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 3h3l_1_B DATA FIRST_RESID 37 DATA SEQUENCE QTQALDSDGI PTGGEWITXF DGKTLNGWRG YCRQDVPLGW VVEDGSITYK DATA SEQUENCE GSDNXXXXXF GDLIYDKKFK NFVFEIEWKI DKAGNSGIFY TAQEIEGTPI DATA SEQUENCE YYSSPEYQLL DNENXPDAWE GCDGNRQAGA VYDXIXPDPQ PVKPYGNWNK DATA SEQUENCE TRIVVYNQRV IHYXNDVKIL EFQFGTPVWR ALVDHSKFSK FSTSPEKCPE DATA SEQUENCE AYDLXLQCGK QPGYIGXQDH GYGVCFRNIR IKEL 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 37 Q HA 0.000 nan 4.340 nan 0.000 0.214 37 Q C 0.000 176.003 176.000 0.005 0.000 1.003 37 Q CA 0.000 55.805 55.803 0.003 0.000 1.022 37 Q CB 0.000 28.739 28.738 0.001 0.000 1.108 38 T N -0.812 113.745 114.554 0.005 0.000 2.904 38 T HA 0.602 4.952 4.350 -0.001 0.000 0.290 38 T C 0.090 174.792 174.700 0.003 0.000 1.018 38 T CA 0.022 62.127 62.100 0.008 0.000 1.075 38 T CB 0.701 69.575 68.868 0.009 0.000 0.986 38 T HN 0.692 nan 8.240 nan 0.000 0.523 39 Q N 0.840 120.642 119.800 0.004 0.000 2.245 39 Q HA 0.584 4.924 4.340 -0.001 0.000 0.256 39 Q C -0.140 175.851 176.000 -0.016 0.000 0.942 39 Q CA -1.097 54.701 55.803 -0.010 0.000 0.896 39 Q CB 1.808 30.538 28.738 -0.013 0.000 1.272 39 Q HN 0.977 nan 8.270 nan 0.000 0.442 40 A N 3.215 126.019 122.820 -0.026 0.000 2.488 40 A HA 0.342 4.662 4.320 -0.001 0.000 0.249 40 A C -0.528 177.030 177.584 -0.043 0.000 1.083 40 A CA 0.040 52.061 52.037 -0.028 0.000 0.768 40 A CB 0.008 18.991 19.000 -0.028 0.000 1.017 40 A HN 0.647 nan 8.150 nan 0.000 0.496 41 L N 2.403 123.606 121.223 -0.034 0.000 2.362 41 L HA 0.385 4.725 4.340 -0.001 0.000 0.271 41 L C -0.004 176.846 176.870 -0.033 0.000 1.002 41 L CA -1.157 53.656 54.840 -0.046 0.000 0.818 41 L CB 1.899 43.944 42.059 -0.024 0.000 1.298 41 L HN 0.919 nan 8.230 nan 0.000 0.420 42 D N 0.196 120.572 120.400 -0.041 0.000 2.398 42 D HA 0.048 4.688 4.640 -0.001 0.000 0.264 42 D C 0.820 177.121 176.300 0.003 0.000 1.263 42 D CA -0.471 53.518 54.000 -0.020 0.000 1.037 42 D CB 0.529 41.313 40.800 -0.027 0.000 1.101 42 D HN 0.341 nan 8.370 nan 0.000 0.551 43 S N -1.150 114.561 115.700 0.018 0.000 2.474 43 S HA -0.082 4.388 4.470 -0.001 0.000 0.235 43 S C 0.550 175.176 174.600 0.043 0.000 0.997 43 S CA 0.722 58.940 58.200 0.030 0.000 0.949 43 S CB -0.226 62.995 63.200 0.035 0.000 0.766 43 S HN 0.445 nan 8.310 nan 0.000 0.517 44 D N 0.285 120.721 120.400 0.059 0.000 2.340 44 D HA 0.256 4.896 4.640 -0.001 0.000 0.217 44 D C 1.313 177.641 176.300 0.047 0.000 1.081 44 D CA 0.403 54.446 54.000 0.071 0.000 0.842 44 D CB 0.238 41.123 40.800 0.143 0.000 0.934 44 D HN 0.418 nan 8.370 nan 0.000 0.511 45 G N 1.120 109.936 108.800 0.026 0.000 2.143 45 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.248 45 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.248 45 G C 0.152 175.037 174.900 -0.024 0.000 0.991 45 G CA -0.319 44.795 45.100 0.022 0.000 0.689 45 G HN 0.241 nan 8.290 nan 0.000 0.522 46 I N 0.843 121.359 120.570 -0.091 0.000 2.359 46 I HA 0.353 4.523 4.170 -0.001 0.000 0.294 46 I C -1.966 173.988 176.117 -0.273 0.000 0.987 46 I CA -3.407 57.735 61.300 -0.263 0.000 1.225 46 I CB 1.050 38.944 38.000 -0.176 0.000 1.366 46 I HN -0.192 nan 8.210 nan 0.000 0.466 47 P HA 0.026 nan 4.420 nan 0.000 0.264 47 P C 0.956 178.133 177.300 -0.205 0.000 1.183 47 P CA 0.289 63.231 63.100 -0.264 0.000 0.763 47 P CB 0.422 31.943 31.700 -0.299 0.000 0.807 48 T N -0.213 114.259 114.554 -0.137 0.000 3.067 48 T HA 0.128 4.478 4.350 -0.001 0.000 0.261 48 T C 1.086 175.713 174.700 -0.122 0.000 1.110 48 T CA 0.334 62.369 62.100 -0.108 0.000 1.113 48 T CB -0.488 68.341 68.868 -0.064 0.000 0.917 48 T HN 0.410 nan 8.240 nan 0.000 0.499 49 G N -0.083 108.639 108.800 -0.130 0.000 2.563 49 G HA2 0.566 4.526 3.960 -0.001 0.000 0.283 49 G HA3 0.566 4.526 3.960 -0.001 0.000 0.283 49 G C 0.230 175.010 174.900 -0.199 0.000 1.309 49 G CA -0.228 44.793 45.100 -0.130 0.000 1.022 49 G HN 1.118 nan 8.290 nan 0.000 0.501 50 G N -3.065 105.626 108.800 -0.182 0.000 2.440 50 G HA2 0.514 4.473 3.960 -0.001 0.000 0.684 50 G HA3 0.514 4.473 3.960 -0.001 0.000 0.684 50 G C -0.610 174.137 174.900 -0.256 0.000 1.309 50 G CA 0.424 45.388 45.100 -0.226 0.000 0.931 50 G HN 1.475 nan 8.290 nan 0.000 0.612 51 E N -0.599 119.473 120.200 -0.213 0.000 2.158 51 E HA 0.598 4.948 4.350 -0.001 0.000 0.271 51 E C -0.319 176.191 176.600 -0.150 0.000 0.911 51 E CA -0.714 55.609 56.400 -0.129 0.000 0.767 51 E CB 0.892 30.574 29.700 -0.029 0.000 1.120 51 E HN 0.961 nan 8.360 nan 0.000 0.405 52 W N 1.520 122.817 121.300 -0.005 0.000 2.253 52 W HA 0.442 5.101 4.660 -0.001 0.000 0.322 52 W C 0.306 176.826 176.519 0.001 0.000 1.342 52 W CA -0.307 57.031 57.345 -0.012 0.000 1.218 52 W CB 0.555 30.001 29.460 -0.024 0.000 1.205 52 W HN 0.473 nan 8.180 nan 0.000 0.551 53 I N 4.074 124.801 120.570 0.262 0.000 2.321 53 I HA 0.186 4.356 4.170 -0.001 0.000 0.291 53 I C 0.626 176.837 176.117 0.156 0.000 0.998 53 I CA -0.463 60.940 61.300 0.172 0.000 1.227 53 I CB 0.924 39.008 38.000 0.139 0.000 1.368 53 I HN 0.332 nan 8.210 nan 0.000 0.466 57 D N 2.610 122.869 120.400 -0.236 0.000 2.349 57 D HA 0.269 4.909 4.640 -0.001 0.000 0.224 57 D C 1.636 177.573 176.300 -0.605 0.000 1.029 57 D CA 0.870 54.684 54.000 -0.308 0.000 0.879 57 D CB 0.090 40.845 40.800 -0.074 0.000 0.906 57 D HN 1.380 nan 8.370 nan 0.000 0.528 58 G N 0.285 108.196 108.800 -1.481 0.000 2.205 58 G HA2 -0.365 3.594 3.960 -0.001 0.000 0.261 58 G HA3 -0.365 3.594 3.960 -0.001 0.000 0.261 58 G C 1.098 175.768 174.900 -0.384 0.000 0.980 58 G CA 0.635 45.132 45.100 -1.005 0.000 0.632 58 G HN 0.497 nan 8.290 nan 0.000 0.533 59 K N -0.952 119.306 120.400 -0.237 0.000 2.567 59 K HA 0.230 4.550 4.320 -0.001 