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 7prc_1_H DATA FIRST_RESID 2 DATA SEQUENCE YHGALAQHLD IAQLVWYAQW LVIWTVVLLY LRREDRREGY PLVEPLGLVK DATA SEQUENCE LAPEDGQVYE LPYPKTFVLP HGGTVTVPRR RPETRELKLA QTDGFEGAPL DATA SEQUENCE QPTGNPLVDA VGPASYAERA EVVDATVDGK AKIVPLRVAT DFSIAEGDVD DATA SEQUENCE PRGLPVVAAD GVEAGTVTDL WVDRSEHYFR YLELSVAGSA RTALIPLGFC DATA SEQUENCE DVKKDKIVVT SILSEQFANV PRLQSRDQIT LREEDKVSAY YAGGLLYATP DATA SEQUENCE ERAESLL 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 2 Y HA 0.000 nan 4.550 nan 0.000 0.201 2 Y C 0.000 175.864 175.900 -0.060 0.000 1.272 2 Y CA 0.000 58.062 58.100 -0.063 0.000 1.940 2 Y CB 0.000 38.462 38.460 0.004 0.000 1.050 3 H N 1.822 120.986 119.070 0.157 0.000 3.004 3 H HA 0.321 4.877 4.556 0.000 0.000 0.316 3 H C 1.159 176.544 175.328 0.094 0.000 1.014 3 H CA 1.920 58.025 56.048 0.095 0.000 1.454 3 H CB 0.730 30.532 29.762 0.068 0.000 1.472 3 H HN 1.018 nan 8.280 nan 0.000 0.571 4 G N 2.143 111.052 108.800 0.182 0.000 2.308 4 G HA2 -0.281 3.679 3.960 0.000 0.000 0.221 4 G HA3 -0.281 3.679 3.960 0.000 0.000 0.221 4 G C 0.552 175.503 174.900 0.085 0.000 1.032 4 G CA -0.117 45.049 45.100 0.110 0.000 0.623 4 G HN 0.912 nan 8.290 nan 0.000 0.506 5 A N 0.822 123.706 122.820 0.107 0.000 2.545 5 A HA 0.642 4.962 4.320 0.000 0.000 0.253 5 A C 1.389 179.016 177.584 0.071 0.000 1.074 5 A CA 0.832 52.922 52.037 0.089 0.000 0.760 5 A CB 0.161 19.248 19.000 0.146 0.000 1.005 5 A HN 0.699 nan 8.150 nan 0.000 0.506 6 L N 1.183 122.440 121.223 0.057 0.000 2.362 6 L HA 0.393 4.733 4.340 0.000 0.000 0.204 6 L C 1.198 178.099 176.870 0.052 0.000 1.060 6 L CA 1.273 56.144 54.840 0.053 0.000 0.827 6 L CB -0.055 42.035 42.059 0.052 0.000 1.027 6 L HN 0.891 nan 8.230 nan 0.000 0.474 7 A N -2.312 120.542 122.820 0.057 0.000 2.573 7 A HA 0.246 4.566 4.320 0.000 0.000 0.310 7 A C 0.143 177.772 177.584 0.075 0.000 1.142 7 A CA -0.459 51.613 52.037 0.058 0.000 0.620 7 A CB 0.471 19.502 19.000 0.052 0.000 1.382 7 A HN -0.057 nan 8.150 nan 0.000 0.545 8 Q N -0.037 119.810 119.800 0.079 0.000 1.954 8 Q HA -0.220 4.120 4.340 0.000 0.000 0.215 8 Q C 0.399 176.499 176.000 0.167 0.000 1.026 8 Q CA 2.448 58.309 55.803 0.098 0.000 0.881 8 Q CB -0.272 28.514 28.738 0.080 0.000 0.977 8 Q HN 0.757 nan 8.270 nan 0.000 0.416 9 H N -1.121 117.965 119.070 0.027 0.000 2.591 9 H HA 0.421 4.977 4.556 0.000 0.000 0.241 9 H C -1.019 174.328 175.328 0.032 0.000 1.292 9 H CA -0.220 55.840 56.048 0.021 0.000 1.022 9 H CB -0.245 29.526 29.762 0.015 0.000 1.875 9 H HN 0.062 nan 8.280 nan 0.000 0.570 10 L N 2.377 123.618 121.223 0.030 0.000 2.385 10 L HA 0.335 4.675 4.340 0.000 0.000 0.273 10 L C -1.464 175.411 176.870 0.007 0.000 0.990 10 L CA -0.664 54.189 54.840 0.022 0.000 0.821 10 L CB 1.944 44.040 42.059 0.061 0.000 1.279 10 L HN 0.500 nan 8.230 nan 0.000 0.412 11 D N 2.890 123.292 120.400 0.003 0.000 2.602 11 D HA 0.320 4.960 4.640 0.000 0.000 0.236 11 D C 0.967 177.289 176.300 0.036 0.000 1.209 11 D CA -0.827 53.179 54.000 0.010 0.000 0.831 11 D CB 1.117 41.897 40.800 -0.033 0.000 1.478 11 D HN 0.184 nan 8.370 nan 0.000 0.438 12 I N 0.885 121.481 120.570 0.043 0.000 2.074 12 I HA -0.359 3.811 4.170 0.000 0.000 0.238 12 I C 2.544 178.692 176.117 0.051 0.000 1.037 12 I CA 2.345 63.676 61.300 0.052 0.000 1.301 12 I CB -1.801 36.227 38.000 0.046 0.000 1.016 12 I HN 0.768 nan 8.210 nan 0.000 0.400 13 A N 0.380 123.216 122.820 0.026 0.000 2.032 13 A HA -0.272 4.048 4.320 0.000 0.000 0.221 13 A C 2.331 179.936 177.584 0.035 0.000 1.165 13 A CA 2.115 54.164 52.037 0.020 0.000 0.645 13 A CB -0.841 18.150 19.000 -0.014 0.000 0.807 13 A HN 0.747 nan 8.150 nan 0.000 0.453 14 Q N -0.361 119.453 119.800 0.024 0.000 2.172 14 Q HA -0.025 4.315 4.340 0.000 0.000 0.200 14 Q C 1.824 177.923 176.000 0.166 0.000 0.964 14 Q CA 1.251 57.070 55.803 0.027 0.000 0.855 14 Q CB -0.318 28.423 28.738 0.005 0.000 0.918 14 Q HN 0.613 nan 8.270 nan 0.000 0.444 15 L N 0.445 121.800 121.223 0.219 0.000 2.109 15 L HA -0.094 4.246 4.340 0.000 0.000 0.207 15 L C 2.429 179.456 176.870 0.261 0.000 1.086 15 L CA 0.551 55.586 54.840 0.325 0.000 0.760 15 L CB -0.310 41.874 42.059 0.207 0.000 0.910 15 L HN 0.118 nan 8.230 nan 0.000 0.437 16 V N -1.128 118.883 119.914 0.161 0.000 2.490 16 V HA -0.283 3.837 4.120 0.000 0.000 0.250 16 V C 2.095 178.265 176.094 0.126 0.000 1.061 16 V CA 1.684 64.053 62.300 0.116 0.000 1.064 16 V CB -0.648 31.217 31.823 0.070 0.000 0.670 16 V HN 0.593 nan 8.190 nan 0.000 0.461 17 W N 0.323 121.569 121.300 -0.089 0.000 2.338 17 W HA -0.210 4.451 4.660 0.000 0.000 0.304 17 W C 2.362 178.848 176.519 -0.055 0.000 1.212 17 W CA 1.611 58.864 57.345 -0.153 0.000 1.264 17 W CB -0.462 28.845 29.460 -0.256 0.000 1.142 17 W HN 0.331 nan 8.180 nan 0.000 0.512 18 Y N 0.024 120.497 120.300 0.289 0.000 2.242 18 Y HA -0.097 4.453 4.550 0.000 0.000 0.291 18 Y C 2.545 178.496 175.900 0.086 0.000 1.137 18 Y CA 1.774 59.975 58.100 0.169 0.000 1.181 18 Y CB -1.511 37.067 38.460 0.197 0.000 0.989 18 Y HN 0.022 nan 8.280 nan 0.000 0.527 19 A N -0.267 122.673 122.820 0.199 0.000 1.898 19 A HA -0.247 4.073 4.320 0.000 0.000 0.216 19 A C 2.172 179.761 177.584 0.008 0.000 1.181 19 A CA 1.688 53.787 52.037 0.103 0.000 0.620 19 A CB -0.750 18.296 19.000 0.076 0.000 0.819 19 A HN 0.452 nan 8.150 nan 0.000 0.442 20 Q N -1.137 118.604 119.800 -0.098 0.000 2.084 20 Q HA -0.206 4.134 4.340 0.000 0.000 0.202 20 Q C 1.786 177.572 176.000 -0.357 0.000 0.978 20 Q CA 2.083 57.730 55.803 -0.260 0.000 0.844 20 Q CB -0.449 28.066 28.738 -0.371 0.000 0.898 20 Q HN 0.749 nan 8.270 nan 0.000 0.426 21 W N -0.283 120.858 121.300 -0.264 0.000 2.355 21 W HA -0.163 4.497 4.660 0.000 0.000 0.309 21 W C 1.856 178.350 176.519 -0.042 0.000 1.206 21 W CA 0.536 57.744 57.345 -0.230 0.000 1.284 21 W CB -0.215 29.072 29.460 -0.289 0.000 1.145 21 W HN 0.238 nan 8.180 nan 0.000 0.502 22 L N -0.587 120.801 121.223 0.275 0.000 2.012 22 L HA -0.238 4.102 4.340 0.000 0.000 0.210 22 L C 2.273 179.228 176.870 0.143 0.000 1.073 22 L CA 1.433 56.409 54.840 0.227 0.000 0.748 22 L CB -1.291 40.862 42.059 0.156 0.000 0.891 22 L HN -0.185 nan 8.230 nan 0.000 0.431 23 V N -0.499 119.442 119.914 0.044 0.000 2.407 23 V HA -0.304 3.816 4.120 0.000 0.000 0.248 23 V C 2.276 178.351 176.094 -0.033 0.000 1.055 23 V CA 1.825 64.122 62.300 -0.005 0.000 1.049 23 V CB -0.334 31.458 31.823 -0.052 0.000 0.662 23 V HN 0.350 nan 8.190 nan 0.000 0.455 24 I N -1.681 118.827 120.570 -0.104 0.000 2.202 24 I HA -0.248 3.922 4.170 0.000 0.000 0.242 24 I C 2.318 178.347 176.117 -0.146 0.000 1.091 24 I CA 1.974 63.141 61.300 -0.221 0.000 1.368 24 I CB -0.295 37.435 38.000 -0.451 0.000 1.058 24 I HN 0.350 nan 8.210 nan 0.000 0.410 25 W N 0.775 122.146 121.300 0.118 0.000 2.436 25 W HA -0.148 4.512 4.660 0.000 0.000 0.284 25 W C 2.718 179.274 176.519 0.061 0.000 1.225 25 W CA 0.908 58.311 57.345 0.097 0.000 1.271 25 W CB -0.624 28.893 29.460 0.095 0.000 1.114 25 W HN 0.000 nan 8.180 nan 0.000 0.559 26 T N 0.549 115.262 114.554 0.265 0.000 2.607 26 T HA -0.246 4.104 4.350 0.000 0.000 0.267 26 T C 1.775 176.562 174.700 0.144 0.000 1.049 26 T CA 1.991 64.188 62.100 0.162 0.000 1.162 26 T CB -0.890 68.040 68.868 0.103 0.000 0.863 26 T HN -0.102 nan 8.240 nan 0.000 0.424 27 V N 0.918 120.893 119.914 0.102 0.000 2.427 27 V HA -0.121 3.999 4.120 0.000 0.000 0.248 27 V C 2.630 178.824 176.094 0.166 0.000 1.051 27 V CA 1.178 63.547 62.300 0.115 0.000 1.048 27 V CB -0.649 31.201 31.823 0.044 0.000 0.666 27 V HN 0.295 nan 8.190 nan 0.000 0.456 28 V N -0.387 119.602 119.914 0.125 0.000 2.244 28 V HA -0.208 3.912 4.120 0.000 0.000 0.244 28 V C 2.238 178.437 176.094 0.175 0.000 1.042 28 V CA 2.020 64.397 62.300 0.129 0.000 1.006 28 V CB -0.372 31.493 31.823 0.071 0.000 0.641 28 V HN 0.409 nan 8.190 nan 0.000 0.446 29 L N -1.265 120.102 121.223 0.241 0.000 2.072 29 L HA -0.089 4.251 4.340 0.000 0.000 0.205 29 L C 2.166 179.100 176.870 0.106 0.000 1.079 29 L CA 1.094 56.038 54.840 0.173 0.000 0.752 29 L CB -0.267 41.898 42.059 0.177 0.000 0.906 29 L HN 0.291 nan 8.230 nan 0.000 0.436 30 L N -2.488 118.812 121.223 0.128 0.000 2.477 30 L HA -0.032 4.308 4.340 0.000 0.000 0.220 30 L C 1.666 178.627 176.870 0.151 0.000 1.106 30 L CA 1.129 56.032 54.840 0.106 0.000 0.851 30 L CB -0.211 41.908 42.059 0.099 0.000 0.994 30 L HN 0.160 nan 8.230 nan 0.000 0.462 31 Y N -1.351 118.963 120.300 0.024 0.000 2.624 31 Y HA 0.146 4.696 4.550 0.000 0.000 0.260 31 Y C 2.027 177.931 175.900 0.006 0.000 1.090 31 Y CA 0.748 58.855 58.100 0.013 0.000 1.347 31 Y CB -0.166 38.302 38.460 0.013 0.000 1.349 31 Y HN -0.098 nan 8.280 nan 0.000 0.502 32 L N 0.225 121.386 121.223 -0.105 0.000 2.017 32 L HA -0.195 4.145 4.340 0.000 0.000 0.208 32 L C 2.416 179.194 176.870 -0.154 0.000 1.073 32 L CA 1.255 55.971 54.840 -0.206 0.000 0.745 