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 3c36_1_A DATA FIRST_RESID 4 DATA SEQUENCE RTLIVTTILE EPYVMYRKSD KPLYGNDRFE GYCLDLLKEL SNILGFLYDV DATA SEQUENCE KLVPDGKYGA QNDKGEWNGM VKELIDHRAD LAVAPLTITY VREKVIDFSK DATA SEQUENCE PFMTLGISIL YRKGTPIDSA DDLAKQTKIE YGAVRDGSTM TFFKKSKIST DATA SEQUENCE YEKMWAFMSS RQQSALVKNS DEGIQRVLTT DYALLMESTS IEYVTQRNcN DATA SEQUENCE LTQIGGLIDS KGYGVGTPIG SPYRDKITIA ILQLQEEGKL HMMKEKWWRG DATA SEQUENCE NGcP 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 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.372 176.300 0.120 0.000 0.893 4 R CA 0.000 56.167 56.100 0.112 0.000 0.921 4 R CB 0.000 30.381 30.300 0.134 0.000 0.687 5 T N 4.947 119.548 114.554 0.078 0.000 2.733 5 T HA 0.387 4.738 4.350 0.001 0.000 0.294 5 T C 0.223 174.943 174.700 0.033 0.000 0.956 5 T CA -0.389 61.758 62.100 0.079 0.000 0.987 5 T CB 0.365 69.262 68.868 0.048 0.000 0.920 5 T HN 0.226 nan 8.240 nan 0.000 0.470 6 L N 4.015 125.249 121.223 0.018 0.000 2.350 6 L HA 0.439 4.780 4.340 0.001 0.000 0.275 6 L C 0.069 176.912 176.870 -0.045 0.000 1.099 6 L CA -1.112 53.647 54.840 -0.135 0.000 0.808 6 L CB 0.642 42.434 42.059 -0.445 0.000 1.149 6 L HN 0.370 nan 8.230 nan 0.000 0.442 7 I N 3.611 124.134 120.570 -0.079 0.000 2.325 7 I HA 0.233 4.403 4.170 0.001 0.000 0.291 7 I C 0.111 176.176 176.117 -0.086 0.000 1.019 7 I CA -0.333 60.941 61.300 -0.045 0.000 1.302 7 I CB 1.244 39.221 38.000 -0.039 0.000 1.401 7 I HN 0.165 nan 8.210 nan 0.000 0.485 8 V N 5.567 125.449 119.914 -0.054 0.000 2.409 8 V HA 0.304 4.425 4.120 0.001 0.000 0.291 8 V C 0.411 176.442 176.094 -0.106 0.000 1.020 8 V CA -0.592 61.646 62.300 -0.102 0.000 0.848 8 V CB 1.858 33.628 31.823 -0.088 0.000 0.990 8 V HN 0.828 nan 8.190 nan 0.000 0.430 9 T N 3.759 118.233 114.554 -0.134 0.000 2.856 9 T HA 0.587 4.938 4.350 0.001 0.000 0.292 9 T C -0.144 174.442 174.700 -0.190 0.000 0.980 9 T CA 0.244 62.256 62.100 -0.146 0.000 1.091 9 T CB 1.143 69.928 68.868 -0.139 0.000 0.936 9 T HN 0.934 nan 8.240 nan 0.000 0.503 10 T N 3.459 117.874 114.554 -0.231 0.000 2.671 10 T HA 0.706 5.056 4.350 0.001 0.000 0.300 10 T C -1.794 172.705 174.700 -0.334 0.000 1.238 10 T CA -0.658 61.267 62.100 -0.290 0.000 1.020 10 T CB 1.104 69.774 68.868 -0.330 0.000 1.503 10 T HN 0.668 nan 8.240 nan 0.000 0.497 11 I N 1.325 121.671 120.570 -0.373 0.000 2.827 11 I HA 0.504 4.674 4.170 0.001 0.000 0.298 11 I C -1.247 174.683 176.117 -0.311 0.000 1.235 11 I CA -1.165 59.913 61.300 -0.369 0.000 1.021 11 I CB 1.747 39.428 38.000 -0.531 0.000 1.259 11 I HN 0.588 nan 8.210 nan 0.000 0.427 12 L N 5.480 126.546 121.223 -0.263 0.000 2.410 12 L HA 0.308 4.648 4.340 0.001 0.000 0.273 12 L C -0.613 176.183 176.870 -0.123 0.000 1.144 12 L CA 0.429 55.132 54.840 -0.229 0.000 0.863 12 L CB 0.516 42.434 42.059 -0.234 0.000 1.140 12 L HN 0.530 nan 8.230 nan 0.000 0.463 13 E N 2.662 122.811 120.200 -0.085 0.000 2.415 13 E HA 0.181 4.532 4.350 0.001 0.000 0.302 13 E C -1.281 175.301 176.600 -0.029 0.000 0.907 13 E CA -0.450 55.951 56.400 0.002 0.000 0.798 13 E CB 1.186 30.938 29.700 0.087 0.000 1.315 13 E HN 0.458 nan 8.360 nan 0.000 0.396 14 E N 4.995 125.121 120.200 -0.123 0.000 2.360 14 E HA 0.135 4.486 4.350 0.001 0.000 0.269 14 E C -1.721 174.416 176.600 -0.773 0.000 1.022 14 E CA -1.474 54.710 56.400 -0.359 0.000 0.887 14 E CB 0.862 30.405 29.700 -0.262 0.000 0.990 14 E HN 0.326 nan 8.360 nan 0.000 0.426 15 P HA 0.042 nan 4.420 nan 0.000 0.259 15 P C -0.094 176.753 177.300 -0.755 0.000 1.530 15 P CA 0.179 62.752 63.100 -0.879 0.000 1.022 15 P CB 0.098 31.262 31.700 -0.895 0.000 1.514 16 Y N 0.099 120.159 120.300 -0.400 0.000 2.163 16 Y HA -0.007 4.543 4.550 0.001 0.000 0.288 16 Y C 1.344 177.062 175.900 -0.302 0.000 1.136 16 Y CA 0.937 58.889 58.100 -0.248 0.000 1.147 16 Y CB -0.100 38.275 38.460 -0.142 0.000 0.987 16 Y HN -0.252 nan 8.280 nan 0.000 0.509 17 V N 1.305 121.142 119.914 -0.129 0.000 2.567 17 V HA 0.340 4.460 4.120 0.001 0.000 0.298 17 V C -0.655 175.332 176.094 -0.178 0.000 1.047 17 V CA -0.894 61.287 62.300 -0.199 0.000 0.880 17 V CB 1.651 33.312 31.823 -0.271 0.000 1.009 17 V HN 0.097 nan 8.190 nan 0.000 0.429 18 M N 3.505 123.039 119.600 -0.110 0.000 2.550 18 M HA 0.592 5.072 4.480 0.001 0.000 0.292 18 M C -1.497 174.870 176.300 0.111 0.000 1.221 18 M CA -0.785 54.491 55.300 -0.040 0.000 0.873 18 M CB 2.837 35.431 32.600 -0.010 0.000 1.727 18 M HN 0.457 nan 8.290 nan 0.000 0.459 19 Y N 1.846 122.229 120.300 0.139 0.000 2.442 19 Y HA 0.234 4.785 4.550 0.001 0.000 0.330 19 Y C 0.693 176.628 175.900 0.057 0.000 1.129 19 Y CA 0.001 58.156 58.100 0.091 0.000 1.365 19 Y CB 0.312 38.797 38.460 0.041 0.000 1.233 19 Y HN 0.456 nan 8.280 nan 0.000 0.529 20 R N 2.586 123.217 120.500 0.218 0.000 2.738 20 R HA 0.149 4.489 4.340 0.001 0.000 0.268 20 R C -0.181 176.169 176.300 0.084 0.000 1.062 20 R CA -0.610 55.572 56.100 0.136 0.000 1.158 20 R CB 0.437 30.794 30.300 0.096 0.000 1.046 20 R HN 0.362 nan 8.270 nan 0.000 0.493 21 K N 1.335 121.779 120.400 0.073 0.000 2.227 21 K HA 0.244 4.564 4.320 0.001 0.000 0.280 21 K C -0.446 176.163 176.600 0.014 0.000 1.041 21 K CA -0.042 56.267 56.287 0.037 0.000 0.905 21 K CB 1.723 34.252 32.500 0.048 0.000 1.068 21 K HN 0.503 nan 8.250 nan 0.000 0.470 22 S N 1.499 117.191 115.700 -0.014 0.000 2.550 22 S HA 0.226 4.696 4.470 0.001 0.000 0.270 22 S C -0.198 174.385 174.600 -0.029 0.000 1.145 22 S CA -0.624 57.565 58.200 -0.019 0.000 0.852 22 S CB 1.085 64.267 63.200 -0.030 0.000 1.119 22 S HN 0.468 nan 8.310 nan 0.000 0.465 23 D N 1.628 122.017 120.400 -0.018 0.000 2.264 23 D HA 0.076 4.717 4.640 0.001 0.000 0.208 23 D C 0.626 176.910 176.300 -0.027 0.000 0.966 23 D CA 1.226 55.214 54.000 -0.019 0.000 0.864 23 D CB 0.130 40.924 40.800 -0.009 0.000 0.933 23 D HN 0.630 nan 8.370 nan 0.000 0.499 24 K N -0.136 120.245 120.400 -0.031 0.000 2.352 24 K HA 0.602 4.923 4.320 0.001 0.000 0.240 24 K C -2.957 173.597 176.600 -0.078 0.000 1.017 24 K CA -1.922 54.346 56.287 -0.032 0.000 0.851 24 K CB 1.091 33.594 32.500 0.004 0.000 1.261 24 K HN -0.344 nan 8.250 nan 0.000 0.451 25 P HA 0.103 nan 4.420 nan 0.000 0.266 25 P C -0.861 176.222 177.300 -0.362 0.000 1.195 25 P CA -0.024 62.919 63.100 -0.262 0.000 0.768 25 P CB 0.399 31.936 31.700 -0.272 0.000 0.838 26 L N 3.092 124.014 121.223 -0.503 0.000 2.334 26 L HA 0.527 4.867 4.340 0.001 0.000 0.272 26 L C -0.425 176.030 176.870 -0.692 0.000 1.020 26 L CA -0.775 53.815 54.840 -0.417 0.000 0.812 26 L CB 0.912 42.807 42.059 -0.274 0.000 1.264 26 L HN 0.354 nan 8.230 nan 0.000 0.439 27 Y N -0.267 119.965 120.300 -0.113 0.000 2.524 27 Y HA 0.632 5.183 4.550 0.001 0.000 0.347 27 Y C 0.771 176.617 175.900 -0.091 0.000 1.005 27 Y CA -0.058 57.987 58.100 -0.091 0.000 1.025 27 Y CB 1.931 40.357 38.460 -0.057 0.000 1.275 27 Y HN 0.789 nan 8.280 nan 0.000 0.460 28 G N 1.938 110.790 108.800 0.087 0.000 2.564 28 G HA2 -0.380 3.580 3.960 0.001 0.000 0.273 28 G HA3 -0.380 3.580 3.960 0.001 0.000 0.273 28 G C 0.669 175.587 174.900 0.030 0.000 1.242 28 G CA 0.556 45.699 45.100 0.072 0.000 0.951 28 G HN 0.683 nan 8.290 nan 0.000 0.564 29 N N 0.703 119.458 118.700 0.090 0.000 2.381 29 N HA -0.025 4.716 4.740 0.001 0.000 0.182 29 N C 1.625 177.188 175.510 0.087 0.000 1.025 29 N CA 1.390 54.551 53.050 0.186 0.000 0.888 29 N CB -0.333 38.255 38.487 0.168 0.000 0.965 29 N HN 0.595 nan 8.380 nan 0.000 0.438 30 D N 0.491 120.892 120.400 0.002 0.000 2.371 30 D HA 0.005 4.645 4.640 0.001 0.000 0.221 30 D C 1.555 177.787 176.300 -0.114 0.000 0.986 30 D CA 0.404 54.396 54.000 -0.014 0.000 0.899 30 D CB 0.174 40.979 40.800 0.009 0.000 0.902 30 D HN 0.152 nan 8.370 nan 0.000 0.530 31 R N -1.049 119.246 120.500 -0.342 0.000 2.189 31 R HA 0.043 4.383 4.340 0.001 0.000 0.218 31 R C -0.063 176.016 176.300 -0.368 0.000 1.074 31 R CA 0.493 56.288 56.100 -0.509 0.000 0.991 31 R CB 0.113 29.822 30.300 -0.986 0.000 0.883 31 R HN 0.135 nan 8.270 nan 0.000 0.457 32 F N 0.344 120.372 119.950 0.129 0.000 2.538 32 F HA 0.334 4.862 4.527 0.001 0.000 0.325 32 F C 0.210 176.042 175.800 0.053 0.000 1.066 32 F CA -1.401 56.643 58.000 0.073 0.000 0.946 32 F CB 1.400 40.407 39.000 0.013 0.000 1.199 32 F HN -0.066 nan 8.300 nan 0.000 0.473 33 E N 0.196 120.519 120.200 0.204 0.000 2.446 33 E HA 0.872 5.223 4.350 0.001 0.000 0.276 33 E C -0.624 175.839 176.600 -0.227 0.000 0.969 33 E CA -1.367 55.085 56.400 0.086 0.000 0.800 33 E CB 2.558 32.392 29.700 0.224 0.000 1.341 33 E HN 0.943 nan 8.360 nan 0.000 0.460 34 G N -0.360 108.047 108.800 -0.656 0.000 2.359 34 G HA2 -0.152 3.809 3.960 0.001 0.000 0.303 34 G HA3 -0.152 3.809 3.960 0.001 0.000 0.303 34 G C -0.596 173.529 174.900 -1.291 0.000 1.293 34 G CA -0.312 43.888 45.100 -1.501 0.000 0.964 34 G HN 0.678 nan 8.290 nan 0.000 0.531 35 Y N -0.243 119.204 120.300 -1.421 0.000 2.224 35 Y HA -0.088 