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 3k8z_1_D DATA FIRST_RESID 17 DATA SEQUENCE VLKSTQTVIH KALEKLGYPE EVYELLKEPM RLLTVKIPVR MDDGSVKIFT DATA SEQUENCE GYRAHNDSVG PTKGGIRFHP NVTEKEVKAL SIWMSLKCGI IDLPYGGGKG DATA SEQUENCE GIVCDPRDMS FRELERLSRG YVRAISQIVG PTKDVPAPDV FTNSQIMAWM DATA SEQUENCE MDEYSRIDEF NSPGFITGKP LVLGGSHGRE SATAKGVTIC IKEAAKKRGI DATA SEQUENCE DIKGARVVVQ GFGNAGSYLA KFMHDAGAKV VGISDAYGGL YDPEGLDIDX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXCD ILVPAAIENQ ITEENAHNIR DATA SEQUENCE AKIVVEAANG PTTLEGTKIL SDRDILLVPD VLASAGGVTV SYFEWVQNNQ DATA SEQUENCE GFYWSEEEVE EKLEKMMVKS FNNIYEMANN RRIDMRLAAY MVGVRKMAEA DATA SEQUENCE SRFRGWI 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 17 V HA 0.000 nan 4.120 nan 0.000 0.244 17 V C 0.000 176.121 176.094 0.044 0.000 1.182 17 V CA 0.000 62.322 62.300 0.036 0.000 1.235 17 V CB 0.000 31.834 31.823 0.018 0.000 1.184 18 L N -0.098 121.142 121.223 0.028 0.000 2.577 18 L HA 0.403 4.744 4.340 0.001 0.000 0.225 18 L C 2.370 179.249 176.870 0.015 0.000 1.053 18 L CA 0.897 55.750 54.840 0.021 0.000 0.866 18 L CB 0.256 42.312 42.059 -0.004 0.000 1.132 18 L HN 0.378 nan 8.230 nan 0.000 0.486 19 K N -0.339 120.072 120.400 0.017 0.000 2.211 19 K HA -0.128 4.193 4.320 0.001 0.000 0.203 19 K C 2.106 178.718 176.600 0.021 0.000 1.050 19 K CA 1.341 57.639 56.287 0.018 0.000 0.945 19 K CB -0.063 32.444 32.500 0.011 0.000 0.732 19 K HN 0.179 nan 8.250 nan 0.000 0.451 20 S N 0.524 116.248 115.700 0.040 0.000 2.368 20 S HA -0.142 4.328 4.470 0.001 0.000 0.225 20 S C 1.863 176.489 174.600 0.042 0.000 1.030 20 S CA 1.803 60.040 58.200 0.061 0.000 0.999 20 S CB -0.283 62.980 63.200 0.105 0.000 0.844 20 S HN 0.296 nan 8.310 nan 0.000 0.459 21 T N 2.094 116.665 114.554 0.028 0.000 2.788 21 T HA -0.084 4.266 4.350 0.001 0.000 0.268 21 T C 1.899 176.462 174.700 -0.228 0.000 1.044 21 T CA 1.415 63.401 62.100 -0.191 0.000 1.139 21 T CB -0.324 68.406 68.868 -0.229 0.000 0.867 21 T HN 0.548 nan 8.240 nan 0.000 0.454 22 Q N 0.378 120.135 119.800 -0.072 0.000 2.167 22 Q HA -0.051 4.289 4.340 0.001 0.000 0.202 22 Q C 2.584 178.658 176.000 0.124 0.000 0.970 22 Q CA 1.273 57.112 55.803 0.061 0.000 0.855 22 Q CB -0.355 28.456 28.738 0.122 0.000 0.911 22 Q HN 0.432 nan 8.270 nan 0.000 0.438 23 T N 0.688 115.253 114.554 0.018 0.000 2.708 23 T HA -0.133 4.217 4.350 0.001 0.000 0.266 23 T C 2.052 176.744 174.700 -0.013 0.000 1.037 23 T CA 1.315 63.409 62.100 -0.010 0.000 1.146 23 T CB -0.281 68.577 68.868 -0.016 0.000 0.865 23 T HN 0.046 nan 8.240 nan 0.000 0.435 24 V N 1.930 121.779 119.914 -0.108 0.000 2.287 24 V HA -0.163 3.958 4.120 0.001 0.000 0.248 24 V C 2.526 178.497 176.094 -0.206 0.000 1.053 24 V CA 1.309 63.462 62.300 -0.245 0.000 1.027 24 V CB -0.603 30.848 31.823 -0.620 0.000 0.646 24 V HN 0.428 nan 8.190 nan 0.000 0.447 25 I N -0.293 120.164 120.570 -0.188 0.000 2.208 25 I HA -0.272 3.898 4.170 0.001 0.000 0.245 25 I C 2.409 178.585 176.117 0.099 0.000 1.097 25 I CA 2.056 63.316 61.300 -0.068 0.000 1.363 25 I CB -1.522 36.456 38.000 -0.037 0.000 1.051 25 I HN 0.506 nan 8.210 nan 0.000 0.413 26 H N 1.576 120.677 119.070 0.052 0.000 2.299 26 H HA -0.173 4.383 4.556 0.001 0.000 0.302 26 H C 2.306 177.587 175.328 -0.078 0.000 1.078 26 H CA 2.044 58.026 56.048 -0.110 0.000 1.323 26 H CB 0.169 29.630 29.762 -0.502 0.000 1.381 26 H HN 0.212 nan 8.280 nan 0.000 0.498 27 K N 0.284 120.727 120.400 0.072 0.000 2.020 27 K HA -0.178 4.142 4.320 0.001 0.000 0.212 27 K C 2.366 178.974 176.600 0.012 0.000 1.050 27 K CA 1.619 57.935 56.287 0.048 0.000 0.929 27 K CB -0.225 32.319 32.500 0.074 0.000 0.714 27 K HN 0.280 nan 8.250 nan 0.000 0.443 28 A N 1.043 123.883 122.820 0.034 0.000 1.883 28 A HA -0.160 4.161 4.320 0.001 0.000 0.217 28 A C 2.170 179.783 177.584 0.047 0.000 1.186 28 A CA 1.580 53.654 52.037 0.061 0.000 0.624 28 A CB -0.706 18.344 19.000 0.083 0.000 0.822 28 A HN 0.338 nan 8.150 nan 0.000 0.444 29 L N -1.011 120.229 121.223 0.029 0.000 2.017 29 L HA -0.221 4.120 4.340 0.001 0.000 0.208 29 L C 2.634 179.516 176.870 0.020 0.000 1.073 29 L CA 1.761 56.655 54.840 0.090 0.000 0.745 29 L CB -0.567 41.522 42.059 0.049 0.000 0.894 29 L HN 0.516 nan 8.230 nan 0.000 0.432 30 E N 0.683 120.804 120.200 -0.132 0.000 2.068 30 E HA -0.274 4.076 4.350 0.001 0.000 0.207 30 E C 2.156 178.714 176.600 -0.070 0.000 1.032 30 E CA 1.714 58.023 56.400 -0.152 0.000 0.839 30 E CB 0.008 29.601 29.700 -0.180 0.000 0.758 30 E HN 0.104 nan 8.360 nan 0.000 0.457 31 K N -0.365 120.011 120.400 -0.040 0.000 2.147 31 K HA -0.094 4.227 4.320 0.001 0.000 0.205 31 K C 1.924 178.492 176.600 -0.053 0.000 1.049 31 K CA 0.579 56.846 56.287 -0.033 0.000 0.936 31 K CB -0.296 32.198 32.500 -0.009 0.000 0.722 31 K HN 0.233 nan 8.250 nan 0.000 0.446 32 L N 0.042 121.239 121.223 -0.044 0.000 2.275 32 L HA -0.044 4.296 4.340 0.001 0.000 0.215 32 L C 1.300 178.011 176.870 -0.264 0.000 1.119 32 L CA 1.754 56.520 54.840 -0.122 0.000 0.790 32 L CB -1.174 40.866 42.059 -0.031 0.000 0.919 32 L HN 0.517 nan 8.230 nan 0.000 0.443 33 G N -2.431 106.256 108.800 -0.188 0.000 2.130 33 G HA2 -0.301 3.659 3.960 0.001 0.000 0.216 33 G HA3 -0.301 3.659 3.960 0.001 0.000 0.216 33 G C -0.043 174.727 174.900 -0.218 0.000 0.999 33 G CA -0.238 44.747 45.100 -0.192 0.000 0.686 33 G HN 0.236 nan 8.290 nan 0.000 0.515 34 Y N 0.684 120.947 120.300 -0.062 0.000 2.336 34 Y HA 0.471 5.022 4.550 0.001 0.000 0.331 34 Y C -1.186 174.681 175.900 -0.054 0.000 1.211 34 Y CA -1.795 56.273 58.100 -0.055 0.000 1.346 34 Y CB 0.426 38.857 38.460 -0.049 0.000 1.271 34 Y HN 0.054 nan 8.280 nan 0.000 0.538 35 P HA 0.028 nan 4.420 nan 0.000 0.272 35 P C 0.411 177.759 177.300 0.080 0.000 1.240 35 P CA -0.202 62.944 63.100 0.077 0.000 0.791 35 P CB 0.833 32.575 31.700 0.070 0.000 0.978 36 E N 1.122 121.363 120.200 0.068 0.000 2.209 36 E HA -0.246 4.104 4.350 0.001 0.000 0.196 36 E C 1.613 178.303 176.600 0.150 0.000 0.993 36 E CA 1.661 58.126 56.400 0.109 0.000 0.819 36 E CB -0.375 29.390 29.700 0.108 0.000 0.745 36 E HN 0.613 nan 8.360 nan 0.000 0.477 37 E N -0.525 119.734 120.200 0.097 0.000 2.153 37 E HA -0.164 4.187 4.350 0.001 0.000 0.194 37 E C 1.965 178.596 176.600 0.051 0.000 0.988 37 E CA 1.461 57.905 56.400 0.073 0.000 0.811 37 E CB -0.290 29.441 29.700 0.051 0.000 0.746 37 E HN 0.165 nan 8.360 nan 0.000 0.466 38 V N 0.868 120.808 119.914 0.042 0.000 2.343 38 V HA -0.272 3.848 4.120 0.001 0.000 0.247 38 V C 2.282 178.367 176.094 -0.015 0.000 1.051 38 V CA 2.009 64.291 62.300 -0.030 0.000 1.036 38 V CB -0.895 30.851 31.823 -0.128 0.000 0.654 38 V HN 0.364 nan 8.190 nan 0.000 0.451 39 Y N 1.468 121.740 120.300 -0.047 0.000 2.128 39 Y HA -0.231 4.320 4.550 0.001 0.000 0.284 39 Y C 2.593 178.493 175.900 -0.000 0.000 1.154 39 Y CA 1.988 60.076 58.100 -0.022 0.000 1.149 39 Y CB -0.250 38.233 38.460 0.039 0.000 0.976 39 Y HN 0.226 nan 8.280 nan 0.000 0.505 40 E N 0.363 120.524 120.200 -0.064 0.000 2.130 40 E HA -0.237 4.114 4.350 0.001 0.000 0.196 40 E C 2.192 178.676 176.600 -0.194 0.000 0.998 40 E CA 1.475 57.784 56.400 -0.151 0.000 0.806 40 E CB -0.763 28.949 29.700 0.020 0.000 0.738 40 E HN 0.544 nan 8.360 nan 0.000 0.459 41 L N 0.379 121.529 121.223 -0.121 0.000 2.056 41 L HA -0.096 4.244 4.340 0.001 0.000 0.207 41 L C 2.126 178.921 176.870 -0.125 0.000 1.078 41 L CA 1.516 56.306 54.840 -0.084 0.000 0.749 41 L CB -0.326 41.723 42.059 -0.016 0.000 0.901 41 L HN 0.047 nan 8.230 nan 0.000 0.433 42 L N -0.479 120.633 121.223 -0.184 0.000 2.509 42 L HA -0.015 4.325 4.340 0.001 0.000 0.222 42 L C 2.313 179.027 176.870 -0.258 0.000 1.123 42 L CA 0.582 55.314 54.840 -0.179 0.000 0.856 42 L CB -0.493 41.472 42.059 -0.156 0.000 0.985 42 L HN 0.357 nan 8.230 nan 0.000 0.456 43 K N -0.129 120.016 120.400 -0.424 0.000 2.283 43 K HA 0.016 4.337 4.320 0.001 0.000 0.202 43 K C 0.455 176.909 176.600 -0.243 0.000 1.048 43 K CA 0.861 56.871 56.287 -0.462 0.000 0.948 43 K CB 0.205 32.233 32.500 -0.787 0.000 0.742 43 K HN 0.215 nan 8.250 nan 0.000 0.458 44 E N 0.816 120.905 120.200 -0.185 0.000 2.369 44 E HA 0.325 4.675 4.350 0.001 0.000 0.270 44 E C -2.791 173.759 176.600 -0.084 0.000 0.909 44 E CA -2.819 53.511 56.400 -0.117 0.000 0.775 44 E CB 2.177 31.817 29.700 -0.100 0.000 1.270 44 E HN -0.101 nan 8.360 nan 0.000 0.445 45 P HA 0.117 nan 4.420 nan 0.000 0.267 45 P C 0.468 177.752 177.300 -0.028 0.000 1.205 45 P CA 0.334 63.418 63.100 -0.026 0.000 0.765 45 P CB 0.394 32.083 31.700 -0.018 0.000 0.828 46 M N 1.538 121.133 119.600 -0.008 0.000 2.549 46 M HA -0.066 4.414 4.480 0.001 0.000 0.260 46 M C 0.898 177.177 176.300 -0.034 0.000 1.076 46 M CA 1.334 56.614 55.300 -0.034 0.000 1.090 46 M CB -0.105 32.470 32.600 -0.042 0.000 1.418 46 M HN 0.307 nan 8.290 nan 0.000 0.486 47 R N 0.821 121.313 120.500 -0.015 0.000 2.508 47 R HA 0.449 4.789 4.340 0.001 0.000 0.283 47 R C -2.240 173.990 176.300 -0.118 0.000 1.120 47 R CA -0.507 55.562 56.100 -0.052 0.000 0.958 47 R CB 1.593 31.896 30.300 0.005 0.000 1.215 47 R HN 0.071 nan 8.270 nan 0.000 0.427 48 L N 5.254 126.418 121.223 -0.099 0.000 2.376 48 L HA 0.544 4.885 4.340 0.001 0.000 0.275 48 L C -1.918 174.913 176.870 -0.066 0.000 0.987 48 L CA -0.738 54.052 54.840 -0.083 0.000 0.828 48 L CB 1.734 43.773 42.059 -0.034 0.000 1.249 48 L HN 0.628 nan 8.230 nan 0.000 0.409 49 L N 4.839 126.018 121.223 -0.073 0.000 2.298 49 L HA 0.710 5.051 4.340 0.001 0.000 0.284 49 L C -0.356 176.534 176.870 0.034 0.000 1.013 49 L CA 0.176 54.992 54.840 -0.041 0.000 0.824 49 L CB 1.621 43.624 42.059 -0.093 0.000 1.221 49 L HN 0.788 nan 8.230 nan 0.000 0.418 50 T N 4.559 119.146 114.554 0.055 0.000 2.797 50 T HA 0.775 5.125 4.350 0.001 0.000 0.279 50 T C -0.602 174.069 174.700 -0.047 0.000 0.991 50 T CA -0.233 61.900 62.100 0.054 0.000 0.979 50 T CB 1.122 70.119 68.868 0.215 0.000 0.943 50 T HN 0.732 nan 8.240 nan 0.000 0.444 51 V N 1.318 121.161 119.914 -0.119 0.000 2.962 51 V HA 0.805 4.925 4.120 0.001 0.000 0.313 51 V C -1.081 174.958 176.094 -0.093 0.000 1.099 51 V CA -1.248 60.996 62.300 -0.094 0.000 0.971 51 V CB 2.151 33.913 31.823 -0.102 0.000 1.028 51 V HN 0.802 nan 8.190 nan 0.000 0.430 52 K N 3.450 123.816 120.400 -0.056 0.000 2.265 52 K HA 0.655 4.975 4.320 0.001 0.000 0.267 52 K C -1.088 175.509 176.600 -0.006 0.000 0.994 52 K CA -0.264 56.001 56.287 -0.036 0.000 0.860 52 K CB 1.983 34.461 32.500 -0.036 0.000 1.099 52 K HN 0.787 nan 8.250 nan 0.000 0.448 53 I N 4.950 125.544 120.570 0.040 0.000 2.382 53 I HA 0.224 4.394 4.170 0.001 0.000 0.285 53 I C -2.323 173.864 176.117 0.116 0.000 1.007 53 I CA -2.362 58.981 61.300 0.072 0.000 1.142 53 I CB 1.772 39.830 38.000 0.096 0.000 1.289 53 I HN 0.149 nan 8.210 nan 0.000 0.453 54 P HA 0.183 nan 4.420 nan 0.000 0.276 54 P C -0.764 176.591 177.300 0.092 0.000 1.243 54 P CA -0.136 62.998 63.100 0.055 0.000 0.768 54 P CB 0.980 32.688 31.700 0.013 0.000 0.856 55 V N 5.415 125.420 119.914 0.152 0.000 2.540 55 V HA 0.355 4.475 4.120 0.001 0.000 0.302 55 V C 0.486 176.636 176.094 0.094 0.000 1.035 55 V CA -0.824 61.562 62.300 0.144 0.000 0.873 55 V CB 1.928 33.915 31.823 0.273 0.000 0.992 55 V HN 0.414 nan 8.190 nan 0.000 0.428 56 R N 4.896 125.419 120.500 0.038 0.000 2.296 56 R HA 0.411 4.751 4.340 0.001 0.000 0.323 56 R C -0.289 176.029 176.300 0.029 0.000 1.067 56 R CA -0.322 55.791 56.100 0.021 0.000 0.946 56 R CB 0.444 30.743 30.300 -0.002 0.000 0.991 56 R HN 0.512 nan 8.270 nan 0.000 0.448 57 M N 1.777 121.399 119.600 0.036 0.000 2.291 57 M HA 0.085 4.565 4.480 0.001 0.000 0.324 57 M C 0.878 177.190 176.300 0.020 0.000 1.148 57 M CA -0.317 55.007 55.300 0.040 0.000 1.104 57 M CB 0.838 33.466 32.600 0.047 0.000 1.483 57 M HN 0.446 nan 8.290 nan 0.000 0.467 58 D N 1.206 121.619 120.400 0.021 0.000 2.178 58 D HA -0.154 4.486 4.640 0.001 0.000 0.201 58 D C 1.027 177.334 176.300 0.011 0.000 0.980 58 D CA 1.315 55.324 54.000 0.015 0.000 0.842 58 D CB -0.212 40.600 40.800 0.021 0.000 0.948 58 D HN 0.636 nan 8.370 nan 0.000 0.472 59 D N -0.701 119.706 120.400 0.012 0.000 2.378 59 D HA 0.049 4.690 4.640 0.001 0.000 0.227 59 D C 1.573 177.874 176.300 0.002 0.000 1.012 59 D CA 0.895 54.898 54.000 0.006 0.000 0.905 59 D CB -0.196 40.607 40.800 0.005 0.000 0.895 59 D HN 0.247 nan 8.370 nan 0.000 0.532 60 G N -0.177 108.625 108.800 0.002 0.000 2.241 60 G HA2 -0.315 3.645 3.960 0.001 0.000 0.244 60 G HA3 -0.315 3.645 3.960 0.001 0.000 0.244 60 G C 0.589 175.486 174.900 -0.005 0.000 0.998 60 G CA 0.490 45.589 45.100 -0.002 0.000 0.621 60 G HN 0.866 nan 8.290 nan 0.000 0.519 61 S N -0.787 114.910 115.700 -0.006 0.000 2.626 61 S HA 0.661 5.131 4.470 0.001 0.000 0.257 61 S C 0.082 174.675 174.600 -0.012 0.000 1.288 61 S CA 0.223 58.415 58.200 -0.013 0.000 0.980 61 S CB 2.021 65.210 63.200 -0.020 0.000 0.975 61 S HN 1.195 nan 8.310 nan 0.000 0.577 62 V N 1.094 120.992 119.914 -0.026 0.000 2.525 62 V HA 0.549 4.670 4.120 0.001 0.000 0.299 62 V C -0.305 175.747 176.094 -0.070 0.000 1.034 62 V CA -0.721 61.563 62.300 -0.026 0.000 0.863 62 V CB 1.498 33.307 31.823 -0.024 0.000 0.999 62 V HN 0.973 nan 8.190 nan 0.000 0.423 63 K N 4.816 125.160 