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 1hzd_1_A DATA FIRST_RESID 74 DATA SEQUENCE EDELRVRHLE EENRGIVVLG INRAYGKNSL SKNLIKMLSK AVDALKSDKK DATA SEQUENCE VRTIIIRSEV PGIFCAGADL KERAKMSSSE VGPFVSKIRA VINDIANLPV DATA SEQUENCE PTIAAIDGLA LGGGLELALA CDIRVAASSA KMGLVETKLA IIPGGGGTQR DATA SEQUENCE LPRAIGMSLA KELIFSARVL DGKEAKAVGL ISHVLEQNQE GDAAYRKALD DATA SEQUENCE LAREFLPQGP VAMRVAKLAI NQGMEVDLVT GLAIEEACYA QTIPTKDRLE DATA SEQUENCE GLLAFKEKRP PRYKGE 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 74 E HA 0.000 nan 4.350 nan 0.000 0.291 74 E C 0.000 176.587 176.600 -0.022 0.000 1.382 74 E CA 0.000 56.386 56.400 -0.023 0.000 0.976 74 E CB 0.000 29.685 29.700 -0.025 0.000 0.812 75 D N 0.860 121.252 120.400 -0.014 0.000 2.978 75 D HA -0.215 4.424 4.640 -0.003 0.000 0.205 75 D C 0.696 176.989 176.300 -0.012 0.000 1.093 75 D CA 1.826 55.819 54.000 -0.011 0.000 1.006 75 D CB -0.633 40.160 40.800 -0.012 0.000 1.116 75 D HN 0.318 nan 8.370 nan 0.000 0.419 76 E N -0.891 119.300 120.200 -0.014 0.000 2.347 76 E HA 0.020 4.369 4.350 -0.003 0.000 0.196 76 E C 0.429 177.017 176.600 -0.020 0.000 1.008 76 E CA 0.486 56.879 56.400 -0.012 0.000 0.852 76 E CB 0.391 30.084 29.700 -0.012 0.000 0.783 76 E HN 0.346 nan 8.360 nan 0.000 0.505 77 L N 1.028 122.240 121.223 -0.019 0.000 2.406 77 L HA 0.302 4.640 4.340 -0.003 0.000 0.272 77 L C -1.185 175.674 176.870 -0.018 0.000 0.980 77 L CA -0.478 54.347 54.840 -0.025 0.000 0.831 77 L CB 1.445 43.493 42.059 -0.019 0.000 1.253 77 L HN -0.254 nan 8.230 nan 0.000 0.406 78 R N 4.300 124.784 120.500 -0.026 0.000 2.393 78 R HA 0.686 5.025 4.340 -0.003 0.000 0.310 78 R C -1.297 174.994 176.300 -0.015 0.000 0.968 78 R CA -0.915 55.175 56.100 -0.016 0.000 0.867 78 R CB 2.139 32.425 30.300 -0.024 0.000 1.124 78 R HN 0.425 nan 8.270 nan 0.000 0.450 79 V N 4.783 124.700 119.914 0.005 0.000 2.266 79 V HA 0.308 4.426 4.120 -0.003 0.000 0.271 79 V C 0.117 176.225 176.094 0.023 0.000 1.032 79 V CA -0.640 61.660 62.300 0.001 0.000 0.806 79 V CB 0.713 32.554 31.823 0.029 0.000 1.052 79 V HN 0.604 nan 8.190 nan 0.000 0.449 80 R N 2.662 123.153 120.500 -0.014 0.000 2.428 80 R HA 0.542 4.880 4.340 -0.003 0.000 0.294 80 R C -0.580 175.687 176.300 -0.056 0.000 1.000 80 R CA -0.671 55.443 56.100 0.024 0.000 0.960 80 R CB 1.396 31.712 30.300 0.028 0.000 1.076 80 R HN 0.616 nan 8.270 nan 0.000 0.475 81 H N 3.679 122.769 119.070 0.033 0.000 2.638 81 H HA 0.201 4.755 4.556 -0.003 0.000 0.303 81 H C 0.251 175.601 175.328 0.035 0.000 1.034 81 H CA -0.406 55.663 56.048 0.034 0.000 1.225 81 H CB 0.959 30.737 29.762 0.027 0.000 1.394 81 H HN 0.261 nan 8.280 nan 0.000 0.477 82 L N 2.204 123.484 121.223 0.095 0.000 2.474 82 L HA 0.111 4.450 4.340 -0.003 0.000 0.259 82 L C 0.910 177.826 176.870 0.076 0.000 1.232 82 L CA 0.448 55.334 54.840 0.077 0.000 0.821 82 L CB 0.491 42.583 42.059 0.055 0.000 1.108 82 L HN 0.567 nan 8.230 nan 0.000 0.495 83 E N -0.567 119.666 120.200 0.054 0.000 2.447 83 E HA 0.272 4.620 4.350 -0.003 0.000 0.258 83 E C -0.470 176.147 176.600 0.028 0.000 0.916 83 E CA -0.887 55.539 56.400 0.043 0.000 0.846 83 E CB 1.285 31.008 29.700 0.039 0.000 1.517 83 E HN 0.494 nan 8.360 nan 0.000 0.418 84 E N 0.721 120.934 120.200 0.022 0.000 3.357 84 E HA -0.385 3.963 4.350 -0.003 0.000 0.416 84 E C 1.269 177.873 176.600 0.008 0.000 1.565 84 E CA 2.039 58.446 56.400 0.012 0.000 1.422 84 E CB -0.952 28.753 29.700 0.009 0.000 1.536 84 E HN 0.795 nan 8.360 nan 0.000 0.459 85 E N 1.203 121.403 120.200 0.000 0.000 2.204 85 E HA -0.118 4.230 4.350 -0.003 0.000 0.195 85 E C 0.934 177.528 176.600 -0.010 0.000 0.990 85 E CA 1.250 57.645 56.400 -0.008 0.000 0.821 85 E CB -0.006 29.684 29.700 -0.017 0.000 0.750 85 E HN 0.247 nan 8.360 nan 0.000 0.477 86 N N 0.758 119.457 118.700 -0.002 0.000 2.251 86 N HA 0.013 4.751 4.740 -0.003 0.000 0.217 86 N C -0.308 175.215 175.510 0.021 0.000 1.124 86 N CA -0.058 52.991 53.050 -0.002 0.000 0.843 86 N CB 0.232 38.716 38.487 -0.004 0.000 1.024 86 N HN 0.033 nan 8.380 nan 0.000 0.501 87 R N 0.535 121.051 120.500 0.028 0.000 2.480 87 R HA 0.192 4.530 4.340 -0.003 0.000 0.303 87 R C 1.031 177.362 176.300 0.052 0.000 0.985 87 R CA 1.303 57.429 56.100 0.044 0.000 1.051 87 R CB -0.136 30.186 30.300 0.037 0.000 0.935 87 R HN 0.326 nan 8.270 nan 0.000 0.410 88 G N 3.865 112.708 108.800 0.071 0.000 2.201 88 G HA2 -0.210 3.748 3.960 -0.003 0.000 0.212 88 G HA3 -0.210 3.748 3.960 -0.003 0.000 0.212 88 G C 0.043 174.982 174.900 0.065 0.000 0.994 88 G CA -0.186 44.960 45.100 0.076 0.000 0.644 88 G HN 0.538 nan 8.290 nan 0.000 0.508 89 I N 1.897 122.495 120.570 0.047 0.000 2.354 89 I HA 0.571 4.739 4.170 -0.003 0.000 0.292 89 I C 0.572 176.681 176.117 -0.013 0.000 0.989 89 I CA -1.258 60.056 61.300 0.023 0.000 1.188 89 I CB 1.822 39.829 38.000 0.011 0.000 1.342 89 I HN 0.172 nan 8.210 nan 0.000 0.457 90 V N 5.130 125.005 119.914 -0.065 0.000 2.715 90 V HA 0.726 4.844 4.120 -0.003 0.000 0.310 90 V C -0.596 175.452 176.094 -0.076 0.000 1.054 90 V CA -0.520 61.664 62.300 -0.193 0.000 0.928 90 V CB 2.042 33.609 31.823 -0.426 0.000 1.007 90 V HN 0.410 nan 8.190 nan 0.000 0.437 91 V N 4.770 124.646 119.914 -0.063 0.000 2.540 91 V HA 0.518 4.636 4.120 -0.003 0.000 0.302 91 V C -0.647 175.435 176.094 -0.021 0.000 1.035 91 V CA -0.469 61.840 62.300 0.014 0.000 0.873 91 V CB 1.511 33.386 31.823 0.085 0.000 0.992 91 V HN 0.801 nan 8.190 nan 0.000 0.428 92 L N 4.384 125.604 121.223 -0.005 0.000 2.262 92 L HA 0.741 5.079 4.340 -0.003 0.000 0.288 92 L C 0.673 177.519 176.870 -0.041 0.000 1.035 92 L CA 0.369 55.195 54.840 -0.022 0.000 0.820 92 L CB 1.282 43.335 42.059 -0.011 0.000 1.204 92 L HN 0.781 nan 8.230 nan 0.000 0.424 93 G N 4.851 113.614 108.800 -0.062 0.000 2.417 93 G HA2 0.608 4.566 3.960 -0.003 0.000 0.320 93 G HA3 0.608 4.566 3.960 -0.003 0.000 0.320 93 G C -0.470 174.373 174.900 -0.095 0.000 1.204 93 G CA -0.446 44.597 45.100 -0.095 0.000 0.923 93 G HN 0.445 nan 8.290 nan 0.000 0.466 94 I N 2.555 123.046 120.570 -0.131 0.000 2.352 94 I HA 0.148 4.316 4.170 -0.003 0.000 0.290 94 I C -0.102 175.961 176.117 -0.089 0.000 1.036 94 I CA -0.554 60.673 61.300 -0.121 0.000 1.336 94 I CB 1.269 39.157 38.000 -0.187 0.000 1.407 94 I HN 0.322 nan 8.210 nan 0.000 0.497 95 N N 7.423 126.093 118.700 -0.050 0.000 2.804 95 N HA 0.264 5.002 4.740 -0.003 0.000 0.251 95 N C -0.698 174.822 175.510 0.018 0.000 1.250 95 N CA -0.327 52.712 53.050 -0.019 0.000 0.820 95 N CB 0.658 39.138 38.487 -0.013 0.000 1.156 95 N HN 0.592 nan 8.380 nan 0.000 0.512 96 R N 1.819 122.336 120.500 0.028 0.000 2.627 96 R HA 0.323 4.662 4.340 -0.003 0.000 0.251 96 R C 0.428 176.787 176.300 0.099 0.000 1.524 96 R CA -0.164 55.984 56.100 0.080 0.000 1.606 96 R CB -0.144 30.179 30.300 0.038 0.000 1.396 96 R HN 0.319 nan 8.270 nan 0.000 0.724 97 A N 0.664 123.544 122.820 0.100 0.000 1.972 97 A HA -0.166 4.152 4.320 -0.003 0.000 0.219 97 A C 0.944 178.515 177.584 -0.021 0.000 1.169 97 A CA 1.114 53.149 52.037 -0.003 0.000 0.635 97 A CB -0.397 18.544 19.000 -0.098 0.000 0.810 97 A HN 0.626 nan 8.150 nan 0.000 0.446 98 Y N -0.298 119.995 120.300 -0.012 0.000 2.403 98 Y HA 0.021 4.569 4.550 -0.003 0.000 0.291 98 Y C 2.242 178.139 175.900 -0.006 0.000 1.143 98 Y CA 0.936 59.031 58.100 -0.008 0.000 1.257 98 Y CB -0.292 38.163 38.460 -0.009 0.000 0.984 98 Y HN 0.338 nan 8.280 nan 0.000 0.550 99 G N -0.954 107.930 108.800 0.141 0.000 3.863 99 G HA2 0.168 4.127 3.960 -0.003 0.000 0.290 99 G HA3 0.168 4.127 3.960 -0.003 0.000 0.290 99 G C 0.244 175.172 174.900 0.046 0.000 1.018 99 G CA -0.445 44.703 45.100 0.079 0.000 0.824 99 G HN 0.184 nan 8.290 nan 0.000 0.507 100 K N 0.594 121.012 120.400 0.031 0.000 3.035 100 K HA -0.221 4.097 4.320 -0.003 0.000 0.262 100 K C 0.421 177.028 176.600 0.011 0.000 1.024 100 K CA 0.438 56.734 56.287 0.016 0.000 0.748 100 K CB -1.156 31.356 32.500 0.021 0.000 1.247 100 K HN 0.327 nan 8.250 nan 0.000 0.482 101 N N -0.856 117.848 118.700 0.006 0.000 2.708 101 N HA -0.177 4.561 4.740 -0.003 0.000 0.249 101 N C -0.052 175.451 175.510 -0.012 0.000 1.097 101 N CA 1.605 54.642 53.050 -0.022 0.000 0.710 101 N CB -1.226 37.215 38.487 -0.076 0.000 1.032 101 N HN 0.734 nan 8.380 nan 0.000 0.551 102 S N -0.716 114.995 115.700 0.020 0.000 2.593 102 S HA 0.358 4.826 4.470 -0.003 0.000 0.269 102 S C 0.789 175.419 174.600 0.049 0.000 1.334 102 S CA -0.731 57.492 58.200 0.038 0.000 1.015 102 S CB 1.149 64.380 63.200 0.052 0.000 0.912 102 S HN 0.278 nan 8.310 nan 0.000 0.541 103 L N 3.271 124.540 121.223 0.077 0.000 2.404 103 L HA 0.201 4.539 4.340 -0.003 0.000 0.277 103 L C 0.841 177.837 176.870 0.209 0.000 1.184 103 L CA -0.494 54.413 54.840 0.112 0.000 1.013 103 L CB -0.770 41.344 42.059 0.091 0.000 1.318 103 L HN 0.830 nan 8.230 nan 0.000 0.435 104 S N 0.939 116.718 115.700 0.131 0.000 2.617 104 S HA 0.164 4.632 4.470 -0.003 0.000 0.269 104 S C 1.166 175.846 174.600 0.132 0.000 1.292 104 S CA -0.913 57.341 58.200 0.091 0.000 1.010 104 S CB 1.304 64.520 63.200 0.027 0.000 0.944 104 S HN 0.701 nan 8.310 nan 0.000 0.536 105 K N 1.114 121.521 120.400 0.011 0.000 2.286 105 K HA -0.231 4.087 4.320 -0.003 0.000 0.203 105 K C 1.422 178.069 176.600 0.079 0.000 1.045 105 K CA 1.580 57.905 56.287 0.063 0.000 0.935 105 K CB -0.440 31.970 32.500 -0.151 0.000 0.737 105 K HN 0.631 nan 8.250 