4.462 4.550 0.001 0.000 0.289 35 Y C 2.931 178.676 175.900 -0.258 0.000 1.146 35 Y CA 3.042 60.750 58.100 -0.653 0.000 1.182 35 Y CB -0.223 38.116 38.460 -0.201 0.000 0.983 35 Y HN 0.540 nan 8.280 nan 0.000 0.524 36 C N -0.122 119.177 119.300 -0.003 0.000 2.446 36 C HA -0.077 4.384 4.460 0.001 0.000 0.279 36 C C 2.616 177.490 174.990 -0.194 0.000 1.366 36 C CA 0.287 59.268 59.018 -0.062 0.000 1.763 36 C CB -1.235 26.498 27.740 -0.012 0.000 1.929 36 C HN 0.586 nan 8.230 nan 0.000 0.509 37 L N 0.844 121.960 121.223 -0.178 0.000 2.056 37 L HA -0.081 4.259 4.340 0.001 0.000 0.207 37 L C 2.155 178.975 176.870 -0.084 0.000 1.078 37 L CA 1.997 56.778 54.840 -0.098 0.000 0.749 37 L CB -1.509 40.545 42.059 -0.008 0.000 0.901 37 L HN 0.318 nan 8.230 nan 0.000 0.433 38 D N -0.186 120.159 120.400 -0.091 0.000 2.117 38 D HA -0.191 4.449 4.640 0.001 0.000 0.197 38 D C 2.167 178.368 176.300 -0.166 0.000 0.987 38 D CA 0.858 54.830 54.000 -0.047 0.000 0.829 38 D CB -0.116 40.726 40.800 0.070 0.000 0.961 38 D HN 0.129 nan 8.370 nan 0.000 0.460 39 L N 0.378 121.413 121.223 -0.315 0.000 2.017 39 L HA -0.113 4.227 4.340 0.001 0.000 0.208 39 L C 2.079 178.802 176.870 -0.245 0.000 1.073 39 L CA 1.335 55.973 54.840 -0.336 0.000 0.745 39 L CB -0.700 41.063 42.059 -0.494 0.000 0.894 39 L HN 0.015 nan 8.230 nan 0.000 0.432 40 L N -0.281 120.777 121.223 -0.275 0.000 2.079 40 L HA -0.223 4.117 4.340 0.001 0.000 0.210 40 L C 2.482 179.152 176.870 -0.334 0.000 1.081 40 L CA 1.773 56.397 54.840 -0.360 0.000 0.752 40 L CB -0.820 40.905 42.059 -0.556 0.000 0.896 40 L HN 0.280 nan 8.230 nan 0.000 0.433 41 K N -0.533 119.773 120.400 -0.157 0.000 2.001 41 K HA -0.204 4.117 4.320 0.001 0.000 0.214 41 K C 1.954 178.512 176.600 -0.070 0.000 1.050 41 K CA 1.849 58.131 56.287 -0.008 0.000 0.934 41 K CB -0.270 32.253 32.500 0.038 0.000 0.718 41 K HN 0.386 nan 8.250 nan 0.000 0.443 42 E N 0.951 121.102 120.200 -0.082 0.000 2.085 42 E HA -0.177 4.174 4.350 0.001 0.000 0.194 42 E C 2.236 178.785 176.600 -0.084 0.000 0.994 42 E CA 1.011 57.369 56.400 -0.070 0.000 0.801 42 E CB -0.333 29.330 29.700 -0.062 0.000 0.743 42 E HN 0.314 nan 8.360 nan 0.000 0.453 43 L N 0.870 122.035 121.223 -0.097 0.000 2.046 43 L HA -0.174 4.167 4.340 0.001 0.000 0.208 43 L C 2.768 179.499 176.870 -0.231 0.000 1.077 43 L CA 1.326 56.139 54.840 -0.045 0.000 0.747 43 L CB -0.598 41.516 42.059 0.092 0.000 0.896 43 L HN 0.115 nan 8.230 nan 0.000 0.432 44 S N 0.386 115.758 115.700 -0.546 0.000 2.359 44 S HA -0.210 4.260 4.470 0.001 0.000 0.224 44 S C 1.884 176.235 174.600 -0.414 0.000 1.035 44 S CA 1.806 59.424 58.200 -0.970 0.000 1.018 44 S CB -0.282 62.572 63.200 -0.576 0.000 0.876 44 S HN 0.429 nan 8.310 nan 0.000 0.448 45 N N 1.354 119.929 118.700 -0.208 0.000 2.149 45 N HA 0.004 4.745 4.740 0.001 0.000 0.188 45 N C 1.733 177.201 175.510 -0.071 0.000 1.019 45 N CA 1.565 54.552 53.050 -0.104 0.000 0.857 45 N CB -0.528 37.924 38.487 -0.058 0.000 0.997 45 N HN 0.515 nan 8.380 nan 0.000 0.426 46 I N 0.133 120.667 120.570 -0.059 0.000 2.233 46 I HA -0.149 4.021 4.170 0.001 0.000 0.243 46 I C 1.663 177.793 176.117 0.022 0.000 1.093 46 I CA 0.890 62.187 61.300 -0.005 0.000 1.380 46 I CB 0.021 38.033 38.000 0.019 0.000 1.067 46 I HN 0.027 nan 8.210 nan 0.000 0.413 47 L N -0.141 121.102 121.223 0.033 0.000 2.513 47 L HA 0.284 4.624 4.340 0.001 0.000 0.222 47 L C 1.071 178.029 176.870 0.146 0.000 1.096 47 L CA 0.295 55.226 54.840 0.152 0.000 0.857 47 L CB -0.095 42.186 42.059 0.369 0.000 1.026 47 L HN 0.398 nan 8.230 nan 0.000 0.469 48 G N 1.532 110.328 108.800 -0.006 0.000 2.353 48 G HA2 -0.290 3.670 3.960 0.001 0.000 0.294 48 G HA3 -0.290 3.670 3.960 0.001 0.000 0.294 48 G C -0.254 174.723 174.900 0.130 0.000 1.077 48 G CA 0.254 45.362 45.100 0.012 0.000 1.098 48 G HN 0.310 nan 8.290 nan 0.000 0.511 49 F N -1.510 118.502 119.950 0.104 0.000 2.593 49 F HA 0.883 5.411 4.527 0.001 0.000 0.320 49 F C -0.054 175.815 175.800 0.114 0.000 1.060 49 F CA -2.256 55.803 58.000 0.099 0.000 0.940 49 F CB 1.220 40.264 39.000 0.073 0.000 1.268 49 F HN 0.092 nan 8.300 nan 0.000 0.475 50 L N 1.946 123.354 121.223 0.309 0.000 2.400 50 L HA 0.588 4.928 4.340 0.001 0.000 0.264 50 L C -0.983 176.107 176.870 0.367 0.000 1.061 50 L CA -1.203 53.731 54.840 0.157 0.000 0.799 50 L CB 1.573 43.651 42.059 0.032 0.000 1.240 50 L HN 0.887 nan 8.230 nan 0.000 0.461 51 Y N -1.659 118.739 120.300 0.164 0.000 2.581 51 Y HA 0.606 5.156 4.550 0.001 0.000 0.337 51 Y C -1.475 174.473 175.900 0.079 0.000 1.108 51 Y CA -1.464 56.720 58.100 0.139 0.000 1.033 51 Y CB 1.355 39.946 38.460 0.218 0.000 1.318 51 Y HN 0.345 nan 8.280 nan 0.000 0.459 52 D N 1.687 122.223 120.400 0.227 0.000 2.542 52 D HA 0.431 5.071 4.640 0.001 0.000 0.252 52 D C -1.481 174.922 176.300 0.172 0.000 1.222 52 D CA -0.318 53.772 54.000 0.149 0.000 0.895 52 D CB 2.236 43.085 40.800 0.081 0.000 1.207 52 D HN 0.553 nan 8.370 nan 0.000 0.558 53 V N 4.731 124.776 119.914 0.219 0.000 2.461 53 V HA 0.340 4.461 4.120 0.001 0.000 0.275 53 V C 0.408 176.576 176.094 0.122 0.000 1.047 53 V CA -0.235 62.149 62.300 0.140 0.000 0.955 53 V CB 1.093 33.018 31.823 0.169 0.000 0.988 53 V HN 0.357 nan 8.190 nan 0.000 0.471 54 K N 5.441 125.848 120.400 0.011 0.000 2.426 54 K HA 0.573 4.894 4.320 0.001 0.000 0.254 54 K C -1.095 175.461 176.600 -0.074 0.000 0.936 54 K CA -0.737 55.562 56.287 0.019 0.000 0.801 54 K CB 2.433 34.938 32.500 0.008 0.000 1.139 54 K HN 0.474 nan 8.250 nan 0.000 0.424 55 L N 2.389 123.583 121.223 -0.048 0.000 2.426 55 L HA 0.154 4.494 4.340 0.001 0.000 0.271 55 L C 0.589 177.408 176.870 -0.084 0.000 1.169 55 L CA -0.605 54.165 54.840 -0.117 0.000 0.836 55 L CB 0.943 42.968 42.059 -0.055 0.000 1.112 55 L HN 0.367 nan 8.230 nan 0.000 0.465 56 V N 6.291 126.129 119.914 -0.127 0.000 2.599 56 V HA 0.036 4.157 4.120 0.001 0.000 0.300 56 V C -1.297 174.760 176.094 -0.061 0.000 1.034 56 V CA -0.793 61.447 62.300 -0.100 0.000 1.115 56 V CB 1.264 33.002 31.823 -0.140 0.000 0.934 56 V HN 0.654 nan 8.190 nan 0.000 0.485 57 P HA -0.090 nan 4.420 nan 0.000 0.217 57 P C 0.888 178.182 177.300 -0.009 0.000 1.150 57 P CA 1.373 64.467 63.100 -0.011 0.000 0.832 57 P CB 0.075 31.774 31.700 -0.000 0.000 0.787 58 D N -1.715 118.678 120.400 -0.012 0.000 2.349 58 D HA 0.068 4.709 4.640 0.001 0.000 0.224 58 D C 1.295 177.590 176.300 -0.009 0.000 1.029 58 D CA 0.630 54.629 54.000 -0.002 0.000 0.879 58 D CB -1.108 39.698 40.800 0.011 0.000 0.906 58 D HN 0.171 nan 8.370 nan 0.000 0.528 59 G N 0.216 108.992 108.800 -0.039 0.000 2.179 59 G HA2 -0.264 3.697 3.960 0.001 0.000 0.257 59 G HA3 -0.264 3.697 3.960 0.001 0.000 0.257 59 G C -0.012 174.856 174.900 -0.053 0.000 1.010 59 G CA 0.280 45.346 45.100 -0.057 0.000 0.736 59 G HN 0.387 nan 8.290 nan 0.000 0.513 60 K N -1.361 119.009 120.400 -0.050 0.000 2.281 60 K HA 0.572 4.893 4.320 0.001 0.000 0.242 60 K C 0.590 177.161 176.600 -0.050 0.000 0.971 60 K CA -1.026 55.270 56.287 0.015 0.000 0.834 60 K CB 1.181 33.724 32.500 0.072 0.000 1.181 60 K HN 0.018 nan 8.250 nan 0.000 0.435 61 Y N 0.463 120.780 120.300 0.028 0.000 2.176 61 Y HA 0.066 4.616 4.550 0.001 0.000 0.291 61 Y C 1.210 177.159 175.900 0.082 0.000 1.122 61 Y CA 1.405 59.524 58.100 0.031 0.000 1.128 61 Y CB 0.390 38.870 38.460 0.034 0.000 1.005 61 Y HN 0.847 nan 8.280 nan 0.000 0.509 62 G N -0.663 108.323 108.800 0.310 0.000 2.400 62 G HA2 0.475 4.435 3.960 0.001 0.000 0.199 62 G HA3 0.475 4.435 3.960 0.001 0.000 0.199 62 G C -1.546 173.644 174.900 0.483 0.000 1.383 62 G CA -0.513 44.816 45.100 0.382 0.000 1.117 62 G HN 0.446 nan 8.290 nan 0.000 0.621 63 A N 2.300 125.314 122.820 0.323 0.000 2.566 63 A HA 0.930 5.250 4.320 0.001 0.000 0.292 63 A C -0.344 176.980 177.584 -0.433 0.000 1.112 63 A CA -0.726 51.308 52.037 -0.006 0.000 0.707 63 A CB 1.580 20.586 19.000 0.009 0.000 1.302 63 A HN 0.721 nan 8.150 nan 0.000 0.409 64 Q N 0.897 120.206 119.800 -0.819 0.000 2.230 64 Q HA 0.322 4.663 4.340 0.001 0.000 0.253 64 Q C -0.175 175.590 176.000 -0.392 0.000 0.919 64 Q CA -0.859 54.432 55.803 -0.853 0.000 0.908 64 Q CB 1.412 29.606 28.738 -0.906 0.000 1.245 64 Q HN 0.837 nan 8.270 nan 0.000 0.437 65 N N 0.761 119.290 118.700 -0.285 0.000 2.418 65 N HA 0.021 4.762 4.740 0.001 0.000 0.283 65 N C 0.087 175.517 175.510 -0.133 0.000 1.267 65 N CA -0.278 52.681 53.050 -0.152 0.000 0.975 65 N CB 0.356 38.786 38.487 -0.095 0.000 1.167 65 N HN 0.352 nan 8.380 nan 0.000 0.581 66 D N -0.334 120.021 120.400 -0.076 0.000 2.158 66 D HA -0.148 4.492 4.640 0.001 0.000 0.197 66 D C 0.859 177.127 176.300 -0.052 0.000 0.995 66 D CA 1.527 55.496 54.000 -0.052 0.000 0.846 66 D CB -0.051 40.733 40.800 -0.028 0.000 0.941 66 D HN 0.601 nan 8.370 nan 0.000 0.456 67 K N -0.459 119.909 120.400 -0.053 0.000 2.487 67 K HA 0.151 4.471 4.320 0.001 0.000 0.192 67 K C 1.153 177.723 176.600 -0.051 0.000 1.027 67 K CA 0.493 56.757 56.287 -0.038 0.000 1.054 67 K CB 0.527 33.013 32.500 -0.024 0.000 0.824 67 K HN 0.152 nan 8.250 nan 0.000 0.510 68 G N 2.059 110.796 108.800 -0.105 0.000 2.143 68 G HA2 -0.281 3.680 3.960 0.001 0.000 0.249 68 G HA3 -0.281 3.680 3.960 0.001 0.000 0.249 68 G C -0.432 174.357 174.900 -0.185 0.000 0.981 68 G CA -0.004 45.009 45.100 -0.145 0.000 0.665 68 G HN 0.407 nan 8.290 nan 0.000 0.528 69 E N -0.893 119.213 120.200 -0.157 0.000 2.301 69 E HA 0.470 4.820 4.350 0.001 0.000 0.275 69 E C -0.088 176.405 176.600 -0.179 0.000 1.030 69 E CA -0.701 55.658 56.400 -0.068 0.000 0.852 69 E CB 0.749 30.441 29.700 -0.014 0.000 1.060 69 E HN 0.380 nan 8.360 nan 0.000 0.401 70 W N 2.319 123.625 121.300 0.011 0.000 2.436 70 W HA 0.212 4.872 4.660 0.001 0.000 0.347 70 W C 0.560 177.084 176.519 0.009 0.000 1.136 70 W CA -0.263 57.089 57.345 0.011 0.000 1.286 70 W CB 0.799 30.261 29.460 0.003 0.000 1.253 70 W HN 0.566 nan 8.180 nan 0.000 0.617 71 N N 0.254 119.127 118.700 0.287 0.000 3.091 71 N HA 0.765 5.505 4.740 0.001 0.000 0.329 71 N C 0.375 175.986 175.510 0.168 0.000 1.430 71 N CA -0.014 53.138 53.050 0.169 0.000 0.755 71 N CB 0.194 38.740 38.487 0.098 0.000 1.626 71 N HN 0.748 nan 8.380 nan 0.000 0.614 72 G N -0.360 108.492 108.800 0.087 0.000 2.601 72 G HA2 -0.310 3.650 3.960 0.001 0.000 0.261 72 G HA3 -0.310 3.650 3.960 0.001 0.000 0.261 72 G C 0.696 175.595 174.900 -0.002 0.000 1.289 72 G CA 0.616 45.740 45.100 0.040 0.000 0.920 72 G HN 0.677 nan 8.290 nan 0.000 0.571 73 M N -0.477 119.092 119.600 -0.051 0.000 2.213 73 M HA -0.084 4.396 4.480 0.001 0.000 0.263 73 M C 2.759 178.998 176.300 -0.102 0.000 1.062 73 M CA 1.866 57.106 55.300 -0.099 0.000 1.105 73 M CB -0.507 32.006 32.600 -0.145 0.000 1.385 73 M HN 0.365 nan 8.290 nan 0.000 0.417 74 V N 0.549 120.424 119.914 -0.065 0.000 2.295 74 V HA -0.269 3.852 4.120 0.001 0.000 0.246 74 V C 2.391 178.390 176.094 -0.160 0.000 1.049 74 V CA 1.950 64.144 62.300 -0.176 0.000 1.024 74 V CB -0.704 30.993 31.823 -0.211 0.000 0.648 74 V HN 0.387 nan 8.190 nan 0.000 0.447 75 K N 0.316 120.707 120.400 -0.014 0.000 2.097 75 K HA -0.150 4.171 4.320 0.001 0.000 0.205 75 K C 2.031 178.609 176.600 -0.037 0.000 1.050 75 K CA 1.284 57.582 56.287 0.019 0.000 0.938 75 K CB -0.332 32.236 32.500 0.114 0.000 0.718 75 K HN 0.403 nan 8.250 nan 0.000 0.442 76 E N 0.552 120.718 120.200 -0.056 0.000 2.085 76 E HA -0.190 4.161 4.350 0.001 0.000 0.194 76 E C 2.048 178.574 176.600 -0.123 0.000 0.994 76 E CA 1.294 57.648 56.400 -0.076 0.000 0.801 76 E CB -0.252 29.396 29.700 -0.086 0.000 0.743 76 E HN 0.366 nan 8.360 nan 0.000 0.453 77 L N 0.239 121.353 121.223 -0.182 0.000 2.072 77 L HA -0.090 4.251 4.340 0.001 0.000 0.205 77 L C 2.606 179.297 176.870 -0.297 0.000 1.079 77 L CA 0.620 55.297 54.840 -0.271 0.000 0.752 77 L CB -0.371 41.501 42.059 -0.311 0.000 0.906 77 L HN 0.060 nan 8.230 nan 0.000 0.436 78 I N 0.230 120.670 120.570 -0.217 0.000 2.194 78 I HA -0.322 3.848 4.170 0.001 0.000 0.246 78 I C 1.461 177.576 176.117 -0.002 0.000 1.093 78 I CA 1.359 62.575 61.300 -0.141 0.000 1.355 78 I CB -0.298 37.631 38.000 -0.118 0.000 1.046 78 I HN 0.275 nan 8.210 nan 0.000 0.413 79 D N -0.578 119.823 120.400 0.001 0.000 2.349 79 D HA -0.029 4.612 4.640 0.001 0.000 0.224 79 D C 0.312 176.699 176.300 0.145 0.000 1.029 79 D CA 0.377 54.423 54.000 0.077 0.000 0.879 79 D CB -0.231 40.592 40.800 0.039 0.000 0.906 79 D HN 0.329 nan 8.370 nan 0.000 0.528 80 H N -0.640 118.398 119.070 -0.052 0.000 2.770 80 H HA -0.173 4.384 4.556 0.001 0.000 0.309 80 H C 0.992 176.294 175.328 -0.043 0.000 1.206 80 H CA 0.475 56.493 56.048 -0.049 0.000 1.147 80 H CB -0.950 28.789 29.762 -0.038 0.000 1.422 80 H HN 0.316 nan 8.280 nan 0.000 0.420 81 R N -0.298 120.202 120.500 0.000 0.000 2.280 81 R HA 0.404 4.745 4.340 0.001 0.000 0.195 81 R C 0.830 177.105 176.300 -0.040 0.000 0.935 81 R CA 0.808 56.903 56.100 -0.009 0.000 1.033 81 R CB 0.917 31.210 30.300 -0.012 0.000 0.964 81 R HN 0.252 nan 8.270 nan 0.000 0.489 82 A N -0.066 122.705 122.820 -0.082 0.000 2.539 82 A HA 0.321 4.641 4.320 0.001 0.000 0.296 82 A C -0.618 176.878 177.584 -0.147 0.000 1.073 82 A CA -0.805 51.168 52.037 -0.107 0.000 0.700 82 A CB 1.621 20.547 19.000 -0.123 0.000 1.296 82 A HN -0.071 nan 8.150 nan 0.000 0.405 83 D N -0.023 120.280 120.400 -0.161 0.000 2.216 83 D HA 0.168 4.808 4.640 0.001 0.000 0.208 83 D C 0.137 176.291 176.300 -0.243 0.000 0.960 83 D CA 1.313 55.191 54.000 -0.203 0.000 0.861 83 D CB 0.276 40.914 40.800 -0.269 0.000 0.985 83 D HN 0.436 nan 8.370 nan 0.000 0.493 84 L N -0.028 121.049 121.223 -0.243 0.000 2.393 84 L HA 0.607 4.947 4.340 0.001 0.000 0.260 84 L C -0.906 175.849 176.870 -0.193 0.000 1.002 84 L CA -1.082 53.620 54.840 -0.230 0.000 0.818 84 L CB 2.473 44.370 42.059 -0.271 0.000 1.369 84 L HN -0.245 nan 8.230 nan 0.000 0.412 85 A N 2.063 124.778 122.820 -0.174 0.000 2.287 85 A HA 0.760 5.080 4.320 0.001 0.000 0.317 85 A C -0.871 176.656 177.584 -0.095 0.000 1.220 85 A CA -0.468 51.480 52.037 -0.149 0.000 0.835 85 A CB 1.246 20.152 19.000 -0.156 0.000 1.180 85 A HN 0.367 nan 8.150 nan 0.000 0.500 86 V N 2.106 121.951 119.914 -0.115 0.000 2.349 86 V HA 0.785 4.906 4.120 0.001 0.000 0.284 86 V C 0.298 176.336 176.094 -0.093 0.000 1.014 86 V CA 0.520 62.767 62.300 -0.088 0.000 0.826 86 V CB 0.405 32.132 31.823 -0.160 0.000 1.009 86 V HN 1.518 nan 8.190 nan 0.000 0.431 87 A N 6.498 129.313 122.820 -0.008 0.000 2.483 87 A HA 0.817 5.138 4.320 0.001 0.000 0.294 87 A C -3.064 174.438 177.584 -0.137 0.000 1.077 87 A CA -0.877 51.104 52.037 -0.093 0.000 0.633 87 A CB 1.434 20.345 19.000 -0.148 0.000 1.318 87 A HN 0.436 nan 8.150 nan 0.000 0.455 88 P HA 0.307 nan 4.420 nan 0.000 0.230 88 P C -0.814 175.995 177.300 -0.818 0.000 1.791 88 P CA 0.161 62.428 63.100 -1.387 0.000 1.020 88 P CB -0.360 30.223 31.700 -1.862 0.000 1.977 89 L N 2.263 123.351 121.223 -0.224 0.000 2.268 89 L HA 0.293 4.633 4.340 0.001 0.000 0.289 89 L C 0.087 177.076 176.870 0.198 0.000 1.064 89 L CA 0.129 55.050 54.840 0.136 0.000 0.824 89 L CB 0.447 42.674 42.059 0.281 0.000 1.202 89 L HN -0.023 nan 8.230 nan 0.000 0.433 90 T N 6.201 120.849 114.554 0.158 0.000 2.888 90 T HA 0.276 4.626 4.350 0.001 0.000 0.301 90 T C 0.560 175.152 174.700 -0.180 0.000 1.001 90 T CA 0.101 62.255 62.100 0.090 0.000 1.147 90 T CB 0.068 68.965 68.868 0.048 0.000 0.931 90 T HN 0.396 nan 8.240 nan 0.000 0.541 91 I N 4.512 124.799 120.570 -0.473 0.000 2.421 91 I HA 0.198 4.368 4.170 0.001 0.000 0.291 91 I C 1.111 176.976 176.117 -0.421 0.000 1.089 91 I CA -0.046 60.699 61.300 -0.925 0.000 1.354 91 I CB 0.068 37.586 38.000 -0.804 0.000 1.413 91 I HN 0.717 nan 8.210 nan 0.000 0.513 92 T N 1.864 116.257 114.554 -0.268 0.000 2.906 92 T HA 0.247 4.597 4.350 0.001 0.000 0.295 92 T C 0.654 175.401 174.700 0.078 0.000 1.075 92 T CA -0.680 61.406 62.100 -0.024 0.000 1.005 92 T CB 1.343 70.255 68.868 0.074 0.000 1.136 92 T HN 0.494 nan 8.240 nan 0.000 0.498 93 Y N 2.427 122.732 120.300 0.009 0.000 2.081 93 Y HA -0.185 4.366 4.550 0.001 0.000 0.280 93 Y C 2.313 178.270 175.900 0.095 0.000 1.163 93 Y CA 2.756 60.879 58.100 0.038 0.000 1.135 93 Y CB -0.698 37.778 38.460 0.027 0.000 0.970 93 Y HN 0.521 nan 8.280 nan 0.000 0.498 94 V N -1.012 119.035 119.914 0.222 0.000 2.515 94 V HA -0.178 3.943 4.120 0.001 0.000 0.250 94 V C 2.186 178.398 176.094 0.197 0.000 1.058 94 V CA 2.003 64.431 62.300 0.213 0.000 1.064 94 V CB -0.795 31.267 31.823 0.397 0.000 0.675 94 V HN 0.337 nan 8.190 nan 0.000 0.461 95 R N -0.053 120.550 120.500 0.172 0.000 2.119 95 R HA 0.025 4.365 4.340 0.001 0.000 0.222 95 R C 2.410 178.718 176.300 0.012 0.000 1.088 95 R CA 1.141 57.241 56.100 -0.001 0.000 0.984 95 R CB -0.282 30.161 30.300 0.239 0.000 0.884 95 R HN 0.529 nan 8.270 nan 0.000 0.447 96 E N 0.998 121.264 120.200 0.109 0.000 2.265 96 E HA -0.166 4.184 4.350 0.001 0.000 0.196 96 E C 1.431 177.988 176.600 -0.072 0.000 0.996 96 E CA 1.003 57.451 56.400 0.079 0.000 0.832 96 E CB 0.120 29.854 29.700 0.056 0.000 0.756 96 E HN 0.301 nan 8.360 nan 0.000 0.491 97 K N 0.261 120.569 120.400 -0.154 0.000 2.365 97 K HA -0.072 4.248 4.320 0.001 0.000 0.199 97 K C 2.020 178.538 176.600 -0.136 0.000 1.045 97 K CA 1.032 57.224 56.287 -0.158 0.000 0.962 97 K CB 0.307 32.694 32.500 -0.188 0.000 0.759 97 K HN 0.077 nan 8.250 nan 0.000 0.469 98 V N -2.082 117.702 119.914 -0.217 0.000 3.562 98 V HA 0.289 4.409 4.120 0.001 0.000 0.270 98 V C 0.504 176.405 176.094 -0.321 0.000 1.418 98 V CA -0.439 61.686 62.300 -0.292 0.000 1.033 98 V CB -0.303 31.222 31.823 -0.498 0.000 0.820 98 V HN 0.147 nan 8.190 nan 0.000 0.441 99 I N -2.666 117.704 120.570 -0.335 0.000 3.145 99 I HA 0.773 4.944 4.170 0.001 0.000 0.313 99 I C -1.364 174.585 176.117 -0.281 0.000 1.122 99 I CA -0.795 60.291 61.300 -0.357 