0.000 0.199 59 K C 1.085 177.772 176.600 0.144 0.000 1.412 59 K CA 1.029 57.325 56.287 0.015 0.000 1.020 59 K CB 0.913 33.404 32.500 -0.014 0.000 1.487 59 K HN 0.558 nan 8.250 nan 0.000 0.531 60 T N -2.250 112.416 114.554 0.186 0.000 2.888 60 T HA 0.455 4.805 4.350 -0.001 0.000 0.288 60 T C 0.313 175.222 174.700 0.348 0.000 1.063 60 T CA -0.840 61.397 62.100 0.228 0.000 1.010 60 T CB 1.285 70.250 68.868 0.162 0.000 1.214 60 T HN -0.025 nan 8.240 nan 0.000 0.533 61 L N 0.914 122.294 121.223 0.263 0.000 2.728 61 L HA 0.317 4.657 4.340 -0.001 0.000 0.235 61 L C 0.460 177.572 176.870 0.403 0.000 1.197 61 L CA -0.638 54.369 54.840 0.278 0.000 0.992 61 L CB -0.677 41.463 42.059 0.135 0.000 1.263 61 L HN 0.556 nan 8.230 nan 0.000 0.484 62 N N 1.583 120.485 118.700 0.337 0.000 2.357 62 N HA 0.070 4.810 4.740 -0.001 0.000 0.257 62 N C 1.279 176.984 175.510 0.326 0.000 1.250 62 N CA 1.331 54.537 53.050 0.261 0.000 0.862 62 N CB 1.147 39.744 38.487 0.183 0.000 1.066 62 N HN 0.413 nan 8.380 nan 0.000 0.468 63 G N 0.722 109.585 108.800 0.106 0.000 2.217 63 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.246 63 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.246 63 G C -0.565 174.045 174.900 -0.483 0.000 0.990 63 G CA -0.227 44.744 45.100 -0.215 0.000 0.627 63 G HN 0.533 nan 8.290 nan 0.000 0.522 64 W N 0.989 122.240 121.300 -0.081 0.000 2.706 64 W HA 0.860 5.519 4.660 -0.001 0.000 0.346 64 W C 0.675 177.124 176.519 -0.117 0.000 1.071 64 W CA -0.612 56.678 57.345 -0.092 0.000 1.206 64 W CB 1.092 30.528 29.460 -0.041 0.000 1.413 64 W HN 0.484 nan 8.180 nan 0.000 0.542 65 R N 0.393 120.945 120.500 0.086 0.000 2.733 65 R HA 0.793 5.132 4.340 -0.001 0.000 0.272 65 R C -0.149 176.139 176.300 -0.020 0.000 1.029 65 R CA -1.243 54.862 56.100 0.008 0.000 0.888 65 R CB 0.535 30.800 30.300 -0.059 0.000 1.251 65 R HN 0.610 nan 8.270 nan 0.000 0.464 66 G N 0.453 109.252 108.800 -0.003 0.000 2.483 66 G HA2 0.142 4.101 3.960 -0.001 0.000 0.248 66 G HA3 0.142 4.101 3.960 -0.001 0.000 0.248 66 G C -0.949 173.958 174.900 0.011 0.000 1.248 66 G CA -0.344 44.778 45.100 0.035 0.000 0.838 66 G HN 0.541 nan 8.290 nan 0.000 0.566 67 Y N 1.276 121.534 120.300 -0.070 0.000 2.729 67 Y HA 0.122 4.672 4.550 -0.001 0.000 0.331 67 Y C 1.281 177.157 175.900 -0.040 0.000 1.208 67 Y CA 0.302 58.336 58.100 -0.110 0.000 1.521 67 Y CB -0.110 38.285 38.460 -0.108 0.000 1.233 67 Y HN 0.759 nan 8.280 nan 0.000 0.539 68 C N 5.044 123.997 119.300 -0.579 0.000 4.356 68 C HA -0.246 4.214 4.460 -0.001 0.000 0.296 68 C C 0.324 175.210 174.990 -0.173 0.000 1.424 68 C CA 0.934 59.705 59.018 -0.411 0.000 2.000 68 C CB -2.815 24.672 27.740 -0.421 0.000 1.262 68 C HN 0.843 nan 8.230 nan 0.000 0.789 69 R N -0.964 119.457 120.500 -0.131 0.000 2.774 69 R HA 0.406 4.746 4.340 -0.001 0.000 0.272 69 R C 0.391 176.646 176.300 -0.075 0.000 1.000 69 R CA -0.804 55.256 56.100 -0.066 0.000 0.906 69 R CB 0.816 31.111 30.300 -0.009 0.000 1.227 69 R HN 0.103 nan 8.270 nan 0.000 0.468 70 Q N 0.545 120.314 119.800 -0.051 0.000 2.398 70 Q HA 0.002 4.341 4.340 -0.001 0.000 0.204 70 Q C -0.048 175.936 176.000 -0.026 0.000 0.932 70 Q CA 1.042 56.815 55.803 -0.049 0.000 0.916 70 Q CB 0.319 29.033 28.738 -0.040 0.000 1.024 70 Q HN 0.601 nan 8.270 nan 0.000 0.504 71 D N -1.282 119.116 120.400 -0.005 0.000 2.621 71 D HA 0.315 4.955 4.640 -0.001 0.000 0.255 71 D C -0.193 176.133 176.300 0.043 0.000 1.122 71 D CA -1.036 52.976 54.000 0.020 0.000 1.096 71 D CB 0.927 41.742 40.800 0.025 0.000 1.282 71 D HN -0.309 nan 8.370 nan 0.000 0.619 72 V N 0.804 120.759 119.914 0.068 0.000 2.427 72 V HA 0.374 4.494 4.120 -0.001 0.000 0.286 72 V C -2.120 174.057 176.094 0.138 0.000 1.034 72 V CA -1.337 61.025 62.300 0.102 0.000 0.893 72 V CB 1.123 33.013 31.823 0.113 0.000 0.982 72 V HN 0.525 nan 8.190 nan 0.000 0.452 73 P HA 0.217 nan 4.420 nan 0.000 0.271 73 P C 1.009 178.426 177.300 0.196 0.000 1.218 73 P CA -0.226 63.013 63.100 0.232 0.000 0.780 73 P CB 0.669 32.592 31.700 0.370 0.000 0.901 74 L N 1.436 122.723 121.223 0.107 0.000 2.127 74 L HA -0.171 4.169 4.340 -0.001 0.000 0.211 74 L C 2.421 179.253 176.870 -0.062 0.000 1.089 74 L CA 2.013 56.874 54.840 0.036 0.000 0.757 74 L CB -1.076 40.996 42.059 0.021 0.000 0.899 74 L HN 0.606 nan 8.230 nan 0.000 0.434 75 G N -1.306 107.389 108.800 -0.176 0.000 2.509 75 G HA2 -0.191 3.769 3.960 -0.001 0.000 0.218 75 G HA3 -0.191 3.769 3.960 -0.001 0.000 0.218 75 G C -0.033 174.403 174.900 -0.774 0.000 1.124 75 G CA -0.275 44.397 45.100 -0.715 0.000 0.776 75 G HN 0.224 nan 8.290 nan 0.000 0.547 76 W N 0.303 121.487 121.300 -0.194 0.000 2.361 76 W HA 0.522 5.181 4.660 -0.001 0.000 0.309 76 W C -0.068 176.408 176.519 -0.073 0.000 1.122 76 W CA -0.941 56.354 57.345 -0.083 0.000 1.208 76 W CB 1.549 31.016 29.460 0.012 0.000 1.246 76 W HN 0.070 nan 8.180 nan 0.000 0.490 77 V N 0.776 120.786 119.914 0.159 0.000 3.159 77 V HA 0.707 4.826 4.120 -0.001 0.000 0.308 77 V C -0.950 175.215 176.094 0.119 0.000 1.190 77 V CA -1.380 60.983 62.300 0.105 0.000 1.037 77 V CB 1.417 33.263 31.823 0.038 0.000 1.060 77 V HN 0.119 nan 8.190 nan 0.000 0.437 78 V N 2.043 122.032 119.914 0.125 0.000 2.383 78 V HA 0.587 4.706 4.120 -0.001 0.000 0.275 78 V C -0.025 176.151 176.094 0.137 0.000 1.036 78 V CA 0.038 62.436 62.300 0.163 0.000 0.889 78 V CB 0.868 32.846 31.823 0.259 0.000 0.985 78 V HN 1.073 nan 8.190 nan 0.000 0.459 79 E N 3.618 123.901 120.200 0.137 0.000 2.246 79 E HA 0.332 4.681 4.350 -0.001 0.000 0.266 79 E C -0.875 175.807 176.600 0.137 0.000 0.880 79 E CA -0.596 55.871 56.400 0.113 0.000 0.762 79 E CB 1.151 30.899 29.700 0.080 0.000 1.180 79 E HN 0.748 nan 8.360 nan 0.000 0.416 