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 1wnf_1_B DATA FIRST_RESID 1 DATA SEQUENCE MRILILGMGG TIASVKGERG YESALSVSKI LKLAGISXXA KIEARDLMNV DATA SEQUENCE DSTLIQPSDW ERLAKEIEKE VWEYDGIVIT HGTDTMAYSA SMLSFMLRNP DATA SEQUENCE PIPIVLTGSM LPITEKNSDA PFNLRTALEF VKLGIRGIYI AFNGKVMLGV DATA SEQUENCE RASKIRSMGF DAFESINYPN VAEIKDDKLR ILHIPDFYGD EFFSDIKYEP DATA SEQUENCE KVLVIKLIPG LSGDIVREAL RLGYKGIILE GYGVGGIPYR GTDLFEVVSS DATA SEQUENCE ISKRIPVVLT TQAIYDGVDL QRYKVGRIAL EAGVIPAGDM TKEATITKLM DATA SEQUENCE WILGHTKNIE EVKQLMGKNI TGELTR 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.311 176.300 0.019 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.004 0.000 0.988 1 M CB 0.000 32.593 32.600 -0.012 0.000 1.302 2 R N 4.479 125.003 120.500 0.040 0.000 2.295 2 R HA 0.815 5.154 4.340 -0.000 0.000 0.324 2 R C -1.303 175.125 176.300 0.213 0.000 0.968 2 R CA -0.367 55.796 56.100 0.104 0.000 0.837 2 R CB 0.916 31.238 30.300 0.037 0.000 1.133 2 R HN 0.814 nan 8.270 nan 0.000 0.450 3 I N 4.787 125.468 120.570 0.185 0.000 2.530 3 I HA 0.321 4.491 4.170 -0.000 0.000 0.297 3 I C -0.870 175.215 176.117 -0.053 0.000 1.011 3 I CA -1.208 60.145 61.300 0.088 0.000 1.107 3 I CB 2.073 40.082 38.000 0.016 0.000 1.285 3 I HN 0.392 nan 8.210 nan 0.000 0.436 4 L N 7.379 128.403 121.223 -0.331 0.000 2.322 4 L HA 0.616 4.956 4.340 -0.000 0.000 0.281 4 L C -1.033 175.676 176.870 -0.269 0.000 1.014 4 L CA -0.062 54.449 54.840 -0.549 0.000 0.815 4 L CB 1.299 42.654 42.059 -1.173 0.000 1.247 4 L HN 0.402 nan 8.230 nan 0.000 0.421 5 I N 6.488 126.953 120.570 -0.176 0.000 2.411 5 I HA 0.339 4.509 4.170 -0.000 0.000 0.284 5 I C -0.870 175.201 176.117 -0.076 0.000 1.012 5 I CA -0.466 60.775 61.300 -0.097 0.000 1.119 5 I CB 1.368 39.334 38.000 -0.056 0.000 1.261 5 I HN 0.465 nan 8.210 nan 0.000 0.448 6 L N 5.639 126.827 121.223 -0.057 0.000 2.309 6 L HA 0.650 4.989 4.340 -0.000 0.000 0.282 6 L C 0.670 177.543 176.870 0.005 0.000 1.036 6 L CA -0.568 54.256 54.840 -0.027 0.000 0.806 6 L CB 1.519 43.567 42.059 -0.018 0.000 1.220 6 L HN 0.598 nan 8.230 nan 0.000 0.429 7 G N 2.502 111.307 108.800 0.008 0.000 2.371 7 G HA2 0.507 4.467 3.960 -0.000 0.000 0.326 7 G HA3 0.507 4.467 3.960 -0.000 0.000 0.326 7 G C 0.260 175.172 174.900 0.019 0.000 1.127 7 G CA -0.438 44.672 45.100 0.016 0.000 0.885 7 G HN 0.526 nan 8.290 nan 0.000 0.477 8 M N 0.901 120.508 119.600 0.011 0.000 2.279 8 M HA 0.279 4.758 4.480 -0.000 0.000 0.299 8 M C 1.142 177.389 176.300 -0.089 0.000 0.970 8 M CA 0.708 55.989 55.300 -0.030 0.000 1.065 8 M CB 0.101 32.682 32.600 -0.032 0.000 1.669 8 M HN 1.018 nan 8.290 nan 0.000 0.582 9 G N 0.322 109.087 108.800 -0.059 0.000 2.408 9 G HA2 0.278 4.238 3.960 -0.000 0.000 0.204 9 G HA3 0.278 4.238 3.960 -0.000 0.000 0.204 9 G C 0.025 174.898 174.900 -0.045 0.000 1.186 9 G CA -0.318 44.751 45.100 -0.052 0.000 1.139 9 G HN 0.951 nan 8.290 nan 0.000 0.563 10 G N -2.945 105.832 108.800 -0.038 0.000 2.757 10 G HA2 0.250 4.210 3.960 -0.000 0.000 0.638 10 G HA3 0.250 4.210 3.960 -0.000 0.000 0.638 10 G C 0.891 175.807 174.900 0.027 0.000 1.344 10 G CA 0.768 45.870 45.100 0.004 0.000 0.855 10 G HN 1.941 nan 8.290 nan 0.000 0.537 11 T N 0.163 114.748 114.554 0.051 0.000 2.737 11 T HA -0.168 4.182 4.350 -0.000 0.000 0.269 11 T C 2.463 177.153 174.700 -0.018 0.000 1.040 11 T CA 1.854 63.960 62.100 0.010 0.000 1.142 11 T CB -0.211 68.677 68.868 0.033 0.000 0.861 11 T HN 0.689 nan 8.240 nan 0.000 0.456 12 I N 0.556 121.144 120.570 0.030 0.000 2.567 12 I HA -0.109 4.061 4.170 -0.000 0.000 0.257 12 I C 1.890 178.007 176.117 -0.001 0.000 1.184 12 I CA 0.920 62.232 61.300 0.019 0.000 1.451 12 I CB -0.113 37.917 38.000 0.049 0.000 1.089 12 I HN 0.194 nan 8.210 nan 0.000 0.441 13 A N -0.819 122.001 122.820 -0.000 0.000 2.503 13 A HA 0.365 4.685 4.320 -0.000 0.000 0.263 13 A C 0.845 178.426 177.584 -0.005 0.000 1.258 13 A CA -0.233 51.802 52.037 -0.002 0.000 0.936 13 A CB -0.048 18.953 19.000 0.001 0.000 1.070 13 A HN 0.314 nan 8.150 nan 0.000 0.522 14 S N -1.110 114.576 115.700 -0.022 0.000 2.693 14 S HA 0.698 5.168 4.470 -0.000 0.000 0.276 14 S C -0.398 174.187 174.600 -0.025 0.000 1.192 14 S CA -0.380 57.811 58.200 -0.014 0.000 0.994 14 S CB 1.709 64.896 63.200 -0.021 0.000 1.012 14 S HN 0.297 nan 8.310 nan 0.000 0.550 15 V N 1.153 121.090 119.914 0.038 0.000 3.167 15 V HA 0.285 4.405 4.120 -0.000 0.000 0.293 15 V C -1.504 174.690 176.094 0.166 0.000 1.379 15 V CA -1.178 61.162 62.300 0.067 0.000 1.019 15 V CB 2.512 34.362 31.823 0.045 0.000 1.115 15 V HN 0.938 nan 8.190 nan 0.000 0.442 16 K N 2.089 122.611 120.400 0.204 0.000 2.383 16 K HA 0.539 4.859 4.320 -0.000 0.000 0.286 16 K C 0.552 177.211 176.600 0.098 0.000 1.051 16 K CA 0.217 56.620 56.287 0.194 0.000 0.974 16 K CB 0.820 33.425 32.500 0.176 0.000 0.968 16 K HN 0.828 nan 8.250 nan 0.000 0.475 17 G N 2.153 110.997 108.800 0.073 0.000 4.222 17 G HA2 0.066 4.026 3.960 -0.000 0.000 0.301 17 G HA3 0.066 4.026 3.960 -0.000 0.000 0.301 17 G C 0.290 175.205 174.900 0.025 0.000 1.171 17 G CA -0.386 44.740 45.100 0.044 0.000 0.937 17 G HN 0.893 nan 8.290 nan 0.000 0.557 18 E N -0.288 119.923 120.200 0.019 0.000 4.250 18 E HA -0.259 4.090 4.350 -0.000 0.000 0.325 18 E C 1.526 178.120 176.600 -0.011 0.000 0.640 18 E CA 1.534 57.936 56.400 0.003 0.000 1.343 18 E CB -0.871 28.833 29.700 0.006 0.000 1.759 18 E HN 0.446 nan 8.360 nan 0.000 0.401 19 R N 0.065 120.561 120.500 -0.007 0.000 2.609 19 R HA 0.450 4.789 4.340 -0.000 0.000 0.326 19 R C 0.766 177.047 176.300 -0.033 0.000 1.090 19 R CA 0.443 56.533 56.100 -0.016 0.000 1.072 19 R CB 0.621 30.919 30.300 -0.003 0.000 1.330 19 R HN 0.331 nan 8.270 nan 0.000 0.572 20 G N 0.718 109.482 108.800 -0.061 0.000 2.728 20 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.294 20 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.294 20 G C -0.814 174.069 174.900 -0.029 0.000 1.342 20 G CA -0.900 44.114 45.100 -0.144 0.000 0.866 20 G HN 0.154 nan 8.290 nan 0.000 0.534 21 Y N 1.556 121.865 120.300 0.016 0.000 2.480 21 Y HA 0.474 5.024 4.550 -0.000 0.000 0.338 21 Y C 1.268 177.178 175.900 0.017 0.000 1.220 21 Y CA 0.202 58.314 58.100 0.020 0.000 1.430 21 Y CB 0.632 39.108 38.460 0.027 0.000 1.311 21 Y HN 0.753 nan 8.280 nan 0.000 0.575 22 E N -0.776 119.535 120.200 0.185 0.000 2.347 22 E HA 0.416 4.766 4.350 -0.000 0.000 0.285 22 E C -1.316 175.325 176.600 0.068 0.000 0.925 22 E CA -1.119 55.342 56.400 0.100 0.000 0.779 22 E CB 1.252 30.993 29.700 0.068 0.000 1.233 22 E HN 0.464 nan 8.360 nan 0.000 0.414 23 S N 1.306 117.033 115.700 0.046 0.000 2.575 23 S HA 0.284 4.754 4.470 -0.000 0.000 0.295 23 S C 0.585 175.198 174.600 0.021 0.000 1.267 23 S CA 0.291 58.506 58.200 0.024 0.000 1.074 23 S CB 1.036 64.242 63.200 0.010 0.000 0.829 23 S HN 0.859 nan 8.310 nan 0.000 0.497 24 A N 2.809 125.639 122.820 0.017 0.000 2.680 24 A HA 0.430 4.750 4.320 -0.000 0.000 0.183 24 A C -0.241 177.350 177.584 0.011 0.000 1.506 24 A CA -0.249 51.798 52.037 0.016 0.000 1.119 24 A CB 0.170 19.184 19.000 0.023 0.000 1.424 24 A HN 0.593 nan 8.150 nan 0.000 0.540 25 L N 1.476 122.703 121.223 0.008 0.000 2.334 25 L HA 0.583 4.923 4.340 -0.000 0.000 0.275 25 L C 0.962 177.834 176.870 0.004 0.000 1.036 25 L CA -0.291 54.552 54.840 0.006 0.000 0.807 25 L CB 1.452 43.513 42.059 0.004 0.000 1.231 25 L HN 0.361 nan 8.230 nan 0.000 0.438 26 S N 1.161 116.864 115.700 0.005 0.000 2.669 26 S HA 0.392 4.862 4.470 -0.000 0.000 0.270 26 S C 1.190 175.791 174.600 0.003 0.000 1.225 26 S CA -0.673 57.530 58.200 0.004 0.000 0.991 26 S CB 1.127 64.330 63.200 0.005 0.000 0.987 26 S HN 0.291 nan 8.310 nan 0.000 0.552 27 V N 1.949 121.864 119.914 0.002 0.000 2.343 27 V HA -0.177 3.943 4.120 -0.000 0.000 0.247 27 V C 3.002 179.095 176.094 -0.001 0.000 1.051 27 V CA 2.281 64.581 62.300 -0.000 0.000 1.036 27 V CB -1.751 30.070 31.823 -0.004 0.000 0.654 27 V HN 1.046 nan 8.190 nan 0.000 0.451 28 S N 0.153 115.853 115.700 0.001 0.000 2.382 28 S HA -0.247 4.223 4.470 -0.000 0.000 0.228 28 S C 1.946 176.548 174.600 0.002 0.000 1.027 28 S CA 1.435 59.636 58.200 0.002 0.000 0.991 28 S CB -0.401 62.801 63.200 0.004 0.000 0.823 28 S HN 0.427 nan 8.310 nan 0.000 0.469 29 K N 1.286 121.688 120.400 0.003 0.000 2.155 29 K HA 0.328 4.648 4.320 -0.000 0.000 0.203 29 K C 1.833 178.434 176.600 0.002 0.000 1.052 29 K CA 0.843 57.132 56.287 0.004 0.000 0.948 29 K CB -0.579 31.924 32.500 0.005 0.000 0.728 29 K HN 0.493 nan 8.250 nan 0.000 0.448 30 I N 0.179 120.749 120.570 0.001 0.000 2.252 30 I HA -0.275 3.895 4.170 -0.000 0.000 0.245 30 I C 1.768 177.884 176.117 -0.001 0.000 1.102 30 I CA 1.050 62.350 61.300 0.000 0.000 1.385 30 I CB -0.168 37.832 38.000 0.001 0.000 1.064 30 I HN 0.086 nan 8.210 nan 0.000 0.414 31 L N 0.360 121.582 121.223 -0.001 0.000 2.083 31 L HA -0.220 4.119 4.340 -0.000 0.000 0.209 31 L C 2.517 179.386 176.870 -0.000 0.000 1.083 31 L CA 1.512 56.351 54.840 -0.002 0.000 0.752 31 L CB -0.598 41.460 42.059 -0.003 0.000 0.899 31 L HN 0.196 nan 8.230 nan 0.000 0.433 32 K N 0.204 120.604 120.400 0.001 0.000 2.062 32 K HA -0.088 4.232 4.320 -0.000 0.000 0.205 32 K C 2.091 178.692 176.600 0.002 0.000 1.051 32 K CA 1.003 57.291 56.287 0.002 0.000 0.941 32 K CB -0.166 32.336 32.500 0.003 0.000 0.719 32 K HN 0.213 nan 8.250 nan 0.000 0.440 33 L N 0.530 121.754 121.223 0.002 0.000 2.191 33 L HA -0.152 4.188 4.340 -0.000 0.000 0.212 33 L C 2.337 179.208 176.870 0.001 0.000 1.103 33 L CA 0.834 55.675 54.840 0.002 0.000 0.769 33 L CB -0.360 41.700 42.059 0.002 0.000 0.908 33 L HN 0.204 nan 8.230 nan 0.000 0.438 34 A N -0.564 122.256 122.820 0.000 0.000 2.132 34 A HA 0.290 4.610 4.320 -0.000 0.000 0.213 34 A C 1.581 179.166 177.584 0.001 0.000 1.154 34 A CA 0.722 52.760 52.037 0.001 0.000 0.753 34 A CB -0.221 18.778 19.000 -0.001 0.000 0.826 34 A HN 0.454 nan 8.150 nan 0.000 0.469 35 G N -0.460 108.340 108.800 0.001 0.000 2.370 35 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.268 35 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.268 35 G C -0.277 174.624 174.900 0.002 0.000 1.122 35 G CA 0.217 45.317 45.100 0.001 0.000 0.963 35 G HN 0.488 nan 8.290 nan 0.000 0.500 36 I N 0.947 121.518 120.570 0.001 0.000 2.436 36 I HA 0.717 4.887 4.170 -0.000 0.000 0.289 36 I C 0.384 176.501 176.117 0.001 0.000 1.010 36 I CA -0.131 61.169 61.300 0.000 0.000 1.098 36 I CB 2.086 40.085 38.000 -0.002 0.000 1.266 36 I HN 0.632 nan 8.210 nan 0.000 0.434 41 K N 2.045 122.459 120.400 0.023 0.000 2.267 41 K HA 0.530 4.850 4.320 -0.000 0.000 0.282 41 K C -0.969 175.665 176.600 0.056 0.000 1.078 41 K CA 0.035 56.344 56.287 0.038 0.000 0.903 41 K CB 0.325 32.850 32.500 0.041 0.000 1.111 41 K HN 0.597 nan 8.250 nan 0.000 0.475 42 I N 2.698 123.293 120.570 0.042 0.000 2.355 42 I HA 0.185 4.355 4.170 -0.000 0.000 0.288 42 I C 0.279 176.417 176.117 0.034 0.000 0.999 42 I CA -0.622 60.698 61.300 0.032 0.000 1.163 42 I CB 1.563 39.569 38.000 0.010 0.000 1.316 42 I HN 0.421 nan 8.210 nan 0.000 0.454 43 E N 5.906 126.128 120.200 0.037 0.000 2.134 43 E HA 0.654 5.004 4.350 -0.000 0.000 0.278 43 E C -0.950 175.633 176.600 -0.028 0.000 0.959 43 E CA -0.653 55.766 56.400 0.032 0.000 0.783 43 E CB 1.455 31.217 29.700 0.104 0.000 1.095 43 E HN 0.720 nan 8.360 nan 0.000 0.399 44 A N 4.984 127.797 