0.000 0.987 99 I CB 2.139 39.828 38.000 -0.518 0.000 1.236 99 I HN -0.198 nan 8.210 nan 0.000 0.453 100 D N 1.593 121.825 120.400 -0.279 0.000 2.217 100 D HA 0.579 5.220 4.640 0.001 0.000 0.248 100 D C -1.304 174.841 176.300 -0.258 0.000 1.008 100 D CA 0.232 54.141 54.000 -0.152 0.000 0.914 100 D CB 1.870 42.622 40.800 -0.080 0.000 1.182 100 D HN 0.344 nan 8.370 nan 0.000 0.451 101 F N 0.035 119.961 119.950 -0.040 0.000 2.563 101 F HA 0.241 4.768 4.527 0.001 0.000 0.316 101 F C 0.990 176.796 175.800 0.011 0.000 1.076 101 F CA -0.896 57.096 58.000 -0.014 0.000 0.921 101 F CB 1.546 40.537 39.000 -0.014 0.000 1.209 101 F HN 0.151 nan 8.300 nan 0.000 0.462 102 S N 1.590 117.440 115.700 0.251 0.000 2.596 102 S HA 0.283 4.753 4.470 0.001 0.000 0.260 102 S C -0.043 174.659 174.600 0.169 0.000 1.336 102 S CA -0.874 57.438 58.200 0.187 0.000 0.993 102 S CB 0.478 63.798 63.200 0.201 0.000 0.923 102 S HN 0.584 nan 8.310 nan 0.000 0.567 103 K N 1.227 121.697 120.400 0.117 0.000 2.286 103 K HA 0.196 4.516 4.320 0.001 0.000 0.256 103 K C -2.370 174.274 176.600 0.074 0.000 0.999 103 K CA -1.192 55.138 56.287 0.071 0.000 0.908 103 K CB -0.353 32.181 32.500 0.056 0.000 0.981 103 K HN 0.499 nan 8.250 nan 0.000 0.500 104 P HA -0.021 nan 4.420 nan 0.000 0.271 104 P C -0.154 177.163 177.300 0.028 0.000 1.216 104 P CA 0.081 63.130 63.100 -0.084 0.000 0.776 104 P CB 0.176 31.772 31.700 -0.172 0.000 0.881 105 F N 0.496 120.517 119.950 0.118 0.000 2.754 105 F HA 0.475 5.003 4.527 0.001 0.000 0.297 105 F C 0.543 176.438 175.800 0.157 0.000 1.122 105 F CA -0.153 57.941 58.000 0.157 0.000 1.400 105 F CB 0.091 39.225 39.000 0.224 0.000 1.117 105 F HN 0.091 nan 8.300 nan 0.000 0.587 106 M N 1.438 120.936 119.600 -0.170 0.000 2.371 106 M HA 0.373 4.853 4.480 0.001 0.000 0.287 106 M C -1.102 175.010 176.300 -0.313 0.000 1.149 106 M CA -0.564 54.654 55.300 -0.136 0.000 0.929 106 M CB 2.266 34.838 32.600 -0.046 0.000 1.683 106 M HN 0.155 nan 8.290 nan 0.000 0.470 107 T N 2.382 116.791 114.554 -0.242 0.000 2.929 107 T HA 0.888 5.238 4.350 0.001 0.000 0.284 107 T C -0.486 174.033 174.700 -0.302 0.000 1.014 107 T CA -0.647 61.291 62.100 -0.271 0.000 1.051 107 T CB 1.422 70.186 68.868 -0.173 0.000 1.028 107 T HN 0.772 nan 8.240 nan 0.000 0.485 108 L N -1.464 119.564 121.223 -0.325 0.000 3.064 108 L HA 0.996 5.336 4.340 0.001 0.000 0.282 108 L C -0.421 176.298 176.870 -0.252 0.000 1.045 108 L CA -1.165 53.504 54.840 -0.285 0.000 0.986 108 L CB 1.097 42.920 42.059 -0.394 0.000 1.571 108 L HN 1.085 nan 8.230 nan 0.000 0.377 109 G N -0.391 108.282 108.800 -0.211 0.000 2.660 109 G HA2 0.633 4.594 3.960 0.001 0.000 0.290 109 G HA3 0.633 4.594 3.960 0.001 0.000 0.290 109 G C -1.550 173.228 174.900 -0.202 0.000 1.432 109 G CA -0.970 43.992 45.100 -0.231 0.000 0.807 109 G HN 0.693 nan 8.290 nan 0.000 0.485 110 I N 1.063 121.471 120.570 -0.271 0.000 2.634 110 I HA 0.416 4.586 4.170 0.001 0.000 0.284 110 I C 0.875 176.912 176.117 -0.133 0.000 1.124 110 I CA 0.523 61.702 61.300 -0.202 0.000 1.417 110 I CB 1.439 39.244 38.000 -0.324 0.000 1.396 110 I HN 0.475 nan 8.210 nan 0.000 0.571 111 S N 5.532 121.204 115.700 -0.047 0.000 2.973 111 S HA 0.683 5.153 4.470 0.001 0.000 0.317 111 S C -1.036 173.572 174.600 0.013 0.000 1.196 111 S CA -0.661 57.527 58.200 -0.020 0.000 0.894 111 S CB 1.069 64.262 63.200 -0.012 0.000 1.292 111 S HN 0.384 nan 8.310 nan 0.000 0.614 112 I N 2.157 122.735 120.570 0.013 0.000 2.465 112 I HA 0.488 4.659 4.170 0.001 0.000 0.291 112 I C -1.172 174.976 176.117 0.052 0.000 1.014 112 I CA -0.721 60.583 61.300 0.007 0.000 1.093 112 I CB 1.844 39.816 38.000 -0.046 0.000 1.267 112 I HN 0.442 nan 8.210 nan 0.000 0.431 113 L N 8.003 129.272 121.223 0.077 0.000 2.272 113 L HA 0.565 4.905 4.340 0.001 0.000 0.289 113 L C -1.347 175.646 176.870 0.206 0.000 1.032 113 L CA 0.152 55.068 54.840 0.127 0.000 0.810 113 L CB 0.696 42.834 42.059 0.132 0.000 1.205 113 L HN 0.504 nan 8.230 nan 0.000 0.422 114 Y N 3.716 124.032 120.300 0.026 0.000 2.840 114 Y HA 0.546 5.097 4.550 0.001 0.000 0.324 114 Y C -0.543 175.376 175.900 0.031 0.000 1.378 114 Y CA -1.407 56.707 58.100 0.023 0.000 1.077 114 Y CB 1.322 39.779 38.460 -0.005 0.000 1.361 114 Y HN 0.569 nan 8.280 nan 0.000 0.459 115 R N 2.070 122.282 120.500 -0.479 0.000 2.641 115 R HA 0.289 4.629 4.340 0.001 0.000 0.269 115 R C -0.634 175.547 176.300 -0.199 0.000 1.074 115 R CA -0.600 55.281 56.100 -0.365 0.000 1.133 115 R CB 0.503 30.506 30.300 -0.494 0.000 1.029 115 R HN 0.484 nan 8.270 nan 0.000 0.488 116 K N 0.179 120.514 120.400 -0.107 0.000 2.258 116 K HA 0.139 4.460 4.320 0.001 0.000 0.264 116 K C 0.690 177.253 176.600 -0.062 0.000 1.007 116 K CA 0.682 56.938 56.287 -0.052 0.000 0.941 116 K CB 0.819 33.302 32.500 -0.029 0.000 0.966 116 K HN 0.863 nan 8.250 nan 0.000 0.480 117 G N 1.170 109.956 108.800 -0.023 0.000 2.149 117 G HA2 -0.248 3.713 3.960 0.001 0.000 0.235 117 G HA3 -0.248 3.713 3.960 0.001 0.000 0.235 117 G C 0.098 174.993 174.900 -0.008 0.000 1.018 117 G CA 0.492 45.584 45.100 -0.014 0.000 0.728 117 G HN 0.723 nan 8.290 nan 0.000 0.508 118 T N -2.964 111.598 114.554 0.013 0.000 2.938 118 T HA 0.762 5.113 4.350 0.001 0.000 0.285 118 T C -0.876 173.869 174.700 0.076 0.000 1.028 118 T CA -0.758 61.375 62.100 0.055 0.000 1.005 118 T CB 2.222 71.169 68.868 0.133 0.000 1.157 118 T HN -0.076 nan 8.240 nan 0.000 0.550 119 P HA 0.290 nan 4.420 nan 0.000 0.245 119 P C -0.106 177.224 177.300 0.049 0.000 1.212 119 P CA -0.061 63.070 63.100 0.052 0.000 0.774 119 P CB -0.043 31.679 31.700 0.038 0.000 0.999 120 I N 1.053 121.674 120.570 0.084 0.000 2.416 120 I HA 0.060 4.231 4.170 0.001 0.000 0.288 120 I C 0.905 177.037 176.117 0.024 0.000 1.051 120 I CA 0.329 61.644 61.300 0.025 0.000 1.375 120 I CB 0.812 38.797 38.000 -0.026 0.000 1.407 120 I HN -0.124 nan 8.210 nan 0.000 0.516 121 D N 3.006 123.399 120.400 -0.010 0.000 2.520 121 D HA 0.101 4.742 4.640 0.001 0.000 0.223 121 D C 0.027 176.317 176.300 -0.017 0.000 1.186 121 D CA 0.286 54.284 54.000 -0.002 0.000 0.821 121 D CB 0.783 41.584 40.800 0.001 0.000 1.072 121 D HN 0.627 nan 8.370 nan 0.000 0.518 122 S N -1.953 113.720 115.700 -0.045 0.000 2.615 122 S HA 0.576 5.046 4.470 0.001 0.000 0.268 122 S C 0.879 175.433 174.600 -0.076 0.000 1.146 122 S CA -0.247 57.929 58.200 -0.039 0.000 0.818 122 S CB 0.763 63.950 63.200 -0.022 0.000 1.111 122 S HN -0.082 nan 8.310 nan 0.000 0.465 123 A N 0.877 123.680 122.820 -0.029 0.000 1.933 123 A HA -0.040 4.281 4.320 0.001 0.000 0.218 123 A C 1.598 179.133 177.584 -0.081 0.000 1.175 123 A CA 2.194 54.209 52.037 -0.038 0.000 0.628 123 A CB -1.325 17.794 19.000 0.200 0.000 0.814 123 A HN 0.834 nan 8.150 nan 0.000 0.444 124 D N 0.308 120.683 120.400 -0.043 0.000 2.149 124 D HA -0.136 4.504 4.640 0.001 0.000 0.198 124 D C 1.363 177.604 176.300 -0.098 0.000 0.990 124 D CA 1.429 55.389 54.000 -0.067 0.000 0.839 124 D CB -0.326 40.443 40.800 -0.052 0.000 0.948 124 D HN 0.396 nan 8.370 nan 0.000 0.460 125 D N -0.184 120.152 120.400 -0.107 0.000 2.117 125 D HA -0.086 4.555 4.640 0.001 0.000 0.197 125 D C 2.322 178.512 176.300 -0.183 0.000 0.987 125 D CA 0.420 54.349 54.000 -0.117 0.000 0.829 125 D CB -0.220 40.520 40.800 -0.100 0.000 0.961 125 D HN 0.254 nan 8.370 nan 0.000 0.460 126 L N 0.525 121.569 121.223 -0.298 0.000 2.056 126 L HA -0.086 4.254 4.340 0.001 0.000 0.207 126 L C 2.529 179.140 176.870 -0.431 0.000 1.078 126 L CA 1.008 55.551 54.840 -0.494 0.000 0.749 126 L CB -0.402 41.111 42.059 -0.909 0.000 0.901 126 L HN -0.036 nan 8.230 nan 0.000 0.433 127 A N 1.218 123.843 122.820 -0.325 0.000 1.933 127 A HA -0.216 4.105 4.320 0.001 0.000 0.218 127 A C 2.128 179.681 177.584 -0.051 0.000 1.175 127 A CA 1.855 53.810 52.037 -0.138 0.000 0.628 127 A CB -0.448 18.518 19.000 -0.057 0.000 0.814 127 A HN 0.546 nan 8.150 nan 0.000 0.444 128 K N -0.354 120.004 120.400 -0.070 0.000 2.505 128 K HA 0.099 4.419 4.320 0.001 0.000 0.192 128 K C 0.134 176.718 176.600 -0.028 0.000 1.025 128 K CA 0.359 56.625 56.287 -0.035 0.000 1.086 128 K CB -0.110 32.367 32.500 -0.039 0.000 0.840 128 K HN 0.641 nan 8.250 nan 0.000 0.514 129 Q N -0.941 118.834 119.800 -0.042 0.000 2.615 129 Q HA 0.323 4.663 4.340 0.001 0.000 0.298 129 Q C 0.020 175.998 176.000 -0.036 0.000 1.023 129 Q CA -0.787 54.999 55.803 -0.029 0.000 0.768 129 Q CB 1.463 30.177 28.738 -0.040 0.000 1.500 129 Q HN 0.057 nan 8.270 nan 0.000 0.441 130 T N -4.085 110.470 114.554 0.001 0.000 3.058 130 T HA 0.339 4.690 4.350 0.001 0.000 0.278 130 T C 0.730 175.478 174.700 0.079 0.000 0.974 130 T CA -0.169 61.961 62.100 0.051 0.000 0.893 130 T CB 0.068 69.035 68.868 0.165 0.000 1.138 130 T HN 0.494 nan 8.240 nan 0.000 0.529 131 K N 1.009 121.435 120.400 0.044 0.000 2.031 131 K HA 0.267 4.587 4.320 0.001 0.000 0.205 131 K C 0.388 177.034 176.600 0.076 0.000 1.049 131 K