80 D N 3.635 124.107 120.400 0.119 0.000 2.708 80 D HA -0.211 4.429 4.640 -0.001 0.000 0.236 80 D C 0.663 177.053 176.300 0.150 0.000 1.146 80 D CA 1.611 55.682 54.000 0.119 0.000 0.662 80 D CB -1.354 39.517 40.800 0.118 0.000 1.059 80 D HN 0.999 nan 8.370 nan 0.000 0.428 81 G N -1.362 107.541 108.800 0.172 0.000 2.148 81 G HA2 -0.276 3.684 3.960 -0.001 0.000 0.254 81 G HA3 -0.276 3.684 3.960 -0.001 0.000 0.254 81 G C 0.254 175.383 174.900 0.382 0.000 0.981 81 G CA 0.581 45.805 45.100 0.208 0.000 0.670 81 G HN 0.638 nan 8.290 nan 0.000 0.528 82 S N -0.630 115.286 115.700 0.359 0.000 2.548 82 S HA 0.698 5.167 4.470 -0.001 0.000 0.286 82 S C 0.116 174.785 174.600 0.114 0.000 1.098 82 S CA -0.748 57.633 58.200 0.302 0.000 0.930 82 S CB 1.930 65.338 63.200 0.346 0.000 1.070 82 S HN 0.395 nan 8.310 nan 0.000 0.480 83 I N 2.156 122.626 120.570 -0.166 0.000 2.496 83 I HA 0.370 4.539 4.170 -0.001 0.000 0.285 83 I C 0.481 176.738 176.117 0.233 0.000 1.080 83 I CA 0.320 61.556 61.300 -0.107 0.000 1.404 83 I CB 1.100 38.843 38.000 -0.428 0.000 1.403 83 I HN 0.464 nan 8.210 nan 0.000 0.539 84 T N 5.071 119.776 114.554 0.251 0.000 2.923 84 T HA 0.281 4.630 4.350 -0.001 0.000 0.311 84 T C -1.286 173.396 174.700 -0.031 0.000 1.183 84 T CA -0.465 61.742 62.100 0.178 0.000 1.020 84 T CB 0.927 69.825 68.868 0.050 0.000 1.165 84 T HN 0.335 nan 8.240 nan 0.000 0.482 85 Y N 4.372 124.357 120.300 -0.524 0.000 2.556 85 Y HA 0.386 4.936 4.550 -0.001 0.000 0.352 85 Y C 1.360 176.976 175.900 -0.472 0.000 1.006 85 Y CA -0.100 57.430 58.100 -0.951 0.000 1.277 85 Y CB 0.613 38.204 38.460 -1.449 0.000 1.136 85 Y HN 0.525 nan 8.280 nan 0.000 0.523 86 K N 4.079 124.108 120.400 -0.618 0.000 2.262 86 K HA 0.224 4.544 4.320 -0.001 0.000 0.200 86 K C 0.821 177.243 176.600 -0.296 0.000 1.049 86 K CA 0.832 56.940 56.287 -0.299 0.000 0.979 86 K CB -0.156 32.231 32.500 -0.189 0.000 0.773 86 K HN 0.984 nan 8.250 nan 0.000 0.474 87 G N 0.961 109.225 108.800 -0.893 0.000 2.795 87 G HA2 -0.203 3.757 3.960 -0.001 0.000 0.664 87 G HA3 -0.203 3.757 3.960 -0.001 0.000 0.664 87 G C -0.770 173.998 174.900 -0.219 0.000 1.381 87 G CA -0.146 44.682 45.100 -0.454 0.000 0.853 87 G HN 0.204 nan 8.290 nan 0.000 0.545 88 S N -1.057 114.609 115.700 -0.056 0.000 2.570 88 S HA 0.707 5.176 4.470 -0.001 0.000 0.286 88 S C 0.958 175.577 174.600 0.032 0.000 1.099 88 S CA 1.129 59.318 58.200 -0.019 0.000 0.913 88 S CB 1.502 64.694 63.200 -0.014 0.000 1.085 88 S HN 1.946 nan 8.310 nan 0.000 0.480 89 D N 1.389 121.802 120.400 0.020 0.000 2.349 89 D HA 0.206 4.846 4.640 -0.001 0.000 0.224 89 D C 0.826 177.144 176.300 0.030 0.000 1.029 89 D CA 0.774 54.790 54.000 0.026 0.000 0.879 89 D CB -1.245 39.563 40.800 0.014 0.000 0.906 89 D HN 0.909 nan 8.370 nan 0.000 0.528 97 G N 0.078 109.087 108.800 0.349 0.000 3.695 97 G HA2 0.273 4.233 3.960 -0.001 0.000 0.277 97 G HA3 0.273 4.233 3.960 -0.001 0.000 0.277 97 G C -0.708 174.419 174.900 0.378 0.000 1.001 97 G CA -0.321 44.956 45.100 0.294 0.000 0.837 97 G HN 0.533 nan 8.290 nan 0.000 0.492 98 D N 0.307 120.868 120.400 0.268 0.000 2.362 98 D HA 0.399 5.039 4.640 -0.001 0.000 0.242 98 D C -0.335 176.016 176.300 0.086 0.000 1.132 98 D CA -0.097 54.039 54.000 0.227 0.000 0.907 98 D CB 2.048 42.853 40.800 0.008 0.000 1.195 98 D HN 0.063 nan 8.370 nan 0.000 0.429 99 L N 2.134 123.227 121.223 -0.217 0.000 2.313 99 L HA 0.489 4.829 4.340 -0.001 0.000 0.283 99 L C -0.950 175.865 176.870 -0.091 0.000 1.013 99 L CA -0.458 54.105 54.840 -0.463 0.000 0.816 99 L CB 0.811 41.995 42.059 -1.458 0.000 1.236 99 L HN 0.414 nan 8.230 nan 0.000 0.419 100 I N 1.230 121.828 120.570 0.047 0.000 2.693 100 I HA 0.462 4.631 4.170 -0.001 0.000 0.303 100 I C -1.181 174.974 176.117 0.063 0.000 1.025 100 I CA -1.018 60.335 61.300 0.089 0.000 1.086 100 I CB 1.618 39.557 38.000 -0.102 0.000 1.268 100 I HN 0.596 nan 8.210 nan 0.000 0.440 101 Y N 2.879 122.967 120.300 -0.353 0.000 2.319 101 Y HA 0.191 4.740 4.550 -0.001 0.000 0.328 101 Y C 0.357 176.082 175.900 -0.292 0.000 1.133 101 Y CA -0.062 57.565 58.100 -0.788 0.000 1.265 101 Y CB 0.922 38.751 38.460 -1.053 0.000 1.218 101 Y HN 0.681 nan 8.280 nan 0.000 0.508 102 D N 5.742 125.651 120.400 -0.819 0.000 2.801 102 D HA 0.136 4.776 4.640 -0.001 0.000 0.232 102 D C -0.970 175.126 176.300 -0.340 0.000 1.128 102 D CA 0.283 54.023 54.000 -0.433 0.000 1.003 102 D CB -0.657 39.905 40.800 -0.398 0.000 1.110 102 D HN 0.544 nan 8.370 nan 0.000 0.477 103 K N 1.139 121.444 120.400 -0.158 0.000 2.580 103 K HA 0.187 4.506 4.320 -0.001 0.000 0.258 103 K C -0.993 175.220 176.600 -0.646 0.000 0.936 103 K CA -0.801 55.275 56.287 -0.351 0.000 0.852 103 K CB 1.059 33.318 32.500 -0.402 0.000 1.329 103 K HN -0.122 nan 8.250 nan 0.000 0.430 104 K N 2.812 122.757 120.400 -0.758 0.000 2.218 104 K HA 0.370 4.689 4.320 -0.001 0.000 0.276 104 K C -0.787 175.306 176.600 -0.845 0.000 1.022 104 K CA -0.213 55.579 56.287 -0.826 0.000 0.946 104 K CB 0.504 32.602 32.500 -0.671 0.000 1.000 104 K HN 0.233 nan 8.250 nan 0.000 0.468 105 F N 0.760 120.599 119.950 -0.185 0.000 2.603 105 F HA 0.317 4.843 4.527 -0.001 0.000 0.317 105 F C 0.880 176.747 175.800 0.110 0.000 1.066 105 F CA -0.821 57.142 58.000 -0.061 0.000 0.941 105 F CB 1.755 40.588 39.000 -0.278 0.000 1.291 105 F HN 0.428 nan 8.300 nan 0.000 0.472 106 K N 0.250 120.923 120.400 0.455 0.000 2.537 106 K HA 0.331 4.650 4.320 -0.001 0.000 0.216 106 K C -0.648 176.156 176.600 0.340 0.000 1.349 106 K CA 0.304 56.789 56.287 0.330 0.000 0.841 106 K CB 0.325 32.912 32.500 0.145 0.000 1.659 106 K HN 0.447 nan 8.250 nan 0.000 0.435 107 N N 1.072 119.940 118.700 0.281 0.000 2.424 107 N HA 0.349 5.089 4.740 -0.001 0.000 0.271 107 N C -1.204 174.444 175.510 0.229 0.000 0.985 107 N CA -0.241 52.896 53.050 0.145 0.000 0.921 107 N CB 1.205 39.789 38.487 0.163 0.000 1.149 107 N HN 0.238 nan 8.380 nan 0.000 0.492 108 F N -1.551 118.447 119.950 0.079 0.000 2.741 108 F HA 0.549 5.076 4.527 -0.001 0.000 0.311 108 F C -1.551 174.234 175.800 -0.025 0.000 1.149 108 F CA -1.178 56.813 58.000 -0.015 0.000 0.930 108 F CB 0.774 39.724 39.000 -0.083 0.000 1.312 108 F HN -0.037 nan 8.300 nan 0.000 0.450 109 V N 2.674 122.693 119.914 0.175 0.000 2.378 109 V HA 0.459 4.579 4.120 -0.001 0.000 0.288 109 V C -1.209 175.110 176.094 0.375 0.000 1.016 109 V CA -0.477 61.928 62.300 0.175 0.000 0.840 109 V CB 1.190 32.998 31.823 -0.026 0.000 0.994 109 V HN 0.711 nan 8.190 nan 0.000 0.431 110 F N 4.447 124.565 119.950 0.280 0.000 2.458 110 F HA 0.683 5.210 4.527 -0.001 0.000 0.336 110 F C 0.020 175.892 175.800 0.121 0.000 1.114 110 F CA -0.554 57.534 58.000 0.147 0.000 0.987 110 F CB 1.439 40.470 39.000 0.051 0.000 1.130 110 F HN 0.528 nan 8.300 nan 0.000 0.458 111 E N 6.615 126.477 120.200 -0.563 0.000 2.266 111 E HA 0.624 4.974 4.350 -0.001 0.000 0.268 111 E C -1.469 174.657 176.600 -0.791 0.000 0.879 111 E CA -0.959 55.094 56.400 -0.577 0.000 0.762 111 E CB 3.171 32.658 29.700 -0.354 0.000 1.199 111 E HN 0.724 nan 8.360 nan 0.000 0.422 112 I N 1.104 121.366 120.570 -0.513 0.000 2.787 112 I HA 0.233 4.403 4.170 -0.001 0.000 0.294 112 I C -1.548 174.612 176.117 0.072 0.000 1.365 112 I CA -0.371 60.797 61.300 -0.219 0.000 1.029 112 I CB 1.972 39.840 38.000 -0.221 0.000 1.313 112 I HN 0.495 nan 8.210 nan 0.000 0.431 113 E N 7.223 127.535 120.200 0.187 0.000 2.191 113 E HA 0.454 4.804 4.350 -0.001 0.000 0.274 113 E C -1.722 175.247 176.600 0.615 0.000 0.948 113 E CA -0.644 55.925 56.400 0.281 0.000 0.802 113 E CB 1.666 31.415 29.700 0.081 0.000 1.137 113 E HN 0.479 nan 8.360 nan 0.000 0.397 114 W N 1.758 123.319 121.300 0.435 0.000 3.107 114 W HA 0.664 5.323 4.660 -0.001 0.000 0.331 114 W C -1.461 174.982 176.519 -0.127 0.000 1.204 114 W CA -1.027 56.427 57.345 0.182 0.000 1.184 114 W CB 1.010 30.513 29.460 0.071 0.000 1.421 114 W HN 0.387 nan 8.180 nan 0.000 0.544 115 K N 2.350 122.517 120.400 -0.387 0.000 2.468 115 K HA 0.656 4.975 4.320 -0.001 0.000 0.252 115 K C -2.106 174.343 176.600 -0.252 0.000 0.932 115 K CA -0.667 55.194 56.287 -0.710 0.000 0.794 115 K CB 3.000 34.526 32.500 -1.624 0.000 1.241 115 K HN 0.664 nan 8.250 nan 0.000 0.428 116 I N 2.659 123.193 120.570 -0.059 0.000 2.603 116 I HA 0.321 4.490 4.170 -0.001 0.000 0.300 116 I C -0.825 175.315 176.117 0.038 0.000 1.017 116 I CA -0.672 60.668 61.300 0.067 0.000 1.098 116 I CB 1.690 39.855 38.000 0.276 0.000 1.279 116 I HN 0.714 nan 8.210 nan 0.000 0.437 117 D N 5.223 125.625 120.400 0.003 0.000 2.387 117 D HA 0.183 4.823 4.640 -0.001 0.000 0.251 117 D C -0.460 175.712 176.300 -0.213 0.000 1.141 117 D CA -0.386 53.598 54.000 -0.028 0.000 0.987 117 D CB 0.719 41.493 40.800 -0.044 0.000 1.116 117 D HN 0.332 nan 8.370 nan 0.000 0.491 118 K N 0.173 120.212 120.400 -0.602 0.000 2.511 118 K HA 0.128 4.447 4.320 -0.001 0.000 0.280 118 K C 0.275 176.654 176.600 -0.369 0.000 1.008 118 K CA 0.561 56.291 56.287 -0.929 0.000 1.050 118 K CB 0.079 32.009 32.500 -0.951 0.000 0.889 118 K HN 0.505 nan 8.250 nan 0.000 0.484 119 A N 2.184 124.847 122.820 -0.261 0.000 2.861 119 A HA -0.172 4.148 4.320 -0.001 0.000 0.261 119 A C 0.608 178.163 177.584 -0.047 0.000 1.351 119 A CA 1.137 53.108 52.037 -0.109 0.000 0.904 119 A CB -2.340 16.603 19.000 -0.095 0.000 1.076 119 A HN 0.959 nan 8.150 nan 0.000 0.729 120 G N -0.512 108.265 108.800 -0.038 0.000 2.572 120 G HA2 0.540 4.499 3.960 -0.001 0.000 0.261 120 G HA3 0.540 4.499 3.960 -0.001 0.000 0.261 120 G C -0.311 174.611 174.900 0.037 0.000 1.197 120 G CA 0.136 45.245 45.100 0.016 0.000 0.870 120 G HN 1.778 nan 8.290 nan 0.000 0.548 121 N N -1.697 117.028 118.700 0.042 0.000 2.331 121 N HA 0.615 5.354 4.740 -0.001 0.000 0.280 121 N C -0.705 174.813 175.510 0.012 0.000 1.155 121 N CA -0.531 52.535 53.050 0.027 0.000 0.822 121 N CB 2.346 40.852 38.487 0.032 0.000 1.619 121 N HN 0.641 nan 8.380 nan 0.000 0.476 122 S N 0.489 116.182 115.700 -0.011 0.000 2.815 122 S HA 0.929 5.399 4.470 -0.001 0.000 0.296 122 S C -1.537 173.039 174.600 -0.039 0.000 1.224 122 S CA -0.135 58.077 58.200 0.020 0.000 0.938 122 S CB 0.870 64.144 63.200 0.124 0.000 1.285 122 S HN 1.423 nan 8.310 nan 0.000 0.549 123 G N 0.344 109.124 108.800 -0.033 0.000 2.442 123 G HA2 0.518 4.478 3.960 -0.001 0.000 0.296 123 G HA3 0.518 4.478 3.960 -0.001 0.000 0.296 123 G C -2.175 172.541 174.900 -0.306 0.000 1.564 123 G CA -0.630 44.351 45.100 -0.199 0.000 0.828 123 G HN 0.703 nan 8.290 nan 0.000 0.571 124 I N 0.665 121.046 120.570 -0.315 0.000 2.406 124 I HA 0.506 4.676 4.170 -0.001 0.000 0.290 124 I C -0.801 175.149 176.117 -0.277 0.000 0.999 124 I CA -0.679 60.489 61.300 -0.219 0.000 1.124 124 I CB 1.657 39.640 38.000 -0.027 0.000 1.289 124 I HN 0.274 nan 8.210 nan 0.000 0.441 125 F N 5.192 125.247 119.950 0.175 0.000 2.425 125 F HA 0.364 4.890 4.527 -0.001 0.000 0.331 125 F C 0.408 176.333 175.800 0.208 0.000 1.085 125 F CA -0.438 57.647 58.000 0.140 0.000 1.028 125 F CB 0.929 39.954 39.000 0.042 0.000 1.177 125 F HN 0.450 nan 8.300 nan 0.000 0.487 126 Y N -2.364 118.120 120.300 0.306 0.000 2.729 126 Y HA 0.248 4.797 4.550 -0.001 0.000 0.266 126 Y C 0.573 176.647 175.900 0.290 0.000 1.064 126 Y CA -0.043 58.191 58.100 0.222 0.000 1.251 126 Y CB -0.226 38.400 38.460 0.276 0.000 1.379 126 Y HN 0.461 nan 8.280 nan 0.000 0.569 127 T N -1.461 113.176 114.554 0.138 0.000 3.337 127 T HA 0.708 5.058 4.350 -0.001 0.000 0.299 127 T C 0.395 175.122 174.700 0.045 0.000 0.998 127 T CA 0.102 62.259 62.100 0.095 0.000 0.948 127 T CB -0.345 68.496 68.868 -0.046 0.000 1.170 127 T HN 0.459 nan 8.240 nan 0.000 0.508 128 A N 1.941 124.829 122.820 0.112 0.000 2.462 128 A HA 0.587 4.906 4.320 -0.001 0.000 0.243 128 A C 0.239 177.929 177.584 0.175 0.000 1.076 128 A CA -0.334 51.762 52.037 0.099 0.000 0.773 128 A CB 0.320 19.362 19.000 0.070 0.000 1.010 128 A HN 0.479 nan 8.150 nan 0.000 0.493 129 Q N 1.270 121.147 119.800 0.127 0.000 2.245 129 Q HA 0.274 4.613 4.340 -0.001 0.000 0.256 129 Q C -0.696 175.436 176.000 0.220 0.000 0.942 129 Q CA -0.227 55.667 55.803 0.152 0.000 0.896 129 Q CB 1.508 30.279 28.738 0.055 0.000 1.272 129 Q HN 0.764 nan 8.270 nan 0.000 0.442 130 E N 2.449 122.753 120.200 0.173 0.000 2.052 130 E HA 0.301 4.651 4.350 -0.001 0.000 0.283 130 E C -0.496 176.054 176.600 -0.084 0.000 1.071 130 E CA -0.033 56.323 56.400 -0.074 0.000 0.851 130 E CB 0.449 30.025 29.700 -0.207 0.000 1.066 130 E HN 0.376 nan 8.360 nan 0.000 0.396 131 I N 2.612 123.145 120.570 -0.062 0.000 2.439 131 I HA 0.136 4.305 4.170 -0.001 0.000 0.283 131 I C 0.484 176.591 176.117 -0.016 0.000 1.023 131 I CA -0.564 60.723 61.300 -0.022 0.000 1.100 131 I CB 1.654 39.668 38.000 0.024 0.000 1.238 131 I HN 0.421 nan 8.210 nan 0.000 0.445 132 E N 4.162 124.340 120.200 -0.037 0.000 2.480 132 E HA 0.383 4.732 4.350 -0.001 0.000 0.258 132 E C 1.244 177.888 176.600 0.073 0.000 0.984 132 E CA 0.380 56.780 56.400 -0.001 0.000 0.930 132 E CB 0.284 29.963 29.700 -0.034 0.000 0.936 132 E HN 1.153 nan 8.360 nan 0.000 0.466 133 G N 2.297 111.205 108.800 0.180 0.000 2.179 133 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.260 133 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.260 133 G C 0.635 175.696 174.900 0.267 0.000 0.977 133 G CA 0.616 45.820 45.100 0.174 0.000 0.641 133 G HN 1.214 nan 8.290 nan 0.000 0.533 134 T N 2.650 117.331 114.554 0.212 0.000 2.792 134 T HA 0.582 4.931 4.350 -0.001 0.000 0.280 134 T C -2.507 171.863 174.700 -0.551 0.000 0.990 134 T CA -0.983 61.014 62.100 -0.172 0.000 0.960 134 T CB 2.674 71.462 68.868 -0.132 0.000 0.939 134 T HN 0.019 nan 8.240 nan 0.000 0.439 135 P HA 0.189 nan 4.420 nan 0.000 0.268 135 P C 1.085 177.617 177.300 -1.280 0.000 1.208 135 P CA -0.298 61.845 63.100 -1.594 0.000 0.777 135 P CB 0.628 31.284 31.700 -1.740 0.000 0.875 136 I N 2.487 122.142 120.570 -1.525 0.000 2.335 136 I HA -0.299 3.870 4.170 -0.001 0.000 0.251 136 I C 1.428 177.008 176.117 -0.894 0.000 1.129 136 I CA 1.594 62.078 61.300 -1.361 0.000 1.402 136 I CB -0.108 36.925 38.000 -1.611 0.000 1.069 136 I HN 0.422 nan 8.210 nan 0.000 0.424 137 Y N -2.050 117.830 120.300 -0.700 0.000 2.529 137 Y HA -0.012 4.537 4.550 -0.001 0.000 0.290 137 Y C 1.573 177.465 175.900 -0.012 0.000 1.177 137 Y CA -0.074 57.844 58.100 -0.303 0.000 1.305 137 Y CB -1.287 37.193 38.460 0.033 0.000 1.047 137 Y HN 0.088 nan 8.280 nan 0.000 0.522 138 Y N 1.340 121.397 120.300 -0.404 0.000 2.516 138 Y HA -0.013 4.537 4.550 -0.001 0.000 0.291 138 Y C 1.820 177.594 175.900 -0.210 0.000 1.131 138 Y CA 0.267 58.223 58.100 -0.239 0.000 1.281 138 Y CB -0.235 38.099 38.460 -0.209 0.000 1.013 138 Y HN 0.406 nan 8.280 nan 0.000 0.554 139 S N -2.770 112.897 115.700 -0.056 0.000 2.846 139 S HA 0.413 4.883 4.470 -0.001 0.000 0.249 139 S C 0.181 174.752 174.600 -0.048 0.000 1.028 139 S CA -0.144 58.028 58.200 -0.046 0.000 1.043 139 S CB 0.329 63.514 63.200 -0.025 0.000 0.990 139 S HN 0.041 nan 8.310 nan 0.000 0.564 140 S N 2.230 117.915 115.700 -0.025 0.000 2.537 140 S HA 0.645 5.115 4.470 -0.001 0.000 0.270 140 S C -3.183 171.493 174.600 0.127 0.000 1.142 140 S CA -1.138 57.083 58.200 0.035 0.000 0.870 140 S CB 1.435 64.689 63.200 0.090 0.000 1.112 140 S HN 0.129 nan 8.310 nan 0.000 0.466 141 P HA 0.179 nan 4.420 nan 0.000 0.269 141 P C -1.004 176.437 177.300 0.234 0.000 1.215 141 P CA 0.020 63.285 63.100 0.276 0.000 0.780 141 P CB 0.332 32.286 31.700 0.424 0.000 0.898 142 E N 1.745 122.150 120.200 0.341 0.000 2.145 142 E HA 0.148 4.497 4.350 -0.001 0.000 0.270 142 E C -1.257 175.551 176.600 0.347 0.000 0.906 142 E CA -0.884 55.625 56.400 0.181 0.000 0.761 142 E CB 0.561 30.328 29.700 0.112 0.000 1.116 142 E HN 0.328 nan 8.360 nan 0.000 0.408 143 Y N 4.566 124.990 120.300 0.208 0.000 2.624 143 Y HA 0.089 4.639 4.550 -0.001 0.000 0.354 143 Y C 0.064 175.971 175.900 0.011 0.000 1.051 143 Y CA -0.305 57.896 58.100 0.169 0.000 1.377 143 Y CB 0.275 38.723 38.460 -0.019 0.000 1.168 143 Y HN 0.535 nan 8.280 nan 0.000 0.525 144 Q N 4.989 124.863 119.800 0.125 0.000 2.337 144 Q HA 0.342 4.682 4.340 -0.001 0.000 0.270 144 Q C -1.709 174.279 176.000 -0.020 0.000 1.002 144 Q CA 0.249 56.102 55.803 0.084 0.000 0.888 144 Q CB 0.424 29.271 28.738 0.183 0.000 1.222 144 Q HN 0.799 nan 8.270 nan 0.000 0.400 145 L N 5.084 126.240 121.223 -0.112 0.000 2.356 145 L HA 0.670 5.010 4.340 -0.001 0.000 0.277 145 L C -1.125 175.682 176.870 -0.105 0.000 0.996 145 L CA -1.034 53.606 54.840 -0.333 0.000 0.822 145 L CB 1.431 43.131 42.059 -0.598 0.000 1.256 145 L HN 0.615 nan 8.230 nan 0.000 0.413 146 L N 2.483 123.715 121.223 0.015 0.000 2.545 146 L HA 0.409 4.749 4.340 -0.001 0.000 0.258 146 L C -1.066 175.910 176.870 0.176 0.000 0.942 146 L CA -0.271 54.627 54.840 0.096 0.000 0.855 146 L CB 2.316 44.433 42.059 0.097 0.000 1.374 146 L HN 0.455 nan 8.230 nan 0.000 0.411 147 D N 2.337 122.820 120.400 0.139 0.000 2.359 147 D HA 0.113 4.752 4.640 -0.001 0.000 0.250 147 D C 0.588 176.957 176.300 0.116 0.000 1.264 147 D CA 0.268 54.355 54.000 0.146 0.000 0.911 147 D CB 0.601 41.440 40.800 0.065 0.000 1.056 147 D HN 