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 3g0u_1_A DATA FIRST_RESID 33 DATA SEQUENCE GDERFYAEHL MPTLQGLLDP ESAHRLAVRF TSLGLLPXXX FQDSDMLEVR DATA SEQUENCE VLGHKFRNPV GIAAGFDKHG EAVDGLYKMG FGFVEIGSVT PKPQEGNPRP DATA SEQUENCE RVFRLPEDQA VINRYGFNSH GLSVVEHRLR ARQQKQAKLT EDGLPLGVNL DATA SEQUENCE GKNKTSVDAA EDYAEGVRVL GPLADYLVVN VSSPNTAGLR SLQGKAELRR DATA SEQUENCE LLTKVLQERD GLRRVHRPAV LVKIAPDLTS QDKEDIASVV KELGIDGLIV DATA SEQUENCE TNTTVSRPAG LQGALRSETG GLSGKPLRDL STQTIREMYA LTQGRVPIIG DATA SEQUENCE VGGVSSGQDA LEKIRAGASL VQLYTALTFW GPPVVGKVKR ELEALLKEQG DATA SEQUENCE FGGVTDAIGA DHRR 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 33 G HA2 0.000 nan 3.960 nan 0.000 0.244 33 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 33 G C 0.000 174.971 174.900 0.118 0.000 0.946 33 G CA 0.000 45.201 45.100 0.168 0.000 0.502 34 D N 0.130 120.703 120.400 0.288 0.000 2.249 34 D HA 0.416 5.058 4.640 0.003 0.000 0.246 34 D C 1.394 177.872 176.300 0.297 0.000 1.114 34 D CA -0.348 53.793 54.000 0.234 0.000 0.854 34 D CB 1.144 42.076 40.800 0.220 0.000 1.132 34 D HN 0.197 nan 8.370 nan 0.000 0.461 35 E N 2.473 122.760 120.200 0.146 0.000 2.085 35 E HA -0.222 4.129 4.350 0.003 0.000 0.194 35 E C 1.763 178.469 176.600 0.177 0.000 0.994 35 E CA 0.777 57.244 56.400 0.112 0.000 0.801 35 E CB 0.098 29.796 29.700 -0.003 0.000 0.743 35 E HN 0.459 nan 8.360 nan 0.000 0.453 36 R N -0.048 120.552 120.500 0.167 0.000 2.073 36 R HA -0.145 4.197 4.340 0.003 0.000 0.234 36 R C 2.205 178.646 176.300 0.236 0.000 1.134 36 R CA 1.315 57.506 56.100 0.152 0.000 0.952 36 R CB -0.272 30.107 30.300 0.133 0.000 0.850 36 R HN 0.173 nan 8.270 nan 0.000 0.433 37 F N 0.065 120.143 119.950 0.212 0.000 2.134 37 F HA -0.217 4.311 4.527 0.002 0.000 0.299 37 F C 1.477 177.392 175.800 0.191 0.000 1.097 37 F CA 1.403 59.556 58.000 0.255 0.000 1.264 37 F CB -0.375 38.737 39.000 0.186 0.000 1.001 37 F HN 0.017 nan 8.300 nan 0.000 0.479 38 Y N 0.083 120.422 120.300 0.065 0.000 2.163 38 Y HA -0.098 4.453 4.550 0.002 0.000 0.288 38 Y C 2.648 178.551 175.900 0.006 0.000 1.136 38 Y CA 1.642 59.728 58.100 -0.024 0.000 1.147 38 Y CB -1.213 37.315 38.460 0.113 0.000 0.987 38 Y HN 0.129 nan 8.280 nan 0.000 0.509 39 A N 0.060 123.049 122.820 0.281 0.000 1.858 39 A HA -0.195 4.127 4.320 0.003 0.000 0.216 39 A C 1.993 179.663 177.584 0.143 0.000 1.190 39 A CA 2.056 54.310 52.037 0.361 0.000 0.617 39 A CB -0.584 18.562 19.000 0.244 0.000 0.827 39 A HN 0.530 nan 8.150 nan 0.000 0.443 40 E N -2.039 118.111 120.200 -0.083 0.000 2.190 40 E HA -0.021 4.330 4.350 0.003 0.000 0.191 40 E C 1.598 177.832 176.600 -0.610 0.000 0.978 40 E CA 1.126 57.307 56.400 -0.365 0.000 0.839 40 E CB -0.015 29.354 29.700 -0.553 0.000 0.787 40 E HN 0.867 nan 8.360 nan 0.000 0.473 41 H N -0.629 118.318 119.070 -0.206 0.000 2.274 41 H HA 0.187 4.744 4.556 0.001 0.000 0.271 41 H C 1.853 176.936 175.328 -0.409 0.000 0.945 41 H CA -0.091 55.764 56.048 -0.322 0.000 1.200 41 H CB 0.163 29.683 29.762 -0.403 0.000 1.456 41 H HN -0.089 nan 8.280 nan 0.000 0.536 42 L N 0.333 121.202 121.223 -0.590 0.000 1.994 42 L HA -0.169 4.173 4.340 0.003 0.000 0.208 42 L C 1.720 178.443 176.870 -0.245 0.000 1.071 42 L CA 1.160 55.693 54.840 -0.512 0.000 0.745 42 L CB -0.017 41.562 42.059 -0.799 0.000 0.892 42 L HN 0.284 nan 8.230 nan 0.000 0.431 43 M N -0.243 119.262 119.600 -0.159 0.000 2.077 43 M HA -0.071 4.411 4.480 0.003 0.000 0.261 43 M C -0.056 176.197 176.300 -0.078 0.000 1.070 43 M CA 1.625 56.877 55.300 -0.078 0.000 1.125 43 M CB -2.540 30.054 32.600 -0.010 0.000 1.339 43 M HN 0.115 nan 8.290 nan 0.000 0.409 44 P HA -0.103 nan 4.420 nan 0.000 0.216 44 P C 1.523 178.797 177.300 -0.044 0.000 1.150 44 P CA 1.539 64.615 63.100 -0.040 0.000 0.843 44 P CB -0.349 31.331 31.700 -0.034 0.000 0.787 45 T N -0.441 114.077 114.554 -0.060 0.000 2.812 45 T HA -0.087 4.264 4.350 0.003 0.000 0.264 45 T C 1.737 176.407 174.700 -0.049 0.000 1.042 45 T CA 0.757 62.829 62.100 -0.046 0.000 1.140 45 T CB -0.930 67.908 68.868 -0.050 0.000 0.870 45 T HN -0.009 nan 8.240 nan 0.000 0.445 46 L N 1.164 122.345 121.223 -0.070 0.000 2.012 46 L HA -0.149 4.192 4.340 0.003 0.000 0.210 46 L C 2.621 179.457 176.870 -0.056 0.000 1.073 46 L CA 1.744 56.545 54.840 -0.065 0.000 0.748 46 L CB -0.448 41.562 42.059 -0.082 0.000 0.891 46 L HN 0.259 nan 8.230 nan 0.000 0.431 47 Q N -1.236 118.526 119.800 -0.064 0.000 2.291 47 Q HA -0.120 4.222 4.340 0.003 0.000 0.206 47 Q C 1.899 177.876 176.000 -0.038 0.000 0.976 47 Q CA 1.105 56.870 55.803 -0.063 0.000 0.875 47 Q CB -0.282 28.413 28.738 -0.073 0.000 0.927 47 Q HN 0.696 nan 8.270 nan 0.000 0.450 48 G N -0.265 108.517 108.800 -0.029 0.000 2.683 48 G HA2 0.003 3.965 3.960 0.003 0.000 0.213 48 G HA3 0.003 3.965 3.960 0.003 0.000 0.213 48 G C 1.250 176.141 174.900 -0.015 0.000 1.142 48 G CA -0.065 45.025 45.100 -0.016 0.000 0.793 48 G HN 0.139 nan 8.290 nan 0.000 0.534 49 L N -0.761 120.450 121.223 -0.020 0.000 2.357 49 L HA 0.429 4.770 4.340 0.003 0.000 0.211 49 L C 0.543 177.405 176.870 -0.014 0.000 1.075 49 L CA 0.294 55.126 54.840 -0.014 0.000 0.830 49 L CB 0.124 42.174 42.059 -0.014 0.000 0.996 49 L HN 0.050 nan 8.230 nan 0.000 0.467 50 L N -0.260 120.951 121.223 -0.021 0.000 2.341 50 L HA 0.304 4.645 4.340 0.003 0.000 0.267 50 L C -0.605 176.248 176.870 -0.029 0.000 1.009 50 L CA -1.042 53.787 54.840 -0.020 0.000 0.819 50 L CB 1.920 43.969 42.059 -0.016 0.000 1.323 50 L HN 0.046 nan 8.230 nan 0.000 0.425 51 D N 0.714 121.095 120.400 -0.031 0.000 2.360 51 D HA 0.108 4.750 4.640 0.003 0.000 0.242 51 D C -2.237 174.026 176.300 -0.062 0.000 1.184 51 D CA -1.446 52.523 54.000 -0.051 0.000 0.930 51 D CB 1.067 41.832 40.800 -0.059 0.000 1.161 51 D HN 0.168 nan 8.370 nan 0.000 0.447 52 P HA -0.147 nan 4.420 nan 0.000 0.215 52 P C 1.357 178.635 177.300 -0.036 0.000 1.153 52 P CA 1.429 64.466 63.100 -0.106 0.000 0.853 52 P CB 0.139 31.728 31.700 -0.185 0.000 0.788 53 E N -0.500 119.664 120.200 -0.060 0.000 2.077 53 E HA -0.138 4.214 4.350 0.003 0.000 0.193 53 E C 1.865 178.512 176.600 0.079 0.000 0.989 53 E CA 1.345 57.779 56.400 0.056 0.000 0.800 53 E CB -0.308 29.386 29.700 -0.010 0.000 0.746 53 E HN 0.065 nan 8.360 nan 0.000 0.452 54 S N 0.461 116.175 115.700 0.023 0.000 2.370 54 S HA -0.186 4.285 4.470 0.003 0.000 0.226 54 S C 2.037 176.664 174.600 0.045 0.000 1.033 54 S CA 1.017 59.232 58.200 0.024 0.000 1.011 54 S CB -0.280 62.923 63.200 0.005 0.000 0.852 54 S HN 0.486 nan 8.310 nan 0.000 0.457 55 A N 1.026 123.873 122.820 0.045 0.000 1.933 55 A HA -0.188 4.134 4.320 0.003 0.000 0.218 55 A C 1.904 179.577 177.584 0.149 0.000 1.175 55 A CA 1.791 53.860 52.037 0.054 0.000 0.628 55 A CB -0.994 18.007 19.000 0.003 0.000 0.814 55 A HN 0.753 nan 8.150 nan 0.000 0.444 56 H N -0.661 118.442 119.070 0.056 0.000 2.326 56 H HA -0.078 4.480 4.556 0.003 0.000 0.301 56 H C 2.405 177.749 175.328 0.027 0.000 1.081 56 H CA 1.298 57.407 56.048 0.102 0.000 1.334 56 H CB 0.011 29.854 29.762 0.136 0.000 1.385 56 H HN 0.430 nan 8.280 nan 0.000 0.504 57 R N 0.011 120.495 120.500 -0.027 0.000 2.091 57 R HA -0.147 4.195 4.340 0.003 0.000 0.238 57 R C 2.506 178.799 176.300 -0.012 0.000 1.136 57 R CA 1.390 57.417 56.100 -0.122 0.000 0.959 57 R CB -0.302 29.957 30.300 -0.068 0.000 0.856 57 R HN 0.279 nan 8.270 nan 0.000 0.437 58 L N 0.699 121.954 121.223 0.054 0.000 2.093 58 L HA -0.060 4.282 4.340 0.003 0.000 0.208 58 L C 2.247 179.213 176.870 0.160 0.000 1.085 58 L CA 1.818 56.714 54.840 0.094 0.000 0.755 58 L CB -0.564 41.539 42.059 0.073 0.000 0.904 58 L HN 0.139 nan 8.230 nan 0.000 0.435 59 A N -1.191 121.741 122.820 0.187 0.000 1.902 59 A HA -0.147 4.174 4.320 0.003 0.000 0.217 59 A C 2.248 180.055 177.584 0.371 0.000 1.181 59 A CA 1.967 54.189 52.037 0.307 0.000 0.623 59 A CB -1.052 18.220 19.000 0.453 0.000 0.818 59 A HN 0.300 nan 8.150 nan 0.000 0.443 60 V N -0.010 119.989 119.914 0.141 0.000 2.343 60 V HA -0.262 3.860 4.120 0.003 0.000 0.247 60 V C 2.639 178.786 176.094 0.087 0.000 1.051 60 V CA 2.179 64.458 62.300 -0.034 0.000 1.036 60 V CB -0.821 30.790 31.823 -0.355 0.000 0.654 60 V HN 0.519 nan 8.190 nan 0.000 0.451 61 R N -0.932 119.626 120.500 0.097 0.000 2.070 61 R HA -0.181 4.160 4.340 0.003 0.000 0.233 61 R C 2.280 178.685 176.300 0.175 0.000 1.137 61 R CA 2.109 58.275 56.100 0.110 0.000 0.945 61 R CB -0.619 29.744 30.300 0.106 0.000 0.845 61 R HN 0.507 nan 8.270 nan 0.000 0.430 62 F N 1.562 121.560 119.950 0.080 0.000 2.126 62 F HA -0.222 4.306 4.527 0.002 0.000 0.299 62 F C 2.235 178.098 175.800 0.105 0.000 1.096 62 F CA 1.798 59.854 58.000 0.093 0.000 1.255 62 F CB -0.267 38.802 39.000 0.115 0.000 0.997 62 F HN -0.077 nan 8.300 nan 0.000 0.479 63 T N -0.653 114.133 114.554 0.388 0.000 2.777 63 T HA -0.179 4.173 4.350 0.003 0.000 0.266 63 T C 2.213 176.981 174.700 0.115 0.000 1.040 63 T CA 1.638 63.906 62.100 0.280 0.000 1.141 63 T CB -0.579 68.514 68.868 0.375 0.000 0.868 63 T HN 0.457 nan 8.240 nan 0.000 0.444 64 S N 1.502 117.259 115.700 0.095 0.000 2.428 64 S HA 0.091 4.562 4.470 0.003 0.000 0.230 64 S C 1.906 176.508 174.600 0.002 0.000 1.014 64 S CA 0.496 58.723 58.200 0.045 0.000 0.957 64 S CB -0.679 62.542 63.200 0.034 0.000 0.784 64 S HN 0.444 nan 8.310 nan 0.000 0.499 65 L N 1.172 122.372 121.223 -0.038 0.000 2.610 65 L HA 0.241 4.583 4.340 0.003 0.000 0.232 65 L C 1.887 178.686 176.870 -0.119 0.000 1.149 65 L CA 0.409 55.200 54.840 -0.082 0.000 0.872 65 L CB -0.900 41.090 42.059 -0.115 0.000 0.992 65 L HN 0.610 nan 8.230 nan 0.000 0.447 66 G N 0.574 109.304 108.800 -0.117 0.000 2.153 66 G HA2 -0.299 3.663 3.960 0.003 0.000 0.252 66 G HA3 -0.299 3.663 3.960 0.003 0.000 0.252 66 G C 0.435 175.223 174.900 -0.186 0.000 0.994 66 G CA -0.007 45.035 45.100 -0.098 0.000 0.698 66 G HN 0.340 nan 8.290 nan 0.000 0.521 67 L N 0.129 121.090 121.223 -0.436 0.000 2.930 67 L HA 0.398 4.740 4.340 0.003 0.000 0.250 67 L C 0.759 177.385 176.870 -0.406 0.000 1.320 67 L CA 0.127 54.605 54.840 -0.603 0.000 1.163 67 L CB -0.161 41.194 42.059 -1.173 0.000 1.542 67 L HN 0.189 nan 8.230 nan 0.000 0.428 68 L N 1.194 122.369 121.223 -0.079 0.000 2.341 68 L HA 0.512 4.854 4.340 0.003 0.000 0.278 68 L C -1.585 175.359 176.870 0.122 0.000 1.005 68 L CA -1.932 53.001 54.840 0.154 0.000 0.818 68 L CB 1.736 43.886 42.059 0.152 0.000 1.259 68 L HN 0.056 nan 8.230 nan 0.000 0.418 74 Q N 4.680 124.175 119.800 -0.509 0.000 2.296 74 Q HA 0.228 4.569 4.340 0.003 0.000 0.257 74 Q C -0.954 174.718 176.000 -0.546 0.000 0.942 74 Q CA -0.586 55.012 55.803 -0.343 0.000 0.939 74 Q CB 1.597 30.188 28.738 -0.246 0.000 1.198 74 Q HN 0.474 nan 8.270 nan 0.000 0.429 75 D N 2.015 122.331 120.400 -0.140 0.000 2.383 75 D HA 0.011 4.652 4.640 0.003 0.000 0.252 75 D C 0.488 176.778 176.300 -0.017 0.000 1.166 75 D CA 0.252 54.290 54.000 0.064 0.000 0.879 75 D CB 0.839 41.762 40.800 0.206 0.000 1.164 75 D HN 0.440 nan 8.370 nan 0.000 0.462 76 S N 1.717 117.421 115.700 0.007 0.000 2.592 76 S HA 0.053 4.525 4.470 0.003 0.000 0.271 76 S C 0.850 175.487 174.600 0.062 0.000 1.326 76 S CA -0.615 57.594 58.200 0.015 0.000 1.024 76 S CB 1.281 64.496 63.200 0.025 0.000 0.921 76 S HN 0.181 nan 8.310 nan 0.000 0.527 77 D N 1.623 122.049 120.400 0.043 0.000 2.203 77 D HA -0.149 4.493 4.640 0.003 0.000 0.199 77 D C 1.671 178.011 176.300 0.068 0.000 0.997 77 D CA 1.605 55.637 54.000 0.053 0.000 0.863 77 D CB -0.370 40.453 40.800 0.038 0.000 0.928 77 D HN 0.649 nan 8.370 nan 0.000 0.458 78 M N -0.412 119.232 119.600 0.072 0.000 2.446 78 M HA -0.079 4.402 4.480 0.003 0.000 0.263 78 M C 1.619 177.970 176.300 0.085 0.000 1.066 78 M CA 0.730 56.077 55.300 0.078 0.000 1.087 78 M CB 0.035 32.686 32.600 0.085 0.000 1.406 78 M HN 0.040 nan 8.290 nan 0.000 0.459 79 L N -0.614 120.672 121.223 0.106 0.000 2.567 79 L HA 0.080 4.422 4.340 0.003 0.000 0.225 79 L C 1.089 178.029 176.870 0.118 0.000 1.119 79 L CA -0.056 54.855 54.840 0.118 0.000 0.871 79 L CB -0.215 41.944 42.059 0.165 0.000 1.036 79 L HN 0.276 nan 8.230 nan 0.000 0.459 80 E N 1.098 121.363 120.200 0.109 0.000 2.354 80 E HA 0.311 4.663 4.350 0.003 0.000 0.269 80 E C -1.221 175.443 176.600 0.106 0.000 1.036 80 E CA -0.166 56.307 56.400 0.122 0.000 0.876 80 E CB 1.310 31.070 29.700 0.101 0.000 1.009 80 E HN -0.152 nan 8.360 nan 0.000 0.416 81 V N 4.400 124.397 119.914 0.138 0.000 2.841 81 V HA 0.371 4.492 4.120 0.003 0.000 0.310 81 V C -0.534 175.661 176.094 0.168 0.000 1.090 81 V CA -0.868 61.487 62.300 0.092 0.000 0.930 81 V CB 1.925 