CA 0.753 57.079 56.287 0.064 0.000 0.939 131 K CB -0.064 32.467 32.500 0.051 0.000 0.717 131 K HN 0.408 nan 8.250 nan 0.000 0.438 132 I N 2.510 123.106 120.570 0.043 0.000 2.352 132 I HA 0.015 4.186 4.170 0.001 0.000 0.290 132 I C 0.305 176.447 176.117 0.043 0.000 1.036 132 I CA -0.341 60.997 61.300 0.064 0.000 1.336 132 I CB 0.887 38.880 38.000 -0.011 0.000 1.407 132 I HN 0.096 nan 8.210 nan 0.000 0.497 133 E N 6.416 126.698 120.200 0.137 0.000 2.349 133 E HA 0.318 4.669 4.350 0.001 0.000 0.265 133 E C -1.265 175.312 176.600 -0.039 0.000 1.064 133 E CA -0.182 56.313 56.400 0.157 0.000 0.886 133 E CB 1.603 31.539 29.700 0.393 0.000 1.036 133 E HN 0.499 nan 8.360 nan 0.000 0.413 134 Y N -2.151 118.074 120.300 -0.125 0.000 2.552 134 Y HA 0.706 5.256 4.550 0.001 0.000 0.337 134 Y C -0.196 175.614 175.900 -0.150 0.000 1.094 134 Y CA -0.897 56.917 58.100 -0.478 0.000 1.028 134 Y CB 1.397 39.580 38.460 -0.463 0.000 1.321 134 Y HN 0.594 nan 8.280 nan 0.000 0.456 135 G N 0.198 108.945 108.800 -0.088 0.000 2.578 135 G HA2 0.828 4.788 3.960 0.001 0.000 0.302 135 G HA3 0.828 4.788 3.960 0.001 0.000 0.302 135 G C -1.920 173.063 174.900 0.138 0.000 1.243 135 G CA -0.406 44.767 45.100 0.122 0.000 0.843 135 G HN 1.448 nan 8.290 nan 0.000 0.486 136 A N -1.523 121.412 122.820 0.191 0.000 2.583 136 A HA 0.761 5.082 4.320 0.001 0.000 0.289 136 A C -0.897 176.797 177.584 0.182 0.000 1.151 136 A CA -0.434 51.711 52.037 0.181 0.000 0.695 136 A CB 1.067 20.180 19.000 0.189 0.000 1.290 136 A HN 1.521 nan 8.150 nan 0.000 0.419 137 V N 1.921 121.926 119.914 0.151 0.000 2.485 137 V HA 0.125 4.246 4.120 0.001 0.000 0.287 137 V C 1.147 177.318 176.094 0.128 0.000 1.022 137 V CA 0.198 62.572 62.300 0.123 0.000 1.067 137 V CB 0.360 32.236 31.823 0.088 0.000 0.967 137 V HN 0.829 nan 8.190 nan 0.000 0.479 138 R N 4.661 125.234 120.500 0.122 0.000 2.538 138 R HA -0.002 4.339 4.340 0.001 0.000 0.282 138 R C 0.464 176.831 176.300 0.110 0.000 1.009 138 R CA 0.366 56.542 56.100 0.127 0.000 1.063 138 R CB -0.069 30.293 30.300 0.102 0.000 0.945 138 R HN 0.898 nan 8.270 nan 0.000 0.414 139 D N 0.994 121.463 120.400 0.115 0.000 3.028 139 D HA -0.147 4.494 4.640 0.001 0.000 0.207 139 D C 0.254 176.603 176.300 0.081 0.000 1.100 139 D CA 1.631 55.683 54.000 0.086 0.000 0.995 139 D CB -1.287 39.556 40.800 0.072 0.000 1.108 139 D HN 0.768 nan 8.370 nan 0.000 0.421 140 G N -0.126 108.721 108.800 0.079 0.000 2.580 140 G HA2 0.380 4.340 3.960 0.001 0.000 0.278 140 G HA3 0.380 4.340 3.960 0.001 0.000 0.278 140 G C 1.193 176.126 174.900 0.056 0.000 1.212 140 G CA 0.378 45.504 45.100 0.042 0.000 0.939 140 G HN 0.195 nan 8.290 nan 0.000 0.513 141 S N -1.135 114.584 115.700 0.031 0.000 2.447 141 S HA -0.117 4.354 4.470 0.001 0.000 0.233 141 S C 2.019 176.662 174.600 0.073 0.000 1.006 141 S CA 1.794 60.025 58.200 0.051 0.000 0.957 141 S CB -0.372 62.846 63.200 0.030 0.000 0.773 141 S HN 0.467 nan 8.310 nan 0.000 0.507 142 T N 2.366 116.971 114.554 0.085 0.000 2.737 142 T HA 0.047 4.398 4.350 0.001 0.000 0.265 142 T C 1.726 176.624 174.700 0.331 0.000 1.038 142 T CA 1.427 63.631 62.100 0.173 0.000 1.144 142 T CB -0.391 68.577 68.868 0.166 0.000 0.866 142 T HN 0.386 nan 8.240 nan 0.000 0.434 143 M N 0.973 120.721 119.600 0.248 0.000 2.108 143 M HA -0.167 4.314 4.480 0.001 0.000 0.261 143 M C 2.209 178.536 176.300 0.046 0.000 1.066 143 M CA 1.648 57.094 55.300 0.244 0.000 1.107 143 M CB -0.558 32.163 32.600 0.200 0.000 1.356 143 M HN 0.220 nan 8.290 nan 0.000 0.406 144 T N 0.519 115.077 114.554 0.008 0.000 2.788 144 T HA -0.179 4.171 4.350 0.001 0.000 0.268 144 T C 1.307 175.928 174.700 -0.133 0.000 1.044 144 T CA 1.572 63.611 62.100 -0.101 0.000 1.139 144 T CB -0.584 68.273 68.868 -0.019 0.000 0.867 144 T HN 0.489 nan 8.240 nan 0.000 0.454 145 F N 1.385 121.231 119.950 -0.173 0.000 2.065 145 F HA -0.164 4.364 4.527 0.001 0.000 0.298 145 F C 1.708 177.278 175.800 -0.383 0.000 1.112 145 F CA 1.371 59.194 58.000 -0.296 0.000 1.212 145 F CB -0.586 38.178 39.000 -0.394 0.000 0.975 145 F HN 0.112 nan 8.300 nan 0.000 0.476 146 F N 0.722 120.545 119.950 -0.210 0.000 2.186 146 F HA -0.098 4.430 4.527 0.001 0.000 0.299 146 F C 2.528 177.971 175.800 -0.595 0.000 1.090 146 F CA 1.795 59.643 58.000 -0.253 0.000 1.307 146 F CB -0.821 38.274 39.000 0.157 0.000 1.019 146 F HN -0.076 nan 8.300 nan 0.000 0.489 147 K N 0.278 120.134 120.400 -0.907 0.000 2.097 147 K HA -0.168 4.152 4.320 0.001 0.000 0.206 147 K C 1.651 177.811 176.600 -0.732 0.000 1.049 147 K CA 1.244 56.586 56.287 -1.575 0.000 0.933 147 K CB 0.099 31.817 32.500 -1.303 0.000 0.717 147 K HN -0.024 nan 8.250 nan 0.000 0.442 148 K N 0.378 120.470 120.400 -0.514 0.000 2.367 148 K HA 0.088 4.408 4.320 0.001 0.000 0.194 148 K C 0.557 176.954 176.600 -0.338 0.000 1.027 148 K CA 0.061 56.140 56.287 -0.347 0.000 1.075 148 K CB 0.649 32.978 32.500 -0.285 0.000 0.845 148 K HN 0.010 nan 8.250 nan 0.000 0.529 149 S N 1.338 116.771 115.700 -0.446 0.000 2.576 149 S HA 0.095 4.565 4.470 0.001 0.000 0.276 149 S C 0.794 175.296 174.600 -0.164 0.000 1.339 149 S CA -0.072 57.887 58.200 -0.402 0.000 1.039 149 S CB 0.536 63.394 63.200 -0.569 0.000 0.902 149 S HN -0.002 nan 8.310 nan 0.000 0.516 150 K N 3.029 123.359 120.400 -0.118 0.000 2.387 150 K HA 0.254 4.574 4.320 0.001 0.000 0.203 150 K C -0.269 176.307 176.600 -0.040 0.000 1.030 150 K CA -0.187 56.067 56.287 -0.056 0.000 1.099 150 K CB 0.147 32.613 32.500 -0.057 0.000 0.863 150 K HN 0.518 nan 8.250 nan 0.000 0.529 151 I N 2.513 123.060 120.570 -0.038 0.000 2.471 151 I HA -0.064 4.107 4.170 0.001 0.000 0.286 151 I C 2.000 178.056 176.117 -0.102 0.000 1.079 151 I CA 0.360 61.612 61.300 -0.080 0.000 1.398 151 I CB 0.881 38.814 38.000 -0.111 0.000 1.403 151 I HN 0.081 nan 8.210 nan 0.000 0.530 152 S N 4.312 119.950 115.700 -0.104 0.000 2.365 152 S HA -0.229 4.241 4.470 0.001 0.000 0.225 152 S C 1.703 176.267 174.600 -0.061 0.000 1.039 152 S CA 1.981 60.146 58.200 -0.059 0.000 1.033 152 S CB -0.658 62.510 63.200 -0.053 0.000 0.887 152 S HN 0.731 nan 8.310 nan 0.000 0.447 153 T N 1.364 115.809 114.554 -0.183 0.000 2.665 153 T HA -0.097 4.253 4.350 0.001 0.000 0.268 153 T C 1.551 176.270 174.700 0.031 0.000 1.035 153 T CA 1.952 63.950 62.100 -0.170 0.000 1.151 153 T CB -0.618 68.030 68.868 -0.366 0.000 0.862 153 T HN 0.591 nan 8.240 nan 0.000 0.438 154 Y N 1.468 121.870 120.300 0.170 0.000 2.263 154 Y HA 0.078 4.629 4.550 0.001 0.000 0.292 154 Y C 2.416 178.510 175.900 0.323 0.000 1.130 154 Y CA -0.168 58.112 58.100 0.300 0.000 1.179 154 Y CB -0.857 37.656 38.460 0.089 0.000 0.998 154 Y HN 0.355 nan 8.280 nan 0.000 0.532 155 E N 0.523 120.899 120.200 0.294 0.000 2.058 155 E HA -0.267 4.083 4.350 0.001 0.000 0.194 155 E C 2.118 178.895 176.600 0.296 0.000 0.997 155 E CA 1.584 58.149 56.400 0.275 0.000 0.801 155 E CB -0.138 29.651 29.700 0.148 0.000 0.746 155 E HN 0.358 nan 8.360 nan 0.000 0.450 156 K N 0.556 121.092 120.400 0.226 0.000 2.057 156 K HA -0.152 4.168 4.320 0.001 0.000 0.207 156 K C 2.109 178.885 176.600 0.293 0.000 1.049 156 K CA 1.401 57.810 56.287 0.202 0.000 0.931 156 K CB 0.008 32.590 32.500 0.136 0.000 0.714 156 K HN 0.047 nan 8.250 nan 0.000 0.440 157 M N -0.612 119.213 119.600 0.376 0.000 2.117 157 M HA -0.198 4.282 4.480 0.001 0.000 0.262 157 M C 2.083 178.658 176.300 0.458 0.000 1.065 157 M CA 1.605 57.189 55.300 0.473 0.000 1.114 157 M CB -0.460 32.389 32.600 0.415 0.000 1.361 157 M HN 0.429 nan 8.290 nan 0.000 0.408 158 W N 1.106 122.579 121.300 0.289 0.000 2.358 158 W HA -0.190 4.470 4.660 0.000 0.000 0.303 158 W C 2.195 178.797 176.519 0.138 0.000 1.208 158 W CA 1.464 58.934 57.345 0.209 0.000 1.274 158 W CB -0.110 29.484 29.460 0.222 0.000 1.138 158 W HN 0.230 nan 8.180 nan 0.000 0.515 159 A N 0.318 123.146 122.820 0.013 0.000 1.940 159 A HA -0.261 4.059 4.320 0.001 0.000 0.219 159 A C 1.823 179.297 177.584 -0.184 0.000 1.176 159 A CA 1.723 53.670 52.037 -0.150 0.000 0.631 159 A CB -1.464 17.542 19.000 0.009 0.000 0.814 159 A HN 0.481 nan 8.150 nan 0.000 0.446 160 F N -0.079 119.771 119.950 -0.167 0.000 2.128 160 F HA -0.075 4.453 4.527 0.001 0.000 0.295 160 F C 2.312 177.898 175.800 -0.358 0.000 1.100 160 F CA 1.904 59.761 58.000 -0.237 0.000 1.260 160 F CB -0.220 38.643 39.000 -0.229 0.000 1.009 160 F HN 0.123 nan 8.300 nan 0.000 0.476 161 M N -0.018 119.490 119.600 -0.153 0.000 2.213 161 M HA -0.178 4.303 4.480 0.001 0.000 0.263 161 M C 2.074 178.098 176.300 -0.459 0.000 1.062 161 M CA 1.903 57.063 55.300 -0.234 0.000 1.105 161 M CB -0.492 32.092 32.600 -0.027 0.000 1.385 161 M HN 0.362 nan 8.290 nan 0.000 0.417 162 S N -0.878 114.375 115.700 -0.746 0.000 2.548 162 S HA 0.067 4.538 4.470 0.001 0.000 0.215 162 S C 0.984 175.282 174.600 -0.503 0.000 0.976 162 S CA -0.144 57.574 58.200 -0.804 0.000 0.908 162 S CB -0.486 61.824 63.200 -1.482 