0.471 nan 8.370 nan 0.000 0.499 148 N N 2.008 120.789 118.700 0.135 0.000 2.289 148 N HA -0.140 4.599 4.740 -0.001 0.000 0.184 148 N C 1.249 176.808 175.510 0.082 0.000 1.016 148 N CA 0.603 53.714 53.050 0.101 0.000 0.872 148 N CB 0.152 38.701 38.487 0.103 0.000 0.973 148 N HN 0.406 nan 8.380 nan 0.000 0.433 149 E N 0.009 120.268 120.200 0.099 0.000 2.299 149 E HA 0.118 4.468 4.350 -0.001 0.000 0.193 149 E C 0.381 177.019 176.600 0.063 0.000 0.998 149 E CA 0.280 56.733 56.400 0.088 0.000 0.851 149 E CB 0.111 29.886 29.700 0.124 0.000 0.795 149 E HN 0.476 nan 8.360 nan 0.000 0.492 153 D N 1.091 121.515 120.400 0.040 0.000 2.265 153 D HA -0.014 4.625 4.640 -0.001 0.000 0.208 153 D C 1.849 178.170 176.300 0.035 0.000 0.977 153 D CA 1.447 55.479 54.000 0.054 0.000 0.871 153 D CB -0.050 40.819 40.800 0.115 0.000 0.925 153 D HN 0.384 nan 8.370 nan 0.000 0.485 154 A N 0.158 123.000 122.820 0.037 0.000 1.915 154 A HA -0.194 4.126 4.320 -0.001 0.000 0.220 154 A C 2.607 180.194 177.584 0.005 0.000 1.198 154 A CA 2.834 54.887 52.037 0.026 0.000 0.647 154 A CB -1.737 17.285 19.000 0.036 0.000 0.825 154 A HN 0.538 nan 8.150 nan 0.000 0.456 155 W N -0.521 120.781 121.300 0.004 0.000 2.737 155 W HA 0.213 4.872 4.660 -0.001 0.000 0.262 155 W C 1.759 178.267 176.519 -0.017 0.000 1.282 155 W CA 0.898 58.239 57.345 -0.006 0.000 1.386 155 W CB -0.148 29.311 29.460 -0.001 0.000 1.099 155 W HN 0.421 nan 8.180 nan 0.000 0.621 156 E N 0.191 120.381 120.200 -0.017 0.000 2.371 156 E HA 0.112 4.462 4.350 -0.001 0.000 0.194 156 E C 1.730 178.297 176.600 -0.055 0.000 1.012 156 E CA 0.689 57.073 56.400 -0.026 0.000 0.860 156 E CB -0.508 29.187 29.700 -0.009 0.000 0.811 156 E HN 0.418 nan 8.360 nan 0.000 0.502 157 G N 0.514 109.265 108.800 -0.081 0.000 2.489 157 G HA2 0.073 4.032 3.960 -0.001 0.000 0.271 157 G HA3 0.073 4.032 3.960 -0.001 0.000 0.271 157 G C -0.414 174.431 174.900 -0.092 0.000 1.427 157 G CA -0.262 44.762 45.100 -0.127 0.000 1.057 157 G HN 0.309 nan 8.290 nan 0.000 0.532 158 C N 0.114 119.354 119.300 -0.101 0.000 2.271 158 C HA 0.527 4.986 4.460 -0.001 0.000 0.323 158 C C 0.303 175.250 174.990 -0.071 0.000 1.245 158 C CA -0.208 58.763 59.018 -0.078 0.000 1.548 158 C CB -0.671 27.019 27.740 -0.082 0.000 2.214 158 C HN 0.943 nan 8.230 nan 0.000 0.477 159 D N 3.596 123.964 120.400 -0.053 0.000 2.723 159 D HA -0.127 4.513 4.640 -0.001 0.000 0.236 159 D C 1.037 177.314 176.300 -0.039 0.000 1.138 159 D CA 2.381 56.356 54.000 -0.042 0.000 0.676 159 D CB -1.151 39.622 40.800 -0.045 0.000 1.069 159 D HN 1.797 nan 8.370 nan 0.000 0.430 160 G N 0.416 109.192 108.800 -0.040 0.000 2.176 160 G HA2 -0.388 3.571 3.960 -0.001 0.000 0.253 160 G HA3 -0.388 3.571 3.960 -0.001 0.000 0.253 160 G C 0.766 175.637 174.900 -0.047 0.000 0.979 160 G CA 0.686 45.768 45.100 -0.030 0.000 0.641 160 G HN 0.820 nan 8.290 nan 0.000 0.530 161 N N 0.309 118.961 118.700 -0.081 0.000 2.571 161 N HA 0.044 4.784 4.740 -0.001 0.000 0.189 161 N C 1.387 176.790 175.510 -0.179 0.000 1.154 161 N CA 0.769 53.752 53.050 -0.111 0.000 0.907 161 N CB -0.245 38.167 38.487 -0.125 0.000 0.977 161 N HN 0.593 nan 8.380 nan 0.000 0.449 162 R N -1.017 119.387 120.500 -0.160 0.000 2.596 162 R HA 0.244 4.584 4.340 -0.001 0.000 0.369 162 R C -0.329 175.982 176.300 0.019 0.000 1.042 162 R CA -0.387 55.625 56.100 -0.147 0.000 1.120 162 R CB 0.446 30.601 30.300 -0.242 0.000 1.353 162 R HN 0.147 nan 8.270 nan 0.000 0.564 163 Q N 0.664 120.474 119.800 0.016 0.000 2.249 163 Q HA 0.462 4.802 4.340 -0.001 0.000 0.226 163 Q C -0.248 175.791 176.000 0.066 0.000 0.983 163 Q CA -0.259 55.575 55.803 0.052 0.000 0.930 163 Q CB 0.862 29.627 28.738 0.046 0.000 1.193 163 Q HN 0.272 nan 8.270 nan 0.000 0.508 164 A N 0.418 123.300 122.820 0.102 0.000 2.548 164 A HA 0.403 4.722 4.320 -0.001 0.000 0.247 164 A C 1.081 178.706 177.584 0.067 0.000 1.067 164 A CA 0.867 52.979 52.037 0.124 0.000 0.757 164 A CB -1.073 18.109 19.000 0.304 0.000 0.996 164 A HN 1.022 nan 8.150 nan 0.000 0.504 165 G N 0.922 109.648 108.800 -0.122 0.000 2.217 165 G HA2 0.139 4.098 3.960 -0.001 0.000 0.246 165 G HA3 0.139 4.098 3.960 -0.001 0.000 0.246 165 G C 0.682 175.429 174.900 -0.256 0.000 0.990 165 G CA 0.484 45.322 45.100 -0.437 0.000 0.627 165 G HN 2.205 nan 8.290 nan 0.000 0.522 166 A N -0.099 122.675 122.820 -0.076 0.000 2.406 166 A HA 0.606 4.925 4.320 -0.001 0.000 0.243 166 A C 0.791 178.457 177.584 0.136 0.000 1.082 166 A CA 0.553 52.601 52.037 0.018 0.000 0.786 166 A CB 0.669 19.679 19.000 0.017 0.000 1.029 166 A HN 1.164 nan 8.150 nan 0.000 0.495 167 V N 2.578 122.568 119.914 0.128 0.000 2.405 167 V HA 0.034 4.153 4.120 -0.001 0.000 0.264 167 V C 0.078 176.295 176.094 0.205 0.000 1.048 167 V CA 0.016 62.457 62.300 0.234 0.000 0.966 167 V CB -0.437 31.433 31.823 0.079 0.000 1.015 167 V HN 0.701 nan 8.190 nan 0.000 0.477 168 Y N 5.877 126.281 120.300 0.173 0.000 2.805 168 Y HA 0.142 4.692 4.550 -0.000 0.000 0.331 168 Y C 0.716 176.717 175.900 0.168 0.000 1.241 168 Y CA 1.382 59.568 58.100 0.145 0.000 1.546 168 Y CB -0.160 38.398 38.460 0.164 0.000 1.248 168 Y HN 0.941 nan 8.280 nan 0.000 0.559 174 D N 2.086 122.499 120.400 0.020 0.000 2.613 174 D HA 0.376 5.015 4.640 -0.001 0.000 0.230 174 D C -2.596 173.718 176.300 0.024 0.000 1.365 174 D CA -0.923 53.090 54.000 0.021 0.000 0.976 174 D CB 2.432 43.239 40.800 0.011 0.000 1.415 174 D HN 0.027 nan 8.370 nan 0.000 0.589 175 P HA 0.241 nan 4.420 nan 0.000 0.274 175 P C -0.720 176.613 177.300 0.054 0.000 1.260 175 P CA -0.339 62.786 63.100 0.042 0.000 0.793 175 P CB 0.519 32.247 31.700 0.047 0.000 1.048 176 Q N 1.314 121.147 119.800 0.055 0.000 2.560 176 Q HA 0.293 4.632 4.340 -0.001 