nan 0.000 0.460 106 N N 0.943 119.664 118.700 0.036 0.000 2.336 106 N HA -0.081 4.657 4.740 -0.003 0.000 0.177 106 N C 1.792 177.322 175.510 0.033 0.000 1.018 106 N CA 0.337 53.402 53.050 0.025 0.000 0.878 106 N CB 0.072 38.559 38.487 -0.000 0.000 0.997 106 N HN 0.206 nan 8.380 nan 0.000 0.433 107 L N 2.535 123.783 121.223 0.040 0.000 2.083 107 L HA -0.026 4.312 4.340 -0.003 0.000 0.209 107 L C 2.233 179.124 176.870 0.036 0.000 1.083 107 L CA 1.243 56.101 54.840 0.029 0.000 0.752 107 L CB -0.679 41.396 42.059 0.025 0.000 0.899 107 L HN 0.316 nan 8.230 nan 0.000 0.433 108 I N -3.795 116.815 120.570 0.068 0.000 2.546 108 I HA -0.173 3.995 4.170 -0.003 0.000 0.255 108 I C 2.213 178.357 176.117 0.045 0.000 1.163 108 I CA 1.032 62.365 61.300 0.054 0.000 1.457 108 I CB -0.577 37.468 38.000 0.075 0.000 1.092 108 I HN 0.125 nan 8.210 nan 0.000 0.434 109 K N 1.254 121.686 120.400 0.053 0.000 2.002 109 K HA -0.061 4.257 4.320 -0.003 0.000 0.209 109 K C 2.195 178.810 176.600 0.024 0.000 1.048 109 K CA 1.978 58.288 56.287 0.039 0.000 0.930 109 K CB -0.250 32.271 32.500 0.036 0.000 0.714 109 K HN 0.356 nan 8.250 nan 0.000 0.438 110 M N 0.450 120.061 119.600 0.019 0.000 2.159 110 M HA -0.158 4.320 4.480 -0.003 0.000 0.263 110 M C 2.213 178.519 176.300 0.010 0.000 1.063 110 M CA 1.047 56.354 55.300 0.012 0.000 1.110 110 M CB -0.265 32.339 32.600 0.006 0.000 1.374 110 M HN 0.096 nan 8.290 nan 0.000 0.411 111 L N -0.231 120.997 121.223 0.009 0.000 2.005 111 L HA -0.115 4.223 4.340 -0.003 0.000 0.207 111 L C 2.655 179.531 176.870 0.009 0.000 1.072 111 L CA 1.939 56.781 54.840 0.004 0.000 0.744 111 L CB -0.926 41.133 42.059 -0.000 0.000 0.895 111 L HN 0.216 nan 8.230 nan 0.000 0.433 112 S N -0.858 114.850 115.700 0.012 0.000 2.370 112 S HA -0.292 4.177 4.470 -0.003 0.000 0.226 112 S C 2.211 176.820 174.600 0.014 0.000 1.033 112 S CA 1.891 60.099 58.200 0.013 0.000 1.011 112 S CB -0.341 62.869 63.200 0.016 0.000 0.852 112 S HN 0.500 nan 8.310 nan 0.000 0.457 113 K N 0.443 120.852 120.400 0.016 0.000 2.002 113 K HA -0.036 4.282 4.320 -0.003 0.000 0.209 113 K C 2.247 178.858 176.600 0.019 0.000 1.048 113 K CA 1.270 57.567 56.287 0.017 0.000 0.930 113 K CB -0.574 31.935 32.500 0.016 0.000 0.714 113 K HN 0.381 nan 8.250 nan 0.000 0.438 114 A N 0.683 123.514 122.820 0.018 0.000 1.933 114 A HA -0.103 4.215 4.320 -0.003 0.000 0.218 114 A C 2.227 179.824 177.584 0.023 0.000 1.175 114 A CA 1.619 53.669 52.037 0.022 0.000 0.628 114 A CB -0.584 18.425 19.000 0.015 0.000 0.814 114 A HN 0.199 nan 8.150 nan 0.000 0.444 115 V N 0.611 120.535 119.914 0.018 0.000 2.295 115 V HA -0.237 3.881 4.120 -0.003 0.000 0.246 115 V C 2.155 178.262 176.094 0.020 0.000 1.049 115 V CA 2.226 64.536 62.300 0.018 0.000 1.024 115 V CB -0.785 31.047 31.823 0.014 0.000 0.648 115 V HN 0.503 nan 8.190 nan 0.000 0.447 116 D N 0.447 120.859 120.400 0.019 0.000 2.144 116 D HA -0.141 4.497 4.640 -0.003 0.000 0.199 116 D C 2.246 178.561 176.300 0.024 0.000 0.984 116 D CA 1.650 55.661 54.000 0.019 0.000 0.834 116 D CB -0.272 40.538 40.800 0.016 0.000 0.955 116 D HN 0.444 nan 8.370 nan 0.000 0.465 117 A N 0.952 123.789 122.820 0.029 0.000 1.883 117 A HA -0.150 4.168 4.320 -0.003 0.000 0.217 117 A C 2.412 180.025 177.584 0.048 0.000 1.186 117 A CA 1.054 53.114 52.037 0.039 0.000 0.624 117 A CB -0.843 18.186 19.000 0.048 0.000 0.822 117 A HN 0.222 nan 8.150 nan 0.000 0.444 118 L N -0.830 120.421 121.223 0.047 0.000 2.201 118 L HA -0.163 4.175 4.340 -0.003 0.000 0.212 118 L C 2.447 179.341 176.870 0.039 0.000 1.105 118 L CA 1.227 56.098 54.840 0.050 0.000 0.775 118 L CB -0.455 41.625 42.059 0.036 0.000 0.913 118 L HN 0.373 nan 8.230 nan 0.000 0.440 119 K N 0.290 120.708 120.400 0.030 0.000 2.074 119 K HA -0.199 4.119 4.320 -0.003 0.000 0.209 119 K C 2.217 178.831 176.600 0.023 0.000 1.048 119 K CA 2.022 58.323 56.287 0.023 0.000 0.926 119 K CB -0.241 32.270 32.500 0.018 0.000 0.713 119 K HN 0.420 nan 8.250 nan 0.000 0.444 120 S N 0.198 115.913 115.700 0.026 0.000 2.503 120 S HA -0.032 4.437 4.470 -0.003 0.000 0.217 120 S C 0.613 175.231 174.600 0.031 0.000 0.999 120 S CA -0.234 57.980 58.200 0.024 0.000 0.914 120 S CB 0.069 63.281 63.200 0.019 0.000 0.782 120 S HN 0.103 nan 8.310 nan 0.000 0.520 121 D N 3.521 123.948 120.400 0.045 0.000 2.383 121 D HA -0.003 4.635 4.640 -0.003 0.000 0.275 121 D C 1.091 177.424 176.300 0.055 0.000 1.344 121 D CA 0.241 54.278 54.000 0.062 0.000 0.984 121 D CB 0.633 41.496 40.800 0.104 0.000 1.104 121 D HN 0.635 nan 8.370 nan 0.000 0.524 122 K N 2.606 123.032 120.400 0.042 0.000 2.432 122 K HA -0.041 4.277 4.320 -0.003 0.000 0.196 122 K C 1.188 177.815 176.600 0.045 0.000 1.038 122 K CA 0.350 56.659 56.287 0.036 0.000 0.986 122 K CB 0.348 32.862 32.500 0.023 0.000 0.782 122 K HN 0.192 nan 8.250 nan 0.000 0.485 123 K N 1.342 121.778 120.400 0.060 0.000 2.076 123 K HA 0.038 4.356 4.320 -0.003 0.000 0.204 123 K C 0.592 177.244 176.600 0.087 0.000 1.051 123 K CA 0.452 56.781 56.287 0.070 0.000 0.949 123 K CB -0.183 32.362 32.500 0.075 0.000 0.726 123 K HN -0.091 nan 8.250 nan 0.000 0.443 124 V N 2.756 122.732 119.914 0.103 0.000 2.720 124 V HA -0.102 4.017 4.120 -0.003 0.000 0.307 124 V C 1.216 177.353 176.094 0.071 0.000 1.071 124 V CA 0.733 63.086 62.300 0.090 0.000 1.199 124 V CB 0.455 32.322 31.823 0.074 0.000 0.900 124 V HN 0.333 nan 8.190 nan 0.000 0.494 125 R N 1.395 121.941 120.500 0.075 0.000 2.394 125 R HA 0.259 4.597 4.340 -0.003 0.000 0.220 125 R C -0.052 176.311 176.300 0.105 0.000 0.887 125 R CA 0.203 56.353 56.100 0.083 0.000 1.034 125 R CB 0.976 31.333 30.300 0.095 0.000 1.179 125 R HN 0.756 nan 8.270 nan 0.000 0.561 126 T N 0.601 115.216 114.554 0.102 0.000 3.012 126 T HA 0.451 4.799 4.350 -0.003 0.000 0.330 126 T C -1.244 173.504 174.700 0.079 0.000 1.321 126 T CA -0.495 61.682 62.100 0.129 0.000 1.067 126 T CB 2.370 71.353 68.868 0.191 0.000 1.235 126 T HN -0.058 nan 8.240 nan 0.000 0.479 127 I N 2.878 123.496 120.570 0.081 0.000 2.436 127 I HA 0.528 4.696 4.170 -0.003 0.000 0.289 127 I C -0.735 175.428 176.117 0.076 0.000 1.010 127 I CA -0.853 60.480 61.300 0.054 0.000 1.098 127 I CB 1.719 39.744 38.000 0.042 0.000 1.266 127 I HN 0.458 nan 8.210 nan 0.000 0.434 128 I N 6.796 127.414 120.570 0.079 0.000 2.377 128 I HA 0.446 4.614 4.170 -0.003 0.000 0.293 128 I C -0.428 175.767 176.117 0.129 0.000 0.987 128 I CA -0.556 60.815 61.300 0.119 0.000 1.185 128 I CB 1.812 39.906 38.000 0.157 0.000 1.341 128 I HN 0.344 nan 8.210 nan 0.000 0.455 129 I N 6.688 127.353 120.570 0.158 0.000 2.362 129 I HA 0.448 4.616 4.170 -0.003 0.000 0.289 129 I C -0.272 175.993 176.117 0.247 0.000 0.994 129 I CA -0.552 60.840 61.300 0.154 0.000 1.158 129 I CB 1.342 39.441 38.000 0.166 0.000 1.315 129 I HN 0.660 nan 8.210 nan 0.000 0.451 130 R N 3.885 124.462 120.500 0.129 0.000 2.844 130 R HA 0.670 5.008 4.340 -0.003 0.000 0.264 130 R C -1.187 175.065 176.300 -0.080 0.000 1.077 130 R CA -0.870 55.323 56.100 0.155 0.000 0.953 130 R CB 0.935 31.326 30.300 0.152 0.000 1.272 130 R HN 0.368 nan 8.270 nan 0.000 0.447 131 S N -1.286 114.383 115.700 -0.051 0.000 2.532 131 S HA 0.386 4.855 4.470 -0.003 0.000 0.301 131 S C -0.506 174.034 174.600 -0.100 0.000 1.083 131 S CA -0.694 57.435 58.200 -0.117 0.000 1.025 131 S CB 1.264 64.409 63.200 -0.092 0.000 1.056 131 S HN 0.629 nan 8.310 nan 0.000 0.494 132 E N 1.860 122.000 120.200 -0.101 0.000 2.501 132 E HA 0.193 4.541 4.350 -0.003 0.000 0.200 132 E C -0.765 175.801 176.600 -0.057 0.000 1.016 132 E CA 0.022 56.364 56.400 -0.096 0.000 0.921 132 E CB 0.917 30.561 29.700 -0.093 0.000 1.034 132 E HN 0.350 nan 8.360 nan 0.000 0.468 133 V N 3.338 123.226 119.914 -0.044 0.000 2.275 133 V HA 0.217 4.335 4.120 -0.003 0.000 0.272 133 V C -2.336 173.752 176.094 -0.011 0.000 1.028 133 V CA -2.095 60.188 62.300 -0.028 0.000 0.810 133 V CB 0.642 32.448 31.823 -0.028 0.000 1.043 133 V HN -0.015 nan 8.190 nan 0.000 0.453 134 P HA 0.117 nan 4.420 nan 0.000 0.266 134 P C 1.198 178.505 177.300 0.013 0.000 1.186 134 P CA 1.653 64.757 63.100 0.007 0.000 0.767 134 P CB 0.555 32.255 31.700 0.000 0.000 0.820 135 G N 1.565 110.381 108.800 0.028 0.000 2.245 135 G HA2 -0.255 3.703 3.960 -0.003 0.000 0.264 135 G HA3 -0.255 3.703 3.960 -0.003 0.000 0.264 135 G C 0.094 175.022 174.900 0.046 0.000 0.985 135 G CA 0.016 45.135 45.100 0.031 0.000 0.625 135 G HN 0.521 nan 8.290 nan 0.000 0.536 136 I N -0.606 119.997 120.570 0.055 0.000 2.534 136 I HA 0.486 4.654 4.170 -0.003 0.000 0.288 136 I C 0.645 176.829 176.117 0.113 0.000 1.077 136 I CA -0.992 60.353 61.300 0.074 0.000 1.051 136 I CB 1.678 39.697 38.000 0.032 0.000 1.234 136 I HN -0.004 nan 8.210 nan 0.000 0.425 137 F N 5.502 125.455 119.950 0.006 0.000 2.289 137 F HA 0.381 4.906 4.527 -0.003 0.000 0.280 137 F C 0.503 176.309 175.800 0.010 0.000 1.045 137 F CA 0.167 58.172 58.000 0.008 0.000 1.236 137 F CB 0.681 39.689 39.000 0.013 0.000 1.116 137 F HN 0.473 nan 8.300 nan 0.000 0.550 138 C N 0.680 120.037 119.300 0.095 0.000 3.135 138 C HA 0.616 5.075 4.460 -0.003 0.000 0.428 138 C C 0.572 175.623 174.990 0.102 0.000 0.972 138 C CA -0.405 58.610 59.018 -0.005 0.000 1.218 138 C CB 0.207 27.879 27.740 -0.114 0.000 1.595 138 C HN 0.657 nan 8.230 nan 0.000 0.576 139 A N 3.665 126.521 122.820 0.059 0.000 2.278 139 A HA 0.621 4.939 4.320 -0.003 0.000 0.212 