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 3c33_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 0.000 176.371 176.300 0.118 0.000 0.893 4 R CA 0.000 56.169 56.100 0.114 0.000 0.921 4 R CB 0.000 30.387 30.300 0.144 0.000 0.687 5 T N 2.718 117.317 114.554 0.074 0.000 2.733 5 T HA 0.426 4.776 4.350 0.001 0.000 0.294 5 T C 0.137 174.852 174.700 0.024 0.000 0.956 5 T CA -0.359 61.784 62.100 0.071 0.000 0.987 5 T CB 1.150 70.044 68.868 0.043 0.000 0.920 5 T HN 0.163 nan 8.240 nan 0.000 0.470 6 L N 3.938 125.165 121.223 0.007 0.000 2.334 6 L HA 0.480 4.820 4.340 0.001 0.000 0.277 6 L C 0.005 176.843 176.870 -0.052 0.000 1.075 6 L CA -1.164 53.590 54.840 -0.143 0.000 0.804 6 L CB 0.769 42.563 42.059 -0.443 0.000 1.174 6 L HN 0.370 nan 8.230 nan 0.000 0.438 7 I N 3.421 123.940 120.570 -0.086 0.000 2.325 7 I HA 0.247 4.418 4.170 0.001 0.000 0.291 7 I C 0.077 176.142 176.117 -0.087 0.000 1.019 7 I CA -0.386 60.885 61.300 -0.048 0.000 1.302 7 I CB 1.314 39.289 38.000 -0.041 0.000 1.401 7 I HN 0.162 nan 8.210 nan 0.000 0.485 8 V N 5.548 125.431 119.914 -0.051 0.000 2.384 8 V HA 0.310 4.431 4.120 0.001 0.000 0.287 8 V C 0.432 176.464 176.094 -0.103 0.000 1.020 8 V CA -0.548 61.695 62.300 -0.096 0.000 0.850 8 V CB 1.819 33.595 31.823 -0.079 0.000 0.987 8 V HN 0.835 nan 8.190 nan 0.000 0.436 9 T N 3.770 118.244 114.554 -0.134 0.000 2.845 9 T HA 0.609 4.959 4.350 0.001 0.000 0.288 9 T C -0.174 174.413 174.700 -0.187 0.000 0.980 9 T CA 0.171 62.184 62.100 -0.144 0.000 1.071 9 T CB 1.252 70.038 68.868 -0.138 0.000 0.941 9 T HN 0.921 nan 8.240 nan 0.000 0.487 10 T N 3.499 117.916 114.554 -0.229 0.000 2.647 10 T HA 0.718 5.068 4.350 0.001 0.000 0.295 10 T C -1.781 172.718 174.700 -0.334 0.000 1.126 10 T CA -0.655 61.271 62.100 -0.290 0.000 1.040 10 T CB 1.107 69.775 68.868 -0.333 0.000 1.472 10 T HN 0.678 nan 8.240 nan 0.000 0.500 11 I N 1.284 121.630 120.570 -0.374 0.000 2.827 11 I HA 0.483 4.654 4.170 0.001 0.000 0.298 11 I C -1.273 174.656 176.117 -0.312 0.000 1.235 11 I CA -1.169 59.909 61.300 -0.370 0.000 1.021 11 I CB 1.784 39.459 38.000 -0.542 0.000 1.259 11 I HN 0.585 nan 8.210 nan 0.000 0.427 12 L N 5.486 126.552 121.223 -0.262 0.000 2.410 12 L HA 0.319 4.659 4.340 0.001 0.000 0.273 12 L C -0.606 176.195 176.870 -0.114 0.000 1.144 12 L CA 0.408 55.115 54.840 -0.221 0.000 0.863 12 L CB 0.432 42.355 42.059 -0.226 0.000 1.140 12 L HN 0.506 nan 8.230 nan 0.000 0.463 13 E N 2.649 122.803 120.200 -0.078 0.000 2.428 13 E HA 0.177 4.528 4.350 0.001 0.000 0.307 13 E C -1.256 175.330 176.600 -0.023 0.000 0.902 13 E CA -0.436 55.969 56.400 0.008 0.000 0.799 13 E CB 1.178 30.937 29.700 0.098 0.000 1.351 13 E HN 0.455 nan 8.360 nan 0.000 0.392 14 E N 5.018 125.146 120.200 -0.120 0.000 2.384 14 E HA 0.116 4.466 4.350 0.001 0.000 0.266 14 E C -1.711 174.437 176.600 -0.753 0.000 1.012 14 E CA -1.382 54.807 56.400 -0.351 0.000 0.901 14 E CB 0.861 30.407 29.700 -0.257 0.000 0.967 14 E HN 0.326 nan 8.360 nan 0.000 0.435 15 P HA 0.047 nan 4.420 nan 0.000 0.266 15 P C -0.070 176.778 177.300 -0.753 0.000 1.561 15 P CA 0.157 62.736 63.100 -0.869 0.000 1.089 15 P CB 0.142 31.290 31.700 -0.919 0.000 1.534 16 Y N 0.192 120.259 120.300 -0.388 0.000 2.184 16 Y HA -0.006 4.544 4.550 0.001 0.000 0.290 16 Y C 1.341 177.060 175.900 -0.301 0.000 1.129 16 Y CA 0.953 58.910 58.100 -0.239 0.000 1.144 16 Y CB -0.075 38.304 38.460 -0.136 0.000 0.995 16 Y HN -0.257 nan 8.280 nan 0.000 0.513 17 V N 1.246 121.084 119.914 -0.127 0.000 2.610 17 V HA 0.332 4.452 4.120 0.001 0.000 0.298 17 V C -0.660 175.328 176.094 -0.177 0.000 1.067 17 V CA -0.876 61.303 62.300 -0.201 0.000 0.894 17 V CB 1.586 33.241 31.823 -0.280 0.000 1.015 17 V HN 0.099 nan 8.190 nan 0.000 0.432 18 M N 3.407 122.942 119.600 -0.108 0.000 2.550 18 M HA 0.604 5.084 4.480 0.001 0.000 0.292 18 M C -1.442 174.928 176.300 0.117 0.000 1.221 18 M CA -0.799 54.481 55.300 -0.034 0.000 0.873 18 M CB 2.823 35.422 32.600 -0.002 0.000 1.727 18 M HN 0.458 nan 8.290 nan 0.000 0.459 19 Y N 1.811 122.197 120.300 0.144 0.000 2.442 19 Y HA 0.221 4.771 4.550 0.001 0.000 0.330 19 Y C 0.662 176.597 175.900 0.058 0.000 1.129 19 Y CA 0.008 58.162 58.100 0.090 0.000 1.365 19 Y CB 0.264 38.747 38.460 0.038 0.000 1.233 19 Y HN 0.448 nan 8.280 nan 0.000 0.529 20 R N 2.680 123.312 120.500 0.221 0.000 2.738 20 R HA 0.144 4.485 4.340 0.001 0.000 0.268 20 R C -0.225 176.126 176.300 0.086 0.000 1.062 20 R CA -0.600 55.583 56.100 0.138 0.000 1.158 20 R CB 0.409 30.768 30.300 0.099 0.000 1.046 20 R HN 0.352 nan 8.270 nan 0.000 0.493 21 K N 1.313 121.757 120.400 0.074 0.000 2.227 21 K HA 0.252 4.573 4.320 0.001 0.000 0.280 21 K C -0.419 176.190 176.600 0.016 0.000 1.041 21 K CA -0.119 56.191 56.287 0.038 0.000 0.905 21 K CB 1.751 34.279 32.500 0.047 0.000 1.068 21 K HN 0.502 nan 8.250 nan 0.000 0.470 22 S N 1.337 117.030 115.700 -0.012 0.000 2.541 22 S HA 0.232 4.702 4.470 0.001 0.000 0.271 22 S C -0.363 174.221 174.600 -0.027 0.000 1.133 22 S CA -0.637 57.552 58.200 -0.017 0.000 0.876 22 S CB 1.097 64.279 63.200 -0.029 0.000 1.105 22 S HN 0.448 nan 8.310 nan 0.000 0.470 23 D N 1.827 122.217 120.400 -0.017 0.000 2.371 23 D HA 0.122 4.763 4.640 0.001 0.000 0.221 23 D C 0.501 176.786 176.300 -0.024 0.000 0.986 23 D CA 0.890 54.880 54.000 -0.018 0.000 0.899 23 D CB 0.157 40.953 40.800 -0.008 0.000 0.902 23 D HN 0.617 nan 8.370 nan 0.000 0.530 24 K N -0.305 120.078 120.400 -0.029 0.000 2.444 24 K HA 0.600 4.921 4.320 0.001 0.000 0.252 24 K C -3.060 173.496 176.600 -0.073 0.000 0.993 24 K CA -1.866 54.403 56.287 -0.029 0.000 0.847 24 K CB 1.420 33.923 32.500 0.006 0.000 1.340 24 K HN -0.364 nan 8.250 nan 0.000 0.446 25 P HA 0.124 nan 4.420 nan 0.000 0.268 25 P C -0.821 176.274 177.300 -0.341 0.000 1.205 25 P CA -0.075 62.875 63.100 -0.250 0.000 0.771 25 P CB 0.406 31.952 31.700 -0.257 0.000 0.858 26 L N 3.279 124.216 121.223 -0.476 0.000 2.344 26 L HA 0.506 4.846 4.340 0.001 0.000 0.272 26 L C -0.327 176.147 176.870 -0.660 0.000 1.035 26 L CA -0.763 53.838 54.840 -0.399 0.000 0.807 26 L CB 0.794 42.693 42.059 -0.267 0.000 1.237 26 L HN 0.358 nan 8.230 nan 0.000 0.442 27 Y N -0.148 120.085 120.300 -0.111 0.000 2.512 27 Y HA 0.649 5.199 4.550 0.001 0.000 0.348 27 Y C 0.771 176.617 175.900 -0.090 0.000 0.990 27 Y CA -0.090 57.956 58.100 -0.090 0.000 1.033 27 Y CB 1.972 40.398 38.460 -0.056 0.000 1.259 27 Y HN 0.795 nan 8.280 nan 0.000 0.461 28 G N 1.906 110.757 108.800 0.085 0.000 2.552 28 G HA2 -0.362 3.598 3.960 0.001 0.000 0.265 28 G HA3 -0.362 3.598 3.960 0.001 0.000 0.265 28 G C 0.568 175.489 174.900 0.035 0.000 1.234 28 G CA 0.415 45.559 45.100 0.073 0.000 0.944 28 G HN 0.673 nan 8.290 nan 0.000 0.568 29 N N 0.651 119.407 118.700 0.094 0.000 2.453 29 N HA -0.025 4.715 4.740 0.001 0.000 0.183 29 N C 1.611 177.179 175.510 0.096 0.000 1.041 29 N CA 1.382 54.545 53.050 0.188 0.000 0.900 29 N CB -0.335 38.255 38.487 0.171 0.000 0.961 29 N HN 0.593 nan 8.380 nan 0.000 0.443 30 D N 0.599 121.006 120.400 0.011 0.000 2.350 30 D HA -0.006 4.635 4.640 0.001 0.000 0.216 30 D C 1.587 177.824 176.300 -0.104 0.000 0.968 30 D CA 0.429 54.425 54.000 -0.006 0.000 0.894 30 D CB 0.167 40.975 40.800 0.013 0.000 0.909 30 D HN 0.162 nan 8.370 nan 0.000 0.520 31 R N -1.044 119.263 120.500 -0.322 0.000 2.148 31 R HA 0.008 4.349 4.340 0.001 0.000 0.227 31 R C -0.031 176.047 176.300 -0.370 0.000 1.103 31 R CA 0.535 56.332 56.100 -0.505 0.000 0.983 31 R CB 0.059 29.762 30.300 -0.995 0.000 0.874 31 R HN 0.146 nan 8.270 nan 0.000 0.451 32 F N 0.261 120.288 119.950 0.128 0.000 2.538 32 F HA 0.336 4.863 4.527 0.001 0.000 0.325 32 F C 0.175 176.005 175.800 0.050 0.000 1.066 32 F CA -1.384 56.658 58.000 0.070 0.000 0.946 32 F CB 1.438 40.443 39.000 0.009 0.000 1.199 32 F HN -0.061 nan 8.300 nan 0.000 0.473 33 E N 0.185 120.510 120.200 0.209 0.000 2.449 33 E HA 0.859 5.209 4.350 0.001 0.000 0.278 33 E C -0.660 175.800 176.600 -0.233 0.000 0.992 33 E CA -1.343 55.105 56.400 0.080 0.000 0.807 33 E CB 2.526 32.357 29.700 0.219 0.000 1.350 33 E HN 0.957 nan 8.360 nan 0.000 0.462 34 G N -0.278 108.116 108.800 -0.676 0.000 2.361 34 G HA2 -0.146 3.814 3.960 0.001 0.000 0.331 34 G HA3 -0.146 3.814 3.960 0.001 0.000 0.331 34 G C -0.600 173.516 174.900 -1.307 0.000 1.324 34 G CA -0.314 43.880 45.100 -1.510 0.000 0.984 34 G HN 0.679 nan 8.290 nan 0.000 0.586 35 Y N -0.234 119.211 120.300 -1.426 0.000 2.207 35 Y HA -0.090 4.460 4.550 0.001 0.000 0.287 35 Y C 2.931 178.673 175.900 -0.263 0.000 1.156 35 Y CA 3.044 60.741 58.100 -0.671 0.000 1.182 35 Y CB -0.227 38.115 38.460 -0.197 0.000 0.979 35 Y HN 0.540 nan 8.280 nan 0.000 0.521 36 C N -0.142 119.151 119.300 -0.012 0.000 2.446 36 C HA -0.080 4.380 4.460 0.001 0.000 0.279 36 C C 2.609 177.478 174.990 -0.202 0.000 1.366 36 