33.748 31.823 -0.001 0.000 1.014 81 V HN 0.716 nan 8.190 nan 0.000 0.425 82 R N 3.465 124.033 120.500 0.113 0.000 2.288 82 R HA 0.809 5.150 4.340 0.003 0.000 0.326 82 R C -1.348 175.014 176.300 0.103 0.000 0.959 82 R CA -0.186 56.000 56.100 0.143 0.000 0.834 82 R CB 1.281 31.628 30.300 0.079 0.000 1.157 82 R HN 0.644 nan 8.270 nan 0.000 0.470 83 V N 2.072 122.091 119.914 0.175 0.000 3.226 83 V HA 0.389 4.511 4.120 0.003 0.000 0.304 83 V C 0.653 176.854 176.094 0.178 0.000 1.336 83 V CA -1.259 61.084 62.300 0.072 0.000 1.066 83 V CB 1.795 33.555 31.823 -0.106 0.000 1.087 83 V HN 0.820 nan 8.190 nan 0.000 0.451 84 L N 0.642 121.918 121.223 0.089 0.000 4.367 84 L HA -0.223 4.119 4.340 0.003 0.000 0.424 84 L C 1.389 178.373 176.870 0.189 0.000 1.152 84 L CA 0.984 55.910 54.840 0.144 0.000 0.974 84 L CB -1.662 40.507 42.059 0.183 0.000 2.012 84 L HN 1.844 nan 8.230 nan 0.000 0.922 85 G N -1.472 107.363 108.800 0.057 0.000 2.136 85 G HA2 -0.243 3.719 3.960 0.003 0.000 0.242 85 G HA3 -0.243 3.719 3.960 0.003 0.000 0.242 85 G C 0.102 174.701 174.900 -0.503 0.000 0.989 85 G CA 0.404 45.409 45.100 -0.160 0.000 0.682 85 G HN 0.615 nan 8.290 nan 0.000 0.522 86 H N -0.899 118.217 119.070 0.076 0.000 2.946 86 H HA 0.510 5.067 4.556 0.002 0.000 0.365 86 H C -0.167 175.189 175.328 0.047 0.000 1.197 86 H CA -0.602 55.435 56.048 -0.019 0.000 1.131 86 H CB 1.916 31.546 29.762 -0.219 0.000 1.849 86 H HN 0.252 nan 8.280 nan 0.000 0.555 87 K N 1.361 121.797 120.400 0.061 0.000 2.143 87 K HA 0.365 4.686 4.320 0.003 0.000 0.272 87 K C -1.441 175.148 176.600 -0.018 0.000 1.001 87 K CA -0.302 56.041 56.287 0.093 0.000 0.915 87 K CB 0.582 33.105 32.500 0.038 0.000 1.047 87 K HN 0.228 nan 8.250 nan 0.000 0.458 88 F N 3.788 123.774 119.950 0.060 0.000 2.499 88 F HA 0.307 4.835 4.527 0.002 0.000 0.333 88 F C 1.138 177.000 175.800 0.103 0.000 1.138 88 F CA -0.902 57.148 58.000 0.083 0.000 0.945 88 F CB 1.731 40.750 39.000 0.031 0.000 1.181 88 F HN 0.663 nan 8.300 nan 0.000 0.435 89 R N 1.529 122.163 120.500 0.223 0.000 2.159 89 R HA -0.114 4.227 4.340 0.003 0.000 0.237 89 R C -0.410 176.023 176.300 0.223 0.000 1.131 89 R CA 1.699 57.910 56.100 0.185 0.000 0.982 89 R CB -0.381 29.997 30.300 0.132 0.000 0.868 89 R HN 0.704 nan 8.270 nan 0.000 0.453 90 N N -1.694 117.183 118.700 0.295 0.000 2.610 90 N HA 0.255 4.996 4.740 0.003 0.000 0.264 90 N C -2.767 172.939 175.510 0.327 0.000 1.348 90 N CA -2.032 51.174 53.050 0.260 0.000 0.819 90 N CB 2.047 40.672 38.487 0.230 0.000 1.521 90 N HN -0.256 nan 8.380 nan 0.000 0.497 91 P HA 0.146 nan 4.420 nan 0.000 0.258 91 P C -0.779 176.744 177.300 0.371 0.000 1.416 91 P CA 0.063 63.305 63.100 0.237 0.000 0.927 91 P CB 0.235 31.985 31.700 0.084 0.000 1.444 92 V N 0.580 120.698 119.914 0.340 0.000 2.311 92 V HA 0.580 4.702 4.120 0.003 0.000 0.275 92 V C 0.971 177.183 176.094 0.196 0.000 1.022 92 V CA -0.432 62.014 62.300 0.242 0.000 0.830 92 V CB 1.003 32.906 31.823 0.133 0.000 1.012 92 V HN 0.107 nan 8.190 nan 0.000 0.452 93 G N 3.373 112.018 108.800 -0.258 0.000 2.509 93 G HA2 0.661 4.623 3.960 0.003 0.000 0.328 93 G HA3 0.661 4.623 3.960 0.003 0.000 0.328 93 G C -0.987 173.446 174.900 -0.778 0.000 1.194 93 G CA -0.774 43.727 45.100 -0.999 0.000 0.967 93 G HN 0.578 nan 8.290 nan 0.000 0.488 94 I N 1.175 120.996 120.570 -1.248 0.000 2.325 94 I HA 0.598 4.770 4.170 0.003 0.000 0.291 94 I C 0.823 176.575 176.117 -0.608 0.000 1.019 94 I CA -0.591 59.946 61.300 -1.273 0.000 1.302 94 I CB 0.664 37.682 38.000 -1.637 0.000 1.401 94 I HN 0.643 nan 8.210 nan 0.000 0.485 95 A N 6.339 128.948 122.820 -0.352 0.000 2.406 95 A HA 0.672 4.993 4.320 0.003 0.000 0.243 95 A C 0.564 178.072 177.584 -0.126 0.000 1.082 95 A CA -0.010 51.950 52.037 -0.129 0.000 0.786 95 A CB -0.201 18.817 19.000 0.029 0.000 1.029 95 A HN 1.149 nan 8.150 nan 0.000 0.495 96 A N -0.274 122.532 122.820 -0.023 0.000 2.507 96 A HA 0.477 4.798 4.320 0.003 0.000 0.235 96 A C 1.601 179.193 177.584 0.014 0.000 1.070 96 A CA 1.001 53.027 52.037 -0.018 0.000 0.768 96 A CB -0.532 18.499 19.000 0.052 0.000 1.011 96 A HN 2.733 nan 8.150 nan 0.000 0.502 97 G N -0.181 108.590 108.800 -0.047 0.000 2.339 97 G HA2 -0.273 3.688 3.960 0.003 0.000 0.209 97 G HA3 -0.273 3.688 3.960 0.003 0.000 0.209 97 G C 0.910 175.729 174.900 -0.135 0.000 1.015 97 G CA 0.932 46.053 45.100 0.034 0.000 0.635 97 G HN 1.405 nan 8.290 nan 0.000 0.499 98 F N 2.234 121.779 119.950 -0.675 0.000 2.128 98 F HA 0.344 4.874 4.527 0.004 0.000 0.295 98 F C 0.898 176.557 175.800 -0.235 0.000 1.100 98 F CA 1.657 59.176 58.000 -0.803 0.000 1.260 98 F CB 0.298 38.594 39.000 -1.174 0.000 1.009 98 F HN 0.081 nan 8.300 nan 0.000 0.476 99 D N 0.504 120.654 120.400 -0.416 0.000 2.514 99 D HA 0.155 4.796 4.640 0.003 0.000 0.267 99 D C 0.756 176.797 176.300 -0.431 0.000 1.165 99 D CA -0.033 53.693 54.000 -0.457 0.000 0.958 99 D CB 0.453 41.116 40.800 -0.228 0.000 0.992 99 D HN 0.191 nan 8.370 nan 0.000 0.506 100 K N 0.188 120.209 120.400 -0.631 0.000 2.211 100 K HA -0.064 4.258 4.320 0.003 0.000 0.203 100 K C 0.682 176.897 176.600 -0.642 0.000 1.050 100 K CA 0.907 56.790 56.287 -0.673 0.000 0.945 100 K CB 0.245 32.179 32.500 -0.944 0.000 0.732 100 K HN 0.453 nan 8.250 nan 0.000 0.451 101 H N -1.335 117.535 119.070 -0.333 0.000 2.581 101 H HA 0.231 4.789 4.556 0.003 0.000 0.275 101 H C 0.660 175.880 175.328 -0.180 0.000 1.126 101 H CA 0.325 56.178 56.048 -0.324 0.000 1.097 101 H CB 0.735 30.087 29.762 -0.683 0.000 1.626 101 H HN 0.305 nan 8.280 nan 0.000 0.565 102 G N 1.952 110.673 108.800 -0.131 0.000 2.221 102 G HA2 -0.319 3.642 3.960 0.003 0.000 0.265 102 G HA3 -0.319 3.642 3.960 0.003 0.000 0.265 102 G C 0.679 175.554 174.900 -0.041 0.000 1.041 102 G CA 0.548 45.602 45.100 -0.077 0.000 0.807 102 G HN 0.519 nan 8.290 nan 0.000 0.502 103 E N -0.741 119.423 120.200 -0.060 0.000 2.447 103 E HA 0.409 4.761 4.350 0.003 0.000 0.195 103 E C 1.944 178.535 176.600 -0.015 0.000 1.028 103 E CA 0.649 57.036 56.400 -0.022 0.000 0.876 103 E CB 0.356 30.045 29.700 -0.019 0.000 0.885 103 E HN 0.805 nan 8.360 nan 0.000 0.500 104 A N 0.376 123.180 122.820 -0.026 0.000 2.592 104 A HA 0.233 4.555 4.320 0.003 0.000 0.290 104 A C 1.494 179.083 177.584 0.008 0.000 0.998 104 A CA -0.262 51.790 52.037 0.025 0.000 0.983 104 A CB 0.159 19.215 19.000 0.093 0.000 1.240 104 A HN 0.032 nan 8.150 nan 0.000 0.535 105 V N 0.413 120.307 119.914 -0.032 0.000 2.255 105 V HA -0.255 3.866 4.120 0.003 0.000 0.247 105 V C 2.177 178.214 176.094 -0.094 0.000 1.051 105 V CA 2.523 64.756 62.300 -0.112 0.000 1.018 105 V CB -0.473 31.320 31.823 -0.050 0.000 0.641 105 V HN 0.567 nan 8.190 nan 0.000 0.445 106 D N 0.450 120.892 120.400 0.069 0.000 2.144 106 D HA -0.124 4.517 4.640 0.003 0.000 0.199 106 D C 2.148 178.531 176.300 0.138 0.000 0.984 106 D CA 1.717 55.825 54.000 0.180 0.000 0.834 106 D CB -0.282 40.603 40.800 0.142 0.000 0.955 106 D HN 0.531 nan 8.370 nan 0.000 0.465 107 G N 0.750 109.603 108.800 0.087 0.000 2.448 107 G HA2 -0.128 3.834 3.960 0.003 0.000 0.218 107 G HA3 -0.128 3.834 3.960 0.003 0.000 0.218 107 G C 1.842 176.810 174.900 0.114 0.000 1.135 107 G CA 0.037 45.198 45.100 0.101 0.000 0.784 107 G HN 0.207 nan 8.290 nan 0.000 0.543 108 L N -1.020 120.240 121.223 0.062 0.000 2.056 108 L HA -0.022 4.320 4.340 0.003 0.000 0.207 108 L C 2.598 179.538 176.870 0.116 0.000 1.078 108 L CA 0.866 55.757 54.840 0.087 0.000 0.749 108 L CB -0.456 41.539 42.059 -0.105 0.000 0.901 108 L HN 0.216 nan 8.230 nan 0.000 0.433 109 Y N 0.079 120.481 120.300 0.171 0.000 2.181 109 Y HA -0.289 4.262 4.550 0.002 0.000 0.288 109 Y C 2.735 178.699 175.900 0.106 0.000 1.146 109 Y CA 1.314 59.504 58.100 0.149 0.000 1.164 109 Y CB -0.171 38.350 38.460 0.102 0.000 0.982 109 Y HN 0.088 nan 8.280 nan 0.000 0.515 110 K N 0.569 121.111 120.400 0.236 0.000 2.211 110 K HA -0.239 4.082 4.320 0.003 0.000 0.204 110 K C 2.062 178.716 176.600 0.091 0.000 1.047 110 K CA 1.370 57.745 56.287 0.147 0.000 0.935 110 K CB -0.247 32.323 32.500 0.116 0.000 0.728 110 K HN 0.313 nan 8.250 nan 0.000 0.452 111 M N -0.843 118.800 119.600 0.073 0.000 2.446 111 M HA -0.074 4.407 4.480 0.003 0.000 0.263 111 M C 0.755 176.941 176.300 -0.189 0.000 1.066 111 M CA 1.665 56.934 55.300 -0.051 0.000 1.087 111 M CB 0.292 32.858 32.600 -0.057 0.000 1.406 111 M HN 0.519 nan 8.290 nan 0.000 0.459 112 G N -0.846 107.903 108.800 -0.086 0.000 2.192 112 G HA2 -0.197 3.764 3.960 0.003 0.000 0.193 112 G HA3 -0.197 3.764 3.960 0.003 0.000 0.193 112 G C -0.080 174.759 174.900 -0.103 0.000 0.999 112 G CA -0.661 44.387 45.100 -0.087 0.000 0.659 112 G HN 0.368 nan 8.290 nan 0.000 0.503 113 F N 1.210 121.197 119.950 0.061 0.000 2.529 113 F HA 0.441 4.971 4.527 0.005 0.000 0.365 113 F C 1.851 177.776 175.800 0.208 0.000 1.102 113 F CA 0.925 58.949 58.000 0.040 0.000 1.271 113 F CB 1.361 40.296 39.000 -0.108 0.000 1.120 113 F HN 0.016 nan 8.300 nan 0.000 0.579 114 G N 3.254 112.331 108.800 0.461 0.000 2.572 114 G HA2 0.086 4.048 3.960 0.003 0.000 0.216 114 G HA3 0.086 4.048 3.960 0.003 0.000 0.216 114 G C -0.275 175.081 174.900 0.759 0.000 1.133 114 G CA 0.201 45.628 45.100 0.544 0.000 0.791 114 G HN 0.605 nan 8.290 nan 0.000 0.538 115 F N -2.818 117.419 119.950 0.478 0.000 2.703 115 F HA 0.668 5.196 4.527 0.002 0.000 0.308 115 F C -1.493 174.438 175.800 0.220 0.000 1.126 115 F CA -1.614 56.665 58.000 0.464 0.000 0.959 115 F CB 1.354 40.705 39.000 0.585 0.000 1.297 115 F HN -0.178 nan 8.300 nan 0.000 0.441 116 V N 1.551 121.557 119.914 0.154 0.000 2.495 116 V HA 0.465 4.587 4.120 0.003 0.000 0.298 116 V C -0.828 175.216 176.094 -0.083 0.000 1.031 116 V CA -0.548 61.619 62.300 -0.223 0.000 0.871 116 V CB 1.672 33.209 31.823 -0.478 0.000 0.988 116 V HN 0.875 nan 8.190 nan 0.000 0.432 117 E N 4.370 124.481 120.200 -0.149 0.000 2.158 117 E HA 0.638 4.989 4.350 0.003 0.000 0.271 117 E C -0.780 175.737 176.600 -0.139 0.000 0.911 117 E CA -0.647 55.705 56.400 -0.081 0.000 0.767 117 E CB 1.653 31.391 29.700 0.064 0.000 1.120 117 E HN 0.732 nan 8.360 nan 0.000 0.405 118 I N 1.045 121.531 120.570 -0.141 0.000 2.924 118 I HA 0.925 5.097 4.170 0.003 0.000 0.316 118 I C 0.530 176.568 176.117 -0.132 0.000 1.014 118 I CA -0.242 60.968 61.300 -0.151 0.000 1.106 118 I CB 1.693 39.605 38.000 -0.148 0.000 1.311 118 I HN 0.728 nan 8.210 nan 0.000 0.502 119 G N 1.891 110.590 108.800 -0.168 0.000 2.483 119 G HA2 -0.081 3.880 3.960 0.003 0.000 0.521 119 G HA3 -0.081 3.880 3.960 0.003 0.000 0.521 119 G C -0.715 174.115 174.900 -0.117 0.000 1.278 119 G CA -0.436 44.576 45.100 -0.147 0.000 0.965 119 G HN 0.863 nan 8.290 nan 0.000 0.504 120 S N -1.002 114.663 115.700 -0.059 0.000 2.565 120 S HA 0.524 4.996 4.470 0.003 0.000 0.276 120 S C 0.540 175.000 174.600 -0.232 0.000 1.326 120 S CA -0.197 57.913 58.200 -0.148 0.000 1.045 120 S CB 1.394 64.440 63.200 -0.257 0.000 0.918 120 S HN 1.157 nan 8.310 nan 0.000 0.505 121 V N 3.263 123.040 119.914 -0.228 0.000 2.435 121 V HA 0.531 4.653 4.120 0.003 0.000 0.290 121 V C 0.571 176.508 176.094 -0.260 0.000 1.030 121 V CA -0.861 61.327 62.300 -0.187 0.000 0.881 121 V CB 1.484 33.238 31.823 -0.116 0.000 0.983 121 V HN 1.018 nan 8.190 nan 0.000 0.445 122 T N 2.208 116.628 114.554 -0.223 0.000 2.952 122 T HA 0.486 4.838 4.350 0.003 0.000 0.286 122 T C -2.112 172.501 174.700 -0.144 0.000 1.024 122 T CA -2.112 59.843 62.100 -0.241 0.000 1.029 122 T CB 2.182 70.938 68.868 -0.188 0.000 1.094 122 T HN 0.335 nan 8.240 nan 0.000 0.515 123 P HA -0.002 nan 4.420 nan 0.000 0.214 123 P C 0.169 177.433 177.300 -0.059 0.000 1.163 123 P CA 1.231 64.273 63.100 -0.096 0.000 0.883 123 P CB 0.165 31.807 31.700 -0.098 0.000 0.788 124 K N -0.910 119.461 120.400 -0.048 0.000 2.098 124 K HA 0.401 4.722 4.320 0.003 0.000 0.258 124 K C -2.493 174.096 176.600 -0.017 0.000 0.973 124 K CA -3.047 53.224 56.287 -0.027 0.000 0.898 124 K CB -0.722 31.766 32.500 -0.020 0.000 1.057 124 K HN -0.128 nan 8.250 nan 0.000 0.447 125 P HA -0.013 nan 4.420 nan 0.000 0.267 125 P C -0.788 176.520 177.300 0.013 0.000 1.200 125 P CA 0.178 63.280 63.100 0.003 0.000 0.772 125 P CB 0.341 32.032 31.700 -0.016 0.000 0.855 126 Q N -0.404 119.416 119.800 0.034 0.000 2.472 126 Q HA 0.344 4.685 4.340 0.003 0.000 0.281 126 Q C -0.281 175.761 176.000 0.069 0.000 0.997 126 Q CA -0.731 55.100 55.803 0.047 0.000 0.828 126 Q CB 1.141 29.914 28.738 0.058 0.000 1.443 126 Q HN 0.229 nan 8.270 nan 0.000 0.390 127 E N 0.721 120.961 120.200 0.066 0.000 2.299 127 E HA 0.168 4.519 4.350 