139 A C 1.442 179.064 177.584 0.062 0.000 1.213 139 A CA 1.547 53.623 52.037 0.064 0.000 0.840 139 A CB -0.833 18.196 19.000 0.048 0.000 0.866 139 A HN 2.817 nan 8.150 nan 0.000 0.489 140 G N -1.246 107.590 108.800 0.061 0.000 2.545 140 G HA2 0.323 4.281 3.960 -0.003 0.000 0.216 140 G HA3 0.323 4.281 3.960 -0.003 0.000 0.216 140 G C 0.275 175.213 174.900 0.064 0.000 1.314 140 G CA -0.378 44.757 45.100 0.057 0.000 0.906 140 G HN 1.622 nan 8.290 nan 0.000 0.563 141 A N -0.174 122.691 122.820 0.074 0.000 2.425 141 A HA 0.497 4.815 4.320 -0.003 0.000 0.242 141 A C 0.484 178.142 177.584 0.124 0.000 1.077 141 A CA 1.005 53.120 52.037 0.130 0.000 0.781 141 A CB 0.378 19.470 19.000 0.153 0.000 1.020 141 A HN 1.159 nan 8.150 nan 0.000 0.494 142 D N 1.888 122.376 120.400 0.146 0.000 2.344 142 D HA 0.161 4.799 4.640 -0.003 0.000 0.253 142 D C 1.006 177.345 176.300 0.066 0.000 1.255 142 D CA 0.039 54.089 54.000 0.084 0.000 0.894 142 D CB 0.287 41.121 40.800 0.056 0.000 1.067 142 D HN 0.435 nan 8.370 nan 0.000 0.492 143 L N 3.918 125.173 121.223 0.053 0.000 2.079 143 L HA -0.192 4.146 4.340 -0.003 0.000 0.210 143 L C 2.457 179.340 176.870 0.022 0.000 1.081 143 L CA 1.296 56.161 54.840 0.042 0.000 0.752 143 L CB -0.208 41.873 42.059 0.036 0.000 0.896 143 L HN 0.435 nan 8.230 nan 0.000 0.433 144 K N 0.212 120.620 120.400 0.014 0.000 1.991 144 K HA -0.229 4.089 4.320 -0.003 0.000 0.212 144 K C 1.940 178.527 176.600 -0.021 0.000 1.049 144 K CA 1.875 58.162 56.287 -0.001 0.000 0.932 144 K CB -0.060 32.441 32.500 0.000 0.000 0.717 144 K HN 0.333 nan 8.250 nan 0.000 0.441 145 E N -0.128 120.047 120.200 -0.042 0.000 2.110 145 E HA -0.232 4.117 4.350 -0.003 0.000 0.193 145 E C 2.165 178.709 176.600 -0.094 0.000 0.988 145 E CA 0.906 57.249 56.400 -0.095 0.000 0.804 145 E CB -0.098 29.501 29.700 -0.169 0.000 0.745 145 E HN 0.156 nan 8.360 nan 0.000 0.458 146 R N 1.437 121.910 120.500 -0.046 0.000 2.105 146 R HA -0.095 4.244 4.340 -0.003 0.000 0.239 146 R C 1.945 178.244 176.300 -0.001 0.000 1.135 146 R CA 1.592 57.690 56.100 -0.003 0.000 0.967 146 R CB -0.618 29.720 30.300 0.063 0.000 0.861 146 R HN 0.152 nan 8.270 nan 0.000 0.442 147 A N -0.083 122.736 122.820 -0.002 0.000 2.168 147 A HA -0.035 4.283 4.320 -0.003 0.000 0.215 147 A C 1.292 178.870 177.584 -0.010 0.000 1.152 147 A CA 1.085 53.122 52.037 0.000 0.000 0.716 147 A CB -0.170 18.832 19.000 0.003 0.000 0.794 147 A HN 0.353 nan 8.150 nan 0.000 0.465 148 K N -0.927 119.458 120.400 -0.025 0.000 2.399 148 K HA 0.351 4.669 4.320 -0.003 0.000 0.204 148 K C -0.217 176.361 176.600 -0.037 0.000 1.023 148 K CA -0.035 56.234 56.287 -0.031 0.000 1.127 148 K CB 0.443 32.919 32.500 -0.042 0.000 0.856 148 K HN 0.423 nan 8.250 nan 0.000 0.514 149 M N 1.424 121.005 119.600 -0.032 0.000 2.300 149 M HA 0.170 4.648 4.480 -0.003 0.000 0.348 149 M C 0.092 176.390 176.300 -0.004 0.000 1.151 149 M CA -0.613 54.671 55.300 -0.028 0.000 1.046 149 M CB 1.870 34.452 32.600 -0.030 0.000 1.647 149 M HN 0.008 nan 8.290 nan 0.000 0.451 150 S N 0.876 116.576 115.700 -0.001 0.000 2.603 150 S HA 0.168 4.636 4.470 -0.003 0.000 0.268 150 S C 1.169 175.780 174.600 0.018 0.000 1.317 150 S CA -0.219 57.985 58.200 0.007 0.000 1.012 150 S CB 1.106 64.309 63.200 0.005 0.000 0.926 150 S HN 0.838 nan 8.310 nan 0.000 0.539 151 S N 1.721 117.433 115.700 0.019 0.000 2.374 151 S HA -0.223 4.245 4.470 -0.003 0.000 0.227 151 S C 1.940 176.557 174.600 0.029 0.000 1.037 151 S CA 1.511 59.725 58.200 0.025 0.000 1.024 151 S CB -1.661 61.551 63.200 0.020 0.000 0.861 151 S HN 1.276 nan 8.310 nan 0.000 0.456 152 S N 1.362 117.076 115.700 0.023 0.000 2.537 152 S HA -0.011 4.457 4.470 -0.003 0.000 0.240 152 S C 1.443 176.063 174.600 0.033 0.000 0.981 152 S CA 0.859 59.074 58.200 0.025 0.000 0.948 152 S CB -0.463 62.748 63.200 0.018 0.000 0.759 152 S HN 0.758 nan 8.310 nan 0.000 0.531 153 E N 0.395 120.618 120.200 0.037 0.000 2.340 153 E HA 0.110 4.458 4.350 -0.003 0.000 0.198 153 E C 1.806 178.462 176.600 0.092 0.000 0.961 153 E CA 0.346 56.777 56.400 0.051 0.000 0.905 153 E CB 0.032 29.747 29.700 0.026 0.000 0.884 153 E HN 0.351 nan 8.360 nan 0.000 0.491 154 V N 1.430 121.396 119.914 0.086 0.000 2.220 154 V HA -0.266 3.853 4.120 -0.003 0.000 0.246 154 V C 2.438 178.605 176.094 0.121 0.000 1.049 154 V CA 2.287 64.660 62.300 0.122 0.000 1.003 154 V CB -1.268 30.606 31.823 0.085 0.000 0.634 154 V HN 0.414 nan 8.190 nan 0.000 0.444 155 G N 0.753 109.597 108.800 0.073 0.000 2.599 155 G HA2 -0.273 3.685 3.960 -0.003 0.000 0.219 155 G HA3 -0.273 3.685 3.960 -0.003 0.000 0.219 155 G C -0.146 174.785 174.900 0.051 0.000 1.193 155 G CA 1.578 46.707 45.100 0.049 0.000 0.778 155 G HN 0.522 nan 8.290 nan 0.000 0.589 156 P HA -0.130 nan 4.420 nan 0.000 0.216 156 P C 1.633 178.997 177.300 0.106 0.000 1.153 156 P CA 0.963 64.107 63.100 0.075 0.000 0.858 156 P CB -0.141 31.608 31.700 0.081 0.000 0.789 157 F N 0.044 119.997 119.950 0.006 0.000 2.146 157 F HA -0.141 4.385 4.527 -0.003 0.000 0.298 157 F C 1.943 177.748 175.800 0.008 0.000 1.096 157 F CA 1.180 59.184 58.000 0.006 0.000 1.275 157 F CB -1.001 38.003 39.000 0.006 0.000 1.008 157 F HN -0.307 nan 8.300 nan 0.000 0.480 158 V N -0.398 119.392 119.914 -0.205 0.000 2.343 158 V HA -0.281 3.837 4.120 -0.003 0.000 0.247 158 V C 2.512 178.480 176.094 -0.210 0.000 1.051 158 V CA 2.125 64.260 62.300 -0.275 0.000 1.036 158 V CB -1.048 30.721 31.823 -0.090 0.000 0.654 158 V HN 0.355 nan 8.190 nan 0.000 0.451 159 S N -0.581 115.053 115.700 -0.111 0.000 2.399 159 S HA -0.210 4.258 4.470 -0.003 0.000 0.231 159 S C 1.997 176.542 174.600 -0.092 0.000 1.022 159 S CA 1.594 59.748 58.200 -0.075 0.000 0.983 159 S CB -0.273 62.909 63.200 -0.030 0.000 0.803 159 S HN 0.521 nan 8.310 nan 0.000 0.480 160 K N 1.823 122.153 120.400 -0.117 0.000 2.057 160 K HA 0.062 4.380 4.320 -0.003 0.000 0.207 160 K C 1.692 178.205 176.600 -0.144 0.000 1.049 160 K CA 1.268 57.498 56.287 -0.096 0.000 0.931 160 K CB -0.452 32.018 32.500 -0.049 0.000 0.714 160 K HN 0.342 nan 8.250 nan 0.000 0.440 161 I N -0.013 120.396 120.570 -0.269 0.000 2.252 161 I HA -0.222 3.946 4.170 -0.003 0.000 0.245 161 I C 2.605 178.646 176.117 -0.127 0.000 1.102 161 I CA 1.062 62.224 61.300 -0.229 0.000 1.385 161 I CB -0.247 37.548 38.000 -0.340 0.000 1.064 161 I HN 0.213 nan 8.210 nan 0.000 0.414 162 R N 1.211 121.641 120.500 -0.116 0.000 2.081 162 R HA -0.187 4.151 4.340 -0.003 0.000 0.235 162 R C 2.350 178.622 176.300 -0.047 0.000 1.131 162 R CA 1.654 57.713 56.100 -0.068 0.000 0.960 162 R CB -0.207 30.059 30.300 -0.058 0.000 0.856 162 R HN 0.358 nan 8.270 nan 0.000 0.436 163 A N 0.061 122.852 122.820 -0.047 0.000 1.898 163 A HA -0.079 4.239 4.320 -0.003 0.000 0.216 163 A C 2.220 179.791 177.584 -0.022 0.000 1.181 163 A CA 1.497 53.517 52.037 -0.028 0.000 0.620 163 A CB -0.406 18.580 19.000 -0.023 0.000 0.819 163 A HN 0.220 nan 8.150 nan 0.000 0.442 164 V N 0.365 120.262 119.914 -0.029 0.000 2.358 164 V HA -0.247 3.872 4.120 -0.003 0.000 0.246 164 V C 2.402 178.490 176.094 -0.011 0.000 1.047 164 V CA 1.843 64.133 62.300 -0.017 0.000 1.035 164 V CB -0.770 31.042 31.823 -0.019 0.000 0.658 164 V HN 0.554 nan 8.190 nan 0.000 0.452 165 I N 0.827 121.386 120.570 -0.017 0.000 2.208 165 I HA -0.276 3.892 4.170 -0.003 0.000 0.245 165 I C 2.450 178.567 176.117 0.000 0.000 1.097 165 I CA 2.165 63.462 61.300 -0.004 0.000 1.363 165 I CB -0.540 37.455 38.000 -0.009 0.000 1.051 165 I HN 0.411 nan 8.210 nan 0.000 0.413 166 N N 0.978 119.674 118.700 -0.007 0.000 2.166 166 N HA -0.201 4.537 4.740 -0.003 0.000 0.186 166 N C 1.433 176.943 175.510 0.001 0.000 1.019 166 N CA 1.420 54.468 53.050 -0.004 0.000 0.856 166 N CB -0.016 38.466 38.487 -0.008 0.000 0.993 166 N HN 0.204 nan 8.380 nan 0.000 0.426 167 D N 0.030 120.431 120.400 0.001 0.000 2.178 167 D HA -0.086 4.553 4.640 -0.003 0.000 0.202 167 D C 1.893 178.199 176.300 0.010 0.000 0.974 167 D CA 0.670 54.672 54.000 0.005 0.000 0.841 167 D CB -0.112 40.691 40.800 0.005 0.000 0.953 167 D HN 0.429 nan 8.370 nan 0.000 0.478 168 I N 1.177 121.755 120.570 0.013 0.000 2.252 168 I HA -0.226 3.942 4.170 -0.003 0.000 0.245 168 I C 2.405 178.535 176.117 0.022 0.000 1.102 168 I CA 0.837 62.150 61.300 0.021 0.000 1.385 168 I CB -0.136 37.881 38.000 0.028 0.000 1.064 168 I HN -0.083 nan 8.210 nan 0.000 0.414 169 A N 0.447 123.277 122.820 0.017 0.000 2.019 169 A HA -0.158 4.160 4.320 -0.003 0.000 0.219 169 A C 1.768 179.359 177.584 0.010 0.000 1.164 169 A CA 1.503 53.548 52.037 0.015 0.000 0.644 169 A CB -0.461 18.544 19.000 0.009 0.000 0.805 169 A HN 0.440 nan 8.150 nan 0.000 0.449 170 N N -0.235 118.470 118.700 0.009 0.000 2.270 170 N HA 0.185 4.923 4.740 -0.003 0.000 0.198 170 N C -0.182 175.332 175.510 0.008 0.000 1.117 170 N CA -0.040 53.013 53.050 0.006 0.000 0.845 170 N CB 0.098 38.587 38.487 0.003 0.000 0.980 170 N HN 0.421 nan 8.380 nan 0.000 0.486 171 L N 1.696 122.927 121.223 0.013 0.000 2.514 171 L HA 0.014 4.352 4.340 -0.003 0.000 0.280 171 L C -0.902 175.975 176.870 0.011 0.000 1.223 171 L CA -0.957 53.893 54.840 0.016 0.000 0.864 171 L CB 0.435 42.508 42.059 0.024 0.000 1.118 171 L HN -0.124 nan 8.230 nan 0.000 0.494 172 P HA -0.139 nan 4.420 nan 0.000 0.216 172 P C 0.028 177.328 177.300 -0.000 0.000 1.150 172 P CA 0.892 63.995 63.100 0.003 0.000 0.843 172 P CB 0.031 31.736 