32 L CB -0.504 41.537 42.059 -0.030 0.000 0.894 32 L HN 0.091 nan 8.230 nan 0.000 0.432 33 R N 0.149 120.615 120.500 -0.058 0.000 2.249 33 R HA -0.118 4.222 4.340 0.000 0.000 0.230 33 R C 2.256 178.485 176.300 -0.118 0.000 1.121 33 R CA 1.163 57.231 56.100 -0.053 0.000 0.997 33 R CB -0.535 29.770 30.300 0.008 0.000 0.867 33 R HN 0.405 nan 8.270 nan 0.000 0.465 34 R N -0.284 120.128 120.500 -0.146 0.000 2.128 34 R HA 0.028 4.368 4.340 0.000 0.000 0.211 34 R C 1.809 177.981 176.300 -0.213 0.000 1.067 34 R CA 0.209 56.203 56.100 -0.178 0.000 1.010 34 R CB 0.067 30.292 30.300 -0.126 0.000 0.922 34 R HN -0.003 nan 8.270 nan 0.000 0.457 35 E N 1.282 121.316 120.200 -0.277 0.000 2.114 35 E HA -0.224 4.126 4.350 0.000 0.000 0.199 35 E C 1.226 177.728 176.600 -0.162 0.000 1.008 35 E CA 1.361 57.609 56.400 -0.253 0.000 0.810 35 E CB -0.308 29.163 29.700 -0.383 0.000 0.739 35 E HN 0.328 nan 8.360 nan 0.000 0.456 36 D N -0.025 120.283 120.400 -0.154 0.000 2.354 36 D HA -0.139 4.501 4.640 0.000 0.000 0.216 36 D C 1.166 177.392 176.300 -0.122 0.000 0.970 36 D CA 0.627 54.568 54.000 -0.098 0.000 0.905 36 D CB -0.139 40.619 40.800 -0.071 0.000 0.903 36 D HN 0.153 nan 8.370 nan 0.000 0.508 37 R N 0.008 120.361 120.500 -0.245 0.000 2.507 37 R HA 0.237 4.577 4.340 0.000 0.000 0.298 37 R C 1.573 177.776 176.300 -0.161 0.000 0.999 37 R CA -0.218 55.610 56.100 -0.453 0.000 1.082 37 R CB 0.503 30.257 30.300 -0.909 0.000 1.246 37 R HN -0.010 nan 8.270 nan 0.000 0.553 38 R N 0.661 121.128 120.500 -0.057 0.000 2.285 38 R HA -0.006 4.334 4.340 0.000 0.000 0.213 38 R C -0.143 176.210 176.300 0.088 0.000 1.068 38 R CA 0.881 56.990 56.100 0.015 0.000 1.004 38 R CB 0.198 30.506 30.300 0.014 0.000 0.873 38 R HN 0.122 nan 8.270 nan 0.000 0.467 39 E N -0.539 119.744 120.200 0.140 0.000 2.260 39 E HA 0.259 4.609 4.350 0.000 0.000 0.266 39 E C 0.086 176.812 176.600 0.210 0.000 0.887 39 E CA -0.137 56.352 56.400 0.148 0.000 0.777 39 E CB 1.980 31.746 29.700 0.109 0.000 1.205 39 E HN 0.214 nan 8.360 nan 0.000 0.414 40 G N 2.457 111.338 108.800 0.134 0.000 2.213 40 G HA2 -0.259 3.701 3.960 0.000 0.000 0.226 40 G HA3 -0.259 3.701 3.960 0.000 0.000 0.226 40 G C -0.356 174.457 174.900 -0.144 0.000 0.992 40 G CA -0.266 44.840 45.100 0.009 0.000 0.632 40 G HN 0.380 nan 8.290 nan 0.000 0.511 41 Y N 1.877 122.176 120.300 -0.002 0.000 2.352 41 Y HA 0.599 5.149 4.550 0.000 0.000 0.326 41 Y C -1.598 174.296 175.900 -0.009 0.000 1.166 41 Y CA -2.207 55.888 58.100 -0.008 0.000 1.182 41 Y CB 0.966 39.419 38.460 -0.011 0.000 1.216 41 Y HN 0.026 nan 8.280 nan 0.000 0.474 42 P HA 0.271 nan 4.420 nan 0.000 0.282 42 P C -0.782 176.429 177.300 -0.149 0.000 1.259 42 P CA -0.719 62.395 63.100 0.024 0.000 0.826 42 P CB 0.804 32.528 31.700 0.041 0.000 1.064 43 L N 0.660 121.730 121.223 -0.255 0.000 2.573 43 L HA 0.056 4.396 4.340 0.000 0.000 0.290 43 L C 0.932 177.725 176.870 -0.129 0.000 1.247 43 L CA 0.011 54.703 54.840 -0.247 0.000 0.876 43 L CB -0.268 41.672 42.059 -0.197 0.000 1.123 43 L HN 0.222 nan 8.230 nan 0.000 0.505 44 V N 0.215 120.059 119.914 -0.116 0.000 2.834 44 V HA 0.687 4.807 4.120 0.000 0.000 0.313 44 V C -0.185 175.872 176.094 -0.062 0.000 1.060 44 V CA -0.577 61.678 62.300 -0.075 0.000 0.989 44 V CB 1.916 33.698 31.823 -0.068 0.000 1.041 44 V HN 0.913 nan 8.190 nan 0.000 0.459 45 E N 0.910 121.082 120.200 -0.047 0.000 2.425 45 E HA 0.519 4.869 4.350 0.000 0.000 0.272 45 E C -2.717 173.865 176.600 -0.030 0.000 1.061 45 E CA -1.503 54.875 56.400 -0.037 0.000 0.877 45 E CB 1.186 30.868 29.700 -0.030 0.000 1.590 45 E HN 0.760 nan 8.360 nan 0.000 0.462 46 P HA 0.210 nan 4.420 nan 0.000 0.275 46 P C -0.921 176.369 177.300 -0.017 0.000 1.270 46 P CA -0.179 62.909 63.100 -0.019 0.000 0.791 46 P CB 0.378 32.070 31.700 -0.013 0.000 1.089 47 L N -0.520 120.694 121.223 -0.014 0.000 2.334 47 L HA 0.584 4.924 4.340 0.000 0.000 0.273 47 L C 0.799 177.663 176.870 -0.010 0.000 1.013 47 L CA -0.840 53.992 54.840 -0.013 0.000 0.816 47 L CB 1.596 43.648 42.059 -0.012 0.000 1.278 47 L HN 0.432 nan 8.230 nan 0.000 0.431 48 G N 1.483 110.278 108.800 -0.009 0.000 2.372 48 G HA2 0.431 4.391 3.960 0.000 0.000 0.283 48 G HA3 0.431 4.391 3.960 0.000 0.000 0.283 48 G C 0.784 175.680 174.900 -0.007 0.000 1.177 48 G CA -0.555 44.541 45.100 -0.007 0.000 0.842 48 G HN 0.643 nan 8.290 nan 0.000 0.503 49 L N 1.503 122.723 121.223 -0.005 0.000 2.056 49 L HA 0.006 4.346 4.340 0.000 0.000 0.207 49 L C 0.467 177.334 176.870 -0.004 0.000 1.078 49 L CA 0.843 55.680 54.840 -0.005 0.000 0.749 49 L CB -0.447 41.610 42.059 -0.003 0.000 0.901 49 L HN 0.202 nan 8.230 nan 0.000 0.433 50 V N 0.212 120.123 119.914 -0.004 0.000 2.482 50 V HA 0.457 4.577 4.120 0.000 0.000 0.295 50 V C -0.666 175.424 176.094 -0.005 0.000 1.026 50 V CA -0.659 61.639 62.300 -0.004 0.000 0.856 50 V CB 1.688 33.508 31.823 -0.003 0.000 1.001 50 V HN 0.104 nan 8.190 nan 0.000 0.424 51 K N 3.750 124.146 120.400 -0.006 0.000 2.557 51 K HA 0.741 5.061 4.320 0.000 0.000 0.261 51 K C -0.875 175.720 176.600 -0.009 0.000 0.932 51 K CA -0.408 55.874 56.287 -0.008 0.000 0.829 51 K CB 1.968 34.462 32.500 -0.010 0.000 1.358 51 K HN 0.442 nan 8.250 nan 0.000 0.430 52 L N 1.554 122.771 121.223 -0.010 0.000 3.386 52 L HA 0.532 4.872 4.340 0.000 0.000 0.307 52 L C -0.413 176.449 176.870 -0.014 0.000 1.235 52 L CA -0.237 54.597 54.840 -0.010 0.000 1.056 52 L CB 1.508 43.563 42.059 -0.007 0.000 1.453 52 L HN 0.565 nan 8.230 nan 0.000 0.615 53 A N 0.025 122.834 122.820 -0.019 0.000 2.342 53 A HA 0.815 5.135 4.320 0.000 0.000 0.323 53 A C -2.293 175.269 177.584 -0.036 0.000 1.125 53 A CA -1.216 50.806 52.037 -0.026 0.000 0.785 53 A CB 0.294 19.276 19.000 -0.030 0.000 1.221 53 A HN -0.028 nan 8.150 nan 0.000 0.463 54 P HA 0.086 nan 4.420 nan 0.000 0.245 54 P C -0.146 177.099 177.300 -0.091 0.000 1.670 54 P CA 0.041 63.106 63.100 -0.058 0.000 1.146 54 P CB -0.388 31.278 31.700 -0.057 0.000 1.954 55 E N 1.658 121.814 120.200 -0.073 0.000 3.434 55 E HA -0.212 4.138 4.350 0.000 0.000 0.248 55 E C 0.475 176.977 176.600 -0.163 0.000 0.895 55 E CA 0.145 56.492 56.400 -0.087 0.000 0.953 55 E CB 0.198 29.864 29.700 -0.056 0.000 0.893 55 E HN 0.291 nan 8.360 nan 0.000 0.570 56 D N 3.496 123.772 120.400 -0.208 0.000 2.154 56 D HA -0.194 4.446 4.640 0.000 0.000 0.190 56 D C 1.693 177.546 176.300 -0.746 0.000 1.003 56 D CA 1.797 55.520 54.000 -0.462 0.000 0.849 56 D CB -0.260 40.376 40.800 -0.275 0.000 0.942 56 D HN 0.678 nan 8.370 nan 0.000 0.446 57 G N -0.180 108.433 108.800 -0.311 0.000 2.484 57 G HA2 -0.218 3.742 3.960 0.000 0.000 0.218 57 G HA3 -0.218 3.742 3.960 0.000 0.000 0.218 57 G C 1.289 176.144 174.900 -0.075 0.000 1.130 57 G CA 0.239 45.280 45.100 -0.098 0.000 0.784 57 G HN 0.320 nan 8.290 nan 0.000 0.543 58 Q N 0.114 119.852 119.800 -0.102 0.000 2.291 58 Q HA -0.027 4.313 4.340 0.000 0.000 0.205 58 Q C 2.557 178.507 176.000 -0.083 0.000 0.970 58 Q CA 0.947 56.723 55.803 -0.045 0.000 0.876 58 Q CB -0.145 28.572 28.738 -0.034 0.000 0.935 58 Q HN 0.449 nan 8.270 nan 0.000 0.455 59 V N -0.127 119.667 119.914 -0.200 0.000 2.346 59 V HA -0.207 3.913 4.120 0.000 0.000 0.244 59 V C 1.717 177.769 176.094 -0.071 0.000 1.037 59 V CA 1.451 63.642 62.300 -0.181 0.000 1.029 59 V CB -0.647 31.001 31.823 -0.291 0.000 0.663 59 V HN 0.251 nan 8.190 nan 0.000 0.454 60 Y N 1.716 121.980 120.300 -0.059 0.000 2.293 60 Y HA -0.131 4.419 4.550 0.000 0.000 0.291 60 Y C 2.552 178.402 175.900 -0.084 0.000 1.137 60 Y CA 0.992 59.050 58.100 -0.070 0.000 1.202 60 Y CB -0.796 37.638 38.460 -0.043 0.000 0.990 60 Y HN 0.534 nan 8.280 nan 0.000 0.537 61 E N 0.143 120.393 120.200 0.083 0.000 2.511 61 E HA 0.011 4.361 4.350 0.000 0.000 0.196 61 E C 0.090 176.628 176.600 -0.103 0.000 1.066 61 E CA 0.183 56.575 56.400 -0.014 0.000 0.871 61 E CB -0.185 29.503 29.700 -0.020 0.000 0.863 61 E HN 0.319 nan 8.360 nan 0.000 0.520 62 L N 2.423 123.588 121.223 -0.096 0.000 2.343 62 L HA 0.404 4.744 4.340 0.000 0.000 0.275 62 L C -1.886 174.889 176.870 -0.157 0.000 1.056 62 L CA -2.513 52.245 54.840 -0.136 0.000 0.804 62 L CB 0.860 42.860 42.059 -0.099 0.000 1.203 62 L HN -0.006 nan 8.230 nan 0.000 0.440 63 P HA 0.061 nan 4.420 nan 0.000 0.275 63 P C -1.120 176.091 177.300 -0.148 0.000 1.266 63 P CA -0.318 62.709 63.100 -0.121 0.000 0.793 63 P CB 0.441 32.100 31.700 -0.068 0.000 1.074 64 Y N -0.422 119.877 120.300 -0.002 0.000 2.336 64 Y HA 0.215 4.765 4.550 0.000 0.000 0.331 64 Y C -1.375 174.509 175.900 -0.026 0.000 1.211 64 Y CA -1.414 56.682 58.100 -0.006 0.000 1.346 64 Y CB -1.097 37.364 38.460 0.001 0.000 1.271 64 Y HN 0.276 nan 8.280 nan 0.000 0.538 65 P HA 0.064 nan 4.420 nan 0.000 0.269 65 P C -1.140 176.163 177.300 0.005 0.000 1.209 65 P CA -0.308 62.822 63.100 0.051 0.000 0.776 65 P CB 0.381 32.111 31.700 0.049 0.000 0.876 66 K N 0.256 120.605 