122.820 -0.013 0.000 2.305 44 A HA 0.643 4.963 4.320 -0.000 0.000 0.322 44 A C -0.439 177.134 177.584 -0.017 0.000 1.187 44 A CA -0.609 51.414 52.037 -0.023 0.000 0.825 44 A CB 0.899 19.893 19.000 -0.010 0.000 1.164 44 A HN 0.738 nan 8.150 nan 0.000 0.498 45 R N 1.705 122.189 120.500 -0.026 0.000 2.604 45 R HA 0.375 4.715 4.340 -0.000 0.000 0.281 45 R C -1.884 174.412 176.300 -0.007 0.000 1.020 45 R CA -0.487 55.605 56.100 -0.013 0.000 0.899 45 R CB 1.556 31.844 30.300 -0.020 0.000 1.205 45 R HN 0.742 nan 8.270 nan 0.000 0.450 46 D N 5.600 126.001 120.400 0.002 0.000 2.274 46 D HA 0.166 4.806 4.640 -0.000 0.000 0.239 46 D C 0.753 177.059 176.300 0.011 0.000 1.104 46 D CA -0.152 53.851 54.000 0.005 0.000 0.840 46 D CB 1.881 42.684 40.800 0.006 0.000 1.100 46 D HN 0.480 nan 8.370 nan 0.000 0.477 47 L N 1.817 123.048 121.223 0.014 0.000 2.253 47 L HA 0.159 4.499 4.340 -0.000 0.000 0.205 47 L C 0.950 177.830 176.870 0.017 0.000 1.078 47 L CA 0.827 55.680 54.840 0.022 0.000 0.805 47 L CB 0.074 42.154 42.059 0.035 0.000 0.963 47 L HN 0.453 nan 8.230 nan 0.000 0.459 48 M N -3.390 116.215 119.600 0.009 0.000 2.956 48 M HA 0.344 4.824 4.480 -0.000 0.000 0.272 48 M C -1.741 174.552 176.300 -0.010 0.000 1.132 48 M CA -0.764 54.535 55.300 -0.001 0.000 0.805 48 M CB 1.868 34.464 32.600 -0.006 0.000 1.639 48 M HN -0.292 nan 8.290 nan 0.000 0.520 49 N N 1.237 119.928 118.700 -0.015 0.000 2.727 49 N HA 0.506 5.246 4.740 -0.000 0.000 0.252 49 N C -2.299 173.196 175.510 -0.025 0.000 1.283 49 N CA -0.154 52.885 53.050 -0.019 0.000 0.782 49 N CB 1.391 39.874 38.487 -0.008 0.000 1.199 49 N HN 0.605 nan 8.380 nan 0.000 0.520 50 V N 1.730 121.617 119.914 -0.045 0.000 2.465 50 V HA 0.273 4.393 4.120 -0.000 0.000 0.279 50 V C 0.342 176.411 176.094 -0.042 0.000 1.045 50 V CA -0.737 61.534 62.300 -0.048 0.000 0.938 50 V CB 1.121 32.901 31.823 -0.072 0.000 0.986 50 V HN 0.454 nan 8.190 nan 0.000 0.467 51 D N 2.373 122.761 120.400 -0.019 0.000 2.419 51 D HA 0.114 4.754 4.640 -0.000 0.000 0.236 51 D C 0.427 176.727 176.300 -0.001 0.000 1.165 51 D CA 0.506 54.508 54.000 0.002 0.000 0.882 51 D CB 0.411 41.220 40.800 0.014 0.000 1.201 51 D HN 0.586 nan 8.370 nan 0.000 0.443 52 S N 0.227 115.942 115.700 0.026 0.000 2.558 52 S HA 0.186 4.656 4.470 -0.000 0.000 0.288 52 S C 1.001 175.624 174.600 0.038 0.000 1.318 52 S CA 0.686 58.910 58.200 0.040 0.000 1.056 52 S CB 0.493 63.740 63.200 0.078 0.000 0.853 52 S HN 0.791 nan 8.310 nan 0.000 0.505 53 T N -0.354 114.226 114.554 0.043 0.000 6.424 53 T HA -0.159 4.191 4.350 -0.000 0.000 0.279 53 T C 0.397 175.095 174.700 -0.003 0.000 2.176 53 T CA 0.810 62.930 62.100 0.033 0.000 3.628 53 T CB -1.550 67.337 68.868 0.031 0.000 1.165 53 T HN 0.384 nan 8.240 nan 0.000 1.080 54 L N 0.761 121.973 121.223 -0.018 0.000 2.640 54 L HA 0.529 4.869 4.340 -0.000 0.000 0.230 54 L C 1.043 177.866 176.870 -0.078 0.000 1.123 54 L CA -0.370 54.444 54.840 -0.044 0.000 0.900 54 L CB 0.130 42.167 42.059 -0.036 0.000 1.146 54 L HN 0.535 nan 8.230 nan 0.000 0.484 55 I N 1.306 121.830 120.570 -0.078 0.000 2.710 55 I HA -0.028 4.142 4.170 -0.000 0.000 0.286 55 I C 0.705 176.677 176.117 -0.241 0.000 1.181 55 I CA 0.550 61.775 61.300 -0.124 0.000 1.430 55 I CB 0.174 38.168 38.000 -0.011 0.000 1.367 55 I HN 0.430 nan 8.210 nan 0.000 0.577 56 Q N 6.931 126.517 119.800 -0.356 0.000 2.433 56 Q HA 0.486 4.825 4.340 -0.000 0.000 0.279 56 Q C -2.578 172.923 176.000 -0.832 0.000 1.105 56 Q CA -1.786 53.740 55.803 -0.461 0.000 0.815 56 Q CB 1.734 30.316 28.738 -0.260 0.000 1.403 56 Q HN 0.161 nan 8.270 nan 0.000 0.435 57 P HA -0.282 nan 4.420 nan 0.000 0.216 57 P C 1.555 178.563 177.300 -0.487 0.000 1.154 57 P CA 2.181 64.602 63.100 -1.132 0.000 0.865 57 P CB 0.096 31.554 31.700 -0.403 0.000 0.789 58 S N -0.805 114.779 115.700 -0.192 0.000 2.392 58 S HA -0.235 4.235 4.470 -0.000 0.000 0.232 58 S C 1.670 176.248 174.600 -0.036 0.000 1.041 58 S CA 1.866 60.063 58.200 -0.006 0.000 1.026 58 S CB -1.176 62.013 63.200 -0.018 0.000 0.845 58 S HN 0.104 nan 8.310 nan 0.000 0.465 59 D N -0.042 120.250 120.400 -0.180 0.000 2.219 59 D HA -0.066 4.574 4.640 -0.000 0.000 0.205 59 D C 1.503 177.849 176.300 0.077 0.000 0.970 59 D CA 0.688 54.639 54.000 -0.082 0.000 0.851 59 D CB -0.284 40.436 40.800 -0.133 0.000 0.943 59 D HN 0.607 nan 8.370 nan 0.000 0.488 60 W N 1.669 122.984 121.300 0.025 0.000 2.388 60 W HA -0.025 4.635 4.660 -0.000 0.000 0.294 60 W C 2.295 178.848 176.519 0.056 0.000 1.212 60 W CA 0.174 57.528 57.345 0.014 0.000 1.271 60 W CB -0.992 28.419 29.460 -0.081 0.000 1.126 60 W HN 0.166 nan 8.180 nan 0.000 0.535 61 E N 0.884 121.272 120.200 0.313 0.000 2.031 61 E HA -0.270 4.080 4.350 -0.000 0.000 0.193 61 E C 2.322 179.045 176.600 0.205 0.000 0.994 61 E CA 1.874 58.446 56.400 0.287 0.000 0.800 61 E CB -0.102 29.788 29.700 0.316 0.000 0.752 61 E HN -0.097 nan 8.360 nan 0.000 0.447 62 R N 0.749 121.345 120.500 0.161 0.000 2.091 62 R HA -0.102 4.238 4.340 -0.000 0.000 0.238 62 R C 2.354 178.731 176.300 0.127 0.000 1.136 62 R CA 1.476 57.649 56.100 0.122 0.000 0.959 62 R CB -0.792 29.560 30.300 0.088 0.000 0.856 62 R HN 0.371 nan 8.270 nan 0.000 0.437 63 L N -0.467 120.847 121.223 0.152 0.000 2.027 63 L HA -0.071 4.269 4.340 -0.000 0.000 0.206 63 L C 2.192 179.142 176.870 0.134 0.000 1.074 63 L CA 1.603 56.530 54.840 0.144 0.000 0.745 63 L CB -0.610 41.562 42.059 0.187 0.000 0.898 63 L HN 0.435 nan 8.230 nan 0.000 0.433 64 A N 0.002 122.919 122.820 0.161 0.000 1.908 64 A HA -0.253 4.067 4.320 -0.000 0.000 0.218 64 A C 2.223 179.900 177.584 0.155 0.000 1.181 64 A CA 1.860 53.990 52.037 0.155 0.000 0.627 64 A CB -0.394 18.716 19.000 0.183 0.000 0.818 64 A HN 0.400 nan 8.150 nan 0.000 0.445 65 K N -0.844 119.648 120.400 0.154 0.000 2.097 65 K HA -0.162 4.158 4.320 -0.000 0.000 0.206 65 K C 2.085 178.760 176.600 0.126 0.000 1.049 65 K CA 1.452 57.826 56.287 0.145 0.000 0.933 65 K CB -0.066 32.513 32.500 0.132 0.000 0.717 65 K HN 0.503 nan 8.250 nan 0.000 0.442 66 E N 1.397 121.661 120.200 0.107 0.000 2.047 66 E HA -0.107 4.243 4.350 -0.000 0.000 0.191 66 E C 1.740 178.384 176.600 0.073 0.000 0.987 66 E CA 1.120 57.570 56.400 0.084 0.000 0.799 66 E CB -0.086 29.653 29.700 0.066 0.000 0.752 66 E HN 0.203 nan 8.360 nan 0.000 0.449 67 I N 0.737 121.347 120.570 0.067 0.000 2.226 67 I HA -0.233 3.937 4.170 -0.000 0.000 0.245 67 I C 2.552 178.695 176.117 0.042 0.000 1.100 67 I CA 1.428 62.748 61.300 0.033 0.000 1.374 67 I CB -0.380 37.639 38.000 0.031 0.000 1.057 67 I HN 0.275 nan 8.210 nan 0.000 0.413 68 E N 2.087 122.364 120.200 0.129 0.000 2.130 68 E HA -0.287 4.063 4.350 -0.000 0.000 0.196 68 E C 1.968 178.664 176.600 0.159 0.000 0.998 68 E CA 1.624 58.152 56.400 0.213 0.000 0.806 68 E CB 0.011 29.881 29.700 0.283 0.000 0.738 68 E HN 0.561 nan 8.360 nan 0.000 0.459 69 K N -0.730 119.755 120.400 0.142 0.000 2.444 69 K HA 0.031 4.351 4.320 -0.000 0.000 0.193 69 K C 0.966 177.650 176.600 0.140 0.000 1.024 69 K CA 0.445 56.826 56.287 0.156 0.000 1.077 69 K CB 0.529 33.113 32.500 0.141 0.000 0.833 69 K HN -0.030 nan 8.250 nan 0.000 0.517 70 E N 0.549 120.807 120.200 0.097 0.000 2.514 70 E HA 0.016 4.366 4.350 -0.000 0.000 0.215 70 E C 1.572 178.220 176.600 0.081 0.000 0.946 70 E CA 0.085 56.585 56.400 0.166 0.000 1.038 70 E CB 0.549 30.355 29.700 0.175 0.000 1.069 70 E HN 0.068 nan 8.360 nan 0.000 0.503 71 V N 0.009 119.817 119.914 -0.176 0.000 2.688 71 V HA -0.190 3.930 4.120 -0.000 0.000 0.256 71 V C 0.895 176.640 176.094 -0.582 0.000 1.084 71 V CA 1.583 63.586 62.300 -0.495 0.000 1.103 71 V CB -0.352 30.910 31.823 -0.935 0.000 0.688 71 V HN 0.349 nan 8.190 nan 0.000 0.480 72 W N -1.260 119.983 121.300 -0.095 0.000 3.220 72 W HA 0.256 4.916 4.660 -0.000 0.000 0.328 72 W C 1.737 178.199 176.519 -0.096 0.000 1.205 72 W CA -0.367 56.916 57.345 -0.103 0.000 1.773 72 W CB 0.495 29.898 29.460 -0.095 0.000 1.086 72 W HN 0.127 nan 8.180 nan 0.000 0.622 73 E N -0.916 119.314 120.200 0.051 0.000 2.526 73 E HA 0.136 4.486 4.350 -0.000 0.000 0.208 73 E C -0.715 175.573 176.600 -0.519 0.000 0.997 73 E CA 0.275 56.556 56.400 -0.198 0.000 0.961 73 E CB 0.366 29.912 29.700 -0.256 0.000 1.030 73 E HN 0.206 nan 8.360 nan 0.000 0.483 74 Y N -0.344 119.936 120.300 -0.034 0.000 2.581 74 Y HA 0.260 4.810 4.550 -0.000 0.000 0.345 74 Y C 0.965 176.821 175.900 -0.073 0.000 1.036 74 Y CA -0.978 57.093 58.100 -0.048 0.000 1.042 74 Y CB 1.441 39.868 38.460 -0.055 0.000 1.289 74 Y HN -0.254 nan 8.280 nan 0.000 0.471 75 D N 0.570 121.032 120.400 0.104 0.000 2.354 75 D HA 0.233 4.873 4.640 -0.000 0.000 0.209 75 D C 0.455 176.748 176.300 -0.011 0.000 1.015 75 D CA 0.701 54.709 54.000 0.012 0.000 0.867 75 D CB 0.878 41.676 40.800 -0.004 0.000 0.933 75 D HN 0.674 nan 8.370 nan 0.000 0.520 76 G N 0.200 109.015 108.800 0.025 0.000 2.667 76 G HA2 0.549 4.509 3.960 -0.000 0.000 0.294 76 G HA3 0.549 4.509 3.960 -0.000 0.000 0.294 76 G C -1.659 173.219 174.900 -0.036 0.000 1.467 76 G CA -0.664 44.426 45.100 -0.018 0.000 0.852 76 G HN -0.003 nan 8.290 nan 0.000 0.521 77 I N 0.580 121.119 120.570 -0.052 0.000 2.533 77 I HA 0.501 4.671 4.170 -0.000 0.000 0.290 77 I C -0.582 175.507 176.117 -0.046 0.000 1.056 77 I CA -1.119 60.126 61.300 -0.092 0.000 1.057 77 I CB 2.490 40.425 38.000 -0.108 0.000 1.240 77 I HN 0.242 nan 8.210 nan 0.000 0.423 78 V N 6.863 126.744 119.914 -0.055 0.000 2.628 78 V HA 0.539 4.659 4.120 -0.000 0.000 0.306 78 V C -0.311 175.768 176.094 -0.025 0.000 1.045 78 V CA -0.523 61.761 62.300 -0.027 0.000 0.905 78 V CB 2.367 34.175 31.823 -0.024 0.000 0.997 78 V HN 0.451 nan 8.190 nan 0.000 0.436 79 I N 3.328 123.897 120.570 -0.002 0.000 2.447 79 I HA 0.367 4.537 4.170 -0.000 0.000 0.287 79 I C 0.152 176.306 176.117 0.061 0.000 1.023 79 I CA -0.399 60.919 61.300 0.029 0.000 1.083 79 I CB 2.370 40.396 38.000 0.044 0.000 1.245 79 I HN 0.706 nan 8.210 nan 0.000 0.434 80 T N 1.371 115.965 114.554 0.067 0.000 2.749 80 T HA 0.481 4.831 4.350 -0.000 0.000 0.295 80 T C -0.578 174.209 174.700 0.145 0.000 0.936 80 T CA -0.402 61.748 62.100 0.085 0.000 1.060 80 T CB 0.834 69.729 68.868 0.045 0.000 0.904 80 T HN 0.613 nan 8.240 nan 0.000 0.500 81 H N 0.851 119.955 119.070 0.056 0.000 2.946 81 H HA 0.612 5.168 4.556 -0.000 0.000 0.365 81 H C 0.445 175.835 175.328 0.103 0.000 1.197 81 H CA -0.447 55.646 56.048 0.074 0.000 1.131 81 H CB 1.670 31.474 29.762 0.068 0.000 1.849 81 H HN 1.008 nan 8.280 nan 0.000 0.555 82 G N -0.130 108.685 108.800 0.026 0.000 2.527 82 G HA2 0.191 4.151 3.960 -0.000 0.000 0.248 82 G HA3 0.191 4.151 3.960 -0.000 0.000 0.248 82 G C 1.014 176.125 174.900 0.352 0.000 1.231 82 G CA 0.171 45.363 45.100 0.152 0.000 0.838 82 G HN 0.786 nan 8.290 nan 0.000 0.570 83 T N -1.156 113.579 114.554 0.301 0.000 2.857 83 T HA -0.102 4.247 4.350 -0.000 0.000 0.266 83 T C 1.523 176.424 174.700 0.336 0.000 1.048 83 T CA 1.535 63.849 62.100 0.358 0.000 1.139 83 T CB -0.147 68.906 68.868 0.308 0.000 0.874 83 T HN 0.404 nan 8.240 nan 0.000 0.455 84 D N 2.345 122.888 120.400 0.239 0.000 2.149 84 D HA -0.111 4.529 4.640 -0.000 0.000 0.194 84 D C 2.051 178.542 176.300 0.319 0.000 1.001 84 D CA 2.200 56.325 54.000 0.209 0.000 0.849 84 D CB -0.421 40.472 40.800 0.156 0.000 0.939 84 D HN 0.727 nan 8.370 nan 0.000 0.449 85 T N -2.812 111.981 