C CA 0.308 59.283 59.018 -0.071 0.000 1.763 36 C CB -1.241 26.489 27.740 -0.016 0.000 1.929 36 C HN 0.582 nan 8.230 nan 0.000 0.509 37 L N 0.817 121.926 121.223 -0.189 0.000 2.072 37 L HA -0.073 4.267 4.340 0.001 0.000 0.205 37 L C 2.157 178.970 176.870 -0.094 0.000 1.079 37 L CA 1.983 56.758 54.840 -0.109 0.000 0.752 37 L CB -1.532 40.516 42.059 -0.018 0.000 0.906 37 L HN 0.314 nan 8.230 nan 0.000 0.436 38 D N -0.154 120.182 120.400 -0.106 0.000 2.117 38 D HA -0.192 4.449 4.640 0.001 0.000 0.197 38 D C 2.179 178.373 176.300 -0.176 0.000 0.987 38 D CA 0.858 54.823 54.000 -0.059 0.000 0.829 38 D CB -0.120 40.718 40.800 0.063 0.000 0.961 38 D HN 0.129 nan 8.370 nan 0.000 0.460 39 L N 0.442 121.467 121.223 -0.329 0.000 2.017 39 L HA -0.103 4.238 4.340 0.001 0.000 0.208 39 L C 2.146 178.861 176.870 -0.257 0.000 1.073 39 L CA 1.367 55.998 54.840 -0.348 0.000 0.745 39 L CB -0.539 41.215 42.059 -0.508 0.000 0.894 39 L HN 0.026 nan 8.230 nan 0.000 0.432 40 L N -0.469 120.584 121.223 -0.283 0.000 2.012 40 L HA -0.292 4.048 4.340 0.001 0.000 0.210 40 L C 2.698 179.373 176.870 -0.326 0.000 1.073 40 L CA 1.895 56.512 54.840 -0.372 0.000 0.748 40 L CB -0.521 41.164 42.059 -0.624 0.000 0.891 40 L HN 0.321 nan 8.230 nan 0.000 0.431 41 K N -0.333 119.969 120.400 -0.164 0.000 2.032 41 K HA -0.217 4.103 4.320 0.001 0.000 0.209 41 K C 2.092 178.648 176.600 -0.074 0.000 1.048 41 K CA 1.515 57.793 56.287 -0.015 0.000 0.927 41 K CB 0.076 32.602 32.500 0.044 0.000 0.712 41 K HN 0.210 nan 8.250 nan 0.000 0.441 42 E N 0.679 120.824 120.200 -0.091 0.000 2.077 42 E HA -0.185 4.165 4.350 0.001 0.000 0.193 42 E C 2.149 178.692 176.600 -0.096 0.000 0.989 42 E CA 1.065 57.418 56.400 -0.079 0.000 0.800 42 E CB -0.239 29.419 29.700 -0.069 0.000 0.746 42 E HN 0.367 nan 8.360 nan 0.000 0.452 43 L N 0.867 122.024 121.223 -0.110 0.000 2.046 43 L HA -0.178 4.162 4.340 0.001 0.000 0.208 43 L C 2.736 179.452 176.870 -0.258 0.000 1.077 43 L CA 1.330 56.134 54.840 -0.060 0.000 0.747 43 L CB -0.570 41.537 42.059 0.079 0.000 0.896 43 L HN 0.108 nan 8.230 nan 0.000 0.432 44 S N 0.259 115.625 115.700 -0.556 0.000 2.370 44 S HA -0.190 4.280 4.470 0.001 0.000 0.226 44 S C 1.875 176.212 174.600 -0.439 0.000 1.033 44 S CA 1.681 59.297 58.200 -0.973 0.000 1.011 44 S CB -0.250 62.632 63.200 -0.529 0.000 0.852 44 S HN 0.435 nan 8.310 nan 0.000 0.457 45 N N 1.307 119.876 118.700 -0.218 0.000 2.166 45 N HA 0.018 4.759 4.740 0.001 0.000 0.186 45 N C 1.736 177.200 175.510 -0.077 0.000 1.019 45 N CA 1.451 54.434 53.050 -0.111 0.000 0.856 45 N CB -0.486 37.963 38.487 -0.063 0.000 0.993 45 N HN 0.503 nan 8.380 nan 0.000 0.426 46 I N 0.301 120.831 120.570 -0.068 0.000 2.233 46 I HA -0.142 4.029 4.170 0.001 0.000 0.243 46 I C 1.698 177.823 176.117 0.013 0.000 1.093 46 I CA 0.878 62.170 61.300 -0.013 0.000 1.380 46 I CB 0.004 38.012 38.000 0.013 0.000 1.067 46 I HN 0.015 nan 8.210 nan 0.000 0.413 47 L N 0.010 121.244 121.223 0.017 0.000 2.513 47 L HA 0.276 4.616 4.340 0.001 0.000 0.222 47 L C 1.056 178.007 176.870 0.135 0.000 1.096 47 L CA 0.275 55.200 54.840 0.141 0.000 0.857 47 L CB -0.220 42.056 42.059 0.361 0.000 1.026 47 L HN 0.417 nan 8.230 nan 0.000 0.469 48 G N 1.660 110.447 108.800 -0.022 0.000 2.353 48 G HA2 -0.292 3.669 3.960 0.001 0.000 0.294 48 G HA3 -0.292 3.669 3.960 0.001 0.000 0.294 48 G C -0.279 174.692 174.900 0.118 0.000 1.077 48 G CA 0.261 45.362 45.100 0.001 0.000 1.098 48 G HN 0.327 nan 8.290 nan 0.000 0.511 49 F N -1.482 118.530 119.950 0.103 0.000 2.593 49 F HA 0.880 5.407 4.527 0.001 0.000 0.320 49 F C -0.103 175.767 175.800 0.117 0.000 1.060 49 F CA -2.311 55.749 58.000 0.101 0.000 0.940 49 F CB 1.206 40.255 39.000 0.081 0.000 1.268 49 F HN 0.098 nan 8.300 nan 0.000 0.475 50 L N 1.985 123.402 121.223 0.324 0.000 2.400 50 L HA 0.596 4.937 4.340 0.001 0.000 0.264 50 L C -1.000 176.087 176.870 0.360 0.000 1.061 50 L CA -1.217 53.721 54.840 0.164 0.000 0.799 50 L CB 1.567 43.643 42.059 0.029 0.000 1.240 50 L HN 0.889 nan 8.230 nan 0.000 0.461 51 Y N -1.682 118.717 120.300 0.164 0.000 2.581 51 Y HA 0.603 5.153 4.550 0.001 0.000 0.337 51 Y C -1.448 174.498 175.900 0.077 0.000 1.108 51 Y CA -1.445 56.737 58.100 0.137 0.000 1.033 51 Y CB 1.368 39.956 38.460 0.212 0.000 1.318 51 Y HN 0.349 nan 8.280 nan 0.000 0.459 52 D N 1.729 122.253 120.400 0.207 0.000 2.549 52 D HA 0.444 5.084 4.640 0.001 0.000 0.251 52 D C -1.484 174.914 176.300 0.164 0.000 1.153 52 D CA -0.338 53.742 54.000 0.134 0.000 0.861 52 D CB 2.234 43.077 40.800 0.072 0.000 1.207 52 D HN 0.548 nan 8.370 nan 0.000 0.543 53 V N 4.467 124.508 119.914 0.211 0.000 2.432 53 V HA 0.354 4.475 4.120 0.001 0.000 0.275 53 V C 0.339 176.508 176.094 0.126 0.000 1.043 53 V CA -0.385 62.003 62.300 0.146 0.000 0.925 53 V CB 1.288 33.221 31.823 0.184 0.000 0.985 53 V HN 0.454 nan 8.190 nan 0.000 0.466 54 K N 5.210 125.619 120.400 0.015 0.000 2.507 54 K HA 0.539 4.860 4.320 0.001 0.000 0.252 54 K C -0.942 175.621 176.600 -0.061 0.000 0.943 54 K CA -0.721 55.581 56.287 0.025 0.000 0.808 54 K CB 1.395 33.904 32.500 0.015 0.000 1.142 54 K HN 0.594 nan 8.250 nan 0.000 0.426 55 L N 3.635 124.835 121.223 -0.038 0.000 2.485 55 L HA 0.102 4.442 4.340 0.001 0.000 0.275 55 L C 0.611 177.433 176.870 -0.080 0.000 1.207 55 L CA -0.458 54.318 54.840 -0.107 0.000 0.855 55 L CB 1.039 43.075 42.059 -0.037 0.000 1.114 55 L HN 0.443 nan 8.230 nan 0.000 0.485 56 V N 6.271 126.111 119.914 -0.124 0.000 2.585 56 V HA 0.043 4.164 4.120 0.001 0.000 0.296 56 V C -1.304 174.754 176.094 -0.059 0.000 1.035 56 V CA -0.828 61.412 62.300 -0.099 0.000 1.084 56 V CB 1.295 33.034 31.823 -0.139 0.000 0.953 56 V HN 0.652 nan 8.190 nan 0.000 0.483 57 P HA -0.087 nan 4.420 nan 0.000 0.217 57 P C 0.899 178.194 177.300 -0.008 0.000 1.150 57 P CA 1.365 64.459 63.100 -0.010 0.000 0.832 57 P CB 0.077 31.777 31.700 -0.000 0.000 0.787 58 D N -1.595 118.798 120.400 -0.011 0.000 2.349 58 D HA 0.059 4.699 4.640 0.001 0.000 0.224 58 D C 1.294 177.588 176.300 -0.010 0.000 1.029 58 D CA 0.651 54.650 54.000 -0.002 0.000 0.879 58 D CB -1.127 39.679 40.800 0.011 0.000 0.906 58 D HN 0.168 nan 8.370 nan 0.000 0.528 59 G N 0.210 108.986 108.800 -0.040 0.000 2.179 59 G HA2 -0.265 3.695 3.960 0.001 0.000 0.257 59 G HA3 -0.265 3.695 3.960 0.001 0.000 0.257 59 G C -0.010 174.855 174.900 -0.057 0.000 1.010 59 G CA 0.297 45.362 45.100 -0.059 0.000 0.736 59 G HN 0.386 nan 8.290 nan 0.000 0.513 60 K N -1.379 118.988 120.400 -0.055 0.000 2.267 60 K HA 0.558 4.878 4.320 0.001 0.000 0.246 60 K C 0.630 177.196 176.600 -0.057 0.000 0.954 60 K CA -1.027 55.267 56.287 0.010 0.000 0.824 60 K CB 1.191 33.732 32.500 0.067 0.000 1.167 60 K HN 0.015 nan 8.250 nan 0.000 0.431 61 Y N 0.512 120.828 120.300 0.027 0.000 2.184 61 Y HA 0.040 4.590 4.550 0.001 0.000 0.290 61 Y C 1.239 177.189 175.900 0.084 0.000 1.129 61 Y CA 1.462 59.581 58.100 0.032 0.000 1.144 61 Y CB 0.347 38.827 38.460 0.034 0.000 0.995 61 Y HN 0.846 nan 8.280 nan 0.000 0.513 62 G N -0.712 108.271 108.800 0.306 0.000 2.400 62 G HA2 0.473 4.433 3.960 0.001 0.000 0.199 62 G HA3 0.473 4.433 3.960 0.001 0.000 0.199 62 G C -1.534 173.654 174.900 0.480 0.000 1.383 62 G CA -0.546 44.782 45.100 0.380 0.000 1.117 62 G HN 0.460 nan 8.290 nan 0.000 0.621 63 A N 2.307 125.318 122.820 0.318 0.000 2.587 63 A HA 0.928 5.249 4.320 0.001 0.000 0.293 63 A C -0.401 176.918 177.584 -0.443 0.000 1.087 63 A CA -0.686 51.341 52.037 -0.016 0.000 0.692 63 A CB 1.690 20.694 19.000 0.007 0.000 1.291 63 A HN 0.724 nan 8.150 nan 0.000 0.407 64 Q N 0.758 120.063 119.800 -0.826 0.000 2.230 64 Q HA 0.338 4.678 4.340 0.001 0.000 0.253 64 Q C -0.289 175.459 176.000 -0.420 0.000 0.919 64 Q CA -0.854 54.395 55.803 -0.923 0.000 0.908 64 Q CB 1.510 29.664 28.738 -0.972 0.000 1.245 64 Q HN 0.853 nan 8.270 nan 0.000 0.437 65 N N 0.877 119.395 118.700 -0.303 0.000 2.405 65 N HA -0.018 4.723 4.740 0.001 0.000 0.269 65 N C 0.329 175.753 175.510 -0.143 0.000 1.249 65 N CA -0.274 52.678 53.050 -0.164 0.000 0.974 65 N CB 0.349 38.776 38.487 -0.101 0.000 1.204 65 N HN 0.500 nan 8.380 nan 0.000 0.565 66 D N -0.085 120.265 120.400 -0.082 0.000 2.191 66 D HA -0.248 4.393 4.640 0.001 0.000 0.195 66 D C 0.473 176.742 176.300 -0.051 0.000 1.003 66 D CA 1.581 55.548 54.000 -0.054 0.000 0.867 66 D CB -0.179 40.603 40.800 -0.030 0.000 0.926 66 D HN 0.633 nan 8.370 nan 0.000 0.450 67 K N -0.172 120.195 120.400 -0.055 0.000 2.404 67 K HA 0.243 4.563 4.320 0.001 0.000 0.194 67 K C 1.280 177.852 176.600 -0.046 0.000 1.023 67 K CA 0.500 56.764 56.287 -0.037 0.000 1.094 67 K CB 0.762 33.248 32.500 -0.023 0.000 0.841 67 K HN 0.285 nan 8.250 nan 0.000 0.523 68 G N 2.346 111.087 108.800 -0.100 0.000 2.143 68 G HA2 -0.285 3.676 3.960 0.001 0.000 0.248 68 G HA3 -0.285 3.676 3.960 0.001 0.000 0.248 68 