0.000 0.238 176 Q C -2.058 173.987 176.000 0.075 0.000 1.079 176 Q CA -1.641 54.203 55.803 0.069 0.000 0.866 176 Q CB 0.217 28.990 28.738 0.059 0.000 1.153 176 Q HN 0.199 nan 8.270 nan 0.000 0.530 177 P HA 0.094 nan 4.420 nan 0.000 0.263 177 P C -0.148 177.202 177.300 0.083 0.000 1.448 177 P CA -0.244 62.905 63.100 0.082 0.000 0.983 177 P CB 0.311 32.068 31.700 0.095 0.000 1.481 178 V N 1.205 121.183 119.914 0.107 0.000 2.763 178 V HA -0.015 4.105 4.120 -0.001 0.000 0.306 178 V C 0.571 176.686 176.094 0.036 0.000 1.059 178 V CA 0.211 62.574 62.300 0.104 0.000 1.138 178 V CB 0.078 32.016 31.823 0.191 0.000 0.940 178 V HN 0.099 nan 8.190 nan 0.000 0.489 179 K N 6.411 126.792 120.400 -0.033 0.000 2.090 179 K HA 0.450 4.769 4.320 -0.001 0.000 0.250 179 K C -2.395 174.174 176.600 -0.052 0.000 1.004 179 K CA -1.417 54.835 56.287 -0.058 0.000 0.919 179 K CB 0.373 32.810 32.500 -0.105 0.000 1.045 179 K HN 0.510 nan 8.250 nan 0.000 0.471 180 P HA -0.101 nan 4.420 nan 0.000 0.269 180 P C -1.006 176.232 177.300 -0.104 0.000 1.217 180 P CA -0.007 63.042 63.100 -0.084 0.000 0.783 180 P CB 0.086 31.683 31.700 -0.171 0.000 0.898 181 Y N -0.346 119.933 120.300 -0.036 0.000 2.788 181 Y HA 0.284 4.833 4.550 -0.001 0.000 0.341 181 Y C 1.502 177.342 175.900 -0.100 0.000 1.258 181 Y CA 0.035 58.102 58.100 -0.055 0.000 1.503 181 Y CB -0.788 37.662 38.460 -0.018 0.000 1.325 181 Y HN 0.801 nan 8.280 nan 0.000 0.614 182 G N 1.968 110.757 108.800 -0.018 0.000 2.179 182 G HA2 -0.306 3.653 3.960 -0.001 0.000 0.260 182 G HA3 -0.306 3.653 3.960 -0.001 0.000 0.260 182 G C -0.456 174.294 174.900 -0.251 0.000 0.977 182 G CA 0.106 45.118 45.100 -0.147 0.000 0.641 182 G HN 0.819 nan 8.290 nan 0.000 0.533 183 N N -0.355 118.185 118.700 -0.266 0.000 2.456 183 N HA 0.577 5.316 4.740 -0.001 0.000 0.296 183 N C -0.437 174.852 175.510 -0.368 0.000 1.102 183 N CA -0.531 52.378 53.050 -0.235 0.000 0.924 183 N CB 0.548 38.938 38.487 -0.162 0.000 1.186 183 N HN 0.307 nan 8.380 nan 0.000 0.492 184 W N 1.090 122.273 121.300 -0.194 0.000 2.304 184 W HA 0.282 4.941 4.660 -0.001 0.000 0.313 184 W C 0.341 176.646 176.519 -0.356 0.000 1.323 184 W CA -0.343 56.847 57.345 -0.258 0.000 1.223 184 W CB 0.401 29.765 29.460 -0.161 0.000 1.237 184 W HN 0.188 nan 8.180 nan 0.000 0.535 185 N N 2.620 121.076 118.700 -0.407 0.000 2.456 185 N HA 0.514 5.253 4.740 -0.001 0.000 0.296 185 N C -0.389 174.957 175.510 -0.272 0.000 1.102 185 N CA -0.614 52.142 53.050 -0.490 0.000 0.924 185 N CB 1.445 39.298 38.487 -1.057 0.000 1.186 185 N HN 0.358 nan 8.380 nan 0.000 0.492 186 K N 0.527 120.882 120.400 -0.075 0.000 2.235 186 K HA 0.514 4.834 4.320 -0.001 0.000 0.266 186 K C -0.308 176.363 176.600 0.118 0.000 0.980 186 K CA -0.615 55.680 56.287 0.013 0.000 0.849 186 K CB 0.938 33.427 32.500 -0.018 0.000 1.098 186 K HN 0.487 nan 8.250 nan 0.000 0.445 187 T N 1.718 116.359 114.554 0.145 0.000 2.855 187 T HA 0.619 4.968 4.350 -0.001 0.000 0.281 187 T C -0.680 174.008 174.700 -0.020 0.000 1.007 187 T CA -0.500 61.685 62.100 0.142 0.000 1.009 187 T CB 0.863 69.777 68.868 0.076 0.000 0.983 187 T HN 0.596 nan 8.240 nan 0.000 0.455 188 R N 2.705 123.254 120.500 0.082 0.000 2.561 188 R HA 0.701 5.041 4.340 -0.001 0.000 0.297 188 R C -1.466 174.965 176.300 0.218 0.000 0.969 188 R CA -0.603 55.539 56.100 0.071 0.000 0.879 188 R CB 0.930 31.233 30.300 0.006 0.000 1.178 188 R HN 0.570 nan 8.270 nan 0.000 0.445 189 I N 4.369 125.040 120.570 0.169 0.000 2.436 189 I HA 0.357 4.527 4.170 -0.001 0.000 0.289 189 I C -0.817 175.397 176.117 0.163 0.000 1.010 189 I CA -1.049 60.336 61.300 0.141 0.000 1.098 189 I CB 2.184 40.152 38.000 -0.054 0.000 1.266 189 I HN 0.253 nan 8.210 nan 0.000 0.434 190 V N 6.983 126.936 119.914 0.065 0.000 2.495 190 V HA 0.490 4.610 4.120 -0.001 0.000 0.298 190 V C -0.292 175.631 176.094 -0.285 0.000 1.031 190 V CA -0.680 61.573 62.300 -0.078 0.000 0.871 190 V CB 2.229 34.086 31.823 0.056 0.000 0.988 190 V HN 0.399 nan 8.190 nan 0.000 0.432 191 V N 5.275 124.841 119.914 -0.580 0.000 2.483 191 V HA 0.493 4.612 4.120 -0.001 0.000 0.297 191 V C -1.360 174.599 176.094 -0.226 0.000 1.027 191 V CA -0.666 61.363 62.300 -0.452 0.000 0.855 191 V CB 1.608 33.105 31.823 -0.543 0.000 0.995 191 V HN 0.780 nan 8.190 nan 0.000 0.424 192 Y N 5.103 125.263 120.300 -0.234 0.000 2.301 192 Y HA 0.414 4.963 4.550 -0.001 0.000 0.325 192 Y C 0.373 176.211 175.900 -0.102 0.000 1.103 192 Y CA -1.273 56.738 58.100 -0.148 0.000 1.182 192 Y CB 1.178 39.563 38.460 -0.125 0.000 1.139 192 Y HN 0.772 nan 8.280 nan 0.000 0.443 193 N N 5.613 124.102 118.700 -0.353 0.000 2.725 193 N HA -0.276 4.463 4.740 -0.001 0.000 0.251 193 N C 0.216 175.622 175.510 -0.174 0.000 1.031 193 N CA 1.649 54.505 53.050 -0.322 0.000 0.720 193 N CB -0.886 37.296 38.487 -0.508 0.000 0.930 193 N HN 1.005 nan 8.380 nan 0.000 0.543 194 Q N -3.710 116.041 119.800 -0.081 0.000 2.324 194 Q HA -0.298 4.041 4.340 -0.001 0.000 0.200 194 Q C 0.279 176.183 176.000 -0.161 0.000 0.645 194 Q CA 1.717 57.522 55.803 0.003 0.000 1.377 194 Q CB -0.638 28.123 28.738 0.039 0.000 1.486 194 Q HN 0.658 nan 8.270 nan 0.000 0.796 195 R N 1.066 121.446 120.500 -0.200 0.000 2.390 195 R HA 0.432 4.771 4.340 -0.001 0.000 0.291 195 R C -0.769 175.286 176.300 -0.408 0.000 1.070 195 R CA -0.077 55.853 56.100 -0.283 0.000 1.014 195 R CB 0.904 31.119 30.300 -0.141 0.000 1.007 195 R HN -0.058 nan 8.270 nan 0.000 0.466 196 V N 6.659 126.144 119.914 -0.715 0.000 2.540 196 V HA 0.464 4.583 4.120 -0.001 0.000 0.302 196 V C -0.185 175.579 176.094 -0.549 0.000 1.035 196 V CA -0.705 61.132 62.300 -0.772 0.000 0.873 196 V CB 1.828 32.763 31.823 -1.480 0.000 0.992 196 V HN 0.687 