0.000 0.781 162 S HN 0.440 nan 8.310 nan 0.000 0.519 163 S N 1.592 116.997 115.700 -0.492 0.000 2.589 163 S HA 0.390 4.860 4.470 0.001 0.000 0.265 163 S C 0.262 174.663 174.600 -0.333 0.000 1.342 163 S CA -0.630 57.337 58.200 -0.390 0.000 1.005 163 S CB -0.096 62.854 63.200 -0.416 0.000 0.909 163 S HN 0.514 nan 8.310 nan 0.000 0.555 164 R N 1.407 121.760 120.500 -0.245 0.000 3.267 164 R HA -0.195 4.145 4.340 0.001 0.000 0.254 164 R C 0.006 176.208 176.300 -0.163 0.000 0.993 164 R CA 0.711 56.695 56.100 -0.193 0.000 0.670 164 R CB -2.638 27.531 30.300 -0.218 0.000 1.125 164 R HN 0.971 nan 8.270 nan 0.000 0.434 165 Q N -1.009 118.706 119.800 -0.142 0.000 2.411 165 Q HA -0.384 3.956 4.340 0.001 0.000 0.305 165 Q C -0.480 175.454 176.000 -0.110 0.000 1.273 165 Q CA 1.565 57.302 55.803 -0.109 0.000 0.895 165 Q CB -1.470 27.224 28.738 -0.074 0.000 1.198 165 Q HN 0.768 nan 8.270 nan 0.000 0.470 166 Q N -1.806 117.898 119.800 -0.160 0.000 2.494 166 Q HA -0.276 4.065 4.340 0.001 0.000 0.272 166 Q C 1.008 176.943 176.000 -0.107 0.000 1.145 166 Q CA 0.793 56.510 55.803 -0.144 0.000 0.943 166 Q CB -1.937 26.760 28.738 -0.069 0.000 1.338 166 Q HN 0.923 nan 8.270 nan 0.000 0.492 167 S N -1.409 114.210 115.700 -0.136 0.000 2.442 167 S HA -0.047 4.424 4.470 0.001 0.000 0.236 167 S C 1.776 176.336 174.600 -0.068 0.000 1.007 167 S CA 0.811 58.951 58.200 -0.100 0.000 0.965 167 S CB 0.057 63.189 63.200 -0.114 0.000 0.773 167 S HN 0.573 nan 8.310 nan 0.000 0.504 168 A N 0.878 123.651 122.820 -0.079 0.000 2.169 168 A HA 0.447 4.768 4.320 0.001 0.000 0.212 168 A C 0.973 178.658 177.584 0.169 0.000 1.153 168 A CA -0.062 52.022 52.037 0.079 0.000 0.756 168 A CB -0.371 18.647 19.000 0.030 0.000 0.813 168 A HN 0.556 nan 8.150 nan 0.000 0.471 169 L N 0.325 121.593 121.223 0.075 0.000 2.456 169 L HA 0.473 4.814 4.340 0.001 0.000 0.257 169 L C 0.160 177.079 176.870 0.081 0.000 1.162 169 L CA -0.758 54.153 54.840 0.119 0.000 0.808 169 L CB 1.285 43.404 42.059 0.101 0.000 1.136 169 L HN 0.200 nan 8.230 nan 0.000 0.466 170 V N -1.299 118.676 119.914 0.101 0.000 3.046 170 V HA 0.416 4.536 4.120 0.001 0.000 0.316 170 V C 0.406 176.538 176.094 0.064 0.000 1.104 170 V CA -0.912 61.419 62.300 0.052 0.000 1.006 170 V CB 1.854 33.707 31.823 0.050 0.000 1.058 170 V HN 0.681 nan 8.190 nan 0.000 0.440 171 K N 1.182 121.610 120.400 0.046 0.000 2.228 171 K HA 0.135 4.456 4.320 0.001 0.000 0.202 171 K C 0.060 176.701 176.600 0.068 0.000 1.051 171 K CA 1.446 57.765 56.287 0.054 0.000 0.960 171 K CB -0.073 32.451 32.500 0.040 0.000 0.743 171 K HN 0.993 nan 8.250 nan 0.000 0.458 172 N N -2.848 115.893 118.700 0.068 0.000 3.046 172 N HA 0.100 4.840 4.740 0.001 0.000 0.243 172 N C -0.134 175.425 175.510 0.081 0.000 1.452 172 N CA -0.627 52.469 53.050 0.078 0.000 0.882 172 N CB 1.073 39.604 38.487 0.073 0.000 1.425 172 N HN -0.366 nan 8.380 nan 0.000 0.517 173 S N -0.609 115.143 115.700 0.086 0.000 2.382 173 S HA -0.126 4.345 4.470 0.001 0.000 0.228 173 S C 0.692 175.350 174.600 0.095 0.000 1.027 173 S CA 1.262 59.520 58.200 0.097 0.000 0.991 173 S CB -0.485 62.774 63.200 0.098 0.000 0.823 173 S HN 0.610 nan 8.310 nan 0.000 0.469 174 D N 1.076 121.525 120.400 0.081 0.000 2.144 174 D HA -0.113 4.527 4.640 0.001 0.000 0.199 174 D C 1.958 178.293 176.300 0.059 0.000 0.984 174 D CA 0.879 54.922 54.000 0.072 0.000 0.834 174 D CB -0.314 40.524 40.800 0.063 0.000 0.955 174 D HN 0.543 nan 8.370 nan 0.000 0.465 175 E N 0.183 120.411 120.200 0.048 0.000 2.077 175 E HA -0.142 4.208 4.350 0.001 0.000 0.193 175 E C 2.119 178.729 176.600 0.016 0.000 0.989 175 E CA 1.305 57.718 56.400 0.022 0.000 0.800 175 E CB -0.238 29.470 29.700 0.012 0.000 0.746 175 E HN 0.255 nan 8.360 nan 0.000 0.452 176 G N 1.189 110.028 108.800 0.065 0.000 2.421 176 G HA2 -0.245 3.716 3.960 0.001 0.000 0.216 176 G HA3 -0.245 3.716 3.960 0.001 0.000 0.216 176 G C 1.590 176.584 174.900 0.156 0.000 1.171 176 G CA 0.989 46.169 45.100 0.133 0.000 0.775 176 G HN 0.259 nan 8.290 nan 0.000 0.543 177 I N 0.264 120.911 120.570 0.128 0.000 2.226 177 I HA -0.171 4.000 4.170 0.001 0.000 0.245 177 I C 2.965 179.138 176.117 0.093 0.000 1.100 177 I CA 0.895 62.269 61.300 0.123 0.000 1.374 177 I CB -0.163 37.900 38.000 0.104 0.000 1.057 177 I HN 0.100 nan 8.210 nan 0.000 0.413 178 Q N 0.394 120.229 119.800 0.059 0.000 2.124 178 Q HA -0.224 4.117 4.340 0.001 0.000 0.202 178 Q C 2.248 178.262 176.000 0.024 0.000 0.977 178 Q CA 1.448 57.271 55.803 0.034 0.000 0.850 178 Q CB -0.496 28.253 28.738 0.017 0.000 0.901 178 Q HN 0.491 nan 8.270 nan 0.000 0.429 179 R N 0.120 120.615 120.500 -0.007 0.000 2.092 179 R HA -0.065 4.276 4.340 0.001 0.000 0.231 179 R C 2.207 178.572 176.300 0.108 0.000 1.119 179 R CA 0.827 56.882 56.100 -0.076 0.000 0.970 179 R CB 0.088 30.139 30.300 -0.414 0.000 0.864 179 R HN 0.055 nan 8.270 nan 0.000 0.440 180 V N 1.263 121.324 119.914 0.246 0.000 2.343 180 V HA -0.240 3.880 4.120 0.001 0.000 0.247 180 V C 2.234 178.415 176.094 0.145 0.000 1.051 180 V CA 1.603 64.082 62.300 0.299 0.000 1.036 180 V CB -0.334 31.657 31.823 0.280 0.000 0.654 180 V HN 0.341 nan 8.190 nan 0.000 0.451 181 L N 0.371 121.650 121.223 0.094 0.000 2.201 181 L HA -0.117 4.223 4.340 0.001 0.000 0.212 181 L C 2.565 179.455 176.870 0.034 0.000 1.105 181 L CA 1.893 56.760 54.840 0.046 0.000 0.775 181 L CB -0.704 41.377 42.059 0.037 0.000 0.913 181 L HN 0.611 nan 8.230 nan 0.000 0.440 182 T N -5.337 109.243 114.554 0.044 0.000 3.042 182 T HA 0.071 4.421 4.350 0.001 0.000 0.245 182 T C 0.929 175.653 174.700 0.041 0.000 1.029 182 T CA 0.532 62.650 62.100 0.030 0.000 1.120 182 T CB -0.073 68.805 68.868 0.016 0.000 0.917 182 T HN 0.325 nan 8.240 nan 0.000 0.467 183 T N -0.710 113.888 114.554 0.072 0.000 2.773 183 T HA 0.517 4.867 4.350 0.001 0.000 0.278 183 T C -1.441 173.353 174.700 0.157 0.000 1.011 183 T CA -0.734 61.424 62.100 0.095 0.000 1.014 183 T CB 1.550 70.466 68.868 0.081 0.000 1.293 183 T HN -0.065 nan 8.240 nan 0.000 0.554 184 D N 0.634 121.144 120.400 0.183 0.000 2.494 184 D HA 0.337 4.977 4.640 0.001 0.000 0.217 184 D C -1.582 174.938 176.300 0.366 0.000 1.153 184 D CA -0.102 54.047 54.000 0.248 0.000 0.954 184 D CB -0.733 40.181 40.800 0.190 0.000 1.034 184 D HN 0.527 nan 8.370 nan 0.000 0.518 185 Y N 1.563 122.034 120.300 0.284 0.000 2.479 185 Y HA 0.570 5.120 4.550 0.001 0.000 0.338 185 Y C -1.554 174.540 175.900 0.323 0.000 1.055 185 Y CA -1.021 57.220 58.100 0.235 0.000 1.023 185 Y CB 1.578 40.131 38.460 0.155 0.000 1.287 185 Y HN 0.271 nan 8.280 nan 0.000 0.447 186 A N 5.426 128.015 122.820 -0.386 0.000 2.342 186 A HA 0.710 5.031 4.320 0.001 0.000 0.323 186 A C -2.204 175.070 177.584 -0.516 0.000 1.125 186 A CA -0.683 51.186 52.037 -0.280 0.000 0.785 186 A CB 1.265 19.971 19.000 -0.491 0.000 1.221 186 A HN 0.724 nan 8.150 nan 0.000 0.463 187 L N 3.070 124.215 121.223 -0.130 0.000 2.296 187 L HA 0.487 4.827 4.340 0.001 0.000 0.286 187 L C -0.943 175.937 176.870 0.016 0.000 1.023 187 L CA -0.499 54.342 54.840 0.001 0.000 0.812 187 L CB 1.164 43.347 42.059 0.207 0.000 1.223 187 L HN 0.562 nan 8.230 nan 0.000 0.421 188 L N 6.490 127.727 121.223 0.022 0.000 2.281 188 L HA 0.438 4.779 4.340 0.001 0.000 0.285 188 L C -0.148 176.783 176.870 0.103 0.000 1.074 188 L CA 0.322 55.197 54.840 0.059 0.000 0.817 188 L CB 0.832 42.929 42.059 0.064 0.000 1.168 188 L HN 0.832 nan 8.230 nan 0.000 0.434 189 M N 2.649 122.301 119.600 0.087 0.000 2.470 189 M HA 0.339 4.820 4.480 0.001 0.000 0.285 189 M C -0.840 175.498 176.300 0.063 0.000 1.213 189 M CA -0.625 54.729 55.300 0.090 0.000 0.901 189 M CB 2.732 35.397 32.600 0.109 0.000 1.718 189 M HN 0.513 nan 8.290 nan 0.000 0.469 190 E N 1.184 121.423 120.200 0.066 0.000 2.384 190 E HA 0.055 4.406 4.350 0.001 0.000 0.266 190 E C 0.825 177.471 176.600 0.076 0.000 1.012 190 E CA 0.324 56.748 56.400 0.040 0.000 0.901 190 E CB 0.903 30.650 29.700 0.078 0.000 0.967 190 E HN 0.757 nan 8.360 nan 0.000 0.435 191 S N 1.489 117.201 115.700 0.019 0.000 2.399 191 S HA -0.207 4.263 4.470 0.001 0.000 0.231 191 S C 1.904 176.580 174.600 0.127 0.000 1.022 191 S CA 1.613 59.841 58.200 0.047 0.000 0.983 191 S CB -0.561 62.630 63.200 -0.014 0.000 0.803 191 S HN 0.694 nan 8.310 nan 0.000 0.480 192 T N -0.271 114.376 114.554 0.155 0.000 2.867 192 T HA 0.018 4.368 4.350 0.001 0.000 0.268 192 T C 1.947 176.983 174.700 0.560 0.000 1.057 192 T CA 1.387 63.684 62.100 0.329 0.000 1.136 192 T CB -0.781 68.270 68.868 0.305 0.000 0.874 192 T HN 0.396 nan 8.240 nan 0.000 0.466 193 S N 1.307 117.252 115.700 0.408 0.000 2.387 193 S HA 0.180 4.651 4.470 0.001 0.000 0.226 193 S C 1.960 176.741 174.600 0.302 0.000 1.026 193 S CA 0.663 59.074 58.200 0.351 0.000 0.972 193 S CB -0.431 62.923 63.200 0.258 0.000 0.814 193 S HN 0.486 nan 8.310 nan 0.000 0.477 194 I N 1.787 122.500 120.570 0.238 0.000 2.208 194 I