120.400 -0.084 0.000 2.259 66 K HA 0.671 4.991 4.320 0.000 0.000 0.249 66 K C -1.140 175.303 176.600 -0.262 0.000 0.942 66 K CA -0.644 55.531 56.287 -0.187 0.000 0.816 66 K CB 1.225 33.550 32.500 -0.291 0.000 1.155 66 K HN 0.178 nan 8.250 nan 0.000 0.428 67 T N 2.930 117.347 114.554 -0.229 0.000 2.792 67 T HA 0.408 4.758 4.350 0.000 0.000 0.280 67 T C -1.056 173.573 174.700 -0.119 0.000 0.990 67 T CA -0.508 61.507 62.100 -0.143 0.000 0.960 67 T CB 0.142 68.990 68.868 -0.032 0.000 0.939 67 T HN 0.348 nan 8.240 nan 0.000 0.439 68 F N 2.699 122.663 119.950 0.024 0.000 2.411 68 F HA 0.443 4.970 4.527 0.000 0.000 0.350 68 F C 0.643 176.452 175.800 0.016 0.000 1.114 68 F CA -1.165 56.846 58.000 0.019 0.000 1.135 68 F CB 1.001 40.014 39.000 0.022 0.000 1.120 68 F HN 0.301 nan 8.300 nan 0.000 0.495 69 V N 5.329 125.359 119.914 0.193 0.000 2.364 69 V HA 0.510 4.630 4.120 0.000 0.000 0.272 69 V C -0.330 175.810 176.094 0.077 0.000 1.036 69 V CA -0.733 61.632 62.300 0.108 0.000 0.880 69 V CB 0.519 32.381 31.823 0.065 0.000 0.991 69 V HN 0.644 nan 8.190 nan 0.000 0.460 70 L N 7.485 128.743 121.223 0.059 0.000 2.436 70 L HA 0.412 4.752 4.340 0.000 0.000 0.265 70 L C -0.815 176.040 176.870 -0.026 0.000 1.168 70 L CA -1.486 53.366 54.840 0.021 0.000 0.815 70 L CB 1.076 43.160 42.059 0.042 0.000 1.109 70 L HN 0.477 nan 8.230 nan 0.000 0.462 71 P HA -0.119 nan 4.420 nan 0.000 0.220 71 P C 0.661 177.730 177.300 -0.385 0.000 1.152 71 P CA 1.371 64.310 63.100 -0.269 0.000 0.812 71 P CB 0.236 31.703 31.700 -0.387 0.000 0.792 72 H N -0.567 118.516 119.070 0.021 0.000 2.469 72 H HA 0.475 5.031 4.556 0.000 0.000 0.286 72 H C 0.974 176.316 175.328 0.023 0.000 1.106 72 H CA 0.453 56.514 56.048 0.022 0.000 1.055 72 H CB 0.287 30.061 29.762 0.021 0.000 1.618 72 H HN 0.175 nan 8.280 nan 0.000 0.559 73 G N -0.261 108.583 108.800 0.074 0.000 2.570 73 G HA2 0.241 4.201 3.960 0.000 0.000 0.686 73 G HA3 0.241 4.201 3.960 0.000 0.000 0.686 73 G C 0.086 175.023 174.900 0.061 0.000 1.257 73 G CA -0.392 44.744 45.100 0.061 0.000 0.846 73 G HN 0.817 nan 8.290 nan 0.000 0.627 74 G N -1.336 107.495 108.800 0.052 0.000 2.698 74 G HA2 0.506 4.466 3.960 0.000 0.000 0.225 74 G HA3 0.506 4.466 3.960 0.000 0.000 0.225 74 G C 0.380 175.317 174.900 0.062 0.000 1.345 74 G CA 0.898 46.031 45.100 0.054 0.000 0.871 74 G HN 3.134 nan 8.290 nan 0.000 0.540 75 T N -4.207 110.390 114.554 0.071 0.000 2.739 75 T HA 0.804 5.154 4.350 0.000 0.000 0.303 75 T C -0.979 173.787 174.700 0.110 0.000 1.389 75 T CA -0.118 62.039 62.100 0.095 0.000 1.001 75 T CB 2.023 70.938 68.868 0.079 0.000 1.436 75 T HN 1.987 nan 8.240 nan 0.000 0.500 76 V N 0.549 120.559 119.914 0.160 0.000 2.851 76 V HA 0.671 4.791 4.120 0.000 0.000 0.307 76 V C -0.678 175.522 176.094 0.176 0.000 1.129 76 V CA -0.772 61.634 62.300 0.177 0.000 0.932 76 V CB 2.216 34.176 31.823 0.228 0.000 1.024 76 V HN 1.196 nan 8.190 nan 0.000 0.426 77 T N 3.923 118.543 114.554 0.110 0.000 2.792 77 T HA 0.746 5.096 4.350 0.000 0.000 0.280 77 T C -0.486 174.248 174.700 0.057 0.000 0.990 77 T CA -0.560 61.569 62.100 0.048 0.000 0.960 77 T CB 1.617 70.504 68.868 0.031 0.000 0.939 77 T HN 0.873 nan 8.240 nan 0.000 0.439 78 V N 1.448 121.370 119.914 0.013 0.000 2.925 78 V HA 0.808 4.928 4.120 0.000 0.000 0.311 78 V C -2.884 173.207 176.094 -0.005 0.000 1.104 78 V CA -3.111 59.211 62.300 0.037 0.000 0.954 78 V CB 1.860 33.741 31.823 0.097 0.000 1.022 78 V HN 0.545 nan 8.190 nan 0.000 0.427 79 P HA 0.475 nan 4.420 nan 0.000 0.272 79 P C -0.892 176.436 177.300 0.046 0.000 1.240 79 P CA -0.206 62.920 63.100 0.043 0.000 0.791 79 P CB 0.659 32.384 31.700 0.041 0.000 0.978 80 R N -1.026 119.507 120.500 0.056 0.000 2.690 80 R HA 0.503 4.843 4.340 0.000 0.000 0.269 80 R C -1.042 175.286 176.300 0.046 0.000 1.037 80 R CA -1.133 54.996 56.100 0.048 0.000 0.877 80 R CB 1.095 31.424 30.300 0.049 0.000 1.255 80 R HN 0.227 nan 8.270 nan 0.000 0.467 81 R N 1.564 122.086 120.500 0.036 0.000 2.267 81 R HA 0.250 4.590 4.340 0.000 0.000 0.319 81 R C -0.507 175.808 176.300 0.024 0.000 1.067 81 R CA -0.114 56.002 56.100 0.027 0.000 0.936 81 R CB 0.651 30.962 30.300 0.019 0.000 1.006 81 R HN 0.540 nan 8.270 nan 0.000 0.452 82 R N 4.862 125.374 120.500 0.020 0.000 2.644 82 R HA 0.248 4.588 4.340 0.000 0.000 0.271 82 R C -2.324 173.979 176.300 0.004 0.000 1.687 82 R CA -1.484 54.627 56.100 0.019 0.000 1.655 82 R CB 1.290 31.608 30.300 0.029 0.000 1.285 82 R HN 0.516 nan 8.270 nan 0.000 0.643 83 P HA 0.160 nan 4.420 nan 0.000 0.281 83 P C -0.703 176.587 177.300 -0.015 0.000 1.249 83 P CA -0.465 62.627 63.100 -0.013 0.000 0.810 83 P CB 0.945 32.638 31.700 -0.012 0.000 1.008 84 E N 1.186 121.370 120.200 -0.027 0.000 1.996 84 E HA 0.084 4.434 4.350 0.000 0.000 0.280 84 E C 0.657 177.240 176.600 -0.029 0.000 1.092 84 E CA 0.076 56.455 56.400 -0.034 0.000 0.862 84 E CB 0.398 30.066 29.700 -0.052 0.000 1.066 84 E HN 0.470 nan 8.360 nan 0.000 0.396 85 T N 0.904 115.447 114.554 -0.019 0.000 2.812 85 T HA -0.138 4.212 4.350 0.000 0.000 0.264 85 T C 1.274 175.964 174.700 -0.017 0.000 1.042 85 T CA 0.209 62.301 62.100 -0.013 0.000 1.140 85 T CB 0.076 68.943 68.868 -0.002 0.000 0.870 85 T HN 0.351 nan 8.240 nan 0.000 0.445 86 R N 2.327 122.814 120.500 -0.021 0.000 2.566 86 R HA -0.050 4.290 4.340 0.000 0.000 0.273 86 R C -0.424 175.857 176.300 -0.032 0.000 0.981 86 R CA 0.236 56.322 56.100 -0.023 0.000 1.091 86 R CB 0.274 30.550 30.300 -0.040 0.000 0.924 86 R HN 0.232 nan 8.270 nan 0.000 0.411 87 E N 4.355 124.541 120.200 -0.023 0.000 2.366 87 E HA 0.132 4.482 4.350 0.000 0.000 0.266 87 E C -0.437 176.142 176.600 -0.034 0.000 1.051 87 E CA -0.204 56.181 56.400 -0.025 0.000 0.884 87 E CB 0.885 30.574 29.700 -0.017 0.000 1.006 87 E HN 0.456 nan 8.360 nan 0.000 0.417 88 L N 2.297 123.497 121.223 -0.038 0.000 2.325 88 L HA 0.320 4.660 4.340 0.000 0.000 0.281 88 L C 0.197 177.043 176.870 -0.041 0.000 1.004 88 L CA -0.751 54.062 54.840 -0.044 0.000 0.823 88 L CB 1.281 43.310 42.059 -0.050 0.000 1.236 88 L HN 0.170 nan 8.230 nan 0.000 0.415 89 K N 4.795 125.169 120.400 -0.043 0.000 2.307 89 K HA 0.510 4.830 4.320 0.000 0.000 0.240 89 K C -1.108 175.460 176.600 -0.053 0.000 1.214 89 K CA 0.311 56.571 56.287 -0.046 0.000 1.149 89 K CB -0.106 32.364 32.500 -0.049 0.000 1.668 89 K HN 0.390 nan 8.250 nan 0.000 0.314 90 L N 0.530 121.726 121.223 -0.045 0.000 2.409 90 L HA 0.729 5.069 4.340 0.000 0.000 0.262 90 L C -0.861 175.985 176.870 -0.040 0.000 0.992 90 L CA -1.178 53.636 54.840 -0.043 0.000 0.817 90 L CB 2.239 44.274 42.059 -0.039 0.000 1.350 90 L HN 0.242 nan 8.230 nan 0.000 0.411 91 A N 1.925 124.722 122.820 -0.038 0.000 2.393 91 A HA 0.615 4.935 4.320 0.000 0.000 0.306 91 A C -0.879 176.680 177.584 -0.042 0.000 1.050 91 A CA -0.673 51.342 52.037 -0.036 0.000 0.724 91 A CB 1.573 20.554 19.000 -0.031 0.000 1.248 91 A HN 0.621 nan 8.150 nan 0.000 0.424 92 Q N 2.039 121.811 119.800 -0.046 0.000 2.274 92 Q HA 0.062 4.402 4.340 0.000 0.000 0.280 92 Q C 0.649 176.618 176.000 -0.051 0.000 1.047 92 Q CA 0.775 56.539 55.803 -0.063 0.000 0.907 92 Q CB 0.037 28.736 28.738 -0.065 0.000 1.171 92 Q HN 0.854 nan 8.270 nan 0.000 0.381 93 T N -0.610 113.905 114.554 -0.065 0.000 3.043 93 T HA 0.043 4.393 4.350 0.000 0.000 0.263 93 T C 0.013 174.707 174.700 -0.011 0.000 1.094 93 T CA 1.121 63.200 62.100 -0.034 0.000 1.127 93 T CB 0.260 69.109 68.868 -0.032 0.000 0.905 93 T HN 0.666 nan 8.240 nan 0.000 0.490 94 D N -1.776 118.601 120.400 -0.037 0.000 2.921 94 D HA 0.586 5.226 4.640 0.000 0.000 0.329 94 D C 1.131 177.444 176.300 0.021 0.000 1.293 94 D CA -0.085 53.947 54.000 0.053 0.000 0.964 94 D CB 0.581 41.513 40.800 0.219 0.000 1.435 94 D HN -0.031 nan 8.370 nan 0.000 0.548 95 G N -0.454 108.453 108.800 0.178 0.000 2.508 95 G HA2 0.100 4.060 3.960 0.000 0.000 0.212 95 G HA3 0.100 4.060 3.960 0.000 0.000 0.212 95 G C 0.420 175.391 174.900 0.119 0.000 1.206 95 G CA 0.350 45.534 45.100 0.141 0.000 0.822 95 G HN 0.438 nan 8.290 nan 0.000 0.550 96 F N 1.019 120.966 119.950 -0.005 0.000 2.650 96 F HA 0.203 4.730 4.527 0.000 0.000 0.355 96 F C 1.294 177.090 175.800 -0.006 0.000 1.163 96 F CA -0.562 57.434 58.000 -0.005 0.000 1.374 96 F CB 0.220 39.217 39.000 -0.004 0.000 1.065 96 F HN 0.293 nan 8.300 nan 0.000 0.616 97 E N 1.393 121.611 120.200 0.029 0.000 2.338 97 E HA -0.072 4.278 4.350 0.000 0.000 0.197 97 E C 2.207 178.714 176.600 -0.154 0.000 1.007 97 E CA 0.820 57.172 56.400 -0.080 0.000 0.849 97 E CB -0.432 29.261 29.700 -0.011 0.000 0.774 97 E HN 1.039 nan 8.360 nan 0.000 0.506 98 G N 1.201 109.953 108.800 -0.079 0.000 2.450 98 G HA2 -0.189 3.771 3.960 0.000 0.000 0.220 98 G HA3 -0.189 3.771 3.960 0.000 0.000 0.220 98 G C 0.681 175.305 174.900 -0.460 0.000 1.130 98 G CA 0.561 45.623 45.100 -0.063 0.000 0.760 98 G HN 0.369 nan 8.290 nan 0.000 0.557 99 A N 