.000 2.283 295 K HA -0.011 4.309 4.320 -0.000 0.000 0.202 295 K C 2.083 178.673 176.600 -0.017 0.000 1.048 295 K CA 0.950 57.259 56.287 0.037 0.000 0.948 295 K CB -0.264 32.256 32.500 0.033 0.000 0.742 295 K HN 0.478 nan 8.250 nan 0.000 0.458 296 A N 1.718 124.509 122.820 -0.049 0.000 1.930 296 A HA 0.069 4.389 4.320 -0.000 0.000 0.215 296 A C 1.458 178.966 177.584 -0.127 0.000 1.176 296 A CA 0.913 52.904 52.037 -0.076 0.000 0.632 296 A CB -0.538 18.418 19.000 -0.073 0.000 0.819 296 A HN 0.306 nan 8.150 nan 0.000 0.445 297 G N -0.946 107.773 108.800 -0.134 0.000 2.667 297 G HA2 0.423 4.383 3.960 -0.000 0.000 0.250 297 G HA3 0.423 4.383 3.960 -0.000 0.000 0.250 297 G C -0.624 174.101 174.900 -0.292 0.000 1.212 297 G CA 0.133 45.160 45.100 -0.123 0.000 0.874 297 G HN 0.579 nan 8.290 nan 0.000 0.561 298 I N -0.434 119.966 120.570 -0.283 0.000 2.644 298 I HA 0.628 4.798 4.170 -0.000 0.000 0.291 298 I C -0.313 175.643 176.117 -0.269 0.000 1.180 298 I CA -0.612 60.475 61.300 -0.355 0.000 1.040 298 I CB 2.036 39.905 38.000 -0.218 0.000 1.255 298 I HN 0.712 nan 8.210 nan 0.000 0.422 299 A N 6.442 129.095 122.820 -0.278 0.000 2.271 299 A HA 0.514 4.834 4.320 -0.000 0.000 0.317 299 A C 0.237 177.782 177.584 -0.065 0.000 1.245 299 A CA -0.492 51.483 52.037 -0.102 0.000 0.857 299 A CB 0.975 19.986 19.000 0.019 0.000 1.175 299 A HN 0.953 nan 8.150 nan 0.000 0.512 300 L N 2.495 123.704 121.223 -0.024 0.000 2.156 300 L HA 0.115 4.455 4.340 -0.000 0.000 0.208 300 L C 0.523 177.435 176.870 0.070 0.000 1.095 300 L CA 2.164 57.033 54.840 0.048 0.000 0.770 300 L CB -0.470 41.691 42.059 0.171 0.000 0.914 300 L HN 0.971 nan 8.230 nan 0.000 0.439 301 N N -4.646 114.107 118.700 0.089 0.000 3.261 301 N HA 0.132 4.872 4.740 -0.000 0.000 0.248 301 N C -0.475 175.076 175.510 0.068 0.000 1.498 301 N CA -0.276 52.819 53.050 0.074 0.000 0.884 301 N CB -0.214 38.323 38.487 0.082 0.000 1.428 301 N HN -0.243 nan 8.380 nan 0.000 0.517 302 D N -1.036 119.389 120.400 0.042 0.000 2.392 302 D HA 0.022 4.662 4.640 -0.000 0.000 0.228 302 D C -0.196 176.109 176.300 0.009 0.000 1.003 302 D CA 1.012 55.017 54.000 0.010 0.000 0.917 302 D CB -0.512 40.286 40.800 -0.002 0.000 0.890 302 D HN 0.534 nan 8.370 nan 0.000 0.532 303 N N -1.214 117.526 118.700 0.067 0.000 2.082 303 N HA 0.101 4.841 4.740 -0.000 0.000 0.228 303 N C -0.923 174.715 175.510 0.213 0.000 1.341 303 N CA -0.257 52.848 53.050 0.092 0.000 0.873 303 N CB 1.137 39.665 38.487 0.069 0.000 1.137 303 N HN -0.091 nan 8.380 nan 0.000 0.505 304 F N 2.091 122.041 