G C -0.426 174.378 174.900 -0.160 0.000 0.991 68 G CA 0.121 45.139 45.100 -0.137 0.000 0.689 68 G HN 0.439 nan 8.290 nan 0.000 0.522 69 E N -1.065 119.046 120.200 -0.148 0.000 2.301 69 E HA 0.499 4.849 4.350 0.001 0.000 0.275 69 E C -0.084 176.413 176.600 -0.171 0.000 1.030 69 E CA -0.714 55.652 56.400 -0.056 0.000 0.852 69 E CB 0.794 30.489 29.700 -0.008 0.000 1.060 69 E HN 0.378 nan 8.360 nan 0.000 0.401 70 W N 2.159 123.465 121.300 0.011 0.000 2.509 70 W HA 0.238 4.899 4.660 0.001 0.000 0.351 70 W C 0.491 177.015 176.519 0.008 0.000 1.107 70 W CA -0.285 57.066 57.345 0.011 0.000 1.264 70 W CB 0.853 30.315 29.460 0.003 0.000 1.312 70 W HN 0.568 nan 8.180 nan 0.000 0.608 71 N N 0.216 119.088 118.700 0.287 0.000 3.201 71 N HA 0.774 5.514 4.740 0.001 0.000 0.344 71 N C 0.357 175.966 175.510 0.165 0.000 1.465 71 N CA -0.020 53.131 53.050 0.168 0.000 0.731 71 N CB 0.063 38.609 38.487 0.098 0.000 1.677 71 N HN 0.755 nan 8.380 nan 0.000 0.631 72 G N -0.536 108.315 108.800 0.086 0.000 2.645 72 G HA2 -0.299 3.661 3.960 0.001 0.000 0.246 72 G HA3 -0.299 3.661 3.960 0.001 0.000 0.246 72 G C 0.695 175.594 174.900 -0.002 0.000 1.322 72 G CA 0.520 45.645 45.100 0.042 0.000 0.898 72 G HN 0.676 nan 8.290 nan 0.000 0.573 73 M N -0.576 118.992 119.600 -0.054 0.000 2.149 73 M HA -0.129 4.351 4.480 0.001 0.000 0.261 73 M C 2.794 179.033 176.300 -0.102 0.000 1.064 73 M CA 2.115 57.355 55.300 -0.100 0.000 1.102 73 M CB -0.623 31.891 32.600 -0.144 0.000 1.369 73 M HN 0.396 nan 8.290 nan 0.000 0.408 74 V N 0.554 120.428 119.914 -0.066 0.000 2.287 74 V HA -0.287 3.834 4.120 0.001 0.000 0.248 74 V C 2.382 178.377 176.094 -0.164 0.000 1.053 74 V CA 2.072 64.266 62.300 -0.177 0.000 1.027 74 V CB -0.745 30.953 31.823 -0.208 0.000 0.646 74 V HN 0.395 nan 8.190 nan 0.000 0.447 75 K N 0.237 120.627 120.400 -0.016 0.000 2.097 75 K HA -0.154 4.166 4.320 0.001 0.000 0.205 75 K C 2.043 178.619 176.600 -0.039 0.000 1.050 75 K CA 1.292 57.588 56.287 0.014 0.000 0.938 75 K CB -0.329 32.237 32.500 0.110 0.000 0.718 75 K HN 0.417 nan 8.250 nan 0.000 0.442 76 E N 0.597 120.763 120.200 -0.058 0.000 2.085 76 E HA -0.194 4.156 4.350 0.001 0.000 0.194 76 E C 2.065 178.590 176.600 -0.125 0.000 0.994 76 E CA 1.345 57.699 56.400 -0.077 0.000 0.801 76 E CB -0.304 29.345 29.700 -0.086 0.000 0.743 76 E HN 0.362 nan 8.360 nan 0.000 0.453 77 L N 0.314 121.426 121.223 -0.185 0.000 2.027 77 L HA -0.124 4.217 4.340 0.001 0.000 0.206 77 L C 2.632 179.322 176.870 -0.300 0.000 1.074 77 L CA 0.748 55.425 54.840 -0.273 0.000 0.745 77 L CB -0.439 41.430 42.059 -0.317 0.000 0.898 77 L HN 0.065 nan 8.230 nan 0.000 0.433 78 I N 0.218 120.653 120.570 -0.224 0.000 2.194 78 I HA -0.324 3.846 4.170 0.001 0.000 0.246 78 I C 1.455 177.563 176.117 -0.014 0.000 1.093 78 I CA 1.371 62.581 61.300 -0.150 0.000 1.355 78 I CB -0.330 37.593 38.000 -0.128 0.000 1.046 78 I HN 0.274 nan 8.210 nan 0.000 0.413 79 D N -0.533 119.865 120.400 -0.004 0.000 2.336 79 D HA -0.028 4.613 4.640 0.001 0.000 0.229 79 D C 0.315 176.699 176.300 0.141 0.000 1.061 79 D CA 0.362 54.406 54.000 0.073 0.000 0.875 79 D CB -0.284 40.538 40.800 0.037 0.000 0.904 79 D HN 0.327 nan 8.370 nan 0.000 0.525 80 H N -0.573 118.465 119.070 -0.053 0.000 2.713 80 H HA -0.178 4.378 4.556 0.001 0.000 0.311 80 H C 0.968 176.270 175.328 -0.044 0.000 1.175 80 H CA 0.485 56.503 56.048 -0.051 0.000 1.143 80 H CB -0.878 28.861 29.762 -0.039 0.000 1.434 80 H HN 0.346 nan 8.280 nan 0.000 0.418 81 R N -0.293 120.209 120.500 0.003 0.000 2.254 81 R HA 0.395 4.736 4.340 0.001 0.000 0.195 81 R C 0.932 177.209 176.300 -0.039 0.000 0.957 81 R CA 0.854 56.949 56.100 -0.008 0.000 1.024 81 R CB 0.895 31.187 30.300 -0.013 0.000 0.952 81 R HN 0.241 nan 8.270 nan 0.000 0.484 82 A N 0.069 122.841 122.820 -0.081 0.000 2.515 82 A HA 0.331 4.651 4.320 0.001 0.000 0.296 82 A C -0.604 176.892 177.584 -0.147 0.000 1.094 82 A CA -0.808 51.165 52.037 -0.106 0.000 0.718 82 A CB 1.660 20.587 19.000 -0.122 0.000 1.307 82 A HN -0.095 nan 8.150 nan 0.000 0.408 83 D N -0.127 120.175 120.400 -0.163 0.000 2.216 83 D HA 0.174 4.814 4.640 0.001 0.000 0.208 83 D C 0.154 176.306 176.300 -0.246 0.000 0.960 83 D CA 1.353 55.228 54.000 -0.208 0.000 0.861 83 D CB 0.251 40.880 40.800 -0.285 0.000 0.985 83 D HN 0.433 nan 8.370 nan 0.000 0.493 84 L N -0.173 120.904 121.223 -0.244 0.000 2.393 84 L HA 0.619 4.959 4.340 0.001 0.000 0.260 84 L C -0.967 175.787 176.870 -0.193 0.000 1.002 84 L CA -1.084 53.617 54.840 -0.231 0.000 0.818 84 L CB 2.482 44.378 42.059 -0.271 0.000 1.369 84 L HN -0.249 nan 8.230 nan 0.000 0.412 85 A N 1.884 124.601 122.820 -0.173 0.000 2.304 85 A HA 0.774 5.095 4.320 0.001 0.000 0.314 85 A C -0.964 176.564 177.584 -0.093 0.000 1.187 85 A CA -0.472 51.477 52.037 -0.148 0.000 0.810 85 A CB 1.361 20.267 19.000 -0.156 0.000 1.183 85 A HN 0.357 nan 8.150 nan 0.000 0.487 86 V N 1.992 121.839 119.914 -0.111 0.000 2.349 86 V HA 0.796 4.916 4.120 0.001 0.000 0.284 86 V C 0.265 176.306 176.094 -0.088 0.000 1.014 86 V CA 0.475 62.724 62.300 -0.084 0.000 0.826 86 V CB 0.467 32.195 31.823 -0.157 0.000 1.009 86 V HN 1.553 nan 8.190 nan 0.000 0.431 87 A N 6.414 129.234 122.820 0.001 0.000 2.515 87 A HA 0.822 5.142 4.320 0.001 0.000 0.292 87 A C -3.060 174.447 177.584 -0.129 0.000 1.065 87 A CA -0.911 51.075 52.037 -0.086 0.000 0.641 87 A CB 1.472 20.389 19.000 -0.139 0.000 1.306 87 A HN 0.439 nan 8.150 nan 0.000 0.441 88 P HA 0.286 nan 4.420 nan 0.000 0.230 88 P C -0.743 176.062 177.300 -0.825 0.000 1.791 88 P CA 0.166 62.441 63.100 -1.375 0.000 1.020 88 P CB -0.411 30.161 31.700 -1.881 0.000 1.977 89 L N 2.229 123.317 121.223 -0.224 0.000 2.268 89 L HA 0.282 4.623 4.340 0.001 0.000 0.289 89 L C 0.076 177.065 176.870 0.197 0.000 1.064 89 L CA 0.168 55.090 54.840 0.136 0.000 0.824 89 L CB 0.348 42.579 42.059 0.286 0.000 1.202 89 L HN -0.029 nan 8.230 nan 0.000 0.433 90 T N 6.310 120.958 114.554 0.156 0.000 2.888 90 T HA 0.278 4.629 4.350 0.001 0.000 0.301 90 T C 0.592 175.192 174.700 -0.166 0.000 1.001 90 T CA 0.062 62.220 62.100 0.096 0.000 1.147 90 T CB 0.031 68.930 68.868 0.052 0.000 0.931 90 T HN 0.403 nan 8.240 nan 0.000 0.541 91 I N 4.646 124.939 120.570 -0.462 0.000 2.494 91 I HA 0.176 4.346 4.170 0.001 0.000 0.289 91 I C 1.141 177.018 176.117 -0.399 0.000 1.106 91 I CA -0.023 60.745 61.300 -0.887 0.000 1.369 91 I CB -0.123 37.395 38.000 -0.803 0.000 1.410 91 I HN 0.711 nan 8.210 nan 0.000 0.523 92 T N 1.779 116.187 114.554 -0.244 0.000 2.906 92 T HA 0.246 4.597 4.350 0.001 0.000 0.295 92 T C 0.646 175.396 174.700 0.084 0.000 1.075 92 T CA -0.692 61.400 62.100 -0.013 0.000 1.005 92 T CB 1.369 70.287 68.868 0.083 0.000 1.136 92 T HN 0.487 nan 8.240 nan 0.000 0.498 93 Y N 2.368 122.677 120.300 0.014 0.000 2.114 93 Y HA -0.181 4.369 4.550 0.001 0.000 0.282 93 Y C 2.294 178.254 175.900 0.099 0.000 1.165 93 Y CA 2.718 60.843 58.100 0.041 0.000 1.148 93 Y CB -0.699 37.778 38.460 0.029 0.000 0.972 93 Y HN 0.518 nan 8.280 nan 0.000 0.504 94 V N -1.062 118.986 119.914 0.223 0.000 2.515 94 V HA -0.165 3.955 4.120 0.001 0.000 0.250 94 V C 2.188 178.409 176.094 0.212 0.000 1.058 94 V CA 1.965 64.395 62.300 0.216 0.000 1.064 94 V CB -0.781 31.277 31.823 0.392 0.000 0.675 94 V HN 0.331 nan 8.190 nan 0.000 0.461 95 R N -0.036 120.578 120.500 0.190 0.000 2.119 95 R HA 0.026 4.367 4.340 0.001 0.000 0.222 95 R C 2.404 178.719 176.300 0.025 0.000 1.088 95 R CA 1.147 57.258 56.100 0.018 0.000 0.984 95 R CB -0.279 30.175 30.300 0.257 0.000 0.884 95 R HN 0.531 nan 8.270 nan 0.000 0.447 96 E N 0.976 121.242 120.200 0.109 0.000 2.265 96 E HA -0.163 4.187 4.350 0.001 0.000 0.196 96 E C 1.438 177.997 176.600 -0.069 0.000 0.996 96 E CA 0.976 57.424 56.400 0.080 0.000 0.832 96 E CB 0.127 29.863 29.700 0.059 0.000 0.756 96 E HN 0.298 nan 8.360 nan 0.000 0.491 97 K N 0.251 120.560 120.400 -0.151 0.000 2.288 97 K HA -0.074 4.247 4.320 0.001 0.000 0.201 97 K C 2.013 178.533 176.600 -0.132 0.000 1.048 97 K CA 1.064 57.257 56.287 -0.157 0.000 0.956 97 K CB 0.314 32.702 32.500 -0.187 0.000 0.746 97 K HN 0.074 nan 8.250 nan 0.000 0.461 98 V N -2.073 117.715 119.914 -0.210 0.000 3.562 98 V HA 0.289 4.410 4.120 0.001 0.000 0.270 98 V C 0.518 176.420 176.094 -0.320 0.000 1.418 98 V CA -0.436 61.692 62.300 -0.286 0.000 1.033 98 V CB -0.338 31.190 31.823 -0.491 0.000 0.820 98 V HN 0.145 nan 8.190 nan 0.000 0.441 99 I N -2.787 117.588 120.570 -0.326 0.000 3.239 99 I HA 0.786 4.956 4.170 0.001 0.000 0.314 99 I C -1.415 174.543 176.117 -0.266 0.000 1.126 99 I CA -0.813 60.277 61.300 -0.350 0.000 0.973 99 I CB 2.123 39.812 38.000 -0.519 0.000 1.252 99 I HN -0.194 nan 8.210 nan 0.000 0.463 100 D N 1.186 121.419 120.400 -0.278 0.000 2.228 100 D HA 0.612 5.252 4.640 0.001 0.000 0.247 100 D C -1.370 174.779 176.300 -0.251 