1.498 123.649 122.820 -1.116 0.000 2.511 99 A HA 0.495 4.815 4.320 0.000 0.000 0.242 99 A C -1.484 175.881 177.584 -0.365 0.000 1.069 99 A CA -0.828 50.677 52.037 -0.886 0.000 0.763 99 A CB 0.159 18.576 19.000 -0.972 0.000 1.001 99 A HN 0.276 nan 8.150 nan 0.000 0.498 100 P HA 0.330 nan 4.420 nan 0.000 0.274 100 P C -0.676 176.564 177.300 -0.099 0.000 1.231 100 P CA -0.103 62.928 63.100 -0.114 0.000 0.790 100 P CB 0.564 32.229 31.700 -0.059 0.000 0.951 101 L N 1.009 122.192 121.223 -0.066 0.000 2.399 101 L HA 0.445 4.785 4.340 0.000 0.000 0.265 101 L C 0.851 177.712 176.870 -0.016 0.000 1.089 101 L CA -0.629 54.182 54.840 -0.048 0.000 0.802 101 L CB 0.333 42.365 42.059 -0.044 0.000 1.180 101 L HN 0.395 nan 8.230 nan 0.000 0.454 102 Q N 1.991 121.781 119.800 -0.017 0.000 2.342 102 Q HA 0.432 4.772 4.340 0.000 0.000 0.267 102 Q C -2.478 173.503 176.000 -0.031 0.000 1.038 102 Q CA -1.947 53.853 55.803 -0.004 0.000 0.832 102 Q CB 2.531 31.264 28.738 -0.009 0.000 1.323 102 Q HN 0.273 nan 8.270 nan 0.000 0.448 103 P HA -0.014 nan 4.420 nan 0.000 0.271 103 P C -0.009 177.233 177.300 -0.097 0.000 1.216 103 P CA 0.148 63.178 63.100 -0.117 0.000 0.771 103 P CB 0.984 32.527 31.700 -0.262 0.000 0.864 104 T N -0.520 113.985 114.554 -0.081 0.000 3.060 104 T HA 0.325 4.675 4.350 0.000 0.000 0.249 104 T C 0.978 175.637 174.700 -0.068 0.000 1.079 104 T CA 0.419 62.481 62.100 -0.063 0.000 1.013 104 T CB -0.005 68.835 68.868 -0.046 0.000 0.975 104 T HN 0.475 nan 8.240 nan 0.000 0.518 105 G N 1.247 109.993 108.800 -0.090 0.000 3.214 105 G HA2 0.409 4.369 3.960 0.000 0.000 0.188 105 G HA3 0.409 4.369 3.960 0.000 0.000 0.188 105 G C -1.300 173.528 174.900 -0.120 0.000 1.126 105 G CA -0.733 44.316 45.100 -0.085 0.000 0.796 105 G HN 0.234 nan 8.290 nan 0.000 0.631 106 N N 1.886 120.524 118.700 -0.104 0.000 2.437 106 N HA 0.284 5.024 4.740 0.000 0.000 0.243 106 N C -1.304 174.110 175.510 -0.160 0.000 1.041 106 N CA -2.157 50.815 53.050 -0.129 0.000 0.940 106 N CB 1.908 40.352 38.487 -0.071 0.000 1.133 106 N HN 0.019 nan 8.380 nan 0.000 0.506 107 P HA -0.103 nan 4.420 nan 0.000 0.223 107 P C 1.514 178.713 177.300 -0.169 0.000 1.151 107 P CA 0.721 63.644 63.100 -0.296 0.000 0.787 107 P CB 0.603 31.884 31.700 -0.698 0.000 0.788 108 L N -0.634 120.481 121.223 -0.179 0.000 2.046 108 L HA -0.111 4.229 4.340 0.000 0.000 0.208 108 L C 2.564 179.455 176.870 0.036 0.000 1.077 108 L CA 1.542 56.272 54.840 -0.183 0.000 0.747 108 L CB -0.822 41.029 42.059 -0.346 0.000 0.896 108 L HN -0.103 nan 8.230 nan 0.000 0.432 109 V N -1.829 118.122 119.914 0.062 0.000 2.599 109 V HA -0.108 4.012 4.120 0.000 0.000 0.245 109 V C 1.879 178.008 176.094 0.058 0.000 1.046 109 V CA 0.970 63.332 62.300 0.103 0.000 1.065 109 V CB -0.524 31.338 31.823 0.064 0.000 0.703 109 V HN 0.276 nan 8.190 nan 0.000 0.464 110 D N 1.294 121.698 120.400 0.006 0.000 2.228 110 D HA -0.078 4.562 4.640 0.000 0.000 0.203 110 D C 1.380 177.692 176.300 0.021 0.000 0.988 110 D CA 1.497 55.494 54.000 -0.005 0.000 0.864 110 D CB -0.366 40.401 40.800 -0.054 0.000 0.928 110 D HN 0.611 nan 8.370 nan 0.000 0.469 111 A N -0.883 121.963 122.820 0.044 0.000 2.648 111 A HA -0.074 4.246 4.320 0.000 0.000 0.297 111 A C 0.404 177.988 177.584 -0.000 0.000 1.467 111 A CA 0.661 52.741 52.037 0.073 0.000 0.731 111 A CB -2.105 17.003 19.000 0.179 0.000 1.085 111 A HN 0.322 nan 8.150 nan 0.000 0.437 112 V N -2.869 117.047 119.914 0.002 0.000 3.113 112 V HA 1.008 5.128 4.120 0.000 0.000 0.316 112 V C 1.682 177.839 176.094 0.105 0.000 1.125 112 V CA -0.113 62.194 62.300 0.011 0.000 1.026 112 V CB 0.950 32.762 31.823 -0.019 0.000 1.080 112 V HN 2.575 nan 8.190 nan 0.000 0.444 113 G N 1.629 110.484 108.800 0.092 0.000 2.622 113 G HA2 -0.235 3.725 3.960 0.000 0.000 0.307 113 G HA3 -0.235 3.725 3.960 0.000 0.000 0.307 113 G C -1.203 173.741 174.900 0.075 0.000 1.226 113 G CA 0.661 45.829 45.100 0.113 0.000 0.997 113 G HN 0.814 nan 8.290 nan 0.000 0.551 114 P HA 0.225 nan 4.420 nan 0.000 0.228 114 P C 1.349 178.684 177.300 0.058 0.000 1.151 114 P CA 2.170 65.277 63.100 0.012 0.000 0.770 114 P CB -0.119 31.530 31.700 -0.085 0.000 0.786 115 A N -1.444 121.433 122.820 0.095 0.000 2.345 115 A HA 0.217 4.537 4.320 0.000 0.000 0.225 115 A C 0.883 178.527 177.584 0.100 0.000 1.243 115 A CA 0.109 52.193 52.037 0.079 0.000 0.875 115 A CB -0.490 18.547 19.000 0.061 0.000 0.929 115 A HN 0.055 nan 8.150 nan 0.000 0.502 116 S N 0.315 116.052 115.700 0.062 0.000 2.580 116 S HA 0.512 4.982 4.470 0.000 0.000 0.274 116 S C -0.330 174.298 174.600 0.047 0.000 1.329 116 S CA -0.245 57.945 58.200 -0.017 0.000 1.036 116 S CB 0.248 63.415 63.200 -0.055 0.000 0.919 116 S HN 0.527 nan 8.310 nan 0.000 0.515 117 Y N -0.231 120.091 120.300 0.035 0.000 2.587 117 Y HA 0.871 5.421 4.550 0.000 0.000 0.337 117 Y C -0.132 175.786 175.900 0.030 0.000 1.065 117 Y CA -1.763 56.360 58.100 0.038 0.000 1.126 117 Y CB 0.295 38.778 38.460 0.038 0.000 1.279 117 Y HN 0.615 nan 8.280 nan 0.000 0.489 118 A N 0.804 123.716 122.820 0.152 0.000 2.286 118 A HA 0.353 4.673 4.320 0.000 0.000 0.286 118 A C -0.033 177.652 177.584 0.169 0.000 1.097 118 A CA -0.861 51.223 52.037 0.079 0.000 0.821 118 A CB 0.174 19.227 19.000 0.088 0.000 1.076 118 A HN 0.784 nan 8.150 nan 0.000 0.490 119 E N 1.905 122.160 120.200 0.092 0.000 2.467 119 E HA 0.040 4.390 4.350 0.000 0.000 0.321 119 E C -0.062 176.606 176.600 0.112 0.000 1.388 119 E CA 0.109 56.585 56.400 0.127 0.000 1.508 119 E CB -0.268 29.472 29.700 0.068 0.000 1.250 119 E HN 0.426 nan 8.360 nan 0.000 0.500 120 R N 0.366 120.943 120.500 0.128 0.000 2.726 120 R HA 0.354 4.694 4.340 0.000 0.000 0.272 120 R C 0.503 176.844 176.300 0.068 0.000 1.097 120 R CA -0.418 55.734 56.100 0.086 0.000 1.198 120 R CB 0.449 30.798 30.300 0.081 0.000 1.114 120 R HN 0.220 nan 8.270 nan 0.000 0.550 121 A N 1.482 124.334 122.820 0.053 0.000 2.561 121 A HA -0.061 4.259 4.320 0.000 0.000 0.234 121 A C 0.222 177.826 177.584 0.033 0.000 1.055 121 A CA 0.138 52.201 52.037 0.043 0.000 0.756 121 A CB 0.127 19.151 19.000 0.040 0.000 0.986 121 A HN 0.601 nan 8.150 nan 0.000 0.505 122 E N 1.200 121.416 120.200 0.026 0.000 2.346 122 E HA 0.230 4.580 4.350 0.000 0.000 0.317 122 E C -0.176 176.432 176.600 0.013 0.000 1.404 122 E CA 0.137 56.544 56.400 0.012 0.000 1.534 122 E CB -0.454 29.250 29.700 0.007 0.000 1.309 122 E HN 0.585 nan 8.360 nan 0.000 0.499 123 V N -2.332 117.592 119.914 0.017 0.000 2.962 123 V HA 0.504 4.624 4.120 0.000 0.000 0.313 123 V C 0.052 176.157 176.094 0.018 0.000 1.099 123 V CA -1.089 61.222 62.300 0.018 0.000 0.971 123 V CB 2.121 33.959 31.823 0.025 0.000 1.028 123 V HN -0.108 nan 8.190 nan 0.000 0.430 124 V N 2.903 122.827 119.914 0.015 0.000 2.455 124 V HA 0.251 4.372 4.120 0.000 0.000 0.273 124 V C 0.301 176.407 176.094 0.019 0.000 1.045 124 V CA 0.185 62.498 62.300 0.021 0.000 0.976 124 V CB 0.859 32.693 31.823 0.019 0.000 0.993 124 V HN 1.081 nan 8.190 nan 0.000 0.475 125 D N 4.118 124.540 120.400 0.036 0.000 2.424 125 D HA 0.430 5.070 4.640 0.000 0.000 0.244 125 D C 0.082 176.395 176.300 0.021 0.000 1.134 125 D CA 0.346 54.369 54.000 0.039 0.000 0.881 125 D CB 1.392 42.228 40.800 0.059 0.000 1.191 125 D HN 0.736 nan 8.370 nan 0.000 0.445 126 A N 2.503 125.322 122.820 -0.001 0.000 2.354 126 A HA 0.658 4.979 4.320 0.000 0.000 0.321 126 A C 0.525 178.111 177.584 0.003 0.000 1.125 126 A CA -0.400 51.599 52.037 -0.064 0.000 0.799 126 A CB 0.998 19.839 19.000 -0.265 0.000 1.293 126 A HN 0.641 nan 8.150 nan 0.000 0.452 127 T N -1.762 112.793 114.554 0.003 0.000 2.753 127 T HA 0.228 4.578 4.350 0.000 0.000 0.309 127 T C 1.066 175.853 174.700 0.144 0.000 1.043 127 T CA 0.476 62.620 62.100 0.072 0.000 0.964 127 T CB 0.386 69.296 68.868 0.069 0.000 1.206 127 T HN 1.156 nan 8.240 nan 0.000 0.528 128 V N 1.012 121.025 119.914 0.165 0.000 2.951 128 V HA 0.033 4.153 4.120 0.000 0.000 0.255 128 V C 1.643 177.896 176.094 0.264 0.000 1.088 128 V CA 1.984 64.412 62.300 0.213 0.000 1.109 128 V CB -0.839 31.050 31.823 0.110 0.000 0.724 128 V HN 0.988 nan 8.190 nan 0.000 0.471 129 D N -1.774 118.730 120.400 0.172 0.000 2.395 129 D HA 0.251 4.891 4.640 0.000 0.000 0.213 129 D C 1.324 177.676 176.300 0.086 0.000 1.110 129 D CA 0.886 54.966 54.000 0.133 0.000 0.835 129 D CB 0.963 41.815 40.800 0.087 0.000 0.965 129 D HN 0.521 nan 8.370 nan 0.000 0.505 130 G N 0.975 109.780 108.800 0.009 0.000 2.253 130 G HA2 -0.243 3.717 3.960 0.000 0.000 0.209 130 G HA3 -0.243 3.717 3.960 0.000 0.000 0.209 130 G C 0.247 175.052 174.900 -0.159 0.000 0.997 130 G CA -0.258 44.736 45.100 -0.175 0.000 0.640 130 G HN 0.357 nan 8.290 nan 0.000 0.496 131 K N 1.008 121.367 120.400 -0.068 0.000 2.230 131 K HA 0.610 4.930 4.320 0.000 0.000 0.253 131 K C 0.940 177.509 176.600 -0.050 0.000 1.008 131 K CA 0.056 56.317 56.287 -0.043 0.000 0.910 131 