0.003 0.000 0.193 127 E C 0.647 177.316 176.600 0.114 0.000 0.998 127 E CA 0.815 57.261 56.400 0.076 0.000 0.851 127 E CB 0.253 29.986 29.700 0.055 0.000 0.795 127 E HN 0.839 nan 8.360 nan 0.000 0.492 128 G N 1.437 110.312 108.800 0.124 0.000 2.681 128 G HA2 -0.232 3.729 3.960 0.003 0.000 0.220 128 G HA3 -0.232 3.729 3.960 0.003 0.000 0.220 128 G C -0.408 174.561 174.900 0.116 0.000 1.353 128 G CA -0.483 44.709 45.100 0.154 0.000 0.872 128 G HN 0.135 nan 8.290 nan 0.000 0.557 129 N N 1.822 120.589 118.700 0.112 0.000 2.399 129 N HA 0.465 5.207 4.740 0.003 0.000 0.250 129 N C -1.954 173.589 175.510 0.056 0.000 1.272 129 N CA -0.448 52.642 53.050 0.068 0.000 0.928 129 N CB 0.193 38.711 38.487 0.051 0.000 1.158 129 N HN 0.465 nan 8.380 nan 0.000 0.463 130 P HA 0.136 nan 4.420 nan 0.000 0.270 130 P C -0.274 177.034 177.300 0.013 0.000 1.223 130 P CA 0.115 63.232 63.100 0.029 0.000 0.785 130 P CB 0.826 32.543 31.700 0.027 0.000 0.923 131 R N 1.635 122.135 120.500 -0.000 0.000 2.457 131 R HA 0.450 4.791 4.340 0.003 0.000 0.284 131 R C -1.587 174.707 176.300 -0.010 0.000 1.024 131 R CA -1.514 54.565 56.100 -0.036 0.000 1.025 131 R CB -0.075 30.202 30.300 -0.038 0.000 1.063 131 R HN 0.512 nan 8.270 nan 0.000 0.493 132 P HA 0.159 nan 4.420 nan 0.000 0.279 132 P C -0.647 176.534 177.300 -0.197 0.000 1.239 132 P CA -0.335 62.678 63.100 -0.145 0.000 0.789 132 P CB 0.930 32.563 31.700 -0.112 0.000 0.933 133 R N 0.336 120.541 120.500 -0.492 0.000 2.527 133 R HA 0.408 4.750 4.340 0.003 0.000 0.402 133 R C -0.835 175.042 176.300 -0.704 0.000 0.933 133 R CA -0.383 55.479 56.100 -0.397 0.000 1.171 133 R CB 0.227 30.363 30.300 -0.274 0.000 1.612 133 R HN 0.187 nan 8.270 nan 0.000 0.546 134 V N 1.638 120.891 119.914 -1.103 0.000 2.686 134 V HA 0.574 4.696 4.120 0.003 0.000 0.306 134 V C -1.372 174.061 176.094 -1.103 0.000 1.065 134 V CA -0.641 61.155 62.300 -0.840 0.000 0.894 134 V CB 1.756 33.249 31.823 -0.551 0.000 1.004 134 V HN 0.115 nan 8.190 nan 0.000 0.424 135 F N 2.486 122.362 119.950 -0.125 0.000 2.569 135 F HA 0.670 5.199 4.527 0.002 0.000 0.312 135 F C 0.285 176.039 175.800 -0.077 0.000 1.109 135 F CA -0.767 57.181 58.000 -0.087 0.000 0.919 135 F CB 2.071 41.030 39.000 -0.069 0.000 1.211 135 F HN 0.251 nan 8.300 nan 0.000 0.446 136 R N 2.146 122.695 120.500 0.081 0.000 2.486 136 R HA 0.708 5.049 4.340 0.003 0.000 0.286 136 R C -1.376 174.997 176.300 0.123 0.000 0.999 136 R CA -1.018 55.116 56.100 0.057 0.000 0.993 136 R CB 1.327 31.616 30.300 -0.017 0.000 1.084 136 R HN 0.429 nan 8.270 nan 0.000 0.487 137 L N 4.373 125.697 121.223 0.168 0.000 2.495 137 L HA 0.284 4.626 4.340 0.003 0.000 0.248 137 L C -1.785 175.144 176.870 0.098 0.000 1.229 137 L CA -1.519 53.382 54.840 0.102 0.000 0.942 137 L CB 1.500 43.593 42.059 0.057 0.000 1.242 137 L HN 0.456 nan 8.230 nan 0.000 0.484 138 P HA -0.126 nan 4.420 nan 0.000 0.218 138 P C 0.862 178.093 177.300 -0.115 0.000 1.149 138 P CA 1.063 64.197 63.100 0.055 0.000 0.817 138 P CB 0.559 32.330 31.700 0.119 0.000 0.785 139 E N -0.196 119.971 120.200 -0.055 0.000 2.338 139 E HA -0.111 4.240 4.350 0.003 0.000 0.197 139 E C 1.114 177.660 176.600 -0.090 0.000 1.007 139 E CA 0.912 57.275 56.400 -0.062 0.000 0.849 139 E CB -0.483 29.198 29.700 -0.031 0.000 0.774 139 E HN 0.379 nan 8.360 nan 0.000 0.506 140 D N -0.429 119.902 120.400 -0.114 0.000 2.433 140 D HA 0.021 4.662 4.640 0.003 0.000 0.211 140 D C -0.270 175.908 176.300 -0.203 0.000 1.114 140 D CA 0.026 53.958 54.000 -0.112 0.000 0.837 140 D CB 0.415 41.180 40.800 -0.059 0.000 0.984 140 D HN 0.049 nan 8.370 nan 0.000 0.505 141 Q N 0.127 119.667 119.800 -0.433 0.000 2.439 141 Q HA -0.175 4.166 4.340 0.003 0.000 0.325 141 Q C -0.424 175.349 176.000 -0.378 0.000 1.372 141 Q CA 0.510 55.750 55.803 -0.939 0.000 0.909 141 Q CB -1.310 27.073 28.738 -0.591 0.000 1.167 141 Q HN 0.363 nan 8.270 nan 0.000 0.418 142 A N -0.547 122.246 122.820 -0.046 0.000 2.479 142 A HA 0.912 5.234 4.320 0.003 0.000 0.296 142 A C -0.704 177.015 177.584 0.224 0.000 1.121 142 A CA -0.513 51.593 52.037 0.114 0.000 0.743 142 A CB 2.097 21.113 19.000 0.028 0.000 1.323 142 A HN 0.114 nan 8.150 nan 0.000 0.415 143 V N 0.719 120.689 119.914 0.094 0.000 2.962 143 V HA 0.543 4.665 4.120 0.003 0.000 0.313 143 V C -0.849 175.260 176.094 0.025 0.000 1.099 143 V CA -0.333 61.981 62.300 0.023 0.000 0.971 143 V CB 1.969 33.717 31.823 -0.126 0.000 1.028 143 V HN 0.741 nan 8.190 nan 0.000 0.430 144 I N 3.521 124.133 120.570 0.069 0.000 2.465 144 I HA 0.485 4.656 4.170 0.003 0.000 0.291 144 I C -0.660 175.524 176.117 0.112 0.000 1.014 144 I CA -0.411 60.943 61.300 0.091 0.000 1.093 144 I CB 2.039 40.111 38.000 0.120 0.000 1.267 144 I HN 0.919 nan 8.210 nan 0.000 0.431 145 N N 4.737 123.467 118.700 0.049 0.000 2.262 145 N HA 0.669 5.411 4.740 0.003 0.000 0.295 145 N C -0.808 174.716 175.510 0.024 0.000 1.161 145 N CA -1.069 51.973 53.050 -0.013 0.000 0.767 145 N CB 1.589 40.060 38.487 -0.026 0.000 1.499 145 N HN 0.576 nan 8.380 nan 0.000 0.476 146 R N 0.562 121.045 120.500 -0.028 0.000 2.638 146 R HA 0.248 4.589 4.340 0.003 0.000 0.269 146 R C -0.618 175.687 176.300 0.008 0.000 1.393 146 R CA -0.671 55.439 56.100 0.016 0.000 1.531 146 R CB -0.924 29.405 30.300 0.049 0.000 1.327 146 R HN 0.555 nan 8.270 nan 0.000 0.709 147 Y N 1.576 121.887 120.300 0.019 0.000 2.165 147 Y HA -0.133 4.418 4.550 0.002 0.000 0.286 147 Y C 1.932 177.852 175.900 0.034 0.000 1.155 147 Y CA 1.922 60.043 58.100 0.036 0.000 1.164 147 Y CB 0.175 38.677 38.460 0.071 0.000 0.978 147 Y HN 0.744 nan 8.280 nan 0.000 0.513 148 G N -0.641 108.255 108.800 0.160 0.000 2.212 148 G HA2 -0.321 3.640 3.960 0.003 0.000 0.255 148 G HA3 -0.321 3.640 3.960 0.003 0.000 0.255 148 G C 0.170 175.177 174.900 0.178 0.000 1.062 148 G CA -0.030 45.097 45.100 0.044 0.000 0.815 148 G HN 0.548 nan 8.290 nan 0.000 0.497 149 F N -1.261 118.754 119.950 0.109 0.000 3.040 149 F HA -0.250 4.278 4.527 0.002 0.000 0.298 149 F C 1.146 176.978 175.800 0.053 0.000 0.948 149 F CA 0.196 58.227 58.000 0.053 0.000 1.022 149 F CB -1.548 37.477 39.000 0.041 0.000 1.023 149 F HN 0.714 nan 8.300 nan 0.000 0.742 150 N N 1.534 120.375 118.700 0.235 0.000 2.447 150 N HA 0.195 4.936 4.740 0.003 0.000 0.263 150 N C -0.340 175.277 175.510 0.179 0.000 1.226 150 N CA 0.580 53.734 53.050 0.173 0.000 0.906 150 N CB 1.922 40.502 38.487 0.157 0.000 1.060 150 N HN 0.281 nan 8.380 nan 0.000 0.468 151 S N 1.197 116.990 115.700 0.154 0.000 2.566 151 S HA 0.200 4.671 4.470 0.003 0.000 0.273 151 S C 0.268 174.919 174.600 0.085 0.000 1.157 151 S CA -0.757 57.531 58.200 0.147 0.000 0.938 151 S CB 0.571 63.796 63.200 0.042 0.000 1.087 151 S HN 0.634 nan 8.310 nan 0.000 0.474 152 H N 2.740 121.706 119.070 -0.172 0.000 2.518 152 H HA 0.181 4.739 4.556 0.003 0.000 0.289 152 H C 1.379 176.657 175.328 -0.084 0.000 1.051 152 H CA 0.450 56.377 56.048 -0.202 0.000 1.280 152 H CB 0.124 29.732 29.762 -0.258 0.000 1.380 152 H HN 1.035 nan 8.280 nan 0.000 0.566 153 G N -0.398 108.443 108.800 0.069 0.000 2.699 153 G HA2 -0.228 3.733 3.960 0.003 0.000 0.686 153 G HA3 -0.228 3.733 3.960 0.003 0.000 0.686 153 G C 0.402 175.305 174.900 0.004 0.000 1.301 153 G CA -0.286 44.821 45.100 0.012 0.000 0.816 153 G HN 0.174 nan 8.290 nan 0.000 0.595 154 L N 0.481 121.688 121.223 -0.027 0.000 2.046 154 L HA -0.089 4.253 4.340 0.003 0.000 0.208 154 L C 3.177 180.027 176.870 -0.034 0.000 1.077 154 L CA 2.245 57.061 54.840 -0.040 0.000 0.747 154 L CB -0.666 41.360 42.059 -0.055 0.000 0.896 154 L HN 0.730 nan 8.230 nan 0.000 0.432 155 S N -0.405 115.289 115.700 -0.010 0.000 2.356 155 S HA -0.158 4.313 4.470 0.003 0.000 0.223 155 S C 1.992 176.646 174.600 0.091 0.000 1.032 155 S CA 1.388 59.598 58.200 0.018 0.000 1.005 155 S CB -0.147 63.099 63.200 0.076 0.000 0.867 155 S HN 0.174 nan 8.310 nan 0.000 0.449 156 V N 1.403 121.371 119.914 0.091 0.000 2.287 156 V HA -0.134 3.987 4.120 0.003 0.000 0.248 156 V C 2.471 178.620 176.094 0.092 0.000 1.053 156 V CA 1.928 64.293 62.300 0.109 0.000 1.027 156 V CB -0.698 31.162 31.823 0.062 0.000 0.646 156 V HN 0.437 nan 8.190 nan 0.000 0.447 157 V N -0.081 119.866 119.914 0.055 0.000 2.515 157 V HA -0.251 3.870 4.120 0.003 0.000 0.250 157 V C 2.458 178.541 176.094 -0.020 0.000 1.058 157 V CA 2.118 64.435 62.300 0.028 0.000 1.064 157 V CB -0.590 31.234 31.823 0.002 0.000 0.675 157 V HN 0.687 nan 8.190 nan 0.000 0.461 158 E N 0.112 120.265 120.200 -0.079 0.000 2.058 158 E HA -0.283 4.069 4.350 0.003 0.000 0.194 158 E C 2.124 178.601 176.600 -0.206 0.000 0.997 158 E CA 2.039 58.333 56.400 -0.177 0.000 0.801 158 E CB -0.178 29.346 29.700 -0.294 0.000 0.746 158 E HN 0.789 nan 8.360 nan 0.000 0.450 159 H N -0.388 118.678 119.070 -0.006 0.000 2.389 159 H HA -0.026 4.532 4.556 0.002 0.000 0.299 159 H C 2.321 177.649 175.328 0.001 0.000 1.081 159 H CA 1.656 57.701 56.048 -0.005 0.000 1.345 159 H CB -0.009 29.747 29.762 -0.010 0.000 1.393 159 H HN 0.057 nan 8.280 nan 0.000 0.520 160 R N 0.583 121.144 120.500 0.101 0.000 2.081 160 R HA -0.099 4.243 4.340 0.003 0.000 0.235 160 R C 1.859 178.182 176.300 0.038 0.000 1.131 160 R CA 1.164 57.304 56.100 0.066 0.000 0.960 160 R CB -0.133 30.204 30.300 0.062 0.000 0.856 160 R HN 0.301 nan 8.270 nan 0.000 0.436 161 L N -0.280 120.952 121.223 0.015 0.000 2.156 161 L HA -0.072 4.269 4.340 0.003 0.000 0.208 161 L C 2.516 179.394 176.870 0.013 0.000 1.095 161 L CA 1.058 55.902 54.840 0.007 0.000 0.770 161 L CB -0.337 41.714 42.059 -0.013 0.000 0.914 161 L HN 0.181 nan 8.230 nan 0.000 0.439 162 R N 0.189 120.692 120.500 0.006 0.000 2.152 162 R HA -0.116 4.225 4.340 0.003 0.000 0.232 162 R C 2.299 178.621 176.300 0.037 0.000 1.117 162 R CA 1.148 57.259 56.100 0.017 0.000 0.981 162 R CB -0.346 29.962 30.300 0.013 0.000 0.870 162 R HN 0.325 nan 8.270 nan 0.000 0.451 163 A N 1.574 124.421 122.820 0.045 0.000 2.121 163 A HA -0.142 4.180 4.320 0.003 0.000 0.218 163 A C 1.562 179.167 177.584 0.034 0.000 1.154 163 A CA 1.057 53.119 52.037 0.042 0.000 0.679 163 A CB -0.186 18.840 19.000 0.044 0.000 0.795 163 A HN 0.408 nan 8.150 nan 0.000 0.458 164 R N -1.182 119.339 120.500 0.034 0.000 2.616 164 R HA 0.298 4.639 4.340 0.003 0.000 0.427 164 R C 1.173 177.493 176.300 0.033 0.000 1.030 164 R CA 0.283 56.404 56.100 0.035 0.000 1.133 164 R CB -0.562 29.764 30.300 0.042 0.000 1.444 164 R HN 0.425 nan 8.270 nan 0.000 0.578 165 Q N 1.085 120.904 119.800 0.032 0.000 2.096 165 Q HA -0.159 4.182 4.340 0.003 0.000 0.204 165 Q C 1.273 177.290 176.000 0.028 0.000 0.982 165 Q CA 1.707 57.530 55.803 0.033 0.000 0.850 165 Q CB 0.218 28.981 28.738 0.042 0.000 0.901 165 Q HN 0.367 nan 8.270 nan 0.000 0.422 166 Q N 0.298 120.113 119.800 0.026 0.000 2.187 166 Q HA -0.105 4.237 4.340 0.003 0.000 0.199 166 Q C 1.755 177.759 176.000 0.008 0.000 0.957 166 Q CA 1.061 56.874 55.803 0.017 0.000 0.857 166 Q CB -0.165 28.583 28.738 0.017 0.000 0.929 166 Q HN 0.374 nan 8.270 nan 0.000 0.453 167 K N 0.791 121.199 120.400 0.012 0.000 2.097 167 K HA -0.229 4.093 4.320 0.003 0.000 0.206 167 K C 2.009 178.607 176.600 -0.004 0.000 1.049 167 K CA 1.403 57.694 56.287 0.007 0.000 0.933 167 K CB 0.196 32.709 32.500 0.021 0.000 0.717 167 K HN -0.039 nan 8.250 nan 0.000 0.442 168 Q N 0.613 120.418 119.800 0.009 0.000 2.119 168 Q HA -0.048 4.293 4.340 0.003 0.000 0.201 168 Q C 1.732 177.713 176.000 -0.032 0.000 0.972 168 Q CA 1.856 57.659 55.803 0.000 0.000 0.847 168 Q CB -0.345 28.409 28.738 0.026 0.000 0.903 168 Q HN 0.399 nan 8.270 nan 0.000 0.433 169 A N 0.513 123.321 122.820 -0.020 0.000 1.940 169 A HA -0.230 4.092 4.320 0.003 0.000 0.219 169 A C 1.978 179.538 177.584 -0.039 0.000 1.176 169 A CA 1.821 53.841 52.037 -0.028 0.000 0.631 169 A CB -0.434 18.555 19.000 -0.018 0.000 0.814 169 A HN 0.396 nan 8.150 nan 0.000 0.446 170 K N -0.605 119.772 120.400 -0.039 0.000 2.103 170 K HA 0.067 4.389 4.320 0.003 0.000 0.204 170 K C 1.870 178.422 176.600 -0.080 0.000 1.052 170 K CA 1.042 57.300 56.287 -0.047 0.000 0.945 170 K CB -0.326 32.153 32.500 -0.036 0.000 0.722 170 K HN 0.450 nan 8.250 nan 0.000 0.443 171 L N 0.702 121.856 121.223 -0.114 0.000 2.012 171 L HA -0.226 4.116 4.340 0.003 0.000 0.210 171 L C 2.446 179.190 176.870 -0.210 0.000 1.073 171 L CA 1.441 56.151 54.840 -0.216 0.000 0.748 171 L CB -0.813 41.041 42.059 -0.343 0.000 0.891 171 L HN 0.216 nan 8.230 nan 0.000 0.431 172 T N -1.028 113.430 114.554 -0.160 0.000 2.652 172 T HA -0.254 4.098 4.350 0.003 0.000 0.267 172 T C 1.777 176.427 174.700 -0.084 0.000 