0.000 0.995 100 D CA 0.182 54.094 54.000 -0.145 0.000 0.903 100 D CB 1.977 42.730 40.800 -0.078 0.000 1.205 100 D HN 0.345 nan 8.370 nan 0.000 0.459 101 F N 0.060 119.988 119.950 -0.036 0.000 2.563 101 F HA 0.257 4.785 4.527 0.001 0.000 0.316 101 F C 0.962 176.771 175.800 0.016 0.000 1.076 101 F CA -0.880 57.115 58.000 -0.009 0.000 0.921 101 F CB 1.562 40.556 39.000 -0.010 0.000 1.209 101 F HN 0.159 nan 8.300 nan 0.000 0.462 102 S N 1.630 117.483 115.700 0.256 0.000 2.596 102 S HA 0.266 4.737 4.470 0.001 0.000 0.260 102 S C -0.043 174.660 174.600 0.173 0.000 1.336 102 S CA -0.881 57.434 58.200 0.192 0.000 0.993 102 S CB 0.455 63.780 63.200 0.209 0.000 0.923 102 S HN 0.566 nan 8.310 nan 0.000 0.567 103 K N 1.292 121.764 120.400 0.120 0.000 2.336 103 K HA 0.188 4.508 4.320 0.001 0.000 0.262 103 K C -2.389 174.259 176.600 0.081 0.000 0.992 103 K CA -1.169 55.162 56.287 0.074 0.000 0.927 103 K CB -0.344 32.192 32.500 0.060 0.000 0.956 103 K HN 0.492 nan 8.250 nan 0.000 0.495 104 P HA -0.015 nan 4.420 nan 0.000 0.271 104 P C -0.115 177.205 177.300 0.034 0.000 1.216 104 P CA 0.059 63.110 63.100 -0.082 0.000 0.776 104 P CB 0.167 31.762 31.700 -0.175 0.000 0.881 105 F N 0.331 120.354 119.950 0.120 0.000 2.776 105 F HA 0.486 5.013 4.527 0.001 0.000 0.300 105 F C 0.538 176.432 175.800 0.157 0.000 1.116 105 F CA -0.169 57.925 58.000 0.157 0.000 1.375 105 F CB 0.090 39.224 39.000 0.223 0.000 1.109 105 F HN 0.092 nan 8.300 nan 0.000 0.585 106 M N 1.335 120.827 119.600 -0.180 0.000 2.413 106 M HA 0.393 4.874 4.480 0.001 0.000 0.287 106 M C -1.196 174.915 176.300 -0.315 0.000 1.186 106 M CA -0.536 54.679 55.300 -0.140 0.000 0.927 106 M CB 2.322 34.892 32.600 -0.051 0.000 1.715 106 M HN 0.145 nan 8.290 nan 0.000 0.478 107 T N 2.198 116.604 114.554 -0.246 0.000 2.925 107 T HA 0.901 5.251 4.350 0.001 0.000 0.285 107 T C -0.517 174.001 174.700 -0.303 0.000 1.021 107 T CA -0.671 61.264 62.100 -0.275 0.000 1.042 107 T CB 1.555 70.318 68.868 -0.175 0.000 1.037 107 T HN 0.802 nan 8.240 nan 0.000 0.481 108 L N -1.672 119.357 121.223 -0.323 0.000 3.064 108 L HA 0.984 5.324 4.340 0.001 0.000 0.282 108 L C -0.485 176.234 176.870 -0.253 0.000 1.045 108 L CA -1.161 53.508 54.840 -0.286 0.000 0.986 108 L CB 1.083 42.910 42.059 -0.387 0.000 1.571 108 L HN 1.099 nan 8.230 nan 0.000 0.377 109 G N -0.324 108.350 108.800 -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 -1.540 173.241 174.900 -0.199 0.000 1.432 109 G CA -0.969 43.994 45.100 -0.227 0.000 0.807 109 G HN 0.698 nan 8.290 nan 0.000 0.485 110 I N 1.189 121.599 120.570 -0.267 0.000 2.648 110 I HA 0.396 4.566 4.170 0.001 0.000 0.284 110 I C 0.873 176.913 176.117 -0.129 0.000 1.153 110 I CA 0.557 61.737 61.300 -0.200 0.000 1.426 110 I CB 1.389 39.194 38.000 -0.325 0.000 1.381 110 I HN 0.463 nan 8.210 nan 0.000 0.571 111 S N 5.736 121.410 115.700 -0.043 0.000 2.973 111 S HA 0.689 5.159 4.470 0.001 0.000 0.317 111 S C -0.985 173.624 174.600 0.016 0.000 1.196 111 S CA -0.658 57.532 58.200 -0.017 0.000 0.894 111 S CB 1.099 64.293 63.200 -0.010 0.000 1.292 111 S HN 0.387 nan 8.310 nan 0.000 0.614 112 I N 2.123 122.702 120.570 0.016 0.000 2.465 112 I HA 0.479 4.649 4.170 0.001 0.000 0.291 112 I C -1.145 175.004 176.117 0.055 0.000 1.014 112 I CA -0.712 60.594 61.300 0.010 0.000 1.093 112 I CB 1.855 39.830 38.000 -0.040 0.000 1.267 112 I HN 0.449 nan 8.210 nan 0.000 0.431 113 L N 8.096 129.366 121.223 0.080 0.000 2.264 113 L HA 0.544 4.885 4.340 0.001 0.000 0.289 113 L C -1.319 175.675 176.870 0.208 0.000 1.044 113 L CA 0.211 55.128 54.840 0.129 0.000 0.807 113 L CB 0.599 42.739 42.059 0.135 0.000 1.192 113 L HN 0.509 nan 8.230 nan 0.000 0.425 114 Y N 3.775 124.091 120.300 0.027 0.000 2.840 114 Y HA 0.539 5.089 4.550 0.001 0.000 0.324 114 Y C -0.585 175.334 175.900 0.031 0.000 1.378 114 Y CA -1.413 56.701 58.100 0.024 0.000 1.077 114 Y CB 1.292 39.749 38.460 -0.005 0.000 1.361 114 Y HN 0.555 nan 8.280 nan 0.000 0.459 115 R N 2.254 122.453 120.500 -0.503 0.000 2.594 115 R HA 0.265 4.606 4.340 0.001 0.000 0.272 115 R C -0.576 175.590 176.300 -0.224 0.000 1.074 115 R CA -0.545 55.325 56.100 -0.383 0.000 1.105 115 R CB 0.525 30.506 30.300 -0.532 0.000 1.008 115 R HN 0.493 nan 8.270 nan 0.000 0.472 116 K N 0.313 120.646 120.400 -0.112 0.000 2.319 116 K HA 0.079 4.399 4.320 0.001 0.000 0.265 116 K C 0.759 177.319 176.600 -0.067 0.000 1.000 116 K CA 0.875 57.127 56.287 -0.057 0.000 0.943 116 K CB 0.659 33.140 32.500 -0.033 0.000 0.950 116 K HN 0.878 nan 8.250 nan 0.000 0.485 117 G N 1.208 109.991 108.800 -0.028 0.000 2.149 117 G HA2 -0.249 3.711 3.960 0.001 0.000 0.235 117 G HA3 -0.249 3.711 3.960 0.001 0.000 0.235 117 G C 0.107 174.999 174.900 -0.013 0.000 1.018 117 G CA 0.495 45.584 45.100 -0.018 0.000 0.728 117 G HN 0.729 nan 8.290 nan 0.000 0.508 118 T N -3.091 111.466 114.554 0.005 0.000 2.938 118 T HA 0.753 5.103 4.350 0.001 0.000 0.285 118 T C -0.865 173.878 174.700 0.071 0.000 1.028 118 T CA -0.780 61.348 62.100 0.047 0.000 1.005 118 T CB 2.189 71.127 68.868 0.116 0.000 1.157 118 T HN -0.101 nan 8.240 nan 0.000 0.550 119 P HA 0.262 nan 4.420 nan 0.000 0.237 119 P C -0.039 177.291 177.300 0.050 0.000 1.178 119 P CA 0.075 63.206 63.100 0.052 0.000 0.766 119 P CB -0.032 31.692 31.700 0.040 0.000 0.876 120 I N 1.935 122.557 120.570 0.087 0.000 2.471 120 I HA 0.035 4.206 4.170 0.001 0.000 0.286 120 I C 0.799 176.934 176.117 0.030 0.000 1.079 120 I CA 0.100 61.419 61.300 0.032 0.000 1.398 120 I CB 0.753 38.751 38.000 -0.003 0.000 1.403 120 I HN 0.051 nan 8.210 nan 0.000 0.530 121 D N 2.321 122.718 120.400 -0.005 0.000 2.520 121 D HA 0.120 4.760 4.640 0.001 0.000 0.223 121 D C 0.084 176.376 176.300 -0.013 0.000 1.186 121 D CA -0.180 53.821 54.000 0.002 0.000 0.821 121 D CB 0.491 41.294 40.800 0.005 0.000 1.072 121 D HN 0.446 nan 8.370 nan 0.000 0.518 122 S N -2.045 113.632 115.700 -0.038 0.000 2.627 122 S HA 0.598 5.069 4.470 0.001 0.000 0.268 122 S C 0.821 175.379 174.600 -0.070 0.000 1.130 122 S CA -0.521 57.659 58.200 -0.034 0.000 0.819 122 S CB 0.940 64.130 63.200 -0.016 0.000 1.100 122 S HN 0.169 nan 8.310 nan 0.000 0.465 123 A N 0.878 123.684 122.820 -0.022 0.000 1.933 123 A HA -0.045 4.276 4.320 0.001 0.000 0.218 123 A C 1.646 179.188 177.584 -0.069 0.000 1.175 123 A CA 2.119 54.137 52.037 -0.032 0.000 0.628 123 A CB -1.278 17.838 19.000 0.193 0.000 0.814 123 A HN 0.836 nan 8.150 nan 0.000 0.444 124 D N 0.442 120.824 120.400 -0.030 0.000 2.133 124 D HA -0.164 4.476 4.640 0.001 0.000 0.192 124 D C 1.377 177.621 176.300 -0.094 0.000 1.001 124 D CA 1.622 55.589 54.000 -0.056 0.000 0.844 124 D CB -0.395 40.379 40.800 -0.043 0.000 0.944 124 D HN 0.397 nan 8.370 nan 0.000 0.447 125 D N -0.034 120.304 120.400 -0.103 0.000 2.123 125 D HA -0.103 4.537 4.640 0.001 0.000 0.196 125 D C 2.359 178.548 176.300 -0.185 0.000 0.992 125 D CA 0.410 54.340 54.000 -0.116 0.000 0.833 125 D CB -0.280 40.461 40.800 -0.098 0.000 0.954 125 D HN 0.261 nan 8.370 nan 0.000 0.455 126 L N 0.428 121.471 121.223 -0.300 0.000 2.072 126 L HA -0.081 4.259 4.340 0.001 0.000 0.205 126 L C 2.515 179.117 176.870 -0.447 0.000 1.079 126 L CA 1.002 55.538 54.840 -0.508 0.000 0.752 126 L CB -0.379 41.142 42.059 -0.897 0.000 0.906 126 L HN -0.030 nan 8.230 nan 0.000 0.436 127 A N 1.186 123.816 122.820 -0.318 0.000 1.969 127 A HA -0.212 4.109 4.320 0.001 0.000 0.218 127 A C 2.152 179.702 177.584 -0.057 0.000 1.169 127 A CA 1.769 53.724 52.037 -0.135 0.000 0.635 127 A CB -0.434 18.540 19.000 -0.044 0.000 0.810 127 A HN 0.529 nan 8.150 nan 0.000 0.445 128 K N -0.310 120.046 120.400 -0.073 0.000 2.551 128 K HA 0.038 4.358 4.320 0.001 0.000 0.192 128 K C 0.256 176.838 176.600 -0.031 0.000 1.027 128 K CA 0.585 56.849 56.287 -0.038 0.000 1.059 128 K CB -0.149 32.327 32.500 -0.039 0.000 0.831 128 K HN 0.657 nan 8.250 nan 0.000 0.508 129 Q N -1.031 118.740 119.800 -0.048 0.000 2.615 129 Q HA 0.343 4.683 4.340 0.001 0.000 0.298 129 Q C 0.022 175.998 176.000 -0.040 0.000 1.023 129 Q CA -0.739 55.045 55.803 -0.032 0.000 0.768 129 Q CB 1.443 30.155 28.738 -0.043 0.000 1.500 129 Q HN 0.055 nan 8.270 nan 0.000 0.441 130 T N -4.472 110.081 114.554 -0.002 0.000 3.041 130 T HA 0.245 4.596 4.350 0.001 0.000 0.276 130 T C 1.039 175.784 174.700 0.075 0.000 0.948 130 T CA -0.096 62.029 62.100 0.040 0.000 0.885 130 T CB 0.112 69.085 68.868 0.174 0.000 1.175 130 T HN 0.521 nan 8.240 nan 0.000 0.529 131 K N 1.533 121.960 120.400 0.045 0.000 2.002 131 K HA 0.100 4.420 4.320 0.001 0.000 0.209 131 K C 0.380 177.026 176.600 0.077 0.000 1.048 131 K CA 0.816 57.141 56.287 0.064 0.000 0.930 131 K CB -0.284 32.246 32.500 0.051 0.000 0.714 131 K HN 0.460 nan 8.250 nan 0.000 0.438 132 I N 3.103 123.698 120.570 0.043 0.000 2.396 132 I HA 0.020 4.191 4.170 0.001 0.000 0.289 132 