K CB 0.595 33.092 32.500 -0.004 0.000 0.994 131 K HN 0.631 nan 8.250 nan 0.000 0.495 132 A N 1.585 124.388 122.820 -0.029 0.000 2.511 132 A HA -0.039 4.281 4.320 0.000 0.000 0.242 132 A C 1.063 178.652 177.584 0.009 0.000 1.069 132 A CA 0.219 52.252 52.037 -0.006 0.000 0.763 132 A CB 0.240 19.244 19.000 0.007 0.000 1.001 132 A HN 0.899 nan 8.150 nan 0.000 0.498 133 K N 1.741 122.161 120.400 0.034 0.000 2.141 133 K HA 0.125 4.445 4.320 0.000 0.000 0.202 133 K C -0.297 176.343 176.600 0.066 0.000 1.045 133 K CA 0.662 56.975 56.287 0.043 0.000 0.971 133 K CB -0.017 32.519 32.500 0.059 0.000 0.795 133 K HN 0.669 nan 8.250 nan 0.000 0.459 134 I N 3.121 123.777 120.570 0.144 0.000 2.306 134 I HA 0.125 4.296 4.170 0.000 0.000 0.288 134 I C -0.830 175.540 176.117 0.422 0.000 1.036 134 I CA -0.593 60.865 61.300 0.263 0.000 1.221 134 I CB 1.566 39.753 38.000 0.312 0.000 1.385 134 I HN -0.040 nan 8.210 nan 0.000 0.472 135 V N 5.241 125.307 119.914 0.254 0.000 2.971 135 V HA 0.757 4.877 4.120 0.000 0.000 0.309 135 V C -2.789 173.048 176.094 -0.428 0.000 1.130 135 V CA -2.283 59.951 62.300 -0.111 0.000 0.964 135 V CB 2.067 33.789 31.823 -0.168 0.000 1.029 135 V HN 0.382 nan 8.190 nan 0.000 0.427 136 P HA 0.225 nan 4.420 nan 0.000 0.270 136 P C 0.817 177.869 177.300 -0.414 0.000 1.223 136 P CA -0.122 62.327 63.100 -1.084 0.000 0.785 136 P CB 1.292 32.203 31.700 -1.315 0.000 0.923 137 L N 1.373 122.475 121.223 -0.201 0.000 2.362 137 L HA -0.112 4.228 4.340 0.000 0.000 0.219 137 L C 2.875 179.697 176.870 -0.081 0.000 1.134 137 L CA 0.962 55.767 54.840 -0.059 0.000 0.807 137 L CB -0.632 41.443 42.059 0.025 0.000 0.927 137 L HN 0.469 nan 8.230 nan 0.000 0.447 138 R N -0.497 119.916 120.500 -0.145 0.000 2.139 138 R HA -0.152 4.188 4.340 0.000 0.000 0.243 138 R C 1.693 177.925 176.300 -0.114 0.000 1.145 138 R CA 1.801 57.828 56.100 -0.121 0.000 0.976 138 R CB -0.555 29.656 30.300 -0.147 0.000 0.866 138 R HN 0.195 nan 8.270 nan 0.000 0.449 139 V N 1.058 120.875 119.914 -0.163 0.000 2.521 139 V HA 0.178 4.298 4.120 0.000 0.000 0.239 139 V C 1.263 177.314 176.094 -0.070 0.000 1.053 139 V CA 0.838 63.059 62.300 -0.132 0.000 1.073 139 V CB -0.093 31.610 31.823 -0.199 0.000 0.746 139 V HN 0.474 nan 8.190 nan 0.000 0.476 140 A N 0.225 122.998 122.820 -0.079 0.000 2.897 140 A HA 0.145 4.466 4.320 0.000 0.000 0.287 140 A C 1.431 179.095 177.584 0.133 0.000 1.748 140 A CA 0.802 52.850 52.037 0.019 0.000 1.397 140 A CB -0.418 18.516 19.000 -0.110 0.000 1.049 140 A HN 0.362 nan 8.150 nan 0.000 0.592 141 T N 0.583 115.200 114.554 0.104 0.000 3.035 141 T HA -0.049 4.301 4.350 0.000 0.000 0.259 141 T C 1.235 175.982 174.700 0.078 0.000 1.078 141 T CA 1.392 63.536 62.100 0.073 0.000 1.132 141 T CB -0.242 68.642 68.868 0.027 0.000 0.900 141 T HN 0.841 nan 8.240 nan 0.000 0.480 142 D N -0.057 120.396 120.400 0.090 0.000 2.363 142 D HA 0.064 4.704 4.640 0.000 0.000 0.226 142 D C 0.163 176.354 176.300 -0.181 0.000 1.020 142 D CA 0.122 54.101 54.000 -0.035 0.000 0.892 142 D CB -0.410 40.341 40.800 -0.081 0.000 0.900 142 D HN 0.323 nan 8.370 nan 0.000 0.531 143 F N 0.769 120.699 119.950 -0.034 0.000 2.509 143 F HA 0.584 5.111 4.527 0.000 0.000 0.334 143 F C 0.983 176.808 175.800 0.043 0.000 1.060 143 F CA -0.579 57.406 58.000 -0.026 0.000 0.997 143 F CB 1.681 40.666 39.000 -0.024 0.000 1.271 143 F HN -0.111 nan 8.300 nan 0.000 0.488 144 S N -0.387 115.474 115.700 0.268 0.000 2.661 144 S HA 0.650 5.120 4.470 0.000 0.000 0.268 144 S C -1.308 173.498 174.600 0.343 0.000 1.162 144 S CA -1.062 57.275 58.200 0.228 0.000 0.817 144 S CB 1.044 64.304 63.200 0.099 0.000 1.141 144 S HN 0.402 nan 8.310 nan 0.000 0.477 145 I N 1.618 122.341 120.570 0.254 0.000 2.385 145 I HA 0.571 4.741 4.170 0.000 0.000 0.294 145 I C 0.806 177.022 176.117 0.165 0.000 0.988 145 I CA -0.813 60.651 61.300 0.274 0.000 1.265 145 I CB 1.361 39.451 38.000 0.150 0.000 1.388 145 I HN 0.922 nan 8.210 nan 0.000 0.480 146 A N 5.548 128.465 122.820 0.162 0.000 2.546 146 A HA 0.010 4.330 4.320 0.000 0.000 0.243 146 A C 0.493 178.122 177.584 0.075 0.000 1.063 146 A CA -0.083 52.014 52.037 0.099 0.000 0.757 146 A CB -0.008 19.047 19.000 0.092 0.000 0.991 146 A HN 0.809 nan 8.150 nan 0.000 0.503 147 E N 1.333 121.564 120.200 0.053 0.000 2.498 147 E HA 0.272 4.622 4.350 0.000 0.000 0.252 147 E C 1.173 177.796 176.600 0.038 0.000 1.025 147 E CA 1.130 57.554 56.400 0.039 0.000 0.938 147 E CB -0.052 29.665 29.700 0.028 0.000 0.947 147 E HN 1.152 nan 8.360 nan 0.000 0.478 148 G N 4.551 113.372 108.800 0.035 0.000 2.624 148 G HA2 -0.154 3.806 3.960 0.000 0.000 0.190 148 G HA3 -0.154 3.806 3.960 0.000 0.000 0.190 148 G C -0.039 174.881 174.900 0.034 0.000 1.008 148 G CA -0.175 44.944 45.100 0.032 0.000 0.731 148 G HN 0.585 nan 8.290 nan 0.000 0.478 149 D N 0.380 120.807 120.400 0.044 0.000 2.332 149 D HA 0.526 5.166 4.640 0.000 0.000 0.252 149 D C 0.551 176.869 176.300 0.030 0.000 1.050 149 D CA -0.296 53.731 54.000 0.045 0.000 0.970 149 D CB 2.130 42.973 40.800 0.072 0.000 1.141 149 D HN 0.065 nan 8.370 nan 0.000 0.485 150 V N 1.763 121.688 119.914 0.019 0.000 2.479 150 V HA -0.040 4.080 4.120 0.000 0.000 0.281 150 V C 0.570 176.655 176.094 -0.015 0.000 1.031 150 V CA -0.000 62.301 62.300 0.002 0.000 1.038 150 V CB 0.770 32.592 31.823 -0.003 0.000 0.981 150 V HN 0.408 nan 8.190 nan 0.000 0.478 151 D N 8.347 128.736 120.400 -0.019 0.000 2.365 151 D HA 0.177 4.817 4.640 0.000 0.000 0.237 151 D C -1.312 174.960 176.300 -0.047 0.000 1.190 151 D CA -1.658 52.316 54.000 -0.042 0.000 0.867 151 D CB 1.921 42.706 40.800 -0.025 0.000 1.050 151 D HN 0.332 nan 8.370 nan 0.000 0.491 152 P HA 0.034 nan 4.420 nan 0.000 0.245 152 P C 0.007 177.283 177.300 -0.039 0.000 1.206 152 P CA -0.068 63.003 63.100 -0.049 0.000 0.781 152 P CB 0.333 31.997 31.700 -0.059 0.000 0.994 153 R N 0.731 121.203 120.500 -0.047 0.000 2.473 153 R HA 0.304 4.644 4.340 0.000 0.000 0.315 153 R C 1.397 177.684 176.300 -0.022 0.000 0.972 153 R CA 0.948 57.029 56.100 -0.032 0.000 1.047 153 R CB -0.696 29.583 30.300 -0.036 0.000 0.932 153 R HN 0.229 nan 8.270 nan 0.000 0.411 154 G N 2.442 111.232 108.800 -0.016 0.000 2.313 154 G HA2 -0.256 3.705 3.960 0.000 0.000 0.215 154 G HA3 -0.256 3.705 3.960 0.000 0.000 0.215 154 G C 0.233 175.125 174.900 -0.014 0.000 1.023 154 G CA -0.661 44.431 45.100 -0.014 0.000 0.626 154 G HN 0.423 nan 8.290 nan 0.000 0.503 155 L N 3.634 124.848 121.223 -0.014 0.000 2.483 155 L HA 0.315 4.655 4.340 0.000 0.000 0.276 155 L C -1.368 175.493 176.870 -0.015 0.000 1.213 155 L CA -1.306 53.527 54.840 -0.013 0.000 0.843 155 L CB 0.339 42.391 42.059 -0.011 0.000 1.107 155 L HN 0.151 nan 8.230 nan 0.000 0.487 156 P HA 0.124 nan 4.420 nan 0.000 0.279 156 P C -0.849 176.438 177.300 -0.023 0.000 1.239 156 P CA -0.306 62.778 63.100 -0.027 0.000 0.789 156 P CB 1.354 33.038 31.700 -0.026 0.000 0.933 157 V N 3.967 123.854 119.914 -0.045 0.000 2.407 157 V HA 0.213 4.333 4.120 0.000 0.000 0.278 157 V C 0.429 176.490 176.094 -0.056 0.000 1.037 157 V CA -0.453 61.827 62.300 -0.034 0.000 0.900 157 V CB 1.575 33.364 31.823 -0.057 0.000 0.983 157 V HN 0.272 nan 8.190 nan 0.000 0.459 158 V N 4.635 124.554 119.914 0.008 0.000 2.448 158 V HA 0.770 4.890 4.120 0.000 0.000 0.295 158 V C 0.499 176.641 176.094 0.080 0.000 1.025 158 V CA -0.388 61.922 62.300 0.017 0.000 0.859 158 V CB 1.444 33.281 31.823 0.023 0.000 0.988 158 V HN 1.001 nan 8.190 nan 0.000 0.431 159 A N 3.832 126.706 122.820 0.091 0.000 2.336 159 A HA 0.828 5.148 4.320 0.000 0.000 0.291 159 A C 1.619 179.290 177.584 0.145 0.000 1.266 159 A CA 0.280 52.436 52.037 0.199 0.000 0.891 159 A CB 0.303 19.448 19.000 0.242 0.000 1.366 159 A HN 1.217 nan 8.150 nan 0.000 0.507 160 A N -0.331 122.582 122.820 0.155 0.000 2.019 160 A HA -0.109 4.211 4.320 0.000 0.000 0.219 160 A C 1.111 178.742 177.584 0.077 0.000 1.164 160 A CA 2.032 54.133 52.037 0.106 0.000 0.644 160 A CB -0.713 18.345 19.000 0.097 0.000 0.805 160 A HN 0.793 nan 8.150 nan 0.000 0.449 161 D N -1.958 118.488 120.400 0.078 0.000 2.336 161 D HA 0.304 4.944 4.640 0.000 0.000 0.228 161 D C 1.119 177.446 176.300 0.044 0.000 1.120 161 D CA 0.580 54.614 54.000 0.055 0.000 0.839 161 D CB -0.797 40.035 40.800 0.054 0.000 0.932 161 D HN 0.646 nan 8.370 nan 0.000 0.509 162 G N -0.452 108.376 108.800 0.048 0.000 2.189 162 G HA2 -0.285 3.675 3.960 0.000 0.000 0.267 162 G HA3 -0.285 3.675 3.960 0.000 0.000 0.267 162 G C 0.185 175.099 174.900 0.024 0.000 0.975 162 G CA 0.470 45.591 45.100 0.034 0.000 0.644 162 G HN 0.415 nan 8.290 nan 0.000 0.537 163 V N 0.920 120.849 119.914 0.024 0.000 2.439 163 V HA 0.403 4.523 4.120 0.000 0.000 0.282 163 V C 0.794 176.877 176.094 -0.019 0.000 1.039 163 V CA -0.702 61.601 62.300 0.005 0.000 0.913 163 V CB 1.816 33.644 31.823 0.009 0.000 0.983 163 V HN 0.417 nan 8.190 nan 0.000 