120.400 -0.093 0.000 2.221 63 K HA 0.633 4.953 4.320 0.001 0.000 0.258 63 K C -1.071 175.318 176.600 -0.352 0.000 0.944 63 K CA -0.713 55.401 56.287 -0.288 0.000 0.823 63 K CB 1.365 33.590 32.500 -0.457 0.000 1.113 63 K HN 0.515 nan 8.250 nan 0.000 0.431 64 I N 5.738 126.087 120.570 -0.368 0.000 2.306 64 I HA 0.220 4.390 4.170 0.001 0.000 0.288 64 I C -0.539 175.378 176.117 -0.333 0.000 1.036 64 I CA -0.356 60.804 61.300 -0.233 0.000 1.221 64 I CB -0.116 37.806 38.000 -0.131 0.000 1.385 64 I HN 0.511 nan 8.210 nan 0.000 0.472 65 F N 3.745 123.650 119.950 -0.074 0.000 2.385 65 F HA 0.330 4.857 4.527 0.001 0.000 0.336 65 F C 1.129 176.862 175.800 -0.112 0.000 1.100 65 F CA -0.379 57.564 58.000 -0.095 0.000 1.116 65 F CB 1.150 40.076 39.000 -0.124 0.000 1.166 65 F HN 0.282 nan 8.300 nan 0.000 0.511 66 T N 2.085 116.653 114.554 0.023 0.000 2.767 66 T HA 0.578 4.928 4.350 0.001 0.000 0.288 66 T C 0.263 174.796 174.700 -0.277 0.000 0.963 66 T CA -0.647 61.365 62.100 -0.146 0.000 1.019 66 T CB 1.028 69.791 68.868 -0.174 0.000 0.923 66 T HN 0.834 nan 8.240 nan 0.000 0.468 67 G N 1.917 110.519 108.800 -0.330 0.000 2.481 67 G HA2 0.683 4.644 3.960 0.001 0.000 0.315 67 G HA3 0.683 4.644 3.960 0.001 0.000 0.315 67 G C -1.858 172.781 174.900 -0.435 0.000 1.231 67 G CA -0.677 44.298 45.100 -0.209 0.000 0.968 67 G HN 0.600 nan 8.290 nan 0.000 0.482 68 Y N -0.304 120.138 120.300 0.237 0.000 2.477 68 Y HA 0.765 5.316 4.550 0.001 0.000 0.347 68 Y C 0.163 176.177 175.900 0.191 0.000 0.981 68 Y CA -1.176 57.012 58.100 0.145 0.000 1.033 68 Y CB 2.759 41.276 38.460 0.096 0.000 1.245 68 Y HN 0.551 nan 8.280 nan 0.000 0.455 69 R N 1.706 122.339 120.500 0.222 0.000 2.502 69 R HA 0.863 5.204 4.340 0.001 0.000 0.300 69 R C -1.802 174.499 176.300 0.002 0.000 0.984 69 R CA -0.686 55.501 56.100 0.145 0.000 0.882 69 R CB 1.275 31.619 30.300 0.072 0.000 1.180 69 R HN 0.826 nan 8.270 nan 0.000 0.444 70 A N 4.117 126.959 122.820 0.036 0.000 2.331 70 A HA 0.490 4.811 4.320 0.001 0.000 0.320 70 A C -1.191 176.435 177.584 0.071 0.000 1.138 70 A CA -0.680 51.344 52.037 -0.021 0.000 0.790 70 A CB 0.558 19.570 19.000 0.019 0.000 1.206 70 A HN 0.931 nan 8.150 nan 0.000 0.470 71 H N 2.619 121.702 119.070 0.023 0.000 2.661 71 H HA 0.129 4.685 4.556 0.001 0.000 0.290 71 H C 0.948 176.280 175.328 0.006 0.000 1.082 71 H CA -0.636 55.420 56.048 0.013 0.000 1.234 71 H CB 1.156 30.930 29.762 0.018 0.000 1.387 71 H HN 0.877 nan 8.280 nan 0.000 0.476 72 N N 2.208 120.976 118.700 0.114 0.000 2.013 72 N HA -0.172 4.569 4.740 0.001 0.000 0.195 72 N C -0.036 175.517 175.510 0.071 0.000 1.051 72 N CA 1.542 54.624 53.050 0.052 0.000 0.851 72 N CB 0.412 38.907 38.487 0.013 0.000 1.044 72 N HN 0.630 nan 8.380 nan 0.000 0.422 73 D N -2.155 118.299 120.400 0.091 0.000 2.837 73 D HA 0.160 4.801 4.640 0.001 0.000 0.220 73 D C -1.153 175.246 176.300 0.165 0.000 1.236 73 D CA -0.266 53.824 54.000 0.151 0.000 0.838 73 D CB 1.747 42.615 40.800 0.114 0.000 1.647 73 D HN 0.088 nan 8.370 nan 0.000 0.486 74 S N 1.633 117.523 115.700 0.317 0.000 2.572 74 S HA 0.052 4.523 4.470 0.001 0.000 0.228 74 S C 1.224 175.942 174.600 0.198 0.000 0.963 74 S CA -0.149 58.216 58.200 0.274 0.000 0.939 74 S CB -0.230 63.192 63.200 0.370 0.000 0.804 74 S HN 0.437 nan 8.310 nan 0.000 0.480 75 V N 0.564 120.509 119.914 0.051 0.000 3.016 75 V HA 0.578 4.698 4.120 0.001 0.000 0.344 75 V C 0.580 176.661 176.094 -0.022 0.000 1.457 75 V CA 0.445 62.685 62.300 -0.099 0.000 1.568 75 V CB -1.830 29.881 31.823 -0.187 0.000 1.224 75 V HN 0.402 nan 8.190 nan 0.000 0.450 76 G N 1.448 110.268 108.800 0.034 0.000 2.317 76 G HA2 0.179 4.140 3.960 0.001 0.000 0.445 76 G HA3 0.179 4.140 3.960 0.001 0.000 0.445 76 G C -3.450 171.483 174.900 0.054 0.000 1.486 76 G CA -0.539 44.594 45.100 0.055 0.000 0.991 76 G HN 0.341 nan 8.290 nan 0.000 0.660 77 P HA 0.282 nan 4.420 nan 0.000 0.266 77 P C 0.896 178.104 177.300 -0.154 0.000 1.195 77 P CA 0.334 63.414 63.100 -0.033 0.000 0.768 77 P CB 0.412 32.101 31.700 -0.019 0.000 0.838 78 T N -0.178 114.241 114.554 -0.225 0.000 2.868 78 T HA 0.504 4.854 4.350 0.001 0.000 0.292 78 T C -0.133 174.316 174.700 -0.418 0.000 1.028 78 T CA -0.412 61.537 62.100 -0.253 0.000 1.059 78 T CB 0.795 69.545 68.868 -0.196 0.000 0.991 78 T HN 0.347 nan 8.240 nan 0.000 0.531 79 K N -0.139 120.018 120.400 -0.406 0.000 2.550 79 K HA 0.650 4.971 4.320 0.001 0.000 0.252 79 K C -0.727 175.713 176.600 -0.267 0.000 0.943 79 K CA 0.001 55.960 56.287 -0.547 0.000 0.806 79 K CB 1.573 33.407 32.500 -1.109 0.000 1.289 79 K HN 1.313 nan 8.250 nan 0.000 0.435 80 G N 1.089 109.768 108.800 -0.202 0.000 2.376 80 G HA2 0.425 4.385 3.960 0.001 0.000 0.302 80 G HA3 0.425 4.385 3.960 0.001 0.000 0.302 80 G C -0.654 174.200 174.900 -0.077 0.000 1.586 80 G CA -0.355 44.685 45.100 -0.100 0.000 0.907 80 G HN 0.762 nan 8.290 nan 0.000 0.655 81 G N -1.060 107.702 108.800 -0.063 0.000 2.621 81 G HA2 0.623 4.583 3.960 0.001 0.000 0.271 81 G HA3 0.623 4.583 3.960 0.001 0.000 0.271 81 G C -0.181 174.700 174.900 -0.032 0.000 1.236 81 G CA -0.709 44.349 45.100 -0.070 0.000 0.958 81 G HN 0.808 nan 8.290 nan 0.000 0.512 82 I N 0.108 120.641 120.570 -0.061 0.000 2.436 82 I HA 0.376 4.546 4.170 0.001 0.000 0.289 82 I C 0.037 176.119 176.117 -0.058 0.000 1.010 82 I CA -0.785 60.496 61.300 -0.032 0.000 1.098 82 I CB 2.051 40.004 38.000 -0.079 0.000 1.266 82 I HN 0.567 nan 8.210 nan 0.000 0.434 83 R N 5.635 126.166 120.500 0.051 0.000 2.532 83 R HA 0.624 4.965 4.340 0.001 0.000 0.295 83 R C -1.554 174.989 176.300 0.404 0.000 0.968 83 R CA -0.546 55.609 56.100 0.092 0.000 0.916 83 R CB 1.451 31.766 30.300 0.025 0.000 1.124 83 R HN 0.422 nan 8.270 nan 0.000 0.463 84 F N 2.398 122.392 119.950 0.074 0.000 2.332 84 F HA 0.314 4.841 4.527 0.001 0.000 0.368 84 F C -0.139 175.842 175.800 0.302 0.000 1.110 84 F CA -0.890 57.185 58.000 0.126 0.000 1.087 84 F CB 1.206 40.259 39.000 0.089 0.000 1.235 84 F HN 0.678 nan 8.300 nan 0.000 0.470 85 H N 4.266 123.521 119.070 0.309 0.000 3.085 85 H HA 0.231 4.787 4.556 0.001 0.000 0.356 85 H C -2.380 173.065 175.328 0.195 0.000 1.178 85 H CA -1.490 54.726 56.048 0.280 0.000 1.214 85 H CB 2.716 32.576 29.762 0.163 0.000 1.881 85 H HN 0.094 nan 8.280 nan 0.000 0.538 86 P HA -0.102 nan 4.420 nan 0.000 0.219 86 P C 0.326 177.730 177.300 0.174 0.000 1.146 86 P CA 1.129 64.253 63.100 0.039 0.000 0.808 86 P CB 0.333 31.994 31.700 -0.066 0.000 0.779 87 N N -1.457 117.480 118.700 0.395 0.000 2.236 87 N HA 0.037 4.777 4.740 0.001 0.000 0.196 87 N C 0.112 175.756 175.510 0.225 0.000 1.114 87 N CA -0.073 53.166 53.050 0.314 0.000 0.859 87 N CB 0.018 38.698 38.487 0.322 0.000 0.982 87 N HN 0.037 nan 8.380 nan 0.000 0.493 88 V N 2.004 122.069 119.914 0.252 0.000 2.740 88 V HA 0.205 4.325 4.120 0.001 0.000 0.303 88 V C 0.287 176.469 176.094 0.146 0.000 1.054 88 V CA 0.311 62.710 62.300 0.165 0.000 1.106 88 V CB 0.671 32.617 31.823 0.206 0.000 0.957 88 V HN 0.444 nan 8.190 nan 0.000 0.486 89 T N 1.622 116.198 114.554 0.037 0.000 2.906 89 T HA 0.391 4.741 4.350 0.001 0.000 0.295 89 T C 0.739 175.236 174.700 -0.337 0.000 1.061 89 T CA 0.019 62.076 62.100 -0.072 0.000 1.000 89 T CB 1.627 70.467 68.868 -0.046 0.000 1.103 89 T HN 0.780 nan 8.240 nan 0.000 0.486 90 E N 1.153 120.928 120.200 -0.709 0.000 2.070 90 E HA -0.279 4.071 4.350 0.001 0.000 0.197 90 E C 1.854 178.240 176.600 -0.356 0.000 1.004 90 E CA 1.666 57.538 56.400 -0.881 0.000 0.805 90 E CB -0.077 29.197 29.700 -0.710 0.000 0.744 90 E HN 0.748 nan 8.360 nan 0.000 0.451 91 K N 0.550 120.821 120.400 -0.214 0.000 2.103 91 K HA -0.239 4.082 4.320 0.001 0.000 0.207 91 K C 2.162 178.715 176.600 -0.078 0.000 1.048 91 K CA 1.770 57.990 56.287 -0.111 0.000 0.930 91 K CB -0.091 32.368 32.500 -0.068 0.000 0.716 91 K HN 0.167 nan 8.250 nan 0.000 0.444 92 E N 0.187 120.339 120.200 -0.081 0.000 2.028 92 E HA -0.163 4.187 4.350 0.001 0.000 0.191 92 E C 1.978 178.567 176.600 -0.020 0.000 0.988 92 E CA 1.389 57.768 56.400 -0.034 0.000 0.799 92 E CB 0.003 29.685 29.700 -0.029 0.000 0.755 92 E HN 0.272 nan 8.360 nan 0.000 0.447 93 V N 0.170 120.054 119.914 -0.049 0.000 2.490 93 V HA -0.216 3.904 4.120 0.001 0.000 0.250 93 V C 1.966 178.061 176.094 0.002 0.000 1.061 93 V CA 1.735 64.035 62.300 -0.001 0.000 1.064 93 V CB -0.426 31.417 31.823 0.033 0.000 0.670 93 V HN 0.170 nan 8.190 nan 0.000 0.461 94 K N 0.823 121.199 120.400 -0.039 0.000 1.991 94 K HA -0.103 4.218 4.320 0.001 0.000 0.212 94 K C 2.523 179.122 176.600 -0.002 0.000 1.049 94 K CA 1.753 58.022 56.287 -0.030 0.000 0.932 94 K CB -0.759 31.706 32.500 -0.058 0.000 0.717 94 K HN 0.612 nan 8.250 nan 0.000 0.441 95 A N 1.801 124.631 122.820 0.016 0.000 1.873 95 A HA -0.193 4.127 4.320 0.001 0.000 0.218 95 A C 2.235 179.924 177.584 0.174 0.000 1.193 95 A CA 1.587 53.667 52.037 0.071 0.000 0.629 95 A CB -0.901 18.168 19.000 0.115 0.000 0.826 95 A HN 0.212 nan 8.150 nan 0.000 0.447 96 L N 0.439 121.765 121.223 0.172 0.000 2.083 96 L HA -0.209 4.131 4.340 0.001 0.000 0.209 96 L C 3.041 180.005 176.870 0.157 0.000 1.083 96 L CA 1.586 56.546 54.840 0.200 0.000 0.752 96 L CB -0.595 41.517 42.059 0.088 0.000 0.899 96 L HN 0.669 nan 8.230 nan 0.000 0.433 97 S N 0.319 116.070 115.700 0.086 0.000 2.383 97 S HA -0.190 4.280 4.470 0.001 0.000 0.229 97 S C 1.909 176.532 174.600 0.038 0.000 1.030 97 S CA 1.158 59.393 58.200 0.058 0.000 1.002 97 S CB -0.650 62.577 63.200 0.044 0.000 0.829 97 S HN 0.399 nan 8.310 nan 0.000 0.467 98 I N -0.545 120.023 120.570 -0.003 0.000 2.252 98 I HA -0.101 4.070 4.170 0.001 0.000 0.245 98 I C 2.403 178.454 176.117 -0.111 0.000 1.102 98 I CA 1.333 62.571 61.300 -0.103 0.000 1.385 98 I CB -0.471 37.400 38.000 -0.216 0.000 1.064 98 I HN 0.332 nan 8.210 nan 0.000 0.414 99 W N 0.126 121.405 121.300 -0.035 0.000 2.374 99 W HA -0.187 4.474 4.660 0.001 0.000 0.288 99 W C 2.618 179.127 176.519 -0.017 0.000 1.218 99 W CA 0.531 57.859 57.345 -0.029 0.000 1.245 99 W CB -0.191 29.251 29.460 -0.029 0.000 1.126 99 W HN 0.051 nan 8.180 nan 0.000 0.545 100 M N -0.460 119.253 119.600 0.189 0.000 2.175 100 M HA -0.161 4.319 4.480 0.001 0.000 0.264 100 M C 2.025 178.362 176.300 0.063 0.000 1.063 100 M CA 1.450 56.810 55.300 0.100 0.000 1.119 100 M CB -1.480 31.148 32.600 0.046 0.000 1.377 100 M HN -0.148 nan 8.290 nan 0.000 0.415 101 S N 0.970 116.690 115.700 0.034 0.000 2.356 101 S HA -0.122 4.348 4.470 0.001 0.000 0.223 101 S C 1.879 176.491 174.600 0.019 0.000 1.032 101 S CA 1.005 59.210 58.200 0.008 0.000 1.005 101 S CB -0.305 62.880 63.200 -0.026 0.000 0.867 101 S HN 0.235 nan 8.310 nan 0.000 0.449 102 L N 1.934 123.170 121.223 0.022 0.000 1.971 102 L HA -0.166 4.175 4.340 0.001 0.000 0.215 102 L C 2.247 179.184 176.870 0.111 0.000 1.072 102 L CA 1.783 56.660 54.840 0.063 0.000 0.758 102 L CB -0.901 41.208 42.059 0.082 0.000 0.889 102 L HN 0.262 nan 8.230 nan 0.000 0.433 103 K N -1.467 119.018 120.400 0.140 0.000 2.032 103 K HA -0.204 4.116 4.320 0.001 0.000 0.209 103 K C 2.182 178.813 176.600 0.051 0.000 1.048 103 K CA 1.811 58.161 56.287 0.106 0.000 0.927 103 K CB -0.753 31.806 32.500 0.098 0.000 0.712 103 K HN 0.355 nan 8.250 nan 0.000 0.441 104 C N 0.520 119.844 119.300 0.039 0.000 2.413 104 C HA -0.081 4.379 4.460 0.001 0.000 0.277 104 C C 2.843 177.819 174.990 -0.023 0.000 1.265 104 C CA 1.046 60.066 59.018 0.003 0.000 1.752 104 C CB -1.386 26.377 27.740 0.039 0.000 1.998 104 C HN 0.723 nan 8.230 nan 0.000 0.489 105 G N 0.243 109.045 108.800 0.003 0.000 2.402 105 G HA2 -0.149 3.811 3.960 0.001 0.000 0.216 105 G HA3 -0.149 3.811 3.960 0.001 0.000 0.216 105 G C 1.486 176.393 174.900 0.012 0.000 1.162 105 G CA 0.654 45.755 45.100 0.002 0.000 0.777 105 G HN 0.526 nan 8.290 nan 0.000 0.539 106 I N 0.829 121.419 120.570 0.034 0.000 2.208 106 I HA -0.130 4.041 4.170 0.001 0.000 0.245 106 I C 2.084 178.215 176.117 0.023 0.000 1.097 106 I CA 0.755 62.079 61.300 0.041 0.000 1.363 106 I CB -0.003 38.038 38.000 0.068 0.000 1.051 106 I HN 0.092 nan 8.210 nan 0.000 0.413 107 I N -0.254 120.315 120.570 -0.001 0.000 3.578 107 I HA -0.063 4.108 4.170 0.001 0.000 0.295 107 I C 0.624 176.706 176.117 -0.058 0.000 1.280 107 I CA 0.671 61.958 61.300 -0.023 0.000 1.347 107 I CB -1.161 36.806 38.000 -0.055 0.000 1.051 107 I HN 0.296 nan 8.210 nan 0.000 0.460 108 D N 1.001 121.363 120.400 -0.064 0.000 2.907 108 D HA -0.182 4.459 4.640 0.001 0.000 0.226 108 D C 0.161 176.355 176.300 -0.177 0.000 1.141 108 D CA 0.344 54.297 54.000 -0.077 0.000 0.779 108 D CB -1.222 39.560 40.800 -0.030 0.000 1.095 108 D HN 0.195 nan 8.370 nan 0.000 0.430 109 L N -0.487 120.567 121.223 -0.282 0.000 2.467 109 L HA 0.284 4.625 4.340 0.001 0.000 0.270 109 L C -1.129 175.493 176.870 -0.413 0.000 1.205 109 L CA -1.376 53.123 54.840 -0.569 0.000 0.828 109 L CB 0.153 41.801 42.059 -0.685 0.000 1.101 109 L HN -0.068 nan 8.230 nan 0.000 0.479 110 P HA 0.119 nan 4.420 nan 0.000 0.243 110 P C -1.096 176.099 177.300 -0.175 0.000 1.668 110 P CA 0.309 63.269 63.100 -0.234 0.000 0.898 110 P CB -0.127 31.518 31.700 -0.091 0.000 1.637 111 Y N -0.067 120.116 120.300 -0.195 0.000 2.621 111 Y HA 0.744 