1.039 172 T CA 1.754 63.766 62.100 -0.148 0.000 1.153 172 T CB -0.211 68.583 68.868 -0.122 0.000 0.863 172 T HN 0.272 nan 8.240 nan 0.000 0.428 173 E N 1.524 121.693 120.200 -0.051 0.000 2.209 173 E HA -0.149 4.203 4.350 0.003 0.000 0.196 173 E C 1.639 178.214 176.600 -0.042 0.000 0.993 173 E CA 1.120 57.502 56.400 -0.029 0.000 0.819 173 E CB -0.399 29.285 29.700 -0.027 0.000 0.745 173 E HN 0.377 nan 8.360 nan 0.000 0.477 174 D N -1.132 119.228 120.400 -0.066 0.000 2.336 174 D HA 0.054 4.695 4.640 0.003 0.000 0.229 174 D C 0.468 176.730 176.300 -0.063 0.000 1.061 174 D CA 0.836 54.800 54.000 -0.061 0.000 0.875 174 D CB 0.189 40.940 40.800 -0.081 0.000 0.904 174 D HN 0.403 nan 8.370 nan 0.000 0.525 175 G N 0.888 109.639 108.800 -0.083 0.000 2.134 175 G HA2 -0.230 3.732 3.960 0.003 0.000 0.209 175 G HA3 -0.230 3.732 3.960 0.003 0.000 0.209 175 G C 0.283 175.120 174.900 -0.106 0.000 0.993 175 G CA -0.358 44.695 45.100 -0.078 0.000 0.669 175 G HN 0.321 nan 8.290 nan 0.000 0.519 176 L N 1.121 122.232 121.223 -0.186 0.000 2.502 176 L HA 0.355 4.696 4.340 0.003 0.000 0.247 176 L C -2.348 174.415 176.870 -0.178 0.000 1.180 176 L CA -1.949 52.767 54.840 -0.207 0.000 0.956 176 L CB 1.673 43.394 42.059 -0.562 0.000 1.282 176 L HN -0.081 nan 8.230 nan 0.000 0.470 177 P HA 0.289 nan 4.420 nan 0.000 0.276 177 P C -1.058 176.326 177.300 0.140 0.000 1.261 177 P CA -0.544 62.445 63.100 -0.185 0.000 0.800 177 P CB 1.159 32.505 31.700 -0.590 0.000 1.066 178 L N 0.414 121.641 121.223 0.005 0.000 2.381 178 L HA 0.763 5.104 4.340 0.003 0.000 0.274 178 L C -0.295 176.405 176.870 -0.284 0.000 0.988 178 L CA -0.239 54.600 54.840 -0.002 0.000 0.824 178 L CB 1.132 43.193 42.059 0.003 0.000 1.263 178 L HN 0.470 nan 8.230 nan 0.000 0.410 179 G N 3.771 112.273 108.800 -0.496 0.000 2.400 179 G HA2 0.628 4.589 3.960 0.003 0.000 0.333 179 G HA3 0.628 4.589 3.960 0.003 0.000 0.333 179 G C -1.611 172.995 174.900 -0.489 0.000 1.143 179 G CA -0.539 43.841 45.100 -1.200 0.000 0.914 179 G HN 0.491 nan 8.290 nan 0.000 0.480 180 V N 2.510 122.198 119.914 -0.377 0.000 2.444 180 V HA 0.334 4.455 4.120 0.003 0.000 0.294 180 V C -0.484 175.566 176.094 -0.074 0.000 1.022 180 V CA -1.216 60.982 62.300 -0.169 0.000 0.850 180 V CB 1.548 33.301 31.823 -0.117 0.000 0.992 180 V HN 0.748 nan 8.190 nan 0.000 0.426 181 N N 5.382 124.058 118.700 -0.039 0.000 2.426 181 N HA 0.480 5.222 4.740 0.003 0.000 0.275 181 N C -1.111 174.392 175.510 -0.012 0.000 1.019 181 N CA -0.329 52.736 53.050 0.024 0.000 0.941 181 N CB 1.409 39.924 38.487 0.046 0.000 1.123 181 N HN 0.608 nan 8.380 nan 0.000 0.486 182 L N 2.266 123.513 121.223 0.041 0.000 2.295 182 L HA 0.620 4.961 4.340 0.003 0.000 0.285 182 L C 1.133 178.007 176.870 0.007 0.000 1.035 182 L CA -0.786 54.063 54.840 0.016 0.000 0.806 182 L CB 1.732 43.877 42.059 0.143 0.000 1.214 182 L HN 0.527 nan 8.230 nan 0.000 0.426 183 G N 2.175 110.764 108.800 -0.352 0.000 3.175 183 G HA2 0.735 4.696 3.960 0.003 0.000 0.255 183 G HA3 0.735 4.696 3.960 0.003 0.000 0.255 183 G C -1.422 173.069 174.900 -0.683 0.000 1.352 183 G CA -0.558 44.142 45.100 -0.667 0.000 1.037 183 G HN 0.614 nan 8.290 nan 0.000 0.556 184 K N -1.055 119.051 120.400 -0.490 0.000 2.477 184 K HA 0.504 4.826 4.320 0.003 0.000 0.255 184 K C -0.840 175.716 176.600 -0.074 0.000 0.952 184 K CA -0.872 55.209 56.287 -0.344 0.000 0.826 184 K CB 1.898 34.194 32.500 -0.340 0.000 1.331 184 K HN 0.377 nan 8.250 nan 0.000 0.437 185 N N 1.057 119.714 118.700 -0.071 0.000 2.482 185 N HA 0.018 4.759 4.740 0.003 0.000 0.260 185 N C 0.491 176.044 175.510 0.072 0.000 1.236 185 N CA -0.327 52.730 53.050 0.012 0.000 0.938 185 N CB 1.019 39.497 38.487 -0.016 0.000 1.128 185 N HN 0.705 nan 8.380 nan 0.000 0.448 186 K N 0.188 120.647 120.400 0.097 0.000 2.032 186 K HA -0.149 4.172 4.320 0.003 0.000 0.209 186 K C 1.003 177.637 176.600 0.056 0.000 1.048 186 K CA 1.595 57.935 56.287 0.089 0.000 0.927 186 K CB -0.104 32.445 32.500 0.082 0.000 0.712 186 K HN 0.757 nan 8.250 nan 0.000 0.441 187 T N -1.331 113.247 114.554 0.040 0.000 3.206 187 T HA 0.119 4.470 4.350 0.003 0.000 0.253 187 T C 0.453 175.166 174.700 0.020 0.000 1.042 187 T CA -0.399 61.718 62.100 0.028 0.000 0.931 187 T CB 0.294 69.175 68.868 0.022 0.000 1.029 187 T HN 0.102 nan 8.240 nan 0.000 0.564 188 S N 0.226 115.937 115.700 0.018 0.000 2.572 188 S HA 0.253 4.725 4.470 0.003 0.000 0.279 188 S C 0.857 175.467 174.600 0.017 0.000 1.341 188 S CA -0.605 57.599 58.200 0.006 0.000 1.043 188 S CB 0.808 64.000 63.200 -0.014 0.000 0.887 188 S HN 0.224 nan 8.310 nan 0.000 0.516 189 V N 3.452 123.374 119.914 0.014 0.000 3.376 189 V HA 0.320 4.442 4.120 0.003 0.000 0.313 189 V C -0.065 176.044 176.094 0.025 0.000 1.393 189 V CA 0.212 62.525 62.300 0.020 0.000 1.125 189 V CB -0.158 31.675 31.823 0.016 0.000 1.037 189 V HN 0.882 nan 8.190 nan 0.000 0.440 190 D N -0.230 120.185 120.400 0.025 0.000 2.351 190 D HA 0.382 5.023 4.640 0.003 0.000 0.235 190 D C 0.786 177.111 176.300 0.042 0.000 1.331 190 D CA 0.413 54.434 54.000 0.035 0.000 0.959 190 D CB 1.399 42.215 40.800 0.025 0.000 1.432 190 D HN 0.039 nan 8.370 nan 0.000 0.544 191 A N 2.773 125.638 122.820 0.074 0.000 1.883 191 A HA -0.016 4.306 4.320 0.003 0.000 0.217 191 A C 2.189 179.882 177.584 0.182 0.000 1.186 191 A CA 2.137 54.243 52.037 0.114 0.000 0.624 191 A CB -0.546 18.579 19.000 0.208 0.000 0.822 191 A HN 0.621 nan 8.150 nan 0.000 0.444 192 A N -0.557 122.377 122.820 0.189 0.000 1.940 192 A HA -0.174 4.147 4.320 0.003 0.000 0.219 192 A C 1.976 179.650 177.584 0.149 0.000 1.176 192 A CA 2.238 54.403 52.037 0.213 0.000 0.631 192 A CB -0.461 18.612 19.000 0.121 0.000 0.814 192 A HN 0.552 nan 8.150 nan 0.000 0.446 193 E N 0.496 120.741 120.200 0.075 0.000 2.106 193 E HA -0.146 4.206 4.350 0.003 0.000 0.192 193 E C 1.311 177.909 176.600 -0.003 0.000 0.984 193 E CA 1.444 57.866 56.400 0.037 0.000 0.806 193 E CB -0.308 29.403 29.700 0.018 0.000 0.750 193 E HN 0.536 nan 8.360 nan 0.000 0.458 194 D N -0.621 119.743 120.400 -0.061 0.000 2.116 194 D HA -0.196 4.446 4.640 0.003 0.000 0.193 194 D C 1.687 177.857 176.300 -0.216 0.000 0.998 194 D CA 1.375 55.264 54.000 -0.185 0.000 0.836 194 D CB -0.469 40.131 40.800 -0.334 0.000 0.951 194 D HN 0.364 nan 8.370 nan 0.000 0.449 195 Y N 0.907 121.204 120.300 -0.004 0.000 2.200 195 Y HA -0.092 4.459 4.550 0.002 0.000 0.290 195 Y C 2.491 178.388 175.900 -0.005 0.000 1.137 195 Y CA 0.971 59.068 58.100 -0.007 0.000 1.163 195 Y CB -0.413 38.052 38.460 0.008 0.000 0.988 195 Y HN -0.071 nan 8.280 nan 0.000 0.518 196 A N 0.366 123.269 122.820 0.138 0.000 1.908 196 A HA -0.255 4.066 4.320 0.003 0.000 0.218 196 A C 2.011 179.618 177.584 0.038 0.000 1.181 196 A CA 2.011 54.097 52.037 0.081 0.000 0.627 196 A CB -0.678 18.358 19.000 0.060 0.000 0.818 196 A HN 0.528 nan 8.150 nan 0.000 0.445 197 E N -0.786 119.419 120.200 0.010 0.000 2.085 197 E HA -0.136 4.216 4.350 0.003 0.000 0.194 197 E C 2.156 178.744 176.600 -0.021 0.000 0.994 197 E CA 0.815 57.206 56.400 -0.015 0.000 0.801 197 E CB -0.408 29.270 29.700 -0.038 0.000 0.743 197 E HN 0.625 nan 8.360 nan 0.000 0.453 198 G N 0.827 109.612 108.800 -0.024 0.000 2.446 198 G HA2 -0.274 3.687 3.960 0.003 0.000 0.217 198 G HA3 -0.274 3.687 3.960 0.003 0.000 0.217 198 G C 1.731 176.636 174.900 0.007 0.000 1.168 198 G CA 0.988 46.077 45.100 -0.019 0.000 0.771 198 G HN 0.142 nan 8.290 nan 0.000 0.551 199 V N 0.630 120.566 119.914 0.037 0.000 2.295 199 V HA -0.195 3.926 4.120 0.003 0.000 0.246 199 V C 2.931 179.035 176.094 0.017 0.000 1.049 199 V CA 2.133 64.456 62.300 0.039 0.000 1.024 199 V CB -0.501 31.354 31.823 0.055 0.000 0.648 199 V HN 0.319 nan 8.190 nan 0.000 0.447 200 R N -0.631 119.873 120.500 0.008 0.000 2.096 200 R HA -0.107 4.235 4.340 0.003 0.000 0.235 200 R C 2.132 178.417 176.300 -0.025 0.000 1.127 200 R CA 1.517 57.613 56.100 -0.007 0.000 0.968 200 R CB -0.320 29.975 30.300 -0.008 0.000 0.861 200 R HN 0.437 nan 8.270 nan 0.000 0.440 201 V N 0.296 120.190 119.914 -0.032 0.000 2.575 201 V HA -0.046 4.075 4.120 0.003 0.000 0.242 201 V C 1.918 177.977 176.094 -0.058 0.000 1.045 201 V CA 1.141 63.407 62.300 -0.056 0.000 1.065 201 V CB -0.018 31.768 31.823 -0.062 0.000 0.717 201 V HN 0.230 nan 8.190 nan 0.000 0.467 202 L N 0.080 121.278 121.223 -0.042 0.000 2.556 202 L HA 0.269 4.610 4.340 0.003 0.000 0.226 202 L C 2.463 179.324 176.870 -0.015 0.000 1.089 202 L CA 0.839 55.656 54.840 -0.039 0.000 0.864 202 L CB -0.646 41.386 42.059 -0.046 0.000 1.067 202 L HN 0.430 nan 8.230 nan 0.000 0.477 203 G N 1.846 110.647 108.800 0.002 0.000 2.469 203 G HA2 -0.192 3.770 3.960 0.003 0.000 0.220 203 G HA3 -0.192 3.770 3.960 0.003 0.000 0.220 203 G C -0.911 174.020 174.900 0.051 0.000 1.136 203 G CA 0.661 45.777 45.100 0.028 0.000 0.759 203 G HN 0.304 nan 8.290 nan 0.000 0.562 204 P HA 0.098 nan 4.420 nan 0.000 0.233 204 P C 1.219 178.619 177.300 0.166 0.000 1.167 204 P CA 0.596 63.766 63.100 0.117 0.000 0.770 204 P CB 0.062 31.729 31.700 -0.056 0.000 0.837 205 L N -2.373 118.888 121.223 0.063 0.000 2.728 205 L HA 0.362 4.703 4.340 0.003 0.000 0.238 205 L C 0.805 177.679 176.870 0.006 0.000 1.143 205 L CA -0.338 54.529 54.840 0.044 0.000 0.937 205 L CB 0.104 42.162 42.059 -0.001 0.000 1.225 205 L HN -0.160 nan 8.230 nan 0.000 0.507 206 A N -1.163 121.656 122.820 -0.001 0.000 2.380 206 A HA 0.453 4.774 4.320 0.003 0.000 0.315 206 A C -0.034 177.521 177.584 -0.049 0.000 1.101 206 A CA -0.539 51.461 52.037 -0.062 0.000 0.771 206 A CB 1.068 20.020 19.000 -0.081 0.000 1.287 206 A HN 0.017 nan 8.150 nan 0.000 0.436 207 D N -0.506 119.820 120.400 -0.122 0.000 2.213 207 D HA 0.094 4.736 4.640 0.003 0.000 0.205 207 D C -0.121 176.239 176.300 0.099 0.000 0.961 207 D CA 2.049 55.982 54.000 -0.112 0.000 0.853 207 D CB 0.079 40.616 40.800 -0.439 0.000 0.967 207 D HN 0.638 nan 8.370 nan 0.000 0.496 208 Y N -1.346 118.969 120.300 0.025 0.000 2.562 208 Y HA 0.592 5.143 4.550 0.002 0.000 0.345 208 Y C -1.407 174.530 175.900 0.062 0.000 1.045 208 Y CA -1.313 56.827 58.100 0.066 0.000 1.028 208 Y CB 0.911 39.426 38.460 0.092 0.000 1.297 208 Y HN -0.349 nan 8.280 nan 0.000 0.463 209 L N 3.025 124.387 121.223 0.232 0.000 2.330 209 L HA 0.812 5.153 4.340 0.003 0.000 0.271 209 L C -0.990 176.034 176.870 0.257 0.000 1.013 209 L CA -1.522 53.407 54.840 0.149 0.000 0.816 209 L CB 2.108 44.230 42.059 0.105 0.000 1.287 209 L HN 0.605 nan 8.230 nan 0.000 0.435 210 V N 2.349 122.380 119.914 0.194 0.000 2.487 210 V HA 0.289 4.410 4.120 0.003 0.000 0.298 210 V C -0.165 176.002 176.094 0.122 0.000 1.028 210 V CA -0.708 61.704 62.300 0.188 0.000 0.860 210 V CB 2.017 33.969 31.823 0.215 0.000 0.991 210 V HN 0.386 nan 8.190 nan 0.000 0.427 211 V N 4.281 124.229 119.914 0.057 0.000 2.339 211 V HA 0.231 4.353 4.120 0.003 0.000 0.261 211 V C 0.483 176.563 176.094 -0.023 0.000 1.058 211 V CA -0.370 61.897 62.300 -0.055 0.000 0.897 211 V CB 0.792 32.486 31.823 -0.214 0.000 1.052 211 V HN 0.860 nan 8.190 nan 0.000 0.480 212 N N 4.540 123.308 118.700 0.114 0.000 2.482 212 N HA 0.080 4.821 4.740 0.003 0.000 0.242 212 N C -0.027 175.612 175.510 0.215 0.000 1.100 212 N CA 0.070 53.234 53.050 0.190 0.000 0.946 212 N CB 1.483 40.147 38.487 0.296 0.000 1.227 212 N HN 0.410 nan 8.380 nan 0.000 0.508 213 V N 2.907 122.879 119.914 0.096 0.000 3.043 213 V HA 0.221 4.343 4.120 0.003 0.000 0.357 213 V C 0.593 176.749 176.094 0.104 0.000 1.372 213 V CA 0.474 62.833 62.300 0.098 0.000 1.214 213 V CB -0.741 31.069 31.823 -0.021 0.000 1.224 213 V HN 0.712 nan 8.190 nan 0.000 0.507 214 S N -1.708 114.068 115.700 0.126 0.000 2.847 214 S HA 0.242 4.714 4.470 0.003 0.000 0.254 214 S C 0.692 175.331 174.600 0.065 0.000 1.039 214 S CA 0.281 58.530 58.200 0.082 0.000 1.113 214 S CB 0.238 63.480 63.200 0.070 0.000 1.092 214 S HN 0.472 nan 8.310 nan 0.000 0.620 215 S N 3.864 119.603 115.700 0.066 0.000 2.537 215 S HA 0.248 4.720 4.470 0.003 0.000 0.286 215 S C -1.538 173.015 174.600 -0.078 0.000 1.299 215 S CA -0.818 57.344 58.200 -0.064 0.000 1.067 215 S CB 0.738 63.708 63.200 -0.383 0.000 0.864 215 S HN 0.274 nan 8.310 nan 0.000 0.494 216 P HA 0.134 nan 4.420 nan 0.000 0.249 216 P C -0.087 177.169 177.300 -0.073 0.000 1.229 216 P CA 0.327 63.399 63.100 -0.046 0.000 0.788 216 P CB 0.028 31.716 31.700 -0.020 0.000 1.072 217 N N -0.730 117.886 118.700 -0.140 0.000 2.234 217 N HA 0.087 4.828 4.740 0.003 0.000 0.227 217 N C -0.274 175.127 175.510 -0.182 0.000 1.151 217 N CA 0.313 53.281 53.050 -0.136 0.000 