0.460 164 E N 3.048 123.228 120.200 -0.033 0.000 2.415 164 E HA 0.249 4.600 4.350 0.000 0.000 0.260 164 E C 0.610 177.144 176.600 -0.110 0.000 1.016 164 E CA 0.366 56.728 56.400 -0.063 0.000 0.924 164 E CB 0.996 30.666 29.700 -0.049 0.000 0.961 164 E HN 0.839 nan 8.360 nan 0.000 0.459 165 A N 3.703 126.400 122.820 -0.205 0.000 2.324 165 A HA 0.440 4.760 4.320 0.000 0.000 0.220 165 A C 0.596 177.947 177.584 -0.388 0.000 1.209 165 A CA 0.660 52.489 52.037 -0.346 0.000 0.918 165 A CB 0.742 19.363 19.000 -0.633 0.000 0.959 165 A HN 0.726 nan 8.150 nan 0.000 0.507 166 G N -1.997 106.634 108.800 -0.282 0.000 2.325 166 G HA2 0.456 4.416 3.960 0.000 0.000 0.295 166 G HA3 0.456 4.416 3.960 0.000 0.000 0.295 166 G C -1.381 173.449 174.900 -0.116 0.000 1.274 166 G CA 0.125 45.111 45.100 -0.190 0.000 0.857 166 G HN 0.198 nan 8.290 nan 0.000 0.499 167 T N 0.466 114.979 114.554 -0.067 0.000 2.937 167 T HA 0.501 4.851 4.350 0.000 0.000 0.297 167 T C -0.095 174.598 174.700 -0.012 0.000 0.991 167 T CA -0.307 61.772 62.100 -0.036 0.000 0.990 167 T CB 1.678 70.529 68.868 -0.028 0.000 0.991 167 T HN 0.656 nan 8.240 nan 0.000 0.440 168 V N 3.994 123.906 119.914 -0.004 0.000 2.540 168 V HA 0.077 4.197 4.120 0.000 0.000 0.297 168 V C 1.320 177.420 176.094 0.010 0.000 1.024 168 V CA 0.790 63.097 62.300 0.012 0.000 1.105 168 V CB 0.822 32.647 31.823 0.004 0.000 0.938 168 V HN 1.051 nan 8.190 nan 0.000 0.482 169 T N 2.645 117.216 114.554 0.028 0.000 3.038 169 T HA 0.130 4.480 4.350 0.000 0.000 0.244 169 T C 0.315 175.026 174.700 0.018 0.000 1.016 169 T CA 0.427 62.541 62.100 0.023 0.000 1.098 169 T CB 0.154 69.045 68.868 0.038 0.000 0.954 169 T HN 0.769 nan 8.240 nan 0.000 0.469 170 D N -0.586 119.842 120.400 0.046 0.000 2.615 170 D HA 0.488 5.128 4.640 0.000 0.000 0.267 170 D C -1.836 174.503 176.300 0.064 0.000 1.236 170 D CA -0.507 53.512 54.000 0.031 0.000 0.839 170 D CB 1.882 42.697 40.800 0.026 0.000 1.380 170 D HN -0.067 nan 8.370 nan 0.000 0.433 171 L N 0.726 121.947 121.223 -0.003 0.000 2.346 171 L HA 0.546 4.886 4.340 0.000 0.000 0.274 171 L C -0.735 176.279 176.870 0.239 0.000 1.007 171 L CA -0.546 54.296 54.840 0.004 0.000 0.818 171 L CB 1.283 43.031 42.059 -0.518 0.000 1.284 171 L HN 0.250 nan 8.230 nan 0.000 0.424 172 W N 2.421 123.773 121.300 0.087 0.000 2.469 172 W HA 0.719 5.379 4.660 0.000 0.000 0.320 172 W C -0.237 176.440 176.519 0.265 0.000 1.086 172 W CA -0.698 56.740 57.345 0.156 0.000 1.211 172 W CB 1.494 31.058 29.460 0.173 0.000 1.298 172 W HN 0.200 nan 8.180 nan 0.000 0.525 173 V N 3.742 123.872 119.914 0.360 0.000 2.815 173 V HA 0.395 4.516 4.120 0.000 0.000 0.314 173 V C -0.821 175.258 176.094 -0.025 0.000 1.064 173 V CA -0.768 61.606 62.300 0.124 0.000 0.952 173 V CB 1.889 33.598 31.823 -0.190 0.000 1.020 173 V HN 0.467 nan 8.190 nan 0.000 0.439 174 D N 4.920 125.292 120.400 -0.046 0.000 2.428 174 D HA 0.273 4.913 4.640 0.000 0.000 0.221 174 D C 1.064 177.320 176.300 -0.074 0.000 1.123 174 D CA -0.361 53.648 54.000 0.016 0.000 0.869 174 D CB 0.960 41.839 40.800 0.131 0.000 1.032 174 D HN 0.595 nan 8.370 nan 0.000 0.506 175 R N 1.961 122.366 120.500 -0.157 0.000 2.280 175 R HA -0.016 4.324 4.340 0.000 0.000 0.207 175 R C 1.510 177.942 176.300 0.219 0.000 1.043 175 R CA 0.311 56.323 56.100 -0.146 0.000 1.006 175 R CB 0.064 30.280 30.300 -0.139 0.000 0.885 175 R HN 0.250 nan 8.270 nan 0.000 0.467 176 S N 1.025 116.823 115.700 0.164 0.000 2.425 176 S HA -0.013 4.457 4.470 0.000 0.000 0.225 176 S C 1.247 175.941 174.600 0.157 0.000 1.024 176 S CA 0.806 59.105 58.200 0.165 0.000 0.951 176 S CB 0.241 63.499 63.200 0.097 0.000 0.796 176 S HN 0.384 nan 8.310 nan 0.000 0.498 177 E N -0.454 119.852 120.200 0.177 0.000 2.601 177 E HA 0.137 4.487 4.350 0.000 0.000 0.219 177 E C -1.050 175.669 176.600 0.197 0.000 0.964 177 E CA -0.202 56.249 56.400 0.086 0.000 1.050 177 E CB 0.434 30.150 29.700 0.027 0.000 1.068 177 E HN 0.328 nan 8.360 nan 0.000 0.496 178 H N -0.195 118.946 119.070 0.118 0.000 2.631 178 H HA -0.240 4.316 4.556 0.000 0.000 0.322 178 H C -1.545 173.826 175.328 0.071 0.000 1.035 178 H CA 0.843 56.991 56.048 0.167 0.000 1.070 178 H CB -1.971 27.909 29.762 0.197 0.000 1.622 178 H HN 0.246 nan 8.280 nan 0.000 0.373 179 Y N 1.505 121.723 120.300 -0.136 0.000 2.376 179 Y HA 0.378 4.928 4.550 0.000 0.000 0.321 179 Y C -1.385 174.378 175.900 -0.229 0.000 1.189 179 Y CA -1.502 56.483 58.100 -0.192 0.000 1.069 179 Y CB 0.571 38.995 38.460 -0.061 0.000 1.292 179 Y HN 0.095 nan 8.280 nan 0.000 0.430 180 F N 5.422 125.149 119.950 -0.372 0.000 2.459 180 F HA 0.450 4.977 4.527 0.000 0.000 0.346 180 F C 1.274 176.814 175.800 -0.434 0.000 1.128 180 F CA 0.185 58.013 58.000 -0.286 0.000 1.268 180 F CB 0.985 39.856 39.000 -0.214 0.000 1.161 180 F HN 0.607 nan 8.300 nan 0.000 0.583 181 R N 0.494 120.988 120.500 -0.011 0.000 2.646 181 R HA 0.177 4.517 4.340 0.000 0.000 0.226 181 R C -1.070 174.859 176.300 -0.619 0.000 0.928 181 R CA 0.016 55.941 56.100 -0.292 0.000 1.010 181 R CB 0.694 30.854 30.300 -0.233 0.000 1.516 181 R HN 0.548 nan 8.270 nan 0.000 0.621 182 Y N 0.115 120.429 120.300 0.022 0.000 2.609 182 Y HA 0.531 5.081 4.550 0.000 0.000 0.342 182 Y C -0.357 175.541 175.900 -0.004 0.000 1.058 182 Y CA -1.037 57.030 58.100 -0.056 0.000 1.055 182 Y CB 1.485 39.811 38.460 -0.223 0.000 1.292 182 Y HN -0.260 nan 8.280 nan 0.000 0.476 183 L N 1.193 122.503 121.223 0.145 0.000 2.330 183 L HA 0.572 4.912 4.340 0.000 0.000 0.271 183 L C -0.551 176.404 176.870 0.141 0.000 1.013 183 L CA -0.886 54.028 54.840 0.123 0.000 0.816 183 L CB 2.206 44.299 42.059 0.057 0.000 1.287 183 L HN 0.647 nan 8.230 nan 0.000 0.435 184 E N 2.567 122.882 120.200 0.193 0.000 2.166 184 E HA 0.599 4.949 4.350 0.000 0.000 0.275 184 E C -1.481 175.198 176.600 0.132 0.000 0.941 184 E CA -0.695 55.819 56.400 0.189 0.000 0.784 184 E CB 1.845 31.745 29.700 0.334 0.000 1.115 184 E HN 0.467 nan 8.360 nan 0.000 0.399 185 L N 0.758 122.053 121.223 0.120 0.000 2.354 185 L HA 0.664 5.004 4.340 0.000 0.000 0.264 185 L C -0.443 176.462 176.870 0.058 0.000 1.008 185 L CA -0.897 53.989 54.840 0.077 0.000 0.819 185 L CB 2.126 44.227 42.059 0.071 0.000 1.339 185 L HN 0.290 nan 8.230 nan 0.000 0.420 186 S N 1.402 117.114 115.700 0.020 0.000 2.416 186 S HA 0.453 4.923 4.470 0.000 0.000 0.287 186 S C -0.035 174.552 174.600 -0.021 0.000 1.139 186 S CA -0.523 57.681 58.200 0.007 0.000 1.058 186 S CB 0.239 63.438 63.200 -0.001 0.000 0.967 186 S HN 0.474 nan 8.310 nan 0.000 0.495 187 V N 4.874 124.782 119.914 -0.010 0.000 2.673 187 V HA 0.224 4.344 4.120 0.000 0.000 0.303 187 V C 0.964 177.027 176.094 -0.052 0.000 1.046 187 V CA -0.294 61.981 62.300 -0.042 0.000 1.126 187 V CB 0.349 32.176 31.823 0.007 0.000 0.934 187 V HN 0.968 nan 8.190 nan 0.000 0.487 188 A N 4.204 126.972 122.820 -0.086 0.000 2.454 188 A HA 0.541 4.861 4.320 0.000 0.000 0.260 188 A C 1.482 179.043 177.584 -0.040 0.000 1.106 188 A CA 0.374 52.371 52.037 -0.066 0.000 0.780 188 A CB -0.296 18.652 19.000 -0.085 0.000 1.044 188 A HN 2.155 nan 8.150 nan 0.000 0.498 189 G N 1.882 110.666 108.800 -0.028 0.000 2.189 189 G HA2 -0.200 3.760 3.960 0.000 0.000 0.267 189 G HA3 -0.200 3.760 3.960 0.000 0.000 0.267 189 G C 0.380 175.272 174.900 -0.013 0.000 0.975 189 G CA 0.632 45.722 45.100 -0.018 0.000 0.644 189 G HN 1.240 nan 8.290 nan 0.000 0.537 190 S N -0.707 114.985 115.700 -0.013 0.000 2.566 190 S HA 0.769 5.239 4.470 0.000 0.000 0.298 190 S C 0.278 174.873 174.600 -0.007 0.000 1.083 190 S CA 0.096 58.292 58.200 -0.008 0.000 0.978 190 S CB 2.048 65.245 63.200 -0.004 0.000 1.073 190 S HN 1.469 nan 8.310 nan 0.000 0.491 191 A N 2.655 125.471 122.820 -0.006 0.000 3.094 191 A HA 0.594 4.914 4.320 0.000 0.000 0.288 191 A C 0.233 177.815 177.584 -0.003 0.000 1.519 191 A CA -0.561 51.473 52.037 -0.005 0.000 1.227 191 A CB -0.665 18.331 19.000 -0.005 0.000 1.175 191 A HN 0.753 nan 8.150 nan 0.000 0.568 192 R N -1.048 119.452 120.500 0.001 0.000 2.664 192 R HA 0.625 4.965 4.340 0.000 0.000 0.266 192 R C -0.848 175.463 176.300 0.018 0.000 1.046 192 R CA -0.459 55.644 56.100 0.005 0.000 0.885 192 R CB 0.444 30.741 30.300 -0.005 0.000 1.254 192 R HN 0.179 nan 8.270 nan 0.000 0.465 193 T N -0.466 114.105 114.554 0.029 0.000 2.934 193 T HA 0.843 5.193 4.350 0.000 0.000 0.283 193 T C -0.008 174.722 174.700 0.050 0.000 1.005 193 T CA -0.591 61.541 62.100 0.052 0.000 1.041 193 T CB 1.796 70.710 68.868 0.077 0.000 1.042 193 T HN 0.807 nan 8.240 nan 0.000 0.505 194 A N 1.922 124.796 122.820 0.091 0.000 2.401 194 A HA 0.765 5.085 4.320 0.000 0.000 0.310 194 A C -0.620 177.018 177.584 0.090 0.000 1.075 194 A CA -1.059 51.033 52.037 0.092 0.000 0.746 194 A CB 1.116 20.245 19.000 0.216 0.000 1.277 194 A HN 0.888 nan 8.150 nan 0.000 0.425 195 L N 1.677 122.896 121.223 -0.008 0.000 2.360 195 L HA 0.677 5.018 