114.554 0.398 0.000 3.182 85 T HA 0.238 4.588 4.350 -0.000 0.000 0.277 85 T C 1.530 176.508 174.700 0.464 0.000 1.013 85 T CA -0.262 62.171 62.100 0.554 0.000 0.900 85 T CB 0.148 69.299 68.868 0.471 0.000 1.098 85 T HN -0.055 nan 8.240 nan 0.000 0.543 86 M N 1.364 121.146 119.600 0.303 0.000 2.108 86 M HA -0.000 4.480 4.480 -0.000 0.000 0.261 86 M C 2.485 178.705 176.300 -0.133 0.000 1.066 86 M CA 2.095 57.348 55.300 -0.078 0.000 1.107 86 M CB -0.372 32.166 32.600 -0.103 0.000 1.356 86 M HN 0.507 nan 8.290 nan 0.000 0.406 87 A N -0.804 122.012 122.820 -0.006 0.000 1.972 87 A HA -0.186 4.134 4.320 -0.000 0.000 0.219 87 A C 1.665 179.128 177.584 -0.201 0.000 1.169 87 A CA 1.320 53.279 52.037 -0.129 0.000 0.635 87 A CB -1.045 17.898 19.000 -0.095 0.000 0.810 87 A HN 0.630 nan 8.150 nan 0.000 0.446 88 Y N 0.388 120.672 120.300 -0.027 0.000 2.163 88 Y HA -0.152 4.397 4.550 -0.000 0.000 0.288 88 Y C 3.063 178.736 175.900 -0.378 0.000 1.136 88 Y CA 1.654 59.706 58.100 -0.081 0.000 1.147 88 Y CB -0.528 38.072 38.460 0.233 0.000 0.987 88 Y HN 0.265 nan 8.280 nan 0.000 0.509 89 S N -0.165 115.495 115.700 -0.066 0.000 2.356 89 S HA -0.229 4.241 4.470 -0.000 0.000 0.223 89 S C 2.352 176.731 174.600 -0.368 0.000 1.032 89 S CA 1.056 59.077 58.200 -0.299 0.000 1.005 89 S CB -0.764 62.365 63.200 -0.119 0.000 0.867 89 S HN 0.512 nan 8.310 nan 0.000 0.449 90 A N 1.417 124.051 122.820 -0.310 0.000 1.883 90 A HA -0.116 4.204 4.320 -0.000 0.000 0.217 90 A C 2.356 179.728 177.584 -0.353 0.000 1.186 90 A CA 2.064 53.921 52.037 -0.300 0.000 0.624 90 A CB -0.977 17.853 19.000 -0.284 0.000 0.822 90 A HN 0.455 nan 8.150 nan 0.000 0.444 91 S N -1.028 114.456 115.700 -0.361 0.000 2.345 91 S HA -0.174 4.296 4.470 -0.000 0.000 0.220 91 S C 2.015 176.361 174.600 -0.423 0.000 1.031 91 S CA 1.838 59.794 58.200 -0.407 0.000 0.996 91 S CB -0.372 62.689 63.200 -0.232 0.000 0.882 91 S HN 0.564 nan 8.310 nan 0.000 0.445 92 M N 1.800 121.150 119.600 -0.417 0.000 2.149 92 M HA 0.029 4.509 4.480 -0.000 0.000 0.261 92 M C 1.683 177.810 176.300 -0.287 0.000 1.064 92 M CA 1.462 56.533 55.300 -0.382 0.000 1.102 92 M CB -0.777 31.249 32.600 -0.958 0.000 1.369 92 M HN 0.236 nan 8.290 nan 0.000 0.408 93 L N -1.165 119.869 121.223 -0.316 0.000 2.083 93 L HA -0.188 4.152 4.340 -0.000 0.000 0.209 93 L C 2.234 178.965 176.870 -0.231 0.000 1.083 93 L CA 1.229 55.956 54.840 -0.189 0.000 0.752 93 L CB -0.860 41.109 42.059 -0.150 0.000 0.899 93 L HN 0.297 nan 8.230 nan 0.000 0.433 94 S N -0.279 115.185 115.700 -0.393 0.000 2.382 94 S HA -0.116 4.354 4.470 -0.000 0.000 0.228 94 S C 1.739 175.993 174.600 -0.575 0.000 1.027 94 S CA 1.350 59.260 58.200 -0.483 0.000 0.991 94 S CB -0.293 62.498 63.200 -0.682 0.000 0.823 94 S HN 0.304 nan 8.310 nan 0.000 0.469 95 F N 1.114 120.790 119.950 -0.456 0.000 2.234 95 F HA 0.122 4.649 4.527 -0.000 0.000 0.296 95 F C 2.368 177.686 175.800 -0.803 0.000 1.089 95 F CA 0.568 58.052 58.000 -0.861 0.000 1.343 95 F CB -0.377 37.912 39.000 -1.186 0.000 1.040 95 F HN 0.118 nan 8.300 nan 0.000 0.498 96 M N -0.470 119.006 119.600 -0.208 0.000 2.236 96 M HA 0.004 4.483 4.480 -0.000 0.000 0.266 96 M C 0.237 176.574 176.300 0.061 0.000 1.070 96 M CA 1.214 56.567 55.300 0.089 0.000 1.137 96 M CB -0.024 32.693 32.600 0.194 0.000 1.378 96 M HN -0.038 nan 8.290 nan 0.000 0.426 97 L N 1.138 122.361 121.223 -0.001 0.000 2.435 97 L HA 0.377 4.717 4.340 -0.000 0.000 0.253 97 L C -0.327 176.566 176.870 0.039 0.000 1.087 97 L CA -0.334 54.518 54.840 0.020 0.000 0.950 97 L CB 0.451 42.600 42.059 0.149 0.000 1.304 97 L HN 0.095 nan 8.230 nan 0.000 0.453 98 R N 2.352 122.896 120.500 0.072 0.000 2.441 98 R HA 0.262 4.602 4.340 -0.000 0.000 0.284 98 R C 0.085 176.492 176.300 0.178 0.000 1.070 98 R CA -0.576 55.648 56.100 0.208 0.000 1.047 98 R CB 0.568 31.122 30.300 0.423 0.000 1.016 98 R HN 0.485 nan 8.270 nan 0.000 0.477 99 N N 0.816 119.659 118.700 0.238 0.000 2.727 99 N HA -0.109 4.631 4.740 -0.000 0.000 0.251 99 N C -2.543 173.027 175.510 0.100 0.000 1.040 99 N CA 0.445 53.576 53.050 0.135 0.000 0.712 99 N CB -1.213 37.303 38.487 0.047 0.000 0.912 99 N HN 0.489 nan 8.380 nan 0.000 0.545 100 P HA 0.054 nan 4.420 nan 0.000 0.268 100 P C -1.534 175.580 177.300 -0.309 0.000 1.205 100 P CA -0.801 62.253 63.100 -0.077 0.000 0.771 100 P CB 0.684 32.302 31.700 -0.137 0.000 0.858 101 P HA 0.026 nan 4.420 nan 0.000 0.227 101 P C 0.675 177.786 177.300 -0.315 0.000 1.161 101 P CA 1.056 63.908 63.100 -0.413 0.000 0.788 101 P CB 0.282 31.549 31.700 -0.722 0.000 0.822 102 I N -4.782 115.587 120.570 -0.336 0.000 3.206 102 I HA 0.682 4.852 4.170 -0.000 0.000 0.313 102 I C -3.138 172.894 176.117 -0.142 0.000 1.103 102 I CA -3.676 57.495 61.300 -0.215 0.000 0.985 102 I CB 1.683 39.562 38.000 -0.201 0.000 1.240 102 I HN -0.436 nan 8.210 nan 0.000 0.464 103 P HA 0.449 nan 4.420 nan 0.000 0.282 103 P C -1.023 176.320 177.300 0.072 0.000 1.262 103 P CA 0.132 63.271 63.100 0.066 0.000 0.773 103 P CB 0.648 32.348 31.700 -0.000 0.000 0.879 104 I N 3.563 124.207 120.570 0.124 0.000 2.410 104 I HA 0.400 4.570 4.170 -0.000 0.000 0.286 104 I C -0.416 175.768 176.117 0.112 0.000 1.009 104 I CA -0.929 60.403 61.300 0.054 0.000 1.111 104 I CB 2.051 40.040 38.000 -0.019 0.000 1.262 104 I HN 0.071 nan 8.210 nan 0.000 0.443 105 V N 8.023 127.982 119.914 0.075 0.000 2.531 105 V HA 0.546 4.666 4.120 -0.000 0.000 0.301 105 V C -0.995 175.086 176.094 -0.022 0.000 1.034 105 V CA -0.467 61.856 62.300 0.039 0.000 0.865 105 V CB 1.936 33.775 31.823 0.027 0.000 0.995 105 V HN 0.496 nan 8.190 nan 0.000 0.424 106 L N 5.841 127.025 121.223 -0.064 0.000 2.325 106 L HA 0.848 5.188 4.340 -0.000 0.000 0.279 106 L C 0.380 177.210 176.870 -0.068 0.000 1.054 106 L CA 0.561 55.357 54.840 -0.073 0.000 0.804 106 L CB 1.720 43.690 42.059 -0.148 0.000 1.200 106 L HN 0.861 nan 8.230 nan 0.000 0.436 107 T N 0.328 114.883 114.554 0.002 0.000 2.792 107 T HA 0.852 5.202 4.350 -0.000 0.000 0.303 107 T C -0.538 174.252 174.700 0.149 0.000 1.310 107 T CA 0.112 62.250 62.100 0.064 0.000 1.007 107 T CB 1.662 70.528 68.868 -0.003 0.000 1.335 107 T HN 0.841 nan 8.240 nan 0.000 0.504 108 G N 0.931 109.881 108.800 0.249 0.000 2.604 108 G HA2 0.674 4.634 3.960 -0.000 0.000 0.242 108 G HA3 0.674 4.634 3.960 -0.000 0.000 0.242 108 G C -1.125 173.919 174.900 0.240 0.000 1.208 108 G CA 0.243 45.504 45.100 0.268 0.000 0.912 108 G HN 1.638 nan 8.290 nan 0.000 0.502 109 S N -1.696 114.199 115.700 0.326 0.000 2.587 109 S HA 0.493 4.963 4.470 -0.000 0.000 0.269 109 S C 0.279 175.090 174.600 0.351 0.000 1.154 109 S CA -0.559 57.782 58.200 0.234 0.000 0.824 109 S CB 1.599 64.847 63.200 0.081 0.000 1.118 109 S HN 0.391 nan 8.310 nan 0.000 0.462 110 M N 0.379 120.186 119.600 0.344 0.000 2.501 110 M HA 0.428 4.908 4.480 -0.000 0.000 0.261 110 M C -0.157 176.203 176.300 0.100 0.000 1.129 110 M CA 0.826 56.266 55.300 0.234 0.000 1.126 110 M CB -1.059 31.637 32.600 0.160 0.000 1.359 110 M HN 0.610 nan 8.290 nan 0.000 0.471 111 L N 1.015 122.300 121.223 0.104 0.000 2.401 111 L HA 0.454 4.794 4.340 -0.000 0.000 0.266 111 L C -2.253 174.573 176.870 -0.073 0.000 0.991 111 L CA -1.968 52.865 54.840 -0.012 0.000 0.818 111 L CB 2.481 44.605 42.059 0.108 0.000 1.321 111 L HN -0.122 nan 8.230 nan 0.000 0.413 112 P HA 0.123 nan 4.420 nan 0.000 0.272 112 P C 0.881 178.138 177.300 -0.070 0.000 1.230 112 P CA -0.169 62.825 63.100 -0.176 0.000 0.788 112 P CB 1.048 32.572 31.700 -0.293 0.000 0.949 113 I N 0.714 121.261 120.570 -0.038 0.000 2.657 113 I HA -0.218 3.952 4.170 -0.000 0.000 0.261 113 I C 2.145 178.259 176.117 -0.006 0.000 1.212 113 I CA 1.957 63.250 61.300 -0.012 0.000 1.453 113 I CB -1.227 36.769 38.000 -0.008 0.000 1.092 113 I HN 0.451 nan 8.210 nan 0.000 0.452 114 T N -2.414 112.132 114.554 -0.013 0.000 2.985 114 T HA -0.018 4.332 4.350 -0.000 0.000 0.266 114 T C 0.836 175.548 174.700 0.021 0.000 1.076 114 T CA 0.258 62.362 62.100 0.006 0.000 1.135 114 T CB -0.120 68.756 68.868 0.013 0.000 0.890 114 T HN 0.116 nan 8.240 nan 0.000 0.480 115 E N 2.199 122.410 120.200 0.019 0.000 2.349 115 E HA 0.368 4.718 4.350 -0.000 0.000 0.265 115 E C 0.088 176.719 176.600 0.051 0.000 1.064 115 E CA -0.577 55.853 56.400 0.050 0.000 0.886 115 E CB 0.791 30.530 29.700 0.066 0.000 1.036 115 E HN 0.653 nan 8.360 nan 0.000 0.413 116 K N 1.283 121.718 120.400 0.058 0.000 2.258 116 K HA 0.194 4.514 4.320 -0.000 0.000 0.264 116 K C -0.434 176.208 176.600 0.069 0.000 1.007 116 K CA -0.049 56.267 56.287 0.048 0.000 0.941 116 K CB 0.302 32.827 32.500 0.042 0.000 0.966 116 K HN 0.619 nan 8.250 nan 0.000 0.480 117 N N -0.530 118.192 118.700 0.037 0.000 2.741 117 N HA -0.236 4.504 4.740 -0.000 0.000 0.250 117 N C -0.809 174.736 175.510 0.058 0.000 1.115 117 N CA 0.527 53.592 53.050 0.026 0.000 0.724 117 N CB -1.007 37.537 38.487 0.095 0.000 1.090 117 N HN 0.701 nan 8.380 nan 0.000 0.558 118 S N 0.821 116.553 115.700 0.054 0.000 2.572 118 S HA 0.056 4.526 4.470 -0.000 0.000 0.279 118 S C 1.107 175.706 174.600 -0.002 0.000 1.341 118 S CA -0.052 58.202 58.200 0.091 0.000 1.043 118 S CB 0.644 63.874 63.200 0.050 0.000 0.887 118 S HN 0.309 nan 8.310 nan 0.000 0.516 119 D N 3.142 123.578 120.400 0.061 0.000 2.349 119 D HA 0.140 4.780 4.640 -0.000 0.000 0.214 119 D C 1.653 177.944 176.300 -0.015 0.000 1.063 119 D CA 0.552 54.526 54.000 -0.045 0.000 0.847 119 D CB -0.463 40.341 40.800 0.006 0.000 0.933 119 D HN 0.459 nan 8.370 nan 0.000 0.513 120 A N 2.100 124.922 122.820 0.003 0.000 1.865 120 A HA -0.102 4.218 4.320 -0.000 0.000 0.217 120 A C -0.007 177.568 177.584 -0.016 0.000 1.191 120 A CA 1.478 53.504 52.037 -0.017 0.000 0.623 120 A CB -1.525 17.474 19.000 -0.001 0.000 0.826 120 A HN 0.229 nan 8.150 nan 0.000 0.444 121 P HA -0.160 nan 4.420 nan 0.000 0.215 121 P C 1.468 178.804 177.300 0.060 0.000 1.153 121 P CA 1.122 64.236 63.100 0.022 0.000 0.853 121 P CB -0.161 31.552 31.700 0.023 0.000 0.788 122 F N 0.960 120.842 119.950 -0.113 0.000 2.095 122 F HA -0.190 4.337 4.527 -0.000 0.000 0.298 122 F C 1.757 177.480 175.800 -0.128 0.000 1.104 122 F CA 1.582 59.508 58.000 -0.124 0.000 1.232 122 F CB -1.088 37.813 39.000 -0.165 0.000 0.987 122 F HN -0.145 nan 8.300 nan 0.000 0.475 123 N N 0.358 118.901 118.700 -0.261 0.000 2.188 123 N HA -0.130 4.610 4.740 -0.000 0.000 0.184 123 N C 1.983 177.354 175.510 -0.231 0.000 1.018 123 N CA 0.954 53.777 53.050 -0.377 0.000 0.858 123 N CB -0.548 37.707 38.487 -0.387 0.000 0.989 123 N HN 0.233 nan 8.380 nan 0.000 0.426 124 L N 1.269 122.414 121.223 -0.131 0.000 2.027 124 L HA -0.035 4.304 4.340 -0.000 0.000 0.206 124 L C 2.312 179.134 176.870 -0.080 0.000 1.074 124 L CA 1.282 56.074 54.840 -0.079 0.000 0.745 124 L CB -1.084 40.951 42.059 -0.040 0.000 0.898 124 L HN 0.101 nan 8.230 nan 0.000 0.433 125 R N -1.086 119.368 120.500 -0.076 0.000 2.091 125 R HA -0.150 4.190 4.340 -0.000 0.000 0.238 125 R C 2.214 178.457 176.300 -0.096 0.000 1.136 125 R CA 2.031 58.099 56.100 -0.054 0.000 0.959 125 R CB -0.289 30.015 30.300 0.007 0.000 0.856 125 R HN 0.313 nan 8.270 nan 0.000 0.437 126 T N 0.189 114.616 114.554 -0.212 0.000 2.777 126 T HA -0.114 4.236 4.350 -0.000 0.000 0.266 126 T C 1.781 176.413 174.700 -0.113 0.000 1.040 126 T CA 1.272 63.238 62.100 -0.224 0.000 1.141 126 T CB -0.245 68.357 68.868 -0.444 0.000 0.868 126 T HN 0.400 nan 8.240 nan 0.000 0.444 127 A N 1.284 124.035 122.820 -0.115 0.000 1.877 127 A HA 0.015 4.335 4.320 -0.000 0.000 0.216 127 A C 2.283 179.880 177.584 0.022 0.000 1.186 127 A CA 1.220 53.229 52.037 -0.047 0.000 0.620 127 A CB -0.871 18.094 19.000 -0.059 0.000 0.822 127 A HN 0.467 nan 8.150 nan 0.000 0.443 128 L N -0.861 120.355 121.223 -0.011 0.000 2.083 128 L HA -0.194 4.146 4.340 -0.000 0.000 0.209 128 L C 2.625 179.494 176.870 -0.002 0.000 1.083 128 L CA 1.758 56.595 54.840 -0.005 0.000 0.752 128 L CB -0.418 41.632 42.059 -0.016 0.000 0.899 128 L HN 0.608 nan 8.230 nan 0.000 0.433 129 E N 0.088 120.287 120.200 -0.001 0.000 2.072 129 E HA -0.268 4.082 4.350 -0.000 0.000 0.191 129 E C 2.136 178.736 176.600 0.001 0.000 0.985 129 E CA 1.208 57.604 56.400 -0.006 0.000 0.801 129 E CB -0.097 29.600 29.700 -0.006 0.000 0.750 129 E HN 0.404 nan 8.360 nan 0.000 0.452 130 F N 0.410 120.287 119.950 -0.121 0.000 2.146 130 F HA -0.129 4.398 4.527 0.000 0.000 0.298 130 F C 1.973 177.684 175.800 -0.148 0.000 1.096 130 F CA 0.942 58.849 58.000 -0.154 0.000 1.275 130 F CB -0.155 38.727 39.000 -0.197 0.000 1.008 130 F HN -0.127 nan 8.300 nan 0.000 0.480 131 V N 0.331 120.241 119.914 -0.007 0.000 2.720 131 V HA -0.279 3.841 4.120 -0.000 0.000 0.256 131 V C 2.035 178.027 176.094 -0.170 0.000 1.082 131 V CA 1.906 64.153 62.300 -0.088 0.000 1.101 131 V CB -0.599 31.230 31.823 0.011 0.000 0.693 131 V HN 0.230 nan 8.190 nan 0.000 0.479 132 K N -0.802 119.506 120.400 -0.154 0.000 2.459 132 K HA 0.087 4.407 4.320 -0.000 0.000 0.193 132 K C 1.394 177.882 176.600 -0.187 0.000 1.030 132 K CA 0.227 56.433 56.287 -0.135 0.000 1.026 132 K CB 0.097 32.545 32.500 -0.086 0.000 0.809 132 K HN 0.212 nan 8.250 nan 0.000 0.504 133 L N -0.314 120.726 121.223 -0.306 0.000 2.554 133 L HA 0.177 4.517 4.340 -0.000 0.000 0.226 133 L C 0.979 177.654 176.870 -0.324 0.000 1.137 133 L CA 0.926 55.567 54.840 -0.331 0.000 0.863 133 L CB -0.500 41.285 42.059 -0.457 0.000 0.985 133 L HN 0.355 nan 8.230 nan 0.000 0.451 134 G N 0.355 108.962 108.800 -0.321 0.000 2.249 134 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.273 134 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.273 134 G C 0.093 174.844 174.900 -0.250 0.000 1.036 134 G CA 0.244 45.199 45.100 -0.241 0.000 0.824 134 G HN 0.214 nan 8.290 nan 0.000 0.504 135 I N 1.370 121.714 120.570 -0.377 0.000 2.307 135 I HA 0.345 4.515 4.170 -0.000 0.000 0.287 135 I C 1.150 177.212 176.117 -0.092 0.000 1.054 135 I CA -1.108 60.044 61.300 -0.247 0.000 1.218 135 I CB 0.768 38.577 38.000 -0.317 0.000 1.398 135 I HN 0.424 nan 8.210 nan 0.000 0.475 136 R N 4.704 125.160 120.500 -0.072 0.000 2.784 136 R HA 0.705 5.045 4.340 -0.000 0.000 0.266 136 R C 0.277 176.546 176.300 -0.052 0.000 1.044 136 R CA -0.102 55.939 56.100 -0.098 0.000 1.151 136 R CB 0.333 30.488 30.300 -0.243 0.000 1.037 136 R HN 0.742 nan 8.270 nan 0.000 0.478 137 G N 0.816 109.517 108.800 -0.165 0.000 2.353 137 G HA2 0.105 4.064 3.960 -0.000 0.000 0.424 137 G HA3 0.105 4.064 3.960 -0.000 0.000 0.424 137 G C -1.218 173.570 174.900 -0.188 0.000 1.320 137 G CA -0.808 44.109 45.100 -0.306 0.000 0.995 137 G HN 0.560 nan 8.290 nan 0.000 0.580 138 I N 1.114 121.439 120.570 -0.409 0.000 2.362 138 I HA 0.596 4.766 4.170 -0.000 0.000 0.289 138 I C -0.512 175.280 176.117 -0.542 0.000 0.994 138 I CA -0.660 60.461 61.300 -0.298 0.000 1.158 138 I CB 1.246 39.111 38.000 -0.224 0.000 1.315 138 I HN 0.494 nan 8.210 nan 0.000 0.451 139 Y N 5.524 125.758 120.300 -0.110 0.000 2.698 139 Y HA 0.654 5.204 4.550 -0.000 0.000 0.332 139 Y C -0.282 175.474 175.900 -0.240 0.000 1.119 139 Y CA -1.078 56.906 58.100 -0.193 0.000 1.109 139 Y CB 1.476 39.736 38.460 -0.333 0.000 1.308 139 Y HN 0.231 nan 8.280 nan 0.000 0.499 140 I N 1.399 121.919 120.570 -0.083 0.000 2.466 140 I HA 0.633 4.803 4.170 -0.000 0.000 0.289 140 I C -0.910 175.099 176.117 -0.179 0.000 1.026 140 I CA -0.966 60.218 61.300 -0.194 0.000 1.078 140 I CB 1.716 39.515 38.000 -0.335 0.000 1.249 140 I HN 0.696 nan 8.210 nan 0.000 0.429 141 A N 7.015 129.743 122.820 -0.154 0.000 2.271 141 A HA 0.802 5.122 4.320 -0.000 0.000 0.317 141 A C -1.264 176.330 177.584 0.016 0.000 1.245 141 A CA -0.243 51.707 52.037 -0.145 0.000 0.857 141 A CB 0.470 19.345 19.000 -0.207 0.000 1.175 141 A HN 0.589 nan 8.150 nan 0.000 0.512 142 F N 2.127 121.985 119.950 -0.153 0.000 2.635 142 F HA 0.370 4.897 4.527 0.000 0.000 0.314 142 F C 0.386 176.190 175.800 0.007 0.000 1.119 142 F CA -0.233 57.738 58.000 -0.049 0.000 1.000 142 F CB 1.715 40.745 39.000 0.049 0.000 1.278 142 F HN 0.726 nan 8.300 nan 0.000 0.446 143 N N 3.401 122.052 118.700 -0.082 0.000 2.705 143 N HA -0.175 4.565 4.740 -0.000 0.000 0.255 143 N C 0.622 176.214 175.510 0.137 0.000 1.008 143 N CA 1.798 54.926 53.050 0.130 0.000 0.742 143 N CB -0.871 37.816 38.487 0.333 0.000 0.906 143 N HN 1.495 nan 8.380 nan 0.000 0.541 144 G N -1.137 107.560 108.800 -0.171 0.000 2.162 144 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.260 144 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.260 144 G C -0.083 174.800 174.900 -0.028 0.000 0.976 144 G CA 0.904 45.953 45.100 -0.085 0.000 0.655 144 G HN 0.701 nan 8.290 nan 0.000 0.533 145 K N -0.772 119.612 120.400 -0.026 0.000 2.385 145 K HA 0.716 5.036 4.320 -0.000 0.000 0.248 145 K C -0.795 175.756 176.600 -0.081 0.000 0.955 145 K CA -0.989 55.294 56.287 -0.006 0.000 0.816 145 K CB 3.152 35.694 32.500 0.070 0.000 1.250 145 K HN 0.060 nan 8.250 nan 0.000 0.434 146 V N 3.116 122.950 119.914 -0.132 0.000 2.407 146 V HA 0.428 4.548 4.120 -0.000 0.000 0.291 146 V C -0.651 175.363 176.094 -0.134 0.000 1.018 146 V CA -0.681 61.433 62.300 -0.310 0.000 0.842 146 V CB 1.140 32.519 31.823 -0.739 0.000 0.996 146 V HN 0.702 nan 8.190 nan 0.000 0.426 147 M N 4.553 124.129 119.600 -0.039 0.000 2.598 147 M HA 0.562 5.042 4.480 -0.000 0.000 0.317 147 M C -0.778 175.621 176.300 0.166 0.000 1.179 147 M CA -0.975 54.387 55.300 0.103 0.000 0.936 147 M CB 2.156 34.807 32.600 0.085 0.000 1.713 147 M HN 0.432 nan 8.290 nan 0.000 0.460 148 L N 2.106 123.444 121.223 0.191 0.000 2.477 148 L HA 0.245 4.585 4.340 -0.000 0.000 0.272 148 L C 1.240 178.020 176.870 -0.150 0.000 1.157 148 L CA 0.913 55.732 54.840 -0.035 0.000 0.889 148 L CB 0.621 42.645 42.059 -0.059 0.000 1.158 148 L HN 0.892 nan 8.230 nan 0.000 0.473 149 G N 3.896 112.548 108.800 -0.248 0.000 2.505 149 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.220 149 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.220 149 G C 1.210 175.955 174.900 -0.258 0.000 1.145 149 G CA 0.992 45.943 45.100 -0.247 0.000 0.761 149 G HN 0.540 nan 8.290 nan 0.000 0.571 150 V N 0.178 119.902 119.914 -0.316 0.000 3.444 150 V HA 0.133 4.253 4.120 -0.000 0.000 0.271 150 V C 1.950 177.890 176.094 -0.256 0.000 1.188 150 V CA 0.914 63.013 62.300 -0.335 0.000 1.168 150 V CB -0.367 31.171 31.823 -0.475 0.000 0.810 150 V HN 0.240 nan 8.190 nan 0.000 0.500 151 R N -0.240 120.133 120.500 -0.211 0.000 2.476 151 R HA 0.436 4.776 4.340 -0.000 0.000 0.276 151 R C 0.488 176.765 176.300 -0.038 0.000 0.941 151 R CA 0.537 56.555 56.100 -0.135 0.000 1.088 151 R CB 0.583 30.784 30.300 -0.165 0.000 1.216 151 R HN 0.405 nan 8.270 nan 0.000 0.533 152 A N 0.818 123.607 122.820 -0.052 0.000 2.310 152 A HA 0.651 4.971 4.320 -0.000 0.000 0.299 152 A C -0.269 177.338 177.584 0.037 0.000 1.147 152 A CA -0.023 52.030 52.037 0.026 0.000 0.818 152 A CB 0.933 19.928 19.000 -0.008 0.000 1.096 152 A HN 0.057 nan 8.150 nan 0.000 0.495 153 S N 0.185 115.940 115.700 0.092 0.000 2.540 153 S HA 0.393 4.863 4.470 -0.000 0.000 0.275 153 S C -0.682 173.842 174.600 -0.126 0.000 1.123 153 S CA -0.675 57.514 58.200 -0.018 0.000 0.907 153 S CB 1.523 64.662 63.200 -0.101 0.000 1.081 153 S HN 0.710 nan 8.310 nan 0.000 0.476 154 K N 3.289 123.490 120.400 -0.331 0.000 2.284 154 K HA 0.348 4.668 4.320 -0.000 0.000 0.287 154 K C 0.869 177.235 176.600 -0.390 0.000 1.081 154 K CA -0.254 55.591 56.287 -0.736 0.000 0.910 154 K CB -0.018 32.022 32.500 -0.766 0.000 1.088 154 K HN 0.722 nan 8.250 nan 0.000 0.478 155 I N 0.512 120.885 120.570 -0.330 0.000 4.070 155 I HA 0.247 4.417 4.170 -0.000 0.000 0.328 155 I C 0.159 176.186 176.117 -0.151 0.000 1.298 155 I CA -0.465 60.721 61.300 -0.190 0.000 1.173 155 I CB 0.346 38.275 38.000 -0.119 0.000 1.051 155 I HN 0.312 nan 8.210 nan 0.000 0.409 156 R N 0.998 121.380 120.500 -0.196 0.000 2.686 156 R HA 0.387 4.726 4.340 -0.000 0.000 0.286 156 R C 0.646 176.857 176.300 -0.149 0.000 0.969 156 R CA 0.173 56.196 56.100 -0.129 0.000 0.898 156 R CB 2.013 32.264 30.300 -0.080 0.000 1.183 156 R HN 0.249 nan 8.270 nan 0.000 0.456 157 S N 1.743 117.389 115.700 -0.090 0.000 2.539 157 S HA 0.138 4.607 4.470 -0.000 0.000 0.221 157 S C 1.112 175.688 174.600 -0.040 0.000 0.987 157 S CA -0.137 58.023 58.200 -0.067 0.000 0.929 157 S CB 0.517 63.693 63.200 -0.041 0.000 0.832 157 S HN 0.621 nan 8.310 nan 0.000 0.492 158 M N 0.447 120.016 119.600 -0.052 0.000 2.069 158 M HA 0.318 4.798 4.480 -0.000 0.000 0.208 158 M C 1.213 177.430 176.300 -0.139 0.000 1.459 158 M CA 0.347 55.607 55.300 -0.068 0.000 0.992 158 M CB 0.061 32.626 32.600 -0.058 0.000 1.566 158 M HN 0.345 nan 8.290 nan 0.000 0.571 159 G N -0.389 108.346 108.800 -0.110 0.000 2.554 159 G HA2 0.124 4.084 3.960 -0.000 0.000 0.238 159 G HA3 0.124 4.084 3.960 -0.000 0.000 0.238 159 G C 0.078 174.944 174.900 -0.058 0.000 1.259 159 G CA -0.267 44.753 45.100 -0.132 0.000 0.843 159 G HN 0.259 nan 8.290 nan 0.000 0.582 160 F N -0.519 119.524 119.950 0.155 0.000 2.269 160 F HA -0.050 4.478 4.527 0.000 0.000 0.301 160 F C 1.757 177.751 175.800 0.323 0.000 1.082 160 F CA 1.085 59.217 58.000 0.221 0.000 1.360 160 F CB 0.228 39.315 39.000 0.144 0.000 1.041 160 F HN 0.330 nan 8.300 nan 0.000 0.512 161 D N 0.140 120.771 120.400 0.386 0.000 2.896 161 D HA 0.277 4.917 4.640 -0.000 0.000 0.240 161 D C 1.154 177.578 176.300 0.207 0.000 1.193 161 D CA 0.134 54.333 54.000 0.332 0.000 0.983 161 D CB 0.256 41.197 40.800 0.236 0.000 1.074 161 D HN 0.152 nan 8.370 nan 0.000 0.496 162 A N 1.248 124.184 122.820 0.194 0.000 2.066 162 A HA 0.082 4.402 4.320 -0.000 0.000 0.218 162 A C 0.386 177.664 177.584 -0.510 0.000 1.157 162 A CA 0.509 52.432 52.037 -0.189 0.000 0.670 162 A CB -0.098 18.715 19.000 -0.312 0.000 0.804 162 A HN 0.362 nan 8.150 nan 0.000 0.453 163 F N -0.916 118.965 119.950 -0.116 0.000 2.508 163 F HA 0.593 5.120 4.527 0.000 0.000 0.325 163 F C 0.146 175.950 175.800 0.006 0.000 1.090 163 F CA -0.770 57.157 58.000 -0.122 0.000 0.945 163 F CB 1.686 40.544 39.000 -0.237 0.000 1.156 163 F HN 0.181 nan 8.300 nan 0.000 0.463 164 E N 0.774 121.079 120.200 0.176 0.000 2.331 164 E HA 0.341 4.691 4.350 -0.000 0.000 0.275 164 E C -1.500 175.198 176.600 0.164 0.000 0.895 164 E CA -0.693 55.808 56.400 0.169 0.000 0.753 164 E CB 1.956 31.753 29.700 0.161 0.000 1.216 164 E HN 0.452 nan 8.360 nan 0.000 0.434 165 S N 4.731 120.537 115.700 0.176 0.000 2.405 165 S HA 0.311 4.781 4.470 -0.000 0.000 0.291 165 S C -0.111 174.612 174.600 0.205 0.000 1.137 165 S CA -0.474 57.838 58.200 0.186 0.000 1.061 165 S CB -0.239 63.099 63.200 0.229 0.000 1.001 165 S HN 0.398 nan 8.310 nan 0.000 0.507 166 I N 5.372 126.044 120.570 0.171 0.000 