HA -0.226 3.945 4.170 0.001 0.000 0.245 194 I C 2.410 178.654 176.117 0.210 0.000 1.097 194 I CA 1.305 62.717 61.300 0.187 0.000 1.363 194 I CB -0.465 37.616 38.000 0.135 0.000 1.051 194 I HN 0.339 nan 8.210 nan 0.000 0.413 195 E N 0.046 120.415 120.200 0.282 0.000 2.077 195 E HA -0.281 4.070 4.350 0.001 0.000 0.193 195 E C 2.090 178.894 176.600 0.339 0.000 0.989 195 E CA 1.537 58.125 56.400 0.312 0.000 0.800 195 E CB -0.283 29.647 29.700 0.383 0.000 0.746 195 E HN 0.506 nan 8.360 nan 0.000 0.452 196 Y N 1.083 121.520 120.300 0.228 0.000 2.181 196 Y HA -0.227 4.324 4.550 0.001 0.000 0.288 196 Y C 2.114 177.993 175.900 -0.035 0.000 1.146 196 Y CA 1.127 59.165 58.100 -0.105 0.000 1.164 196 Y CB -0.143 38.051 38.460 -0.444 0.000 0.982 196 Y HN -0.177 nan 8.280 nan 0.000 0.515 197 V N -0.111 119.843 119.914 0.067 0.000 2.358 197 V HA -0.281 3.839 4.120 0.001 0.000 0.246 197 V C 2.512 178.586 176.094 -0.034 0.000 1.047 197 V CA 2.402 64.706 62.300 0.005 0.000 1.035 197 V CB -1.244 30.644 31.823 0.108 0.000 0.658 197 V HN 0.680 nan 8.190 nan 0.000 0.452 198 T N -2.852 111.715 114.554 0.022 0.000 2.995 198 T HA -0.178 4.173 4.350 0.001 0.000 0.269 198 T C 1.739 176.431 174.700 -0.013 0.000 1.091 198 T CA 0.781 62.892 62.100 0.017 0.000 1.128 198 T CB -0.230 68.668 68.868 0.050 0.000 0.891 198 T HN 0.334 nan 8.240 nan 0.000 0.492 199 Q N 0.893 120.667 119.800 -0.042 0.000 2.364 199 Q HA 0.108 4.449 4.340 0.001 0.000 0.207 199 Q C 1.982 177.917 176.000 -0.109 0.000 0.970 199 Q CA 0.984 56.749 55.803 -0.062 0.000 0.888 199 Q CB -0.029 28.659 28.738 -0.083 0.000 0.951 199 Q HN 0.632 nan 8.270 nan 0.000 0.469 200 R N -0.669 119.742 120.500 -0.148 0.000 2.419 200 R HA 0.202 4.542 4.340 0.001 0.000 0.235 200 R C -0.020 176.233 176.300 -0.078 0.000 0.899 200 R CA -0.001 56.012 56.100 -0.146 0.000 1.048 200 R CB 0.820 30.973 30.300 -0.246 0.000 1.182 200 R HN 0.031 nan 8.270 nan 0.000 0.544 201 N N 0.215 118.884 118.700 -0.051 0.000 2.617 201 N HA 0.109 4.849 4.740 0.001 0.000 0.263 201 N C -0.355 175.146 175.510 -0.015 0.000 1.074 201 N CA -0.221 52.814 53.050 -0.024 0.000 0.841 201 N CB 1.824 40.307 38.487 -0.007 0.000 1.221 201 N HN 0.046 nan 8.380 nan 0.000 0.529 202 c N 0.548 119.139 118.600 -0.016 0.000 2.472 202 c HA 0.033 4.604 4.570 0.001 0.000 0.278 202 c C 1.582 175.666 174.090 -0.010 0.000 1.447 202 c CA 0.165 56.487 56.329 -0.011 0.000 1.773 202 c CB -0.985 41.518 42.510 -0.011 0.000 1.793 202 c HN 0.600 nan 8.230 nan 0.000 0.544 203 N N 0.630 119.322 118.700 -0.013 0.000 2.251 203 N HA 0.288 5.028 4.740 0.001 0.000 0.217 203 N C -0.194 175.301 175.510 -0.025 0.000 1.124 203 N CA 0.355 53.393 53.050 -0.021 0.000 0.843 203 N CB 0.196 38.668 38.487 -0.025 0.000 1.024 203 N HN 0.503 nan 8.380 nan 0.000 0.501 204 L N -0.925 120.294 121.223 -0.007 0.000 2.319 204 L HA 0.601 4.942 4.340 0.001 0.000 0.267 204 L C 0.264 177.149 176.870 0.024 0.000 1.011 204 L CA -0.524 54.321 54.840 0.008 0.000 0.818 204 L CB 2.261 44.339 42.059 0.031 0.000 1.316 204 L HN -0.177 nan 8.230 nan 0.000 0.432 205 T N -0.133 114.448 114.554 0.046 0.000 2.821 205 T HA 0.194 4.544 4.350 0.001 0.000 0.306 205 T C -1.366 173.381 174.700 0.079 0.000 1.313 205 T CA -0.500 61.633 62.100 0.055 0.000 1.012 205 T CB 2.027 70.921 68.868 0.044 0.000 1.298 205 T HN 0.635 nan 8.240 nan 0.000 0.502 206 Q N 2.610 122.452 119.800 0.069 0.000 2.314 206 Q HA 0.427 4.768 4.340 0.001 0.000 0.258 206 Q C -0.673 175.364 176.000 0.061 0.000 0.954 206 Q CA -0.467 55.376 55.803 0.067 0.000 0.890 206 Q CB 0.433 29.204 28.738 0.056 0.000 1.210 206 Q HN 0.511 nan 8.270 nan 0.000 0.410 207 I N 4.121 124.726 120.570 0.058 0.000 2.354 207 I HA 0.432 4.603 4.170 0.001 0.000 0.292 207 I C 0.905 177.032 176.117 0.017 0.000 0.989 207 I CA 0.433 61.759 61.300 0.044 0.000 1.188 207 I CB 0.182 38.207 38.000 0.042 0.000 1.342 207 I HN 0.983 nan 8.210 nan 0.000 0.457 208 G N 4.922 113.731 108.800 0.014 0.000 2.698 208 G HA2 -0.075 3.885 3.960 0.001 0.000 0.233 208 G HA3 -0.075 3.885 3.960 0.001 0.000 0.233 208 G C 0.089 174.991 174.900 0.004 0.000 1.352 208 G CA -0.263 44.841 45.100 0.006 0.000 0.879 208 G HN 0.988 nan 8.290 nan 0.000 0.567 209 G N -1.695 107.104 108.800 -0.001 0.000 2.782 209 G HA2 0.673 4.633 3.960 0.001 0.000 0.201 209 G HA3 0.673 4.633 3.960 0.001 0.000 0.201 209 G C -0.591 174.294 174.900 -0.027 0.000 1.374 209 G CA -0.542 44.551 45.100 -0.011 0.000 1.039 209 G HN 0.913 nan 8.290 nan 0.000 0.576 210 L N 0.640 121.836 121.223 -0.046 0.000 2.305 210 L HA 0.330 4.670 4.340 0.001 0.000 0.281 210 L C 1.602 178.415 176.870 -0.096 0.000 1.085 210 L CA -0.181 54.609 54.840 -0.084 0.000 0.813 210 L CB 1.459 43.458 42.059 -0.100 0.000 1.157 210 L HN 0.590 nan 8.230 nan 0.000 0.436 211 I N -1.252 119.226 120.570 -0.154 0.000 3.030 211 I HA 0.171 4.342 4.170 0.001 0.000 0.270 211 I C 0.077 176.057 176.117 -0.229 0.000 1.211 211 I CA 0.311 61.518 61.300 -0.155 0.000 1.479 211 I CB -0.019 37.852 38.000 -0.215 0.000 1.105 211 I HN 0.599 nan 8.210 nan 0.000 0.447 212 D N 0.540 120.743 120.400 -0.328 0.000 2.798 212 D HA 0.474 5.114 4.640 0.001 0.000 0.308 212 D C -0.798 175.357 176.300 -0.243 0.000 1.187 212 D CA -0.711 53.101 54.000 -0.314 0.000 1.033 212 D CB 1.601 42.069 40.800 -0.553 0.000 1.445 212 D HN -0.044 nan 8.370 nan 0.000 0.550 213 S N -1.236 114.337 115.700 -0.212 0.000 2.619 213 S HA 0.648 5.118 4.470 0.001 0.000 0.280 213 S C -1.304 173.178 174.600 -0.197 0.000 1.150 213 S CA -0.729 57.359 58.200 -0.186 0.000 0.978 213 S CB 0.372 63.491 63.200 -0.136 0.000 1.041 213 S HN 0.733 nan 8.310 nan 0.000 0.485 214 K N 2.060 122.319 120.400 -0.234 0.000 2.571 214 K HA 0.781 5.101 4.320 0.001 0.000 0.289 214 K C -0.443 175.964 176.600 -0.321 0.000 1.028 214 K CA -1.218 54.919 56.287 -0.251 0.000 0.895 214 K CB 0.893 33.242 32.500 -0.252 0.000 1.534 214 K HN 0.660 nan 8.250 nan 0.000 0.421 215 G N -0.034 108.559 108.800 -0.345 0.000 2.658 215 G HA2 0.591 4.551 3.960 0.001 0.000 0.292 215 G HA3 0.591 4.551 3.960 0.001 0.000 0.292 215 G C -1.814 172.814 174.900 -0.453 0.000 1.320 215 G CA -0.641 44.203 45.100 -0.427 0.000 0.933 215 G HN 0.317 nan 8.290 nan 0.000 0.476 216 Y N -0.429 119.581 120.300 -0.484 0.000 2.334 216 Y HA 0.678 5.229 4.550 0.001 0.000 0.328 216 Y C 0.872 176.339 175.900 -0.721 0.000 1.130 216 Y CA -0.983 56.755 58.100 -0.604 0.000 1.163 216 Y CB 2.002 39.959 38.460 -0.839 0.000 1.207 216 Y HN 0.703 nan 8.280 nan 0.000 0.471 217 G N 0.772 109.522 108.800 -0.084 0.000 2.574 217 G HA2 0.530 4.490 3.960 0.001 0.000 0.299 217 G HA3 0.530 4.490 3.960 0.001 0.000 0.299 217 G C -1.676 173.547 174.900 0.539 0.000 1.298 217 G CA -0.885 44.346 45.100 0.217 0.000 0.952 217 G HN 0.418 nan 8.290 nan 0.000 0.477 218 V N 0.773 120.988 119.914 0.502 0.000 2.521 218 V HA 0.477 4.598 4.120 0.001 0.000 0.286 218 V C 1.274 177.441 176.094 0.122 0.000 1.034 218 V CA 0.312 62.788 62.300 0.293 0.000 1.045 218 V CB 0.889 32.816 31.823 0.173 0.000 0.974 218 V HN 0.901 nan 8.190 nan 0.000 0.480 219 G N 3.585 112.345 108.800 -0.067 0.000 2.420 219 G HA2 0.630 4.591 3.960 0.001 0.000 0.284 219 G HA3 0.630 4.591 3.960 0.001 0.000 0.284 219 G C -0.080 174.650 174.900 -0.284 0.000 1.177 219 G CA 0.139 45.004 45.100 -0.392 0.000 0.841 219 G HN 0.886 nan 8.290 nan 0.000 0.527 220 T N -0.675 113.687 114.554 -0.319 0.000 2.864 220 T HA 0.701 5.052 4.350 0.001 0.000 0.299 220 T C -3.165 171.363 174.700 -0.287 0.000 1.166 220 T CA -1.823 60.132 62.100 -0.242 0.000 1.007 220 T CB 2.305 71.094 68.868 -0.130 0.000 1.219 220 T HN 0.258 nan 8.240 nan 0.000 0.506 221 P HA 0.257 nan 4.420 nan 0.000 0.269 221 P C 0.046 177.227 177.300 -0.198 0.000 1.209 221 P CA -0.443 62.446 63.100 -0.351 0.000 0.776 221 P CB 0.195 31.501 31.700 -0.656 0.000 0.876 222 I N 1.683 122.162 120.570 -0.153 0.000 2.845 222 I HA -0.044 4.126 4.170 0.001 0.000 0.296 222 I C 1.666 177.771 176.117 -0.020 0.000 1.216 222 I CA 1.622 62.875 61.300 -0.078 0.000 1.438 222 I CB -0.509 37.456 38.000 -0.059 0.000 1.342 222 I HN 0.763 nan 8.210 nan 0.000 0.577 223 G N 3.897 112.686 108.800 -0.018 0.000 2.199 223 G HA2 -0.287 3.674 3.960 0.001 0.000 0.254 223 G HA3 -0.287 3.674 3.960 0.001 0.000 0.254 223 G C 0.499 175.401 174.900 0.004 0.000 0.982 223 G CA 0.278 45.378 45.100 0.001 0.000 0.632 223 G HN 0.711 nan 8.290 nan 0.000 0.529 224 S N 1.707 117.405 115.700 -0.002 0.000 2.537 224 S HA 0.431 4.901 4.470 0.001 0.000 0.286 224 S C 0.175 174.770 174.600 -0.008 0.000 1.299 224 S CA -0.120 58.090 58.200 0.018 0.000 1.067 224 S CB 1.159 64.376 63.200 0.027 0.000 0.864 224 S HN 0.246 nan 8.310 nan 0.000 0.494 225 P HA -0.041 nan 4.420 nan 0.000 0.226 225 P C 0.452 177.622 177.300 -0.217 0.000 1.153 225 P CA 0.942 63.949 63.100 -0.156 0.000 0.777 225 P CB -0.084 31.475 31.700 -0.236 0.000 0.794 226 Y N 0.092 120.363 