4.340 0.000 0.000 0.271 195 L C -0.433 176.486 176.870 0.081 0.000 1.057 195 L CA -0.560 54.234 54.840 -0.076 0.000 0.803 195 L CB 1.566 43.350 42.059 -0.457 0.000 1.207 195 L HN 0.747 nan 8.230 nan 0.000 0.445 196 I N 3.124 123.732 120.570 0.062 0.000 2.571 196 I HA 0.421 4.591 4.170 0.000 0.000 0.289 196 I C -2.591 173.535 176.117 0.014 0.000 1.115 196 I CA -1.980 59.210 61.300 -0.184 0.000 1.045 196 I CB 2.923 40.700 38.000 -0.372 0.000 1.238 196 I HN 0.293 nan 8.210 nan 0.000 0.424 197 P HA 0.137 nan 4.420 nan 0.000 0.268 197 P C 0.491 177.734 177.300 -0.094 0.000 1.205 197 P CA -0.049 63.014 63.100 -0.062 0.000 0.771 197 P CB 0.773 32.541 31.700 0.112 0.000 0.858 198 L N 2.019 123.119 121.223 -0.204 0.000 2.549 198 L HA -0.056 4.285 4.340 0.000 0.000 0.229 198 L C 2.281 179.074 176.870 -0.128 0.000 1.158 198 L CA 1.361 56.123 54.840 -0.131 0.000 0.842 198 L CB -0.756 41.216 42.059 -0.146 0.000 0.952 198 L HN 0.567 nan 8.230 nan 0.000 0.452 199 G N -1.163 107.518 108.800 -0.199 0.000 2.511 199 G HA2 -0.196 3.764 3.960 0.000 0.000 0.217 199 G HA3 -0.196 3.764 3.960 0.000 0.000 0.217 199 G C 0.982 175.640 174.900 -0.403 0.000 1.133 199 G CA 0.045 44.957 45.100 -0.314 0.000 0.792 199 G HN 0.315 nan 8.290 nan 0.000 0.539 200 F N 0.454 120.331 119.950 -0.121 0.000 2.692 200 F HA 0.354 4.881 4.527 0.000 0.000 0.303 200 F C 0.681 176.427 175.800 -0.090 0.000 1.114 200 F CA -1.056 56.873 58.000 -0.118 0.000 1.361 200 F CB 0.032 38.898 39.000 -0.224 0.000 1.063 200 F HN -0.094 nan 8.300 nan 0.000 0.550 201 C N 0.747 120.071 119.300 0.040 0.000 2.298 201 C HA 0.332 4.792 4.460 0.000 0.000 0.323 201 C C 0.069 175.070 174.990 0.017 0.000 1.284 201 C CA -1.050 57.989 59.018 0.034 0.000 1.577 201 C CB 0.206 27.951 27.740 0.009 0.000 2.249 201 C HN 0.166 nan 8.230 nan 0.000 0.497 202 D N 2.654 123.074 120.400 0.034 0.000 2.380 202 D HA 0.280 4.920 4.640 0.000 0.000 0.230 202 D C -0.404 175.908 176.300 0.020 0.000 1.154 202 D CA -0.032 53.981 54.000 0.023 0.000 0.859 202 D CB 1.059 41.877 40.800 0.030 0.000 1.045 202 D HN 0.317 nan 8.370 nan 0.000 0.495 203 V N 6.180 126.100 119.914 0.011 0.000 2.322 203 V HA 0.175 4.295 4.120 0.000 0.000 0.258 203 V C 0.817 176.916 176.094 0.008 0.000 1.074 203 V CA -0.570 61.734 62.300 0.007 0.000 0.909 203 V CB 0.397 32.219 31.823 -0.001 0.000 1.090 203 V HN 0.334 nan 8.190 nan 0.000 0.486 204 K N 2.903 123.308 120.400 0.010 0.000 2.179 204 K HA 0.366 4.686 4.320 0.000 0.000 0.238 204 K C 0.998 177.602 176.600 0.006 0.000 1.033 204 K CA -0.755 55.538 56.287 0.009 0.000 0.926 204 K CB 0.951 33.457 32.500 0.011 0.000 1.151 204 K HN 0.193 nan 8.250 nan 0.000 0.492 205 K N 1.122 121.525 120.400 0.006 0.000 2.366 205 K HA -0.080 4.240 4.320 0.000 0.000 0.198 205 K C 0.568 177.169 176.600 0.001 0.000 1.044 205 K CA 1.424 57.713 56.287 0.004 0.000 0.973 205 K CB 0.188 32.691 32.500 0.005 0.000 0.767 205 K HN 0.625 nan 8.250 nan 0.000 0.475 206 D N -1.329 119.072 120.400 0.002 0.000 2.525 206 D HA 0.040 4.680 4.640 0.000 0.000 0.231 206 D C -0.400 175.900 176.300 0.000 0.000 1.216 206 D CA -0.171 53.829 54.000 0.001 0.000 0.813 206 D CB 0.265 41.066 40.800 0.002 0.000 1.108 206 D HN 0.234 nan 8.370 nan 0.000 0.524 207 K N -0.448 119.954 120.400 0.002 0.000 2.685 207 K HA 0.422 4.742 4.320 0.000 0.000 0.290 207 K C -1.856 174.750 176.600 0.010 0.000 1.018 207 K CA -0.877 55.413 56.287 0.004 0.000 0.860 207 K CB 0.972 33.476 32.500 0.006 0.000 1.498 207 K HN -0.200 nan 8.250 nan 0.000 0.390 208 I N 2.254 122.833 120.570 0.016 0.000 2.382 208 I HA 0.290 4.460 4.170 0.000 0.000 0.286 208 I C -0.545 175.601 176.117 0.048 0.000 1.002 208 I CA -0.957 60.360 61.300 0.028 0.000 1.135 208 I CB 1.468 39.486 38.000 0.031 0.000 1.288 208 I HN 0.458 nan 8.210 nan 0.000 0.448 209 V N 7.199 127.145 119.914 0.053 0.000 2.394 209 V HA 0.471 4.591 4.120 0.000 0.000 0.282 209 V C 0.111 176.265 176.094 0.100 0.000 1.031 209 V CA -0.707 61.636 62.300 0.070 0.000 0.881 209 V CB 2.166 34.021 31.823 0.054 0.000 0.982 209 V HN 0.412 nan 8.190 nan 0.000 0.451 210 V N 4.286 124.287 119.914 0.146 0.000 2.407 210 V HA 0.337 4.457 4.120 0.000 0.000 0.291 210 V C 0.961 177.161 176.094 0.178 0.000 1.018 210 V CA 0.167 62.577 62.300 0.184 0.000 0.842 210 V CB 1.781 33.780 31.823 0.293 0.000 0.996 210 V HN 1.034 nan 8.190 nan 0.000 0.426 211 T N -0.779 113.866 114.554 0.152 0.000 3.040 211 T HA -0.019 4.331 4.350 0.000 0.000 0.250 211 T C 1.579 176.353 174.700 0.123 0.000 1.058 211 T CA 0.704 62.881 62.100 0.127 0.000 0.988 211 T CB 0.164 69.090 68.868 0.097 0.000 0.993 211 T HN 0.595 nan 8.240 nan 0.000 0.519 212 S N 2.479 118.265 115.700 0.143 0.000 2.368 212 S HA 0.182 4.652 4.470 0.000 0.000 0.224 212 S C 1.005 175.622 174.600 0.027 0.000 1.029 212 S CA 0.440 58.695 58.200 0.092 0.000 0.988 212 S CB -0.734 62.497 63.200 0.051 0.000 0.838 212 S HN 0.881 nan 8.310 nan 0.000 0.462 213 I N -1.709 118.890 120.570 0.048 0.000 2.828 213 I HA 0.569 4.739 4.170 0.000 0.000 0.302 213 I C -0.750 175.453 176.117 0.143 0.000 1.101 213 I CA -1.468 59.848 61.300 0.027 0.000 1.031 213 I CB 1.566 39.509 38.000 -0.095 0.000 1.231 213 I HN -0.039 nan 8.210 nan 0.000 0.427 214 L N 2.552 123.850 121.223 0.126 0.000 2.472 214 L HA 0.210 4.550 4.340 0.000 0.000 0.260 214 L C 1.843 178.860 176.870 0.245 0.000 1.209 214 L CA -0.065 54.867 54.840 0.152 0.000 0.817 214 L CB 1.338 43.454 42.059 0.095 0.000 1.106 214 L HN 0.977 nan 8.230 nan 0.000 0.479 215 S N -0.286 115.529 115.700 0.191 0.000 2.383 215 S HA -0.200 4.270 4.470 0.000 0.000 0.229 215 S C 1.452 176.160 174.600 0.180 0.000 1.030 215 S CA 1.259 59.558 58.200 0.165 0.000 1.002 215 S CB -0.297 62.925 63.200 0.037 0.000 0.829 215 S HN 0.720 nan 8.310 nan 0.000 0.467 216 E N 1.997 122.277 120.200 0.133 0.000 2.097 216 E HA -0.183 4.167 4.350 0.000 0.000 0.196 216 E C 2.254 178.950 176.600 0.159 0.000 1.000 216 E CA 1.859 58.325 56.400 0.110 0.000 0.804 216 E CB -0.486 29.259 29.700 0.075 0.000 0.740 216 E HN 0.777 nan 8.360 nan 0.000 0.454 217 Q N -0.928 118.994 119.800 0.203 0.000 2.472 217 Q HA 0.029 4.369 4.340 0.000 0.000 0.208 217 Q C 1.276 177.427 176.000 0.252 0.000 0.958 217 Q CA 0.158 56.078 55.803 0.194 0.000 0.932 217 Q CB -0.000 28.804 28.738 0.110 0.000 1.007 217 Q HN 0.271 nan 8.270 nan 0.000 0.508 218 F N 0.933 120.924 119.950 0.068 0.000 2.293 218 F HA -0.122 4.405 4.527 0.000 0.000 0.300 218 F C 2.318 178.078 175.800 -0.067 0.000 1.086 218 F CA 0.882 58.890 58.000 0.015 0.000 1.375 218 F CB -0.282 38.748 39.000 0.050 0.000 1.045 218 F HN 0.105 nan 8.300 nan 0.000 0.516 219 A N 0.371 123.283 122.820 0.154 0.000 1.948 219 A HA -0.265 4.055 4.320 0.000 0.000 0.220 219 A C 1.610 179.169 177.584 -0.040 0.000 1.177 219 A CA 2.331 54.397 52.037 0.048 0.000 0.636 219 A CB -0.888 18.137 19.000 0.041 0.000 0.815 219 A HN 0.511 nan 8.150 nan 0.000 0.449 220 N N -1.137 117.509 118.700 -0.090 0.000 2.203 220 N HA 0.265 5.005 4.740 0.000 0.000 0.207 220 N C -0.484 174.664 175.510 -0.603 0.000 1.130 220 N CA -0.194 52.737 53.050 -0.199 0.000 0.861 220 N CB 0.822 39.278 38.487 -0.052 0.000 1.005 220 N HN 0.161 nan 8.380 nan 0.000 0.507 221 V N 2.836 122.261 119.914 -0.815 0.000 2.681 221 V HA -0.043 4.077 4.120 0.000 0.000 0.306 221 V C -1.798 173.900 176.094 -0.660 0.000 1.077 221 V CA -0.788 60.811 62.300 -1.169 0.000 1.224 221 V CB -0.012 31.432 31.823 -0.632 0.000 0.879 221 V HN 0.120 nan 8.190 nan 0.000 0.494 222 P HA 0.018 nan 4.420 nan 0.000 0.263 222 P C -0.284 176.865 177.300 -0.251 0.000 1.168 222 P CA 0.567 63.461 63.100 -0.343 0.000 0.759 222 P CB 0.321 31.843 31.700 -0.297 0.000 0.782 223 R N 2.494 122.883 120.500 -0.186 0.000 2.428 223 R HA 0.451 4.791 4.340 0.000 0.000 0.294 223 R C 0.155 176.379 176.300 -0.126 0.000 1.000 223 R CA -0.953 55.067 56.100 -0.134 0.000 0.960 223 R CB 0.734 30.976 30.300 -0.097 0.000 1.076 223 R HN 0.436 nan 8.270 nan 0.000 0.475 224 L N 1.854 123.014 121.223 -0.105 0.000 2.466 224 L HA 0.123 4.463 4.340 0.000 0.000 0.257 224 L C 1.497 178.340 176.870 -0.045 0.000 1.189 224 L CA -0.124 54.665 54.840 -0.084 0.000 0.813 224 L CB 0.631 42.656 42.059 -0.056 0.000 1.118 224 L HN 0.655 nan 8.230 nan 0.000 0.471 225 Q N -0.091 119.689 119.800 -0.033 0.000 2.259 225 Q HA 0.071 4.412 4.340 0.000 0.000 0.201 225 Q C 0.374 176.376 176.000 0.003 0.000 0.938 225 Q CA 0.361 56.153 55.803 -0.018 0.000 0.872 225 Q CB 0.731 29.456 28.738 -0.021 0.000 0.971 225 Q HN 0.686 nan 8.270 nan 0.000 0.494 226 S N -0.834 114.879 115.700 0.022 0.000 2.738 226 S HA 0.334 4.804 4.470 0.000 0.000 0.284 226 S C 0.506 175.158 174.600 0.086 0.000 1.146 226 S CA -0.579 57.648 58.200 0.044 0.000 0.997 226 S CB 1.411 64.641 63.200 0.050 0.000 1.081 226 S HN 0.157 nan 8.310 nan 0.000 0.553 227 R N -0.422 120.134 120.500 0.094 0.000 2.394 227 R HA 0.214 