0.865 217 N CB 0.655 39.070 38.487 -0.119 0.000 1.066 217 N HN -0.012 nan 8.380 nan 0.000 0.515 218 T N 0.503 114.938 114.554 -0.198 0.000 2.840 218 T HA 0.477 4.829 4.350 0.003 0.000 0.287 218 T C -0.154 174.524 174.700 -0.037 0.000 0.991 218 T CA -0.634 61.388 62.100 -0.130 0.000 0.964 218 T CB 2.096 70.850 68.868 -0.191 0.000 0.954 218 T HN 0.145 nan 8.240 nan 0.000 0.438 219 A N 2.005 124.822 122.820 -0.006 0.000 2.548 219 A HA 0.502 4.823 4.320 0.003 0.000 0.247 219 A C 1.636 179.237 177.584 0.028 0.000 1.067 219 A CA 0.713 52.756 52.037 0.010 0.000 0.757 219 A CB -0.842 18.168 19.000 0.016 0.000 0.996 219 A HN 1.710 nan 8.150 nan 0.000 0.504 220 G N 1.331 110.148 108.800 0.028 0.000 2.245 220 G HA2 -0.294 3.668 3.960 0.003 0.000 0.264 220 G HA3 -0.294 3.668 3.960 0.003 0.000 0.264 220 G C 0.917 175.852 174.900 0.059 0.000 0.985 220 G CA 0.840 45.964 45.100 0.041 0.000 0.625 220 G HN 1.422 nan 8.290 nan 0.000 0.536 221 L N 0.642 121.905 121.223 0.067 0.000 2.042 221 L HA 0.162 4.503 4.340 0.003 0.000 0.210 221 L C 2.746 179.670 176.870 0.090 0.000 1.076 221 L CA 2.836 57.742 54.840 0.111 0.000 0.749 221 L CB -0.389 41.743 42.059 0.121 0.000 0.893 221 L HN 0.382 nan 8.230 nan 0.000 0.432 222 R N -0.924 119.609 120.500 0.056 0.000 2.235 222 R HA -0.063 4.279 4.340 0.003 0.000 0.213 222 R C 2.316 178.639 176.300 0.038 0.000 1.059 222 R CA 1.012 57.139 56.100 0.044 0.000 0.997 222 R CB -0.359 29.958 30.300 0.028 0.000 0.884 222 R HN 0.624 nan 8.270 nan 0.000 0.462 223 S N 0.535 116.258 115.700 0.039 0.000 2.507 223 S HA -0.037 4.435 4.470 0.003 0.000 0.235 223 S C 1.794 176.415 174.600 0.035 0.000 0.988 223 S CA 0.602 58.822 58.200 0.033 0.000 0.944 223 S CB -0.212 63.007 63.200 0.032 0.000 0.762 223 S HN 0.265 nan 8.310 nan 0.000 0.526 224 L N 0.530 121.780 121.223 0.046 0.000 2.456 224 L HA -0.008 4.333 4.340 0.003 0.000 0.224 224 L C 2.690 179.566 176.870 0.009 0.000 1.148 224 L CA 0.849 55.709 54.840 0.035 0.000 0.825 224 L CB -0.519 41.570 42.059 0.049 0.000 0.937 224 L HN 0.418 nan 8.230 nan 0.000 0.450 225 Q N 0.060 119.868 119.800 0.014 0.000 2.378 225 Q HA 0.038 4.379 4.340 0.003 0.000 0.205 225 Q C 1.282 177.285 176.000 0.005 0.000 0.954 225 Q CA 0.230 56.037 55.803 0.005 0.000 0.901 225 Q CB -0.036 28.710 28.738 0.013 0.000 0.981 225 Q HN 0.509 nan 8.270 nan 0.000 0.483 226 G N 0.927 109.733 108.800 0.010 0.000 2.559 226 G HA2 -0.125 3.837 3.960 0.003 0.000 0.235 226 G HA3 -0.125 3.837 3.960 0.003 0.000 0.235 226 G C 0.353 175.256 174.900 0.005 0.000 1.266 226 G CA -0.278 44.828 45.100 0.009 0.000 0.847 226 G HN 0.146 nan 8.290 nan 0.000 0.583 227 K N 1.348 121.751 120.400 0.004 0.000 2.015 227 K HA -0.197 4.124 4.320 0.003 0.000 0.216 227 K C 2.717 179.318 176.600 0.002 0.000 1.052 227 K CA 2.033 58.321 56.287 0.001 0.000 0.937 227 K CB -0.230 32.271 32.500 0.002 0.000 0.719 227 K HN 0.515 nan 8.250 nan 0.000 0.446 228 A N 0.771 123.594 122.820 0.005 0.000 1.898 228 A HA -0.119 4.203 4.320 0.003 0.000 0.214 228 A C 1.853 179.442 177.584 0.008 0.000 1.183 228 A CA 1.360 53.400 52.037 0.006 0.000 0.622 228 A CB -0.398 18.607 19.000 0.008 0.000 0.824 228 A HN 0.443 nan 8.150 nan 0.000 0.444 229 E N -0.566 119.640 120.200 0.011 0.000 2.058 229 E HA -0.222 4.130 4.350 0.003 0.000 0.194 229 E C 1.946 178.548 176.600 0.005 0.000 0.997 229 E CA 1.353 57.762 56.400 0.015 0.000 0.801 229 E CB -0.297 29.416 29.700 0.022 0.000 0.746 229 E HN 0.467 nan 8.360 nan 0.000 0.450 230 L N 1.420 122.641 121.223 -0.004 0.000 2.017 230 L HA -0.186 4.155 4.340 0.003 0.000 0.208 230 L C 2.455 179.315 176.870 -0.017 0.000 1.073 230 L CA 1.761 56.590 54.840 -0.019 0.000 0.745 230 L CB -0.351 41.697 42.059 -0.019 0.000 0.894 230 L HN -0.047 nan 8.230 nan 0.000 0.432 231 R N -0.513 119.982 120.500 -0.008 0.000 2.081 231 R HA -0.213 4.128 4.340 0.003 0.000 0.235 231 R C 2.543 178.841 176.300 -0.003 0.000 1.131 231 R CA 1.683 57.779 56.100 -0.007 0.000 0.960 231 R CB -0.286 30.012 30.300 -0.003 0.000 0.856 231 R HN 0.443 nan 8.270 nan 0.000 0.436 232 R N 0.561 121.062 120.500 0.003 0.000 2.073 232 R HA -0.156 4.186 4.340 0.003 0.000 0.234 232 R C 2.361 178.668 176.300 0.012 0.000 1.134 232 R CA 1.691 57.797 56.100 0.010 0.000 0.952 232 R CB -0.596 29.714 30.300 0.016 0.000 0.850 232 R HN 0.305 nan 8.270 nan 0.000 0.433 233 L N 0.950 122.176 121.223 0.007 0.000 2.012 233 L HA -0.106 4.235 4.340 0.003 0.000 0.210 233 L C 2.036 178.897 176.870 -0.016 0.000 1.073 233 L CA 1.748 56.589 54.840 0.002 0.000 0.748 233 L CB -0.304 41.737 42.059 -0.030 0.000 0.891 233 L HN 0.302 nan 8.230 nan 0.000 0.431 234 L N -1.331 119.874 121.223 -0.030 0.000 2.179 234 L HA -0.103 4.238 4.340 0.003 0.000 0.208 234 L C 2.329 179.195 176.870 -0.007 0.000 1.096 234 L CA 1.128 55.950 54.840 -0.030 0.000 0.779 234 L CB -0.932 41.107 42.059 -0.033 0.000 0.922 234 L HN 0.268 nan 8.230 nan 0.000 0.443 235 T N -0.112 114.441 114.554 -0.001 0.000 2.684 235 T HA -0.272 4.079 4.350 0.003 0.000 0.267 235 T C 1.912 176.620 174.700 0.014 0.000 1.036 235 T CA 1.775 63.879 62.100 0.006 0.000 1.148 235 T CB -0.098 68.775 68.868 0.007 0.000 0.863 235 T HN 0.257 nan 8.240 nan 0.000 0.436 236 K N 0.683 121.095 120.400 0.019 0.000 2.026 236 K HA -0.089 4.233 4.320 0.003 0.000 0.208 236 K C 2.225 178.846 176.600 0.035 0.000 1.048 236 K CA 1.139 57.444 56.287 0.029 0.000 0.929 236 K CB -0.419 32.105 32.500 0.040 0.000 0.713 236 K HN 0.114 nan 8.250 nan 0.000 0.439 237 V N 1.802 121.736 119.914 0.035 0.000 2.252 237 V HA -0.287 3.835 4.120 0.003 0.000 0.249 237 V C 2.343 178.457 176.094 0.033 0.000 1.056 237 V CA 1.920 64.244 62.300 0.041 0.000 1.022 237 V CB -0.405 31.431 31.823 0.022 0.000 0.641 237 V HN 0.345 nan 8.190 nan 0.000 0.445 238 L N -0.513 120.724 121.223 0.023 0.000 2.093 238 L HA -0.221 4.121 4.340 0.003 0.000 0.208 238 L C 2.621 179.506 176.870 0.024 0.000 1.085 238 L CA 1.781 56.636 54.840 0.023 0.000 0.755 238 L CB -0.620 41.449 42.059 0.016 0.000 0.904 238 L HN 0.425 nan 8.230 nan 0.000 0.435 239 Q N 0.114 119.927 119.800 0.022 0.000 2.084 239 Q HA -0.230 4.112 4.340 0.003 0.000 0.202 239 Q C 2.060 178.074 176.000 0.024 0.000 0.978 239 Q CA 1.430 57.245 55.803 0.021 0.000 0.844 239 Q CB 0.154 28.903 28.738 0.019 0.000 0.898 239 Q HN 0.395 nan 8.270 nan 0.000 0.426 240 E N 0.438 120.655 120.200 0.028 0.000 2.077 240 E HA -0.189 4.163 4.350 0.003 0.000 0.193 240 E C 1.966 178.586 176.600 0.032 0.000 0.989 240 E CA 0.772 57.190 56.400 0.030 0.000 0.800 240 E CB -0.336 29.385 29.700 0.035 0.000 0.746 240 E HN 0.277 nan 8.360 nan 0.000 0.452 241 R N 1.322 121.844 120.500 0.037 0.000 2.081 241 R HA -0.130 4.212 4.340 0.003 0.000 0.235 241 R C 1.185 177.510 176.300 0.040 0.000 1.131 241 R CA 1.380 57.506 56.100 0.043 0.000 0.960 241 R CB -0.313 30.016 30.300 0.048 0.000 0.856 241 R HN 0.043 nan 8.270 nan 0.000 0.436 242 D N -0.550 119.870 120.400 0.033 0.000 2.264 242 D HA -0.051 4.590 4.640 0.003 0.000 0.208 242 D C 1.497 177.814 176.300 0.028 0.000 0.966 242 D CA 1.229 55.247 54.000 0.029 0.000 0.864 242 D CB -0.358 40.456 40.800 0.023 0.000 0.933 242 D HN 0.489 nan 8.370 nan 0.000 0.499 243 G N -0.065 108.751 108.800 0.027 0.000 2.679 243 G HA2 0.022 3.983 3.960 0.003 0.000 0.212 243 G HA3 0.022 3.983 3.960 0.003 0.000 0.212 243 G C 0.746 175.662 174.900 0.028 0.000 1.137 243 G CA -0.060 45.054 45.100 0.023 0.000 0.787 243 G HN 0.190 nan 8.290 nan 0.000 0.534 244 L N 0.244 121.489 121.223 0.038 0.000 2.418 244 L HA 0.378 4.719 4.340 0.003 0.000 0.265 244 L C 0.764 177.673 176.870 0.065 0.000 1.143 244 L CA -0.976 53.894 54.840 0.050 0.000 0.809 244 L CB 0.880 42.980 42.059 0.070 0.000 1.124 244 L HN 0.036 nan 8.230 nan 0.000 0.456 245 R N 1.036 121.588 120.500 0.087 0.000 2.679 245 R HA 0.017 4.359 4.340 0.003 0.000 0.268 245 R C 1.339 177.701 176.300 0.104 0.000 1.044 245 R CA -0.230 55.931 56.100 0.102 0.000 1.105 245 R CB 0.483 30.871 30.300 0.147 0.000 0.989 245 R HN 0.594 nan 8.270 nan 0.000 0.447 246 R N 1.278 121.813 120.500 0.059 0.000 2.091 246 R HA -0.151 4.190 4.340 0.003 0.000 0.238 246 R C 1.748 178.047 176.300 -0.002 0.000 1.136 246 R CA 1.910 58.027 56.100 0.028 0.000 0.959 246 R CB -0.959 29.348 30.300 0.011 0.000 0.856 246 R HN 0.572 nan 8.270 nan 0.000 0.437 247 V N -0.919 118.967 119.914 -0.046 0.000 3.305 247 V HA -0.046 4.076 4.120 0.003 0.000 0.269 247 V C 0.826 176.713 176.094 -0.345 0.000 1.157 247 V CA 1.240 63.429 62.300 -0.185 0.000 1.157 247 V CB -0.706 30.969 31.823 -0.246 0.000 0.772 247 V HN 0.319 nan 8.190 nan 0.000 0.498 248 H N 0.866 119.950 119.070 0.024 0.000 2.469 248 H HA 0.438 4.995 4.556 0.003 0.000 0.286 248 H C 0.269 175.615 175.328 0.029 0.000 1.106 248 H CA -0.236 55.826 56.048 0.023 0.000 1.055 248 H CB 0.395 30.164 29.762 0.011 0.000 1.618 248 H HN 0.447 nan 8.280 nan 0.000 0.559 249 R N 3.003 123.559 120.500 0.093 0.000 2.239 249 R HA 0.229 4.571 4.340 0.003 0.000 0.332 249 R C -2.669 173.686 176.300 0.091 0.000 0.988 249 R CA -1.495 54.657 56.100 0.086 0.000 0.859 249 R CB 1.020 31.358 30.300 0.063 0.000 1.148 249 R HN 0.068 nan 8.270 nan 0.000 0.482 250 P HA 0.184 nan 4.420 nan 0.000 0.281 250 P C -0.757 176.623 177.300 0.135 0.000 1.249 250 P CA -0.453 62.722 63.100 0.125 0.000 0.810 250 P CB 1.337 33.098 31.700 0.103 0.000 1.008 251 A N 1.961 124.889 122.820 0.180 0.000 2.466 251 A HA 0.304 4.625 4.320 0.003 0.000 0.238 251 A C -0.001 177.680 177.584 0.160 0.000 1.074 251 A CA -0.053 52.079 52.037 0.157 0.000 0.774 251 A CB -0.193 18.914 19.000 0.177 0.000 1.015 251 A HN 0.383 nan 8.150 nan 0.000 0.498 252 V N 2.919 122.897 119.914 0.107 0.000 2.448 252 V HA 0.458 4.580 4.120 0.003 0.000 0.295 252 V C -0.454 175.679 176.094 0.065 0.000 1.025 252 V CA -0.236 62.122 62.300 0.097 0.000 0.859 252 V CB 1.062 32.921 31.823 0.061 0.000 0.988 252 V HN 0.732 nan 8.190 nan 0.000 0.431 253 L N 4.834 126.105 121.223 0.080 0.000 2.303 253 L HA 0.720 5.061 4.340 0.003 0.000 0.266 253 L C -0.366 176.524 176.870 0.032 0.000 1.011 253 L CA -0.622 54.236 54.840 0.030 0.000 0.818 253 L CB 2.184 44.242 42.059 -0.003 0.000 1.326 253 L HN 0.349 nan 8.230 nan 0.000 0.435 254 V N 1.154 121.073 119.914 0.008 0.000 2.448 254 V HA 0.416 4.538 4.120 0.003 0.000 0.295 254 V C -0.234 175.871 176.094 0.019 0.000 1.025 254 V CA -0.875 61.424 62.300 -0.001 0.000 0.859 254 V CB 1.581 33.391 31.823 -0.022 0.000 0.988 254 V HN 0.626 nan 8.190 nan 0.000 0.431 255 K N 5.950 126.374 120.400 0.040 0.000 2.211 255 K HA 0.679 5.000 4.320 0.003 0.000 0.275 255 K C -0.535 176.095 176.600 0.051 0.000 1.024 255 K CA -0.479 55.843 56.287 0.059 0.000 0.887 255 K CB 1.016 33.574 32.500 0.097 0.000 1.084 255 K HN 0.784 nan 8.250 nan 0.000 0.463 256 I N 0.502 121.099 120.570 0.044 0.000 2.797 256 I HA 0.660 4.831 4.170 0.003 0.000 0.307 256 I C -0.245 175.898 176.117 0.042 0.000 1.033 256 I CA -1.228 60.094 61.300 0.038 0.000 1.071 256 I CB 1.971 39.987 38.000 0.026 0.000 1.255 256 I HN 0.619 nan 8.210 nan 0.000 0.445 257 A N 3.951 126.793 122.820 0.037 0.000 2.346 257 A HA 0.553 4.874 4.320 0.003 0.000 0.252 257 A C -1.870 175.733 177.584 0.030 0.000 1.089 257 A CA -1.259 50.799 52.037 0.035 0.000 0.797 257 A CB -0.455 18.562 19.000 0.028 0.000 1.047 257 A HN 0.760 nan 8.150 nan 0.000 0.494 258 P HA 0.102 nan 4.420 nan 0.000 0.261 258 P C -0.347 176.965 177.300 0.020 0.000 1.268 258 P CA 0.491 63.606 63.100 0.025 0.000 0.833 258 P CB 0.346 32.060 31.700 0.024 0.000 1.231 259 D N -0.023 120.388 120.400 0.018 0.000 2.463 259 D HA 0.185 4.826 4.640 0.003 0.000 0.224 259 D C 0.611 176.919 176.300 0.014 0.000 1.174 259 D CA 0.015 54.024 54.000 0.014 0.000 0.829 259 D CB 0.449 41.256 40.800 0.012 0.000 0.993 259 D HN 0.232 nan 8.370 nan 0.000 0.497 260 L N 0.880 122.113 121.223 0.016 0.000 2.399 260 L HA 0.233 4.574 4.340 0.003 0.000 0.266 260 L C 1.421 178.299 176.870 0.013 0.000 1.114 260 L CA -0.588 54.261 54.840 0.015 0.000 0.804 260 L CB 0.981 43.049 42.059 0.016 0.000 1.146 260 L HN -0.046 nan 8.230 nan 0.000 0.451 261 T N -1.776 112.784 114.554 0.012 0.000 2.766 261 T HA 0.060 4.411 4.350 0.003 0.000 0.295 261 T C 1.180 175.887 174.700 0.012 0.000 1.024 261 T CA -0.481 61.625 62.100 0.011 0.000 1.018 261 T CB 0.925 69.798 68.868 0.009 0.000 1.002 261 T HN 0.576 nan 8.240 nan 0.000 0.532 262 S N 0.279 115.986 115.700 0.011 0.000 2.382 262 S HA -0.160 4.312 4.470 0.003 0.000 0.228 262 S C 2.067 176.674 174.600 0.011 0.000 1.027 262 S CA 1.384 59.592 58.200 0.013 0.000 0.991 262 