31.700 0.007 0.000 0.787 173 V N -6.778 113.143 119.914 0.012 0.000 3.211 173 V HA 0.582 4.700 4.120 -0.003 0.000 0.319 173 V C -2.689 173.417 176.094 0.019 0.000 1.096 173 V CA -3.215 59.093 62.300 0.013 0.000 1.029 173 V CB 0.352 32.197 31.823 0.036 0.000 1.137 173 V HN -0.283 nan 8.190 nan 0.000 0.453 174 P HA 0.228 nan 4.420 nan 0.000 0.266 174 P C -0.365 177.000 177.300 0.109 0.000 1.195 174 P CA 0.516 63.638 63.100 0.036 0.000 0.768 174 P CB 0.241 31.946 31.700 0.008 0.000 0.838 175 T N 0.830 115.446 114.554 0.104 0.000 2.841 175 T HA 0.766 5.114 4.350 -0.003 0.000 0.283 175 T C -0.419 174.357 174.700 0.128 0.000 1.000 175 T CA -0.751 61.413 62.100 0.106 0.000 0.977 175 T CB 0.726 69.639 68.868 0.075 0.000 0.979 175 T HN 0.126 nan 8.240 nan 0.000 0.446 176 I N 1.977 122.622 120.570 0.125 0.000 2.478 176 I HA 0.569 4.738 4.170 -0.003 0.000 0.287 176 I C 0.070 176.254 176.117 0.113 0.000 1.042 176 I CA -1.338 60.031 61.300 0.115 0.000 1.067 176 I CB 1.899 39.957 38.000 0.096 0.000 1.233 176 I HN 0.923 nan 8.210 nan 0.000 0.431 177 A N 5.112 127.988 122.820 0.093 0.000 2.276 177 A HA 0.777 5.095 4.320 -0.003 0.000 0.300 177 A C 0.136 177.748 177.584 0.048 0.000 1.235 177 A CA -0.392 51.706 52.037 0.101 0.000 0.867 177 A CB 0.572 19.584 19.000 0.020 0.000 1.137 177 A HN 0.803 nan 8.150 nan 0.000 0.527 178 A N 3.875 126.787 122.820 0.152 0.000 2.341 178 A HA 0.595 4.913 4.320 -0.003 0.000 0.326 178 A C -0.249 177.389 177.584 0.089 0.000 1.402 178 A CA -0.333 51.782 52.037 0.131 0.000 0.957 178 A CB -0.337 18.815 19.000 0.254 0.000 1.151 178 A HN 0.738 nan 8.150 nan 0.000 0.533 179 I N 2.630 123.123 120.570 -0.128 0.000 2.282 179 I HA 0.175 4.344 4.170 -0.003 0.000 0.290 179 I C -0.180 175.928 176.117 -0.016 0.000 1.090 179 I CA -0.171 60.987 61.300 -0.237 0.000 1.231 179 I CB 0.983 38.714 38.000 -0.448 0.000 1.434 179 I HN 0.545 nan 8.210 nan 0.000 0.487 180 D N 4.989 125.450 120.400 0.103 0.000 2.368 180 D HA 0.268 4.907 4.640 -0.003 0.000 0.218 180 D C 0.685 177.035 176.300 0.083 0.000 1.112 180 D CA 0.298 54.350 54.000 0.086 0.000 0.834 180 D CB 1.229 42.091 40.800 0.103 0.000 0.953 180 D HN 0.739 nan 8.370 nan 0.000 0.505 181 G N 0.055 108.916 108.800 0.101 0.000 2.561 181 G HA2 0.279 4.237 3.960 -0.003 0.000 0.310 181 G HA3 0.279 4.237 3.960 -0.003 0.000 0.310 181 G C -1.440 173.523 174.900 0.106 0.000 1.292 181 G CA -0.876 44.282 45.100 0.096 0.000 0.811 181 G HN 0.078 nan 8.290 nan 0.000 0.482 182 L N 1.044 122.324 121.223 0.096 0.000 2.628 182 L HA 0.469 4.807 4.340 -0.003 0.000 0.274 182 L C 0.560 177.524 176.870 0.157 0.000 1.209 182 L CA 0.783 55.678 54.840 0.092 0.000 0.930 182 L CB 0.170 42.271 42.059 0.070 0.000 1.183 182 L HN 1.133 nan 8.230 nan 0.000 0.492 183 A N 7.436 130.328 122.820 0.121 0.000 2.545 183 A HA 0.649 4.967 4.320 -0.003 0.000 0.300 183 A C -0.976 176.670 177.584 0.103 0.000 1.252 183 A CA -0.547 51.598 52.037 0.180 0.000 0.753 183 A CB 0.231 19.265 19.000 0.056 0.000 1.144 183 A HN 0.667 nan 8.150 nan 0.000 0.457 184 L N 1.949 123.236 121.223 0.106 0.000 2.342 184 L HA 0.741 5.079 4.340 -0.003 0.000 0.271 184 L C 1.380 178.290 176.870 0.067 0.000 1.008 184 L CA -0.103 54.778 54.840 0.069 0.000 0.818 184 L CB 1.755 43.848 42.059 0.056 0.000 1.296 184 L HN 1.036 nan 8.230 nan 0.000 0.427 185 G N 1.714 110.543 108.800 0.048 0.000 2.672 185 G HA2 -0.373 3.586 3.960 -0.003 0.000 0.324 185 G HA3 -0.373 3.586 3.960 -0.003 0.000 0.324 185 G C 0.985 175.912 174.900 0.045 0.000 1.286 185 G CA 0.560 45.683 45.100 0.039 0.000 1.004 185 G HN 1.030 nan 8.290 nan 0.000 0.548 186 G N 0.385 109.207 108.800 0.037 0.000 2.562 186 G HA2 0.073 4.032 3.960 -0.003 0.000 0.223 186 G HA3 0.073 4.032 3.960 -0.003 0.000 0.223 186 G C 1.833 176.777 174.900 0.074 0.000 1.102 186 G CA 2.138 47.257 45.100 0.032 0.000 0.742 186 G HN 1.729 nan 8.290 nan 0.000 0.587 187 G N 0.677 109.543 108.800 0.110 0.000 2.414 187 G HA2 -0.104 3.854 3.960 -0.003 0.000 0.215 187 G HA3 -0.104 3.854 3.960 -0.003 0.000 0.215 187 G C 1.686 176.750 174.900 0.273 0.000 1.188 187 G CA 0.979 46.212 45.100 0.221 0.000 0.783 187 G HN 0.420 nan 8.290 nan 0.000 0.537 188 L N 0.668 121.976 121.223 0.141 0.000 2.141 188 L HA 0.131 4.469 4.340 -0.003 0.000 0.209 188 L C 2.543 179.445 176.870 0.053 0.000 1.094 188 L CA 1.792 56.668 54.840 0.059 0.000 0.763 188 L CB -0.544 41.526 42.059 0.018 0.000 0.908 188 L HN 0.350 nan 8.230 nan 0.000 0.437 189 E N -0.542 119.692 120.200 0.056 0.000 2.153 189 E HA -0.237 4.111 4.350 -0.003 0.000 0.194 189 E C 2.220 178.852 176.600 0.053 0.000 0.988 189 E CA 1.354 57.775 56.400 0.036 0.000 0.811 189 E CB -0.239 29.473 29.700 0.020 0.000 0.746 189 E HN 0.578 nan 8.360 nan 0.000 0.466 190 L N 0.378 121.659 121.223 0.096 0.000 2.056 190 L HA -0.108 4.230 4.340 -0.003 0.000 0.207 190 L C 2.331 179.284 176.870 0.138 0.000 1.078 190 L CA 1.258 56.168 54.840 0.115 0.000 0.749 190 L CB -0.185 41.963 42.059 0.149 0.000 0.901 190 L HN 0.088 nan 8.230 nan 0.000 0.433 191 A N 0.040 122.954 122.820 0.157 0.000 1.930 191 A HA -0.161 4.157 4.320 -0.003 0.000 0.217 191 A C 2.157 179.757 177.584 0.026 0.000 1.175 191 A CA 1.522 53.599 52.037 0.066 0.000 0.627 191 A CB -0.800 18.135 19.000 -0.108 0.000 0.815 191 A HN 0.510 nan 8.150 nan 0.000 0.443 192 L N -0.821 120.414 121.223 0.020 0.000 2.191 192 L HA -0.186 4.153 4.340 -0.003 0.000 0.212 192 L C 2.926 179.805 176.870 0.016 0.000 1.103 192 L CA 0.863 55.707 54.840 0.007 0.000 0.769 192 L CB -0.421 41.638 42.059 0.000 0.000 0.908 192 L HN 0.451 nan 8.230 nan 0.000 0.438 193 A N -1.212 121.626 122.820 0.030 0.000 2.066 193 A HA -0.070 4.248 4.320 -0.003 0.000 0.218 193 A C 1.269 178.875 177.584 0.035 0.000 1.157 193 A CA 0.279 52.333 52.037 0.029 0.000 0.670 193 A CB -0.660 18.360 19.000 0.034 0.000 0.804 193 A HN 0.440 nan 8.150 nan 0.000 0.453 194 C N 0.436 119.764 119.300 0.047 0.000 2.595 194 C HA 0.203 4.661 4.460 -0.003 0.000 0.384 194 C C 1.427 176.442 174.990 0.042 0.000 1.289 194 C CA -0.521 58.530 59.018 0.055 0.000 2.372 194 C CB 0.337 28.121 27.740 0.074 0.000 2.593 194 C HN 0.590 nan 8.230 nan 0.000 0.639 195 D N 0.530 120.959 120.400 0.049 0.000 2.144 195 D HA 0.039 4.678 4.640 -0.003 0.000 0.200 195 D C 0.315 176.646 176.300 0.051 0.000 0.978 195 D CA 1.555 55.579 54.000 0.040 0.000 0.833 195 D CB 0.206 41.028 40.800 0.036 0.000 0.961 195 D HN 0.515 nan 8.370 nan 0.000 0.470 196 I N -0.174 120.442 120.570 0.077 0.000 2.686 196 I HA 0.331 4.499 4.170 -0.003 0.000 0.295 196 I C -0.402 175.753 176.117 0.063 0.000 1.114 196 I CA -0.773 60.578 61.300 0.084 0.000 1.038 196 I CB 2.635 40.727 38.000 0.153 0.000 1.238 196 I HN -0.433 nan 8.210 nan 0.000 0.420 197 R N 4.106 124.628 120.500 0.036 0.000 2.480 197 R HA 0.732 5.070 4.340 -0.003 0.000 0.306 197 R C -1.176 175.133 176.300 0.016 0.000 0.958 197 R CA -0.725 55.374 56.100 -0.001 0.000 0.861 197 R CB 2.504 32.776 30.300 -0.046 0.000 1.171 197 R HN 0.503 nan 8.270 nan 0.000 0.445 198 V N -0.638 119.284 119.914 0.013 0.000 2.823 198 V HA 1.033 5.151 4.120 -0.003 0.000 0.312 198 V C -0.663 175.424 176.094 -0.013 0.000 1.072 198 V CA -0.789 61.536 62.300 0.041 0.000 0.937 198 V CB 1.862 33.726 31.823 0.068 0.000 1.013 198 V HN 0.882 nan 8.190 nan 0.000 0.430 199 A N 2.439 125.256 122.820 -0.005 0.000 2.606 199 A HA 1.006 5.324 4.320 -0.003 0.000 0.293 199 A C -0.177 177.406 177.584 -0.002 0.000 1.082 199 A CA -0.430 51.591 52.037 -0.027 0.000 0.685 199 A CB 1.371 20.331 19.000 -0.066 0.000 1.284 199 A HN 2.397 nan 8.150 nan 0.000 0.408 200 A N 0.347 123.168 122.820 0.001 0.000 2.351 200 A HA 0.539 4.857 4.320 -0.003 0.000 0.257 200 A C 1.389 178.975 177.584 0.003 0.000 1.087 200 A CA 0.361 52.404 52.037 0.010 0.000 0.798 200 A CB -0.062 18.949 19.000 0.018 0.000 1.033 200 A HN 1.977 nan 8.150 nan 0.000 0.488 201 S N 0.694 116.398 115.700 0.006 0.000 2.419 201 S HA -0.169 4.299 4.470 -0.003 0.000 0.233 201 S C 1.642 176.244 174.600 0.002 0.000 1.016 201 S CA 1.481 59.682 58.200 0.002 0.000 0.974 201 S CB -0.616 62.586 63.200 0.004 0.000 0.786 201 S HN 1.348 nan 8.310 nan 0.000 0.492 202 S N 1.586 117.289 115.700 0.006 0.000 2.527 202 S HA 0.499 4.968 4.470 -0.003 0.000 0.222 202 S C 0.845 175.449 174.600 0.008 0.000 0.985 202 S CA -0.015 58.190 58.200 0.007 0.000 0.921 202 S CB -0.550 62.656 63.200 0.010 0.000 0.772 202 S HN 0.734 nan 8.310 nan 0.000 0.529 203 A N 1.588 124.411 122.820 0.005 0.000 2.445 203 A HA 0.512 4.830 4.320 -0.003 0.000 0.242 203 A C 0.135 177.718 177.584 -0.002 0.000 1.075 203 A CA -0.175 51.864 52.037 0.003 0.000 0.777 203 A CB 0.222 19.214 19.000 -0.013 0.000 1.013 203 A HN 0.520 nan 8.150 nan 0.000 0.493 204 K N 0.932 121.335 120.400 0.005 0.000 2.378 204 K HA 0.668 4.986 4.320 -0.003 0.000 0.252 204 K C -0.666 175.935 176.600 0.002 0.000 0.931 204 K CA -0.234 56.055 56.287 0.004 0.000 0.794 204 K CB 1.970 34.477 32.500 0.013 0.000 1.181 204 K HN 0.878 nan 8.250 nan 0.000 0.425 205 M N -0.655 118.941 119.600 -0.006 0.000 2.520 205 M HA 0.809 5.287 4.480 -0.003 0.000 0.280 205 M C -0.787 175.511 176.300 -0.004 0.000 1.232 205 M CA -0.731 54.565 55.300 -0.008 0.000 0.892 205 M CB 2.460 35.036 32.600 -0.040 0.000 1.728 205 M HN 0.684 nan 8.290 nan 0.000 0.475 206 G N 1.343 110.145 108.800 0.004 0.000 2.328 206 G HA2 0.477 4.435 3.960 -0.003 0.000 0.295 206 G HA3 0.477 4.435 3.960 -0.003 0.000 0.295 206 G C -2.462 172.446 174.900 0.012 0.000 1.413 206 G CA -1.139 43.963 45.100 0.004 0.000 0.817 206 G HN 0.817 nan 8.290 nan 0.000 0.546 207 L N 1.546 122.774 121.223 0.008 0.000 2.318 207 L HA 0.418 4.757 4.340 -0.003 0.000 0.277 207 L C 1.142 178.025 176.870 0.022 0.000 1.008 207 L CA -0.943 53.905 54.840 0.014 0.000 0.846 207 L CB 1.717 43.777 42.059 0.003 0.000 1.220 207 L HN 0.631 nan 8.230 nan 0.000 0.423 208 V N -1.410 118.521 119.914 0.028 0.000 3.444 208 V HA 0.158 4.276 4.120 -0.003 0.000 0.308 208 V C 1.432 177.549 176.094 0.037 0.000 1.371 208 V CA 0.116 62.436 62.300 0.033 0.000 1.141 208 V CB 0.048 31.890 31.823 0.031 0.000 1.037 208 V HN 0.656 nan 8.190 nan 0.000 0.433 209 E N 2.489 122.711 120.200 0.037 0.000 2.114 209 E HA -0.218 4.130 4.350 -0.003 0.000 0.199 209 E C 2.405 179.032 176.600 0.044 0.000 1.008 209 E CA 2.587 59.011 56.400 0.039 0.000 0.810 209 E CB -0.784 28.938 29.700 0.035 0.000 0.739 209 E HN 0.919 nan 8.360 nan 0.000 0.456 210 T N -1.017 113.570 114.554 0.056 0.000 2.803 210 T HA -0.167 4.181 4.350 -0.003 0.000 0.269 210 T C 1.652 176.379 174.700 0.046 0.000 1.052 210 T CA 1.196 63.333 62.100 0.062 0.000 1.136 210 T CB -0.148 68.777 68.868 0.095 0.000 0.864 210 T HN 0.051 nan 8.240 nan 0.000 0.467 211 K N 0.476 120.901 120.400 0.042 0.000 2.362 211 K HA 0.179 4.497 4.320 -0.003 0.000 0.200 211 K C 1.525 178.142 176.600 0.028 0.000 1.046 211 K CA 0.649 56.956 56.287 0.032 0.000 0.952 211 K CB -0.160 32.359 32.500 0.031 0.000 0.753 211 K HN 0.419 nan 8.250 nan 0.000 0.466 212 L N -0.258 120.984 121.223 0.031 0.000 2.728 212 L HA 0.214 4.552 4.340 -0.003 0.000 0.238 212 L C 0.406 177.293 176.870 0.028 0.000 1.143 212 L CA -0.136 54.721 54.840 0.029 0.000 0.937 212 L CB 0.388 42.466 42.059 0.032 0.000 1.225 212 L HN 0.073 nan 8.230 nan 0.000 0.507 213 A N 0.771 123.607 122.820 0.028 0.000 2.905 213 A HA -0.218 4.100 4.320 -0.003 0.000 0.260 213 A C 0.386 177.987 177.584 0.029 0.000 1.398 213 A CA 1.441 53.494 52.037 0.026 0.000 0.840 213 A CB -2.486 16.526 19.000 0.020 0.000 1.059 213 A HN 0.542 nan 8.150 nan 0.000 0.647 214 I N -3.298 117.292 120.570 0.034 0.000 3.457 214 I HA 0.950 5.118 4.170 -0.003 0.000 0.307 214 I C 0.138 176.279 176.117 0.039 0.000 1.138 214 I CA -1.357 59.964 61.300 0.035 0.000 0.974 214 I CB 1.904 39.924 38.000 0.035 0.000 1.324 214 I HN 0.543 nan 8.210 nan 0.000 0.485 215 I N -2.278 118.313 120.570 0.035 0.000 3.002 215 I HA 0.704 4.873 4.170 -0.003 0.000 0.310 215 I C -2.808 173.323 176.117 0.024 0.000 1.087 215 I CA -2.625 58.697 61.300 0.037 0.000 1.017 215 I CB 1.759 39.783 38.000 0.040 0.000 1.226 215 I HN 0.244 nan 8.210 nan 0.000 0.443 216 P HA 0.131 nan 4.420 nan 0.000 0.263 216 P C 0.357 177.656 177.300 -0.001 0.000 1.195 216 P CA 0.257 63.361 63.100 0.007 0.000 0.762 216 P CB 0.634 32.334 31.700 0.001 0.000 0.799 217 G N 2.395 111.189 108.800 -0.010 0.000 3.453 217 G HA2 0.257 4.215 3.960 -0.003 0.000 0.263 217 G HA3 0.257 4.215 3.960 -0.003 0.000 0.263 217 G C 0.823 175.698 174.900 -0.042 0.000 1.060 217 G CA -0.097 44.989 45.100 -0.023 0.000 0.793 217 G HN 0.608 nan 8.290 nan 0.000 0.532 218 G N -0.531 108.249 108.800 -0.034 0.000 3.936 218 G HA2 0.450 4.408 3.960 -0.003 0.000 0.296 218 G HA3 0.450 4.408 3.960 -0.003 0.000 0.296 218 G C 1.039 175.925 174.900 -0.023 0.000 1.121 218 G CA 0.071 45.148 45.100 -0.040 0.000 0.899 218 G HN 1.151 nan 8.290 nan 0.000 0.542 219 G N -0.780 108.008 108.800 -0.020 0.000 2.194 219 G HA2 -0.198 3.760 3.960 -0.003 0.000 0.236 219 G HA3 -0.198 3.760 3.960 -0.003 0.000 0.236 219 G C 1.464 176.356 174.900 -0.013 0.000 0.987 219 G CA 0.511 45.602 45.100 -0.015 0.000 0.635 219 G HN 1.105 nan 8.290 nan 0.000 0.520 220 G N 0.629 109.421 108.800 -0.012 0.000 2.475 220 G HA2 -0.036 3.922 3.960 -0.003 0.000 0.220 220 G HA3 -0.036 3.922 3.960 -0.003 0.000 0.220 220 G C 1.896 176.782 174.900 -0.023 0.000 1.125 220 G CA 2.558 47.649 45.100 -0.015 0.000 0.755 220 G HN 1.585 nan 8.290 nan 0.000 0.565 221 T N -2.567 111.974 114.554 -0.021 0.000 3.072 221 T HA 0.050 4.398 4.350 -0.003 0.000 0.266 221 T C 2.086 176.768 174.700 -0.029 0.000 1.127 221 T CA 1.270 63.354 62.100 -0.028 0.000 1.107 221 T CB 0.073 68.932 68.868 -0.015 0.000 0.910 221 T HN 0.220 nan 8.240 nan 0.000 0.513 222 Q N 0.933 120.719 119.800 -0.022 0.000 2.388 222 Q HA 0.283 4.621 4.340 -0.003 0.000 0.204 222 Q C 2.606 178.593 176.000 -0.022 0.000 0.946 222 Q CA 0.652 56.443 55.803 -0.020 0.000 0.880 222 Q CB -0.141 28.588 28.738 -0.015 0.000 0.997 222 Q HN 0.525 nan 8.270 nan 0.000 0.552 223 R N 0.371 120.859 120.500 -0.020 0.000 2.115 223 R HA -0.014 4.324 4.340 -0.003 0.000 0.226 223 R C 2.213 178.497 176.300 -0.026 0.000 1.100 223 R CA 0.503 56.591 56.100 -0.019 0.000 0.980 223 R CB -0.236 30.056 30.300 -0.012 0.000 0.875 223 R HN 0.082 nan 8.270 nan 0.000 0.445 224 L N 1.847 123.050 121.223 -0.032 0.000 2.005 224 L HA -0.029 4.309 4.340 -0.003 0.000 0.207 224 L C -0.992 175.849 176.870 -0.048 0.000 1.072 224 L CA 1.831 56.646 54.840 -0.041 0.000 0.744 224 L CB -1.059 40.970 42.059 -0.050 0.000 0.895 224 L HN -0.024 nan 8.230 nan 0.000 0.433 225 P HA -0.146 nan 4.420 nan 0.000 0.216 225 P C 1.480 178.756 177.300 -0.040 0.000 1.150 225 P CA 1.577 64.644 63.100 -0.054 0.000 0.837 225 P CB -0.062 31.604 31.700 -0.056 0.000 0.786 226 R N -0.647 119.834 120.500 -0.032 0.000 2.115 226 R HA 0.014 4.352 4.340 -0.003 0.000 0.230 226 R C 2.212 178.496 176.300 -0.026 0.000 1.111 226 R CA 1.447 57.532 56.100 -0.026 0.000 0.976 226 R CB -0.750 29.538 30.300 -0.021 0.000 0.870 226 R HN 0.157 nan 8.270 nan 0.000 0.445 227 A N 0.838 123.641 122.820 -0.028 0.000 1.975 227 A HA 0.012 4.330 4.320 -0.003 0.000 0.215 227 A C 1.868 179.433 177.584 -0.032 0.000 1.170 227 A CA 0.848 52.869 52.037 -0.028 0.000 0.656 227 A CB -0.071 18.913 19.000 -0.027 0.000 0.821 227 A HN 0.437 nan 8.150 nan 0.000 0.449 228 I N -5.676 114.872 120.570 -0.036 0.000 4.338 228 I HA 0.575 4.743 4.170 -0.003 0.000 0.329 228 I C 0.602 176.696 176.117 -0.038 0.000 1.378 228 I CA 0.116 61.394 61.300 -0.037 0.000 1.170 228 I CB 0.453 38.429 38.000 -0.041 0.000 1.206 228 I HN 0.384 nan 8.210 nan 0.000 0.432 229 G N 1.871 110.648 108.800 -0.038 0.000 2.650 229 G HA2 -0.203 3.755 3.960 -0.003 0.000 0.686 229 G HA3 -0.203 3.755 3.960 -0.003 0.000 0.686 229 G C -0.148 174.722 174.900 -0.049 0.000 1.205 229 G CA -0.004 45.074 45.100 -0.037 0.000 0.781 229 G HN 0.227 nan 8.290 nan 0.000 0.648 230 M N 1.030 120.602 119.600 -0.046 0.000 2.067 230 M HA -0.054 4.424 4.480 -0.003 0.000 0.260 230 M C 2.766 179.020 176.300 -0.078 0.000 1.069 230 M CA 2.918 58.182 55.300 -0.060 0.000 1.117 230 M CB -0.356 32.220 32.600 -0.040 0.000 1.334 230 M HN 0.898 nan 8.290 nan 0.000 0.407 231 S N 0.436 116.104 115.700 -0.053 0.000 2.359 231 S HA -0.149 4.319 4.470 -0.003 0.000 0.224 231 S C 1.734 176.292 174.600 -0.071 0.000 1.035 231 S CA 1.503 59.673 58.200 -0.049 0.000 1.018 231 S CB -0.440 62.747 63.200 -0.021 0.000 0.876 231 S HN 0.549 nan 8.310 nan 0.000 0.448 232 L N 0.753 121.939 121.223 -0.062 0.000 2.156 232 L HA 0.051 4.389 4.340 -0.003 0.000 0.208 232 L C 2.809 179.622 176.870 -0.096 0.000 1.095 232 L CA 0.949 55.750 54.840 -0.064 0.000 0.770 232 L CB -0.550 41.482 42.059 -0.046 0.000 0.914 232 L HN 0.379 nan 8.230 nan 0.000 0.439 233 A N 0.118 122.870 122.820 -0.113 0.000 1.929 233 A HA -0.163 4.156 4.320 -0.003 0.000 0.216 233 A C 2.333 179.772 177.584 -0.241 0.000 1.176 233 A CA 1.298 53.252 52.037 -0.137 0.000 0.628 233 A CB -0.201 18.730 19.000 -0.116 0.000 0.816 233 A HN 0.275 nan 8.150 nan 0.000 0.444 234 K N -0.525 119.676 120.400 -0.331 0.000 2.001 234 K HA -0.157 4.162 4.320 -0.003 0.000 0.208 234 K C 2.135 178.323 176.600 -0.687 0.000 1.048 234 K CA 1.476 57.332 56.287 -0.718 0.000 0.932 234 K CB -0.167 31.949 32.500 -0.640 0.000 0.715 234 K HN 0.655 nan 8.250 nan 0.000 0.437 235 E N 1.156 121.198 120.200 -0.265 0.000 2.085 235 E HA -0.207 4.141 4.350 -0.003 0.000 0.194 235 E C 2.007 178.585 176.600 -0.037 0.000 0.994 235 E CA 1.025 57.392 56.400 -0.054 0.000 0.801 235 E CB 0.013 29.710 29.700 -0.004 0.000 0.743 235 E HN 0.202 nan 8.360 nan 0.000 0.453 236 L N 0.440 121.614 121.223 -0.081 0.000 2.017 236 L HA -0.186 4.153 4.340 -0.003 0.000 0.208 236 L C 2.583 179.433 176.870 -0.033 0.000 1.073 236 L CA 1.001 55.814 54.840 -0.044 0.000 0.745 236 L CB -0.361 41.667 42.059 -0.053 0.000 0.894 236 L HN 0.261 nan 8.230 nan 0.000 0.432 237 I N -1.000 119.508 120.570 -0.103 0.000 2.315 237 I HA -0.288 3.880 4.170 -0.003 0.000 0.248 237 I C 2.393 178.575 176.117 0.108 0.000 1.117 237 I CA 1.464 62.735 61.300 -0.050 0.000 1.404 237 I CB -0.247 37.673 38.000 -0.132 0.000 1.071 237 I HN 0.155 nan 8.210 nan 0.000 0.419 238 F N 0.765 120.717 119.950 0.002 0.000 2.146 238 F HA -0.197 4.328 4.527 -0.003 0.000 0.298 238 F C 2.757 178.559 175.800 0.003 0.000 1.096 238 F CA 1.045 59.046 58.000 0.003 0.000 1.275 238 F CB -0.191 38.810 39.000 0.002 0.000 1.008 238 F HN 0.165 nan 8.300 nan 0.000 0.480 239 S N 0.079 115.900 115.700 0.200 0.000 2.524 239 S HA 0.354 4.822 4.470 -0.003 0.000 0.216 239 S C 1.199 175.844 174.600 0.075 0.000 0.987 239 S CA 0.177 58.443 58.200 0.110 0.000 0.909 239 S CB 0.189 63.438 