5.295 4.550 0.001 0.000 0.334 111 Y C 1.223 177.043 175.900 -0.133 0.000 1.074 111 Y CA -1.695 56.280 58.100 -0.208 0.000 1.149 111 Y CB 0.999 39.306 38.460 -0.254 0.000 1.302 111 Y HN -0.103 nan 8.280 nan 0.000 0.501 112 G N -0.960 107.877 108.800 0.062 0.000 2.600 112 G HA2 0.524 4.485 3.960 0.001 0.000 0.303 112 G HA3 0.524 4.485 3.960 0.001 0.000 0.303 112 G C -0.694 174.193 174.900 -0.023 0.000 1.253 112 G CA -0.801 44.308 45.100 0.015 0.000 0.974 112 G HN 0.793 nan 8.290 nan 0.000 0.483 113 G N -1.288 107.508 108.800 -0.006 0.000 2.390 113 G HA2 0.598 4.558 3.960 0.001 0.000 0.270 113 G HA3 0.598 4.558 3.960 0.001 0.000 0.270 113 G C 0.108 175.011 174.900 0.004 0.000 1.211 113 G CA 0.385 45.480 45.100 -0.008 0.000 0.842 113 G HN 0.980 nan 8.290 nan 0.000 0.519 114 G N 0.110 108.905 108.800 -0.007 0.000 2.672 114 G HA2 0.649 4.609 3.960 0.001 0.000 0.292 114 G HA3 0.649 4.609 3.960 0.001 0.000 0.292 114 G C -1.518 173.410 174.900 0.046 0.000 1.375 114 G CA -0.762 44.369 45.100 0.052 0.000 0.890 114 G HN 0.688 nan 8.290 nan 0.000 0.476 115 K N -1.012 119.441 120.400 0.088 0.000 2.572 115 K HA 0.647 4.968 4.320 0.001 0.000 0.263 115 K C -0.364 176.317 176.600 0.135 0.000 0.932 115 K CA -0.160 56.176 56.287 0.081 0.000 0.838 115 K CB 2.013 34.553 32.500 0.066 0.000 1.366 115 K HN 1.046 nan 8.250 nan 0.000 0.425 116 G N 0.044 108.930 108.800 0.144 0.000 2.498 116 G HA2 0.779 4.739 3.960 0.001 0.000 0.312 116 G HA3 0.779 4.739 3.960 0.001 0.000 0.312 116 G C -1.022 173.993 174.900 0.191 0.000 1.230 116 G CA -0.700 44.541 45.100 0.234 0.000 0.968 116 G HN 0.695 nan 8.290 nan 0.000 0.481 117 G N -0.613 108.343 108.800 0.259 0.000 2.768 117 G HA2 0.538 4.498 3.960 0.001 0.000 0.297 117 G HA3 0.538 4.498 3.960 0.001 0.000 0.297 117 G C -1.397 173.631 174.900 0.213 0.000 1.430 117 G CA -0.575 44.675 45.100 0.250 0.000 1.030 117 G HN 0.649 nan 8.290 nan 0.000 0.553 118 I N 1.566 122.199 120.570 0.105 0.000 2.466 118 I HA 0.264 4.434 4.170 0.001 0.000 0.289 118 I C -0.082 176.060 176.117 0.041 0.000 1.026 118 I CA -1.185 60.082 61.300 -0.055 0.000 1.078 118 I CB 2.473 40.192 38.000 -0.468 0.000 1.249 118 I HN 0.164 nan 8.210 nan 0.000 0.429 119 V N 5.937 125.905 119.914 0.090 0.000 2.364 119 V HA 0.155 4.275 4.120 0.001 0.000 0.252 119 V C 0.189 176.380 176.094 0.162 0.000 1.075 119 V CA -0.107 62.282 62.300 0.148 0.000 1.033 119 V CB -0.686 31.229 31.823 0.152 0.000 1.116 119 V HN 0.938 nan 8.190 nan 0.000 0.488 120 C N 1.621 120.999 119.300 0.130 0.000 3.306 120 C HA 0.643 5.104 4.460 0.001 0.000 0.335 120 C C -1.181 173.867 174.990 0.096 0.000 1.382 120 C CA -0.887 58.220 59.018 0.149 0.000 1.254 120 C CB 2.033 29.763 27.740 -0.017 0.000 1.555 120 C HN 0.589 nan 8.230 nan 0.000 0.463 121 D N 1.427 121.875 120.400 0.079 0.000 2.438 121 D HA 0.445 5.086 4.640 0.001 0.000 0.257 121 D C -1.764 174.533 176.300 -0.004 0.000 1.148 121 D CA -1.567 52.444 54.000 0.017 0.000 0.902 121 D CB 1.748 42.536 40.800 -0.019 0.000 1.062 121 D HN 0.339 nan 8.370 nan 0.000 0.518 122 P HA -0.102 nan 4.420 nan 0.000 0.217 122 P C 1.132 178.385 177.300 -0.078 0.000 1.148 122 P CA 0.921 64.028 63.100 0.012 0.000 0.828 122 P CB 0.324 32.067 31.700 0.073 0.000 0.783 123 R N -0.707 119.675 120.500 -0.196 0.000 2.241 123 R HA -0.072 4.268 4.340 0.001 0.000 0.224 123 R C 0.832 177.087 176.300 -0.074 0.000 1.101 123 R CA 1.084 57.076 56.100 -0.180 0.000 0.995 123 R CB -0.408 29.737 30.300 -0.258 0.000 0.870 123 R HN 0.268 nan 8.270 nan 0.000 0.463 124 D N -0.678 119.698 120.400 -0.041 0.000 2.398 124 D HA 0.112 4.753 4.640 0.001 0.000 0.210 124 D C 0.231 176.544 176.300 0.023 0.000 1.094 124 D CA 0.369 54.366 54.000 -0.005 0.000 0.839 124 D CB 0.479 41.280 40.800 0.002 0.000 0.963 124 D HN 0.127 nan 8.370 nan 0.000 0.506 125 M N 0.586 120.202 119.600 0.026 0.000 2.423 125 M HA 0.233 4.713 4.480 0.001 0.000 0.335 125 M C 0.735 177.072 176.300 0.061 0.000 1.177 125 M CA -0.591 54.734 55.300 0.042 0.000 1.038 125 M CB 2.145 34.757 32.600 0.019 0.000 1.641 125 M HN -0.212 nan 8.290 nan 0.000 0.455 126 S N 1.051 116.792 115.700 0.069 0.000 2.655 126 S HA 0.294 4.765 4.470 0.001 0.000 0.265 126 S C 0.734 175.435 174.600 0.168 0.000 1.240 126 S CA -0.510 57.759 58.200 0.115 0.000 0.986 126 S CB 0.571 63.827 63.200 0.092 0.000 0.985 126 S HN 0.709 nan 8.310 nan 0.000 0.562 127 F N 1.041 121.030 119.950 0.065 0.000 2.102 127 F HA -0.009 4.519 4.527 0.001 0.000 0.298 127 F C 2.804 178.625 175.800 0.035 0.000 1.105 127 F CA 1.506 59.585 58.000 0.133 0.000 1.239 127 F CB -0.057 39.035 39.000 0.154 0.000 0.991 127 F HN 0.543 nan 8.300 nan 0.000 0.474 128 R N -0.050 120.510 120.500 0.100 0.000 2.148 128 R HA -0.112 4.229 4.340 0.001 0.000 0.223 128 R C 1.944 178.135 176.300 -0.181 0.000 1.088 128 R CA 1.318 57.359 56.100 -0.098 0.000 0.985 128 R CB -0.299 29.991 30.300 -0.017 0.000 0.880 128 R HN 0.432 nan 8.270 nan 0.000 0.451 129 E N 0.673 120.816 120.200 -0.095 0.000 2.072 129 E HA -0.117 4.234 4.350 0.001 0.000 0.190 129 E C 1.949 178.441 176.600 -0.179 0.000 0.982 129 E CA 0.775 57.114 56.400 -0.102 0.000 0.803 129 E CB 0.017 29.702 29.700 -0.025 0.000 0.755 129 E HN 0.244 nan 8.360 nan 0.000 0.453 130 L N 1.031 122.164 121.223 -0.151 0.000 2.131 130 L HA -0.196 4.145 4.340 0.001 0.000 0.210 130 L C 2.604 179.362 176.870 -0.187 0.000 1.092 130 L CA 1.094 55.880 54.840 -0.089 0.000 0.759 130 L CB -0.224 41.886 42.059 0.085 0.000 0.903 130 L HN 0.203 nan 8.230 nan 0.000 0.435 131 E N 0.355 120.161 120.200 -0.656 0.000 2.047 131 E HA -0.220 4.131 4.350 0.001 0.000 0.191 131 E C 2.332 178.621 176.600 -0.518 0.000 0.987 131 E CA 0.906 56.616 56.400 -1.150 0.000 0.799 131 E CB 0.105 28.629 29.700 -1.960 0.000 0.752 131 E HN 0.358 nan 8.360 nan 0.000 0.449 132 R N 0.161 120.435 120.500 -0.377 0.000 2.083 132 R HA -0.183 4.157 4.340 0.001 0.000 0.237 132 R C 2.590 178.795 176.300 -0.157 0.000 1.137 132 R CA 1.468 57.437 56.100 -0.217 0.000 0.951 132 R CB -0.507 29.701 30.300 -0.153 0.000 0.851 132 R HN 0.234 nan 8.270 nan 0.000 0.434 133 L N 0.737 121.836 121.223 -0.207 0.000 2.046 133 L HA -0.135 4.205 4.340 0.001 0.000 0.208 133 L C 1.972 178.792 176.870 -0.084 0.000 1.077 133 L CA 1.848 56.538 54.840 -0.250 0.000 0.747 133 L CB -0.494 41.231 42.059 -0.556 0.000 0.896 133 L HN 0.004 nan 8.230 nan 0.000 0.432 134 S N -0.270 115.441 115.700 0.019 0.000 2.359 134 S HA -0.178 4.292 4.470 0.001 0.000 0.224 134 S C 1.986 176.714 174.600 0.214 0.000 1.035 134 S CA 1.532 59.864 58.200 0.221 0.000 1.018 134 S CB -0.349 63.065 63.200 0.357 0.000 0.876 134 S HN 0.479 nan 8.310 nan 0.000 0.448 135 R N 0.555 121.110 120.500 0.090 0.000 2.075 135 R HA -0.031 4.309 4.340 0.001 0.000 0.232 135 R C 2.714 179.056 176.300 0.069 0.000 1.126 135 R CA 1.177 57.322 56.100 0.075 0.000 0.963 135 R CB -0.826 29.464 30.300 -0.017 0.000 0.858 135 R HN 0.481 nan 8.270 nan 0.000 0.435 136 G N 0.268 109.092 108.800 0.040 0.000 2.442 136 G HA2 -0.332 3.628 3.960 0.001 0.000 0.219 136 G HA3 -0.332 3.628 3.960 0.001 0.000 0.219 136 G C 1.246 176.191 174.900 0.076 0.000 1.141 136 G CA 0.659 45.779 45.100 0.035 0.000 0.763 136 G HN 0.336 nan 8.290 nan 0.000 0.554 137 Y N 1.104 121.409 120.300 0.007 0.000 2.145 137 Y HA -0.128 4.422 4.550 0.001 0.000 0.286 137 Y C 2.857 178.812 175.900 0.091 0.000 1.145 137 Y CA 1.675 59.799 58.100 0.040 0.000 1.148 137 Y CB -0.288 38.215 38.460 0.071 0.000 0.981 137 Y HN 0.042 nan 8.280 nan 0.000 0.507 138 V N 0.589 120.627 119.914 0.208 0.000 2.343 138 V HA -0.298 3.823 4.120 0.001 0.000 0.247 138 V C 2.386 178.480 176.094 0.000 0.000 1.051 138 V CA 2.218 64.604 62.300 0.143 0.000 1.036 138 V CB -0.602 31.363 31.823 0.236 0.000 0.654 138 V HN 0.324 nan 8.190 nan 0.000 0.451 139 R N -0.007 120.488 120.500 -0.009 0.000 2.105 139 R HA -0.144 4.197 4.340 0.001 0.000 0.239 139 R C 2.379 178.635 176.300 -0.072 0.000 1.135 139 R CA 1.506 57.575 56.100 -0.052 0.000 0.967 139 R CB -0.513 29.765 30.300 -0.038 0.000 0.861 139 R HN 0.556 nan 8.270 nan 0.000 0.442 140 A N 1.155 123.921 122.820 -0.089 0.000 1.929 140 A HA -0.082 4.239 4.320 0.001 0.000 0.216 140 A C 2.004 179.507 177.584 -0.135 0.000 1.176 140 A CA 1.309 53.277 52.037 -0.114 0.000 0.628 140 A CB -0.328 18.590 19.000 -0.137 0.000 0.816 140 A HN 0.489 nan 8.150 nan 0.000 0.444 141 I N -2.442 118.023 120.570 -0.175 0.000 4.082 141 I HA 0.113 4.284 4.170 0.001 0.000 0.337 141 I C 1.759 177.864 176.117 -0.021 0.000 1.352 141 I CA 1.001 62.223 61.300 -0.130 0.000 1.097 141 I CB 0.036 37.897 38.000 -0.232 0.000 1.048 141 I HN 0.211 nan 8.210 nan 0.000 0.393 142 S N 1.373 117.057 115.700 -0.027 0.000 2.392 142 S HA -0.304 4.167 4.470 0.001 0.000 0.232 142 S C 1.820 176.443 174.600 0.038 0.000 1.041 142 S CA 1.774 59.978 58.200 0.006 0.000 1.026 142 S CB -0.836 62.268 63.200 -0.160 0.000 0.845 142 S HN 0.708 nan 8.310 nan 0.000 0.465 143 Q N 0.890 120.691 119.800 0.001 0.000 2.234 143 Q HA -0.004 4.336 4.340 0.001 0.000 0.206 143 Q C 2.115 178.158 176.000 0.072 0.000 0.980 143 Q CA 1.638 57.451 55.803 0.017 0.000 0.869 143 Q CB -0.497 28.239 28.738 -0.002 0.000 0.912 143 Q HN 0.998 nan 8.270 nan 0.000 0.436 144 I N -3.528 117.106 120.570 0.107 0.000 4.025 144 I HA 0.226 4.396 4.170 0.001 0.000 0.336 144 I C 0.379 176.636 176.117 0.233 0.000 1.390 144 I CA -0.620 60.786 61.300 0.177 0.000 1.099 144 I CB 0.653 38.773 38.000 0.202 0.000 1.049 144 I HN -0.154 nan 8.210 nan 0.000 0.394 145 V N -1.005 119.038 119.914 0.215 0.000 3.181 145 V HA 1.089 5.209 4.120 0.001 0.000 0.314 145 V C 0.113 176.314 176.094 0.179 0.000 1.173 145 V CA -0.029 62.406 62.300 0.224 0.000 1.052 145 V CB 0.930 32.950 31.823 0.328 0.000 1.123 145 V HN 0.454 nan 8.190 nan 0.000 0.454 146 G N -0.102 108.761 108.800 0.105 0.000 2.339 146 G HA2 0.234 4.194 3.960 0.001 0.000 0.381 146 G HA3 0.234 4.194 3.960 0.001 0.000 0.381 146 G C -2.827 172.164 174.900 0.152 0.000 1.400 146 G CA -0.006 45.053 45.100 -0.068 0.000 1.002 146 G HN 0.599 nan 8.290 nan 0.000 0.633 147 P HA -0.070 nan 4.420 nan 0.000 0.218 147 P C 1.769 179.346 177.300 0.461 0.000 1.146 147 P CA 2.769 66.085 63.100 0.360 0.000 0.813 147 P CB 0.089 31.960 31.700 0.284 0.000 0.778 148 T N -6.205 108.536 114.554 0.312 0.000 3.044 148 T HA 0.285 4.636 4.350 0.001 0.000 0.260 148 T C 1.288 176.101 174.700 0.187 0.000 1.019 148 T CA -0.028 62.249 62.100 0.295 0.000 0.921 148 T CB 0.050 69.057 68.868 0.232 0.000 1.053 148 T HN 0.061 nan 8.240 nan 0.000 0.533 149 K N 0.352 120.828 120.400 0.126 0.000 2.353 149 K HA 0.268 4.589 4.320 0.001 0.000 0.206 149 K C -0.594 175.943 176.600 -0.105 0.000 1.191 149 K CA 0.215 56.517 56.287 0.026 0.000 0.897 149 K CB 0.609 33.143 32.500 0.057 0.000 1.283 149 K HN 0.199 nan 8.250 nan 0.000 0.477 150 D N 0.356 120.716 120.400 -0.066 0.000 2.548 150 D HA 0.126 4.767 4.640 0.001 0.000 0.214 150 D C -1.819 174.435 176.300 -0.077 0.000 1.345 150 D CA -0.304 53.614 54.000 -0.136 0.000 0.945 150 D CB 1.695 42.430 40.800 -0.108 0.000 1.499 150 D HN -0.215 nan 8.370 nan 0.000 0.579 151 V N 5.733 125.503 119.914 -0.240 0.000 2.293 151 V HA 0.461 4.582 4.120 0.001 0.000 0.275 151 V C -1.937 173.967 176.094 -0.316 0.000 1.021 151 V CA -1.349 60.774 62.300 -0.295 0.000 0.815 151 V CB 1.063 32.652 31.823 -0.389 0.000 1.025 151 V HN 0.452 nan 8.190 nan 0.000 0.448 152 P HA 0.623 nan 4.420 nan 0.000 0.277 152 P C -0.386 176.765 177.300 -0.248 0.000 1.276 152 P CA -0.096 62.863 63.100 -0.236 0.000 0.788 152 P CB 0.903 32.486 31.700 -0.195 0.000 1.114 153 A N -1.072 121.642 122.820 -0.177 0.000 2.536 153 A HA 0.714 5.034 4.320 0.001 0.000 0.293 153 A C -2.971 174.523 177.584 -0.150 0.000 1.119 153 A CA -1.391 50.552 52.037 -0.157 0.000 0.654 153 A CB 0.407 19.330 19.000 -0.128 0.000 1.291 153 A HN 0.240 nan 8.150 nan 0.000 0.439 154 P HA 0.465 nan 4.420 nan 0.000 0.276 154 P C -0.719 176.491 177.300 -0.151 0.000 1.244 154 P CA 0.122 63.120 63.100 -0.170 0.000 0.801 154 P CB 0.924 32.533 31.700 -0.152 0.000 1.006 155 D N -0.713 119.584 120.400 -0.172 0.000 3.455 155 D HA 0.095 4.735 4.640 0.001 0.000 0.320 155 D C 1.387 177.583 176.300 -0.174 0.000 1.401 155 D CA -0.453 53.457 54.000 -0.150 0.000 0.982 155 D CB 0.863 41.591 40.800 -0.120 0.000 1.397 155 D HN -0.050 nan 8.370 nan 0.000 0.607 156 V N 0.387 120.181 119.914 -0.201 0.000 2.262 156 V HA -0.308 3.812 4.120 0.001 0.000 0.254 156 V C 1.452 177.328 176.094 -0.362 0.000 1.050 156 V CA 2.064 64.158 62.300 -0.342 0.000 1.080 156 V CB -0.516 31.062 31.823 -0.409 0.000 0.711 156 V HN 0.420 nan 8.190 nan 0.000 0.479 157 F N 0.415 120.352 119.950 -0.023 0.000 2.850 157 F HA 0.310 4.838 4.527 0.001 0.000 0.306 157 F C 0.708 176.375 175.800 -0.220 0.000 1.162 157 F CA -0.373 57.601 58.000 -0.043 0.000 1.327 157 F CB -0.227 38.816 39.000 0.072 0.000 0.953 157 F HN 0.275 nan 8.300 nan 0.000 0.507 158 T N -1.594 112.840 114.554 -0.200 0.000 2.918 158 T HA 0.741 5.092 4.350 0.001 0.000 0.286 158 T C -0.240 174.319 174.700 -0.235 0.000 1.026 158 T CA -0.599 61.257 62.100 -0.407 0.000 1.031 158 T CB 2.722 71.188 68.868 -0.671 0.000 1.046 158 T HN 0.169 nan 8.240 