I C 0.328 176.468 176.117 0.038 0.000 1.056 132 I CA -0.248 61.086 61.300 0.057 0.000 1.365 132 I CB 1.056 39.038 38.000 -0.031 0.000 1.407 132 I HN 0.079 nan 8.210 nan 0.000 0.509 133 E N 6.386 126.666 120.200 0.133 0.000 2.373 133 E HA 0.316 4.667 4.350 0.001 0.000 0.263 133 E C -1.219 175.347 176.600 -0.056 0.000 1.073 133 E CA -0.169 56.330 56.400 0.165 0.000 0.894 133 E CB 1.581 31.521 29.700 0.400 0.000 1.008 133 E HN 0.506 nan 8.360 nan 0.000 0.420 134 Y N -2.087 118.127 120.300 -0.143 0.000 2.581 134 Y HA 0.707 5.258 4.550 0.001 0.000 0.337 134 Y C -0.173 175.629 175.900 -0.163 0.000 1.108 134 Y CA -0.891 56.904 58.100 -0.508 0.000 1.033 134 Y CB 1.369 39.540 38.460 -0.482 0.000 1.318 134 Y HN 0.586 nan 8.280 nan 0.000 0.459 135 G N 0.193 108.934 108.800 -0.099 0.000 2.578 135 G HA2 0.827 4.787 3.960 0.001 0.000 0.302 135 G HA3 0.827 4.787 3.960 0.001 0.000 0.302 135 G C -1.904 173.076 174.900 0.133 0.000 1.243 135 G CA -0.393 44.774 45.100 0.112 0.000 0.843 135 G HN 1.460 nan 8.290 nan 0.000 0.486 136 A N -1.544 121.387 122.820 0.185 0.000 2.588 136 A HA 0.758 5.079 4.320 0.001 0.000 0.290 136 A C -0.912 176.779 177.584 0.179 0.000 1.136 136 A CA -0.420 51.723 52.037 0.177 0.000 0.681 136 A CB 1.038 20.147 19.000 0.182 0.000 1.282 136 A HN 1.526 nan 8.150 nan 0.000 0.421 137 V N 1.872 121.875 119.914 0.149 0.000 2.529 137 V HA 0.135 4.256 4.120 0.001 0.000 0.292 137 V C 1.129 177.299 176.094 0.127 0.000 1.028 137 V CA 0.202 62.574 62.300 0.121 0.000 1.074 137 V CB 0.394 32.269 31.823 0.087 0.000 0.958 137 V HN 0.833 nan 8.190 nan 0.000 0.481 138 R N 4.515 125.087 120.500 0.120 0.000 2.522 138 R HA 0.016 4.357 4.340 0.001 0.000 0.284 138 R C 0.478 176.845 176.300 0.111 0.000 1.032 138 R CA 0.304 56.480 56.100 0.127 0.000 1.049 138 R CB -0.033 30.326 30.300 0.099 0.000 0.956 138 R HN 0.895 nan 8.270 nan 0.000 0.422 139 D N 0.974 121.444 120.400 0.117 0.000 3.046 139 D HA -0.149 4.492 4.640 0.001 0.000 0.210 139 D C 0.252 176.602 176.300 0.083 0.000 1.124 139 D CA 1.667 55.720 54.000 0.087 0.000 0.986 139 D CB -1.296 39.547 40.800 0.072 0.000 1.118 139 D HN 0.769 nan 8.370 nan 0.000 0.416 140 G N -0.648 108.201 108.800 0.082 0.000 2.616 140 G HA2 0.346 4.306 3.960 0.001 0.000 0.268 140 G HA3 0.346 4.306 3.960 0.001 0.000 0.268 140 G C 1.165 176.101 174.900 0.060 0.000 1.213 140 G CA 0.383 45.511 45.100 0.048 0.000 0.926 140 G HN 0.065 nan 8.290 nan 0.000 0.523 141 S N -0.639 115.083 115.700 0.036 0.000 2.399 141 S HA -0.131 4.340 4.470 0.001 0.000 0.231 141 S C 2.579 177.228 174.600 0.081 0.000 1.022 141 S CA 1.751 59.984 58.200 0.055 0.000 0.983 141 S CB -0.226 62.991 63.200 0.028 0.000 0.803 141 S HN 0.654 nan 8.310 nan 0.000 0.480 142 T N 2.152 116.761 114.554 0.092 0.000 2.737 142 T HA -0.007 4.343 4.350 0.001 0.000 0.265 142 T C 1.771 176.677 174.700 0.344 0.000 1.038 142 T CA 1.061 63.270 62.100 0.183 0.000 1.144 142 T CB -0.264 68.708 68.868 0.174 0.000 0.866 142 T HN 0.320 nan 8.240 nan 0.000 0.434 143 M N 0.985 120.738 119.600 0.255 0.000 2.117 143 M HA -0.156 4.325 4.480 0.001 0.000 0.262 143 M C 2.169 178.503 176.300 0.056 0.000 1.065 143 M CA 1.608 57.061 55.300 0.255 0.000 1.114 143 M CB -0.549 32.177 32.600 0.211 0.000 1.361 143 M HN 0.202 nan 8.290 nan 0.000 0.408 144 T N 0.530 115.093 114.554 0.015 0.000 2.833 144 T HA -0.171 4.179 4.350 0.001 0.000 0.269 144 T C 1.293 175.920 174.700 -0.122 0.000 1.054 144 T CA 1.486 63.529 62.100 -0.095 0.000 1.135 144 T CB -0.555 68.303 68.868 -0.017 0.000 0.869 144 T HN 0.494 nan 8.240 nan 0.000 0.466 145 F N 1.306 121.159 119.950 -0.162 0.000 2.095 145 F HA -0.105 4.423 4.527 0.001 0.000 0.298 145 F C 1.670 177.249 175.800 -0.369 0.000 1.104 145 F CA 1.244 59.074 58.000 -0.282 0.000 1.232 145 F CB -0.544 38.229 39.000 -0.377 0.000 0.987 145 F HN 0.106 nan 8.300 nan 0.000 0.475 146 F N 0.819 120.643 119.950 -0.211 0.000 2.186 146 F HA -0.088 4.439 4.527 0.001 0.000 0.299 146 F C 2.528 177.982 175.800 -0.577 0.000 1.090 146 F CA 1.772 59.622 58.000 -0.250 0.000 1.307 146 F CB -0.780 38.311 39.000 0.151 0.000 1.019 146 F HN -0.077 nan 8.300 nan 0.000 0.489 147 K N 0.243 120.111 120.400 -0.887 0.000 2.147 147 K HA -0.158 4.162 4.320 0.001 0.000 0.205 147 K C 1.642 177.814 176.600 -0.714 0.000 1.049 147 K CA 1.195 56.563 56.287 -1.533 0.000 0.936 147 K CB 0.116 31.842 32.500 -1.290 0.000 0.722 147 K HN -0.028 nan 8.250 nan 0.000 0.446 148 K N 0.372 120.469 120.400 -0.505 0.000 2.361 148 K HA 0.095 4.415 4.320 0.001 0.000 0.194 148 K C 0.541 176.939 176.600 -0.336 0.000 1.032 148 K CA 0.065 56.145 56.287 -0.345 0.000 1.048 148 K CB 0.579 32.911 32.500 -0.280 0.000 0.842 148 K HN -0.010 nan 8.250 nan 0.000 0.526 149 S N 1.454 116.886 115.700 -0.447 0.000 2.562 149 S HA 0.062 4.533 4.470 0.001 0.000 0.281 149 S C 0.860 175.364 174.600 -0.161 0.000 1.333 149 S CA 0.006 57.972 58.200 -0.391 0.000 1.052 149 S CB 0.479 63.365 63.200 -0.524 0.000 0.884 149 S HN 0.007 nan 8.310 nan 0.000 0.506 150 K N 3.050 123.378 120.400 -0.119 0.000 2.358 150 K HA 0.243 4.564 4.320 0.001 0.000 0.200 150 K C -0.113 176.459 176.600 -0.045 0.000 1.030 150 K CA -0.139 56.112 56.287 -0.060 0.000 1.097 150 K CB 0.138 32.601 32.500 -0.061 0.000 0.862 150 K HN 0.524 nan 8.250 nan 0.000 0.534 151 I N 2.523 123.064 120.570 -0.047 0.000 2.556 151 I HA -0.076 4.094 4.170 0.001 0.000 0.284 151 I C 1.994 178.046 176.117 -0.109 0.000 1.114 151 I CA 0.417 61.661 61.300 -0.095 0.000 1.418 151 I CB 0.857 38.765 38.000 -0.153 0.000 1.394 151 I HN 0.077 nan 8.210 nan 0.000 0.552 152 S N 4.117 119.750 115.700 -0.111 0.000 2.370 152 S HA -0.201 4.269 4.470 0.001 0.000 0.226 152 S C 1.685 176.253 174.600 -0.054 0.000 1.033 152 S CA 1.812 59.977 58.200 -0.058 0.000 1.011 152 S CB -0.556 62.614 63.200 -0.051 0.000 0.852 152 S HN 0.735 nan 8.310 nan 0.000 0.457 153 T N 1.209 115.660 114.554 -0.171 0.000 2.720 153 T HA -0.080 4.270 4.350 0.001 0.000 0.268 153 T C 1.459 176.201 174.700 0.070 0.000 1.037 153 T CA 1.874 63.888 62.100 -0.144 0.000 1.144 153 T CB -0.545 68.125 68.868 -0.330 0.000 0.864 153 T HN 0.581 nan 8.240 nan 0.000 0.444 154 Y N 1.406 121.808 120.300 0.169 0.000 2.337 154 Y HA 0.136 4.686 4.550 0.001 0.000 0.293 154 Y C 2.365 178.459 175.900 0.324 0.000 1.123 154 Y CA -0.342 57.942 58.100 0.307 0.000 1.201 154 Y CB -0.783 37.734 38.460 0.095 0.000 1.011 154 Y HN 0.362 nan 8.280 nan 0.000 0.545 155 E N 0.574 120.954 120.200 0.299 0.000 2.058 155 E HA -0.258 4.092 4.350 0.001 0.000 0.194 155 E C 2.099 178.878 176.600 0.298 0.000 0.997 155 E CA 1.523 58.089 56.400 0.277 0.000 0.801 155 E CB -0.135 29.655 29.700 0.151 0.000 0.746 155 E HN 0.347 nan 8.360 nan 0.000 0.450 156 K N 0.599 121.135 120.400 0.227 0.000 2.063 156 K HA -0.165 4.156 4.320 0.001 0.000 0.208 156 K C 2.121 178.894 176.600 0.289 0.000 1.048 156 K CA 1.468 57.876 56.287 0.202 0.000 0.928 156 K CB 0.006 32.588 32.500 0.136 0.000 0.713 156 K HN 0.064 nan 8.250 nan 0.000 0.442 157 M N -0.654 119.170 119.600 0.375 0.000 2.132 157 M HA -0.177 4.303 4.480 0.001 0.000 0.263 157 M C 2.076 178.640 176.300 0.440 0.000 1.065 157 M CA 1.431 57.007 55.300 0.460 0.000 1.122 157 M CB -0.417 32.431 32.600 0.413 0.000 1.365 157 M HN 0.428 nan 8.290 nan 0.000 0.411 158 W N 1.220 122.688 121.300 0.279 0.000 2.381 158 W HA -0.187 4.473 4.660 0.000 0.000 0.301 158 W C 2.207 178.805 176.519 0.133 0.000 1.205 158 W CA 1.483 58.948 57.345 0.201 0.000 1.285 158 W CB -0.113 29.476 29.460 0.214 0.000 1.133 158 W HN 0.222 nan 8.180 nan 0.000 0.521 159 A N 0.497 123.325 122.820 0.014 0.000 1.917 159 A HA -0.285 4.035 4.320 0.001 0.000 0.219 159 A C 1.853 179.326 177.584 -0.185 0.000 1.182 159 A CA 1.844 53.797 52.037 -0.141 0.000 0.633 159 A CB -1.558 17.453 19.000 0.019 0.000 0.819 159 A HN 0.489 nan 8.150 nan 0.000 0.448 160 F N -0.127 119.721 119.950 -0.171 0.000 2.113 160 F HA -0.106 4.421 4.527 0.001 0.000 0.297 160 F C 2.351 177.932 175.800 -0.364 0.000 1.103 160 F CA 1.977 59.834 58.000 -0.239 0.000 1.248 160 F CB -0.225 38.643 39.000 -0.220 0.000 0.999 160 F HN 0.133 nan 8.300 nan 0.000 0.475 161 M N -0.013 119.485 119.600 -0.171 0.000 2.149 161 M HA -0.197 4.284 4.480 0.001 0.000 0.261 161 M C 2.123 178.122 176.300 -0.501 0.000 1.064 161 M CA 2.032 57.169 55.300 -0.271 0.000 1.102 161 M CB -0.493 32.060 32.600 -0.078 0.000 1.369 161 M HN 0.362 nan 8.290 nan 0.000 0.408 162 S N -0.834 114.393 115.700 -0.787 0.000 2.548 162 S HA 0.060 4.531 4.470 0.001 0.000 0.215 162 S C 0.977 175.280 174.600 -0.495 0.000 0.976 162 S CA -0.115 57.603 58.200 -0.803 0.000 0.908 162 S CB -0.551 61.818 63.200 -1.386 0.000 0.781 162 S HN 0.451 nan 8.310 nan 0.000 0.519 163 S N 1.635 117.044 115.700 -0.484 0.000 2.576 163 S HA 0.360 4.831 4.470 0.001 0.000 0.272 163 S C 0.303 