S CB -0.588 62.620 63.200 0.012 0.000 0.823 262 S HN 0.859 nan 8.310 nan 0.000 0.469 263 Q N 1.693 121.498 119.800 0.009 0.000 2.124 263 Q HA -0.147 4.195 4.340 0.003 0.000 0.202 263 Q C 1.276 177.281 176.000 0.007 0.000 0.977 263 Q CA 1.654 57.461 55.803 0.007 0.000 0.850 263 Q CB -0.348 28.394 28.738 0.007 0.000 0.901 263 Q HN 0.352 nan 8.270 nan 0.000 0.429 264 D N -0.048 120.357 120.400 0.008 0.000 2.117 264 D HA -0.127 4.514 4.640 0.003 0.000 0.197 264 D C 1.614 177.919 176.300 0.008 0.000 0.987 264 D CA 1.191 55.196 54.000 0.008 0.000 0.829 264 D CB -0.024 40.782 40.800 0.010 0.000 0.961 264 D HN 0.341 nan 8.370 nan 0.000 0.460 265 K N 0.671 121.077 120.400 0.011 0.000 2.026 265 K HA -0.108 4.213 4.320 0.003 0.000 0.208 265 K C 2.129 178.734 176.600 0.007 0.000 1.048 265 K CA 0.883 57.177 56.287 0.012 0.000 0.929 265 K CB -0.030 32.481 32.500 0.018 0.000 0.713 265 K HN 0.189 nan 8.250 nan 0.000 0.439 266 E N 0.874 121.079 120.200 0.007 0.000 2.070 266 E HA -0.215 4.137 4.350 0.003 0.000 0.197 266 E C 1.687 178.286 176.600 -0.001 0.000 1.004 266 E CA 1.501 57.903 56.400 0.003 0.000 0.805 266 E CB -0.054 29.648 29.700 0.003 0.000 0.744 266 E HN 0.267 nan 8.360 nan 0.000 0.451 267 D N 0.484 120.885 120.400 0.000 0.000 2.117 267 D HA -0.131 4.511 4.640 0.003 0.000 0.197 267 D C 1.995 178.293 176.300 -0.004 0.000 0.987 267 D CA 0.830 54.829 54.000 -0.001 0.000 0.829 267 D CB -0.242 40.559 40.800 0.001 0.000 0.961 267 D HN 0.176 nan 8.370 nan 0.000 0.460 268 I N 1.203 121.771 120.570 -0.003 0.000 2.163 268 I HA -0.281 3.890 4.170 0.003 0.000 0.243 268 I C 2.465 178.575 176.117 -0.011 0.000 1.085 268 I CA 1.180 62.476 61.300 -0.006 0.000 1.347 268 I CB -0.217 37.781 38.000 -0.002 0.000 1.044 268 I HN -0.070 nan 8.210 nan 0.000 0.408 269 A N -0.312 122.502 122.820 -0.011 0.000 1.908 269 A HA -0.264 4.058 4.320 0.003 0.000 0.218 269 A C 2.493 180.064 177.584 -0.022 0.000 1.181 269 A CA 2.328 54.353 52.037 -0.019 0.000 0.627 269 A CB -0.882 18.107 19.000 -0.019 0.000 0.818 269 A HN 0.430 nan 8.150 nan 0.000 0.445 270 S N -0.694 114.996 115.700 -0.016 0.000 2.355 270 S HA -0.119 4.352 4.470 0.003 0.000 0.222 270 S C 1.918 176.508 174.600 -0.016 0.000 1.031 270 S CA 1.621 59.812 58.200 -0.016 0.000 0.993 270 S CB -0.541 62.653 63.200 -0.011 0.000 0.859 270 S HN 0.291 nan 8.310 nan 0.000 0.453 271 V N 1.469 121.374 119.914 -0.014 0.000 2.343 271 V HA -0.114 4.007 4.120 0.003 0.000 0.247 271 V C 2.542 178.626 176.094 -0.017 0.000 1.051 271 V CA 1.798 64.090 62.300 -0.014 0.000 1.036 271 V CB -0.723 31.092 31.823 -0.012 0.000 0.654 271 V HN 0.437 nan 8.190 nan 0.000 0.451 272 V N -0.412 119.490 119.914 -0.020 0.000 2.407 272 V HA -0.258 3.863 4.120 0.003 0.000 0.248 272 V C 2.425 178.503 176.094 -0.025 0.000 1.055 272 V CA 2.025 64.311 62.300 -0.023 0.000 1.049 272 V CB -0.578 31.230 31.823 -0.026 0.000 0.662 272 V HN 0.550 nan 8.190 nan 0.000 0.455 273 K N -0.356 120.027 120.400 -0.028 0.000 2.062 273 K HA -0.167 4.154 4.320 0.003 0.000 0.205 273 K C 2.211 178.797 176.600 -0.023 0.000 1.051 273 K CA 1.336 57.605 56.287 -0.031 0.000 0.941 273 K CB -0.154 32.324 32.500 -0.036 0.000 0.719 273 K HN 0.513 nan 8.250 nan 0.000 0.440 274 E N 1.153 121.342 120.200 -0.019 0.000 2.118 274 E HA -0.184 4.168 4.350 0.003 0.000 0.195 274 E C 1.630 178.223 176.600 -0.012 0.000 0.992 274 E CA 1.005 57.397 56.400 -0.014 0.000 0.804 274 E CB 0.117 29.810 29.700 -0.011 0.000 0.741 274 E HN 0.244 nan 8.360 nan 0.000 0.458 275 L N -0.852 120.363 121.223 -0.012 0.000 2.529 275 L HA 0.221 4.563 4.340 0.003 0.000 0.223 275 L C 1.339 178.204 176.870 -0.008 0.000 1.113 275 L CA 0.351 55.186 54.840 -0.009 0.000 0.861 275 L CB 0.310 42.364 42.059 -0.008 0.000 1.012 275 L HN 0.385 nan 8.230 nan 0.000 0.461 276 G N 1.267 110.059 108.800 -0.013 0.000 2.198 276 G HA2 -0.250 3.711 3.960 0.003 0.000 0.257 276 G HA3 -0.250 3.711 3.960 0.003 0.000 0.257 276 G C 0.368 175.262 174.900 -0.010 0.000 1.042 276 G CA -0.379 44.713 45.100 -0.013 0.000 0.791 276 G HN 0.153 nan 8.290 nan 0.000 0.502 277 I N 0.806 121.369 120.570 -0.012 0.000 2.919 277 I HA -0.047 4.124 4.170 0.003 0.000 0.303 277 I C 1.320 177.430 176.117 -0.012 0.000 1.221 277 I CA 0.712 62.006 61.300 -0.009 0.000 1.444 277 I CB 0.367 38.358 38.000 -0.015 0.000 1.331 277 I HN 0.202 nan 8.210 nan 0.000 0.572 278 D N 4.340 124.738 120.400 -0.003 0.000 2.277 278 D HA 0.098 4.739 4.640 0.003 0.000 0.208 278 D C 0.940 177.222 176.300 -0.031 0.000 0.962 278 D CA 0.708 54.703 54.000 -0.008 0.000 0.865 278 D CB 0.692 41.501 40.800 0.016 0.000 0.939 278 D HN 0.762 nan 8.370 nan 0.000 0.510 279 G N -0.474 108.304 108.800 -0.036 0.000 2.441 279 G HA2 0.511 4.472 3.960 0.003 0.000 0.294 279 G HA3 0.511 4.472 3.960 0.003 0.000 0.294 279 G C -1.948 172.924 174.900 -0.046 0.000 1.393 279 G CA -0.780 44.284 45.100 -0.059 0.000 0.796 279 G HN 0.021 nan 8.290 nan 0.000 0.494 280 L N 0.069 121.263 121.223 -0.047 0.000 2.370 280 L HA 0.643 4.984 4.340 0.003 0.000 0.266 280 L C -0.484 176.372 176.870 -0.025 0.000 1.002 280 L CA -0.946 53.880 54.840 -0.023 0.000 0.818 280 L CB 2.418 44.471 42.059 -0.009 0.000 1.325 280 L HN 0.354 nan 8.230 nan 0.000 0.418 281 I N 2.747 123.319 120.570 0.003 0.000 2.378 281 I HA 0.479 4.650 4.170 0.003 0.000 0.291 281 I C -0.931 175.209 176.117 0.038 0.000 0.992 281 I CA -0.772 60.542 61.300 0.023 0.000 1.154 281 I CB 2.060 40.095 38.000 0.059 0.000 1.315 281 I HN 0.184 nan 8.210 nan 0.000 0.448 282 V N 4.901 124.838 119.914 0.039 0.000 2.509 282 V HA 0.428 4.549 4.120 0.003 0.000 0.289 282 V C -0.142 175.978 176.094 0.044 0.000 1.026 282 V CA -0.406 61.918 62.300 0.040 0.000 0.872 282 V CB 1.690 33.534 31.823 0.035 0.000 1.017 282 V HN 0.936 nan 8.190 nan 0.000 0.436 283 T N 0.272 114.855 114.554 0.048 0.000 2.812 283 T HA 0.529 4.880 4.350 0.003 0.000 0.294 283 T C -0.241 174.495 174.700 0.060 0.000 1.159 283 T CA -0.752 61.378 62.100 0.050 0.000 1.008 283 T CB 2.197 71.090 68.868 0.041 0.000 1.289 283 T HN 0.330 nan 8.240 nan 0.000 0.514 284 N N 0.615 119.352 118.700 0.062 0.000 2.262 284 N HA 0.245 4.987 4.740 0.003 0.000 0.260 284 N C 0.454 175.996 175.510 0.053 0.000 1.305 284 N CA 0.358 53.449 53.050 0.069 0.000 0.913 284 N CB 0.685 39.215 38.487 0.072 0.000 1.116 284 N HN 0.961 nan 8.380 nan 0.000 0.512 285 T N -2.517 112.067 114.554 0.050 0.000 2.788 285 T HA 0.186 4.538 4.350 0.003 0.000 0.287 285 T C 0.466 175.181 174.700 0.026 0.000 1.007 285 T CA -0.514 61.607 62.100 0.035 0.000 1.005 285 T CB 0.789 69.676 68.868 0.032 0.000 1.012 285 T HN 0.391 nan 8.240 nan 0.000 0.530 286 T N -0.030 114.535 114.554 0.019 0.000 2.859 286 T HA 0.399 4.750 4.350 0.003 0.000 0.281 286 T C 1.091 175.795 174.700 0.007 0.000 1.005 286 T CA -0.444 61.663 62.100 0.013 0.000 1.025 286 T CB 0.839 69.714 68.868 0.011 0.000 0.977 286 T HN 0.821 nan 8.240 nan 0.000 0.458 287 V N 2.475 122.391 119.914 0.004 0.000 3.623 287 V HA 0.278 4.399 4.120 0.003 0.000 0.271 287 V C 1.086 177.177 176.094 -0.005 0.000 1.248 287 V CA 0.323 62.622 62.300 -0.002 0.000 1.156 287 V CB -1.321 30.500 31.823 -0.004 0.000 0.870 287 V HN 0.824 nan 8.190 nan 0.000 0.453 288 S N 1.265 116.964 115.700 -0.002 0.000 2.624 288 S HA 0.539 5.011 4.470 0.003 0.000 0.263 288 S C 0.167 174.763 174.600 -0.008 0.000 1.287 288 S CA -0.668 57.529 58.200 -0.005 0.000 0.990 288 S CB 1.055 64.254 63.200 -0.001 0.000 0.950 288 S HN 0.486 nan 8.310 nan 0.000 0.561 289 R N 1.612 122.106 120.500 -0.011 0.000 2.513 289 R HA 0.400 4.741 4.340 0.003 0.000 0.283 289 R C -2.931 173.361 176.300 -0.013 0.000 1.535 289 R CA -1.643 54.448 56.100 -0.014 0.000 1.315 289 R CB 0.432 30.719 30.300 -0.021 0.000 1.163 289 R HN 0.567 nan 8.270 nan 0.000 0.573 290 P HA -0.041 nan 4.420 nan 0.000 0.266 290 P C -0.232 177.061 177.300 -0.012 0.000 1.186 290 P CA 0.157 63.252 63.100 -0.009 0.000 0.767 290 P CB 0.597 32.292 31.700 -0.008 0.000 0.820 291 A N 2.219 125.032 122.820 -0.011 0.000 2.540 291 A HA 0.427 4.748 4.320 0.003 0.000 0.239 291 A C 1.471 179.048 177.584 -0.013 0.000 1.061 291 A CA 0.782 52.811 52.037 -0.012 0.000 0.758 291 A CB -0.956 18.038 19.000 -0.010 0.000 0.991 291 A HN 0.902 nan 8.150 nan 0.000 0.502 292 G N 0.895 109.687 108.800 -0.014 0.000 2.218 292 G HA2 -0.170 3.792 3.960 0.003 0.000 0.216 292 G HA3 -0.170 3.792 3.960 0.003 0.000 0.216 292 G C 0.183 175.072 174.900 -0.018 0.000 0.994 292 G CA -0.064 45.027 45.100 -0.015 0.000 0.637 292 G HN 0.849 nan 8.290 nan 0.000 0.505 293 L N 0.913 122.124 121.223 -0.019 0.000 2.578 293 L HA 0.148 4.490 4.340 0.003 0.000 0.279 293 L C 1.596 178.453 176.870 -0.021 0.000 1.227 293 L CA 0.277 55.105 54.840 -0.021 0.000 0.900 293 L CB 0.580 42.627 42.059 -0.020 0.000 1.144 293 L HN 0.143 nan 8.230 nan 0.000 0.496 294 Q N 2.247 122.034 119.800 -0.022 0.000 2.316 294 Q HA 0.164 4.506 4.340 0.003 0.000 0.235 294 Q C 0.865 176.855 176.000 -0.018 0.000 0.863 294 Q CA 0.206 55.997 55.803 -0.020 0.000 0.939 294 Q CB 0.751 29.477 28.738 -0.020 0.000 1.108 294 Q HN 0.815 nan 8.270 nan 0.000 0.522 295 G N 0.521 109.311 108.800 -0.016 0.000 2.484 295 G HA2 0.226 4.187 3.960 0.003 0.000 0.235 295 G HA3 0.226 4.187 3.960 0.003 0.000 0.235 295 G C 0.945 175.836 174.900 -0.015 0.000 1.282 295 G CA 0.423 45.519 45.100 -0.007 0.000 0.857 295 G HN 0.219 nan 8.290 nan 0.000 0.571 296 A N 1.859 124.673 122.820 -0.011 0.000 2.019 296 A HA -0.000 4.321 4.320 0.003 0.000 0.219 296 A C 2.014 179.572 177.584 -0.044 0.000 1.164 296 A CA 0.845 52.869 52.037 -0.022 0.000 0.644 296 A CB -0.158 18.835 19.000 -0.012 0.000 0.805 296 A HN 0.584 nan 8.150 nan 0.000 0.449 297 L N -0.162 121.035 121.223 -0.042 0.000 2.653 297 L HA 0.067 4.409 4.340 0.003 0.000 0.231 297 L C 2.212 179.012 176.870 -0.117 0.000 1.153 297 L CA 0.211 54.990 54.840 -0.102 0.000 0.933 297 L CB -0.276 41.750 42.059 -0.054 0.000 1.175 297 L HN 0.541 nan 8.230 nan 0.000 0.473 298 R N -0.896 119.561 120.500 -0.072 0.000 2.200 298 R HA -0.077 4.264 4.340 0.003 0.000 0.234 298 R C 1.302 177.553 176.300 -0.083 0.000 1.127 298 R CA 1.351 57.414 56.100 -0.062 0.000 0.989 298 R CB -0.435 29.840 30.300 -0.041 0.000 0.869 298 R HN 0.093 nan 8.270 nan 0.000 0.459 299 S N 0.638 116.274 115.700 -0.106 0.000 2.597 299 S HA 0.100 4.571 4.470 0.003 0.000 0.224 299 S C -0.398 174.109 174.600 -0.155 0.000 0.955 299 S CA -0.349 57.788 58.200 -0.105 0.000 0.933 299 S CB 0.150 63.299 63.200 -0.085 0.000 0.788 299 S HN 0.270 nan 8.310 nan 0.000 0.488 300 E N 2.577 122.632 120.200 -0.242 0.000 2.452 300 E HA 0.039 4.391 4.350 0.003 0.000 0.261 300 E C 0.163 176.649 176.600 -0.190 0.000 0.987 300 E CA 0.408 56.596 56.400 -0.352 0.000 0.926 300 E CB 0.372 29.625 29.700 -0.745 0.000 0.934 300 E HN 0.076 nan 8.360 nan 0.000 0.452 301 T N 1.587 116.057 114.554 -0.140 0.000 2.930 301 T HA 0.453 4.804 4.350 0.003 0.000 0.306 301 T C 0.426 175.117 174.700 -0.015 0.000 1.045 301 T CA 0.664 62.728 62.100 -0.061 0.000 1.134 301 T CB 0.670 69.515 68.868 -0.039 0.000 0.961 301 T HN 0.665 nan 8.240 nan 0.000 0.545 302 G N 1.114 109.912 108.800 -0.003 0.000 2.357 302 G HA2 0.411 4.373 3.960 0.003 0.000 0.289 302 G HA3 0.411 4.373 3.960 0.003 0.000 0.289 302 G C -0.462 174.446 174.900 0.013 0.000 1.302 302 G CA -0.514 44.598 45.100 0.020 0.000 0.936 302 G HN 0.878 nan 8.290 nan 0.000 0.513 303 G N -0.920 107.892 108.800 0.020 0.000 2.356 303 G HA2 0.683 4.645 3.960 0.003 0.000 0.298 303 G HA3 0.683 4.645 3.960 0.003 0.000 0.298 303 G C -0.519 174.393 174.900 0.019 0.000 1.145 303 G CA -0.230 44.880 45.100 0.016 0.000 0.850 303 G HN 1.278 nan 8.290 nan 0.000 0.487 304 L N 2.867 124.098 121.223 0.013 0.000 2.289 304 L HA 0.699 5.040 4.340 0.003 0.000 0.285 304 L C 0.544 177.421 176.870 0.010 0.000 1.049 304 L CA -0.149 54.698 54.840 0.012 0.000 0.804 304 L CB 1.481 43.544 42.059 0.007 0.000 1.195 304 L HN 0.632 nan 8.230 nan 0.000 0.428 305 S N 2.915 118.617 115.700 0.004 0.000 2.745 305 S HA 1.039 5.510 4.470 0.003 0.000 0.306 305 S C 0.037 174.647 174.600 0.018 0.000 1.137 305 S CA -0.227 57.974 58.200 0.001 0.000 0.900 305 S CB 1.242 64.418 63.200 -0.039 0.000 1.176 305 S HN 1.744 nan 8.310 nan 0.000 0.520 306 G N 0.980 109.796 108.800 0.028 0.000 2.627 306 G HA2 -0.180 3.781 3.960 0.003 0.000 0.214 306 G HA3 -0.180 3.781 3.960 0.003 0.000 0.214 306 G C 0.282 175.200 174.900 0.028 0.000 1.331 306 G CA 0.134 45.263 45.100 0.049 0.000 0.891 306 G HN 0.924 nan 8.290 nan 0.000 0.539 307 K N 0.616 121.022 120.400 0.011 0.000 