nan 0.000 0.479 159 N N -0.423 118.136 118.700 -0.235 0.000 3.278 159 N HA 0.355 5.096 4.740 0.001 0.000 0.307 159 N C 1.170 176.560 175.510 -0.199 0.000 1.551 159 N CA -0.338 52.607 53.050 -0.174 0.000 0.794 159 N CB 0.502 38.914 38.487 -0.125 0.000 1.770 159 N HN 0.579 nan 8.380 nan 0.000 0.612 160 S N -1.514 114.084 115.700 -0.169 0.000 2.399 160 S HA -0.251 4.220 4.470 0.001 0.000 0.231 160 S C 1.621 176.070 174.600 -0.251 0.000 1.022 160 S CA 1.575 59.671 58.200 -0.173 0.000 0.983 160 S CB -0.470 62.652 63.200 -0.130 0.000 0.803 160 S HN 0.634 nan 8.310 nan 0.000 0.480 161 Q N 1.611 121.209 119.800 -0.337 0.000 2.046 161 Q HA 0.090 4.430 4.340 0.001 0.000 0.200 161 Q C 1.923 177.421 176.000 -0.838 0.000 0.975 161 Q CA 1.837 57.270 55.803 -0.617 0.000 0.836 161 Q CB -0.704 27.641 28.738 -0.656 0.000 0.896 161 Q HN 0.716 nan 8.270 nan 0.000 0.428 162 I N -0.208 120.036 120.570 -0.543 0.000 2.208 162 I HA -0.292 3.878 4.170 0.001 0.000 0.245 162 I C 2.045 178.100 176.117 -0.104 0.000 1.097 162 I CA 0.964 62.123 61.300 -0.234 0.000 1.363 162 I CB -0.348 37.520 38.000 -0.219 0.000 1.051 162 I HN 0.306 nan 8.210 nan 0.000 0.413 163 M N 0.455 119.956 119.600 -0.166 0.000 2.108 163 M HA -0.198 4.282 4.480 0.001 0.000 0.261 163 M C 2.637 178.913 176.300 -0.039 0.000 1.066 163 M CA 2.081 57.322 55.300 -0.100 0.000 1.107 163 M CB -1.524 30.996 32.600 -0.133 0.000 1.356 163 M HN 0.323 nan 8.290 nan 0.000 0.406 164 A N -0.003 122.741 122.820 -0.126 0.000 1.865 164 A HA -0.196 4.124 4.320 0.001 0.000 0.217 164 A C 1.988 179.621 177.584 0.082 0.000 1.191 164 A CA 1.553 53.542 52.037 -0.080 0.000 0.623 164 A CB -1.121 17.752 19.000 -0.213 0.000 0.826 164 A HN 0.568 nan 8.150 nan 0.000 0.444 165 W N -0.265 121.052 121.300 0.030 0.000 2.317 165 W HA -0.188 4.473 4.660 0.001 0.000 0.318 165 W C 2.577 179.158 176.519 0.104 0.000 1.227 165 W CA 1.317 58.688 57.345 0.044 0.000 1.269 165 W CB -1.310 28.154 29.460 0.006 0.000 1.155 165 W HN 0.328 nan 8.180 nan 0.000 0.484 166 M N -0.835 118.995 119.600 0.384 0.000 2.108 166 M HA -0.263 4.218 4.480 0.001 0.000 0.261 166 M C 2.306 178.895 176.300 0.482 0.000 1.066 166 M CA 1.625 57.174 55.300 0.415 0.000 1.107 166 M CB -0.781 32.060 32.600 0.402 0.000 1.356 166 M HN -0.108 nan 8.290 nan 0.000 0.406 167 M N 0.493 120.322 119.600 0.382 0.000 2.086 167 M HA -0.223 4.258 4.480 0.001 0.000 0.261 167 M C 1.458 177.930 176.300 0.288 0.000 1.067 167 M CA 2.207 57.744 55.300 0.395 0.000 1.116 167 M CB -0.781 31.955 32.600 0.227 0.000 1.348 167 M HN 0.215 nan 8.290 nan 0.000 0.407 168 D N -0.129 120.406 120.400 0.226 0.000 2.104 168 D HA -0.250 4.391 4.640 0.001 0.000 0.194 168 D C 1.819 178.195 176.300 0.127 0.000 0.994 168 D CA 1.854 55.954 54.000 0.166 0.000 0.830 168 D CB -0.004 40.905 40.800 0.182 0.000 0.959 168 D HN 0.405 nan 8.370 nan 0.000 0.452 169 E N -0.930 119.362 120.200 0.153 0.000 2.051 169 E HA -0.220 4.131 4.350 0.001 0.000 0.192 169 E C 1.924 178.523 176.600 -0.002 0.000 0.991 169 E CA 1.150 57.596 56.400 0.076 0.000 0.799 169 E CB -0.695 29.070 29.700 0.107 0.000 0.748 169 E HN 0.555 nan 8.360 nan 0.000 0.449 170 Y N 0.381 120.622 120.300 -0.099 0.000 2.224 170 Y HA -0.189 4.361 4.550 0.001 0.000 0.289 170 Y C 2.366 178.107 175.900 -0.264 0.000 1.146 170 Y CA 1.944 59.852 58.100 -0.320 0.000 1.182 170 Y CB -0.215 37.779 38.460 -0.776 0.000 0.983 170 Y HN 0.036 nan 8.280 nan 0.000 0.524 171 S N -0.115 115.589 115.700 0.007 0.000 2.382 171 S HA -0.211 4.260 4.470 0.001 0.000 0.228 171 S C 1.913 176.402 174.600 -0.186 0.000 1.027 171 S CA 1.362 59.508 58.200 -0.089 0.000 0.991 171 S CB -0.337 62.882 63.200 0.033 0.000 0.823 171 S HN 0.311 nan 8.310 nan 0.000 0.469 172 R N 1.410 121.833 120.500 -0.128 0.000 2.096 172 R HA 0.121 4.461 4.340 0.001 0.000 0.235 172 R C 1.899 178.083 176.300 -0.194 0.000 1.127 172 R CA 1.238 57.265 56.100 -0.120 0.000 0.968 172 R CB -0.676 29.580 30.300 -0.072 0.000 0.861 172 R HN 0.447 nan 8.270 nan 0.000 0.440 173 I N 0.124 120.513 120.570 -0.302 0.000 2.286 173 I HA -0.210 3.961 4.170 0.001 0.000 0.245 173 I C 1.232 177.110 176.117 -0.398 0.000 1.104 173 I CA 1.355 62.440 61.300 -0.359 0.000 1.397 173 I CB -0.208 37.503 38.000 -0.482 0.000 1.072 173 I HN 0.116 nan 8.210 nan 0.000 0.417 174 D N 0.613 120.675 120.400 -0.564 0.000 2.269 174 D HA -0.111 4.530 4.640 0.001 0.000 0.208 174 D C 0.628 176.691 176.300 -0.395 0.000 0.963 174 D CA 0.606 54.245 54.000 -0.602 0.000 0.864 174 D CB -0.013 40.121 40.800 -1.111 0.000 0.936 174 D HN 0.276 nan 8.370 nan 0.000 0.505 175 E N -1.589 118.445 120.200 -0.277 0.000 2.957 175 E HA -0.219 4.131 4.350 0.001 0.000 0.287 175 E C -0.710 175.947 176.600 0.095 0.000 0.976 175 E CA 0.238 56.602 56.400 -0.060 0.000 0.907 175 E CB -1.672 28.043 29.700 0.025 0.000 1.456 175 E HN 0.404 nan 8.360 nan 0.000 0.421 176 F N -2.703 117.255 119.950 0.013 0.000 2.703 176 F HA 0.415 4.943 4.527 0.001 0.000 0.308 176 F C -0.432 175.408 175.800 0.067 0.000 1.126 176 F CA -1.439 56.583 58.000 0.037 0.000 0.959 176 F CB 0.683 39.704 39.000 0.036 0.000 1.297 176 F HN -0.314 nan 8.300 nan 0.000 0.441 177 N N 1.822 120.707 118.700 0.308 0.000 2.365 177 N HA 0.056 4.796 4.740 0.001 0.000 0.265 177 N C -0.661 175.039 175.510 0.317 0.000 1.288 177 N CA 0.564 53.754 53.050 0.233 0.000 0.869 177 N CB 0.760 39.362 38.487 0.192 0.000 1.071 177 N HN 0.608 nan 8.380 nan 0.000 0.480 178 S N 3.788 119.618 115.700 0.216 0.000 2.060 178 S HA 0.230 4.701 4.470 0.001 0.000 0.156 178 S C -1.676 173.070 174.600 0.244 0.000 1.690 178 S CA -0.998 57.358 58.200 0.261 0.000 1.238 178 S CB 1.525 64.876 63.200 0.252 0.000 1.150 178 S HN 0.403 nan 8.310 nan 0.000 0.437 179 P HA -0.047 nan 4.420 nan 0.000 0.217 179 P C 1.636 179.026 177.300 0.150 0.000 1.150 179 P CA 0.816 64.010 63.100 0.157 0.000 0.832 179 P CB 0.002 31.790 31.700 0.146 0.000 0.787 180 G N -1.324 107.563 108.800 0.146 0.000 2.776 180 G HA2 -0.213 3.748 3.960 0.001 0.000 0.209 180 G HA3 -0.213 3.748 3.960 0.001 0.000 0.209 180 G C 1.071 176.145 174.900 0.289 0.000 1.145 180 G CA -0.182 45.019 45.100 0.169 0.000 0.791 180 G HN 0.184 nan 8.290 nan 0.000 0.530 181 F N 0.470 120.437 119.950 0.028 0.000 2.186 181 F HA 0.332 4.859 4.527 0.001 0.000 0.299 181 F C 0.581 176.336 175.800 -0.073 0.000 1.090 181 F CA -0.122 57.787 58.000 -0.152 0.000 1.307 181 F CB 0.176 38.894 39.000 -0.470 0.000 1.019 181 F HN 0.025 nan 8.300 nan 0.000 0.489 182 I N 0.672 120.979 120.570 -0.438 0.000 2.692 182 I HA 0.277 4.448 4.170 0.001 0.000 0.293 182 I C -0.478 175.521 176.117 -0.196 0.000 1.200 182 I CA -0.522 60.443 61.300 -0.559 0.000 1.036 182 I CB 1.844 39.347 38.000 -0.828 0.000 1.258 182 I HN 0.146 nan 8.210 nan 0.000 0.421 183 T N 1.809 116.272 114.554 -0.151 0.000 2.910 183 T HA 0.660 5.011 4.350 0.001 0.000 0.279 183 T C 0.785 175.434 174.700 -0.084 0.000 0.989 183 T CA 0.049 62.112 62.100 -0.060 0.000 0.968 183 T CB 1.482 70.345 68.868 -0.007 0.000 1.135 183 T HN 1.384 nan 8.240 nan 0.000 0.562 184 G N 0.534 109.301 108.800 -0.056 0.000 2.147 184 G HA2 -0.210 3.750 3.960 0.001 0.000 0.244 184 G HA3 -0.210 3.750 3.960 0.001 0.000 0.244 184 G C -0.080 174.770 174.900 -0.083 0.000 1.005 184 G CA 0.205 45.263 45.100 -0.071 0.000 0.713 184 G HN 0.891 nan 8.290 nan 0.000 0.515 185 K N 0.470 120.827 120.400 -0.070 0.000 2.168 185 K HA 0.410 4.731 4.320 0.001 0.000 0.258 185 K C -2.190 174.357 176.600 -0.088 0.000 1.010 185 K CA -1.666 54.574 56.287 -0.078 0.000 0.929 185 K CB 0.578 33.046 32.500 -0.053 0.000 0.998 185 K HN 0.042 nan 8.250 nan 0.000 0.479 186 P HA -0.017 nan 4.420 nan 0.000 0.269 186 P C 0.571 177.799 177.300 -0.121 0.000 1.215 186 P CA 0.048 63.089 63.100 -0.100 0.000 0.780 186 P CB 0.461 32.102 31.700 -0.097 0.000 0.898 187 L N 2.084 123.227 121.223 -0.132 0.000 2.043 187 L HA -0.194 4.146 4.340 0.001 0.000 0.212 187 L C 2.215 178.948 176.870 -0.229 0.000 1.075 187 L CA 1.628 56.348 54.840 -0.201 0.000 0.752 187 L CB -0.925 41.023 42.059 -0.184 0.000 0.891 187 L HN 0.295 nan 8.230 nan 0.000 0.432 188 V N -2.901 116.918 119.914 -0.157 0.000 2.759 188 V HA -0.167 3.954 4.120 0.001 0.000 0.256 188 V C 1.753 177.759 176.094 -0.147 0.000 1.080 188 V CA 1.263 63.476 62.300 -0.144 0.000 1.101 188 V CB -0.598 31.174 31.823 -0.085 0.000 0.698 188 V HN 0.405 nan 8.190 nan 0.000 0.477 189 L N 1.215 122.357 121.223 -0.133 0.000 2.741 189 L HA 0.564 4.904 4.340 0.001 0.000 0.237 189 L C 1.518 178.321 176.870 -0.113 0.000 1.178 189 L CA 0.515 55.300 54.840 -0.091 0.000 0.973 189 L CB -0.162 41.870 42.059 -0.046 0.000 1.255 189 L HN 0.600 nan 8.230 nan 0.000 0.498 190 G N 0.112 108.757 108.800 -0.259 0.000 2.141 190 G HA2 -0.189 3.772 3.960 0.001 0.000 0.195 190 G HA3 -0.189 3.772 3.960 0.001 0.000 0.195 190 G C 0.491 175.325 174.900 -0.110 0.000 1.012 190 G CA -0.251 44.648 45.100 -0.335 0.000 0.696 190 G HN 0.489 nan 8.290 nan 0.000 0.508 191 G N -0.525 108.176 108.800 -0.164 0.000 2.653 191 G HA2 0.591 4.551 3.960 0.001 0.000 0.265 191 G HA3 0.591 4.551 3.960 0.001 0.000 0.265 191 G C 0.287 175.129 174.900 -0.097 0.000 1.237 191 G CA 0.765 45.808 45.100 -0.094 0.000 0.946 191 G HN 1.323 nan 8.290 nan 0.000 0.522 192 S N -1.500 114.164 115.700 -0.059 0.000 2.536 192 S HA 0.451 4.922 4.470 0.001 0.000 0.298 192 S C -0.277 174.301 174.600 -0.037 0.000 1.083 192 S CA -0.851 57.324 58.200 -0.041 0.000 0.995 192 S CB 0.644 63.875 63.200 0.052 0.000 1.058 192 S HN 0.523 nan 8.310 nan 0.000 0.488 193 H N 1.221 120.354 119.070 0.105 0.000 2.771 193 H HA 0.260 4.816 4.556 0.001 0.000 0.364 193 H C 1.473 176.879 175.328 0.130 0.000 1.133 193 H CA 1.523 57.632 56.048 0.100 0.000 1.423 193 H CB 0.443 30.271 29.762 0.110 0.000 1.425 193 H HN 1.174 nan 8.280 nan 0.000 0.606 194 G N 2.000 110.947 108.800 0.245 0.000 2.137 194 G HA2 -0.308 3.652 3.960 0.001 0.000 0.237 194 G HA3 -0.308 3.652 3.960 0.001 0.000 0.237 194 G C 1.328 176.304 174.900 0.127 0.000 1.002 194 G CA 0.555 45.767 45.100 0.186 0.000 0.702 194 G HN 0.607 nan 8.290 nan 0.000 0.515 195 R N 0.008 120.561 120.500 0.088 0.000 2.055 195 R HA 0.133 4.474 4.340 0.001 0.000 0.226 195 R C 2.320 178.617 176.300 -0.006 0.000 1.135 195 R CA 1.280 57.401 56.100 0.035 0.000 0.959 195 R CB -0.398 29.911 30.300 0.015 0.000 0.854 195 R HN 0.569 nan 8.270 nan 0.000 0.431 196 E N 0.907 121.106 120.200 -0.001 0.000 2.108 196 E HA -0.262 4.089 4.350 0.001 0.000 0.203 196 E C 1.210 177.751 176.600 -0.100 0.000 1.022 196 E CA 2.148 58.528 56.400 -0.034 0.000 0.823 196 E CB -0.018 29.682 29.700 0.000 0.000 0.744 196 E HN 0.389 nan 8.360 nan 0.000 0.456 197 S N -0.884 114.762 115.700 -0.090 0.000 2.556 197 S HA 0.370 4.841 4.470 0.001 0.000 0.216 197 S C 1.787 176.255 174.600 -0.220 0.000 0.970 197 S CA 0.262 58.322 58.200 -0.234 0.000 0.912 197 S CB 0.719 63.869 63.200 -0.082 0.000 0.790 197 S HN 0.442 nan 8.310 nan 0.000 0.504 198 A N 2.743 125.503 122.820 -0.101 0.000 1.869 198 A HA -0.145 4.175 4.320 0.001 0.000 0.218 198 A C 2.376 179.901 177.584 -0.098 0.000 1.203 198 A CA 2.587 54.593 52.037 -0.052 0.000 0.638 198 A CB -1.898 17.090 19.000 -0.020 0.000 0.831 198 A HN 0.538 nan 8.150 nan 0.000 0.450 199 T N 0.179 114.650 114.554 -0.138 0.000 2.643 199 T HA -0.025 4.325 4.350 0.001 0.000 0.264 199 T C 2.274 176.863 174.700 -0.185 0.000 1.045 199 T CA 2.071 64.090 62.100 -0.135 0.000 1.155 199 T CB -0.740 68.046 68.868 -0.136 0.000 0.863 199 T HN 0.690 nan 8.240 nan 0.000 0.420 200 A N 1.795 124.406 122.820 -0.348 0.000 1.884 200 A HA -0.235 4.085 4.320 0.001 0.000 0.219 200 A C 2.265 179.659 177.584 -0.318 0.000 1.197 200 A CA 2.079 53.827 52.037 -0.480 0.000 0.637 200 A CB -0.626 17.643 19.000 -1.219 0.000 0.827 200 A HN 0.474 nan 8.150 nan 0.000 0.450 201 K N -1.158 119.060 120.400 -0.303 0.000 2.103 201 K HA -0.124 4.197 4.320 0.001 0.000 0.207 201 K C 2.133 178.766 176.600 0.056 0.000 1.048 201 K CA 1.069 57.333 56.287 -0.038 0.000 0.930 201 K CB -0.489 32.045 32.500 0.057 0.000 0.716 201 K HN 0.511 nan 8.250 nan 0.000 0.444 202 G N 0.790 109.598 108.800 0.012 0.000 2.442 202 G HA2 -0.222 3.738 3.960 0.001 0.000 0.219 202 G HA3 -0.222 3.738 3.960 0.001 0.000 0.219 202 G C 1.537 176.470 174.900 0.054 0.000 1.141 202 G CA 0.761 45.887 45.100 0.044 0.000 0.763 202 G HN 0.104 nan 8.290 nan 0.000 0.554 203 V N 0.959 120.889 119.914 0.027 0.000 2.295 203 V HA -0.192 3.928 4.120 0.001 0.000 0.246 203 V C 3.155 179.300 176.094 0.084 0.000 1.049 203 V CA 2.381 64.710 62.300 0.050 0.000 1.024 203 V CB -1.044 30.794 31.823 0.024 0.000 0.648 203 V HN 0.389 nan 8.190 nan 0.000 0.447 204 T N 0.418 115.046 114.554 0.124 0.000 2.737 204 T HA -0.174 4.177 4.350 0.001 0.000 0.269 204 T C 1.769 176.548 174.700 0.132 0.000 1.040 204 T CA 1.879 64.106 62.100 0.210 0.000 1.142 204 T CB -0.335 68.818 68.868 0.475 0.000 0.861 204 T HN 0.382 nan 8.240 nan 0.000 0.456 205 I N 0.517 121.151 120.570 0.106 0.000 2.315 205 I HA -0.151 4.020 4.170 0.001 0.000 0.248 205 I C 2.565 178.641 176.117 -0.068 0.000 1.117 205 I CA 0.719 62.041 61.300 0.036 0.000 1.404 205 I CB -0.450 37.589 38.000 0.064 0.000 1.071 205 I HN 0.324 