63.200 0.082 0.000 0.781 239 S HN 0.364 nan 8.310 nan 0.000 0.521 240 A N 1.307 124.172 122.820 0.075 0.000 2.640 240 A HA -0.242 4.076 4.320 -0.003 0.000 0.300 240 A C 0.444 178.049 177.584 0.035 0.000 1.499 240 A CA 1.030 53.097 52.037 0.050 0.000 0.759 240 A CB -2.275 16.756 19.000 0.052 0.000 1.048 240 A HN 0.775 nan 8.150 nan 0.000 0.450 241 R N -0.089 120.428 120.500 0.028 0.000 2.410 241 R HA 0.535 4.873 4.340 -0.003 0.000 0.288 241 R C -0.402 175.905 176.300 0.012 0.000 1.051 241 R CA -0.239 55.872 56.100 0.019 0.000 1.021 241 R CB 0.854 31.164 30.300 0.017 0.000 1.032 241 R HN 0.351 nan 8.270 nan 0.000 0.481 242 V N 6.514 126.435 119.914 0.011 0.000 2.370 242 V HA 0.292 4.410 4.120 -0.003 0.000 0.279 242 V C 0.226 176.321 176.094 0.003 0.000 1.029 242 V CA -0.612 61.693 62.300 0.008 0.000 0.870 242 V CB 1.192 33.023 31.823 0.013 0.000 0.984 242 V HN 0.661 nan 8.190 nan 0.000 0.451 243 L N 4.234 125.455 121.223 -0.003 0.000 2.375 243 L HA 0.594 4.932 4.340 -0.003 0.000 0.268 243 L C 0.069 176.934 176.870 -0.008 0.000 1.058 243 L CA -0.737 54.099 54.840 -0.007 0.000 0.803 243 L CB 1.638 43.689 42.059 -0.014 0.000 1.212 243 L HN 0.763 nan 8.230 nan 0.000 0.451 244 D N -0.030 120.366 120.400 -0.008 0.000 2.440 244 D HA 0.264 4.902 4.640 -0.003 0.000 0.258 244 D C 1.112 177.404 176.300 -0.013 0.000 1.092 244 D CA -0.340 53.656 54.000 -0.008 0.000 1.016 244 D CB 1.047 41.846 40.800 -0.003 0.000 1.141 244 D HN 0.521 nan 8.370 nan 0.000 0.552 245 G N -0.154 108.639 108.800 -0.013 0.000 2.513 245 G HA2 -0.362 3.596 3.960 -0.003 0.000 0.219 245 G HA3 -0.362 3.596 3.960 -0.003 0.000 0.219 245 G C 1.289 176.181 174.900 -0.014 0.000 1.160 245 G CA 0.955 46.045 45.100 -0.016 0.000 0.767 245 G HN 0.520 nan 8.290 nan 0.000 0.571 246 K N 0.230 120.625 120.400 -0.009 0.000 2.057 246 K HA -0.048 4.270 4.320 -0.003 0.000 0.206 246 K C 2.537 179.129 176.600 -0.013 0.000 1.050 246 K CA 1.317 57.599 56.287 -0.009 0.000 0.935 246 K CB -0.119 32.378 32.500 -0.005 0.000 0.715 246 K HN 0.450 nan 8.250 nan 0.000 0.439 247 E N 0.491 120.683 120.200 -0.013 0.000 2.047 247 E HA -0.161 4.187 4.350 -0.003 0.000 0.191 247 E C 2.088 178.675 176.600 -0.021 0.000 0.987 247 E CA 0.967 57.358 56.400 -0.015 0.000 0.799 247 E CB -0.113 29.580 29.700 -0.011 0.000 0.752 247 E HN 0.298 nan 8.360 nan 0.000 0.449 248 A N 1.830 124.635 122.820 -0.024 0.000 1.908 248 A HA -0.255 4.063 4.320 -0.003 0.000 0.218 248 A C 2.105 179.668 177.584 -0.036 0.000 1.181 248 A CA 1.930 53.947 52.037 -0.032 0.000 0.627 248 A CB -0.356 18.621 19.000 -0.039 0.000 0.818 248 A HN 0.023 nan 8.150 nan 0.000 0.445 249 K N 0.299 120.680 120.400 -0.033 0.000 2.057 249 K HA 0.051 4.369 4.320 -0.003 0.000 0.206 249 K C 1.919 178.497 176.600 -0.037 0.000 1.050 249 K CA 1.680 57.944 56.287 -0.039 0.000 0.935 249 K CB -0.620 31.862 32.500 -0.031 0.000 0.715 249 K HN 0.305 nan 8.250 nan 0.000 0.439 250 A N 0.288 123.091 122.820 -0.028 0.000 1.969 250 A HA -0.069 4.250 4.320 -0.003 0.000 0.218 250 A C 2.041 179.609 177.584 -0.027 0.000 1.169 250 A CA 1.707 53.729 52.037 -0.025 0.000 0.635 250 A CB -0.692 18.297 19.000 -0.018 0.000 0.810 250 A HN 0.292 nan 8.150 nan 0.000 0.445 251 V N -4.000 115.897 119.914 -0.029 0.000 3.649 251 V HA 0.503 4.621 4.120 -0.003 0.000 0.275 251 V C 1.402 177.475 176.094 -0.035 0.000 1.281 251 V CA 0.846 63.128 62.300 -0.030 0.000 1.143 251 V CB -0.737 31.068 31.823 -0.030 0.000 0.892 251 V HN 1.436 nan 8.190 nan 0.000 0.441 252 G N 0.536 109.311 108.800 -0.041 0.000 2.176 252 G HA2 -0.298 3.660 3.960 -0.003 0.000 0.253 252 G HA3 -0.298 3.660 3.960 -0.003 0.000 0.253 252 G C 0.485 175.356 174.900 -0.047 0.000 0.979 252 G CA 0.478 45.550 45.100 -0.047 0.000 0.641 252 G HN 0.637 nan 8.290 nan 0.000 0.530 253 L N 1.044 122.240 121.223 -0.045 0.000 2.127 253 L HA 0.328 4.666 4.340 -0.003 0.000 0.211 253 L C 1.489 178.329 176.870 -0.050 0.000 1.089 253 L CA 2.296 57.109 54.840 -0.045 0.000 0.757 253 L CB -0.085 41.947 42.059 -0.045 0.000 0.899 253 L HN 0.720 nan 8.230 nan 0.000 0.434 254 I N -4.900 115.637 120.570 -0.054 0.000 2.828 254 I HA 0.391 4.559 4.170 -0.003 0.000 0.302 254 I C 0.714 176.781 176.117 -0.084 0.000 1.101 254 I CA -0.034 61.233 61.300 -0.055 0.000 1.031 254 I CB 1.892 39.863 38.000 -0.048 0.000 1.231 254 I HN -0.078 nan 8.210 nan 0.000 0.427 255 S N 1.211 116.843 115.700 -0.112 0.000 2.535 255 S HA 0.293 4.761 4.470 -0.003 0.000 0.214 255 S C 0.260 174.515 174.600 -0.575 0.000 0.980 255 S CA 0.014 58.044 58.200 -0.284 0.000 0.907 255 S CB -0.343 62.696 63.200 -0.269 0.000 0.790 255 S HN 0.766 nan 8.310 nan 0.000 0.510 256 H N 0.132 119.193 119.070 -0.014 0.000 2.966 256 H HA 0.496 5.050 4.556 -0.003 0.000 0.347 256 H C -1.647 173.668 175.328 -0.021 0.000 1.048 256 H CA -0.559 55.480 56.048 -0.016 0.000 1.295 256 H CB 1.796 31.547 29.762 -0.018 0.000 1.744 256 H HN 0.128 nan 8.280 nan 0.000 0.513 257 V N 5.847 125.811 119.914 0.083 0.000 2.398 257 V HA 0.456 4.574 4.120 -0.003 0.000 0.286 257 V C -0.670 175.450 176.094 0.043 0.000 1.026 257 V CA -0.386 61.939 62.300 0.041 0.000 0.868 257 V CB 0.864 32.696 31.823 0.014 0.000 0.982 257 V HN 0.526 nan 8.190 nan 0.000 0.443 258 L N 4.273 125.514 121.223 0.030 0.000 2.304 258 L HA 0.681 5.019 4.340 -0.003 0.000 0.268 258 L C -0.442 176.436 176.870 0.014 0.000 1.010 258 L CA -0.888 53.964 54.840 0.019 0.000 0.813 258 L CB 1.661 43.727 42.059 0.013 0.000 1.315 258 L HN 0.546 nan 8.230 nan 0.000 0.445 259 E N 1.032 121.238 120.200 0.010 0.000 2.081 259 E HA 0.161 4.509 4.350 -0.003 0.000 0.281 259 E C -0.682 175.925 176.600 0.011 0.000 0.986 259 E CA -0.599 55.807 56.400 0.009 0.000 0.796 259 E CB 0.978 30.682 29.700 0.006 0.000 1.085 259 E HN 0.270 nan 8.360 nan 0.000 0.398 260 Q N 3.077 122.885 119.800 0.014 0.000 2.304 260 Q HA 0.023 4.361 4.340 -0.003 0.000 0.301 260 Q C -0.475 175.535 176.000 0.016 0.000 1.063 260 Q CA 0.411 56.225 55.803 0.018 0.000 0.947 260 Q CB 0.313 29.062 28.738 0.019 0.000 1.201 260 Q HN 0.661 nan 8.270 nan 0.000 0.389 261 N N 0.861 119.573 118.700 0.020 0.000 2.566 261 N HA 0.097 4.835 4.740 -0.003 0.000 0.299 261 N C 0.248 175.769 175.510 0.017 0.000 1.277 261 N CA 0.169 53.229 53.050 0.017 0.000 0.965 261 N CB 0.042 38.541 38.487 0.020 0.000 1.142 261 N HN 0.660 nan 8.380 nan 0.000 0.596 262 Q N -2.214 117.595 119.800 0.015 0.000 2.230 262 Q HA 0.031 4.369 4.340 -0.003 0.000 0.202 262 Q C 0.705 176.713 176.000 0.015 0.000 0.963 262 Q CA 0.969 56.780 55.803 0.013 0.000 0.866 262 Q CB -0.116 28.628 28.738 0.010 0.000 0.931 262 Q HN 0.558 nan 8.270 nan 0.000 0.452 263 E N 0.683 120.895 120.200 0.021 0.000 2.479 263 E HA 0.067 4.415 4.350 -0.003 0.000 0.193 263 E C 0.560 177.175 176.600 0.025 0.000 1.049 263 E CA 0.482 56.896 56.400 0.022 0.000 0.870 263 E CB 0.259 29.976 29.700 0.029 0.000 0.944 263 E HN 0.573 nan 8.360 nan 0.000 0.492 264 G N 3.011 111.828 108.800 0.029 0.000 2.246 264 G HA2 -0.254 3.704 3.960 -0.003 0.000 0.273 264 G HA3 -0.254 3.704 3.960 -0.003 0.000 0.273 264 G C 0.118 175.048 174.900 0.051 0.000 1.055 264 G CA 0.673 45.793 45.100 0.034 0.000 0.851 264 G HN 0.396 nan 8.290 nan 0.000 0.500 265 D N -1.874 118.567 120.400 0.069 0.000 2.673 265 D HA 0.493 5.131 4.640 -0.003 0.000 0.278 265 D C 1.551 177.931 176.300 0.134 0.000 1.393 265 D CA 0.785 54.857 54.000 0.120 0.000 0.805 265 D CB -0.214 40.673 40.800 0.145 0.000 1.110 265 D HN 0.578 nan 8.370 nan 0.000 0.476 266 A N 1.042 123.909 122.820 0.078 0.000 1.908 266 A HA 0.039 4.357 4.320 -0.003 0.000 0.218 266 A C 2.386 179.996 177.584 0.043 0.000 1.181 266 A CA 2.105 54.170 52.037 0.047 0.000 0.627 266 A CB -0.700 18.317 19.000 0.027 0.000 0.818 266 A HN 0.404 nan 8.150 nan 0.000 0.445 267 A N -1.423 121.436 122.820 0.066 0.000 1.902 267 A HA -0.133 4.186 4.320 -0.003 0.000 0.217 267 A C 2.156 179.788 177.584 0.080 0.000 1.181 267 A CA 1.758 53.830 52.037 0.058 0.000 0.623 267 A CB -0.864 18.174 19.000 0.063 0.000 0.818 267 A HN 0.772 nan 8.150 nan 0.000 0.443 268 Y N 0.736 121.044 120.300 0.014 0.000 2.165 268 Y HA -0.217 4.331 4.550 -0.003 0.000 0.286 268 Y C 2.441 178.334 175.900 -0.012 0.000 1.155 268 Y CA 1.996 60.103 58.100 0.013 0.000 1.164 268 Y CB -0.200 38.275 38.460 0.025 0.000 0.978 268 Y HN 0.181 nan 8.280 nan 0.000 0.513 269 R N 0.569 120.982 120.500 -0.145 0.000 2.073 269 R HA -0.156 4.182 4.340 -0.003 0.000 0.234 269 R C 2.189 178.350 176.300 -0.230 0.000 1.134 269 R CA 1.659 57.619 56.100 -0.234 0.000 0.952 269 R CB -0.803 29.448 30.300 -0.082 0.000 0.850 269 R HN 0.254 nan 8.270 nan 0.000 0.433 270 K N 1.130 121.438 120.400 -0.154 0.000 2.026 270 K HA -0.039 4.280 4.320 -0.003 0.000 0.208 270 K C 1.924 178.398 176.600 -0.210 0.000 1.048 270 K CA 1.767 57.953 56.287 -0.169 0.000 0.929 270 K CB -0.554 31.869 32.500 -0.127 0.000 0.713 270 K HN 0.107 nan 8.250 nan 0.000 0.439 271 A N 0.937 123.649 122.820 -0.180 0.000 1.892 271 A HA -0.160 4.158 4.320 -0.003 0.000 0.218 271 A C 2.321 179.753 177.584 -0.254 0.000 1.188 271 A CA 1.876 53.811 52.037 -0.169 0.000 0.631 271 A CB -0.879 18.079 19.000 -0.070 0.000 0.822 271 A HN 0.355 nan 8.150 nan 0.000 0.447 272 L N -0.799 120.206 121.223 -0.364 0.000 2.012 272 L HA -0.255 4.084 4.340 -0.003 0.000 0.210 272 L C 2.474 179.181 176.870 -0.272 0.000 1.073 272 L CA 2.031 56.660 54.840 -0.353 