174.705 174.600 -0.329 0.000 1.352 163 S CA -0.571 57.400 58.200 -0.381 0.000 1.021 163 S CB -0.086 62.863 63.200 -0.418 0.000 0.887 163 S HN 0.522 nan 8.310 nan 0.000 0.542 164 R N 1.256 121.613 120.500 -0.240 0.000 3.336 164 R HA -0.183 4.158 4.340 0.001 0.000 0.260 164 R C -0.176 176.028 176.300 -0.160 0.000 1.032 164 R CA 0.755 56.742 56.100 -0.190 0.000 0.693 164 R CB -2.775 27.396 30.300 -0.214 0.000 1.134 164 R HN 0.895 nan 8.270 nan 0.000 0.433 165 Q N -0.866 118.849 119.800 -0.143 0.000 2.457 165 Q HA -0.341 3.999 4.340 0.001 0.000 0.283 165 Q C -0.417 175.517 176.000 -0.111 0.000 1.234 165 Q CA 1.308 57.046 55.803 -0.108 0.000 0.877 165 Q CB -1.207 27.486 28.738 -0.076 0.000 1.250 165 Q HN 0.734 nan 8.270 nan 0.000 0.481 166 Q N -2.184 117.519 119.800 -0.162 0.000 2.494 166 Q HA -0.278 4.062 4.340 0.001 0.000 0.272 166 Q C 1.108 177.040 176.000 -0.113 0.000 1.145 166 Q CA 0.703 56.416 55.803 -0.150 0.000 0.943 166 Q CB -1.839 26.855 28.738 -0.074 0.000 1.338 166 Q HN 0.809 nan 8.270 nan 0.000 0.492 167 S N -1.368 114.247 115.700 -0.141 0.000 2.419 167 S HA -0.083 4.388 4.470 0.001 0.000 0.235 167 S C 1.792 176.349 174.600 -0.073 0.000 1.019 167 S CA 0.867 59.003 58.200 -0.106 0.000 0.982 167 S CB 0.011 63.140 63.200 -0.119 0.000 0.789 167 S HN 0.582 nan 8.310 nan 0.000 0.490 168 A N 0.883 123.651 122.820 -0.088 0.000 2.169 168 A HA 0.443 4.764 4.320 0.001 0.000 0.212 168 A C 0.993 178.670 177.584 0.156 0.000 1.153 168 A CA -0.020 52.056 52.037 0.066 0.000 0.756 168 A CB -0.379 18.628 19.000 0.011 0.000 0.813 168 A HN 0.553 nan 8.150 nan 0.000 0.471 169 L N 0.153 121.415 121.223 0.065 0.000 2.439 169 L HA 0.501 4.841 4.340 0.001 0.000 0.259 169 L C 0.116 177.032 176.870 0.077 0.000 1.129 169 L CA -0.777 54.129 54.840 0.110 0.000 0.803 169 L CB 1.336 43.450 42.059 0.093 0.000 1.161 169 L HN 0.198 nan 8.230 nan 0.000 0.462 170 V N -1.486 118.485 119.914 0.095 0.000 3.074 170 V HA 0.414 4.535 4.120 0.001 0.000 0.314 170 V C 0.341 176.472 176.094 0.061 0.000 1.117 170 V CA -0.907 61.423 62.300 0.049 0.000 1.014 170 V CB 1.896 33.747 31.823 0.046 0.000 1.057 170 V HN 0.661 nan 8.190 nan 0.000 0.438 171 K N 1.119 121.546 120.400 0.044 0.000 2.167 171 K HA 0.122 4.442 4.320 0.001 0.000 0.203 171 K C 0.188 176.828 176.600 0.067 0.000 1.052 171 K CA 1.640 57.959 56.287 0.053 0.000 0.956 171 K CB -0.027 32.496 32.500 0.040 0.000 0.735 171 K HN 1.001 nan 8.250 nan 0.000 0.451 172 N N -3.069 115.671 118.700 0.066 0.000 2.927 172 N HA 0.125 4.866 4.740 0.001 0.000 0.248 172 N C -0.146 175.411 175.510 0.079 0.000 1.443 172 N CA -0.655 52.441 53.050 0.076 0.000 0.870 172 N CB 1.217 39.748 38.487 0.072 0.000 1.444 172 N HN -0.367 nan 8.380 nan 0.000 0.519 173 S N -0.594 115.157 115.700 0.085 0.000 2.368 173 S HA -0.125 4.346 4.470 0.001 0.000 0.225 173 S C 0.689 175.345 174.600 0.093 0.000 1.030 173 S CA 1.243 59.500 58.200 0.096 0.000 0.999 173 S CB -0.498 62.760 63.200 0.095 0.000 0.844 173 S HN 0.611 nan 8.310 nan 0.000 0.459 174 D N 1.110 121.558 120.400 0.079 0.000 2.123 174 D HA -0.125 4.516 4.640 0.001 0.000 0.196 174 D C 1.955 178.289 176.300 0.057 0.000 0.992 174 D CA 0.954 54.997 54.000 0.071 0.000 0.833 174 D CB -0.356 40.481 40.800 0.062 0.000 0.954 174 D HN 0.546 nan 8.370 nan 0.000 0.455 175 E N 0.198 120.425 120.200 0.045 0.000 2.085 175 E HA -0.151 4.200 4.350 0.001 0.000 0.194 175 E C 2.134 178.740 176.600 0.011 0.000 0.994 175 E CA 1.381 57.792 56.400 0.018 0.000 0.801 175 E CB -0.273 29.433 29.700 0.009 0.000 0.743 175 E HN 0.261 nan 8.360 nan 0.000 0.453 176 G N 1.153 109.988 108.800 0.058 0.000 2.418 176 G HA2 -0.244 3.716 3.960 0.001 0.000 0.217 176 G HA3 -0.244 3.716 3.960 0.001 0.000 0.217 176 G C 1.590 176.579 174.900 0.148 0.000 1.158 176 G CA 1.003 46.175 45.100 0.121 0.000 0.771 176 G HN 0.268 nan 8.290 nan 0.000 0.545 177 I N 0.279 120.924 120.570 0.125 0.000 2.226 177 I HA -0.189 3.981 4.170 0.001 0.000 0.245 177 I C 2.965 179.136 176.117 0.090 0.000 1.100 177 I CA 0.970 62.342 61.300 0.120 0.000 1.374 177 I CB -0.160 37.902 38.000 0.104 0.000 1.057 177 I HN 0.103 nan 8.210 nan 0.000 0.413 178 Q N 0.329 120.163 119.800 0.056 0.000 2.124 178 Q HA -0.201 4.139 4.340 0.001 0.000 0.202 178 Q C 2.250 178.262 176.000 0.020 0.000 0.977 178 Q CA 1.372 57.195 55.803 0.032 0.000 0.850 178 Q CB -0.462 28.285 28.738 0.016 0.000 0.901 178 Q HN 0.488 nan 8.270 nan 0.000 0.429 179 R N 0.119 120.610 120.500 -0.015 0.000 2.092 179 R HA -0.062 4.279 4.340 0.001 0.000 0.231 179 R C 2.165 178.524 176.300 0.099 0.000 1.119 179 R CA 0.813 56.860 56.100 -0.088 0.000 0.970 179 R CB 0.102 30.146 30.300 -0.426 0.000 0.864 179 R HN 0.050 nan 8.270 nan 0.000 0.440 180 V N 1.253 121.309 119.914 0.236 0.000 2.343 180 V HA -0.235 3.886 4.120 0.001 0.000 0.247 180 V C 2.251 178.433 176.094 0.147 0.000 1.051 180 V CA 1.571 64.048 62.300 0.296 0.000 1.036 180 V CB -0.341 31.652 31.823 0.283 0.000 0.654 180 V HN 0.340 nan 8.190 nan 0.000 0.451 181 L N -0.029 121.251 121.223 0.095 0.000 2.141 181 L HA -0.131 4.210 4.340 0.001 0.000 0.209 181 L C 2.561 179.453 176.870 0.037 0.000 1.094 181 L CA 2.030 56.899 54.840 0.049 0.000 0.763 181 L CB -0.544 41.538 42.059 0.038 0.000 0.908 181 L HN 0.496 nan 8.230 nan 0.000 0.437 182 T N -2.909 111.671 114.554 0.043 0.000 3.000 182 T HA 0.053 4.404 4.350 0.001 0.000 0.248 182 T C 0.890 175.616 174.700 0.043 0.000 1.034 182 T CA 0.596 62.714 62.100 0.031 0.000 1.060 182 T CB 0.040 68.917 68.868 0.016 0.000 0.983 182 T HN 0.402 nan 8.240 nan 0.000 0.482 183 T N -1.035 113.563 114.554 0.074 0.000 2.762 183 T HA 0.520 4.871 4.350 0.001 0.000 0.272 183 T C -1.095 173.703 174.700 0.162 0.000 0.982 183 T CA -0.675 61.484 62.100 0.098 0.000 1.013 183 T CB 1.279 70.197 68.868 0.083 0.000 1.309 183 T HN -0.085 nan 8.240 nan 0.000 0.572 184 D N 0.577 121.092 120.400 0.192 0.000 2.500 184 D HA 0.351 4.992 4.640 0.001 0.000 0.219 184 D C -1.647 174.874 176.300 0.368 0.000 1.137 184 D CA -0.187 53.968 54.000 0.259 0.000 0.946 184 D CB -0.681 40.238 40.800 0.197 0.000 1.022 184 D HN 0.525 nan 8.370 nan 0.000 0.518 185 Y N 1.513 121.981 120.300 0.280 0.000 2.479 185 Y HA 0.581 5.132 4.550 0.001 0.000 0.338 185 Y C -1.549 174.535 175.900 0.307 0.000 1.055 185 Y CA -1.026 57.210 58.100 0.226 0.000 1.023 185 Y CB 1.652 40.203 38.460 0.152 0.000 1.287 185 Y HN 0.271 nan 8.280 nan 0.000 0.447 186 A N 5.455 128.020 122.820 -0.425 0.000 2.342 186 A HA 0.696 5.017 4.320 0.001 0.000 0.323 186 A C -2.196 175.082 177.584 -0.511 0.000 1.125 186 A CA -0.674 51.182 52.037 -0.301 0.000 0.785 186 A CB 1.212 19.908 19.000 -0.506 0.000 1.221 186 A HN 0.719 nan 8.150 nan 0.000 0.463 187 L N 3.162 124.316 121.223 -0.115 0.000 2.296 187 L HA 0.485 4.825 4.340 0.001 0.000 0.286 187 L C -0.935 175.949 176.870 0.023 0.000 1.023 187 L CA -0.503 54.348 54.840 0.018 0.000 0.812 187 L CB 1.134 43.324 42.059 0.218 0.000 1.223 187 L HN 0.559 nan 8.230 nan 0.000 0.421 188 L N 6.586 127.825 121.223 0.026 0.000 2.281 188 L HA 0.446 4.786 4.340 0.001 0.000 0.285 188 L C -0.151 176.781 176.870 0.104 0.000 1.074 188 L CA 0.326 55.202 54.840 0.059 0.000 0.817 188 L CB 0.800 42.892 42.059 0.056 0.000 1.168 188 L HN 0.837 nan 8.230 nan 0.000 0.434 189 M N 2.669 122.322 119.600 0.089 0.000 2.465 189 M HA 0.346 4.826 4.480 0.001 0.000 0.284 189 M C -0.875 175.465 176.300 0.066 0.000 1.212 189 M CA -0.634 54.721 55.300 0.092 0.000 0.910 189 M CB 2.704 35.371 32.600 0.111 0.000 1.725 189 M HN 0.505 nan 8.290 nan 0.000 0.477 190 E N 1.215 121.457 120.200 0.069 0.000 2.384 190 E HA 0.057 4.408 4.350 0.001 0.000 0.266 190 E C 0.836 177.484 176.600 0.080 0.000 1.012 190 E CA 0.337 56.764 56.400 0.045 0.000 0.901 190 E CB 0.917 30.669 29.700 0.087 0.000 0.967 190 E HN 0.758 nan 8.360 nan 0.000 0.435 191 S N 1.584 117.297 115.700 0.022 0.000 2.399 191 S HA -0.212 4.258 4.470 0.001 0.000 0.231 191 S C 1.900 176.577 174.600 0.129 0.000 1.022 191 S CA 1.659 59.888 58.200 0.049 0.000 0.983 191 S CB -0.574 62.618 63.200 -0.013 0.000 0.803 191 S HN 0.690 nan 8.310 nan 0.000 0.480 192 T N -0.174 114.475 114.554 0.158 0.000 2.867 192 T HA 0.005 4.356 4.350 0.001 0.000 0.268 192 T C 1.967 177.010 174.700 0.572 0.000 1.057 192 T CA 1.410 63.706 62.100 0.328 0.000 1.136 192 T CB -0.816 68.232 68.868 0.300 0.000 0.874 192 T HN 0.399 nan 8.240 nan 0.000 0.466 193 S N 1.372 117.325 115.700 0.421 0.000 2.387 193 S HA 0.151 4.622 4.470 0.001 0.000 0.226 193 S C 1.979 176.764 174.600 0.307 0.000 1.026 193 S CA 0.773 59.187 58.200 0.356 0.000 0.972 193 S CB -0.452 62.904 63.200 0.260 0.000 0.814 193 S HN 0.486 nan 8.310 nan 0.000 0.477 194 I N 1.704 122.419 120.570 0.241 0.000 2.208 194 I HA -0.235 3.936 4.170 0.001 0.000 0.245 194 I C 2.437 178.682 176.117 0.213 0.000 1.097 194 