2.113 307 K HA -0.086 4.235 4.320 0.003 0.000 0.208 307 K C -0.201 176.399 176.600 0.001 0.000 1.047 307 K CA 2.157 58.447 56.287 0.006 0.000 0.928 307 K CB -0.768 31.724 32.500 -0.013 0.000 0.716 307 K HN 0.310 nan 8.250 nan 0.000 0.446 308 P HA -0.117 nan 4.420 nan 0.000 0.226 308 P C 0.915 178.217 177.300 0.003 0.000 1.153 308 P CA 0.698 63.795 63.100 -0.005 0.000 0.777 308 P CB 0.112 31.807 31.700 -0.008 0.000 0.794 309 L N -0.897 120.332 121.223 0.010 0.000 2.446 309 L HA 0.169 4.511 4.340 0.003 0.000 0.219 309 L C 2.305 179.185 176.870 0.017 0.000 1.116 309 L CA 1.055 55.904 54.840 0.015 0.000 0.844 309 L CB -0.695 41.376 42.059 0.020 0.000 0.970 309 L HN -0.263 nan 8.230 nan 0.000 0.457 310 R N -0.203 120.308 120.500 0.017 0.000 2.097 310 R HA -0.199 4.142 4.340 0.003 0.000 0.236 310 R C 1.511 177.819 176.300 0.014 0.000 1.135 310 R CA 2.365 58.477 56.100 0.020 0.000 0.934 310 R CB -0.259 30.053 30.300 0.020 0.000 0.846 310 R HN 0.354 nan 8.270 nan 0.000 0.431 311 D N 0.218 120.624 120.400 0.009 0.000 2.234 311 D HA -0.098 4.543 4.640 0.003 0.000 0.205 311 D C 1.735 178.039 176.300 0.008 0.000 0.962 311 D CA 0.433 54.436 54.000 0.006 0.000 0.855 311 D CB -0.129 40.672 40.800 0.001 0.000 0.951 311 D HN 0.155 nan 8.370 nan 0.000 0.500 312 L N 0.580 121.809 121.223 0.010 0.000 2.042 312 L HA -0.162 4.179 4.340 0.003 0.000 0.210 312 L C 2.056 178.937 176.870 0.017 0.000 1.076 312 L CA 1.621 56.469 54.840 0.012 0.000 0.749 312 L CB -0.590 41.477 42.059 0.012 0.000 0.893 312 L HN -0.137 nan 8.230 nan 0.000 0.432 313 S N -1.228 114.484 115.700 0.020 0.000 2.356 313 S HA -0.176 4.296 4.470 0.003 0.000 0.223 313 S C 1.786 176.400 174.600 0.024 0.000 1.032 313 S CA 1.664 59.879 58.200 0.025 0.000 1.005 313 S CB -0.498 62.719 63.200 0.029 0.000 0.867 313 S HN 0.609 nan 8.310 nan 0.000 0.449 314 T N 2.314 116.878 114.554 0.017 0.000 2.720 314 T HA -0.113 4.239 4.350 0.003 0.000 0.268 314 T C 1.917 176.626 174.700 0.016 0.000 1.037 314 T CA 1.077 63.184 62.100 0.011 0.000 1.144 314 T CB -0.257 68.611 68.868 0.001 0.000 0.864 314 T HN 0.307 nan 8.240 nan 0.000 0.444 315 Q N 0.553 120.362 119.800 0.015 0.000 2.119 315 Q HA -0.043 4.299 4.340 0.003 0.000 0.201 315 Q C 2.640 178.662 176.000 0.037 0.000 0.972 315 Q CA 1.291 57.105 55.803 0.019 0.000 0.847 315 Q CB -0.798 27.948 28.738 0.013 0.000 0.903 315 Q HN 0.527 nan 8.270 nan 0.000 0.433 316 T N 1.749 116.324 114.554 0.035 0.000 2.746 316 T HA -0.099 4.252 4.350 0.003 0.000 0.267 316 T C 2.061 176.797 174.700 0.059 0.000 1.039 316 T CA 0.975 63.101 62.100 0.043 0.000 1.142 316 T CB -0.230 68.659 68.868 0.035 0.000 0.866 316 T HN 0.182 nan 8.240 nan 0.000 0.444 317 I N 0.733 121.336 120.570 0.055 0.000 2.163 317 I HA -0.217 3.955 4.170 0.003 0.000 0.243 317 I C 2.836 179.029 176.117 0.126 0.000 1.085 317 I CA 1.402 62.745 61.300 0.072 0.000 1.347 317 I CB -0.365 37.660 38.000 0.040 0.000 1.044 317 I HN 0.128 nan 8.210 nan 0.000 0.408 318 R N 0.940 121.514 120.500 0.123 0.000 2.083 318 R HA -0.269 4.072 4.340 0.003 0.000 0.237 318 R C 2.280 178.746 176.300 0.276 0.000 1.137 318 R CA 2.236 58.467 56.100 0.218 0.000 0.951 318 R CB -0.259 30.088 30.300 0.078 0.000 0.851 318 R HN 0.391 nan 8.270 nan 0.000 0.434 319 E N -0.366 119.927 120.200 0.155 0.000 2.051 319 E HA -0.205 4.147 4.350 0.003 0.000 0.192 319 E C 1.925 178.596 176.600 0.118 0.000 0.991 319 E CA 1.487 57.965 56.400 0.129 0.000 0.799 319 E CB 0.069 29.813 29.700 0.074 0.000 0.748 319 E HN 0.250 nan 8.360 nan 0.000 0.449 320 M N -0.287 119.375 119.600 0.102 0.000 2.229 320 M HA -0.132 4.350 4.480 0.003 0.000 0.264 320 M C 2.091 178.427 176.300 0.059 0.000 1.063 320 M CA 1.252 56.590 55.300 0.064 0.000 1.114 320 M CB -1.116 31.515 32.600 0.052 0.000 1.387 320 M HN 0.256 nan 8.290 nan 0.000 0.420 321 Y N 1.180 121.457 120.300 -0.038 0.000 2.145 321 Y HA -0.156 4.396 4.550 0.003 0.000 0.286 321 Y C 2.415 178.215 175.900 -0.167 0.000 1.145 321 Y CA 2.076 60.095 58.100 -0.134 0.000 1.148 321 Y CB -0.373 37.953 38.460 -0.223 0.000 0.981 321 Y HN 0.198 nan 8.280 nan 0.000 0.507 322 A N 0.064 122.910 122.820 0.044 0.000 1.902 322 A HA -0.150 4.172 4.320 0.003 0.000 0.217 322 A C 2.235 179.792 177.584 -0.045 0.000 1.181 322 A CA 1.798 53.845 52.037 0.016 0.000 0.623 322 A CB -1.162 17.962 19.000 0.206 0.000 0.818 322 A HN 0.533 nan 8.150 nan 0.000 0.443 323 L N 0.009 121.222 121.223 -0.017 0.000 2.275 323 L HA -0.092 4.249 4.340 0.003 0.000 0.215 323 L C 2.153 178.978 176.870 -0.074 0.000 1.119 323 L CA 1.521 56.343 54.840 -0.030 0.000 0.790 323 L CB -0.354 41.699 42.059 -0.009 0.000 0.919 323 L HN 0.625 nan 8.230 nan 0.000 0.443 324 T N -5.178 109.300 114.554 -0.127 0.000 3.145 324 T HA 0.175 4.527 4.350 0.003 0.000 0.255 324 T C 0.585 175.145 174.700 -0.234 0.000 1.039 324 T CA -0.372 61.636 62.100 -0.154 0.000 0.928 324 T CB 0.406 69.186 68.868 -0.146 0.000 1.029 324 T HN 0.138 nan 8.240 nan 0.000 0.554 325 Q N 0.393 120.033 119.800 -0.267 0.000 2.481 325 Q HA -0.145 4.196 4.340 0.003 0.000 0.272 325 Q C 1.318 177.035 176.000 -0.471 0.000 1.157 325 Q CA 1.142 56.769 55.803 -0.294 0.000 0.935 325 Q CB -2.320 26.315 28.738 -0.171 0.000 1.338 325 Q HN 1.125 nan 8.270 nan 0.000 0.494 326 G N -1.025 107.229 108.800 -0.910 0.000 2.175 326 G HA2 -0.430 3.532 3.960 0.003 0.000 0.265 326 G HA3 -0.430 3.532 3.960 0.003 0.000 0.265 326 G C 0.722 175.332 174.900 -0.483 0.000 0.979 326 G CA 0.750 45.132 45.100 -1.197 0.000 0.663 326 G HN 0.475 nan 8.290 nan 0.000 0.533 327 R N -0.972 119.334 120.500 -0.323 0.000 2.334 327 R HA 0.361 4.702 4.340 0.003 0.000 0.216 327 R C 0.256 176.479 176.300 -0.128 0.000 0.905 327 R CA 0.322 56.318 56.100 -0.174 0.000 1.064 327 R CB 0.886 31.107 30.300 -0.133 0.000 1.046 327 R HN 0.302 nan 8.270 nan 0.000 0.508 328 V N 2.966 122.794 119.914 -0.143 0.000 2.378 328 V HA 0.268 4.390 4.120 0.003 0.000 0.288 328 V C -2.294 173.763 176.094 -0.061 0.000 1.016 328 V CA -2.389 59.858 62.300 -0.088 0.000 0.840 328 V CB 1.774 33.548 31.823 -0.081 0.000 0.994 328 V HN -0.047 nan 8.190 nan 0.000 0.431 329 P HA 0.214 nan 4.420 nan 0.000 0.264 329 P C -0.638 176.625 177.300 -0.061 0.000 1.183 329 P CA 0.390 63.453 63.100 -0.061 0.000 0.763 329 P CB 0.502 32.141 31.700 -0.102 0.000 0.807 330 I N 3.411 123.957 120.570 -0.040 0.000 2.509 330 I HA 0.375 4.546 4.170 0.003 0.000 0.293 330 I C 0.034 176.105 176.117 -0.077 0.000 1.020 330 I CA -0.746 60.532 61.300 -0.036 0.000 1.088 330 I CB 1.649 39.667 38.000 0.031 0.000 1.267 330 I HN 0.114 nan 8.210 nan 0.000 0.430 331 I N 4.656 125.182 120.570 -0.073 0.000 2.321 331 I HA 0.384 4.556 4.170 0.003 0.000 0.291 331 I C 0.564 176.690 176.117 0.016 0.000 0.998 331 I CA -0.364 60.909 61.300 -0.044 0.000 1.227 331 I CB 1.498 39.481 38.000 -0.028 0.000 1.368 331 I HN 0.617 nan 8.210 nan 0.000 0.466 332 G N 5.908 114.724 108.800 0.026 0.000 2.332 332 G HA2 0.631 4.592 3.960 0.003 0.000 0.310 332 G HA3 0.631 4.592 3.960 0.003 0.000 0.310 332 G C -0.751 174.180 174.900 0.052 0.000 1.123 332 G CA -0.267 44.851 45.100 0.030 0.000 0.873 332 G HN 0.433 nan 8.290 nan 0.000 0.460 333 V N -0.042 119.903 119.914 0.052 0.000 2.891 333 V HA 0.946 5.067 4.120 0.003 0.000 0.304 333 V C 0.104 176.230 176.094 0.054 0.000 1.171 333 V CA -0.369 61.967 62.300 0.060 0.000 0.943 333 V CB 1.357 33.222 31.823 0.071 0.000 1.037 333 V HN 1.850 nan 8.190 nan 0.000 0.427 334 G N 1.136 109.969 108.800 0.055 0.000 2.362 334 G HA2 0.556 4.517 3.960 0.003 0.000 0.189 334 G HA3 0.556 4.517 3.960 0.003 0.000 0.189 334 G C 0.465 175.393 174.900 0.046 0.000 1.374 334 G CA 0.109 45.238 45.100 0.048 0.000 1.140 334 G HN 2.365 nan 8.290 nan 0.000 0.611 335 G N -0.544 108.288 108.800 0.053 0.000 2.176 335 G HA2 0.021 3.982 3.960 0.003 0.000 0.252 335 G HA3 0.021 3.982 3.960 0.003 0.000 0.252 335 G C 0.467 175.408 174.900 0.067 0.000 1.024 335 G CA 0.484 45.618 45.100 0.057 0.000 0.755 335 G HN 1.740 nan 8.290 nan 0.000 0.507 336 V N 1.112 121.071 119.914 0.076 0.000 2.432 336 V HA 0.588 4.709 4.120 0.003 0.000 0.271 336 V C 1.201 177.359 176.094 0.106 0.000 1.046 336 V CA 0.933 63.277 62.300 0.074 0.000 0.945 336 V CB 1.494 33.357 31.823 0.067 0.000 0.992 336 V HN 1.029 nan 8.190 nan 0.000 0.471 337 S N 2.110 117.871 115.700 0.102 0.000 2.817 337 S HA 0.301 4.772 4.470 0.003 0.000 0.262 337 S C 0.220 174.857 174.600 0.061 0.000 1.051 337 S CA 0.294 58.585 58.200 0.151 0.000 1.185 337 S CB 0.424 63.784 63.200 0.266 0.000 1.152 337 S HN 0.984 nan 8.310 nan 0.000 0.653 338 S N -1.135 114.577 115.700 0.019 0.000 2.643 338 S HA 0.707 5.178 4.470 0.003 0.000 0.270 338 S C 1.070 175.655 174.600 -0.026 0.000 1.166 338 S CA -0.217 57.967 58.200 -0.027 0.000 0.815 338 S CB 0.504 63.679 63.200 -0.042 0.000 1.139 338 S HN 0.382 nan 8.310 nan 0.000 0.472 339 G N 0.249 109.025 108.800 -0.041 0.000 2.418 339 G HA2 -0.174 3.787 3.960 0.003 0.000 0.217 339 G HA3 -0.174 3.787 3.960 0.003 0.000 0.217 339 G C 1.159 176.049 174.900 -0.017 0.000 1.158 339 G CA 1.153 46.233 45.100 -0.033 0.000 0.771 339 G HN 0.860 nan 8.290 nan 0.000 0.545 340 Q N 0.222 120.013 119.800 -0.015 0.000 2.084 340 Q HA -0.140 4.201 4.340 0.003 0.000 0.202 340 Q C 1.922 177.918 176.000 -0.007 0.000 0.978 340 Q CA 1.704 57.502 55.803 -0.007 0.000 0.844 340 Q CB -0.141 28.592 28.738 -0.009 0.000 0.898 340 Q HN 0.348 nan 8.270 nan 0.000 0.426 341 D N 0.477 120.875 120.400 -0.004 0.000 2.104 341 D HA -0.173 4.469 4.640 0.003 0.000 0.194 341 D C 1.766 178.066 176.300 0.001 0.000 0.994 341 D CA 1.513 55.515 54.000 0.004 0.000 0.830 341 D CB -0.358 40.453 40.800 0.019 0.000 0.959 341 D HN 0.440 nan 8.370 nan 0.000 0.452 342 A N 0.735 123.554 122.820 -0.001 0.000 1.877 342 A HA -0.138 4.184 4.320 0.003 0.000 0.216 342 A C 2.156 179.725 177.584 -0.024 0.000 1.186 342 A CA 1.039 53.073 52.037 -0.004 0.000 0.620 342 A CB -0.718 18.280 19.000 -0.002 0.000 0.822 342 A HN 0.238 nan 8.150 nan 0.000 0.443 343 L N 0.084 121.290 121.223 -0.029 0.000 2.141 343 L HA -0.082 4.259 4.340 0.003 0.000 0.209 343 L C 2.081 178.918 176.870 -0.055 0.000 1.094 343 L CA 2.023 56.832 54.840 -0.051 0.000 0.763 343 L CB -0.610 41.433 42.059 -0.027 0.000 0.908 343 L HN 0.508 nan 8.230 nan 0.000 0.437 344 E N -0.571 119.610 120.200 -0.031 0.000 2.077 344 E HA -0.244 4.108 4.350 0.003 0.000 0.193 344 E C 2.098 178.670 176.600 -0.046 0.000 0.989 344 E CA 1.332 57.713 56.400 -0.032 0.000 0.800 344 E CB -0.030 29.660 29.700 -0.018 0.000 0.746 344 E HN 0.502 nan 8.360 nan 0.000 0.452 345 K N 0.405 120.782 120.400 -0.039 0.000 2.062 345 K HA -0.076 4.245 4.320 0.003 0.000 0.205 345 K C 2.164 178.716 176.600 -0.078 0.000 1.051 345 K CA 0.806 57.068 56.287 -0.041 0.000 0.941 345 K CB -0.053 32.436 32.500 -0.018 0.000 0.719 345 K HN 0.079 nan 8.250 nan 0.000 0.440 346 I N 0.986 121.501 120.570 -0.092 0.000 2.163 346 I HA -0.313 3.858 4.170 0.003 0.000 0.243 346 I C 2.277 178.277 176.117 -0.195 0.000 1.085 346 I CA 1.401 62.615 61.300 -0.144 0.000 1.347 346 I CB -0.199 37.711 38.000 -0.151 0.000 1.044 346 I HN 0.117 nan 8.210 nan 0.000 0.408 347 R N 0.565 120.960 120.500 -0.174 0.000 2.152 347 R HA -0.105 4.236 4.340 0.003 0.000 0.232 347 R C 2.213 178.432 176.300 -0.135 0.000 1.117 347 R CA 1.262 57.266 56.100 -0.160 0.000 0.981 347 R CB -0.375 29.871 30.300 -0.090 0.000 0.870 347 R HN 0.381 nan 8.270 nan 0.000 0.451 348 A N -0.305 122.442 122.820 -0.122 0.000 2.167 348 A HA 0.155 4.477 4.320 0.003 0.000 0.214 348 A C 1.467 178.962 177.584 -0.148 0.000 1.151 348 A CA 1.203 53.199 52.037 -0.069 0.000 0.735 348 A CB 0.220 19.199 19.000 -0.035 0.000 0.802 348 A HN 0.461 nan 8.150 nan 0.000 0.467 349 G N -2.878 105.685 108.800 -0.396 0.000 2.559 349 G HA2 0.301 4.263 3.960 0.003 0.000 0.202 349 G HA3 0.301 4.263 3.960 0.003 0.000 0.202 349 G C 0.213 174.950 174.900 -0.272 0.000 0.992 349 G CA 0.011 44.602 45.100 -0.848 0.000 0.764 349 G HN 1.206 nan 8.290 nan 0.000 0.525 350 A N 0.676 123.398 122.820 -0.164 0.000 2.366 350 A HA 0.744 5.065 4.320 0.003 0.000 0.272 350 A C 1.364 178.884 177.584 -0.107 0.000 1.135 350 A CA 0.890 52.874 52.037 -0.088 0.000 0.804 350 A CB 0.803 19.769 19.000 -0.056 0.000 1.064 350 A HN 0.661 nan 8.150 nan 0.000 0.499 351 S N 1.212 116.846 115.700 -0.109 0.000 2.470 351 S HA 0.220 4.692 4.470 0.003 0.000 0.225 351 S C 0.377 174.860 174.600 -0.194 0.000 1.006 351 S CA 0.647 58.758 58.200 -0.148 0.000 0.934 351 S CB -0.385 62.715 63.200 -0.168 0.000 0.778 351 S HN 0.592 nan 8.310 nan 0.000 0.517 352 