0.000 0.748 272 L CB -0.614 41.157 42.059 -0.478 0.000 0.891 272 L HN 0.525 nan 8.230 nan 0.000 0.431 273 D N -0.093 120.150 120.400 -0.261 0.000 2.097 273 D HA -0.233 4.405 4.640 -0.003 0.000 0.195 273 D C 2.066 178.196 176.300 -0.283 0.000 0.989 273 D CA 1.000 54.863 54.000 -0.228 0.000 0.827 273 D CB 0.040 40.720 40.800 -0.200 0.000 0.966 273 D HN 0.083 nan 8.370 nan 0.000 0.456 274 L N 0.269 121.286 121.223 -0.343 0.000 2.083 274 L HA 0.021 4.359 4.340 -0.003 0.000 0.209 274 L C 2.136 178.521 176.870 -0.808 0.000 1.083 274 L CA 1.933 56.476 54.840 -0.495 0.000 0.752 274 L CB -0.958 40.852 42.059 -0.416 0.000 0.899 274 L HN 0.112 nan 8.230 nan 0.000 0.433 275 A N -0.384 122.097 122.820 -0.566 0.000 1.858 275 A HA -0.239 4.080 4.320 -0.003 0.000 0.216 275 A C 2.405 179.797 177.584 -0.320 0.000 1.190 275 A CA 1.844 53.598 52.037 -0.471 0.000 0.617 275 A CB -0.596 18.282 19.000 -0.204 0.000 0.827 275 A HN 0.474 nan 8.150 nan 0.000 0.443 276 R N -0.680 119.686 120.500 -0.223 0.000 2.139 276 R HA -0.193 4.146 4.340 -0.003 0.000 0.243 276 R C 2.135 178.379 176.300 -0.093 0.000 1.145 276 R CA 1.546 57.575 56.100 -0.118 0.000 0.976 276 R CB -0.311 29.925 30.300 -0.107 0.000 0.866 276 R HN 0.768 nan 8.270 nan 0.000 0.449 277 E N -0.153 119.932 120.200 -0.192 0.000 2.333 277 E HA -0.144 4.205 4.350 -0.003 0.000 0.198 277 E C 1.201 177.884 176.600 0.139 0.000 1.007 277 E CA 0.863 57.208 56.400 -0.092 0.000 0.845 277 E CB 0.081 29.665 29.700 -0.194 0.000 0.766 277 E HN 0.413 nan 8.360 nan 0.000 0.507 278 F N -0.981 118.977 119.950 0.013 0.000 2.505 278 F HA -0.023 4.503 4.527 -0.002 0.000 0.289 278 F C 1.701 177.525 175.800 0.040 0.000 1.101 278 F CA -0.685 57.331 58.000 0.027 0.000 1.446 278 F CB 0.182 39.195 39.000 0.021 0.000 1.123 278 F HN 0.015 nan 8.300 nan 0.000 0.564 279 L N 1.075 122.420 121.223 0.203 0.000 2.103 279 L HA -0.201 4.137 4.340 -0.003 0.000 0.215 279 L C -0.790 176.162 176.870 0.136 0.000 1.080 279 L CA 2.044 56.966 54.840 0.137 0.000 0.764 279 L CB -2.224 39.879 42.059 0.074 0.000 0.890 279 L HN -0.009 nan 8.230 nan 0.000 0.435 280 P HA -0.041 nan 4.420 nan 0.000 0.242 280 P C 0.195 177.635 177.300 0.233 0.000 1.197 280 P CA 0.415 63.592 63.100 0.129 0.000 0.765 280 P CB 0.175 31.928 31.700 0.087 0.000 0.936 281 Q N -0.457 119.490 119.800 0.245 0.000 2.212 281 Q HA 0.552 4.891 4.340 -0.003 0.000 0.238 281 Q C 0.795 176.931 176.000 0.227 0.000 0.955 281 Q CA -0.408 55.555 55.803 0.267 0.000 0.906 281 Q CB 0.120 28.936 28.738 0.130 0.000 1.215 281 Q HN -0.026 nan 8.270 nan 0.000 0.478 282 G N 1.960 110.718 108.800 -0.070 0.000 2.255 282 G HA2 0.106 4.064 3.960 -0.003 0.000 0.267 282 G HA3 0.106 4.064 3.960 -0.003 0.000 0.267 282 G C -1.826 172.985 174.900 -0.149 0.000 1.177 282 G CA -0.798 44.059 45.100 -0.404 0.000 1.027 282 G HN 0.482 nan 8.290 nan 0.000 0.437 283 P HA -0.175 nan 4.420 nan 0.000 0.216 283 P C 2.078 179.342 177.300 -0.060 0.000 1.157 283 P CA 0.730 63.816 63.100 -0.024 0.000 0.880 283 P CB 0.206 31.913 31.700 0.012 0.000 0.791 284 V N -0.099 119.759 119.914 -0.093 0.000 2.358 284 V HA -0.230 3.888 4.120 -0.003 0.000 0.246 284 V C 2.480 178.504 176.094 -0.116 0.000 1.047 284 V CA 2.184 64.426 62.300 -0.096 0.000 1.035 284 V CB -1.837 29.921 31.823 -0.109 0.000 0.658 284 V HN 0.106 nan 8.190 nan 0.000 0.452 285 A N -0.378 122.347 122.820 -0.158 0.000 1.933 285 A HA -0.197 4.121 4.320 -0.003 0.000 0.218 285 A C 2.247 179.762 177.584 -0.114 0.000 1.175 285 A CA 1.908 53.851 52.037 -0.158 0.000 0.628 285 A CB -0.439 18.444 19.000 -0.195 0.000 0.814 285 A HN 0.405 nan 8.150 nan 0.000 0.444 286 M N -0.554 118.986 119.600 -0.101 0.000 2.117 286 M HA -0.108 4.370 4.480 -0.003 0.000 0.262 286 M C 2.241 178.493 176.300 -0.079 0.000 1.065 286 M CA 1.471 56.715 55.300 -0.092 0.000 1.114 286 M CB -1.112 31.443 32.600 -0.076 0.000 1.361 286 M HN 0.429 nan 8.290 nan 0.000 0.408 287 R N 0.087 120.550 120.500 -0.062 0.000 2.066 287 R HA -0.089 4.250 4.340 -0.003 0.000 0.232 287 R C 2.182 178.454 176.300 -0.047 0.000 1.131 287 R CA 1.732 57.804 56.100 -0.047 0.000 0.955 287 R CB -0.733 29.546 30.300 -0.035 0.000 0.851 287 R HN 0.448 nan 8.270 nan 0.000 0.432 288 V N -1.889 117.992 119.914 -0.056 0.000 2.809 288 V HA 0.052 4.170 4.120 -0.003 0.000 0.256 288 V C 2.162 178.232 176.094 -0.041 0.000 1.080 288 V CA 1.479 63.751 62.300 -0.047 0.000 1.102 288 V CB -0.511 31.277 31.823 -0.058 0.000 0.705 288 V HN 0.209 nan 8.190 nan 0.000 0.475 289 A N 0.927 123.715 122.820 -0.053 0.000 1.898 289 A HA -0.138 4.180 4.320 -0.003 0.000 0.216 289 A C 2.368 179.925 177.584 -0.045 0.000 1.181 289 A CA 1.989 53.998 52.037 -0.046 0.000 0.620 289 A CB -0.538 18.424 19.000 -0.064 0.000 0.819 289 A HN 0.616 nan 8.150 nan 0.000 0.442 290 K N -0.076 120.293 120.400 -0.053 0.000 2.026 290 K HA -0.075 4.243 4.320 -0.003 0.000 0.208 290 K C 1.849 178.431 176.600 -0.029 0.000 1.048 290 K CA 1.464 57.723 56.287 -0.046 0.000 0.929 290 K CB -0.366 32.107 32.500 -0.045 0.000 0.713 290 K HN 0.452 nan 8.250 nan 0.000 0.439 291 L N 0.486 121.694 121.223 -0.025 0.000 2.042 291 L HA -0.176 4.162 4.340 -0.003 0.000 0.210 291 L C 2.681 179.543 176.870 -0.013 0.000 1.076 291 L CA 1.309 56.139 54.840 -0.017 0.000 0.749 291 L CB -0.653 41.397 42.059 -0.016 0.000 0.893 291 L HN 0.327 nan 8.230 nan 0.000 0.432 292 A N 0.191 123.003 122.820 -0.013 0.000 1.930 292 A HA -0.142 4.176 4.320 -0.003 0.000 0.217 292 A C 2.215 179.793 177.584 -0.009 0.000 1.175 292 A CA 1.386 53.420 52.037 -0.006 0.000 0.627 292 A CB -0.527 18.474 19.000 0.002 0.000 0.815 292 A HN 0.342 nan 8.150 nan 0.000 0.443 293 I N -0.334 120.227 120.570 -0.015 0.000 2.193 293 I HA -0.219 3.949 4.170 -0.003 0.000 0.240 293 I C 2.256 178.364 176.117 -0.014 0.000 1.084 293 I CA 1.188 62.478 61.300 -0.016 0.000 1.365 293 I CB -0.490 37.496 38.000 -0.024 0.000 1.064 293 I HN 0.264 nan 8.210 nan 0.000 0.410 294 N N 0.775 119.466 118.700 -0.014 0.000 2.069 294 N HA -0.205 4.533 4.740 -0.003 0.000 0.191 294 N C 1.892 177.397 175.510 -0.009 0.000 1.031 294 N CA 1.471 54.514 53.050 -0.011 0.000 0.852 294 N CB -0.340 38.140 38.487 -0.010 0.000 1.018 294 N HN 0.418 nan 8.380 nan 0.000 0.423 295 Q N -0.397 119.398 119.800 -0.008 0.000 2.046 295 Q HA 0.011 4.349 4.340 -0.003 0.000 0.200 295 Q C 2.184 178.180 176.000 -0.006 0.000 0.975 295 Q CA 1.397 57.196 55.803 -0.007 0.000 0.836 295 Q CB -0.382 28.353 28.738 -0.006 0.000 0.896 295 Q HN 0.418 nan 8.270 nan 0.000 0.428 296 G N 0.661 109.457 108.800 -0.007 0.000 2.422 296 G HA2 -0.237 3.721 3.960 -0.003 0.000 0.218 296 G HA3 -0.237 3.721 3.960 -0.003 0.000 0.218 296 G C 1.373 176.268 174.900 -0.008 0.000 1.146 296 G CA 0.625 45.721 45.100 -0.007 0.000 0.769 296 G HN 0.153 nan 8.290 nan 0.000 0.547 297 M N 0.612 120.207 119.600 -0.009 0.000 2.279 297 M HA 0.011 4.489 4.480 -0.003 0.000 0.264 297 M C 1.496 177.791 176.300 -0.009 0.000 1.062 297 M CA 0.892 56.187 55.300 -0.009 0.000 1.099 297 M CB -0.444 32.150 32.600 -0.010 0.000 1.394 297 M HN 0.142 nan 8.290 nan 0.000 0.426 298 E N 0.779 120.975 120.200 -0.008 0.000 2.419 298 E HA 0.173 4.521 4.350 -0.003 0.000 0.190 298 E C 0.313 176.909 176.600 -0.006 0.000 1.040 298 E CA 0.020 56.416 56.400 -0.007 0.000 0.900 298 E CB -0.010 29.686 29.700 -0.007 0.000 1.054 298 E HN 0.362 nan 8.360 nan 0.000 0.462 299 V N -2.413 117.498 119.914 -0.006 0.000 3.182 299 V HA 0.388 4.506 4.120 -0.003 0.000 0.308 299 V C -0.156 175.934 176.094 -0.006 0.000 1.240 299 V CA -1.423 60.874 62.300 -0.006 0.000 1.063 299 V CB 1.870 33.690 31.823 -0.005 0.000 1.076 299 V HN 0.024 nan 8.190 nan 0.000 0.446 300 D N 0.601 120.997 120.400 -0.006 0.000 2.378 300 D HA 0.002 4.641 4.640 -0.003 0.000 0.238 300 D C 1.071 177.367 176.300 -0.007 0.000 1.180 300 D CA -0.362 53.635 54.000 -0.006 0.000 0.895 300 D CB 1.647 42.444 40.800 -0.006 0.000 1.192 300 D HN 0.563 nan 8.370 nan 0.000 0.438 301 L N 2.720 123.938 121.223 -0.008 0.000 2.043 301 L HA -0.216 4.123 4.340 -0.003 0.000 0.212 301 L C 2.195 179.060 176.870 -0.010 0.000 1.075 301 L CA 1.477 56.312 54.840 -0.009 0.000 0.752 301 L CB -0.601 41.452 42.059 -0.010 0.000 0.891 301 L HN 0.497 nan 8.230 nan 0.000 0.432 302 V N -0.820 119.089 119.914 -0.009 0.000 2.343 302 V HA -0.298 3.821 4.120 -0.003 0.000 0.247 302 V C 2.450 178.539 176.094 -0.009 0.000 1.051 302 V CA 2.200 64.494 62.300 -0.010 0.000 1.036 302 V CB -1.038 30.780 31.823 -0.009 0.000 0.654 302 V HN 0.542 nan 8.190 nan 0.000 0.451 303 T N 0.274 114.823 114.554 -0.007 0.000 2.788 303 T HA -0.102 4.246 4.350 -0.003 0.000 0.268 303 T C 1.924 176.620 174.700 -0.005 0.000 1.044 303 T CA 1.427 63.524 62.100 -0.006 0.000 1.139 303 T CB -0.628 68.237 68.868 -0.005 0.000 0.867 303 T HN 0.621 nan 8.240 nan 0.000 0.454 304 G N 1.469 110.266 108.800 -0.006 0.000 2.442 304 G HA2 -0.145 3.813 3.960 -0.003 0.000 0.219 304 G HA3 -0.145 3.813 3.960 -0.003 0.000 0.219 304 G C 1.474 176.371 174.900 -0.006 0.000 1.141 304 G CA 0.491 45.587 45.100 -0.006 0.000 0.763 304 G HN 0.445 nan 8.290 nan 0.000 0.554 305 L N 0.545 121.763 121.223 -0.009 0.000 2.083 305 L HA -0.038 4.300 4.340 -0.003 0.000 0.209 305 L C 3.389 180.253 176.870 -0.010 0.000 1.083 305 L CA 0.946 55.778 54.840 -0.013 0.000 0.752 305 L CB -0.384 41.664 42.059 -0.018 0.000 0.899 305 L HN 0.308 nan 8.230 nan 0.000 