nan 8.210 nan 0.000 0.419 206 C N 0.691 119.980 119.300 -0.019 0.000 2.440 206 C HA -0.083 4.377 4.460 0.001 0.000 0.278 206 C C 2.728 177.623 174.990 -0.158 0.000 1.295 206 C CA 0.409 59.388 59.018 -0.065 0.000 1.738 206 C CB -0.760 27.091 27.740 0.185 0.000 1.987 206 C HN 0.425 nan 8.230 nan 0.000 0.492 207 I N 0.942 121.490 120.570 -0.035 0.000 2.142 207 I HA -0.224 3.947 4.170 0.001 0.000 0.240 207 I C 2.557 178.621 176.117 -0.088 0.000 1.078 207 I CA 1.605 62.894 61.300 -0.018 0.000 1.343 207 I CB -0.471 37.557 38.000 0.047 0.000 1.046 207 I HN 0.346 nan 8.210 nan 0.000 0.405 208 K N 0.328 120.675 120.400 -0.089 0.000 2.044 208 K HA -0.268 4.053 4.320 0.001 0.000 0.210 208 K C 2.121 178.591 176.600 -0.217 0.000 1.049 208 K CA 1.814 58.033 56.287 -0.113 0.000 0.927 208 K CB -0.211 32.241 32.500 -0.080 0.000 0.713 208 K HN 0.119 nan 8.250 nan 0.000 0.443 209 E N 0.618 120.589 120.200 -0.381 0.000 2.106 209 E HA -0.113 4.238 4.350 0.001 0.000 0.192 209 E C 1.748 177.934 176.600 -0.690 0.000 0.984 209 E CA 1.267 57.303 56.400 -0.607 0.000 0.806 209 E CB -0.109 29.020 29.700 -0.952 0.000 0.750 209 E HN 0.327 nan 8.360 nan 0.000 0.458 210 A N 0.655 123.088 122.820 -0.644 0.000 1.902 210 A HA -0.060 4.261 4.320 0.001 0.000 0.217 210 A C 2.404 179.931 177.584 -0.095 0.000 1.181 210 A CA 1.877 53.811 52.037 -0.172 0.000 0.623 210 A CB -0.972 18.077 19.000 0.082 0.000 0.818 210 A HN 0.347 nan 8.150 nan 0.000 0.443 211 A N 0.162 122.917 122.820 -0.107 0.000 1.873 211 A HA -0.253 4.067 4.320 0.001 0.000 0.218 211 A C 2.098 179.638 177.584 -0.073 0.000 1.193 211 A CA 2.077 54.077 52.037 -0.062 0.000 0.629 211 A CB -0.614 18.352 19.000 -0.058 0.000 0.826 211 A HN 0.546 nan 8.150 nan 0.000 0.447 212 K N -0.569 119.761 120.400 -0.116 0.000 2.113 212 K HA -0.188 4.133 4.320 0.001 0.000 0.208 212 K C 1.995 178.538 176.600 -0.096 0.000 1.047 212 K CA 1.584 57.809 56.287 -0.104 0.000 0.928 212 K CB -0.134 32.289 32.500 -0.128 0.000 0.716 212 K HN 0.267 nan 8.250 nan 0.000 0.446 213 K N 0.360 120.676 120.400 -0.140 0.000 2.148 213 K HA -0.052 4.268 4.320 0.001 0.000 0.204 213 K C 1.679 178.271 176.600 -0.014 0.000 1.050 213 K CA 0.964 57.161 56.287 -0.150 0.000 0.942 213 K CB 0.056 32.314 32.500 -0.403 0.000 0.724 213 K HN 0.042 nan 8.250 nan 0.000 0.446 214 R N 0.105 120.608 120.500 0.005 0.000 2.388 214 R HA 0.093 4.434 4.340 0.001 0.000 0.247 214 R C 0.388 176.701 176.300 0.022 0.000 0.931 214 R CA 0.316 56.440 56.100 0.040 0.000 1.082 214 R CB -0.266 30.067 30.300 0.054 0.000 1.135 214 R HN 0.388 nan 8.270 nan 0.000 0.525 215 G N 1.871 110.673 108.800 0.003 0.000 2.305 215 G HA2 -0.268 3.693 3.960 0.001 0.000 0.287 215 G HA3 -0.268 3.693 3.960 0.001 0.000 0.287 215 G C 0.088 174.988 174.900 -0.000 0.000 1.036 215 G CA 0.124 45.224 45.100 0.000 0.000 0.887 215 G HN 0.338 nan 8.290 nan 0.000 0.505 216 I N 0.796 121.363 120.570 -0.006 0.000 2.330 216 I HA 0.170 4.341 4.170 0.001 0.000 0.286 216 I C 0.197 176.306 176.117 -0.013 0.000 1.025 216 I CA -0.869 60.430 61.300 -0.003 0.000 1.197 216 I CB 1.025 39.028 38.000 0.005 0.000 1.358 216 I HN 0.023 nan 8.210 nan 0.000 0.467 217 D N 5.932 126.325 120.400 -0.012 0.000 2.493 217 D HA -0.006 4.634 4.640 0.001 0.000 0.240 217 D C 1.159 177.448 176.300 -0.018 0.000 1.142 217 D CA 0.179 54.168 54.000 -0.019 0.000 0.872 217 D CB 1.261 42.051 40.800 -0.016 0.000 1.173 217 D HN 0.345 nan 8.370 nan 0.000 0.467 218 I N 3.892 124.447 120.570 -0.026 0.000 2.439 218 I HA -0.200 3.970 4.170 0.001 0.000 0.251 218 I C 2.060 178.162 176.117 -0.025 0.000 1.139 218 I CA 0.947 62.233 61.300 -0.024 0.000 1.438 218 I CB -0.396 37.584 38.000 -0.034 0.000 1.085 218 I HN 0.426 nan 8.210 nan 0.000 0.427 219 K N 0.307 120.687 120.400 -0.032 0.000 2.281 219 K HA -0.121 4.200 4.320 0.001 0.000 0.203 219 K C 1.667 178.249 176.600 -0.031 0.000 1.046 219 K CA 1.288 57.551 56.287 -0.038 0.000 0.938 219 K CB -0.189 32.288 32.500 -0.039 0.000 0.737 219 K HN 0.434 nan 8.250 nan 0.000 0.458 220 G N -0.137 108.652 108.800 -0.018 0.000 3.342 220 G HA2 0.255 4.215 3.960 0.001 0.000 0.252 220 G HA3 0.255 4.215 3.960 0.001 0.000 0.252 220 G C -0.031 174.869 174.900 0.001 0.000 1.011 220 G CA -0.079 45.015 45.100 -0.011 0.000 0.869 220 G HN 0.237 nan 8.290 nan 0.000 0.514 221 A N 1.412 124.234 122.820 0.004 0.000 2.566 221 A HA 0.380 4.701 4.320 0.001 0.000 0.245 221 A C 0.576 178.177 177.584 0.028 0.000 1.056 221 A CA -0.019 52.027 52.037 0.016 0.000 0.757 221 A CB -0.005 19.004 19.000 0.015 0.000 0.979 221 A HN 0.390 nan 8.150 nan 0.000 0.508 222 R N 2.227 122.749 120.500 0.037 0.000 2.288 222 R HA 0.327 4.668 4.340 0.001 0.000 0.330 222 R C -0.920 175.417 176.300 0.062 0.000 1.069 222 R CA -0.223 55.907 56.100 0.050 0.000 0.941 222 R CB 0.378 30.715 30.300 0.062 0.000 0.998 222 R HN 0.439 nan 8.270 nan 0.000 0.452 223 V N 4.051 124.006 119.914 0.067 0.000 2.513 223 V HA 0.339 4.460 4.120 0.001 0.000 0.299 223 V C 0.018 176.165 176.094 0.089 0.000 1.035 223 V CA -0.847 61.499 62.300 0.077 0.000 0.889 223 V CB 2.130 34.003 31.823 0.083 0.000 0.988 223 V HN 0.412 nan 8.190 nan 0.000 0.440 224 V N 5.113 125.082 119.914 0.091 0.000 2.407 224 V HA 0.432 4.553 4.120 0.001 0.000 0.291 224 V C -0.379 175.773 176.094 0.098 0.000 1.018 224 V CA -0.526 61.832 62.300 0.096 0.000 0.842 224 V CB 1.968 33.847 31.823 0.092 0.000 0.996 224 V HN 0.627 nan 8.190 nan 0.000 0.426 225 V N 5.157 125.139 119.914 0.114 0.000 2.334 225 V HA 0.378 4.499 4.120 0.001 0.000 0.281 225 V C 0.121 176.292 176.094 0.129 0.000 1.016 225 V CA -0.489 61.887 62.300 0.128 0.000 0.832 225 V CB 1.397 33.322 31.823 0.170 0.000 0.999 225 V HN 0.926 nan 8.190 nan 0.000 0.439 226 Q N 3.367 123.227 119.800 0.100 0.000 2.286 226 Q HA 0.535 4.875 4.340 0.001 0.000 0.257 226 Q C 0.404 176.465 176.000 0.102 0.000 0.941 226 Q CA 0.554 56.412 55.803 0.091 0.000 0.912 226 Q CB 1.290 30.064 28.738 0.061 0.000 1.192 226 Q HN 1.180 nan 8.270 nan 0.000 0.410 227 G N 3.650 112.523 108.800 0.122 0.000 3.421 227 G HA2 -0.255 3.705 3.960 0.001 0.000 0.656 227 G HA3 -0.255 3.705 3.960 0.001 0.000 0.656 227 G C -0.879 174.142 174.900 0.201 0.000 1.007 227 G CA -0.431 44.746 45.100 0.130 0.000 0.811 227 G HN 0.640 nan 8.290 nan 0.000 0.433 228 F N 4.150 124.126 119.950 0.044 0.000 2.983 228 F HA 0.495 5.023 4.527 0.001 0.000 0.307 228 F C 1.470 177.295 175.800 0.041 0.000 1.218 228 F CA 0.160 58.185 58.000 0.042 0.000 1.323 228 F CB -0.008 39.015 39.000 0.039 0.000 0.989 228 F HN 0.637 nan 8.300 nan 0.000 0.509 229 G N 0.677 109.479 108.800 0.002 0.000 2.751 229 G HA2 -0.145 3.815 3.960 0.001 0.000 0.187 229 G HA3 -0.145 3.815 3.960 0.001 0.000 0.187 229 G C 1.175 176.007 174.900 -0.114 0.000 1.733 229 G CA 0.471 45.554 45.100 -0.029 0.000 0.898 229 G HN 0.344 nan 8.290 nan 0.000 0.408 230 N N -0.613 118.038 118.700 -0.081 0.000 2.591 230 N HA 0.087 4.827 4.740 0.001 0.000 0.200 230 N C 2.290 177.753 175.510 -0.080 0.000 1.040 230 N CA 0.669 53.669 53.050 -0.083 0.000 0.911 230 N CB 0.410 38.861 38.487 -0.059 0.000 1.259 230 N HN 0.275 nan 8.380 nan 0.000 0.438 231 A N 0.489 123.264 122.820 -0.075 0.000 1.975 231 A HA 0.189 4.509 4.320 0.001 0.000 0.215 231 A C 2.101 179.673 177.584 -0.020 0.000 1.170 231 A CA 1.510 53.502 52.037 -0.075 0.000 0.656 231 A CB -0.932 18.014 19.000 -0.090 0.000 0.821 231 A HN 0.392 nan 8.150 nan 0.000 0.449 232 G N 0.584 109.366 108.800 -0.030 0.000 2.453 232 G HA2 -0.239 3.721 3.960 0.001 0.000 0.215 232 G HA3 -0.239 3.721 3.960 0.001 0.000 0.215 232 G C 2.037 176.898 174.900 -0.064 0.000 1.201 232 G CA 2.032 47.135 45.100 0.005 0.000 0.784 232 G HN 0.847 nan 8.290 nan 0.000 0.545 233 S N -0.122 115.365 115.700 -0.356 0.000 2.365 233 S HA -0.302 4.169 4.470 0.001 0.000 0.225 233 S C 2.180 176.646 174.600 -0.224 0.000 1.039 233 S CA 1.805 59.568 58.200 -0.730 0.000 1.033 233 S CB -0.889 61.746 63.200 -0.941 0.000 0.887 233 S HN 0.528 nan 8.310 nan 0.000 0.447 234 Y N 2.298 122.467 120.300 -0.219 0.000 2.128 234 Y HA -0.069 4.482 4.550 0.001 0.000 0.284 234 Y C 2.194 178.038 175.900 -0.094 0.000 1.154 234 Y CA 1.783 59.790 58.100 -0.156 0.000 1.149 234 Y CB -0.385 37.952 38.460 -0.205 0.000 0.976 234 Y HN 0.220 nan 8.280 nan 0.000 0.505 235 L N -0.278 121.069 121.223 0.206 0.000 2.079 235 L HA -0.253 4.087 4.340 0.001 0.000 0.210 235 L C 2.787 179.762 176.870 0.175 0.000 1.081 235 L CA 1.098 56.055 54.840 0.195 0.000 0.752 235 L CB -0.922 41.228 42.059 0.151 0.000 0.896 235 L HN 0.369 nan 8.230 nan 0.000 0.433 236 A N 0.584 123.496 122.820 0.153 0.000 1.877 236 A HA -0.263 4.057 4.320 0.001 0.000 0.216 236 A C 2.322 180.013 177.584 0.180 0.000 1.186 236 A CA 2.051 54.207 52.037 0.199 0.000 0.620 236 A CB -0.434 18.767 19.000 0.336 0.000 0.822 236 A HN 0.337 nan 8.150 nan 0.000 0.443 237 K N -1.410 119.057 120.400 0.111 0.000 2.147 237 K HA -0.118 4.202 4.320 0.001 0.000 0.205 237 K C 1.498 178.200 176.600 0.170 0.000 1.049 237 K CA 1.582 57.933 56.287 0.106 0.000 0.936 237 K CB -0.480 32.010 32.500 -0.017 0.000 0.722 237 K HN 0.278 nan 8.250 nan 0.000 0.446 238 F N 0.456 120.342 119.950 -0.106 0.000 2.206 238 F HA -0.040 4.488 4.527 0.001 0.000 0.298 238 F C 1.960 177.759 175.800 -0.001 0.000 1.090 238 F CA 1.001 58.955 58.000 -0.077 0.000 1.323 238 F CB -0.145 38.829 39.000 -0.043 0.000 1.028 238 F HN 0.035 nan 8.300 nan 0.000 0.492 239 M N -1.201 118.515 119.600 0.192 0.000 2.123 239 M HA -0.174 4.307 4.480 0.001 0.000 0.263 239 M C 2.386 178.736 176.300 0.084 0.000 1.069 239 M CA 1.495 56.864 55.300 0.114 0.000 1.133 239 M CB -1.854 30.825 32.600 0.131 0.000 1.356 239 M HN 0.225 nan 8.290 nan 0.000 0.415 240 H N 0.435 119.524 119.070 0.033 0.000 2.422 240 H HA -0.158 4.399 4.556 0.001 0.000 0.298 240 H C 0.777 176.093 175.328 -0.020 0.000 1.098 240 H CA 1.727 57.781 56.048 0.011 0.000 1.315 240 H CB 0.263 30.041 29.762 0.028 0.000 1.382 240 H HN 0.269 nan 8.280 nan 0.000 0.523 241 D N 0.090 120.461 120.400 -0.049 0.000 2.277 241 D HA 0.020 4.661 4.640 0.001 0.000 0.208 241 D C 1.882 178.076 176.300 -0.177 0.000 0.962 241 D CA 0.904 54.819 54.000 -0.142 0.000 0.865 241 D CB -0.125 40.603 40.800 -0.119 0.000 0.939 241 D HN 0.428 nan 8.370 nan 0.000 0.510 242 A N -0.384 122.346 122.820 -0.150 0.000 2.238 242 A HA 0.450 4.770 4.320 0.001 0.000 0.208 242 A C 1.720 179.238 177.584 -0.111 0.000 1.177 242 A CA 0.916 52.870 52.037 -0.138 0.000 0.804 242 A CB -0.221 18.710 19.000 -0.115 0.000 0.823 242 A HN 0.221 nan 8.150 nan 0.000 0.482 243 G N -2.042 106.679 108.800 -0.133 0.000 2.141 243 G HA2 0.120 4.081 3.960 0.001 0.000 0.231 243 G HA3 0.120 4.081 3.960 0.001 0.000 0.231 243 G C 0.349 175.204 174.900 -0.074 0.000 0.984 243 G CA 0.222 45.247 45.100 -0.126 0.000 0.660 243 G HN 1.525 nan 8.290 nan 0.000 0.525 244 A N 0.008 122.805 122.820 -0.039 0.000 2.340 244 A HA 0.661 4.981 4.320 0.001 0.000 0.268 244 A C 0.645 178.248 177.584 0.030 0.000 1.100 244 A CA -0.049 51.990 52.037 0.004 0.000 0.803 244 A CB 0.410 19.429 19.000 0.031 0.000 1.043 244 A HN 0.343 nan 8.150 nan 0.000 0.488 245 K N 2.008 122.426 120.400 0.030 0.000 2.167 245 K HA 0.230 4.550 4.320 0.001 0.000 0.275 245 K C -0.654 175.977 176.600 0.053 0.000 1.103 245 K CA -0.156 56.155 56.287 0.039 0.000 0.963 245 K CB 0.302 32.808 32.500 0.010 0.000 1.243 245 K HN 0.441 nan 8.250 nan 0.000 0.407 246 V N 4.402 124.369 119.914 0.088 0.000 2.304 246 V HA -0.075 4.046 4.120 0.001 0.000 0.239 246 V C 1.326 177.436 176.094 0.026 0.000 1.201 246 V CA 0.346 62.692 62.300 0.078 0.000 1.254 246 V CB 0.204 32.089 31.823 0.103 0.000 1.335 246 V HN 0.565 nan 8.190 nan 0.000 0.491 247 V N 3.768 123.693 119.914 0.019 0.000 3.444 247 V HA 0.335 4.456 4.120 0.001 0.000 0.271 247 V C 1.057 177.149 176.094 -0.003 0.000 1.188 247 V CA 1.441 63.711 62.300 -0.049 0.000 1.168 247 V CB -0.268 31.544 31.823 -0.018 0.000 0.810 247 V HN 0.854 nan 8.190 nan 0.000 0.500 248 G N 0.129 108.962 108.800 0.056 0.000 2.752 248 G HA2 0.561 4.521 3.960 0.001 0.000 0.298 248 G HA3 0.561 4.521 3.960 0.001 0.000 0.298 248 G C -1.288 173.644 174.900 0.053 0.000 1.434 248 G CA -0.161 44.990 45.100 0.084 0.000 1.004 248 G HN 0.518 nan 8.290 nan 0.000 0.560 249 I N -1.002 119.569 120.570 0.003 0.000 3.174 249 I HA 0.969 5.139 4.170 0.001 0.000 0.313 249 I C -0.432 175.684 176.117 -0.000 0.000 1.155 249 I CA -1.234 60.067 61.300 0.001 0.000 0.977 249 I CB 2.619 40.516 38.000 -0.173 0.000 1.248 249 I HN 0.799 nan 8.210 nan 0.000 0.453 250 S N 0.896 116.635 115.700 0.066 0.000 2.533 250 S HA 0.585 5.056 4.470 0.001 0.000 0.271 250 S C -1.170 173.517 174.600 0.146 0.000 1.143 250 S CA -0.589 57.656 58.200 0.074 0.000 0.891 250 S CB 1.995 65.237 63.200 0.070 0.000 1.105 250 S HN 0.859 nan 8.310 nan 0.000 0.468 251 D N 2.702 123.191 120.400 0.150 0.000 2.871 251 D HA 0.639 5.279 4.640 0.001 0.000 0.223 251 D C 1.328 177.717 176.300 0.148 0.000 1.225 251 D CA 0.109 54.223 54.000 0.189 0.000 1.188 251 D CB -0.574 40.363 40.800 0.230 0.000 1.105 251 D HN 0.759 nan 8.370 nan 0.000 0.444 252 A N -1.952 120.988 122.820 0.200 0.000 2.303 252 A HA 0.197 4.518 4.320 0.001 0.000 