119.950 0.000 0.000 2.745 304 F HA 0.510 5.037 4.527 -0.000 0.000 0.343 304 F C -0.746 175.065 175.800 0.017 0.000 1.196 304 F CA -1.397 56.608 58.000 0.010 0.000 1.021 304 F CB 0.745 39.748 39.000 0.006 0.000 1.297 304 F HN -0.195 nan 8.300 nan 0.000 0.486 305 V N 2.412 122.211 119.914 -0.192 0.000 3.141 305 V HA 0.692 4.812 4.120 -0.000 0.000 0.312 305 V C -1.590 174.362 176.094 -0.236 0.000 1.157 305 V CA -1.059 61.139 62.300 -0.170 0.000 1.041 305 V CB 2.196 34.038 31.823 0.031 0.000 1.071 305 V HN 0.693 nan 8.190 nan 0.000 0.441 306 K N 2.218 122.532 120.400 -0.144 0.000 2.502 306 K HA 0.680 5.000 4.320 -0.000 0.000 0.254 306 K C -1.610 174.985 176.600 -0.008 0.000 0.947 306 K CA -0.691 55.523 56.287 -0.121 0.000 0.834 306 K CB 1.495 33.895 32.500 -0.167 0.000 1.112 306 K HN 0.856 nan 8.250 nan 0.000 0.427 307 L N 3.792 125.033 121.223 0.029 0.000 2.325 307 L HA 0.581 4.921 4.340 -0.000 0.000 0.278 307 L C -0.547 176.286 176.870 -0.063 0.000 1.023 307 L CA -1.389 53.501 54.840 0.083 0.000 0.811 307 L CB 1.858 44.068 42.059 0.253 0.000 1.249 307 L HN 0.274 nan 8.230 nan 0.000 0.431 308 V N 1.468 121.253 119.914 -0.215 0.000 2.487 308 V HA 0.492 4.612 4.120 -0.000 0.000 0.298 308 V C -0.285 175.582 176.094 -0.379 0.000 1.028 308 V CA -0.297 61.811 62.300 -0.320 0.000 0.860 308 V CB 1.810 33.413 31.823 -0.367 0.000 0.991 308 V HN 0.805 nan 8.190 nan 0.000 0.427 309 S N 3.954 119.463 115.700 -0.318 0.000 2.614 309 S HA 0.649 5.119 4.470 -0.000 0.000 0.288 309 S C -1.286 173.188 174.600 -0.211 0.000 1.137 309 S CA -0.579 57.504 58.200 -0.194 0.000 0.992 309 S CB 0.772 63.975 63.200 0.005 0.000 1.026 309 S HN 0.543 nan 8.310 nan 0.000 0.486 310 W N 3.652 124.834 121.300 -0.196 0.000 2.253 310 W HA 0.646 5.306 4.660 -0.000 0.000 0.348 310 W C -0.423 176.079 176.519 -0.028 0.000 1.229 310 W CA -0.201 56.984 57.345 -0.267 0.000 1.335 310 W CB 0.619 29.523 29.460 -0.925 0.000 1.165 310 W HN 0.673 nan 8.180 nan 0.000 0.631 311 Y N -0.972 119.370 120.300 0.069 0.000 2.393 311 Y HA 0.197 4.747 4.550 -0.000 0.000 0.320 311 Y C -1.321 174.635 175.900 0.093 0.000 1.241 311 Y CA -2.022 56.110 58.100 0.053 0.000 1.122 311 Y CB 0.315 38.802 38.460 0.044 0.000 1.322 311 Y HN 0.352 nan 8.280 nan 0.000 0.441 312 D N 4.169 124.669 120.400 0.167 0.000 2.422 312 D HA 0.052 4.692 4.640 -0.000 0.000 0.227 312 D C 0.673 177.061 176.300 0.146 0.000 1.190 312 D CA 0.026 54.091 54.000 0.107 0.000 0.905 312 D CB 0.404 41.307 40.800 0.172 0.000 1.034 312 D HN 0.801 nan 8.370 nan 0.000 0.507 313 N N 2.628 