I CA 1.329 62.744 61.300 0.191 0.000 1.363 194 I CB -0.480 37.602 38.000 0.138 0.000 1.051 194 I HN 0.337 nan 8.210 nan 0.000 0.413 195 E N 0.096 120.465 120.200 0.282 0.000 2.058 195 E HA -0.288 4.063 4.350 0.001 0.000 0.194 195 E C 2.114 178.923 176.600 0.348 0.000 0.997 195 E CA 1.663 58.251 56.400 0.314 0.000 0.801 195 E CB -0.327 29.596 29.700 0.373 0.000 0.746 195 E HN 0.473 nan 8.360 nan 0.000 0.450 196 Y N 1.176 121.630 120.300 0.256 0.000 2.128 196 Y HA -0.275 4.275 4.550 0.001 0.000 0.284 196 Y C 2.149 178.032 175.900 -0.027 0.000 1.154 196 Y CA 1.325 59.371 58.100 -0.091 0.000 1.149 196 Y CB -0.275 37.938 38.460 -0.412 0.000 0.976 196 Y HN -0.161 nan 8.280 nan 0.000 0.505 197 V N -0.164 119.800 119.914 0.083 0.000 2.307 197 V HA -0.305 3.816 4.120 0.001 0.000 0.245 197 V C 2.512 178.588 176.094 -0.030 0.000 1.045 197 V CA 2.477 64.786 62.300 0.016 0.000 1.024 197 V CB -1.305 30.587 31.823 0.116 0.000 0.651 197 V HN 0.693 nan 8.190 nan 0.000 0.449 198 T N -2.880 111.688 114.554 0.024 0.000 2.995 198 T HA -0.170 4.181 4.350 0.001 0.000 0.269 198 T C 1.744 176.436 174.700 -0.012 0.000 1.091 198 T CA 0.736 62.847 62.100 0.018 0.000 1.128 198 T CB -0.236 68.662 68.868 0.051 0.000 0.891 198 T HN 0.351 nan 8.240 nan 0.000 0.492 199 Q N 0.995 120.771 119.800 -0.039 0.000 2.291 199 Q HA 0.063 4.404 4.340 0.001 0.000 0.206 199 Q C 1.995 177.929 176.000 -0.110 0.000 0.976 199 Q CA 1.090 56.855 55.803 -0.064 0.000 0.875 199 Q CB -0.068 28.621 28.738 -0.081 0.000 0.927 199 Q HN 0.642 nan 8.270 nan 0.000 0.450 200 R N -0.677 119.734 120.500 -0.148 0.000 2.419 200 R HA 0.196 4.536 4.340 0.001 0.000 0.235 200 R C 0.024 176.280 176.300 -0.075 0.000 0.899 200 R CA -0.017 55.998 56.100 -0.142 0.000 1.048 200 R CB 0.801 30.959 30.300 -0.235 0.000 1.182 200 R HN 0.036 nan 8.270 nan 0.000 0.544 201 N N 0.299 118.969 118.700 -0.050 0.000 2.617 201 N HA 0.112 4.853 4.740 0.001 0.000 0.263 201 N C -0.374 175.127 175.510 -0.015 0.000 1.074 201 N CA -0.215 52.821 53.050 -0.022 0.000 0.841 201 N CB 1.798 40.281 38.487 -0.005 0.000 1.221 201 N HN 0.052 nan 8.380 nan 0.000 0.529 202 c N 0.546 119.137 118.600 -0.016 0.000 2.491 202 c HA 0.044 4.614 4.570 0.001 0.000 0.277 202 c C 1.757 175.841 174.090 -0.010 0.000 1.455 202 c CA 0.105 56.427 56.329 -0.012 0.000 1.758 202 c CB -0.997 41.506 42.510 -0.012 0.000 1.745 202 c HN 0.608 nan 8.230 nan 0.000 0.558 203 N N 0.488 119.181 118.700 -0.013 0.000 2.280 203 N HA 0.237 4.978 4.740 0.001 0.000 0.192 203 N C 0.073 175.567 175.510 -0.027 0.000 1.109 203 N CA 0.389 53.426 53.050 -0.022 0.000 0.855 203 N CB 0.218 38.690 38.487 -0.026 0.000 0.974 203 N HN 0.503 nan 8.380 nan 0.000 0.482 204 L N -0.681 120.537 121.223 -0.008 0.000 2.334 204 L HA 0.546 4.886 4.340 0.001 0.000 0.270 204 L C 0.415 177.298 176.870 0.022 0.000 1.018 204 L CA -0.422 54.422 54.840 0.006 0.000 0.811 204 L CB 2.023 44.100 42.059 0.031 0.000 1.271 204 L HN -0.178 nan 8.230 nan 0.000 0.443 205 T N -0.108 114.472 114.554 0.043 0.000 2.821 205 T HA 0.182 4.533 4.350 0.001 0.000 0.306 205 T C -1.331 173.415 174.700 0.077 0.000 1.313 205 T CA -0.532 61.599 62.100 0.052 0.000 1.012 205 T CB 1.977 70.868 68.868 0.040 0.000 1.298 205 T HN 0.636 nan 8.240 nan 0.000 0.502 206 Q N 2.631 122.472 119.800 0.069 0.000 2.314 206 Q HA 0.448 4.788 4.340 0.001 0.000 0.258 206 Q C -0.742 175.295 176.000 0.062 0.000 0.954 206 Q CA -0.511 55.332 55.803 0.067 0.000 0.890 206 Q CB 0.456 29.228 28.738 0.056 0.000 1.210 206 Q HN 0.508 nan 8.270 nan 0.000 0.410 207 I N 3.988 124.594 120.570 0.060 0.000 2.354 207 I HA 0.439 4.609 4.170 0.001 0.000 0.292 207 I C 0.878 177.007 176.117 0.019 0.000 0.989 207 I CA 0.457 61.785 61.300 0.047 0.000 1.188 207 I CB 0.226 38.256 38.000 0.050 0.000 1.342 207 I HN 0.977 nan 8.210 nan 0.000 0.457 208 G N 4.863 113.673 108.800 0.016 0.000 2.698 208 G HA2 -0.073 3.888 3.960 0.001 0.000 0.233 208 G HA3 -0.073 3.888 3.960 0.001 0.000 0.233 208 G C 0.132 175.035 174.900 0.005 0.000 1.352 208 G CA -0.265 44.840 45.100 0.008 0.000 0.879 208 G HN 0.990 nan 8.290 nan 0.000 0.567 209 G N -1.643 107.157 108.800 -0.000 0.000 2.695 209 G HA2 0.656 4.617 3.960 0.001 0.000 0.213 209 G HA3 0.656 4.617 3.960 0.001 0.000 0.213 209 G C -0.496 174.388 174.900 -0.026 0.000 1.406 209 G CA -0.524 44.569 45.100 -0.011 0.000 1.049 209 G HN 0.915 nan 8.290 nan 0.000 0.573 210 L N 0.309 121.504 121.223 -0.045 0.000 2.305 210 L HA 0.371 4.712 4.340 0.001 0.000 0.281 210 L C 1.554 178.367 176.870 -0.095 0.000 1.085 210 L CA 0.036 54.826 54.840 -0.084 0.000 0.813 210 L CB 1.437 43.437 42.059 -0.099 0.000 1.157 210 L HN 0.429 nan 8.230 nan 0.000 0.436 211 I N 1.277 121.755 120.570 -0.154 0.000 2.353 211 I HA -0.117 4.053 4.170 0.001 0.000 0.248 211 I C 0.365 176.344 176.117 -0.230 0.000 1.119 211 I CA 0.890 62.079 61.300 -0.184 0.000 1.417 211 I CB 0.043 37.833 38.000 -0.350 0.000 1.078 211 I HN 0.778 nan 8.210 nan 0.000 0.421 212 D N -1.472 118.737 120.400 -0.320 0.000 2.798 212 D HA 0.312 4.952 4.640 0.001 0.000 0.308 212 D C -0.798 175.358 176.300 -0.240 0.000 1.187 212 D CA -0.607 53.206 54.000 -0.311 0.000 1.033 212 D CB 1.580 42.046 40.800 -0.557 0.000 1.445 212 D HN -0.194 nan 8.370 nan 0.000 0.550 213 S N -1.202 114.373 115.700 -0.209 0.000 2.614 213 S HA 0.650 5.120 4.470 0.001 0.000 0.288 213 S C -1.233 173.248 174.600 -0.198 0.000 1.137 213 S CA -0.729 57.360 58.200 -0.185 0.000 0.992 213 S CB 0.352 63.471 63.200 -0.134 0.000 1.026 213 S HN 0.719 nan 8.310 nan 0.000 0.486 214 K N 2.132 122.391 120.400 -0.236 0.000 2.571 214 K HA 0.793 5.114 4.320 0.001 0.000 0.289 214 K C -0.427 175.977 176.600 -0.327 0.000 1.028 214 K CA -1.204 54.931 56.287 -0.254 0.000 0.895 214 K CB 0.933 33.281 32.500 -0.253 0.000 1.534 214 K HN 0.643 nan 8.250 nan 0.000 0.421 215 G N -0.087 108.502 108.800 -0.352 0.000 2.658 215 G HA2 0.585 4.545 3.960 0.001 0.000 0.292 215 G HA3 0.585 4.545 3.960 0.001 0.000 0.292 215 G C -1.844 172.776 174.900 -0.467 0.000 1.320 215 G CA -0.626 44.212 45.100 -0.436 0.000 0.933 215 G HN 0.315 nan 8.290 nan 0.000 0.476 216 Y N -0.353 119.649 120.300 -0.496 0.000 2.323 216 Y HA 0.675 5.225 4.550 0.001 0.000 0.331 216 Y C 0.871 176.331 175.900 -0.733 0.000 1.092 216 Y CA -0.989 56.739 58.100 -0.621 0.000 1.150 216 Y CB 1.951 39.895 38.460 -0.861 0.000 1.200 216 Y HN 0.704 nan 8.280 nan 0.000 0.472 217 G N 0.910 109.665 108.800 -0.075 0.000 2.658 217 G HA2 0.540 4.501 3.960 0.001 0.000 0.292 217 G HA3 0.540 4.501 3.960 0.001 0.000 0.292 217 G C -1.614 173.627 174.900 0.569 0.000 1.320 217 G CA -0.891 44.351 45.100 0.236 0.000 0.933 217 G HN 0.404 nan 8.290 nan 0.000 0.476 218 V N 0.641 120.868 119.914 0.521 0.000 2.508 218 V HA 0.491 4.612 4.120 0.001 0.000 0.281 218 V C 1.228 177.400 176.094 0.130 0.000 1.041 218 V CA 0.245 62.724 62.300 0.299 0.000 1.016 218 V CB 0.923 32.849 31.823 0.172 0.000 0.984 218 V HN 0.896 nan 8.190 nan 0.000 0.478 219 G N 3.565 112.328 108.800 -0.063 0.000 2.420 219 G HA2 0.637 4.598 3.960 0.001 0.000 0.284 219 G HA3 0.637 4.598 3.960 0.001 0.000 0.284 219 G C -0.101 174.626 174.900 -0.288 0.000 1.177 219 G CA 0.119 44.981 45.100 -0.397 0.000 0.841 219 G HN 0.879 nan 8.290 nan 0.000 0.527 220 T N -0.511 113.850 114.554 -0.322 0.000 2.864 220 T HA 0.704 5.054 4.350 0.001 0.000 0.299 220 T C -3.186 171.342 174.700 -0.286 0.000 1.166 220 T CA -1.789 60.166 62.100 -0.242 0.000 1.007 220 T CB 2.301 71.091 68.868 -0.129 0.000 1.219 220 T HN 0.264 nan 8.240 nan 0.000 0.506 221 P HA 0.229 nan 4.420 nan 0.000 0.269 221 P C 0.173 177.355 177.300 -0.197 0.000 1.215 221 P CA -0.645 62.245 63.100 -0.351 0.000 0.780 221 P CB 0.247 31.547 31.700 -0.668 0.000 0.898 222 I N 1.690 122.168 120.570 -0.152 0.000 2.826 222 I HA -0.071 4.099 4.170 0.001 0.000 0.295 222 I C 1.735 177.840 176.117 -0.020 0.000 1.213 222 I CA 1.715 62.968 61.300 -0.077 0.000 1.436 222 I CB -0.948 37.019 38.000 -0.056 0.000 1.348 222 I HN 0.809 nan 8.210 nan 0.000 0.570 223 G N 4.440 113.230 108.800 -0.017 0.000 2.176 223 G HA2 -0.263 3.697 3.960 0.001 0.000 0.253 223 G HA3 -0.263 3.697 3.960 0.001 0.000 0.253 223 G C 0.522 175.425 174.900 0.006 0.000 0.979 223 G CA 0.402 45.504 45.100 0.002 0.000 0.641 223 G HN 0.727 nan 8.290 nan 0.000 0.530 224 S N 1.418 117.119 115.700 0.002 0.000 2.549 224 S HA 0.448 4.918 4.470 0.001 0.000 0.286 224 S C 0.084 174.680 174.600 -0.007 0.000 1.314 224 S CA -0.110 58.104 58.200 0.023 0.000 1.062 224 S CB 1.177 64.398 63.200 0.035 0.000 0.865 224 S HN 0.221 nan 8.310 nan 0.000 0.498 225 P HA 0.022 nan 4.420 nan 0.000 0.236 225 P C 0.425 177.598 177.300 -0.212 0.000 1.177 225 P CA 0.734 63.737 63.100 -0.162 0.000 0.773 225 P CB -0.067 31.486 31.700 -0.246 0.000 0.878 226 Y N 0.206 120.479 120.300 -0.046 0.000 2.439 