0.217 252 A C 0.068 177.584 177.584 -0.114 0.000 1.205 252 A CA -0.040 52.023 52.037 0.043 0.000 0.875 252 A CB -0.357 18.645 19.000 0.004 0.000 0.910 252 A HN 0.406 nan 8.150 nan 0.000 0.501 253 Y N -0.097 120.220 120.300 0.028 0.000 2.699 253 Y HA 0.477 5.027 4.550 0.001 0.000 0.282 253 Y C 1.145 177.054 175.900 0.014 0.000 1.058 253 Y CA -0.113 57.999 58.100 0.020 0.000 1.194 253 Y CB 0.300 38.772 38.460 0.019 0.000 1.193 253 Y HN 0.459 nan 8.280 nan 0.000 0.562 254 G N -0.481 108.384 108.800 0.107 0.000 2.466 254 G HA2 0.290 4.251 3.960 0.001 0.000 0.316 254 G HA3 0.290 4.251 3.960 0.001 0.000 0.316 254 G C -0.381 174.556 174.900 0.062 0.000 1.270 254 G CA -0.553 44.589 45.100 0.070 0.000 0.982 254 G HN 0.662 nan 8.290 nan 0.000 0.506 255 G N -1.642 107.184 108.800 0.044 0.000 2.672 255 G HA2 0.762 4.723 3.960 0.001 0.000 0.292 255 G HA3 0.762 4.723 3.960 0.001 0.000 0.292 255 G C -1.588 173.329 174.900 0.028 0.000 1.375 255 G CA -0.733 44.386 45.100 0.033 0.000 0.890 255 G HN 0.941 nan 8.290 nan 0.000 0.476 256 L N 0.505 121.731 121.223 0.005 0.000 2.309 256 L HA 0.599 4.940 4.340 0.001 0.000 0.282 256 L C -0.736 176.186 176.870 0.087 0.000 1.036 256 L CA -0.940 53.905 54.840 0.010 0.000 0.806 256 L CB 1.475 43.489 42.059 -0.075 0.000 1.220 256 L HN 0.580 nan 8.230 nan 0.000 0.429 257 Y N 2.454 122.735 120.300 -0.032 0.000 2.462 257 Y HA 0.651 5.201 4.550 0.001 0.000 0.346 257 Y C -1.275 174.614 175.900 -0.019 0.000 0.976 257 Y CA -0.974 57.114 58.100 -0.020 0.000 1.044 257 Y CB 1.800 40.255 38.460 -0.008 0.000 1.230 257 Y HN 0.644 nan 8.280 nan 0.000 0.455 258 D N 7.398 127.319 120.400 -0.798 0.000 2.333 258 D HA 0.263 4.903 4.640 0.001 0.000 0.225 258 D C -2.582 173.326 176.300 -0.654 0.000 1.345 258 D CA -1.734 51.908 54.000 -0.598 0.000 0.971 258 D CB 2.056 42.700 40.800 -0.260 0.000 1.451 258 D HN 0.267 nan 8.370 nan 0.000 0.561 259 P HA -0.140 nan 4.420 nan 0.000 0.217 259 P C 1.017 178.210 177.300 -0.178 0.000 1.148 259 P CA 1.025 63.910 63.100 -0.359 0.000 0.828 259 P CB 0.425 32.041 31.700 -0.141 0.000 0.783 260 E N -0.795 119.314 120.200 -0.152 0.000 2.268 260 E HA 0.074 4.424 4.350 0.001 0.000 0.195 260 E C 1.156 177.717 176.600 -0.065 0.000 0.995 260 E CA 1.084 57.435 56.400 -0.082 0.000 0.836 260 E CB -0.533 29.128 29.700 -0.065 0.000 0.763 260 E HN 0.242 nan 8.360 nan 0.000 0.491 261 G N 0.793 109.535 108.800 -0.097 0.000 3.226 261 G HA2 -0.140 3.820 3.960 0.001 0.000 0.685 261 G HA3 -0.140 3.820 3.960 0.001 0.000 0.685 261 G C -0.732 174.141 174.900 -0.045 0.000 1.207 261 G CA -0.747 44.326 45.100 -0.046 0.000 0.877 261 G HN 0.060 nan 8.290 nan 0.000 0.585 262 L N 2.490 123.674 121.223 -0.066 0.000 2.360 262 L HA 0.268 4.608 4.340 0.001 0.000 0.276 262 L C 0.494 177.278 176.870 -0.143 0.000 1.121 262 L CA -0.749 54.029 54.840 -0.102 0.000 0.845 262 L CB 0.775 42.756 42.059 -0.130 0.000 1.143 262 L HN 0.742 nan 8.230 nan 0.000 0.452 263 D N 4.604 124.911 120.400 -0.154 0.000 2.398 263 D HA -0.026 4.615 4.640 0.001 0.000 0.250 263 D C 1.097 177.167 176.300 -0.384 0.000 1.287 263 D CA -0.410 53.417 54.000 -0.288 0.000 0.992 263 D CB 0.646 41.395 40.800 -0.084 0.000 1.071 263 D HN 0.252 nan 8.370 nan 0.000 0.514 264 I N 0.737 120.931 120.570 -0.627 0.000 2.800 264 I HA -0.154 4.017 4.170 0.001 0.000 0.266 264 I C 0.828 176.873 176.117 -0.119 0.000 1.249 264 I CA 0.575 61.717 61.300 -0.263 0.000 1.458 264 I CB -0.936 36.981 38.000 -0.139 0.000 1.093 264 I HN 0.323 nan 8.210 nan 0.000 0.466 296 D N 0.428 120.862 120.400 0.056 0.000 2.259 296 D HA 0.262 4.903 4.640 0.001 0.000 0.216 296 D C 0.266 176.596 176.300 0.051 0.000 0.961 296 D CA 1.338 55.367 54.000 0.048 0.000 0.878 296 D CB 0.348 41.172 40.800 0.040 0.000 1.009 296 D HN 0.655 nan 8.370 nan 0.000 0.490 297 I N 1.623 122.226 120.570 0.055 0.000 2.439 297 I HA 0.188 4.358 4.170 0.001 0.000 0.285 297 I C -1.120 175.036 176.117 0.065 0.000 1.021 297 I CA -0.897 60.439 61.300 0.059 0.000 1.091 297 I CB 2.554 40.589 38.000 0.057 0.000 1.242 297 I HN -0.199 nan 8.210 nan 0.000 0.439 298 L N 8.710 129.970 121.223 0.061 0.000 2.265 298 L HA 0.513 4.854 4.340 0.001 0.000 0.289 298 L C -0.660 176.247 176.870 0.061 0.000 1.033 298 L CA -0.265 54.611 54.840 0.060 0.000 0.814 298 L CB 1.413 43.502 42.059 0.049 0.000 1.203 298 L HN 0.338 nan 8.230 nan 0.000 0.423 299 V N 7.346 127.300 119.914 0.068 0.000 2.257 299 V HA 0.358 4.478 4.120 0.001 0.000 0.269 299 V C -2.163 173.967 176.094 0.059 0.000 1.040 299 V CA -1.418 60.921 62.300 0.066 0.000 0.813 299 V CB 0.772 32.642 31.823 0.078 0.000 1.065 299 V HN 0.699 nan 8.190 nan 0.000 0.457 300 P HA 0.228 nan 4.420 nan 0.000 0.268 300 P C 0.235 177.554 177.300 0.031 0.000 1.282 300 P CA 0.244 63.366 63.100 0.036 0.000 0.880 300 P CB 0.741 32.455 31.700 0.025 0.000 0.971 301 A N 2.886 125.729 122.820 0.038 0.000 2.827 301 A HA 0.638 4.958 4.320 0.001 0.000 0.300 301 A C 0.848 178.444 177.584 0.020 0.000 1.237 301 A CA 0.223 52.276 52.037 0.026 0.000 0.964 301 A CB -0.202 18.820 19.000 0.037 0.000 1.143 301 A HN 0.457 nan 8.150 nan 0.000 0.554 302 A N 0.219 123.048 122.820 0.016 0.000 2.751 302 A HA 0.825 5.145 4.320 0.001 0.000 0.201 302 A C 0.374 177.956 177.584 -0.003 0.000 1.619 302 A CA 0.296 52.340 52.037 0.013 0.000 1.607 302 A CB -0.205 18.808 19.000 0.023 0.000 1.580 302 A HN 0.808 nan 8.150 nan 0.000 0.499 303 I N -1.325 119.243 120.570 -0.003 0.000 3.205 303 I HA 0.583 4.753 4.170 0.001 0.000 0.310 303 I C -0.226 175.883 176.117 -0.013 0.000 1.089 303 I CA -0.834 60.459 61.300 -0.012 0.000 1.023 303 I CB 1.426 39.419 38.000 -0.011 0.000 1.269 303 I HN 0.743 nan 8.210 nan 0.000 0.512 304 E N 0.795 120.984 120.200 -0.018 0.000 2.373 304 E HA 0.246 4.596 4.350 0.001 0.000 0.263 304 E C -0.803 175.791 176.600 -0.010 0.000 1.073 304 E CA -0.463 55.927 56.400 -0.017 0.000 0.894 304 E CB 0.306 29.993 29.700 -0.021 0.000 1.008 304 E HN 0.800 nan 8.360 nan 0.000 0.420 305 N N 1.352 120.048 118.700 -0.007 0.000 2.780 305 N HA -0.171 4.569 4.740 0.001 0.000 0.247 305 N C 0.177 175.685 175.510 -0.003 0.000 1.076 305 N CA 0.193 53.241 53.050 -0.004 0.000 0.688 305 N CB -0.525 37.961 38.487 -0.003 0.000 0.957 305 N HN 0.531 nan 8.380 nan 0.000 0.551 306 Q N 0.020 119.818 119.800 -0.002 0.000 2.204 306 Q HA 0.205 4.546 4.340 0.001 0.000 0.198 306 Q C 0.764 176.763 176.000 -0.001 0.000 0.946 306 Q CA 0.896 56.698 55.803 -0.000 0.000 0.859 306 Q CB 0.541 29.281 28.738 0.004 0.000 0.946 306 Q HN 0.604 nan 8.270 nan 0.000 0.474 307 I N 2.694 123.261 120.570 -0.004 0.000 2.310 307 I HA 0.133 4.304 4.170 0.001 0.000 0.287 307 I C -0.019 176.089 176.117 -0.015 0.000 1.073 307 I CA -0.291 61.003 61.300 -0.010 0.000 1.216 307 I CB 0.734 38.726 38.000 -0.012 0.000 1.415 307 I HN -0.034 nan 8.210 nan 0.000 0.480 308 T N 0.077 114.623 114.554 -0.014 0.000 2.942 308 T HA 0.234 4.585 4.350 0.001 0.000 0.289 308 T C 0.950 175.641 174.700 -0.016 0.000 1.044 308 T CA -0.763 61.330 62.100 -0.010 0.000 1.023 308 T CB 2.229 71.097 68.868 0.000 0.000 1.123 308 T HN 0.602 nan 8.240 nan 0.000 0.512 309 E N 0.257 120.452 120.200 -0.008 0.000 2.233 309 E HA -0.303 4.047 4.350 0.001 0.000 0.199 309 E C 1.528 178.157 176.600 0.049 0.000 1.004 309 E CA 1.704 58.108 56.400 0.007 0.000 0.819 309 E CB -0.036 29.681 29.700 0.029 0.000 0.738 309 E HN 0.851 nan 8.360 nan 0.000 0.478 310 E N 0.130 120.352 120.200 0.036 0.000 2.347 310 E HA -0.136 4.215 4.350 0.001 0.000 0.196 310 E C 1.013 177.645 176.600 0.053 0.000 1.008 310 E CA 1.229 57.657 56.400 0.046 0.000 0.852 310 E CB 0.163 29.879 29.700 0.027 0.000 0.783 310 E HN 0.375 nan 8.360 nan 0.000 0.505 311 N N -1.464 117.258 118.700 0.036 0.000 2.036 311 N HA 0.096 4.837 4.740 0.001 0.000 0.228 311 N C 0.980 176.494 175.510 0.007 0.000 1.368 311 N CA 0.536 53.606 53.050 0.033 0.000 0.846 311 N CB -0.093 38.404 38.487 0.016 0.000 1.145 311 N HN 0.053 nan 8.380 nan 0.000 0.502 312 A N 0.965 123.755 122.820 -0.050 0.000 1.933 312 A HA -0.134 4.186 4.320 0.001 0.000 0.218 312 A C 1.459 178.940 177.584 -0.173 0.000 1.175 312 A CA 1.449 53.399 52.037 -0.145 0.000 0.628 312 A CB -1.092 17.762 19.000 -0.244 0.000 0.814 312 A HN 0.495 nan 8.150 nan 0.000 0.444 313 H N -0.363 118.710 119.070 0.005 0.000 2.546 313 H HA 0.025 4.581 4.556 0.001 0.000 0.277 313 H C 1.445 176.776 175.328 0.004 0.000 1.004 313 H CA 1.005 57.056 56.048 0.005 0.000 1.231 313 H CB 0.031 29.795 29.762 0.004 0.000 1.382 313 H HN 0.452 nan 8.280 nan 0.000 0.580 314 N N 0.287 119.041 118.700 0.090 0.000 2.416 314 N HA -0.021 4.720 4.740 0.001 0.000 0.177 314 N C 0.058 175.585 175.510 0.028 0.000 1.036 314 N CA 0.258 53.340 53.050 0.052 0.000 0.901 314 N CB 0.256 38.765 38.487 0.036 0.000 0.976 314 N HN 0.229 nan 8.380 nan 0.000 0.444 315 I N 2.043 122.623 120.570 0.017 0.000 2.664 315 I HA -0.043 4.128 4.170 0.001 0.000 0.284 315 I C 1.324 177.452 176.117 0.019 0.000 1.154 315 I CA 0.330 61.637 61.300 0.012 0.000 1.402 315 I CB 0.371 38.372 38.000 0.003 0.000 1.395 315 I HN 0.057 nan 8.210 nan 0.000 0.545 316 R N 4.345 124.856 120.500 0.019 0.000 2.200 316 R HA 0.140 4.480 4.340 0.001 0.000 0.208 316 R C 0.830 177.149 176.300 0.031 0.000 1.033 316 R CA 0.204 56.318 56.100 0.024 0.000 1.000 316 R CB -0.086 30.226 30.300 0.019 0.000 0.906 316 R HN 0.709 nan 8.270 nan 0.000 0.462 317 A N 1.894 124.734 122.820 0.033 0.000 2.483 317 A HA 0.034 4.355 4.320 0.001 0.000 0.238 317 A C 1.015 178.623 177.584 0.040 0.000 1.070 317 A CA 0.132 52.193 52.037 0.040 0.000 0.770 317 A CB 0.507 19.533 19.000 0.043 0.000 1.008 317 A HN 0.011 nan 8.150 nan 0.000 0.497 318 K N 0.623 121.050 120.400 0.045 0.000 2.262 318 K HA 0.243 4.563 4.320 0.001 0.000 0.200 318 K C -0.045 176.590 176.600 0.058 0.000 1.049 318 K CA 0.961 57.277 56.287 0.048 0.000 0.979 318 K CB 0.059 32.587 32.500 0.047 0.000 0.773 318 K HN 0.721 nan 8.250 nan 0.000 0.474 319 I N 1.130 121.737 120.570 0.060 0.000 2.533 319 I HA 0.176 4.346 4.170 0.001 0.000 0.290 319 I C -0.976 175.181 176.117 0.067 0.000 1.056 319 I CA -0.934 60.410 61.300 0.074 0.000 1.057 319 I CB 2.633 40.682 38.000 0.081 0.000 1.240 319 I HN -0.390 nan 8.210 nan 0.000 0.423 320 V N 7.004 126.959 119.914 0.068 0.000 2.350 320 V HA 0.337 4.458 4.120 0.001 0.000 0.285 320 V C -0.227 175.908 176.094 0.070 0.000 1.014 320 V CA -0.637 61.697 62.300 0.058 0.000 0.831 320 V CB 1.851 33.697 31.823 0.039 0.000 1.000 320 V HN 0.389 nan 8.190 nan 0.000 0.433 321 V N 5.036 124.994 119.914 0.074 0.000 2.328 321 V HA 0.320 4.441 4.120 0.001 0.000 0.278 321 V C 0.328 176.458 176.094 0.060 0.000 1.021 321 V CA -0.735 61.615 62.300 0.083 0.000 0.838 321 V CB 1.283 33.164 31.823 0.098 0.000 0.999 321 V HN 0.893 nan 8.190 nan 0.000 0.447 322 E N 3.438 123.666 120.200 0.047 0.000 2.366 322 E HA 0.365 4.716 4.350 0.001 0.000 0.266 322 E C 0.484 177.098 176.600 0.023 0.000 1.015 322 E CA 0.097 56.513 56.400 0.027 0.000 0.906 322 E CB 1.153 30.860 29.700 0.012 0.000 0.979 322 E HN 0.772 nan 8.360 nan 0.000 0.443 323 A N 2.499 125.328 122.820 0.015 0.000 2.594 323 A HA 0.555 4.875 4.320 0.001 0.000 0.287 323 A C 0.120 177.693 177.584 -0.018 0.000 1.227 323 A CA 0.229 52.267 52.037 0.002 0.000 0.952 323 A CB 0.459 19.466 19.000 0.011 0.000 1.161 323 A HN 0.570 nan 8.150 nan 0.000 0.524 324 A N 0.339 123.146 122.820 -0.021 0.000 2.568 324 A HA 0.617 4.938 4.320 0.001 0.000 0.291 324 A C -1.262 176.293 177.584 -0.048 0.000 1.159 324 A CA -0.658 51.357 52.037 -0.037 0.000 0.679 324 A CB 0.444 19.428 19.000 -0.026 0.000 1.285 324 A HN 0.413 nan 8.150 nan 0.000 0.428 325 N N 0.437 119.098 118.700 -0.065 0.000 2.444 325 N HA 0.418 5.158 4.740 0.001 0.000 0.271 325 N C 0.648 176.121 175.510 -0.060 0.000 1.069 325 N CA 0.395 53.394 53.050 -0.084 0.000 0.965 325 N CB 0.866 39.283 38.487 -0.117 0.000 1.092 325 N HN 2.056 nan 8.380 nan 0.000 0.476 326 G N 2.785 111.553 108.800 -0.052 0.000 2.421 326 G HA2 -0.200 3.761 3.960 0.001 0.000 0.300 326 G HA3 -0.200 3.761 3.960 0.001 0.000 0.300 326 G C -1.648 173.242 174.900 -0.017 0.000 0.974 326 G CA -0.012 45.072 45.100 -0.026 0.000 1.062 326 G HN 0.624 nan 8.290 nan 0.000 0.514 327 P HA 0.048 nan 4.420 nan 0.000 0.223 327 P C 1.125 178.422 177.300 -0.004 0.000 1.151 327 P CA 1.920 65.016 63.100 -0.007 0.000 0.787 327 P CB 0.465 32.164 31.700 -0.002 0.000 0.788 328 T N -2.105 112.448 114.554 -0.002 0.000 2.809 328 T HA 0.434 4.785 4.350 0.001 0.000 0.284 328 T C 0.234 174.935 174.700 0.003 0.000 0.992 328 T CA -0.569 61.530 62.100 -0.003 0.000 0.957 328 T CB 0.660 69.524 68.868 -0.006 0.000 0.942 328 T HN -0.035 nan 8.240 nan 0.000 0.439 329 T N 2.758 117.312 114.554 0.001 0.000 2.616 329 T HA 0.149 4.499 4.350 0.001 0.000 0.327 329 T C 1.554 176.260 174.700 0.012 0.000 1.049 329 T CA -0.303 61.802 62.100 0.008 0.000 1.022 329 T CB 0.090 68.961 68.868 0.005 0.000 1.009 329 T HN 0.442 nan 8.240 nan 0.000 0.535 330 L N 0.679 121.914 121.223 0.021 0.000 2.027 330 L HA 0.054 4.394 4.340 0.001 0.000 0.206 330 L C 2.873 179.749 176.870 0.010 0.000 1.074 330 L CA 1.728 56.584 54.840 0.025 0.000 0.745 330 L CB -1.217 40.863 42.059 0.036 