121.339 118.700 0.018 0.000 2.659 313 N HA -0.191 4.549 4.740 -0.000 0.000 0.194 313 N C 0.680 176.298 175.510 0.179 0.000 1.140 313 N CA 0.791 53.934 53.050 0.156 0.000 0.936 313 N CB 0.290 38.782 38.487 0.008 0.000 0.970 313 N HN 0.574 nan 8.380 nan 0.000 0.449 314 E N 0.086 120.390 120.200 0.172 0.000 2.182 314 E HA 0.058 4.408 4.350 -0.000 0.000 0.195 314 E C 1.474 178.167 176.600 0.155 0.000 0.933 314 E CA 0.583 57.089 56.400 0.178 0.000 0.940 314 E CB 0.177 30.014 29.700 0.228 0.000 0.945 314 E HN 0.221 nan 8.360 nan 0.000 0.477 315 T N 0.475 115.096 114.554 0.112 0.000 2.777 315 T HA -0.100 4.250 4.350 -0.000 0.000 0.266 315 T C 1.788 176.548 174.700 0.099 0.000 1.040 315 T CA 1.188 63.315 62.100 0.047 0.000 1.141 315 T CB -0.571 68.309 68.868 0.021 0.000 0.868 315 T HN 0.295 nan 8.240 nan 0.000 0.444 316 G N 0.228 109.121 108.800 0.154 0.000 2.453 316 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.215 316 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.215 316 G C 1.360 176.347 174.900 0.145 0.000 1.201 316 G CA 0.874 46.063 45.100 0.149 0.000 0.784 316 G HN 0.508 nan 8.290 nan 0.000 0.545 317 Y N 1.854 122.213 120.300 0.098 0.000 2.114 317 Y HA -0.199 4.351 4.550 -0.000 0.000 0.282 317 Y C 3.204 179.143 175.900 0.065 0.000 1.165 317 Y CA 2.098 60.250 58.100 0.086 0.000 1.148 317 Y CB -0.329 38.198 38.460 0.112 0.000 0.972 317 Y HN 0.227 nan 8.280 nan 0.000 0.504 318 S N 0.389 116.201 115.700 0.187 0.000 2.370 318 S HA -0.212 4.258 4.470 -0.000 0.000 0.226 318 S C 1.805 176.396 174.600 -0.014 0.000 1.033 318 S CA 1.331 59.583 58.200 0.087 0.000 1.011 318 S CB -0.414 62.848 63.200 0.103 0.000 0.852 318 S HN 0.571 nan 8.310 nan 0.000 0.457 319 N N 0.694 119.389 118.700 -0.009 0.000 2.188 319 N HA -0.039 4.701 4.740 -0.000 0.000 0.184 319 N C 1.592 177.069 175.510 -0.055 0.000 1.018 319 N CA 0.969 54.004 53.050 -0.025 0.000 0.858 319 N CB -0.113 38.368 38.487 -0.010 0.000 0.989 319 N HN 0.179 nan 8.380 nan 0.000 0.426 320 K N 0.833 121.177 120.400 -0.093 0.000 2.148 320 K HA 0.024 4.344 4.320 -0.000 0.000 0.204 320 K C 1.975 178.515 176.600 -0.100 0.000 1.050 320 K CA 0.230 56.452 56.287 -0.110 0.000 0.942 320 K CB -0.554 31.853 32.500 -0.155 0.000 0.724 320 K HN -0.056 nan 8.250 nan 0.000 0.446 321 V N 0.978 120.768 119.914 -0.206 0.000 2.332 321 V HA -0.249 3.871 4.120 -0.000 0.000 0.248 321 V C 2.017 178.069 176.094 -0.070 0.000 1.055 321 V CA 1.664 63.863 62.300 -0.169 0.000 1.038 321 V CB -0.409 31.317 31.823 -0.162 0.000 0.651 321 V HN 0.235 nan 8.190 