4.554 4.340 0.000 0.000 0.220 227 R C -0.658 175.729 176.300 0.146 0.000 0.887 227 R CA 0.323 56.503 56.100 0.133 0.000 1.034 227 R CB 0.337 30.671 30.300 0.058 0.000 1.179 227 R HN 0.430 nan 8.270 nan 0.000 0.561 228 D N 0.202 120.627 120.400 0.042 0.000 2.599 228 D HA 0.205 4.845 4.640 0.000 0.000 0.249 228 D C -0.836 175.424 176.300 -0.067 0.000 1.313 228 D CA 0.129 53.997 54.000 -0.220 0.000 0.815 228 D CB 1.040 41.720 40.800 -0.200 0.000 1.077 228 D HN 0.089 nan 8.370 nan 0.000 0.492 229 Q N 0.429 120.394 119.800 0.275 0.000 2.435 229 Q HA 0.565 4.905 4.340 0.000 0.000 0.282 229 Q C -1.594 174.579 176.000 0.288 0.000 1.020 229 Q CA -0.655 55.308 55.803 0.266 0.000 0.820 229 Q CB 3.265 32.068 28.738 0.107 0.000 1.436 229 Q HN 0.097 nan 8.270 nan 0.000 0.395 230 I N 0.993 121.664 120.570 0.169 0.000 2.722 230 I HA 0.375 4.545 4.170 0.000 0.000 0.292 230 I C -0.733 175.380 176.117 -0.007 0.000 1.267 230 I CA -0.336 60.959 61.300 -0.009 0.000 1.036 230 I CB 2.350 40.214 38.000 -0.227 0.000 1.281 230 I HN 0.755 nan 8.210 nan 0.000 0.423 231 T N 4.101 118.633 114.554 -0.037 0.000 2.918 231 T HA 0.395 4.745 4.350 0.000 0.000 0.283 231 T C 1.427 176.118 174.700 -0.016 0.000 1.001 231 T CA -0.773 61.317 62.100 -0.016 0.000 1.041 231 T CB 1.504 70.360 68.868 -0.021 0.000 1.028 231 T HN 0.589 nan 8.240 nan 0.000 0.511 232 L N 0.267 121.498 121.223 0.013 0.000 2.021 232 L HA -0.176 4.164 4.340 0.000 0.000 0.215 232 L C 3.128 180.010 176.870 0.020 0.000 1.074 232 L CA 1.772 56.630 54.840 0.029 0.000 0.760 232 L CB -0.517 41.565 42.059 0.039 0.000 0.889 232 L HN 0.774 nan 8.230 nan 0.000 0.433 233 R N 0.116 120.618 120.500 0.004 0.000 2.148 233 R HA -0.130 4.210 4.340 0.000 0.000 0.223 233 R C 2.023 178.259 176.300 -0.107 0.000 1.088 233 R CA 1.004 57.097 56.100 -0.012 0.000 0.985 233 R CB 0.065 30.366 30.300 0.002 0.000 0.880 233 R HN 0.439 nan 8.270 nan 0.000 0.451 234 E N 0.451 120.581 120.200 -0.116 0.000 2.047 234 E HA -0.169 4.181 4.350 0.000 0.000 0.191 234 E C 1.750 178.254 176.600 -0.159 0.000 0.987 234 E CA 1.217 57.511 56.400 -0.175 0.000 0.799 234 E CB 0.060 29.661 29.700 -0.166 0.000 0.752 234 E HN 0.399 nan 8.360 nan 0.000 0.449 235 E N 0.722 120.857 120.200 -0.109 0.000 2.136 235 E HA -0.267 4.083 4.350 0.000 0.000 0.202 235 E C 1.685 178.323 176.600 0.063 0.000 1.019 235 E CA 1.576 57.962 56.400 -0.023 0.000 0.819 235 E CB -0.152 29.598 29.700 0.083 0.000 0.739 235 E HN 0.222 nan 8.360 nan 0.000 0.458 236 D N 0.026 120.455 120.400 0.048 0.000 2.144 236 D HA -0.084 4.556 4.640 0.000 0.000 0.200 236 D C 1.773 178.129 176.300 0.093 0.000 0.978 236 D CA 0.971 55.039 54.000 0.112 0.000 0.833 236 D CB 0.110 41.007 40.800 0.162 0.000 0.961 236 D HN 0.065 nan 8.370 nan 0.000 0.470 237 K N -0.094 120.241 120.400 -0.108 0.000 2.025 237 K HA -0.047 4.273 4.320 0.000 0.000 0.207 237 K C 2.110 178.689 176.600 -0.035 0.000 1.049 237 K CA 0.640 56.807 56.287 -0.200 0.000 0.933 237 K CB -0.130 32.084 32.500 -0.476 0.000 0.714 237 K HN 0.025 nan 8.250 nan 0.000 0.438 238 V N 1.429 121.315 119.914 -0.047 0.000 2.287 238 V HA -0.267 3.853 4.120 0.000 0.000 0.248 238 V C 2.226 178.467 176.094 0.245 0.000 1.053 238 V CA 1.980 64.300 62.300 0.033 0.000 1.027 238 V CB -0.448 31.345 31.823 -0.050 0.000 0.646 238 V HN 0.264 nan 8.190 nan 0.000 0.447 239 S N 0.144 116.006 115.700 0.270 0.000 2.355 239 S HA -0.128 4.342 4.470 0.000 0.000 0.222 239 S C 2.207 176.985 174.600 0.297 0.000 1.031 239 S CA 1.358 59.778 58.200 0.366 0.000 0.993 239 S CB -0.529 62.867 63.200 0.327 0.000 0.859 239 S HN 0.648 nan 8.310 nan 0.000 0.453 240 A N 0.381 123.336 122.820 0.225 0.000 1.972 240 A HA -0.111 4.209 4.320 0.000 0.000 0.219 240 A C 1.893 179.533 177.584 0.092 0.000 1.169 240 A CA 1.402 53.549 52.037 0.183 0.000 0.635 240 A CB -0.859 18.271 19.000 0.217 0.000 0.810 240 A HN 0.569 nan 8.150 nan 0.000 0.446 241 Y N -0.528 119.727 120.300 -0.075 0.000 2.070 241 Y HA -0.301 4.249 4.550 0.000 0.000 0.280 241 Y C 2.195 177.866 175.900 -0.381 0.000 1.148 241 Y CA 2.230 60.171 58.100 -0.264 0.000 1.125 241 Y CB -0.629 37.544 38.460 -0.479 0.000 0.975 241 Y HN 0.405 nan 8.280 nan 0.000 0.492 242 Y N -0.485 119.594 120.300 -0.367 0.000 2.224 242 Y HA -0.152 4.398 4.550 0.000 0.000 0.289 242 Y C 2.638 178.123 175.900 -0.691 0.000 1.146 242 Y CA 1.014 58.654 58.100 -0.767 0.000 1.182 242 Y CB -1.081 36.520 38.460 -1.431 0.000 0.983 242 Y HN 0.222 nan 8.280 nan 0.000 0.524 243 A N 0.345 123.018 122.820 -0.245 0.000 1.940 243 A HA -0.145 4.175 4.320 0.000 0.000 0.219 243 A C 2.525 180.116 177.584 0.011 0.000 1.176 243 A CA 1.824 53.945 52.037 0.139 0.000 0.631 243 A CB -1.435 17.733 19.000 0.281 0.000 0.814 243 A HN 0.479 nan 8.150 nan 0.000 0.446 244 G N -1.001 107.751 108.800 -0.080 0.000 2.572 244 G HA2 0.160 4.120 3.960 0.000 0.000 0.216 244 G HA3 0.160 4.120 3.960 0.000 0.000 0.216 244 G C 1.396 176.243 174.900 -0.088 0.000 1.133 244 G CA 1.043 46.108 45.100 -0.057 0.000 0.791 244 G HN 0.685 nan 8.290 nan 0.000 0.538 245 G N 1.360 110.037 108.800 -0.205 0.000 2.469 245 G HA2 -0.226 3.734 3.960 0.000 0.000 0.220 245 G HA3 -0.226 3.734 3.960 0.000 0.000 0.220 245 G C 1.736 176.601 174.900 -0.058 0.000 1.136 245 G CA 0.855 45.861 45.100 -0.157 0.000 0.759 245 G HN 0.450 nan 8.290 nan 0.000 0.562 246 L N -0.739 120.461 121.223 -0.039 0.000 2.083 246 L HA 0.032 4.372 4.340 0.000 0.000 0.209 246 L C 2.602 179.421 176.870 -0.084 0.000 1.083 246 L CA 0.481 55.312 54.840 -0.015 0.000 0.752 246 L CB -0.328 41.754 42.059 0.038 0.000 0.899 246 L HN 0.200 nan 8.230 nan 0.000 0.433 247 L N -2.168 118.934 121.223 -0.201 0.000 2.446 247 L HA -0.045 4.295 4.340 0.000 0.000 0.219 247 L C 1.182 177.854 176.870 -0.329 0.000 1.116 247 L CA 1.372 55.985 54.840 -0.379 0.000 0.844 247 L CB 0.057 41.682 42.059 -0.723 0.000 0.970 247 L HN 0.134 nan 8.230 nan 0.000 0.457 248 Y N -2.542 117.723 120.300 -0.059 0.000 2.610 248 Y HA 0.434 4.984 4.550 0.000 0.000 0.254 248 Y C 1.993 177.847 175.900 -0.076 0.000 1.110 248 Y CA -0.353 57.705 58.100 -0.071 0.000 1.238 248 Y CB -0.692 37.709 38.460 -0.097 0.000 1.322 248 Y HN 0.050 nan 8.280 nan 0.000 0.547 249 A N 0.277 123.134 122.820 0.061 0.000 1.978 249 A HA -0.043 4.277 4.320 0.000 0.000 0.220 249 A C 1.396 179.000 177.584 0.034 0.000 1.170 249 A CA 2.109 54.157 52.037 0.018 0.000 0.636 249 A CB -0.696 18.308 19.000 0.007 0.000 0.810 249 A HN 0.311 nan 8.150 nan 0.000 0.448 250 T N -6.659 107.923 114.554 0.046 0.000 2.864 250 T HA 0.550 4.900 4.350 0.000 0.000 0.299 250 T C -2.647 172.085 174.700 0.052 0.000 1.166 250 T CA -1.262 60.863 62.100 0.041 0.000 1.007 250 T CB 1.774 70.661 68.868 0.032 0.000 1.219 250 T HN -0.096 nan 8.240 nan 0.000 0.506 251 P HA -0.030 nan 4.420 nan 0.000 0.220 251 P C 1.192 178.517 177.300 0.042 0.000 1.148 251 P CA 0.962 64.090 63.100 0.047 0.000 0.803 251 P CB 0.007 31.725 31.700 0.030 0.000 0.782 252 E N -0.039 120.179 120.200 0.031 0.000 2.427 252 E HA -0.078 4.272 4.350 0.000 0.000 0.196 252 E C 1.814 178.423 176.600 0.016 0.000 1.028 252 E CA 0.230 56.643 56.400 0.022 0.000 0.864 252 E CB -0.364 29.347 29.700 0.018 0.000 0.813 252 E HN 0.189 nan 8.360 nan 0.000 0.514 253 R N 0.565 121.075 120.500 0.017 0.000 2.092 253 R HA 0.006 4.346 4.340 0.000 0.000 0.231 253 R C 2.253 178.533 176.300 -0.033 0.000 1.119 253 R CA 1.269 57.365 56.100 -0.006 0.000 0.970 253 R CB -0.161 30.134 30.300 -0.007 0.000 0.864 253 R HN 0.262 nan 8.270 nan 0.000 0.440 254 A N 0.963 123.772 122.820 -0.020 0.000 2.067 254 A HA -0.016 4.304 4.320 0.000 0.000 0.217 254 A C 0.530 178.104 177.584 -0.018 0.000 1.156 254 A CA 0.487 52.497 52.037 -0.045 0.000 0.683 254 A CB 0.092 19.096 19.000 0.007 0.000 0.808 254 A HN 0.072 nan 8.150 nan 0.000 0.455 255 E N 0.406 120.607 120.200 0.001 0.000 2.371 255 E HA 0.189 4.539 4.350 0.000 0.000 0.257 255 E C 0.055 176.654 176.600 -0.002 0.000 1.134 255 E CA -0.311 56.092 56.400 0.005 0.000 0.919 255 E CB 0.273 29.980 29.700 0.012 0.000 1.025 255 E HN 0.120 nan 8.360 nan 0.000 0.438 256 S N 1.622 117.324 115.700 0.002 0.000 3.074 256 S HA -0.101 4.369 4.470 0.000 0.000 0.359 256 S C 1.435 176.035 174.600 -0.000 0.000 1.207 256 S CA -0.242 57.959 58.200 0.001 0.000 1.061 256 S CB -0.081 63.122 63.200 0.005 0.000 0.769 256 S HN 0.409 nan 8.310 nan 0.000 0.512 257 L N 4.936 126.157 121.223 -0.003 0.000 2.129 257 L HA -0.045 4.295 4.340 0.000 0.000 0.212 257 L C 0.485 177.355 176.870 0.001 0.000 1.087 257 L CA 1.962 56.800 54.840 -0.003 0.000 0.757 257 L CB -0.599 41.457 42.059 -0.005 0.000 0.896 257 L HN 0.746 nan 8.230 nan 0.000 0.434 258 L N 0.000 121.224 121.223 0.002 0.000 2.949 258 L HA 0.000 4.340 4.340 0.000 0.000 0.249 258 L CA 0.000 54.842 54.840 0.004 0.000 0.813 258 L CB 0.000 42.061 42.059 0.003 0.000 0.961 258 L HN 0.000 nan 8.230 nan 0.000 0.502