L N 0.548 121.666 121.223 -0.174 0.000 2.540 352 L HA 0.634 4.975 4.340 0.003 0.000 0.256 352 L C -1.008 175.887 176.870 0.042 0.000 1.001 352 L CA -1.025 53.741 54.840 -0.124 0.000 0.843 352 L CB 2.200 44.020 42.059 -0.398 0.000 1.436 352 L HN -0.043 nan 8.230 nan 0.000 0.410 353 V N -1.155 118.861 119.914 0.171 0.000 3.102 353 V HA 0.721 4.843 4.120 0.003 0.000 0.312 353 V C -1.073 175.128 176.094 0.178 0.000 1.135 353 V CA -0.513 61.873 62.300 0.144 0.000 1.022 353 V CB 2.093 33.963 31.823 0.079 0.000 1.056 353 V HN 0.886 nan 8.190 nan 0.000 0.436 354 Q N 1.223 121.078 119.800 0.092 0.000 2.528 354 Q HA 0.866 5.208 4.340 0.003 0.000 0.289 354 Q C -1.558 174.463 176.000 0.035 0.000 1.091 354 Q CA -0.903 54.895 55.803 -0.009 0.000 0.797 354 Q CB 2.748 31.461 28.738 -0.041 0.000 1.466 354 Q HN 0.895 nan 8.270 nan 0.000 0.436 355 L N -2.703 118.534 121.223 0.023 0.000 2.469 355 L HA 0.556 4.898 4.340 0.003 0.000 0.256 355 L C -0.923 176.006 176.870 0.099 0.000 1.006 355 L CA -0.526 54.370 54.840 0.093 0.000 0.832 355 L CB 1.276 43.421 42.059 0.143 0.000 1.421 355 L HN 0.865 nan 8.230 nan 0.000 0.410 356 Y N -0.318 119.963 120.300 -0.032 0.000 3.199 356 Y HA 0.013 4.564 4.550 0.002 0.000 0.211 356 Y C 1.628 177.502 175.900 -0.045 0.000 0.959 356 Y CA 0.491 58.549 58.100 -0.069 0.000 1.528 356 Y CB 0.878 39.305 38.460 -0.056 0.000 1.487 356 Y HN 0.680 nan 8.280 nan 0.000 0.403 357 T N 1.900 116.442 114.554 -0.020 0.000 2.737 357 T HA -0.235 4.117 4.350 0.003 0.000 0.269 357 T C 1.813 176.518 174.700 0.008 0.000 1.040 357 T CA 1.531 63.542 62.100 -0.148 0.000 1.142 357 T CB -0.613 68.215 68.868 -0.066 0.000 0.861 357 T HN 0.514 nan 8.240 nan 0.000 0.456 358 A N 1.180 124.072 122.820 0.120 0.000 1.948 358 A HA -0.074 4.247 4.320 0.003 0.000 0.220 358 A C 2.210 179.844 177.584 0.083 0.000 1.177 358 A CA 1.398 53.542 52.037 0.177 0.000 0.636 358 A CB -0.841 18.329 19.000 0.283 0.000 0.815 358 A HN 0.435 nan 8.150 nan 0.000 0.449 359 L N 0.441 121.715 121.223 0.086 0.000 2.191 359 L HA -0.123 4.219 4.340 0.003 0.000 0.212 359 L C 2.659 179.488 176.870 -0.068 0.000 1.103 359 L CA 2.553 57.418 54.840 0.041 0.000 0.769 359 L CB -0.612 41.467 42.059 0.032 0.000 0.908 359 L HN 0.602 nan 8.230 nan 0.000 0.438 360 T N -4.702 109.732 114.554 -0.200 0.000 3.055 360 T HA -0.049 4.303 4.350 0.003 0.000 0.265 360 T C 1.507 175.806 174.700 -0.669 0.000 1.111 360 T CA 0.857 62.715 62.100 -0.403 0.000 1.118 360 T CB -0.522 68.004 68.868 -0.570 0.000 0.909 360 T HN 0.294 nan 8.240 nan 0.000 0.501 361 F N -0.997 118.663 119.950 -0.482 0.000 2.500 361 F HA 0.403 4.931 4.527 0.002 0.000 0.285 361 F C 1.623 176.985 175.800 -0.729 0.000 1.088 361 F CA -0.364 57.119 58.000 -0.861 0.000 1.432 361 F CB 0.200 38.242 39.000 -1.595 0.000 1.131 361 F HN 0.163 nan 8.300 nan 0.000 0.582 362 W N 0.073 121.470 121.300 0.162 0.000 2.993 362 W HA 0.470 5.134 4.660 0.006 0.000 0.290 362 W C 1.195 177.760 176.519 0.077 0.000 1.203 362 W CA 0.303 57.712 57.345 0.106 0.000 1.582 362 W CB 0.002 29.502 29.460 0.067 0.000 1.033 362 W HN 0.096 nan 8.180 nan 0.000 0.594 363 G N 1.152 110.064 108.800 0.187 0.000 2.782 363 G HA2 -0.281 3.681 3.960 0.003 0.000 0.228 363 G HA3 -0.281 3.681 3.960 0.003 0.000 0.228 363 G C -1.724 173.157 174.900 -0.031 0.000 1.372 363 G CA -0.461 44.706 45.100 0.112 0.000 0.862 363 G HN -0.089 nan 8.290 nan 0.000 0.547 364 P HA -0.061 nan 4.420 nan 0.000 0.217 364 P C -1.181 175.964 177.300 -0.258 0.000 1.151 364 P CA 2.455 65.437 63.100 -0.197 0.000 0.849 364 P CB -0.459 31.142 31.700 -0.164 0.000 0.787 365 P HA -0.086 nan 4.420 nan 0.000 0.225 365 P C 1.605 178.817 177.300 -0.147 0.000 1.148 365 P CA 0.717 63.668 63.100 -0.249 0.000 0.779 365 P CB -0.360 31.192 31.700 -0.247 0.000 0.780 366 V N -0.562 119.305 119.914 -0.078 0.000 2.720 366 V HA -0.182 3.939 4.120 0.003 0.000 0.256 366 V C 2.018 178.039 176.094 -0.121 0.000 1.082 366 V CA 1.574 63.857 62.300 -0.028 0.000 1.101 366 V CB -0.684 31.227 31.823 0.145 0.000 0.693 366 V HN -0.059 nan 8.190 nan 0.000 0.479 367 V N 0.635 120.414 119.914 -0.226 0.000 2.270 367 V HA -0.123 3.998 4.120 0.003 0.000 0.245 367 V C 2.712 178.602 176.094 -0.341 0.000 1.043 367 V CA 2.174 64.256 62.300 -0.364 0.000 1.014 367 V CB -1.494 29.917 31.823 -0.687 0.000 0.645 367 V HN 0.598 nan 8.190 nan 0.000 0.447 368 G N -0.596 108.021 108.800 -0.305 0.000 2.422 368 G HA2 -0.270 3.691 3.960 0.003 0.000 0.218 368 G HA3 -0.270 3.691 3.960 0.003 0.000 0.218 368 G C 1.638 176.308 174.900 -0.382 0.000 1.140 368 G CA 0.961 45.838 45.100 -0.371 0.000 0.775 368 G HN 0.486 nan 8.290 nan 0.000 0.545 369 K N 0.208 120.471 120.400 -0.228 0.000 2.026 369 K HA -0.060 4.262 4.320 0.003 0.000 0.208 369 K C 2.535 179.021 176.600 -0.191 0.000 1.048 369 K CA 1.408 57.591 56.287 -0.173 0.000 0.929 369 K CB -0.299 32.123 32.500 -0.130 0.000 0.713 369 K HN 0.177 nan 8.250 nan 0.000 0.439 370 V N 1.951 121.755 119.914 -0.184 0.000 2.295 370 V HA -0.251 3.870 4.120 0.003 0.000 0.246 370 V C 2.231 178.203 176.094 -0.204 0.000 1.049 370 V CA 1.918 64.131 62.300 -0.144 0.000 1.024 370 V CB -0.395 31.374 31.823 -0.090 0.000 0.648 370 V HN 0.369 nan 8.190 nan 0.000 0.447 371 K N -0.187 119.994 120.400 -0.365 0.000 2.057 371 K HA -0.191 4.131 4.320 0.003 0.000 0.206 371 K C 2.384 178.721 176.600 -0.437 0.000 1.050 371 K CA 1.519 57.521 56.287 -0.474 0.000 0.935 371 K CB -0.279 31.683 32.500 -0.897 0.000 0.715 371 K HN 0.327 nan 8.250 nan 0.000 0.439 372 R N 1.825 122.000 120.500 -0.541 0.000 2.073 372 R HA -0.174 4.167 4.340 0.003 0.000 0.234 372 R C 1.814 178.107 176.300 -0.013 0.000 1.134 372 R CA 1.770 57.825 56.100 -0.074 0.000 0.952 372 R CB -0.011 30.297 30.300 0.014 0.000 0.850 372 R HN 0.227 nan 8.270 nan 0.000 0.433 373 E N 0.273 120.434 120.200 -0.065 0.000 2.106 373 E HA -0.197 4.154 4.350 0.003 0.000 0.192 373 E C 1.935 178.528 176.600 -0.012 0.000 0.984 373 E CA 1.064 57.447 56.400 -0.030 0.000 0.806 373 E CB -0.091 29.579 29.700 -0.050 0.000 0.750 373 E HN 0.217 nan 8.360 nan 0.000 0.458 374 L N 1.605 122.810 121.223 -0.030 0.000 2.027 374 L HA -0.181 4.160 4.340 0.003 0.000 0.206 374 L C 2.230 179.121 176.870 0.036 0.000 1.074 374 L CA 1.954 56.792 54.840 -0.004 0.000 0.745 374 L CB -0.475 41.571 42.059 -0.021 0.000 0.898 374 L HN 0.064 nan 8.230 nan 0.000 0.433 375 E N -0.423 119.812 120.200 0.059 0.000 2.070 375 E HA -0.284 4.067 4.350 0.003 0.000 0.197 375 E C 2.064 178.717 176.600 0.089 0.000 1.004 375 E CA 1.443 57.904 56.400 0.102 0.000 0.805 375 E CB -0.238 29.568 29.700 0.177 0.000 0.744 375 E HN 0.621 nan 8.360 nan 0.000 0.451 376 A N 0.885 123.750 122.820 0.075 0.000 1.908 376 A HA -0.167 4.154 4.320 0.003 0.000 0.218 376 A C 2.221 179.841 177.584 0.060 0.000 1.181 376 A CA 1.356 53.429 52.037 0.061 0.000 0.627 376 A CB -0.642 18.385 19.000 0.044 0.000 0.818 376 A HN 0.333 nan 8.150 nan 0.000 0.445 377 L N -0.881 120.378 121.223 0.060 0.000 2.109 377 L HA -0.114 4.227 4.340 0.003 0.000 0.207 377 L C 2.509 179.457 176.870 0.130 0.000 1.086 377 L CA 0.721 55.605 54.840 0.074 0.000 0.760 377 L CB -0.434 41.662 42.059 0.061 0.000 0.910 377 L HN 0.359 nan 8.230 nan 0.000 0.437 378 L N -0.342 120.968 121.223 0.146 0.000 2.046 378 L HA -0.240 4.101 4.340 0.003 0.000 0.208 378 L C 2.622 179.617 176.870 0.207 0.000 1.077 378 L CA 1.473 56.466 54.840 0.254 0.000 0.747 378 L CB -0.431 41.734 42.059 0.177 0.000 0.896 378 L HN 0.202 nan 8.230 nan 0.000 0.432 379 K N -0.110 120.362 120.400 0.119 0.000 2.025 379 K HA -0.240 4.081 4.320 0.003 0.000 0.207 379 K C 2.033 178.654 176.600 0.036 0.000 1.049 379 K CA 1.644 57.973 56.287 0.070 0.000 0.933 379 K CB -0.162 32.371 32.500 0.055 0.000 0.714 379 K HN 0.305 nan 8.250 nan 0.000 0.438 380 E N 1.329 121.553 120.200 0.041 0.000 2.153 380 E HA -0.224 4.128 4.350 0.003 0.000 0.194 380 E C 1.435 178.026 176.600 -0.015 0.000 0.988 380 E CA 1.206 57.614 56.400 0.014 0.000 0.811 380 E CB 0.167 29.881 29.700 0.024 0.000 0.746 380 E HN 0.301 nan 8.360 nan 0.000 0.466 381 Q N -1.062 118.734 119.800 -0.006 0.000 2.280 381 Q HA 0.158 4.500 4.340 0.003 0.000 0.201 381 Q C 0.675 176.451 176.000 -0.374 0.000 0.890 381 Q CA 0.334 56.064 55.803 -0.122 0.000 0.947 381 Q CB 1.047 29.795 28.738 0.017 0.000 1.081 381 Q HN 0.489 nan 8.270 nan 0.000 0.502 382 G N 0.591 109.252 108.800 -0.232 0.000 2.157 382 G HA2 -0.272 3.690 3.960 0.003 0.000 0.248 382 G HA3 -0.272 3.690 3.960 0.003 0.000 0.248 382 G C -0.169 174.561 174.900 -0.283 0.000 0.979 382 G CA -0.334 44.606 45.100 -0.267 0.000 0.650 382 G HN 0.295 nan 8.290 nan 0.000 0.529 383 F N 0.410 120.366 119.950 0.010 0.000 2.384 383 F HA 0.520 5.048 4.527 0.001 0.000 0.338 383 F C 1.792 177.601 175.800 0.016 0.000 1.103 383 F CA 0.246 58.254 58.000 0.012 0.000 1.157 383 F CB 1.530 40.537 39.000 0.011 0.000 1.167 383 F HN -0.020 nan 8.300 nan 0.000 0.529 384 G N 1.371 110.291 108.800 0.201 0.000 2.484 384 G HA2 0.368 4.330 3.960 0.003 0.000 0.218 384 G HA3 0.368 4.330 3.960 0.003 0.000 0.218 384 G C 0.485 175.456 174.900 0.118 0.000 1.130 384 G CA 0.697 45.870 45.100 0.122 0.000 0.784 384 G HN 0.988 nan 8.290 nan 0.000 0.543 385 G N -1.893 106.987 108.800 0.133 0.000 2.489 385 G HA2 0.315 4.277 3.960 0.003 0.000 0.305 385 G HA3 0.315 4.277 3.960 0.003 0.000 0.305 385 G C 0.429 175.351 174.900 0.037 0.000 1.311 385 G CA 0.220 45.372 45.100 0.087 0.000 0.813 385 G HN 0.065 nan 8.290 nan 0.000 0.480 386 V N 0.528 120.445 119.914 0.004 0.000 2.332 386 V HA -0.176 3.946 4.120 0.003 0.000 0.248 386 V C 3.174 179.213 176.094 -0.092 0.000 1.055 386 V CA 3.048 65.310 62.300 -0.064 0.000 1.038 386 V CB -0.986 30.821 31.823 -0.026 0.000 0.651 386 V HN 0.874 nan 8.190 nan 0.000 0.450 387 T N -0.320 114.214 114.554 -0.033 0.000 2.685 387 T HA -0.254 4.098 4.350 0.003 0.000 0.268 387 T C 1.561 176.241 174.700 -0.033 0.000 1.034 387 T CA 1.849 63.932 62.100 -0.028 0.000 1.149 387 T CB -0.426 68.448 68.868 0.009 0.000 0.860 387 T HN 0.537 nan 8.240 nan 0.000 0.449 388 D N 1.052 121.451 120.400 -0.002 0.000 2.269 388 D HA 0.075 4.716 4.640 0.003 0.000 0.208 388 D C 2.125 178.393 176.300 -0.054 0.000 0.963 388 D CA 0.873 54.913 54.000 0.067 0.000 0.864 388 D CB -0.161 40.775 40.800 0.227 0.000 0.936 388 D HN 0.479 nan 8.370 nan 0.000 0.505 389 A N 0.504 123.083 122.820 -0.401 0.000 2.132 389 A HA 0.099 4.420 4.320 0.003 0.000 0.213 389 A C 1.250 178.576 177.584 -0.430 0.000 1.154 389 A CA -0.238 51.245 52.037 -0.923 0.000 0.753 389 A CB -0.168 18.024 19.000 -1.347 0.000 0.826 389 A HN 0.105 nan 8.150 nan 0.000 0.469 390 I N 0.761 121.184 120.570 -0.246 0.000 2.742 390 I HA 0.179 4.350 4.170 0.003 0.000 0.287 390 I C 1.557 177.554 176.117 -0.199 0.000 1.186 390 I CA 1.258 62.442 61.300 -0.195 0.000 1.417 390 I CB -0.040 37.896 38.000 -0.107 0.000 1.377 390 I HN 0.456 nan 8.210 nan 0.000 0.556 391 G N 4.513 113.101 108.800 -0.354 0.000 2.162 391 G HA2 -0.350 3.612 3.960 0.003 0.000 0.260 391 G HA3 -0.350 3.612 3.960 0.003 0.000 0.260 391 G C 1.109 175.975 174.900 -0.057 0.000 0.976 391 G CA 0.465 45.278 45.100 -0.479 0.000 0.655 391 G HN 0.865 nan 8.290 nan 0.000 0.533 392 A N 0.157 122.949 122.820 -0.047 0.000 1.978 392 A HA 0.024 4.345 4.320 0.003 0.000 0.220 392 A C 1.995 179.636 177.584 0.095 0.000 1.170 392 A CA 2.248 54.333 52.037 0.079 0.000 0.636 392 A CB -0.313 18.785 19.000 0.164 0.000 0.810 392 A HN 0.415 nan 8.150 nan 0.000 0.448 393 D N -0.736 119.685 120.400 0.033 0.000 2.218 393 D HA -0.110 4.532 4.640 0.003 0.000 0.204 393 D C 1.446 177.715 176.300 -0.052 0.000 0.976 393 D CA 0.981 54.960 54.000 -0.036 0.000 0.853 393 D CB -0.466 40.243 40.800 -0.152 0.000 0.939 393 D HN 0.670 nan 8.370 nan 0.000 0.481 394 H N -0.121 118.956 119.070 0.011 0.000 2.547 394 H HA 0.165 4.722 4.556 0.002 0.000 0.272 394 H C 1.235 176.607 175.328 0.073 0.000 0.989 394 H CA 0.454 56.542 56.048 0.068 0.000 1.214 394 H CB 0.577 30.436 29.762 0.162 0.000 1.389 394 H HN 0.118 nan 8.280 nan 0.000 0.577 395 R N 1.305 121.907 120.500 0.170 0.000 2.362 395 R HA 0.094 4.436 4.340 0.003 0.000 0.227 395 R C 0.823 177.171 176.300 0.080 0.000 0.905 395 R CA -0.184 55.990 56.100 0.123 0.000 1.067 395 R CB 0.704 31.077 30.300 0.122 0.000 1.078 395 R HN 0.258 nan 8.270 nan 0.000 0.516 396 R N 0.000 120.537 120.500 0.062 0.000 2.786 396 R HA 0.000 4.342 4.340 0.003 0.000 0.208 396 R CA 0.000 56.123 56.100 0.038 0.000 0.921 396 R CB 0.000 30.315 30.300 0.025 0.000 0.687 396 R HN 0.000 nan 8.270 nan 0.000 0.535