0.000 0.898 330 L HN 0.756 nan 8.230 nan 0.000 0.433 331 E N 0.322 120.525 120.200 0.005 0.000 2.023 331 E HA -0.181 4.170 4.350 0.001 0.000 0.196 331 E C 2.361 178.943 176.600 -0.029 0.000 1.003 331 E CA 1.330 57.727 56.400 -0.005 0.000 0.809 331 E CB -0.899 28.801 29.700 0.001 0.000 0.755 331 E HN 0.461 nan 8.360 nan 0.000 0.449 332 G N 0.498 109.277 108.800 -0.034 0.000 2.505 332 G HA2 -0.350 3.610 3.960 0.001 0.000 0.220 332 G HA3 -0.350 3.610 3.960 0.001 0.000 0.220 332 G C 1.649 176.517 174.900 -0.052 0.000 1.145 332 G CA 1.692 46.758 45.100 -0.057 0.000 0.761 332 G HN 0.251 nan 8.290 nan 0.000 0.571 333 T N 0.567 115.104 114.554 -0.029 0.000 2.746 333 T HA -0.112 4.239 4.350 0.001 0.000 0.267 333 T C 2.239 176.921 174.700 -0.030 0.000 1.039 333 T CA 1.731 63.816 62.100 -0.024 0.000 1.142 333 T CB -0.141 68.721 68.868 -0.011 0.000 0.866 333 T HN 0.522 nan 8.240 nan 0.000 0.444 334 K N 1.243 121.628 120.400 -0.026 0.000 1.985 334 K HA -0.069 4.251 4.320 0.001 0.000 0.210 334 K C 2.128 178.705 176.600 -0.039 0.000 1.047 334 K CA 1.268 57.541 56.287 -0.023 0.000 0.932 334 K CB -0.536 31.958 32.500 -0.009 0.000 0.716 334 K HN 0.112 nan 8.250 nan 0.000 0.439 335 I N 1.657 122.182 120.570 -0.074 0.000 2.113 335 I HA -0.314 3.856 4.170 0.001 0.000 0.242 335 I C 2.385 178.436 176.117 -0.110 0.000 1.064 335 I CA 1.627 62.841 61.300 -0.143 0.000 1.320 335 I CB -1.303 36.493 38.000 -0.340 0.000 1.028 335 I HN 0.284 nan 8.210 nan 0.000 0.406 336 L N 0.065 121.232 121.223 -0.092 0.000 2.127 336 L HA -0.238 4.102 4.340 0.001 0.000 0.211 336 L C 2.766 179.619 176.870 -0.027 0.000 1.089 336 L CA 1.514 56.323 54.840 -0.052 0.000 0.757 336 L CB -0.641 41.396 42.059 -0.036 0.000 0.899 336 L HN 0.291 nan 8.230 nan 0.000 0.434 337 S N -0.307 115.376 115.700 -0.028 0.000 2.355 337 S HA -0.174 4.296 4.470 0.001 0.000 0.222 337 S C 1.600 176.194 174.600 -0.011 0.000 1.031 337 S CA 1.404 59.592 58.200 -0.021 0.000 0.993 337 S CB -0.126 63.059 63.200 -0.025 0.000 0.859 337 S HN 0.395 nan 8.310 nan 0.000 0.453 338 D N 1.445 121.841 120.400 -0.006 0.000 2.104 338 D HA -0.049 4.592 4.640 0.001 0.000 0.194 338 D C 1.045 177.356 176.300 0.019 0.000 0.994 338 D CA 0.947 54.953 54.000 0.011 0.000 0.830 338 D CB -0.316 40.501 40.800 0.028 0.000 0.959 338 D HN 0.512 nan 8.370 nan 0.000 0.452 339 R N 0.875 121.386 120.500 0.018 0.000 2.774 339 R HA 0.099 4.440 4.340 0.001 0.000 0.269 339 R C 0.052 176.363 176.300 0.018 0.000 1.068 339 R CA -0.156 55.959 56.100 0.025 0.000 1.180 339 R CB 0.138 30.452 30.300 0.023 0.000 1.077 339 R HN -0.081 nan 8.270 nan 0.000 0.513 340 D N 0.834 121.249 120.400 0.025 0.000 2.519 340 D HA 0.142 4.783 4.640 0.001 0.000 0.238 340 D C -0.255 176.067 176.300 0.037 0.000 1.192 340 D CA 0.002 54.019 54.000 0.029 0.000 0.835 340 D CB -0.259 40.562 40.800 0.034 0.000 0.975 340 D HN 0.306 nan 8.370 nan 0.000 0.490 341 I N 1.513 122.100 120.570 0.028 0.000 2.379 341 I HA 0.066 4.236 4.170 0.001 0.000 0.290 341 I C 0.063 176.205 176.117 0.042 0.000 1.063 341 I CA -0.907 60.414 61.300 0.035 0.000 1.351 341 I CB 0.937 38.949 38.000 0.020 0.000 1.410 341 I HN -0.010 nan 8.210 nan 0.000 0.505 342 L N 8.793 130.060 121.223 0.072 0.000 2.385 342 L HA 0.248 4.588 4.340 0.001 0.000 0.281 342 L C -0.648 176.273 176.870 0.084 0.000 1.106 342 L CA 0.021 54.921 54.840 0.099 0.000 0.856 342 L CB 0.661 42.824 42.059 0.174 0.000 1.186 342 L HN 0.481 nan 8.230 nan 0.000 0.453 343 L N 7.095 128.348 121.223 0.050 0.000 2.277 343 L HA 0.459 4.799 4.340 0.001 0.000 0.284 343 L C -0.793 176.094 176.870 0.028 0.000 1.028 343 L CA -0.217 54.643 54.840 0.034 0.000 0.835 343 L CB 1.240 43.301 42.059 0.002 0.000 1.215 343 L HN 0.390 nan 8.230 nan 0.000 0.425 344 V N 7.623 127.578 119.914 0.068 0.000 2.408 344 V HA 0.340 4.460 4.120 0.001 0.000 0.267 344 V C -1.943 174.169 176.094 0.029 0.000 1.047 344 V CA -1.437 60.906 62.300 0.072 0.000 0.937 344 V CB 0.549 32.491 31.823 0.197 0.000 0.999 344 V HN 0.693 nan 8.190 nan 0.000 0.472 345 P HA 0.106 nan 4.420 nan 0.000 0.271 345 P C 0.572 177.869 177.300 -0.005 0.000 1.216 345 P CA -0.107 62.967 63.100 -0.042 0.000 0.771 345 P CB 0.758 32.387 31.700 -0.118 0.000 0.864 346 D N 2.833 123.230 120.400 -0.005 0.000 2.133 346 D HA -0.180 4.460 4.640 0.001 0.000 0.195 346 D C 1.638 177.941 176.300 0.006 0.000 0.997 346 D CA 1.292 55.289 54.000 -0.005 0.000 0.840 346 D CB -0.405 40.376 40.800 -0.031 0.000 0.947 346 D HN 0.068 nan 8.370 nan 0.000 0.452 347 V N -0.283 119.651 119.914 0.033 0.000 2.568 347 V HA -0.151 3.970 4.120 0.001 0.000 0.253 347 V C 2.131 178.273 176.094 0.080 0.000 1.072 347 V CA 1.718 64.073 62.300 0.091 0.000 1.084 347 V CB -0.235 31.747 31.823 0.265 0.000 0.676 347 V HN 0.369 nan 8.190 nan 0.000 0.469 348 L N 0.067 121.321 121.223 0.052 0.000 2.221 348 L HA 0.388 4.729 4.340 0.001 0.000 0.202 348 L C 2.371 179.285 176.870 0.073 0.000 1.074 348 L CA 2.107 56.982 54.840 0.059 0.000 0.795 348 L CB -0.857 41.223 42.059 0.035 0.000 0.960 348 L HN 0.162 nan 8.230 nan 0.000 0.458 349 A N -0.546 122.314 122.820 0.068 0.000 2.019 349 A HA -0.143 4.178 4.320 0.001 0.000 0.219 349 A C 2.242 179.849 177.584 0.038 0.000 1.164 349 A CA 1.695 53.776 52.037 0.074 0.000 0.644 349 A CB -0.877 18.163 19.000 0.067 0.000 0.805 349 A HN 0.638 nan 8.150 nan 0.000 0.449 350 S N -1.255 114.455 115.700 0.016 0.000 2.556 350 S HA 0.468 4.939 4.470 0.001 0.000 0.216 350 S C 1.418 176.011 174.600 -0.012 0.000 0.970 350 S CA 0.550 58.742 58.200 -0.013 0.000 0.912 350 S CB 0.025 63.204 63.200 -0.035 0.000 0.790 350 S HN 0.746 nan 8.310 nan 0.000 0.504 351 A N 1.326 124.153 122.820 0.012 0.000 2.264 351 A HA 0.404 4.724 4.320 0.001 0.000 0.207 351 A C 1.982 179.561 177.584 -0.008 0.000 1.196 351 A CA 0.702 52.745 52.037 0.009 0.000 0.778 351 A CB -1.272 17.745 19.000 0.028 0.000 0.779 351 A HN 0.617 nan 8.150 nan 0.000 0.483 352 G N 0.232 109.026 108.800 -0.010 0.000 2.421 352 G HA2 -0.034 3.926 3.960 0.001 0.000 0.216 352 G HA3 -0.034 3.926 3.960 0.001 0.000 0.216 352 G C 1.505 176.383 174.900 -0.037 0.000 1.171 352 G CA 1.114 46.204 45.100 -0.016 0.000 0.775 352 G HN 0.608 nan 8.290 nan 0.000 0.543 353 G N 0.588 109.362 108.800 -0.044 0.000 2.459 353 G HA2 -0.194 3.766 3.960 0.001 0.000 0.217 353 G HA3 -0.194 3.766 3.960 0.001 0.000 0.217 353 G C 1.826 176.702 174.900 -0.040 0.000 1.183 353 G CA 1.537 46.609 45.100 -0.046 0.000 0.776 353 G HN 0.336 nan 8.290 nan 0.000 0.552 354 V N 1.035 120.929 119.914 -0.033 0.000 2.287 354 V HA -0.222 3.898 4.120 0.001 0.000 0.248 354 V C 3.131 179.212 176.094 -0.022 0.000 1.053 354 V CA 2.427 64.720 62.300 -0.013 0.000 1.027 354 V CB -1.244 30.579 31.823 0.000 0.000 0.646 354 V HN 0.401 nan 8.190 nan 0.000 0.447 355 T N 0.112 114.610 114.554 -0.093 0.000 2.720 355 T HA -0.164 4.186 4.350 0.001 0.000 0.268 355 T C 1.906 176.294 174.700 -0.520 0.000 1.037 355 T CA 1.750 63.699 62.100 -0.253 0.000 1.144 355 T CB -0.267 68.453 68.868 -0.247 0.000 0.864 355 T HN 0.319 nan 8.240 nan 0.000 0.444 356 V N 1.977 121.719 119.914 -0.287 0.000 2.548 356 V HA -0.124 3.997 4.120 0.001 0.000 0.249 356 V C 2.789 178.887 176.094 0.005 0.000 1.055 356 V CA 1.691 63.917 62.300 -0.124 0.000 1.065 356 V CB -0.777 31.090 31.823 0.075 0.000 0.681 356 V HN 0.660 nan 8.190 nan 0.000 0.462 357 S N 0.147 115.854 115.700 0.013 0.000 2.382 357 S HA -0.293 4.177 4.470 0.001 0.000 0.228 357 S C 2.065 176.772 174.600 0.178 0.000 1.027 357 S CA 1.780 60.021 58.200 0.068 0.000 0.991 357 S CB -0.726 62.494 63.200 0.033 0.000 0.823 357 S HN 0.667 nan 8.310 nan 0.000 0.469 358 Y N 1.668 122.006 120.300 0.063 0.000 2.200 358 Y HA 0.019 4.569 4.550 0.001 0.000 0.290 358 Y C 1.781 177.857 175.900 0.294 0.000 1.137 358 Y CA 1.188 59.404 58.100 0.193 0.000 1.163 358 Y CB -0.844 37.604 38.460 -0.021 0.000 0.988 358 Y HN 0.337 nan 8.280 nan 0.000 0.518 359 F N 0.702 120.593 119.950 -0.099 0.000 2.126 359 F HA -0.249 4.279 4.527 0.001 0.000 0.299 359 F C 2.623 178.163 175.800 -0.433 0.000 1.096 359 F CA 1.283 59.090 58.000 -0.321 0.000 1.255 359 F CB -0.365 38.647 39.000 0.020 0.000 0.997 359 F HN 0.177 nan 8.300 nan 0.000 0.479 360 E N 0.006 120.218 120.200 0.021 0.000 2.085 360 E HA -0.297 4.054 4.350 0.001 0.000 0.194 360 E C 2.034 178.617 176.600 -0.028 0.000 0.994 360 E CA 1.685 58.069 56.400 -0.026 0.000 0.801 360 E CB -0.400 29.332 29.700 0.054 0.000 0.743 360 E HN 0.522 nan 8.360 nan 0.000 0.453 361 W N 0.510 121.745 121.300 -0.109 0.000 2.381 361 W HA -0.180 4.481 4.660 0.001 0.000 0.301 361 W C 1.919 178.347 176.519 -0.151 0.000 1.205 361 W CA 1.476 58.789 57.345 -0.053 0.000 1.285 361 W CB -0.385 29.155 29.460 0.133 0.000 1.133 361 W HN -0.086 nan 8.180 nan 0.000 0.521 362 V N 1.135 120.894 119.914 -0.258 0.000 2.295 362 V HA -0.375 3.746 4.120 0.001 0.000 0.246 362 V C 2.330 178.067 176.094 -0.595 0.000 1.049 362 V CA 2.510 64.512 62.300 -0.498 0.000 1.024 362 V CB -1.178 30.387 31.823 -0.430 0.000 0.648 362 V HN 0.269 nan 8.190 nan 0.000 0.447 363 Q N -0.071 119.263 119.800 -0.775 0.000 2.096 363 Q HA -0.223 4.118 4.340 0.001 0.000 0.204 363 Q C 2.217 177.737 176.000 -0.799 0.000 0.982 363 Q CA 1.721 56.956 55.803 -0.947 0.000 0.850 363 Q CB -0.317 27.737 28.738 -1.141 0.000 0.901 363 Q HN 0.633 nan 8.270 nan 0.000 0.422 364 N N 0.686 119.081 118.700 -0.508 0.000 2.104 364 N HA -0.135 4.606 4.740 0.001 0.000 0.190 364 N C 1.371 176.694 175.510 -0.312 0.000 1.024 364 N CA 1.093 53.974 53.050 -0.281 0.000 0.853 364 N CB -0.422 37.981 38.487 -0.140 0.000 1.008 364 N HN 0.269 nan 8.380 nan 0.000 0.424 365 N N 1.296 119.713 118.700 -0.471 0.000 2.120 365 N HA -0.114 4.626 4.740 0.001 0.000 0.188 365 N C 1.670 177.024 175.510 -0.261 0.000 1.024 365 N CA 0.919 53.720 53.050 -0.414 0.000 0.852 365 N CB -0.292 37.832 38.487 -0.605 0.000 1.003 365 N HN 0.490 nan 8.380 nan 0.000 0.424 366 Q N -0.661 118.978 119.800 -0.269 0.000 2.245 366 Q HA 0.106 4.446 4.340 0.001 0.000 0.201 366 Q C 0.853 176.792 176.000 -0.102 0.000 0.955 366 Q CA 0.752 56.465 55.803 -0.151 0.000 0.870 366 Q CB 0.121 28.802 28.738 -0.094 0.000 0.945 366 Q HN 0.461 nan 8.270 nan 0.000 0.461 367 G N 0.951 109.640 108.800 -0.185 0.000 2.160 367 G HA2 -0.306 3.655 3.960 0.001 0.000 0.251 367 G HA3 -0.306 3.655 3.960 0.001 0.000 0.251 367 G C -0.412 174.481 174.900 -0.013 0.000 1.008 367 G CA 0.352 45.413 45.100 -0.065 0.000 0.724 367 G HN 0.329 nan 8.290 nan 0.000 0.514 368 F N 0.321 120.020 119.950 -0.419 0.000 2.540 368 F HA 0.738 5.266 4.527 0.001 0.000 0.317 368 F C -0.573 174.912 175.800 -0.524 0.000 1.104 368 F CA -1.750 56.108 58.000 -0.237 0.000 0.913 368 F CB 1.257 40.219 39.000 -0.064 0.000 1.170 368 F HN 0.036 nan 8.300 nan 0.000 0.450 369 Y N 3.959 123.851 120.300 -0.681 0.000 2.377 369 Y HA 0.376 4.927 4.550 0.001 0.000 0.339 369 Y C -0.911 174.858 175.900 -0.220 0.000 1.011 369 Y CA -0.829 57.021 58.100 -0.418 0.000 1.093 369 Y CB 1.103 39.376 38.460 -0.312 0.000 1.201 369 Y HN 0.449 nan 8.280 nan 0.000 0.455 370 W N 2.277 123.565 121.300 -0.021 0.000 2.316 370 W HA 0.359 5.019 4.660 0.000 0.000 0.321 370 W C 0.408 177.017 176.519 0.150 0.000 1.203 370 W CA -1.622 55.751 57.345 0.045 0.000 1.214 370 W CB 0.961 30.437 29.460 0.027 0.000 1.169 370 W HN 0.550 nan 8.180 nan 0.000 0.561 371 S N 0.534 116.418 115.700 0.306 0.000 2.580 371 S HA -0.043 4.427 4.470 0.001 0.000 0.266 371 S C 1.072 175.771 174.600 0.165 0.000 1.354 371 S CA -0.016 58.290 58.200 0.178 0.000 1.008 371 S CB 1.070 64.314 63.200 0.073 0.000 0.898 371 S HN 0.553 nan 8.310 nan 0.000 0.555 372 E N 0.729 120.923 120.200 -0.010 0.000 2.110 372 E HA -0.164 4.187 4.350 0.001 0.000 0.193 372 E C 1.675 178.317 176.600 0.070 0.000 0.988 372 E CA 1.635 58.046 56.400 0.018 0.000 0.804 372 E CB -0.129 29.505 29.700 -0.110 0.000 0.745 372 E HN 0.811 nan 8.360 nan 0.000 0.458 373 E N 0.283 120.502 120.200 0.031 0.000 2.072 373 E HA -0.180 4.170 4.350 0.001 0.000 0.191 373 E C 1.856 178.457 176.600 0.003 0.000 0.985 373 E CA 1.213 57.625 56.400 0.021 0.000 0.801 373 E CB -0.102 29.596 29.700 -0.002 0.000 0.750 373 E HN 0.296 nan 8.360 nan 0.000 0.452 374 E N 0.274 120.463 120.200 -0.019 0.000 2.077 374 E HA -0.179 4.172 4.350 0.001 0.000 0.193 374 E C 1.903 178.413 176.600 -0.150 0.000 0.989 374 E CA 1.205 57.518 56.400 -0.145 0.000 0.800 374 E CB 0.122 29.688 29.700 -0.223 0.000 0.746 374 E HN 0.063 nan 8.360 nan 0.000 0.452 375 V N 1.178 121.135 119.914 0.072 0.000 2.287 375 V HA -0.292 3.829 4.120 0.001 0.000 0.248 375 V C 2.404 178.603 176.094 0.175 0.000 1.053 375 V CA 2.324 64.739 62.300 0.191 0.000 1.027 375 V CB -0.682 31.359 31.823 0.364 0.000 0.646 375 V HN 0.401 nan 8.190 nan 0.000 0.447 376 E N 0.704 120.993 120.200 0.149 0.000 2.049 376 E HA -0.333 4.018 4.350 0.001 0.000 0.198 376 E C 2.200 178.870 176.600 0.117 0.000 1.007 376 E CA 2.093 58.584 56.400 0.152 0.000 0.809 376 E CB -0.175 29.598 29.700 0.121 0.000 0.749 376 E HN 0.873 nan 8.360 nan 0.000 0.450 377 E N 0.388 120.608 120.200 0.034 0.000 2.077 377 E HA -0.222 4.128 4.350 0.001 0.000 0.193 377 E C 2.040 178.648 176.600 0.013 0.000 