0.433 306 A N 0.200 123.016 122.820 -0.007 0.000 1.933 306 A HA -0.154 4.164 4.320 -0.003 0.000 0.218 306 A C 2.209 179.795 177.584 0.003 0.000 1.175 306 A CA 1.367 53.402 52.037 -0.003 0.000 0.628 306 A CB -0.579 18.419 19.000 -0.004 0.000 0.814 306 A HN 0.357 nan 8.150 nan 0.000 0.444 307 I N -0.713 119.858 120.570 0.003 0.000 2.315 307 I HA -0.226 3.942 4.170 -0.003 0.000 0.248 307 I C 2.530 178.656 176.117 0.016 0.000 1.117 307 I CA 1.621 62.925 61.300 0.007 0.000 1.404 307 I CB -0.244 37.757 38.000 0.002 0.000 1.071 307 I HN 0.545 nan 8.210 nan 0.000 0.419 308 E N 1.231 121.440 120.200 0.015 0.000 2.077 308 E HA -0.305 4.043 4.350 -0.003 0.000 0.193 308 E C 2.103 178.740 176.600 0.061 0.000 0.989 308 E CA 1.492 57.911 56.400 0.031 0.000 0.800 308 E CB -0.030 29.678 29.700 0.014 0.000 0.746 308 E HN 0.456 nan 8.360 nan 0.000 0.452 309 E N -0.015 120.206 120.200 0.035 0.000 2.058 309 E HA -0.242 4.107 4.350 -0.003 0.000 0.194 309 E C 1.950 178.598 176.600 0.081 0.000 0.997 309 E CA 1.209 57.637 56.400 0.046 0.000 0.801 309 E CB -0.205 29.500 29.700 0.008 0.000 0.746 309 E HN 0.344 nan 8.360 nan 0.000 0.450 310 A N 0.296 123.144 122.820 0.048 0.000 1.933 310 A HA -0.188 4.131 4.320 -0.003 0.000 0.218 310 A C 2.440 180.046 177.584 0.036 0.000 1.175 310 A CA 1.454 53.514 52.037 0.037 0.000 0.628 310 A CB -0.781 18.230 19.000 0.018 0.000 0.814 310 A HN 0.528 nan 8.150 nan 0.000 0.444 311 C N -2.759 116.566 119.300 0.041 0.000 2.486 311 C HA 0.005 4.463 4.460 -0.003 0.000 0.279 311 C C 2.442 177.442 174.990 0.015 0.000 1.302 311 C CA 0.835 59.864 59.018 0.017 0.000 1.720 311 C CB -1.485 26.263 27.740 0.013 0.000 2.030 311 C HN 0.725 nan 8.230 nan 0.000 0.490 312 Y N 2.258 122.539 120.300 -0.032 0.000 2.165 312 Y HA -0.172 4.376 4.550 -0.002 0.000 0.286 312 Y C 2.515 178.395 175.900 -0.033 0.000 1.155 312 Y CA 1.692 59.771 58.100 -0.035 0.000 1.164 312 Y CB -0.487 37.953 38.460 -0.032 0.000 0.978 312 Y HN 0.242 nan 8.280 nan 0.000 0.513 313 A N -0.027 122.877 122.820 0.139 0.000 2.032 313 A HA -0.281 4.037 4.320 -0.003 0.000 0.221 313 A C 2.022 179.585 177.584 -0.034 0.000 1.165 313 A CA 2.009 54.090 52.037 0.073 0.000 0.645 313 A CB -0.679 18.363 19.000 0.069 0.000 0.807 313 A HN 0.703 nan 8.150 nan 0.000 0.453 314 Q N -0.884 118.879 119.800 -0.063 0.000 2.369 314 Q HA -0.081 4.258 4.340 -0.003 0.000 0.206 314 Q C 1.988 177.908 176.000 -0.133 0.000 0.963 314 Q CA 1.477 57.233 55.803 -0.079 0.000 0.894 314 Q CB -0.176 28.526 28.738 -0.061 0.000 0.965 314 Q HN 0.912 nan 8.270 nan 0.000 0.475 315 T N -2.520 111.897 114.554 -0.230 0.000 3.051 315 T HA 0.104 4.453 4.350 -0.003 0.000 0.255 315 T C 1.785 176.335 174.700 -0.249 0.000 1.085 315 T CA -0.030 61.902 62.100 -0.281 0.000 1.109 315 T CB -0.064 68.542 68.868 -0.437 0.000 0.921 315 T HN 0.101 nan 8.240 nan 0.000 0.488 316 I N 2.459 122.896 120.570 -0.221 0.000 2.127 316 I HA -0.027 4.141 4.170 -0.003 0.000 0.241 316 I C -0.533 175.542 176.117 -0.070 0.000 1.075 316 I CA 1.071 62.299 61.300 -0.119 0.000 1.334 316 I CB -1.015 36.966 38.000 -0.032 0.000 1.040 316 I HN 0.234 nan 8.210 nan 0.000 0.405 317 P HA 0.040 nan 4.420 nan 0.000 0.253 317 P C -0.128 177.148 177.300 -0.041 0.000 1.508 317 P CA 0.400 63.478 63.100 -0.036 0.000 0.883 317 P CB -0.733 30.951 31.700 -0.026 0.000 1.519 318 T N -3.335 111.183 114.554 -0.061 0.000 2.867 318 T HA 0.344 4.692 4.350 -0.003 0.000 0.282 318 T C 1.183 175.861 174.700 -0.037 0.000 1.000 318 T CA -0.722 61.343 62.100 -0.058 0.000 1.042 318 T CB 2.047 70.857 68.868 -0.096 0.000 0.973 318 T HN -0.140 nan 8.240 nan 0.000 0.465 319 K N 1.036 121.428 120.400 -0.014 0.000 2.097 319 K HA -0.108 4.210 4.320 -0.003 0.000 0.206 319 K C 1.555 178.176 176.600 0.034 0.000 1.049 319 K CA 1.443 57.739 56.287 0.015 0.000 0.933 319 K CB -0.123 32.394 32.500 0.028 0.000 0.717 319 K HN 0.594 nan 8.250 nan 0.000 0.442 320 D N 0.635 121.041 120.400 0.009 0.000 2.133 320 D HA -0.187 4.451 4.640 -0.003 0.000 0.195 320 D C 1.851 178.130 176.300 -0.035 0.000 0.997 320 D CA 1.042 55.043 54.000 0.003 0.000 0.840 320 D CB -0.127 40.538 40.800 -0.225 0.000 0.947 320 D HN 0.166 nan 8.370 nan 0.000 0.452 321 R N 0.368 120.813 120.500 -0.091 0.000 2.096 321 R HA -0.122 4.216 4.340 -0.003 0.000 0.240 321 R C 2.433 178.742 176.300 0.015 0.000 1.139 321 R CA 1.072 57.125 56.100 -0.078 0.000 0.952 321 R CB -0.303 29.938 30.300 -0.098 0.000 0.854 321 R HN 0.195 nan 8.270 nan 0.000 0.436 322 L N 0.242 121.484 121.223 0.031 0.000 2.093 322 L HA -0.115 4.223 4.340 -0.003 0.000 0.208 322 L C 2.533 179.467 176.870 0.106 0.000 1.085 322 L CA 1.203 56.077 54.840 0.056 0.000 0.755 322 L CB -0.520 41.562 42.059 0.040 0.000 0.904 322 L HN 0.259 nan 8.230 nan 0.000 0.435 323 E N 1.066 121.356 120.200 0.149 0.000 2.204 323 E HA -0.149 4.199 4.350 -0.003 0.000 0.195 323 E C 2.051 178.816 176.600 0.274 0.000 0.990 323 E CA 1.437 57.954 56.400 0.194 0.000 0.821 323 E CB -0.352 29.491 29.700 0.240 0.000 0.750 323 E HN 0.321 nan 8.360 nan 0.000 0.477 324 G N 0.684 109.717 108.800 0.390 0.000 2.404 324 G HA2 -0.191 3.767 3.960 -0.003 0.000 0.215 324 G HA3 -0.191 3.767 3.960 -0.003 0.000 0.215 324 G C 1.618 176.704 174.900 0.310 0.000 1.174 324 G CA 0.889 46.257 45.100 0.446 0.000 0.780 324 G HN 0.323 nan 8.290 nan 0.000 0.537 325 L N -0.348 120.976 121.223 0.167 0.000 2.093 325 L HA 0.058 4.396 4.340 -0.003 0.000 0.208 325 L C 2.570 179.536 176.870 0.161 0.000 1.085 325 L CA 0.361 55.275 54.840 0.122 0.000 0.755 325 L CB -0.360 41.735 42.059 0.061 0.000 0.904 325 L HN 0.203 nan 8.230 nan 0.000 0.435 326 L N -0.168 121.137 121.223 0.137 0.000 2.551 326 L HA 0.017 4.355 4.340 -0.003 0.000 0.228 326 L C 2.220 179.151 176.870 0.102 0.000 1.153 326 L CA 1.218 56.119 54.840 0.102 0.000 0.851 326 L CB -0.377 41.727 42.059 0.074 0.000 0.959 326 L HN 0.107 nan 8.230 nan 0.000 0.451 327 A N -1.649 121.265 122.820 0.158 0.000 1.956 327 A HA 0.058 4.376 4.320 -0.003 0.000 0.212 327 A C 1.761 179.362 177.584 0.028 0.000 1.188 327 A CA 0.586 52.665 52.037 0.070 0.000 0.675 327 A CB -0.571 18.450 19.000 0.036 0.000 0.845 327 A HN 0.358 nan 8.150 nan 0.000 0.455 328 F N 0.472 120.427 119.950 0.008 0.000 2.512 328 F HA 0.071 4.596 4.527 -0.002 0.000 0.296 328 F C 2.237 178.043 175.800 0.009 0.000 1.110 328 F CA 1.254 59.261 58.000 0.010 0.000 1.446 328 F CB 0.216 39.229 39.000 0.023 0.000 1.092 328 F HN 0.163 nan 8.300 nan 0.000 0.554 329 K N 1.311 121.818 120.400 0.178 0.000 2.167 329 K HA -0.083 4.235 4.320 -0.003 0.000 0.203 329 K C 0.843 177.475 176.600 0.052 0.000 1.052 329 K CA 1.328 57.675 56.287 0.101 0.000 0.956 329 K CB -0.115 32.436 32.500 0.085 0.000 0.735 329 K HN 0.300 nan 8.250 nan 0.000 0.451 330 E N 1.343 121.563 120.200 0.034 0.000 2.444 330 E HA 0.038 4.386 4.350 -0.003 0.000 0.191 330 E C -0.572 176.009 176.600 -0.031 0.000 1.041 330 E CA -0.210 56.190 56.400 0.001 0.000 0.883 330 E CB 0.343 30.042 29.700 -0.002 0.000 1.024 330 E HN 0.083 nan 8.360 nan 0.000 0.470 331 K N 1.183 121.557 120.400 -0.045 0.000 3.490 331 K HA -0.227 4.091 4.320 -0.003 0.000 0.273 331 K C -0.452 176.067 176.600 -0.134 0.000 0.916 331 K CA 0.966 57.196 56.287 -0.095 0.000 0.718 331 K CB -1.870 30.597 32.500 -0.055 0.000 1.477 331 K HN 0.480 nan 8.250 nan 0.000 0.452 332 R N -1.998 118.391 120.500 -0.185 0.000 2.707 332 R HA 0.563 4.901 4.340 -0.003 0.000 0.272 332 R C -3.126 173.019 176.300 -0.259 0.000 1.011 332 R CA -2.345 53.648 56.100 -0.178 0.000 0.893 332 R CB 1.189 31.422 30.300 -0.112 0.000 1.233 332 R HN -0.255 nan 8.270 nan 0.000 0.464 333 P HA 0.167 nan 4.420 nan 0.000 0.271 333 P C -2.361 174.793 177.300 -0.244 0.000 1.233 333 P CA -0.971 61.983 63.100 -0.243 0.000 0.764 333 P CB 0.192 31.791 31.700 -0.168 0.000 0.825 334 P HA 0.073 nan 4.420 nan 0.000 0.267 334 P C -0.078 176.941 177.300 -0.468 0.000 1.201 334 P CA 0.290 63.127 63.100 -0.439 0.000 0.775 334 P CB 0.570 31.797 31.700 -0.789 0.000 0.854 335 R N 1.916 122.210 120.500 -0.342 0.000 2.989 335 R HA 0.219 4.557 4.340 -0.003 0.000 0.340 335 R C -0.205 176.065 176.300 -0.049 0.000 1.205 335 R CA -0.449 55.545 56.100 -0.176 0.000 1.235 335 R CB -0.113 30.139 30.300 -0.079 0.000 1.394 335 R HN 0.578 nan 8.270 nan 0.000 0.598 336 Y N 1.180 121.499 120.300 0.030 0.000 2.903 336 Y HA -0.223 4.325 4.550 -0.002 0.000 0.338 336 Y C 1.406 177.318 175.900 0.020 0.000 1.265 336 Y CA 0.375 58.490 58.100 0.026 0.000 1.532 336 Y CB 0.607 39.085 38.460 0.030 0.000 1.293 336 Y HN 0.132 nan 8.280 nan 0.000 0.609 337 K N 1.221 121.736 120.400 0.191 0.000 2.438 337 K HA 0.231 4.549 4.320 -0.003 0.000 0.206 337 K C 0.786 177.429 176.600 0.071 0.000 1.081 337 K CA 0.422 56.771 56.287 0.103 0.000 1.053 337 K CB 1.288 33.831 32.500 0.072 0.000 0.908 337 K HN 0.971 nan 8.250 nan 0.000 0.556 338 G N 2.197 111.034 108.800 0.061 0.000 2.171 338 G HA2 -0.235 3.724 3.960 -0.003 0.000 0.238 338 G HA3 -0.235 3.724 3.960 -0.003 0.000 0.238 338 G C -0.422 174.476 174.900 -0.003 0.000 1.039 338 G CA 0.085 45.192 45.100 0.013 0.000 0.759 338 G HN 0.316 nan 8.290 nan 0.000 0.501 339 E N 0.000 120.200 120.200 -0.000 0.000 2.725 339 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 339 E CA 0.000 56.396 56.400 -0.006 0.000 0.976 339 E CB 0.000 29.707 29.700 0.012 0.000 0.812 339 E HN 0.000 nan 8.360 nan 0.000 0.440