2.352 166 I HA 0.202 4.372 4.170 -0.000 0.000 0.290 166 I C 0.753 176.988 176.117 0.195 0.000 1.036 166 I CA -0.217 61.199 61.300 0.195 0.000 1.336 166 I CB 0.489 38.532 38.000 0.071 0.000 1.407 166 I HN 0.840 nan 8.210 nan 0.000 0.497 167 N N 3.784 122.619 118.700 0.224 0.000 2.741 167 N HA -0.286 4.454 4.740 -0.000 0.000 0.250 167 N C -0.958 174.688 175.510 0.227 0.000 1.115 167 N CA 0.510 53.667 53.050 0.180 0.000 0.724 167 N CB -0.938 37.635 38.487 0.143 0.000 1.090 167 N HN 0.574 nan 8.380 nan 0.000 0.558 168 Y N -0.394 119.943 120.300 0.062 0.000 2.558 168 Y HA 0.420 4.970 4.550 -0.000 0.000 0.333 168 Y C -2.698 173.249 175.900 0.079 0.000 1.125 168 Y CA -1.699 56.434 58.100 0.054 0.000 1.039 168 Y CB 1.631 40.130 38.460 0.065 0.000 1.331 168 Y HN -0.205 nan 8.280 nan 0.000 0.456 169 P HA 0.208 nan 4.420 nan 0.000 0.282 169 P C -1.119 176.281 177.300 0.167 0.000 1.249 169 P CA -0.176 62.873 63.100 -0.085 0.000 0.806 169 P CB 1.314 32.877 31.700 -0.229 0.000 0.984 170 N N 0.101 118.907 118.700 0.177 0.000 2.345 170 N HA -0.004 4.736 4.740 -0.000 0.000 0.243 170 N C 1.351 176.980 175.510 0.199 0.000 1.246 170 N CA -0.406 52.757 53.050 0.189 0.000 0.863 170 N CB 0.531 39.090 38.487 0.120 0.000 1.096 170 N HN 0.147 nan 8.380 nan 0.000 0.446 171 V N 0.840 120.826 119.914 0.119 0.000 2.725 171 V HA 0.137 4.256 4.120 -0.000 0.000 0.247 171 V C 0.521 176.604 176.094 -0.019 0.000 1.058 171 V CA 1.191 63.466 62.300 -0.043 0.000 1.080 171 V CB -0.345 31.499 31.823 0.034 0.000 0.713 171 V HN 0.824 nan 8.190 nan 0.000 0.465 172 A N -0.437 122.388 122.820 0.008 0.000 2.574 172 A HA 0.767 5.087 4.320 -0.000 0.000 0.297 172 A C -1.020 176.578 177.584 0.024 0.000 1.062 172 A CA -0.580 51.478 52.037 0.035 0.000 0.686 172 A CB 1.608 20.677 19.000 0.115 0.000 1.285 172 A HN 0.257 nan 8.150 nan 0.000 0.403 173 E N 0.682 120.905 120.200 0.037 0.000 2.383 173 E HA 0.486 4.835 4.350 -0.000 0.000 0.275 173 E C -1.287 175.339 176.600 0.044 0.000 0.918 173 E CA -0.731 55.693 56.400 0.041 0.000 0.764 173 E CB 2.473 32.204 29.700 0.052 0.000 1.252 173 E HN 0.581 nan 8.360 nan 0.000 0.449 174 I N 2.265 122.870 120.570 0.058 0.000 2.352 174 I HA 0.219 4.389 4.170 -0.000 0.000 0.290 174 I C -0.382 175.774 176.117 0.066 0.000 1.036 174 I CA 0.006 61.349 61.300 0.071 0.000 1.336 174 I CB 0.446 38.522 38.000 0.126 0.000 1.407 174 I HN 0.201 nan 8.210 nan 0.000 0.497 175 K N 5.636 126.065 120.400 0.048 0.000 2.541 175 K HA 0.275 4.595 4.320 -0.000 0.000 0.250 175 K C -1.166 175.451 176.600 0.029 0.000 0.950 175 K CA -0.788 55.522 56.287 0.037 0.000 0.805 175 K CB 1.670 34.188 32.500 0.030 0.000 1.166 175 K HN 0.481 nan 8.250 nan 0.000 0.430 176 D N 2.752 123.166 120.400 0.024 0.000 2.746 176 D HA -0.154 4.486 4.640 -0.000 0.000 0.236 176 D C -0.813 175.498 176.300 0.018 0.000 1.129 176 D CA 1.282 55.292 54.000 0.016 0.000 0.691 176 D CB -1.102 39.705 40.800 0.012 0.000 1.077 176 D HN 0.873 nan 8.370 nan 0.000 0.432 177 D N -2.147 118.269 120.400 0.028 0.000 2.837 177 D HA -0.230 4.410 4.640 -0.000 0.000 0.230 177 D C 0.209 176.532 176.300 0.040 0.000 1.152 177 D CA 1.295 55.316 54.000 0.036 0.000 0.736 177 D CB -0.613 40.197 40.800 0.018 0.000 1.084 177 D HN 0.371 nan 8.370 nan 0.000 0.429 178 K N -0.194 120.230 120.400 0.040 0.000 2.546 178 K HA 0.483 4.802 4.320 -0.000 0.000 0.264 178 K C -0.940 175.679 176.600 0.031 0.000 0.937 178 K CA -0.606 55.699 56.287 0.030 0.000 0.833 178 K CB 1.717 34.226 32.500 0.015 0.000 1.378 178 K HN 0.024 nan 8.250 nan 0.000 0.432 179 L N 3.946 125.183 121.223 0.023 0.000 2.385 179 L HA 0.303 4.643 4.340 -0.000 0.000 0.281 179 L C -0.319 176.561 176.870 0.017 0.000 1.106 179 L CA -0.164 54.692 54.840 0.026 0.000 0.856 179 L CB 0.253 42.330 42.059 0.030 0.000 1.186 179 L HN 0.392 nan 8.230 nan 0.000 0.453 180 R N 4.070 124.584 120.500 0.024 0.000 2.346 180 R HA 0.484 4.824 4.340 -0.000 0.000 0.311 180 R C -0.550 175.763 176.300 0.021 0.000 0.983 180 R CA -0.380 55.730 56.100 0.016 0.000 0.880 180 R CB 1.201 31.514 30.300 0.020 0.000 1.100 180 R HN 0.474 nan 8.270 nan 0.000 0.453 181 I N 5.185 125.758 120.570 0.006 0.000 2.416 181 I HA -0.004 4.166 4.170 -0.000 0.000 0.288 181 I C 0.557 176.685 176.117 0.018 0.000 1.051 181 I CA -0.083 61.219 61.300 0.003 0.000 1.375 181 I CB 0.850 38.832 38.000 -0.031 0.000 1.407 181 I HN 0.502 nan 8.210 nan 0.000 0.516 182 L N 6.139 127.381 121.223 0.032 0.000 2.249 182 L HA 0.085 4.424 4.340 -0.000 0.000 0.207 182 L C 0.226 177.185 176.870 0.148 0.000 1.090 182 L CA 0.807 55.695 54.840 0.081 0.000 0.802 182 L CB -0.404 41.725 42.059 0.116 0.000 0.947 182 L HN 0.811 nan 8.230 nan 0.000 0.453 183 H N -3.355 115.736 119.070 0.036 0.000 3.081 183 H HA 0.471 5.027 4.556 -0.000 0.000 0.322 183 H C -1.292 174.080 175.328 0.074 0.000 1.266 183 H CA -1.073 54.995 56.048 0.033 0.000 1.279 183 H CB -0.006 29.758 29.762 0.004 0.000 1.954 183 H HN -0.113 nan 8.280 nan 0.000 0.530 184 I N 4.085 124.664 120.570 0.016 0.000 2.312 184 I HA 0.295 4.465 4.170 -0.000 0.000 0.290 184 I C -2.037 174.146 176.117 0.110 0.000 1.008 184 I CA -2.072 59.226 61.300 -0.003 0.000 1.226 184 I CB 1.640 39.652 38.000 0.020 0.000 1.371 184 I HN 0.480 nan 8.210 nan 0.000 0.468 185 P HA 0.030 nan 4.420 nan 0.000 0.263 185 P C -0.861 176.317 177.300 -0.203 0.000 1.195 185 P CA -0.033 63.108 63.100 0.070 0.000 0.762 185 P CB 0.547 32.275 31.700 0.047 0.000 0.799 186 D N 2.016 122.293 120.400 -0.206 0.000 2.980 186 D HA 0.107 4.747 4.640 -0.000 0.000 0.333 186 D C -0.051 176.138 176.300 -0.186 0.000 1.356 186 D CA -0.647 53.252 54.000 -0.168 0.000 0.847 186 D CB -0.991 39.813 40.800 0.007 0.000 1.122 186 D HN 0.277 nan 8.370 nan 0.000 0.475 187 F N -2.032 117.810 119.950 -0.180 0.000 2.698 187 F HA 0.447 4.974 4.527 0.000 0.000 0.304 187 F C -0.606 175.049 175.800 -0.242 0.000 1.108 187 F CA -1.588 56.288 58.000 -0.207 0.000 1.263 187 F CB -0.817 38.032 39.000 -0.252 0.000 1.013 187 F HN -0.247 nan 8.300 nan 0.000 0.532 188 Y N 1.371 121.636 120.300 -0.059 0.000 2.308 188 Y HA 0.627 5.177 4.550 -0.000 0.000 0.329 188 Y C 1.223 177.146 175.900 0.038 0.000 1.111 188 Y CA -0.673 57.439 58.100 0.020 0.000 1.179 188 Y CB 1.182 39.595 38.460 -0.078 0.000 1.201 188 Y HN 0.206 nan 8.280 nan 0.000 0.483 189 G N 1.091 110.028 108.800 0.228 0.000 2.543 189 G HA2 0.072 4.032 3.960 -0.000 0.000 0.267 189 G HA3 0.072 4.032 3.960 -0.000 0.000 0.267 189 G C 0.009 174.956 174.900 0.077 0.000 1.406 189 G CA -0.367 44.810 45.100 0.128 0.000 1.048 189 G HN 0.586 nan 8.290 nan 0.000 0.548 190 D N -0.779 119.641 120.400 0.033 0.000 2.290 190 D HA 0.020 4.660 4.640 -0.000 0.000 0.224 190 D C 0.975 177.267 176.300 -0.012 0.000 0.967 190 D CA 0.462 54.476 54.000 0.023 0.000 0.893 190 D CB -0.035 40.782 40.800 0.028 0.000 1.037 190 D HN 0.493 nan 8.370 nan 0.000 0.477 191 E N 0.361 120.492 120.200 -0.115 0.000 2.324 191 E HA 0.022 4.372 4.350 -0.000 0.000 0.271 191 E C -0.899 175.414 176.600 -0.477 0.000 1.028 191 E CA -0.329 55.934 56.400 -0.228 0.000 0.890 191 E CB 0.335 29.873 29.700 -0.271 0.000 1.004 191 E HN -0.083 nan 8.360 nan 0.000 0.431 192 F N 7.665 127.460 119.950 -0.260 0.000 2.390 192 F HA 0.352 4.879 4.527 -0.000 0.000 0.361 192 F C -1.379 174.375 175.800 -0.077 0.000 1.124 192 F CA -0.672 57.218 58.000 -0.184 0.000 1.149 192 F CB 0.131 39.176 39.000 0.076 0.000 1.160 192 F HN 0.310 nan 8.300 nan 0.000 0.501 193 F N 3.112 122.762 119.950 -0.500 0.000 2.532 193 F HA 0.658 5.185 4.527 -0.000 0.000 0.321 193 F C -0.535 174.959 175.800 -0.509 0.000 1.089 193 F CA -1.367 56.388 58.000 -0.407 0.000 0.926 193 F CB 1.472 40.417 39.000 -0.092 0.000 1.168 193 F HN 0.406 nan 8.300 nan 0.000 0.459 194 S N 0.700 116.348 115.700 -0.086 0.000 2.449 194 S HA 0.392 4.862 4.470 -0.000 0.000 0.310 194 S C -1.126 173.560 174.600 0.144 0.000 1.096 194 S CA -0.728 57.468 58.200 -0.007 0.000 1.095 194 S CB 1.274 64.493 63.200 0.031 0.000 1.007 194 S HN 0.676 nan 8.310 nan 0.000 0.474 195 D N 3.578 124.125 120.400 0.246 0.000 2.456 195 D HA 0.259 4.899 4.640 -0.000 0.000 0.287 195 D C -0.254 176.334 176.300 0.480 0.000 1.186 195 D CA -0.156 54.076 54.000 0.387 0.000 0.916 195 D CB 0.752 41.917 40.800 0.608 0.000 1.029 195 D HN 0.626 nan 8.370 nan 0.000 0.498 196 I N 1.650 122.413 120.570 0.322 0.000 2.280 196 I HA 0.090 4.260 4.170 -0.000 0.000 0.287 196 I C 0.468 176.768 176.117 0.305 0.000 1.121 196 I CA 0.240 61.749 61.300 0.348 0.000 1.798 196 I CB -0.329 37.830 38.000 0.266 0.000 1.489 196 I HN -0.152 nan 8.210 nan 0.000 0.805 197 K N 4.749 125.340 120.400 0.318 0.000 2.513 197 K HA 0.582 4.902 4.320 -0.000 0.000 0.251 197 K C -1.461 175.188 176.600 0.082 0.000 0.939 197 K CA -0.584 55.712 56.287 0.014 0.000 0.793 197 K CB 1.931 34.235 32.500 -0.326 0.000 1.241 197 K HN 0.268 nan 8.250 nan 0.000 0.431 198 Y N -0.262 120.018 120.300 -0.034 0.000 2.750 198 Y HA 0.549 5.099 4.550 -0.000 0.000 0.335 198 Y C -1.743 174.162 175.900 0.008 0.000 1.252 198 Y CA -1.206 56.906 58.100 0.020 0.000 1.064 198 Y CB 1.189 39.780 38.460 0.217 0.000 1.321 198 Y HN 0.459 nan 8.280 nan 0.000 0.451 199 E N 3.299 123.581 120.200 0.135 0.000 2.207 199 E HA 0.466 4.816 4.350 -0.000 0.000 0.250 199 E C -2.458 174.298 176.600 0.261 0.000 0.890 199 E CA -2.875 53.562 56.400 0.062 0.000 0.749 199 E CB 1.664 31.369 29.700 0.007 0.000 1.193 199 E HN 0.423 nan 8.360 nan 0.000 0.423 200 P HA -0.104 nan 4.420 nan 0.000 0.225 200 P C 0.049 177.449 177.300 0.166 0.000 1.156 200 P CA 0.490 63.779 63.100 0.315 0.000 0.787 200 P CB 0.263 32.158 31.700 0.325 0.000 0.802 201 K N 1.712 122.156 120.400 0.073 0.000 2.121 201 K HA 0.239 4.559 4.320 -0.000 0.000 0.235 201 K C -0.070 176.616 176.600 0.143 0.000 1.200 201 K CA -0.312 55.973 56.287 -0.004 0.000 1.115 201 K CB -0.465 31.911 32.500 -0.207 0.000 1.474 201 K HN -0.032 nan 8.250 nan 0.000 0.295 202 V N 0.569 120.648 119.914 0.276 0.000 3.046 202 V HA 0.664 4.783 4.120 -0.000 0.000 0.316 202 V C -1.102 175.201 176.094 0.349 0.000 1.104 202 V CA -1.353 61.137 62.300 0.317 0.000 1.006 202 V CB 1.715 33.648 31.823 0.184 0.000 1.058 202 V HN 0.361 nan 8.190 nan 0.000 0.440 203 L N 2.589 123.884 121.223 0.119 0.000 2.365 203 L HA 0.823 5.163 4.340 -0.000 0.000 0.273 203 L C -0.780 176.048 176.870 -0.071 0.000 1.000 203 L CA -0.311 54.446 54.840 -0.138 0.000 0.819 203 L CB 2.063 43.743 42.059 -0.631 0.000 1.284 203 L HN 0.650 nan 8.230 nan 0.000 0.418 204 V N 6.515 126.401 119.914 -0.047 0.000 2.350 204 V HA 0.504 4.624 4.120 -0.000 0.000 0.285 204 V C -0.039 176.027 176.094 -0.048 0.000 1.014 204 V CA -0.314 61.973 62.300 -0.022 0.000 0.831 204 V CB 1.211 33.051 31.823 0.029 0.000 1.000 204 V HN 0.600 nan 8.190 nan 0.000 0.433 205 I N 4.230 124.764 120.570 -0.060 0.000 2.493 205 I HA 0.507 4.677 4.170 -0.000 0.000 0.298 205 I C -0.005 176.077 176.117 -0.060 0.000 0.998 205 I CA -0.749 60.513 61.300 -0.065 0.000 1.137 205 I CB 1.996 39.949 38.000 -0.079 0.000 1.310 205 I HN 0.465 nan 8.210 nan 0.000 0.445 206 K N 4.968 125.336 120.400 -0.054 0.000 2.172 206 K HA 0.431 4.750 4.320 -0.000 0.000 0.276 206 K C -1.139 175.408 176.600 -0.087 0.000 1.013 206 K CA -0.727 55.522 56.287 -0.063 0.000 0.913 206 K CB 1.069 33.549 32.500 -0.033 0.000 1.055 206 K HN 0.360 nan 8.250 nan 0.000 0.461 