0.989 377 E CA 1.207 57.609 56.400 0.004 0.000 0.800 377 E CB -0.131 29.537 29.700 -0.053 0.000 0.746 377 E HN 0.047 nan 8.360 nan 0.000 0.452 378 K N 0.470 120.830 120.400 -0.065 0.000 2.057 378 K HA -0.113 4.208 4.320 0.001 0.000 0.207 378 K C 2.261 179.072 176.600 0.352 0.000 1.049 378 K CA 1.043 57.306 56.287 -0.038 0.000 0.931 378 K CB -0.554 31.621 32.500 -0.541 0.000 0.714 378 K HN 0.229 nan 8.250 nan 0.000 0.440 379 L N 2.246 123.769 121.223 0.501 0.000 2.042 379 L HA -0.191 4.150 4.340 0.001 0.000 0.210 379 L C 1.975 179.009 176.870 0.275 0.000 1.076 379 L CA 1.832 56.978 54.840 0.509 0.000 0.749 379 L CB -0.366 41.945 42.059 0.422 0.000 0.893 379 L HN 0.181 nan 8.230 nan 0.000 0.432 380 E N -0.390 119.927 120.200 0.196 0.000 2.028 380 E HA -0.228 4.123 4.350 0.001 0.000 0.191 380 E C 2.146 178.815 176.600 0.115 0.000 0.988 380 E CA 1.399 57.877 56.400 0.130 0.000 0.799 380 E CB -0.174 29.579 29.700 0.090 0.000 0.755 380 E HN 0.528 nan 8.360 nan 0.000 0.447 381 K N 0.397 120.863 120.400 0.109 0.000 2.074 381 K HA -0.150 4.170 4.320 0.001 0.000 0.209 381 K C 2.214 178.888 176.600 0.123 0.000 1.048 381 K CA 1.546 57.889 56.287 0.094 0.000 0.926 381 K CB -0.136 32.406 32.500 0.071 0.000 0.713 381 K HN 0.158 nan 8.250 nan 0.000 0.444 382 M N -0.188 119.520 119.600 0.178 0.000 2.156 382 M HA -0.099 4.382 4.480 0.001 0.000 0.264 382 M C 2.255 178.637 176.300 0.136 0.000 1.067 382 M CA 1.179 56.582 55.300 0.171 0.000 1.131 382 M CB -0.242 32.498 32.600 0.233 0.000 1.368 382 M HN 0.144 nan 8.290 nan 0.000 0.416 383 M N 0.012 119.696 119.600 0.140 0.000 2.086 383 M HA -0.124 4.356 4.480 0.001 0.000 0.261 383 M C 2.318 178.708 176.300 0.150 0.000 1.067 383 M CA 1.417 56.797 55.300 0.134 0.000 1.116 383 M CB -1.199 31.474 32.600 0.121 0.000 1.348 383 M HN 0.135 nan 8.290 nan 0.000 0.407 384 V N 0.612 120.593 119.914 0.113 0.000 2.255 384 V HA -0.289 3.831 4.120 0.001 0.000 0.247 384 V C 2.494 178.673 176.094 0.142 0.000 1.051 384 V CA 2.131 64.490 62.300 0.098 0.000 1.018 384 V CB -0.918 30.933 31.823 0.048 0.000 0.641 384 V HN 0.374 nan 8.190 nan 0.000 0.445 385 K N 0.691 121.161 120.400 0.116 0.000 2.074 385 K HA -0.177 4.143 4.320 0.001 0.000 0.209 385 K C 2.259 178.932 176.600 0.121 0.000 1.048 385 K CA 2.211 58.563 56.287 0.107 0.000 0.926 385 K CB -0.629 31.924 32.500 0.089 0.000 0.713 385 K HN 0.436 nan 8.250 nan 0.000 0.444 386 S N -0.222 115.555 115.700 0.129 0.000 2.355 386 S HA -0.061 4.410 4.470 0.001 0.000 0.222 386 S C 1.605 176.291 174.600 0.142 0.000 1.031 386 S CA 1.084 59.352 58.200 0.114 0.000 0.993 386 S CB -0.552 62.708 63.200 0.099 0.000 0.859 386 S HN 0.433 nan 8.310 nan 0.000 0.453 387 F N 3.244 123.226 119.950 0.053 0.000 2.091 387 F HA -0.211 4.316 4.527 0.001 0.000 0.299 387 F C 2.158 178.012 175.800 0.090 0.000 1.103 387 F CA 1.554 59.591 58.000 0.061 0.000 1.228 387 F CB -0.315 38.708 39.000 0.038 0.000 0.984 387 F HN 0.178 nan 8.300 nan 0.000 0.477 388 N N 0.424 119.326 118.700 0.336 0.000 2.188 388 N HA -0.179 4.561 4.740 0.001 0.000 0.184 388 N C 1.510 177.112 175.510 0.154 0.000 1.018 388 N CA 1.136 54.343 53.050 0.262 0.000 0.858 388 N CB -0.540 38.069 38.487 0.205 0.000 0.989 388 N HN 0.384 nan 8.380 nan 0.000 0.426 389 N N 1.552 120.313 118.700 0.102 0.000 2.069 389 N HA -0.069 4.671 4.740 0.001 0.000 0.191 389 N C 1.952 177.476 175.510 0.023 0.000 1.031 389 N CA 0.743 53.829 53.050 0.060 0.000 0.852 389 N CB -0.262 38.254 38.487 0.048 0.000 1.018 389 N HN 0.311 nan 8.380 nan 0.000 0.423 390 I N -0.263 120.299 120.570 -0.014 0.000 2.252 390 I HA -0.270 3.901 4.170 0.001 0.000 0.245 390 I C 2.243 178.291 176.117 -0.115 0.000 1.102 390 I CA 0.843 62.095 61.300 -0.080 0.000 1.385 390 I CB -0.360 37.563 38.000 -0.129 0.000 1.064 390 I HN 0.078 nan 8.210 nan 0.000 0.414 391 Y N 1.979 122.118 120.300 -0.268 0.000 2.145 391 Y HA -0.308 4.242 4.550 0.001 0.000 0.286 391 Y C 2.503 178.347 175.900 -0.093 0.000 1.145 391 Y CA 1.925 59.883 58.100 -0.236 0.000 1.148 391 Y CB -0.049 38.280 38.460 -0.218 0.000 0.981 391 Y HN 0.056 nan 8.280 nan 0.000 0.507 392 E N 0.091 120.339 120.200 0.079 0.000 2.106 392 E HA -0.214 4.137 4.350 0.001 0.000 0.192 392 E C 2.349 178.909 176.600 -0.066 0.000 0.984 392 E CA 1.447 57.863 56.400 0.027 0.000 0.806 392 E CB -0.400 29.361 29.700 0.102 0.000 0.750 392 E HN 0.642 nan 8.360 nan 0.000 0.458 393 M N -0.663 118.900 119.600 -0.062 0.000 2.132 393 M HA -0.123 4.357 4.480 0.001 0.000 0.263 393 M C 1.999 178.232 176.300 -0.111 0.000 1.065 393 M CA 1.818 57.077 55.300 -0.068 0.000 1.122 393 M CB -0.031 32.541 32.600 -0.046 0.000 1.365 393 M HN 0.153 nan 8.290 nan 0.000 0.411 394 A N 0.642 123.362 122.820 -0.168 0.000 1.933 394 A HA -0.195 4.125 4.320 0.001 0.000 0.218 394 A C 1.861 179.310 177.584 -0.225 0.000 1.175 394 A CA 2.047 53.964 52.037 -0.200 0.000 0.628 394 A CB -0.992 17.855 19.000 -0.255 0.000 0.814 394 A HN 0.636 nan 8.150 nan 0.000 0.444 395 N N 0.506 119.024 118.700 -0.304 0.000 2.106 395 N HA -0.124 4.616 4.740 0.001 0.000 0.188 395 N C 1.380 176.810 175.510 -0.134 0.000 1.029 395 N CA 1.593 54.486 53.050 -0.261 0.000 0.848 395 N CB -0.445 37.852 38.487 -0.317 0.000 1.007 395 N HN 0.439 nan 8.380 nan 0.000 0.423 396 N N 0.488 119.126 118.700 -0.102 0.000 2.166 396 N HA -0.070 4.671 4.740 0.001 0.000 0.186 396 N C 1.068 176.543 175.510 -0.059 0.000 1.019 396 N CA 0.892 53.906 53.050 -0.062 0.000 0.856 396 N CB -0.141 38.320 38.487 -0.044 0.000 0.993 396 N HN 0.310 nan 8.380 nan 0.000 0.426 397 R N 0.290 120.748 120.500 -0.071 0.000 2.359 397 R HA 0.286 4.627 4.340 0.001 0.000 0.231 397 R C -0.220 176.043 176.300 -0.061 0.000 0.913 397 R CA -0.194 55.870 56.100 -0.060 0.000 1.075 397 R CB 0.362 30.628 30.300 -0.057 0.000 1.087 397 R HN 0.092 nan 8.270 nan 0.000 0.515 398 R N 1.396 121.852 120.500 -0.073 0.000 3.416 398 R HA -0.147 4.194 4.340 0.001 0.000 0.263 398 R C -0.173 176.089 176.300 -0.063 0.000 1.053 398 R CA 1.018 57.078 56.100 -0.066 0.000 0.705 398 R CB -1.797 28.476 30.300 -0.046 0.000 1.124 398 R HN 0.393 nan 8.270 nan 0.000 0.444 399 I N -2.821 117.701 120.570 -0.080 0.000 3.074 399 I HA 0.468 4.638 4.170 0.001 0.000 0.310 399 I C 0.101 176.161 176.117 -0.095 0.000 1.153 399 I CA -1.256 60.001 61.300 -0.071 0.000 0.993 399 I CB 1.838 39.803 38.000 -0.057 0.000 1.237 399 I HN -0.071 nan 8.210 nan 0.000 0.443 400 D N 3.397 123.749 120.400 -0.081 0.000 2.361 400 D HA 0.077 4.717 4.640 0.001 0.000 0.239 400 D C 0.829 177.053 176.300 -0.127 0.000 1.200 400 D CA -0.378 53.566 54.000 -0.094 0.000 0.915 400 D CB 1.356 42.113 40.800 -0.071 0.000 1.170 400 D HN 0.690 nan 8.370 nan 0.000 0.444 401 M N -0.190 119.328 119.600 -0.138 0.000 2.229 401 M HA -0.113 4.368 4.480 0.001 0.000 0.264 401 M C 2.303 178.480 176.300 -0.205 0.000 1.063 401 M CA 0.978 56.176 55.300 -0.170 0.000 1.114 401 M CB -0.195 32.306 32.600 -0.164 0.000 1.387 401 M HN 0.483 nan 8.290 nan 0.000 0.420 402 R N 1.025 121.394 120.500 -0.218 0.000 2.103 402 R HA -0.231 4.110 4.340 0.001 0.000 0.234 402 R C 2.093 178.068 176.300 -0.541 0.000 1.132 402 R CA 1.924 57.797 56.100 -0.380 0.000 0.925 402 R CB -0.684 29.455 30.300 -0.268 0.000 0.842 402 R HN 0.251 nan 8.270 nan 0.000 0.430 403 L N 0.661 121.719 121.223 -0.275 0.000 2.042 403 L HA -0.069 4.271 4.340 0.001 0.000 0.210 403 L C 2.248 179.077 176.870 -0.068 0.000 1.076 403 L CA 2.285 57.061 54.840 -0.106 0.000 0.749 403 L CB -0.927 41.122 42.059 -0.017 0.000 0.893 403 L HN 0.398 nan 8.230 nan 0.000 0.432 404 A N -0.823 121.933 122.820 -0.107 0.000 1.969 404 A HA 0.019 4.339 4.320 0.001 0.000 0.218 404 A C 2.437 179.988 177.584 -0.056 0.000 1.169 404 A CA 1.480 53.473 52.037 -0.073 0.000 0.635 404 A CB -0.969 17.968 19.000 -0.105 0.000 0.810 404 A HN 0.563 nan 8.150 nan 0.000 0.445 405 A N -0.943 121.807 122.820 -0.118 0.000 1.877 405 A HA -0.068 4.252 4.320 0.001 0.000 0.216 405 A C 2.058 179.691 177.584 0.082 0.000 1.186 405 A CA 1.540 53.540 52.037 -0.062 0.000 0.620 405 A CB -0.819 18.103 19.000 -0.131 0.000 0.822 405 A HN 0.515 nan 8.150 nan 0.000 0.443 406 Y N 0.033 120.351 120.300 0.029 0.000 2.165 406 Y HA -0.230 4.321 4.550 0.001 0.000 0.286 406 Y C 2.593 178.495 175.900 0.003 0.000 1.155 406 Y CA 1.156 59.268 58.100 0.019 0.000 1.164 406 Y CB -0.974 37.497 38.460 0.018 0.000 0.978 406 Y HN 0.282 nan 8.280 nan 0.000 0.513 407 M N -1.272 118.428 119.600 0.168 0.000 2.086 407 M HA -0.183 4.298 4.480 0.001 0.000 0.261 407 M C 2.118 178.470 176.300 0.086 0.000 1.067 407 M CA 1.474 56.836 55.300 0.104 0.000 1.116 407 M CB -0.839 31.799 32.600 0.064 0.000 1.348 407 M HN 0.002 nan 8.290 nan 0.000 0.407 408 V N 0.471 120.426 119.914 0.067 0.000 2.515 408 V HA -0.155 3.965 4.120 0.001 0.000 0.250 408 V C 2.553 178.682 176.094 0.058 0.000 1.058 408 V CA 2.064 64.396 62.300 0.053 0.000 1.064 408 V CB -1.458 30.385 31.823 0.033 0.000 0.675 408 V HN 0.652 nan 8.190 nan 0.000 0.461 409 G N -1.189 107.660 108.800 0.081 0.000 2.448 409 G HA2 -0.133 3.828 3.960 0.001 0.000 0.218 409 G HA3 -0.133 3.828 3.960 0.001 0.000 0.218 409 G C 1.550 176.468 174.900 0.031 0.000 1.135 409 G CA 1.071 46.215 45.100 0.073 0.000 0.784 409 G HN 0.395 nan 8.290 nan 0.000 0.543 410 V N -0.054 119.878 119.914 0.029 0.000 3.431 410 V HA 0.177 4.297 4.120 0.001 0.000 0.253 410 V C 2.565 178.650 176.094 -0.015 0.000 1.184 410 V CA 0.794 63.086 62.300 -0.014 0.000 1.104 410 V CB 0.093 31.904 31.823 -0.020 0.000 0.799 410 V HN 0.401 nan 8.190 nan 0.000 0.462 411 R N 0.478 121.004 120.500 0.043 0.000 2.092 411 R HA -0.153 4.187 4.340 0.001 0.000 0.231 411 R C 2.253 178.576 176.300 0.039 0.000 1.119 411 R CA 1.818 57.973 56.100 0.092 0.000 0.970 411 R CB -0.188 30.193 30.300 0.134 0.000 0.864 411 R HN 0.403 nan 8.270 nan 0.000 0.440 412 K N 0.943 121.354 120.400 0.018 0.000 2.025 412 K HA -0.145 4.175 4.320 0.001 0.000 0.207 412 K C 2.309 178.892 176.600 -0.027 0.000 1.049 412 K CA 1.949 58.242 56.287 0.009 0.000 0.933 412 K CB -0.133 32.367 32.500 0.000 0.000 0.714 412 K HN 0.327 nan 8.250 nan 0.000 0.438 413 M N -1.422 118.144 119.600 -0.057 0.000 2.394 413 M HA 0.079 4.560 4.480 0.001 0.000 0.264 413 M C 1.911 178.123 176.300 -0.146 0.000 1.073 413 M CA 1.427 56.673 55.300 -0.090 0.000 1.111 413 M CB -0.099 32.461 32.600 -0.067 0.000 1.401 413 M HN 0.009 nan 8.290 nan 0.000 0.448 414 A N 0.905 123.609 122.820 -0.194 0.000 1.897 414 A HA -0.049 4.271 4.320 0.001 0.000 0.215 414 A C 2.126 179.542 177.584 -0.280 0.000 1.181 414 A CA 1.260 53.073 52.037 -0.373 0.000 0.620 414 A CB -0.363 18.183 19.000 -0.756 0.000 0.821 414 A HN 0.474 nan 8.150 nan 0.000 0.443 415 E N 0.153 120.288 120.200 -0.110 0.000 2.047 415 E HA -0.094 4.256 4.350 0.001 0.000 0.191 415 E C 2.380 179.000 176.600 0.033 0.000 0.987 415 E CA 1.239 57.628 56.400 -0.019 0.000 0.799 415 E CB -0.614 29.163 29.700 0.128 0.000 0.752 415 E HN 0.526 nan 8.360 nan 0.000 0.449 416 A N 1.006 123.839 122.820 0.021 0.000 1.858 416 A HA -0.163 4.157 4.320 0.001 0.000 0.216 416 A C 2.522 179.955 177.584 -0.251 0.000 1.190 416 A CA 1.963 53.979 52.037 -0.035 0.000 0.617 416 A CB -0.677 18.248 19.000 -0.124 0.000 0.827 416 A HN 0.199 nan 8.150 nan 0.000 0.443 417 S N -0.891 114.603 115.700 -0.344 0.000 2.383 417 S HA -0.195 4.275 4.470 0.001 0.000 0.229 417 S C 2.076 176.506 174.600 -0.284 0.000 1.030 417 S CA 1.735 59.657 58.200 -0.463 0.000 1.002 417 S CB -0.302 62.797 63.200 -0.170 0.000 0.829 417 S HN 0.643 nan 8.310 nan 0.000 0.467 418 R N 0.161 120.544 120.500 -0.196 0.000 2.073 418 R HA 0.037 4.378 4.340 0.001 0.000 0.229 418 R C 1.753 177.961 176.300 -0.153 0.000 1.120 418 R CA 1.181 57.182 56.100 -0.164 0.000 0.967 418 R CB -0.428 29.747 30.300 -0.208 0.000 0.862 418 R HN 0.289 nan 8.270 nan 0.000 0.436 419 F N 0.755 120.628 119.950 -0.129 0.000 2.202 419 F HA -0.089 4.439 4.527 0.001 0.000 0.301 419 F C 1.779 177.503 175.800 -0.127 0.000 1.082 419 F CA 1.446 59.382 58.000 -0.107 0.000 1.313 419 F CB 0.000 38.935 39.000 -0.109 0.000 1.024 419 F HN -0.012 nan 8.300 nan 0.000 0.495 420 R N -0.559 119.899 120.500 -0.070 0.000 2.334 420 R HA 0.254 4.595 4.340 0.001 0.000 0.220 420 R C 1.376 177.689 176.300 0.022 0.000 0.917 420 R CA 0.594 56.610 56.100 -0.140 0.000 1.073 420 R CB -0.179 29.822 30.300 -0.498 0.000 1.056 420 R HN 0.300 nan 8.270 nan 0.000 0.506 421 G N 0.370 109.202 108.800 0.053 0.000 2.143 421 G HA2 -0.204 3.756 3.960 0.001 0.000 0.248 421 G HA3 -0.204 3.756 3.960 0.001 0.000 0.248 421 G C 0.280 175.373 174.900 0.321 0.000 0.991 421 G CA 0.091 45.290 45.100 0.165 0.000 0.689 421 G HN 0.337 nan 8.290 nan 0.000 0.522 422 W N -0.116 121.189 121.300 0.008 0.000 2.476 422 W HA 0.431 5.091 4.660 0.000 0.000 0.281 422 W C 1.373 177.881 176.519 -0.017 0.000 1.230 422 W CA 1.063 58.405 57.345 -0.005 0.000 1.287 422 W CB -0.472 28.982 29.460 -0.010 0.000 1.108 422 W HN 0.578 nan 8.180 nan 0.000 0.567 423 I N 0.000 120.682 120.570 0.186 0.000 2.984 423 I HA 0.000 4.170 4.170 0.001 0.000 0.288 423 I CA 0.000 61.351 61.300 0.085 0.000 1.566 423 I CB 0.000 38.033 38.000 0.054 0.000 1.214 423 I HN 0.000 nan 8.210 nan 0.000 0.494