120.300 -0.048 0.000 2.457 226 Y HA 0.014 4.565 4.550 0.001 0.000 0.292 226 Y C 2.881 178.758 175.900 -0.037 0.000 1.125 226 Y CA 0.562 58.627 58.100 -0.058 0.000 1.254 226 Y CB -0.578 37.804 38.460 -0.130 0.000 1.012 226 Y HN -0.144 nan 8.280 nan 0.000 0.555 227 R N 0.882 121.436 120.500 0.090 0.000 2.083 227 R HA -0.189 4.151 4.340 0.001 0.000 0.237 227 R C 1.133 177.473 176.300 0.067 0.000 1.137 227 R CA 2.189 58.329 56.100 0.065 0.000 0.951 227 R CB -0.437 29.881 30.300 0.031 0.000 0.851 227 R HN 0.274 nan 8.270 nan 0.000 0.434 228 D N 0.447 120.870 120.400 0.038 0.000 2.144 228 D HA -0.095 4.546 4.640 0.001 0.000 0.200 228 D C 1.910 178.239 176.300 0.049 0.000 0.978 228 D CA 1.109 55.131 54.000 0.036 0.000 0.833 228 D CB -0.014 40.793 40.800 0.012 0.000 0.961 228 D HN 0.310 nan 8.370 nan 0.000 0.470 229 K N 0.245 120.675 120.400 0.049 0.000 2.057 229 K HA -0.048 4.273 4.320 0.001 0.000 0.207 229 K C 2.262 178.935 176.600 0.122 0.000 1.049 229 K CA 0.666 57.000 56.287 0.077 0.000 0.931 229 K CB 0.007 32.556 32.500 0.081 0.000 0.714 229 K HN 0.173 nan 8.250 nan 0.000 0.440 230 I N 0.763 121.419 120.570 0.142 0.000 2.315 230 I HA -0.241 3.929 4.170 0.001 0.000 0.248 230 I C 2.209 178.402 176.117 0.127 0.000 1.117 230 I CA 1.097 62.485 61.300 0.146 0.000 1.404 230 I CB -0.402 37.680 38.000 0.136 0.000 1.071 230 I HN 0.170 nan 8.210 nan 0.000 0.419 231 T N 1.326 115.947 114.554 0.112 0.000 2.652 231 T HA -0.186 4.165 4.350 0.001 0.000 0.267 231 T C 1.916 176.669 174.700 0.088 0.000 1.039 231 T CA 1.624 63.786 62.100 0.103 0.000 1.153 231 T CB -0.300 68.617 68.868 0.082 0.000 0.863 231 T HN 0.235 nan 8.240 nan 0.000 0.428 232 I N 1.139 121.754 120.570 0.075 0.000 2.208 232 I HA -0.224 3.947 4.170 0.001 0.000 0.245 232 I C 2.838 178.996 176.117 0.070 0.000 1.097 232 I CA 1.186 62.524 61.300 0.064 0.000 1.363 232 I CB -0.448 37.584 38.000 0.053 0.000 1.051 232 I HN 0.207 nan 8.210 nan 0.000 0.413 233 A N 0.913 123.784 122.820 0.084 0.000 1.902 233 A HA -0.166 4.154 4.320 0.001 0.000 0.217 233 A C 2.303 179.934 177.584 0.079 0.000 1.181 233 A CA 1.435 53.521 52.037 0.081 0.000 0.623 233 A CB -0.796 18.264 19.000 0.099 0.000 0.818 233 A HN 0.370 nan 8.150 nan 0.000 0.443 234 I N -0.373 120.257 120.570 0.100 0.000 2.208 234 I HA -0.280 3.890 4.170 0.001 0.000 0.245 234 I C 2.384 178.563 176.117 0.102 0.000 1.097 234 I CA 1.176 62.548 61.300 0.121 0.000 1.363 234 I CB -0.286 37.818 38.000 0.173 0.000 1.051 234 I HN 0.307 nan 8.210 nan 0.000 0.413 235 L N 0.009 121.283 121.223 0.084 0.000 2.046 235 L HA -0.255 4.085 4.340 0.001 0.000 0.208 235 L C 2.691 179.595 176.870 0.056 0.000 1.077 235 L CA 1.368 56.247 54.840 0.065 0.000 0.747 235 L CB -0.603 41.488 42.059 0.053 0.000 0.896 235 L HN 0.361 nan 8.230 nan 0.000 0.432 236 Q N 0.556 120.388 119.800 0.053 0.000 2.030 236 Q HA -0.245 4.096 4.340 0.001 0.000 0.204 236 Q C 2.357 178.385 176.000 0.047 0.000 0.986 236 Q CA 1.821 57.650 55.803 0.045 0.000 0.843 236 Q CB -0.157 28.606 28.738 0.041 0.000 0.904 236 Q HN 0.501 nan 8.270 nan 0.000 0.420 237 L N 0.628 121.884 121.223 0.054 0.000 2.083 237 L HA -0.225 4.116 4.340 0.001 0.000 0.209 237 L C 2.918 179.831 176.870 0.071 0.000 1.083 237 L CA 1.192 56.066 54.840 0.056 0.000 0.752 237 L CB -0.606 41.485 42.059 0.054 0.000 0.899 237 L HN 0.399 nan 8.230 nan 0.000 0.433 238 Q N 0.755 120.603 119.800 0.080 0.000 2.020 238 Q HA -0.234 4.107 4.340 0.001 0.000 0.202 238 Q C 1.968 178.001 176.000 0.056 0.000 0.982 238 Q CA 1.836 57.688 55.803 0.080 0.000 0.838 238 Q CB -0.039 28.744 28.738 0.075 0.000 0.899 238 Q HN 0.564 nan 8.270 nan 0.000 0.423 239 E N 0.084 120.310 120.200 0.044 0.000 2.204 239 E HA -0.151 4.199 4.350 0.001 0.000 0.194 239 E C 1.532 178.150 176.600 0.029 0.000 0.989 239 E CA 0.708 57.126 56.400 0.029 0.000 0.824 239 E CB 0.078 29.793 29.700 0.025 0.000 0.756 239 E HN 0.465 nan 8.360 nan 0.000 0.477 240 E N -0.558 119.664 120.200 0.037 0.000 2.502 240 E HA 0.028 4.379 4.350 0.001 0.000 0.194 240 E C 1.007 177.635 176.600 0.047 0.000 1.062 240 E CA 0.288 56.710 56.400 0.036 0.000 0.867 240 E CB 0.451 30.172 29.700 0.035 0.000 0.888 240 E HN 0.351 nan 8.360 nan 0.000 0.510 241 G N 1.853 110.689 108.800 0.060 0.000 2.159 241 G HA2 -0.357 3.604 3.960 0.001 0.000 0.256 241 G HA3 -0.357 3.604 3.960 0.001 0.000 0.256 241 G C 0.893 175.867 174.900 0.124 0.000 0.977 241 G CA 0.695 45.851 45.100 0.093 0.000 0.652 241 G HN 0.243 nan 8.290 nan 0.000 0.531 242 K N -0.334 120.121 120.400 0.091 0.000 2.103 242 K HA 0.217 4.538 4.320 0.001 0.000 0.204 242 K C 2.524 179.182 176.600 0.097 0.000 1.052 242 K CA 1.185 57.518 56.287 0.077 0.000 0.945 242 K CB -0.159 32.369 32.500 0.046 0.000 0.722 242 K HN 0.459 nan 8.250 nan 0.000 0.443 243 L N 0.043 121.342 121.223 0.127 0.000 2.083 243 L HA -0.197 4.144 4.340 0.001 0.000 0.209 243 L C 2.573 179.578 176.870 0.225 0.000 1.083 243 L CA 1.276 56.224 54.840 0.181 0.000 0.752 243 L CB -0.571 41.620 42.059 0.221 0.000 0.899 243 L HN 0.280 nan 8.230 nan 0.000 0.433 244 H N 0.227 119.354 119.070 0.096 0.000 2.353 244 H HA -0.146 4.410 4.556 0.001 0.000 0.300 244 H C 2.300 177.679 175.328 0.085 0.000 1.090 244 H CA 1.746 57.836 56.048 0.069 0.000 1.327 244 H CB 0.016 29.801 29.762 0.038 0.000 1.383 244 H HN 0.119 nan 8.280 nan 0.000 0.508 245 M N -0.697 118.915 119.600 0.021 0.000 2.159 245 M HA -0.170 4.310 4.480 0.001 0.000 0.263 245 M C 2.304 178.618 176.300 0.022 0.000 1.063 245 M CA 1.748 57.027 55.300 -0.034 0.000 1.110 245 M CB -0.132 32.487 32.600 0.030 0.000 1.374 245 M HN 0.367 nan 8.290 nan 0.000 0.411 246 M N -0.477 119.190 119.600 0.111 0.000 2.132 246 M HA -0.200 4.280 4.480 0.001 0.000 0.263 246 M C 2.222 178.814 176.300 0.486 0.000 1.065 246 M CA 1.586 57.029 55.300 0.238 0.000 1.122 246 M CB -0.387 32.249 32.600 0.060 0.000 1.365 246 M HN 0.134 nan 8.290 nan 0.000 0.411 247 K N 0.631 121.257 120.400 0.378 0.000 2.026 247 K HA -0.227 4.094 4.320 0.001 0.000 0.208 247 K C 1.934 178.687 176.600 0.254 0.000 1.048 247 K CA 1.695 58.120 56.287 0.229 0.000 0.929 247 K CB -0.096 32.289 32.500 -0.192 0.000 0.713 247 K HN 0.331 nan 8.250 nan 0.000 0.439 248 E N 0.895 121.115 120.200 0.034 0.000 2.110 248 E HA -0.259 4.091 4.350 0.001 0.000 0.193 248 E C 1.984 178.644 176.600 0.100 0.000 0.988 248 E CA 1.300 57.710 56.400 0.016 0.000 0.804 248 E CB 0.012 29.616 29.700 -0.161 0.000 0.745 248 E HN 0.242 nan 8.360 nan 0.000 0.458 249 K N -0.290 120.143 120.400 0.054 0.000 2.063 249 K HA -0.176 4.145 4.320 0.001 0.000 0.208 249 K C 1.580 178.067 176.600 -0.188 0.000 1.048 249 K CA 1.830 58.032 56.287 -0.141 0.000 0.928 249 K CB -0.237 32.094 32.500 -0.282 0.000 0.713 249 K HN 0.236 nan 8.250 nan 0.000 0.442 250 W N -0.922 120.572 121.300 0.323 0.000 2.737 250 W HA 0.083 4.744 4.660 0.001 0.000 0.262 250 W C 1.923 178.620 176.519 0.297 0.000 1.282 250 W CA -0.479 57.043 57.345 0.295 0.000 1.386 250 W CB 0.007 29.652 29.460 0.308 0.000 1.099 250 W HN 0.164 nan 8.180 nan 0.000 0.621 251 W N 0.243 121.710 121.300 0.278 0.000 2.574 251 W HA 0.101 4.762 4.660 0.001 0.000 0.282 251 W C 1.025 177.605 176.519 0.101 0.000 1.197 251 W CA -0.106 57.390 57.345 0.252 0.000 1.376 251 W CB -0.319 29.250 29.460 0.182 0.000 1.091 251 W HN -0.459 nan 8.180 nan 0.000 0.569 252 R N 1.832 122.490 120.500 0.263 0.000 2.502 252 R HA 0.120 4.460 4.340 0.001 0.000 0.292 252 R C 0.294 176.615 176.300 0.034 0.000 0.998 252 R CA 0.646 56.816 56.100 0.117 0.000 1.056 252 R CB 0.112 30.455 30.300 0.070 0.000 0.939 252 R HN -0.001 nan 8.270 nan 0.000 0.411 253 G N 1.979 110.777 108.800 -0.004 0.000 2.583 253 G HA2 0.067 4.027 3.960 0.001 0.000 0.280 253 G HA3 0.067 4.027 3.960 0.001 0.000 0.280 253 G C -0.018 174.866 174.900 -0.028 0.000 1.376 253 G CA -0.600 44.471 45.100 -0.048 0.000 1.043 253 G HN 0.687 nan 8.290 nan 0.000 0.538 254 N N 0.306 118.986 118.700 -0.033 0.000 2.461 254 N HA 0.191 4.932 4.740 0.001 0.000 0.188 254 N C 1.001 176.502 175.510 -0.015 0.000 1.134 254 N CA 0.954 53.991 53.050 -0.022 0.000 0.878 254 N CB 0.367 38.840 38.487 -0.022 0.000 0.972 254 N HN 1.062 nan 8.380 nan 0.000 0.456 255 G N 0.065 108.857 108.800 -0.014 0.000 2.719 255 G HA2 -0.176 3.785 3.960 0.001 0.000 0.686 255 G HA3 -0.176 3.785 3.960 0.001 0.000 0.686 255 G C -0.893 174.001 174.900 -0.010 0.000 1.201 255 G CA -0.893 44.202 45.100 -0.008 0.000 0.768 255 G HN 0.240 nan 8.290 nan 0.000 0.629 256 c N 3.314 121.911 118.600 -0.005 0.000 2.379 256 c HA 0.754 5.325 4.570 0.001 0.000 0.323 256 c C -0.350 173.738 174.090 -0.002 0.000 1.262 256 c CA -0.875 55.451 56.329 -0.005 0.000 1.581 256 c CB 0.540 43.047 42.510 -0.004 0.000 2.221 256 c HN 1.012 nan 8.230 nan 0.000 0.497 257 P HA 0.000 nan 4.420 nan 0.000 0.216 257 P CA 0.000 63.099 63.100 -0.002 0.000 0.800 257 P CB 0.000 31.698 31.700 -0.004 0.000 0.726