226 Y HA 0.005 4.555 4.550 0.001 0.000 0.292 226 Y C 2.865 178.745 175.900 -0.034 0.000 1.130 226 Y CA 0.639 58.705 58.100 -0.056 0.000 1.254 226 Y CB -0.576 37.807 38.460 -0.128 0.000 1.000 226 Y HN -0.149 nan 8.280 nan 0.000 0.554 227 R N 0.859 121.414 120.500 0.091 0.000 2.083 227 R HA -0.186 4.155 4.340 0.001 0.000 0.237 227 R C 1.136 177.477 176.300 0.068 0.000 1.137 227 R CA 2.164 58.305 56.100 0.068 0.000 0.951 227 R CB -0.443 29.878 30.300 0.035 0.000 0.851 227 R HN 0.274 nan 8.270 nan 0.000 0.434 228 D N 0.378 120.803 120.400 0.041 0.000 2.149 228 D HA -0.082 4.558 4.640 0.001 0.000 0.201 228 D C 1.902 178.232 176.300 0.050 0.000 0.972 228 D CA 1.071 55.094 54.000 0.038 0.000 0.835 228 D CB 0.018 40.827 40.800 0.015 0.000 0.966 228 D HN 0.302 nan 8.370 nan 0.000 0.476 229 K N 0.254 120.685 120.400 0.050 0.000 2.057 229 K HA -0.034 4.287 4.320 0.001 0.000 0.207 229 K C 2.253 178.924 176.600 0.119 0.000 1.049 229 K CA 0.640 56.974 56.287 0.077 0.000 0.931 229 K CB 0.025 32.575 32.500 0.084 0.000 0.714 229 K HN 0.166 nan 8.250 nan 0.000 0.440 230 I N 0.873 121.527 120.570 0.139 0.000 2.315 230 I HA -0.255 3.915 4.170 0.001 0.000 0.248 230 I C 2.197 178.389 176.117 0.125 0.000 1.117 230 I CA 1.150 62.536 61.300 0.144 0.000 1.404 230 I CB -0.439 37.641 38.000 0.134 0.000 1.071 230 I HN 0.178 nan 8.210 nan 0.000 0.419 231 T N 1.236 115.856 114.554 0.112 0.000 2.684 231 T HA -0.178 4.172 4.350 0.001 0.000 0.267 231 T C 1.897 176.650 174.700 0.088 0.000 1.036 231 T CA 1.589 63.751 62.100 0.103 0.000 1.148 231 T CB -0.276 68.642 68.868 0.084 0.000 0.863 231 T HN 0.237 nan 8.240 nan 0.000 0.436 232 I N 1.059 121.675 120.570 0.076 0.000 2.226 232 I HA -0.170 4.001 4.170 0.001 0.000 0.245 232 I C 2.806 178.964 176.117 0.069 0.000 1.100 232 I CA 1.053 62.391 61.300 0.064 0.000 1.374 232 I CB -0.399 37.632 38.000 0.053 0.000 1.057 232 I HN 0.189 nan 8.210 nan 0.000 0.413 233 A N 0.880 123.750 122.820 0.083 0.000 1.902 233 A HA -0.173 4.147 4.320 0.001 0.000 0.217 233 A C 2.302 179.932 177.584 0.077 0.000 1.181 233 A CA 1.493 53.577 52.037 0.078 0.000 0.623 233 A CB -0.813 18.243 19.000 0.094 0.000 0.818 233 A HN 0.371 nan 8.150 nan 0.000 0.443 234 I N -0.400 120.229 120.570 0.098 0.000 2.226 234 I HA -0.269 3.902 4.170 0.001 0.000 0.245 234 I C 2.376 178.554 176.117 0.102 0.000 1.100 234 I CA 1.136 62.507 61.300 0.119 0.000 1.374 234 I CB -0.281 37.823 38.000 0.173 0.000 1.057 234 I HN 0.300 nan 8.210 nan 0.000 0.413 235 L N 0.015 121.289 121.223 0.085 0.000 2.046 235 L HA -0.259 4.081 4.340 0.001 0.000 0.208 235 L C 2.682 179.586 176.870 0.056 0.000 1.077 235 L CA 1.360 56.239 54.840 0.066 0.000 0.747 235 L CB -0.618 41.474 42.059 0.054 0.000 0.896 235 L HN 0.361 nan 8.230 nan 0.000 0.432 236 Q N 0.546 120.377 119.800 0.053 0.000 2.045 236 Q HA -0.251 4.090 4.340 0.001 0.000 0.206 236 Q C 2.364 178.391 176.000 0.046 0.000 0.991 236 Q CA 1.868 57.697 55.803 0.044 0.000 0.851 236 Q CB -0.161 28.601 28.738 0.040 0.000 0.911 236 Q HN 0.502 nan 8.270 nan 0.000 0.418 237 L N 0.582 121.837 121.223 0.053 0.000 2.083 237 L HA -0.228 4.113 4.340 0.001 0.000 0.209 237 L C 2.908 179.820 176.870 0.071 0.000 1.083 237 L CA 1.198 56.072 54.840 0.055 0.000 0.752 237 L CB -0.606 41.485 42.059 0.053 0.000 0.899 237 L HN 0.404 nan 8.230 nan 0.000 0.433 238 Q N 0.787 120.636 119.800 0.080 0.000 2.020 238 Q HA -0.228 4.113 4.340 0.001 0.000 0.202 238 Q C 1.937 177.971 176.000 0.057 0.000 0.982 238 Q CA 1.804 57.656 55.803 0.082 0.000 0.838 238 Q CB -0.036 28.749 28.738 0.078 0.000 0.899 238 Q HN 0.558 nan 8.270 nan 0.000 0.423 239 E N 0.073 120.300 120.200 0.045 0.000 2.268 239 E HA -0.143 4.208 4.350 0.001 0.000 0.195 239 E C 1.507 178.125 176.600 0.029 0.000 0.995 239 E CA 0.658 57.076 56.400 0.030 0.000 0.836 239 E CB 0.099 29.814 29.700 0.026 0.000 0.763 239 E HN 0.470 nan 8.360 nan 0.000 0.491 240 E N -0.581 119.641 120.200 0.037 0.000 2.478 240 E HA 0.034 4.384 4.350 0.001 0.000 0.194 240 E C 1.027 177.655 176.600 0.046 0.000 1.045 240 E CA 0.295 56.716 56.400 0.036 0.000 0.868 240 E CB 0.490 30.211 29.700 0.035 0.000 0.885 240 E HN 0.344 nan 8.360 nan 0.000 0.505 241 G N 2.160 110.995 108.800 0.059 0.000 2.159 241 G HA2 -0.371 3.590 3.960 0.001 0.000 0.256 241 G HA3 -0.371 3.590 3.960 0.001 0.000 0.256 241 G C 1.078 176.051 174.900 0.122 0.000 0.977 241 G CA 0.820 45.974 45.100 0.089 0.000 0.652 241 G HN 0.200 nan 8.290 nan 0.000 0.531 242 K N 0.586 121.040 120.400 0.091 0.000 2.057 242 K HA 0.211 4.531 4.320 0.001 0.000 0.206 242 K C 2.521 179.182 176.600 0.102 0.000 1.050 242 K CA 1.758 58.093 56.287 0.079 0.000 0.935 242 K CB -0.469 32.059 32.500 0.047 0.000 0.715 242 K HN 0.473 nan 8.250 nan 0.000 0.439 243 L N -0.258 121.043 121.223 0.130 0.000 2.083 243 L HA -0.189 4.151 4.340 0.001 0.000 0.209 243 L C 2.458 179.465 176.870 0.229 0.000 1.083 243 L CA 1.739 56.690 54.840 0.185 0.000 0.752 243 L CB -0.661 41.532 42.059 0.224 0.000 0.899 243 L HN 0.390 nan 8.230 nan 0.000 0.433 244 H N 0.187 119.317 119.070 0.099 0.000 2.357 244 H HA -0.140 4.417 4.556 0.001 0.000 0.301 244 H C 2.281 177.661 175.328 0.088 0.000 1.082 244 H CA 1.717 57.808 56.048 0.072 0.000 1.342 244 H CB 0.025 29.811 29.762 0.040 0.000 1.389 244 H HN 0.140 nan 8.280 nan 0.000 0.511 245 M N -0.771 118.855 119.600 0.043 0.000 2.175 245 M HA -0.149 4.332 4.480 0.001 0.000 0.264 245 M C 2.326 178.644 176.300 0.031 0.000 1.063 245 M CA 1.650 56.940 55.300 -0.016 0.000 1.119 245 M CB -0.135 32.491 32.600 0.043 0.000 1.377 245 M HN 0.341 nan 8.290 nan 0.000 0.415 246 M N -0.306 119.366 119.600 0.120 0.000 2.132 246 M HA -0.199 4.282 4.480 0.001 0.000 0.263 246 M C 2.254 178.855 176.300 0.500 0.000 1.065 246 M CA 1.608 57.059 55.300 0.251 0.000 1.122 246 M CB -0.372 32.279 32.600 0.086 0.000 1.365 246 M HN 0.144 nan 8.290 nan 0.000 0.411 247 K N 0.362 120.992 120.400 0.383 0.000 2.026 247 K HA -0.173 4.148 4.320 0.001 0.000 0.208 247 K C 1.872 178.601 176.600 0.216 0.000 1.048 247 K CA 1.310 57.719 56.287 0.203 0.000 0.929 247 K CB 0.049 32.420 32.500 -0.214 0.000 0.713 247 K HN 0.225 nan 8.250 nan 0.000 0.439 248 E N 0.756 120.953 120.200 -0.004 0.000 2.118 248 E HA -0.234 4.116 4.350 0.001 0.000 0.195 248 E C 1.938 178.590 176.600 0.088 0.000 0.992 248 E CA 1.078 57.475 56.400 -0.005 0.000 0.804 248 E CB -0.046 29.553 29.700 -0.169 0.000 0.741 248 E HN 0.350 nan 8.360 nan 0.000 0.458 249 K N -0.021 120.409 120.400 0.050 0.000 2.032 249 K HA -0.177 4.144 4.320 0.001 0.000 0.209 249 K C 1.800 178.280 176.600 -0.199 0.000 1.048 249 K CA 1.558 57.760 56.287 -0.141 0.000 0.927 249 K CB -0.156 32.179 32.500 -0.276 0.000 0.712 249 K HN 0.094 nan 8.250 nan 0.000 0.441 250 W N -0.897 120.593 121.300 0.317 0.000 2.737 250 W HA 0.072 4.732 4.660 0.001 0.000 0.262 250 W C 1.941 178.634 176.519 0.291 0.000 1.282 250 W CA -0.406 57.111 57.345 0.288 0.000 1.386 250 W CB -0.011 29.631 29.460 0.304 0.000 1.099 250 W HN 0.173 nan 8.180 nan 0.000 0.621 251 W N 0.168 121.627 121.300 0.264 0.000 2.588 251 W HA 0.113 4.774 4.660 0.001 0.000 0.277 251 W C 0.910 177.480 176.519 0.085 0.000 1.221 251 W CA -0.084 57.402 57.345 0.236 0.000 1.355 251 W CB -0.315 29.247 29.460 0.171 0.000 1.083 251 W HN -0.447 nan 8.180 nan 0.000 0.581 252 R N 1.472 122.123 120.500 0.251 0.000 2.484 252 R HA 0.152 4.493 4.340 0.001 0.000 0.293 252 R C 0.404 176.721 176.300 0.029 0.000 1.023 252 R CA 0.654 56.820 56.100 0.110 0.000 1.037 252 R CB 0.278 30.617 30.300 0.065 0.000 0.951 252 R HN -0.027 nan 8.270 nan 0.000 0.418 253 G N 1.667 110.462 108.800 -0.009 0.000 2.583 253 G HA2 0.062 4.022 3.960 0.001 0.000 0.280 253 G HA3 0.062 4.022 3.960 0.001 0.000 0.280 253 G C -0.075 174.807 174.900 -0.030 0.000 1.376 253 G CA -0.614 44.454 45.100 -0.052 0.000 1.043 253 G HN 0.681 nan 8.290 nan 0.000 0.538 254 N N 0.346 119.025 118.700 -0.034 0.000 2.461 254 N HA 0.198 4.939 4.740 0.001 0.000 0.188 254 N C 1.022 176.523 175.510 -0.016 0.000 1.134 254 N CA 0.938 53.975 53.050 -0.022 0.000 0.878 254 N CB 0.273 38.747 38.487 -0.023 0.000 0.972 254 N HN 1.078 nan 8.380 nan 0.000 0.456 255 G N -0.137 108.654 108.800 -0.014 0.000 2.692 255 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 -0.947 173.948 174.900 -0.009 0.000 1.243 255 G CA -0.875 44.220 45.100 -0.007 0.000 0.782 255 G HN 0.249 nan 8.290 nan 0.000 0.625 256 c N 2.613 121.210 118.600 -0.005 0.000 2.408 256 c HA 0.761 5.331 4.570 0.001 0.000 0.321 256 c C -0.439 173.650 174.090 -0.003 0.000 1.245 256 c CA -0.835 55.491 56.329 -0.006 0.000 1.523 256 c CB 0.611 43.119 42.510 -0.004 0.000 2.178 256 c HN 0.993 nan 8.230 nan 0.000 0.488 257 P HA 0.000 nan 4.420 nan 0.000 0.216 257 P CA 0.000 63.098 63.100 -0.003 0.000 0.800 257 P CB 0.000 31.698 31.700 -0.004 0.000 0.726