nan 0.000 0.450 322 L N -0.570 120.621 121.223 -0.053 0.000 2.217 322 L HA -0.103 4.237 4.340 -0.000 0.000 0.211 322 L C 2.201 179.066 176.870 -0.008 0.000 1.107 322 L CA 1.097 55.915 54.840 -0.037 0.000 0.783 322 L CB -0.575 41.462 42.059 -0.037 0.000 0.919 322 L HN 0.307 nan 8.230 nan 0.000 0.442 323 D N -0.086 120.329 120.400 0.024 0.000 2.183 323 D HA -0.132 4.508 4.640 -0.000 0.000 0.203 323 D C 2.055 178.479 176.300 0.206 0.000 0.969 323 D CA 0.934 54.992 54.000 0.097 0.000 0.842 323 D CB 0.161 40.997 40.800 0.061 0.000 0.957 323 D HN 0.153 nan 8.370 nan 0.000 0.484 324 L N 0.527 121.842 121.223 0.152 0.000 2.179 324 L HA 0.053 4.393 4.340 -0.000 0.000 0.208 324 L C 1.982 178.760 176.870 -0.155 0.000 1.096 324 L CA 0.997 55.803 54.840 -0.058 0.000 0.779 324 L CB -0.277 41.748 42.059 -0.057 0.000 0.922 324 L HN -0.079 nan 8.230 nan 0.000 0.443 325 I N -0.570 119.945 120.570 -0.091 0.000 2.252 325 I HA -0.239 3.931 4.170 -0.000 0.000 0.245 325 I C 2.512 178.571 176.117 -0.097 0.000 1.102 325 I CA 1.131 62.363 61.300 -0.112 0.000 1.385 325 I CB -0.432 37.514 38.000 -0.090 0.000 1.064 325 I HN 0.324 nan 8.210 nan 0.000 0.414 326 A N -0.369 122.425 122.820 -0.043 0.000 1.873 326 A HA -0.263 4.057 4.320 -0.000 0.000 0.215 326 A C 2.315 179.890 177.584 -0.014 0.000 1.186 326 A CA 1.527 53.553 52.037 -0.019 0.000 0.616 326 A CB -1.062 17.949 19.000 0.018 0.000 0.823 326 A HN 0.482 nan 8.150 nan 0.000 0.442 327 H N 0.520 119.513 119.070 -0.129 0.000 2.289 327 H HA -0.162 4.394 4.556 -0.000 0.000 0.296 327 H C 1.933 177.092 175.328 -0.282 0.000 1.091 327 H CA 2.062 57.991 56.048 -0.199 0.000 1.274 327 H CB -0.150 29.392 29.762 -0.367 0.000 1.364 327 H HN 0.582 nan 8.280 nan 0.000 0.490 328 I N -1.193 119.101 120.570 -0.460 0.000 3.334 328 I HA -0.014 4.155 4.170 -0.000 0.000 0.282 328 I C 1.266 177.294 176.117 -0.148 0.000 1.313 328 I CA 0.883 61.883 61.300 -0.499 0.000 1.396 328 I CB 0.136 37.738 38.000 -0.664 0.000 1.054 328 I HN -0.022 nan 8.210 nan 0.000 0.495 329 S N -0.010 115.610 115.700 -0.134 0.000 2.523 329 S HA 0.200 4.670 4.470 -0.000 0.000 0.217 329 S C 0.958 175.520 174.600 -0.065 0.000 0.996 329 S CA -0.352 57.802 58.200 -0.077 0.000 0.921 329 S CB 0.090 63.248 63.200 -0.071 0.000 0.829 329 S HN 0.352 nan 8.310 nan 0.000 0.495 330 K N 0.000 120.346 120.400 -0.089 0.000 2.780 330 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 330 K CA 0.000 56.241 56.287 -0.076 0.000 0.838 330 K CB 0.000 32.429 32.500 -0.118 0.000 1.064 330 K HN 0.000 nan 8.250 nan 0.000 0.543