207 L N 6.415 127.540 121.223 -0.164 0.000 2.313 207 L HA 0.336 4.676 4.340 -0.000 0.000 0.282 207 L C -0.148 176.647 176.870 -0.125 0.000 1.092 207 L CA 0.152 54.858 54.840 -0.224 0.000 0.831 207 L CB 0.542 42.316 42.059 -0.476 0.000 1.159 207 L HN 0.506 nan 8.230 nan 0.000 0.442 208 I N 2.355 122.931 120.570 0.010 0.000 2.785 208 I HA 0.648 4.818 4.170 -0.000 0.000 0.302 208 I C -2.443 173.766 176.117 0.154 0.000 1.069 208 I CA -2.386 58.992 61.300 0.130 0.000 1.045 208 I CB 2.146 40.186 38.000 0.067 0.000 1.236 208 I HN 0.383 nan 8.210 nan 0.000 0.429 209 P HA 0.120 nan 4.420 nan 0.000 0.264 209 P C 0.730 178.059 177.300 0.048 0.000 1.193 209 P CA 0.966 64.124 63.100 0.096 0.000 0.763 209 P CB 0.896 32.611 31.700 0.026 0.000 0.810 210 G N 2.328 111.150 108.800 0.037 0.000 2.195 210 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.246 210 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.246 210 G C 0.084 174.996 174.900 0.021 0.000 0.984 210 G CA -0.279 44.834 45.100 0.020 0.000 0.633 210 G HN 0.605 nan 8.290 nan 0.000 0.525 211 L N 2.111 123.349 121.223 0.026 0.000 2.578 211 L HA 0.459 4.798 4.340 -0.000 0.000 0.279 211 L C 0.861 177.740 176.870 0.014 0.000 1.227 211 L CA 1.359 56.207 54.840 0.014 0.000 0.900 211 L CB 0.967 43.029 42.059 0.004 0.000 1.144 211 L HN 0.396 nan 8.230 nan 0.000 0.496 212 S N 2.856 118.561 115.700 0.008 0.000 2.713 212 S HA 0.541 5.011 4.470 -0.000 0.000 0.283 212 S C 0.976 175.578 174.600 0.004 0.000 1.161 212 S CA -0.035 58.172 58.200 0.011 0.000 0.999 212 S CB 1.647 64.852 63.200 0.009 0.000 1.039 212 S HN 0.808 nan 8.310 nan 0.000 0.548 213 G N 0.789 109.593 108.800 0.007 0.000 2.985 213 G HA2 0.002 3.962 3.960 -0.000 0.000 0.209 213 G HA3 0.002 3.962 3.960 -0.000 0.000 0.209 213 G C 0.824 175.717 174.900 -0.011 0.000 1.165 213 G CA 0.601 45.699 45.100 -0.004 0.000 0.776 213 G HN 0.845 nan 8.290 nan 0.000 0.541 214 D N 1.379 121.775 120.400 -0.006 0.000 2.158 214 D HA -0.193 4.447 4.640 -0.000 0.000 0.197 214 D C 2.063 178.354 176.300 -0.014 0.000 0.995 214 D CA 0.562 54.557 54.000 -0.007 0.000 0.846 214 D CB -0.395 40.403 40.800 -0.003 0.000 0.941 214 D HN 0.284 nan 8.370 nan 0.000 0.456 215 I N 0.296 120.853 120.570 -0.022 0.000 2.394 215 I HA -0.179 3.991 4.170 -0.000 0.000 0.251 215 I C 2.133 178.220 176.117 -0.049 0.000 1.136 215 I CA 0.725 62.004 61.300 -0.035 0.000 1.425 215 I CB -0.029 37.945 38.000 -0.044 0.000 1.079 215 I HN -0.082 nan 8.210 nan 0.000 0.425 216 V N 0.904 120.791 119.914 -0.045 0.000 2.358 216 V HA -0.233 3.887 4.120 -0.000 0.000 0.246 216 V C 2.690 178.766 176.094 -0.031 0.000 1.047 216 V CA 2.082 64.353 62.300 -0.050 0.000 1.035 216 V CB -0.898 30.899 31.823 -0.044 0.000 0.658 216 V HN 0.419 nan 8.190 nan 0.000 0.452 217 R N -0.057 120.430 120.500 -0.021 0.000 2.096 217 R HA -0.213 4.127 4.340 -0.000 0.000 0.235 217 R C 2.297 178.599 176.300 0.003 0.000 1.127 217 R CA 1.784 57.879 56.100 -0.010 0.000 0.968 217 R CB -0.120 30.175 30.300 -0.009 0.000 0.861 217 R HN 0.439 nan 8.270 nan 0.000 0.440 218 E N 0.202 120.402 120.200 0.000 0.000 2.150 218 E HA -0.062 4.288 4.350 -0.000 0.000 0.193 218 E C 1.596 178.221 176.600 0.043 0.000 0.985 218 E CA 1.324 57.733 56.400 0.016 0.000 0.814 218 E CB -0.100 29.604 29.700 0.007 0.000 0.752 218 E HN 0.434 nan 8.360 nan 0.000 0.466 219 A N 0.523 123.352 122.820 0.015 0.000 1.930 219 A HA -0.115 4.205 4.320 -0.000 0.000 0.217 219 A C 2.237 179.926 177.584 0.174 0.000 1.175 219 A CA 1.054 53.120 52.037 0.048 0.000 0.627 219 A CB -0.611 18.294 19.000 -0.158 0.000 0.815 219 A HN 0.368 nan 8.150 nan 0.000 0.443 220 L N -0.885 120.388 121.223 0.084 0.000 2.056 220 L HA -0.150 4.190 4.340 -0.000 0.000 0.207 220 L C 2.758 179.670 176.870 0.070 0.000 1.078 220 L CA 1.854 56.740 54.840 0.076 0.000 0.749 220 L CB -0.388 41.690 42.059 0.032 0.000 0.901 220 L HN 0.502 nan 8.230 nan 0.000 0.433 221 R N -0.485 120.049 120.500 0.057 0.000 2.092 221 R HA -0.167 4.173 4.340 -0.000 0.000 0.231 221 R C 2.065 178.395 176.300 0.050 0.000 1.119 221 R CA 0.964 57.089 56.100 0.040 0.000 0.970 221 R CB -0.027 30.290 30.300 0.029 0.000 0.864 221 R HN 0.260 nan 8.270 nan 0.000 0.440 222 L N -0.042 121.239 121.223 0.096 0.000 2.456 222 L HA 0.043 4.383 4.340 -0.000 0.000 0.224 222 L C 1.400 178.277 176.870 0.012 0.000 1.148 222 L CA 1.975 56.870 54.840 0.090 0.000 0.825 222 L CB -0.683 41.505 42.059 0.215 0.000 0.937 222 L HN 0.622 nan 8.230 nan 0.000 0.450 223 G N -2.690 106.129 108.800 0.033 0.000 2.138 223 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.193 223 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.193 223 G C 0.003 174.849 174.900 -0.091 0.000 0.998 223 G CA -0.438 44.636 45.100 -0.044 0.000 0.668 223 G HN 0.243 nan 8.290 nan 0.000 0.516 224 Y N 0.998 121.295 120.300 -0.005 0.000 2.526 224 Y HA 0.353 4.903 4.550 0.000 0.000 0.330 224 Y C 1.745 177.644 175.900 -0.002 0.000 1.156 224 Y CA 0.179 58.279 58.100 0.000 0.000 1.419 224 Y CB 0.869 39.331 38.460 0.003 0.000 1.250 224 Y HN -0.057 nan 8.280 nan 0.000 0.540 225 K N 2.114 122.570 120.400 0.093 0.000 2.426 225 K HA 0.249 4.569 4.320 -0.000 0.000 0.193 225 K C 0.557 177.198 176.600 0.068 0.000 1.028 225 K CA 0.413 56.732 56.287 0.054 0.000 1.047 225 K CB 0.217 32.727 32.500 0.015 0.000 0.821 225 K HN 0.829 nan 8.250 nan 0.000 0.513 226 G N 0.345 109.212 108.800 0.112 0.000 2.632 226 G HA2 0.621 4.581 3.960 -0.000 0.000 0.292 226 G HA3 0.621 4.581 3.960 -0.000 0.000 0.292 226 G C -1.548 173.404 174.900 0.086 0.000 1.465 226 G CA -0.700 44.448 45.100 0.080 0.000 0.824 226 G HN -0.001 nan 8.290 nan 0.000 0.509 227 I N 0.265 120.858 120.570 0.038 0.000 2.722 227 I HA 0.483 4.653 4.170 -0.000 0.000 0.295 227 I C -0.872 175.245 176.117 -0.001 0.000 1.161 227 I CA -0.779 60.523 61.300 0.004 0.000 1.032 227 I CB 2.717 40.701 38.000 -0.027 0.000 1.244 227 I HN 0.269 nan 8.210 nan 0.000 0.421 228 I N 6.243 126.808 120.570 -0.008 0.000 2.418 228 I HA 0.399 4.569 4.170 -0.000 0.000 0.287 228 I C -0.816 175.285 176.117 -0.027 0.000 1.008 228 I CA -0.532 60.764 61.300 -0.007 0.000 1.104 228 I CB 1.591 39.599 38.000 0.014 0.000 1.264 228 I HN 0.232 nan 8.210 nan 0.000 0.438 229 L N 6.113 127.315 121.223 -0.035 0.000 2.282 229 L HA 0.434 4.774 4.340 -0.000 0.000 0.288 229 L C 0.214 177.044 176.870 -0.066 0.000 1.033 229 L CA -0.474 54.332 54.840 -0.057 0.000 0.807 229 L CB 1.287 43.310 42.059 -0.060 0.000 1.209 229 L HN 0.599 nan 8.230 nan 0.000 0.423 230 E N 2.279 122.430 120.200 -0.081 0.000 1.963 230 E HA 0.290 4.640 4.350 -0.000 0.000 0.274 230 E C 0.227 176.731 176.600 -0.160 0.000 1.061 230 E CA -0.315 56.035 56.400 -0.084 0.000 0.847 230 E CB 0.975 30.641 29.700 -0.058 0.000 1.083 230 E HN 0.781 nan 8.360 nan 0.000 0.402 231 G N 2.597 111.292 108.800 -0.175 0.000 2.510 231 G HA2 0.201 4.161 3.960 -0.000 0.000 0.280 231 G HA3 0.201 4.161 3.960 -0.000 0.000 0.280 231 G C -0.704 174.041 174.900 -0.259 0.000 1.386 231 G CA -0.354 44.549 45.100 -0.328 0.000 1.047 231 G HN 0.446 nan 8.290 nan 0.000 0.527 232 Y N -1.035 119.256 120.300 -0.016 0.000 2.480 232 Y HA 0.484 5.034 4.550 -0.000 0.000 0.323 232 Y C 1.641 177.527 175.900 -0.023 0.000 1.267 232 Y CA -0.229 57.854 58.100 -0.028 0.000 1.336 232 Y CB 0.301 38.730 38.460 -0.051 0.000 1.361 232 Y HN 0.947 nan 8.280 nan 0.000 0.518 233 G N 0.477 109.376 108.800 0.164 0.000 2.638 233 G HA2 -0.393 3.567 3.960 -0.000 0.000 0.458 233 G HA3 -0.393 3.567 3.960 -0.000 0.000 0.458 233 G C 1.086 176.043 174.900 0.095 0.000 1.250 233 G CA 1.967 47.122 45.100 0.092 0.000 0.928 233 G HN 1.174 nan 8.290 nan 0.000 0.584 234 V N -1.142 118.841 119.914 0.116 0.000 3.305 234 V HA 0.492 4.612 4.120 -0.000 0.000 0.269 234 V C 1.398 177.561 176.094 0.115 0.000 1.157 234 V CA 0.990 63.372 62.300 0.138 0.000 1.157 234 V CB -1.196 30.759 31.823 0.221 0.000 0.772 234 V HN 2.641 nan 8.190 nan 0.000 0.498 235 G N -1.842 107.016 108.800 0.097 0.000 2.640 235 G HA2 0.513 4.473 3.960 -0.000 0.000 0.686 235 G HA3 0.513 4.473 3.960 -0.000 0.000 0.686 235 G C -0.309 174.646 174.900 0.091 0.000 1.229 235 G CA -0.371 44.773 45.100 0.073 0.000 0.796 235 G HN 2.040 nan 8.290 nan 0.000 0.654 236 G N 0.112 108.954 108.800 0.070 0.000 2.351 236 G HA2 0.547 4.507 3.960 -0.000 0.000 0.296 236 G HA3 0.547 4.507 3.960 -0.000 0.000 0.296 236 G C -1.058 173.893 174.900 0.086 0.000 1.685 236 G CA -0.440 44.722 45.100 0.102 0.000 0.936 236 G HN 1.228 nan 8.290 nan 0.000 0.714 237 I N 1.362 122.021 120.570 0.148 0.000 2.392 237 I HA 0.398 4.568 4.170 -0.000 0.000 0.295 237 I C -2.132 174.088 176.117 0.172 0.000 0.985 237 I CA -2.789 58.607 61.300 0.160 0.000 1.221 237 I CB 1.269 39.429 38.000 0.267 0.000 1.366 237 I HN 0.132 nan 8.210 nan 0.000 0.467 238 P HA 0.128 nan 4.420 nan 0.000 0.271 238 P C -0.444 176.881 177.300 0.041 0.000 1.226 238 P CA 0.165 63.251 63.100 -0.022 0.000 0.765 238 P CB 0.025 31.732 31.700 0.010 0.000 0.835 239 Y N 1.366 121.653 120.300 -0.022 0.000 2.660 239 Y HA 0.475 5.025 4.550 -0.000 0.000 0.254 239 Y C 0.416 176.303 175.900 -0.022 0.000 1.176 239 Y CA -0.857 57.213 58.100 -0.050 0.000 1.195 239 Y CB 0.206 38.435 38.460 -0.385 0.000 1.190 239 Y HN 0.099 nan 8.280 nan 0.000 0.535 240 R N 0.780 121.166 120.500 -0.190 0.000 2.494 240 R HA 0.541 4.881 4.340 -0.000 0.000 0.305 240 R C 1.004 177.278 176.300 -0.042 0.000 0.959 240 R CA 0.083 56.114 56.100 -0.115 0.000 0.864 240 R CB 1.161 31.322 30.300 -0.231 0.000 1.159 240 R HN 0.547 nan 8.270 nan 0.000 0.446 241 G N 2.220 111.019 108.800 -0.001 0.000 2.228 241 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.270 241 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.270 241 G C 0.023 174.935 174.900 0.021 0.000 0.976 241 G CA 1.045 46.149 45.100 0.006 0.000 0.636 241 G HN 0.870 nan 8.290 nan 0.000 0.542 242 T N -2.898 111.678 114.554 0.038 0.000 2.865 242 T HA 0.575 4.925 4.350 -0.000 0.000 0.294 242 T C 0.134 174.884 174.700 0.082 0.000 1.119 242 T CA 0.362 62.492 62.100 0.049 0.000 1.007 242 T CB 2.072 70.966 68.868 0.043 0.000 1.225 242 T HN 0.248 nan 8.240 nan 0.000 0.515 243 D N 0.308 120.751 120.400 0.071 0.000 2.388 243 D HA 0.093 4.733 4.640 -0.000 0.000 0.221 243 D C 1.544 177.893 176.300 0.082 0.000 1.133 243 D CA -0.426 53.624 54.000 0.083 0.000 0.831 243 D CB -0.140 40.690 40.800 0.050 0.000 0.962 243 D HN 0.415 nan 8.370 nan 0.000 0.502 244 L N -0.331 120.948 121.223 0.093 0.000 1.989 244 L HA -0.173 4.167 4.340 -0.000 0.000 0.211 244 L C 2.086 179.016 176.870 0.100 0.000 1.071 244 L CA 1.492 56.379 54.840 0.079 0.000 0.749 244 L CB -0.388 41.719 42.059 0.081 0.000 0.890 244 L HN 0.044 nan 8.230 nan 0.000 0.431 245 F N 1.323 121.305 119.950 0.053 0.000 2.069 245 F HA -0.322 4.205 4.527 0.000 0.000 0.298 245 F C 2.555 178.381 175.800 0.044 0.000 1.113 245 F CA 2.227 60.268 58.000 0.068 0.000 1.214 245 F CB -0.218 38.863 39.000 0.135 0.000 0.978 245 F HN 0.301 nan 8.300 nan 0.000 0.474 246 E N -0.335 119.860 120.200 -0.009 0.000 2.118 246 E HA -0.188 4.162 4.350 -0.000 0.000 0.195 246 E C 2.060 178.568 176.600 -0.153 0.000 0.992 246 E CA 1.791 58.122 56.400 -0.114 0.000 0.804 246 E CB -0.972 28.754 29.700 0.044 0.000 0.741 246 E HN 0.366 nan 8.360 nan 0.000 0.458 247 V N 1.384 121.244 119.914 -0.089 0.000 2.358 247 V HA -0.200 3.920 4.120 -0.000 0.000 0.246 247 V C 2.444 178.469 176.094 -0.116 0.000 1.047 247 V CA 1.326 63.580 62.300 -0.077 0.000 1.035 247 V CB -0.068 31.733 31.823 -0.037 0.000 0.658 247 V HN 0.199 nan 8.190 nan 0.000 0.452 248 V N -0.017 119.806 119.914 -0.153 0.000 2.358 248 V HA -0.220 3.900 4.120 -0.000 0.000 0.246 248 V C 2.524 178.488 176.094 -0.217 0.000 1.047 248 V CA 2.205 64.410 62.300 -0.158 0.000 1.035 248 V CB -0.646 31.096 31.823 -0.135 0.000 0.658 248 V HN 0.575 nan 8.190 nan 0.000 0.452 249 S N -0.398 115.077 115.700 -0.375 0.000 2.419 249 S HA -0.211 4.259 4.470 -0.000 0.000 0.235 249 S C 2.133 176.622 174.600 -0.185 0.000 1.019 249 S CA 1.779 59.768 58.200 -0.351 0.000 0.982 249 S CB -0.251 62.652 63.200 -0.496 0.000 0.789 249 S HN 0.635 nan 8.310 nan 0.000 0.490 250 S N 0.523 116.134 115.700 -0.148 0.000 2.412 250 S HA 0.126 4.596 4.470 -0.000 0.000 0.223 250 S C 1.740 176.300 174.600 -0.067 0.000 1.048 250 S CA 0.051 58.197 58.200 -0.089 0.000 0.954 250 S CB -0.158 62.999 63.200 -0.071 0.000 0.840 250 S HN 0.295 nan 8.310 nan 0.000 0.503 251 I N 3.172 123.702 120.570 -0.067 0.000 2.286 251 I HA -0.074 4.096 4.170 -0.000 0.000 0.248 251 I C 2.526 178.618 176.117 -0.041 0.000 1.115 251 I CA 1.568 62.841 61.300 -0.045 0.000 1.392 251 I CB -1.764 36.212 38.000 -0.040 0.000 1.065 251 I HN 0.515 nan 8.210 nan 0.000 0.418 252 S N 0.478 116.144 115.700 -0.056 0.000 2.537 252 S HA -0.119 4.351 4.470 -0.000 0.000 0.240 252 S C 1.617 176.195 174.600 -0.036 0.000 0.981 252 S CA 0.699 58.872 58.200 -0.045 0.000 0.948 252 S CB -0.379 62.788 63.200 -0.056 0.000 0.759 252 S HN 0.492 nan 8.310 nan 0.000 0.531 253 K N 0.043 120.421 120.400 -0.038 0.000 2.352 253 K HA 0.237 4.557 4.320 -0.000 0.000 0.194 253 K C 2.150 178.736 176.600 -0.023 0.000 1.038 253 K CA 0.207 56.477 56.287 -0.030 0.000 1.023 253 K CB 0.110 32.590 32.500 -0.033 0.000 0.840 253 K HN 0.237 nan 8.250 nan 0.000 0.519 254 R N 1.556 122.043 120.500 -0.021 0.000 2.103 254 R HA 0.169 4.509 4.340 -0.000 0.000 0.212 254 R C 0.646 176.939 176.300 -0.010 0.000 1.107 254 R CA 0.707 56.798 56.100 -0.015 0.000 1.025 254 R CB 0.170 30.463 30.300 -0.013 0.000 0.929 254 R HN 0.161 nan 8.270 nan 0.000 0.456 255 I N -1.569 118.996 120.570 -0.007 0.000 2.892 255 I HA 0.641 4.811 4.170 -0.000 0.000 0.306 255 I C -2.517 173.599 176.117 -0.002 0.000 1.078 255 I CA -3.185 58.115 61.300 0.001 0.000 1.032 255 I CB 2.752 40.762 38.000 0.018 0.000 1.229 255 I HN -0.100 nan 8.210 nan 0.000 0.435 256 P HA 0.130 nan 4.420 nan 0.000 0.276 256 P C -0.723 176.578 177.300 0.001 0.000 1.235 256 P CA -0.085 63.014 63.100 -0.001 0.000 0.772 256 P CB 1.570 33.271 31.700 0.001 0.000 0.871 257 V N 5.070 124.979 119.914 -0.007 0.000 2.326 257 V HA 0.157 4.277 4.120 -0.000 0.000 0.281 257 V C 0.438 176.528 176.094 -0.006 0.000 1.015 257 V CA -0.702 61.592 62.300 -0.010 0.000 0.823 257 V CB 1.721 33.531 31.823 -0.022 0.000 1.009 257 V HN 0.284 nan 8.190 nan 0.000 0.436 258 V N 6.242 126.154 119.914 -0.004 0.000 2.439 258 V HA 0.408 4.528 4.120 -0.000 0.000 0.282 258 V C 0.029 176.120 176.094 -0.006 0.000 1.039 258 V CA -0.485 61.813 62.300 -0.002 0.000 0.913 258 V CB 1.887 33.710 31.823 0.001 0.000 0.983 258 V HN 0.643 nan 8.190 nan 0.000 0.460 259 L N 4.389 125.611 121.223 -0.001 0.000 2.272 259 L HA 0.585 4.925 4.340 -0.000 0.000 0.289 259 L C 0.147 177.014 176.870 -0.006 0.000 1.032 259 L CA 0.298 55.134 54.840 -0.006 0.000 0.810 259 L CB 1.737 43.800 42.059 0.008 0.000 1.205 259 L HN 0.831 nan 8.230 nan 0.000 0.422 260 T N 1.919 116.463 114.554 -0.017 0.000 2.807 260 T HA 0.565 4.915 4.350 -0.000 0.000 0.277 260 T C -0.438 174.250 174.700 -0.021 0.000 1.006 260 T CA -0.246 61.846 62.100 -0.014 0.000 1.006 260 T CB 1.790 70.649 68.868 -0.014 0.000 1.274 260 T HN 0.598 nan 8.240 nan 0.000 0.569 261 T N 1.765 116.310 114.554 -0.015 0.000 2.925 261 T HA 0.362 4.712 4.350 -0.000 0.000 0.285 261 T C 0.911 175.599 174.700 -0.019 0.000 1.021 261 T CA -0.619 61.475 62.100 -0.009 0.000 1.042 261 T CB 1.663 70.538 68.868 0.011 0.000 1.037 261 T HN 0.585 nan 8.240 nan 0.000 0.481 262 Q N 0.242 120.038 119.800 -0.006 0.000 2.331 262 Q HA 0.210 4.550 4.340 -0.000 0.000 0.203 262 Q C 1.045 177.043 176.000 -0.003 0.000 0.944 262 Q CA 0.117 55.919 55.803 -0.001 0.000 0.892 262 Q CB 0.153 28.914 28.738 0.038 0.000 0.983 262 Q HN 0.823 nan 8.270 nan 0.000 0.482 263 A N 0.228 123.052 122.820 0.006 0.000 2.346 263 A HA 0.134 4.454 4.320 -0.000 0.000 0.252 263 A C 0.753 178.293 177.584 -0.074 0.000 1.089 263 A CA -0.246 51.788 52.037 -0.005 0.000 0.797 263 A CB 0.317 19.340 19.000 0.037 0.000 1.047 263 A HN 0.202 nan 8.150 nan 0.000 0.494 264 I N -1.290 119.184 120.570 -0.160 0.000 3.081 264 I HA 0.085 4.255 4.170 -0.000 0.000 0.274 264 I C -0.050 175.775 176.117 -0.487 0.000 1.178 264 I CA 0.923 61.988 61.300 -0.392 0.000 1.460 264 I CB -1.322 36.292 38.000 -0.642 0.000 1.137 264 I HN 0.537 nan 8.210 nan 0.000 0.443 265 Y N 1.096 121.406 120.300 0.017 0.000 2.509 265 Y HA 0.437 4.987 4.550 -0.000 0.000 0.341 265 Y C 0.865 176.781 175.900 0.026 0.000 1.038 265 Y CA -1.100 57.013 58.100 0.022 0.000 1.089 265 Y CB 1.075 39.549 38.460 0.023 0.000 1.241 265 Y HN 0.012 nan 8.280 nan 0.000 0.468 266 D N -1.063 119.458 120.400 0.201 0.000 2.154 266 D HA -0.175 4.465 4.640 -0.000 0.000 0.165 266 D C 0.908 177.258 176.300 0.083 0.000 1.405 266 D CA 1.777 55.851 54.000 0.123 0.000 1.308 266 D CB -1.329 39.540 40.800 0.115 0.000 1.265 266 D HN 1.171 nan 8.370 nan 0.000 0.498 267 G N -0.604 108.236 108.800 0.067 0.000 2.598 267 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.244 267 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.244 267 G C -0.205 174.725 174.900 0.049 0.000 1.302 267 G CA 0.255 45.381 45.100 0.044 0.000 0.903 267 G HN 0.890 nan 8.290 nan 0.000 0.575 268 V N 0.757 120.696 119.914 0.041 0.000 2.732 268 V HA 0.701 4.821 4.120 -0.000 0.000 0.310 268 V C -0.288 175.837 176.094 0.052 0.000 1.053 268 V CA 0.633 62.962 62.300 0.049 0.000 0.957 268 V CB 1.879 33.724 31.823 0.036 0.000 1.018 268 V HN 1.070 nan 8.190 nan 0.000 0.452 269 D N 2.068 122.508 120.400 0.067 0.000 2.351 269 D HA 0.258 4.898 4.640 -0.000 0.000 0.235 269 D C 0.331 176.678 176.300 0.078 0.000 1.331 269 D CA -0.362 53.675 54.000 0.061 0.000 0.959 269 D CB 0.750 41.584 40.800 0.056 0.000 1.432 269 D HN 0.335 nan 8.370 nan 0.000 0.544 270 L N 1.966 123.229 121.223 0.067 0.000 2.622 270 L HA 0.011 4.351 4.340 -0.000 0.000 0.233 270 L C 1.730 178.643 176.870 0.072 0.000 1.156 270 L CA 0.554 55.442 54.840 0.080 0.000 0.866 270 L CB -0.003 42.096 42.059 0.067 0.000 0.980 270 L HN 0.407 nan 8.230 nan 0.000 0.448 271 Q N -0.204 119.625 119.800 0.049 0.000 2.302 271 Q HA -0.086 4.254 4.340 -0.000 0.000 0.202 271 Q C 2.056 178.056 176.000 0.000 0.000 0.936 271 Q CA 0.607 56.424 55.803 0.024 0.000 0.886 271 Q CB 0.127 28.871 28.738 0.009 0.000 0.986 271 Q HN 0.136 nan 8.270 nan 0.000 0.487 272 R N -0.804 119.693 120.500 -0.004 0.000 2.103 272 R HA -0.097 4.243 4.340 -0.000 0.000 0.234 272 R C -0.116 176.027 176.300 -0.262 0.000 1.132 272 R CA 1.604 57.624 56.100 -0.134 0.000 0.925 272 R CB -0.496 29.749 30.300 -0.092 0.000 0.842 272 R HN 0.206 nan 8.270 nan 0.000 0.430 273 Y N -0.399 119.922 120.300 0.035 0.000 2.519 273 Y HA 0.251 4.801 4.550 -0.000 0.000 0.324 273 Y C 1.488 177.412 175.900 0.040 0.000 1.214 273 Y CA -0.643 57.479 58.100 0.038 0.000 1.260 273 Y CB 0.935 39.423 38.460 0.047 0.000 1.311 273 Y HN -0.047 nan 8.280 nan 0.000 0.505 274 K N 0.169 120.701 120.400 0.219 0.000 2.057 274 K HA -0.163 4.157 4.320 -0.000 0.000 0.207 274 K C 1.592 178.272 176.600 0.134 0.000 1.049 274 K CA 2.003 58.367 56.287 0.128 0.000 0.931 274 K CB -0.374 32.192 32.500 0.110 0.000 0.714 274 K HN 0.671 nan 8.250 nan 0.000 0.440 275 V N -1.262 118.775 119.914 0.206 0.000 2.392 275 V HA -0.105 4.015 4.120 -0.000 0.000 0.249 275 V C 2.194 178.387 176.094 0.166 0.000 1.059 275 V CA 2.036 64.472 62.300 0.226 0.000 1.051 275 V CB -1.531 30.416 31.823 0.207 0.000 0.658 275 V HN 0.393 nan 8.190 nan 0.000 0.455 276 G N 0.357 109.261 108.800 0.173 0.000 2.421 276 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.216 276 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.216 276 G C 1.773 176.738 174.900 0.109 0.000 1.171 276 G CA 0.839 46.026 45.100 0.145 0.000 0.775 276 G HN 0.515 nan 8.290 nan 0.000 0.543 277 R N -0.035 120.518 120.500 0.088 0.000 2.081 277 R HA 0.048 4.388 4.340 -0.000 0.000 0.235 277 R C 2.576 178.908 176.300 0.055 0.000 1.131 277 R CA 1.029 57.163 56.100 0.057 0.000 0.960 277 R CB -0.470 29.851 30.300 0.035 0.000 0.856 277 R HN 0.390 nan 8.270 nan 0.000 0.436 278 I N 0.907 121.497 120.570 0.033 0.000 2.179 278 I HA -0.254 3.916 4.170 -0.000 0.000 0.242 278 I C 2.695 178.923 176.117 0.185 0.000 1.088 278 I CA 1.277 62.580 61.300 0.004 0.000 1.357 278 I CB -0.496 37.361 38.000 -0.238 0.000 1.051 278 I HN 0.159 nan 8.210 nan 0.000 0.409 279 A N 0.643 123.584 122.820 0.203 0.000 1.908 279 A HA -0.224 4.096 4.320 -0.000 0.000 0.218 279 A C 2.246 179.929 177.584 0.165 0.000 1.181 279 A CA 1.528 53.721 52.037 0.259 0.000 0.627 279 A CB -0.813 18.300 19.000 0.188 0.000 0.818 279 A HN 0.365 nan 8.150 nan 0.000 0.445 280 L N -0.234 121.058 121.223 0.115 0.000 2.131 280 L HA -0.130 4.210 4.340 -0.000 0.000 0.210 280 L C 2.205 179.117 176.870 0.070 0.000 1.092 280 L CA 1.879 56.764 54.840 0.075 0.000 0.759 280 L CB -0.439 41.655 42.059 0.058 0.000 0.903 280 L HN 0.361 nan 8.230 nan 0.000 0.435 281 E N -0.427 119.829 120.200 0.094 0.000 2.072 281 E HA -0.090 4.260 4.350 -0.000 0.000 0.190 281 E C 2.232 178.878 176.600 0.076 0.000 0.982 281 E CA 1.155 57.605 56.400 0.083 0.000 0.803 281 E CB -0.505 29.254 29.700 0.097 0.000 0.755 281 E HN 0.532 nan 8.360 nan 0.000 0.453 282 A N 0.266 123.153 122.820 0.111 0.000 2.076 282 A HA 0.000 4.320 4.320 -0.000 0.000 0.220 282 A C 1.833 179.388 177.584 -0.049 0.000 1.160 282 A CA 1.947 53.963 52.037 -0.034 0.000 0.653 282 A CB -0.379 18.520 19.000 -0.168 0.000 0.801 282 A HN 0.372 nan 8.150 nan 0.000 0.455 283 G N -2.043 106.757 108.800 -0.001 0.000 2.175 283 G HA2 -0.026 3.934 3.960 -0.000 0.000 0.182 283 G HA3 -0.026 3.934 3.960 -0.000 0.000 0.182 283 G C 0.338 175.236 174.900 -0.004 0.000 1.003 283 G CA 0.284 45.379 45.100 -0.009 0.000 0.666 283 G HN 1.700 nan 8.290 nan 0.000 0.506 284 V N -0.154 119.767 119.914 0.010 0.000 2.740 284 V HA 0.639 4.759 4.120 -0.000 0.000 0.303 284 V C 0.840 176.943 176.094 0.015 0.000 1.054 284 V CA -0.583 61.725 62.300 0.013 0.000 1.106 284 V CB 1.072 32.914 31.823 0.032 0.000 0.957 284 V HN 0.317 nan 8.190 nan 0.000 0.486 285 I N 5.904 126.479 120.570 0.008 0.000 2.331 285 I HA 0.419 4.588 4.170 -0.000 0.000 0.292 285 I C -2.255 173.867 176.117 0.008 0.000 0.998 285 I CA -2.066 59.238 61.300 0.006 0.000 1.267 285 I CB 1.729 39.729 38.000 -0.000 0.000 1.386 285 I HN 0.497 nan 8.210 nan 0.000 0.476 286 P HA 0.117 nan 4.420 nan 0.000 0.275 286 P C -0.103 177.200 177.300 0.005 0.000 1.228 286 P CA -0.188 62.920 63.100 0.013 0.000 0.786 286 P CB 1.095 32.806 31.700 0.018 0.000 0.927 287 A N 2.530 125.353 122.820 0.005 0.000 2.348 287 A HA 0.495 4.815 4.320 -0.000 0.000 0.224 287 A C 1.280 178.864 177.584 -0.001 0.000 1.227 287 A CA 0.721 52.757 52.037 -0.002 0.000 0.885 287 A CB -1.161 17.837 19.000 -0.003 0.000 0.933 287 A HN 0.706 nan 8.150 nan 0.000 0.506 288 G N 1.353 110.157 108.800 0.007 0.000 2.596 288 G HA2 -0.385 3.575 3.960 -0.000 0.000 0.295 288 G HA3 -0.385 3.575 3.960 -0.000 0.000 0.295 288 G C 0.334 175.241 174.900 0.013 0.000 1.240 288 G CA 0.672 45.778 45.100 0.009 0.000 0.985 288 G HN 0.909 nan 8.290 nan 0.000 0.555 289 D N 0.279 120.686 120.400 0.011 0.000 2.388 289 D HA 0.253 4.893 4.640 -0.000 0.000 0.221 289 D C 1.332 177.634 176.300 0.003 0.000 1.133 289 D CA -0.118 53.894 54.000 0.019 0.000 0.831 289 D CB -0.315 40.507 40.800 0.037 0.000 0.962 289 D HN 0.604 nan 8.370 nan 0.000 0.502 290 M N 1.160 120.753 119.600 -0.012 0.000 2.250 290 M HA 0.087 4.567 4.480 -0.000 0.000 0.325 290 M C 0.820 177.100 176.300 -0.034 0.000 1.084 290 M CA 0.218 55.502 55.300 -0.028 0.000 1.161 290 M CB 0.693 33.281 32.600 -0.021 0.000 1.481 290 M HN 0.029 nan 8.290 nan 0.000 0.449 291 T N -0.377 114.145 114.554 -0.053 0.000 2.860 291 T HA 0.199 4.549 4.350 -0.000 0.000 0.299 291 T C 1.091 175.747 174.700 -0.073 0.000 1.045 291 T CA -0.886 61.170 62.100 -0.073 0.000 1.071 291 T CB 0.928 69.737 68.868 -0.098 0.000 0.985 291 T HN 0.538 nan 8.240 nan 0.000 0.537 292 K N 1.654 122.002 120.400 -0.088 0.000 2.032 292 K HA -0.139 4.181 4.320 -0.000 0.000 0.209 292 K C 2.103 178.653 176.600 -0.084 0.000 1.048 292 K CA 1.707 57.955 56.287 -0.065 0.000 0.927 292 K CB -0.568 31.895 32.500 -0.060 0.000 0.712 292 K HN 0.739 nan 8.250 nan 0.000 0.441 293 E N 1.143 121.214 120.200 -0.216 0.000 2.058 293 E HA -0.140 4.210 4.350 -0.000 0.000 0.194 293 E C 2.070 178.593 176.600 -0.128 0.000 0.997 293 E CA 1.508 57.690 56.400 -0.364 0.000 0.801 293 E CB -0.410 28.918 29.700 -0.620 0.000 0.746 293 E HN 0.374 nan 8.360 nan 0.000 0.450 294 A N 0.448 123.217 122.820 -0.085 0.000 1.902 294 A HA -0.211 4.109 4.320 -0.000 0.000 0.217 294 A C 2.375 180.006 177.584 0.078 0.000 1.181 294 A CA 2.068 54.132 52.037 0.045 0.000 0.623 294 A CB -1.080 17.926 19.000 0.009 0.000 0.818 294 A HN 0.266 nan 8.150 nan 0.000 0.443 295 T N 0.391 114.954 114.554 0.015 0.000 2.652 295 T HA -0.137 4.213 4.350 -0.000 0.000 0.267 295 T C 1.817 176.530 174.700 0.021 0.000 1.039 295 T CA 1.680 63.782 62.100 0.004 0.000 1.153 295 T CB -0.440 68.429 68.868 0.001 0.000 0.863 295 T HN 0.423 nan 8.240 nan 0.000 0.428 296 I N 1.597 122.208 120.570 0.069 0.000 2.127 296 I HA -0.215 3.955 4.170 -0.000 0.000 0.241 296 I C 2.945 179.139 176.117 0.129 0.000 1.075 296 I CA 1.719 63.098 61.300 0.131 0.000 1.334 296 I CB -0.733 37.417 38.000 0.250 0.000 1.040 296 I HN 0.423 nan 8.210 nan 0.000 0.405 297 T N -1.330 113.296 114.554 0.120 0.000 2.867 297 T HA -0.211 4.139 4.350 -0.000 0.000 0.268 297 T C 1.862 176.545 174.700 -0.027 0.000 1.057 297 T CA 1.160 63.300 62.100 0.067 0.000 1.136 297 T CB -0.282 68.580 68.868 -0.010 0.000 0.874 297 T HN 0.287 nan 8.240 nan 0.000 0.466 298 K N 0.365 120.634 120.400 -0.220 0.000 2.025 298 K HA -0.014 4.306 4.320 -0.000 0.000 0.207 298 K C 2.278 178.765 176.600 -0.188 0.000 1.049 298 K CA 1.113 57.013 56.287 -0.645 0.000 0.933 298 K CB -0.362 31.737 32.500 -0.668 0.000 0.714 298 K HN 0.266 nan 8.250 nan 0.000 0.438 299 L N 1.453 122.636 121.223 -0.067 0.000 2.042 299 L HA -0.168 4.172 4.340 -0.000 0.000 0.210 299 L C 2.184 179.096 176.870 0.071 0.000 1.076 299 L CA 1.682 56.526 54.840 0.007 0.000 0.749 299 L CB -0.317 41.759 42.059 0.028 0.000 0.893 299 L HN 0.297 nan 8.230 nan 0.000 0.432 300 M N -2.566 117.111 119.600 0.128 0.000 2.080 300 M HA -0.269 4.211 4.480 -0.000 0.000 0.260 300 M C 2.187 178.643 176.300 0.261 0.000 1.068 300 M CA 2.289 57.720 55.300 0.219 0.000 1.109 300 M CB -0.767 32.015 32.600 0.303 0.000 1.342 300 M HN 0.485 nan 8.290 nan 0.000 0.405 301 W N 1.542 122.884 121.300 0.070 0.000 2.355 301 W HA -0.172 4.488 4.660 -0.000 0.000 0.309 301 W C 1.928 178.524 176.519 0.129 0.000 1.206 301 W CA 1.619 59.031 57.345 0.112 0.000 1.284 301 W CB -0.337 29.076 29.460 -0.078 0.000 1.145 301 W HN 0.066 nan 8.180 nan 0.000 0.502 302 I N 0.086 120.691 120.570 0.058 0.000 2.163 302 I HA -0.323 3.847 4.170 -0.000 0.000 0.243 302 I C 2.122 178.191 176.117 -0.080 0.000 1.085 302 I CA 1.003 62.242 61.300 -0.101 0.000 1.347 302 I CB -0.892 37.098 38.000 -0.017 0.000 1.044 302 I HN -0.059 nan 8.210 nan 0.000 0.408 303 L N 0.869 122.080 121.223 -0.020 0.000 2.447 303 L HA -0.108 4.232 4.340 -0.000 0.000 0.225 303 L C 2.297 179.121 176.870 -0.078 0.000 1.148 303 L CA 1.477 56.300 54.840 -0.028 0.000 0.808 303 L CB -1.513 40.553 42.059 0.013 0.000 0.928 303 L HN 0.212 nan 8.230 nan 0.000 0.448 304 G N -3.003 105.731 108.800 -0.110 0.000 2.880 304 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.209 304 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.209 304 G C 1.129 175.738 174.900 -0.485 0.000 1.157 304 G CA 0.166 45.104 45.100 -0.271 0.000 0.779 304 G HN 0.470 nan 8.290 nan 0.000 0.539 305 H N -1.624 117.238 119.070 -0.346 0.000 2.927 305 H HA 0.311 4.867 4.556 -0.000 0.000 0.255 305 H C 0.511 175.716 175.328 -0.206 0.000 0.974 305 H CA 0.708 56.568 56.048 -0.314 0.000 1.199 305 H CB 1.155 30.646 29.762 -0.451 0.000 1.447 305 H HN 0.209 nan 8.280 nan 0.000 0.467 306 T N -0.258 114.259 114.554 -0.061 0.000 2.889 306 T HA 0.344 4.694 4.350 -0.000 0.000 0.315 306 T C -0.929 173.740 174.700 -0.052 0.000 1.291 306 T CA -0.853 61.214 62.100 -0.056 0.000 1.028 306 T CB 1.243 70.084 68.868 -0.045 0.000 1.235 306 T HN 0.408 nan 8.240 nan 0.000 0.491 307 K N 1.606 121.979 120.400 -0.044 0.000 2.536 307 K HA 0.314 4.634 4.320 -0.000 0.000 0.203 307 K C 0.011 176.595 176.600 -0.027 0.000 1.063 307 K CA -0.613 55.653 56.287 -0.035 0.000 1.063 307 K CB 0.036 32.514 32.500 -0.038 0.000 0.843 307 K HN 0.302 nan 8.250 nan 0.000 0.521 308 N N 1.888 120.572 118.700 -0.027 0.000 2.408 308 N HA 0.078 4.818 4.740 -0.000 0.000 0.257 308 N C 1.129 176.628 175.510 -0.019 0.000 1.064 308 N CA -0.486 52.550 53.050 -0.022 0.000 0.952 308 N CB 0.557 39.031 38.487 -0.022 0.000 1.093 308 N HN -0.006 nan 8.380 nan 0.000 0.490 309 I N 2.125 122.685 120.570 -0.016 0.000 2.145 309 I HA -0.271 3.899 4.170 -0.000 0.000 0.244 309 I C 1.952 178.061 176.117 -0.013 0.000 1.075 309 I CA 1.424 62.716 61.300 -0.014 0.000 1.332 309 I CB -0.916 37.076 38.000 -0.014 0.000 1.033 309 I HN 0.722 nan 8.210 nan 0.000 0.410 310 E N 0.643 120.836 120.200 -0.012 0.000 2.085 310 E HA -0.218 4.132 4.350 -0.000 0.000 0.194 310 E C 2.122 178.715 176.600 -0.011 0.000 0.994 310 E CA 1.134 57.527 56.400 -0.010 0.000 0.801 310 E CB -0.059 29.636 29.700 -0.009 0.000 0.743 310 E HN 0.588 nan 8.360 nan 0.000 0.453 311 E N 0.095 120.286 120.200 -0.015 0.000 2.107 311 E HA -0.101 4.249 4.350 -0.000 0.000 0.191 311 E C 2.205 178.794 176.600 -0.019 0.000 0.982 311 E CA 0.628 57.018 56.400 -0.017 0.000 0.809 311 E CB 0.190 29.877 29.700 -0.023 0.000 0.756 311 E HN 0.043 nan 8.360 nan 0.000 0.459 312 V N 1.637 121.540 119.914 -0.019 0.000 2.427 312 V HA -0.243 3.877 4.120 -0.000 0.000 0.248 312 V C 2.358 178.443 176.094 -0.015 0.000 1.051 312 V CA 1.633 63.922 62.300 -0.018 0.000 1.048 312 V CB -0.358 31.456 31.823 -0.016 0.000 0.666 312 V HN 0.185 nan 8.190 nan 0.000 0.456 313 K N -0.221 120.172 120.400 -0.011 0.000 2.057 313 K HA -0.221 4.099 4.320 -0.000 0.000 0.207 313 K C 2.250 178.845 176.600 -0.008 0.000 1.049 313 K CA 1.671 57.953 56.287 -0.008 0.000 0.931 313 K CB -0.070 32.427 32.500 -0.005 0.000 0.714 313 K HN 0.542 nan 8.250 nan 0.000 0.440 314 Q N 0.321 120.117 119.800 -0.008 0.000 2.046 314 Q HA -0.101 4.239 4.340 -0.000 0.000 0.200 314 Q C 2.266 178.262 176.000 -0.007 0.000 0.975 314 Q CA 1.239 57.038 55.803 -0.006 0.000 0.836 314 Q CB -0.036 28.699 28.738 -0.005 0.000 0.896 314 Q HN 0.300 nan 8.270 nan 0.000 0.428 315 L N -0.199 121.019 121.223 -0.008 0.000 2.131 315 L HA -0.182 4.158 4.340 -0.000 0.000 0.210 315 L C 2.405 179.266 176.870 -0.015 0.000 1.092 315 L CA 0.635 55.473 54.840 -0.004 0.000 0.759 315 L CB -0.161 41.898 42.059 0.001 0.000 0.903 315 L HN 0.308 nan 8.230 nan 0.000 0.435 316 M N -0.342 119.246 119.600 -0.022 0.000 2.229 316 M HA -0.058 4.422 4.480 -0.000 0.000 0.264 316 M C 1.809 178.094 176.300 -0.025 0.000 1.063 316 M CA 1.510 56.791 55.300 -0.032 0.000 1.114 316 M CB -0.547 32.038 32.600 -0.024 0.000 1.387 316 M HN 0.117 nan 8.290 nan 0.000 0.420 317 G N -0.888 107.902 108.800 -0.016 0.000 3.141 317 G HA2 0.009 3.969 3.960 -0.000 0.000 0.218 317 G HA3 0.009 3.969 3.960 -0.000 0.000 0.218 317 G C 0.457 175.347 174.900 -0.016 0.000 1.170 317 G CA -0.270 44.822 45.100 -0.013 0.000 0.769 317 G HN 0.330 nan 8.290 nan 0.000 0.546 318 K N 0.863 121.252 120.400 -0.018 0.000 2.156 318 K HA 0.204 4.524 4.320 -0.000 0.000 0.271 318 K C -0.753 175.826 176.600 -0.035 0.000 0.995 318 K CA -0.819 55.457 56.287 -0.019 0.000 0.890 318 K CB 0.614 33.109 32.500 -0.008 0.000 1.073 318 K HN -0.029 nan 8.250 nan 0.000 0.454 319 N N 5.200 123.868 118.700 -0.053 0.000 2.555 319 N HA 0.092 4.832 4.740 -0.000 0.000 0.244 319 N C 0.602 176.040 175.510 -0.120 0.000 1.114 319 N CA -0.006 52.980 53.050 -0.107 0.000 0.963 319 N CB 0.076 38.487 38.487 -0.126 0.000 1.276 319 N HN 0.623 nan 8.380 nan 0.000 0.510 320 I N 0.808 121.321 120.570 -0.095 0.000 2.333 320 I HA -0.096 4.074 4.170 -0.000 0.000 0.246 320 I C 0.455 176.471 176.117 -0.169 0.000 1.106 320 I CA 0.948 62.205 61.300 -0.071 0.000 1.411 320 I CB 0.110 38.117 38.000 0.013 0.000 1.082 320 I HN 0.458 nan 8.210 nan 0.000 0.420 321 T N -1.227 113.115 114.554 -0.355 0.000 3.748 321 T HA 0.440 4.790 4.350 -0.000 0.000 0.281 321 T C 0.747 174.690 174.700 -1.262 0.000 0.977 321 T CA 0.013 61.766 62.100 -0.579 0.000 1.056 321 T CB 0.580 69.224 68.868 -0.373 0.000 1.138 321 T HN 0.443 nan 8.240 nan 0.000 0.498 322 G N 2.855 110.754 108.800 -1.502 0.000 2.143 322 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.248 322 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.248 322 G C 0.961 175.403 174.900 -0.763 0.000 0.991 322 G CA 0.467 44.659 45.100 -1.513 0.000 0.689 322 G HN 0.674 nan 8.290 nan 0.000 0.522 323 E N -0.188 119.702 120.200 -0.516 0.000 2.285 323 E HA 0.136 4.486 4.350 -0.000 0.000 0.194 323 E C 1.150 177.628 176.600 -0.203 0.000 0.997 323 E CA 1.185 57.397 56.400 -0.314 0.000 0.845 323 E CB -0.197 29.419 29.700 -0.139 0.000 0.782 323 E HN 1.279 nan 8.360 nan 0.000 0.491 324 L N -1.876 119.236 121.223 -0.186 0.000 2.409 324 L HA 0.651 4.991 4.340 -0.000 0.000 0.262 324 L C -0.784 176.041 176.870 -0.075 0.000 0.992 324 L CA -0.894 53.887 54.840 -0.099 0.000 0.817 324 L CB 2.220 44.242 42.059 -0.060 0.000 1.350 324 L HN -0.306 nan 8.230 nan 0.000 0.411 325 T N 1.657 116.199 114.554 -0.021 0.000 2.744 325 T HA 0.591 4.941 4.350 -0.000 0.000 0.291 325 T C 0.126 174.827 174.700 0.002 0.000 0.957 325 T CA -0.441 61.664 62.100 0.008 0.000 1.002 325 T CB 0.685 69.578 68.868 0.042 0.000 0.919 325 T HN 0.595 nan 8.240 nan 0.000 0.468 326 R N 0.000 120.500 120.500 -0.000 0.000 2.786 326 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 326 R CA 0.000 56.101 56.100 0.001 0.000 0.921 326 R CB 0.000 30.298 30.300 -0.004 0.000 0.687 326 R HN 0.000 nan 8.270 nan 0.000 0.535