nan 8.190 nan 0.000 0.428 197 I N 3.651 124.072 120.570 -0.249 0.000 2.466 197 I HA 0.468 4.638 4.170 -0.001 0.000 0.289 197 I C -0.471 175.669 176.117 0.039 0.000 1.026 197 I CA -0.499 60.695 61.300 -0.176 0.000 1.078 197 I CB 1.823 39.695 38.000 -0.212 0.000 1.249 197 I HN 0.606 nan 8.210 nan 0.000 0.429 198 H N 5.304 124.319 119.070 -0.092 0.000 2.489 198 H HA 0.466 5.021 4.556 -0.001 0.000 0.322 198 H C -1.206 174.097 175.328 -0.042 0.000 1.091 198 H CA -0.496 55.625 56.048 0.123 0.000 1.291 198 H CB 1.565 31.446 29.762 0.199 0.000 1.436 198 H HN 0.415 nan 8.280 nan 0.000 0.480 202 D N -0.485 119.973 120.400 0.096 0.000 3.012 202 D HA -0.132 4.508 4.640 -0.001 0.000 0.222 202 D C -0.475 175.917 176.300 0.153 0.000 1.167 202 D CA 0.849 54.899 54.000 0.084 0.000 0.854 202 D CB -1.109 39.711 40.800 0.033 0.000 1.107 202 D HN 0.191 nan 8.370 nan 0.000 0.421 203 V N 0.328 120.377 119.914 0.224 0.000 2.588 203 V HA 0.231 4.351 4.120 -0.001 0.000 0.304 203 V C 0.477 176.735 176.094 0.274 0.000 1.042 203 V CA -1.106 61.324 62.300 0.217 0.000 0.877 203 V CB 2.418 34.324 31.823 0.138 0.000 0.996 203 V HN -0.007 nan 8.190 nan 0.000 0.425 204 K N 4.064 124.576 120.400 0.187 0.000 2.379 204 K HA 0.314 4.633 4.320 -0.001 0.000 0.284 204 K C 0.822 177.402 176.600 -0.035 0.000 1.044 204 K CA -0.076 56.144 56.287 -0.112 0.000 0.974 204 K CB 0.550 32.934 32.500 -0.194 0.000 0.962 204 K HN 0.794 nan 8.250 nan 0.000 0.474 205 I N 2.066 122.620 120.570 -0.028 0.000 4.187 205 I HA 0.193 4.363 4.170 -0.001 0.000 0.326 205 I C -0.655 175.464 176.117 0.004 0.000 1.302 205 I CA -0.483 60.835 61.300 0.031 0.000 1.196 205 I CB 0.147 38.204 38.000 0.095 0.000 1.095 205 I HN 0.423 nan 8.210 nan 0.000 0.411 206 L N -1.332 119.873 121.223 -0.030 0.000 2.947 206 L HA 0.677 5.016 4.340 -0.001 0.000 0.267 206 L C -1.123 175.715 176.870 -0.052 0.000 1.004 206 L CA -0.654 54.168 54.840 -0.030 0.000 0.937 206 L CB 1.386 43.424 42.059 -0.034 0.000 1.496 206 L HN 0.157 nan 8.230 nan 0.000 0.409 207 E N 0.633 120.839 120.200 0.010 0.000 2.352 207 E HA 0.756 5.105 4.350 -0.001 0.000 0.280 207 E C -2.007 174.659 176.600 0.110 0.000 0.930 207 E CA -0.573 55.803 56.400 -0.041 0.000 0.765 207 E CB 2.386 32.034 29.700 -0.087 0.000 1.219 207 E HN 0.739 nan 8.360 nan 0.000 0.434 208 F N 0.724 120.591 119.950 -0.138 0.000 2.831 208 F HA 0.580 5.106 4.527 -0.001 0.000 0.318 208 F C -1.745 173.935 175.800 -0.200 0.000 1.174 208 F CA -0.941 56.992 58.000 -0.112 0.000 0.918 208 F CB 1.307 40.280 39.000 -0.045 0.000 1.364 208 F HN 0.333 nan 8.300 nan 0.000 0.475 209 Q N 1.105 120.908 119.800 0.005 0.000 2.292 209 Q HA 0.532 4.871 4.340 -0.001 0.000 0.270 209 Q C -1.719 174.252 176.000 -0.049 0.000 1.024 209 Q CA -0.475 55.242 55.803 -0.144 0.000 0.768 209 Q CB 1.194 29.915 28.738 -0.029 0.000 1.250 209 Q HN 0.528 nan 8.270 nan 0.000 0.447 210 F N 1.909 121.741 119.950 -0.196 0.000 2.539 210 F HA 0.345 4.872 4.527 -0.001 0.000 0.340 210 F C 1.835 177.552 175.800 -0.139 0.000 1.185 210 F CA 1.271 59.045 58.000 -0.375 0.000 1.333 210 F CB 0.539 39.294 39.000 -0.408 0.000 1.152 210 F HN 0.808 nan 8.300 nan 0.000 0.602 211 G N 0.673 109.562 108.800 0.149 0.000 2.160 211 G HA2 -0.206 3.754 3.960 -0.001 0.000 0.251 211 G HA3 -0.206 3.754 3.960 -0.001 0.000 0.251 211 G C 0.029 175.029 174.900 0.166 0.000 1.008 211 G CA 0.342 45.531 45.100 0.147 0.000 0.724 211 G HN 1.044 nan 8.290 nan 0.000 0.514 212 T N -3.434 111.264 114.554 0.240 0.000 2.930 212 T HA 0.770 5.120 4.350 -0.001 0.000 0.290 212 T C -1.026 173.810 174.700 0.226 0.000 1.052 212 T CA -1.053 61.166 62.100 0.199 0.000 1.017 212 T CB 3.020 71.999 68.868 0.186 0.000 1.137 212 T HN -0.093 nan 8.240 nan 0.000 0.511 213 P HA -0.046 nan 4.420 nan 0.000 0.220 213 P C 1.675 179.063 177.300 0.147 0.000 1.148 213 P CA 0.466 63.648 63.100 0.136 0.000 0.803 213 P CB -0.169 31.589 31.700 0.096 0.000 0.782 214 V N -0.089 119.925 119.914 0.167 0.000 2.343 214 V HA -0.195 3.924 4.120 -0.001 0.000 0.247 214 V C 2.456 178.682 176.094 0.221 0.000 1.051 214 V CA 1.750 64.150 62.300 0.167 0.000 1.036 214 V CB -1.418 30.503 31.823 0.163 0.000 0.654 214 V HN 0.238 nan 8.190 nan 0.000 0.451 215 W N 1.333 122.694 121.300 0.101 0.000 2.335 215 W HA -0.273 4.386 4.660 -0.001 0.000 0.311 215 W C 2.721 179.297 176.519 0.095 0.000 1.213 215 W CA 2.109 59.521 57.345 0.111 0.000 1.274 215 W CB -0.162 29.418 29.460 0.199 0.000 1.148 215 W HN 0.170 nan 8.180 nan 0.000 0.498 216 R N 0.859 121.411 120.500 0.087 0.000 2.091 216 R HA -0.174 4.166 4.340 -0.001 0.000 0.238 216 R C 2.475 178.754 176.300 -0.036 0.000 1.136 216 R CA 2.315 58.398 56.100 -0.029 0.000 0.959 216 R CB -0.798 29.549 30.300 0.078 0.000 0.856 216 R HN 0.109 nan 8.270 nan 0.000 0.437 217 A N 0.690 123.520 122.820 0.017 0.000 1.902 217 A HA -0.118 4.201 4.320 -0.001 0.000 0.217 217 A C 2.173 179.779 177.584 0.038 0.000 1.181 217 A CA 1.341 53.400 52.037 0.037 0.000 0.623 217 A CB -0.526 18.529 19.000 0.093 0.000 0.818 217 A HN 0.360 nan 8.150 nan 0.000 0.443 218 L N -0.611 120.584 121.223 -0.046 0.000 2.056 218 L HA -0.148 4.192 4.340 -0.001 0.000 0.207 218 L C 2.511 179.275 176.870 -0.177 0.000 1.078 218 L CA 1.020 55.798 54.840 -0.102 0.000 0.749 218 L CB -0.577 41.362 42.059 -0.199 0.000 0.901 218 L HN 0.236 nan 8.230 nan 0.000 0.433 219 V N -0.324 119.375 119.914 -0.357 0.000 2.343 219 V HA -0.292 3.827 4.120 -0.001 0.000 0.247 219 V C 2.079 178.188 176.094 0.026 0.000 1.051 219 V CA 1.840 64.002 62.300 -0.230 0.000 1.036 219 V CB -0.565 31.029 31.823 -0.381 0.000 0.654 219 V HN 0.423 nan 8.190 nan 0.000 0.451 220 D N -0.849 119.565 120.400 0.023 0.000 2.182 220 D HA -0.151 4.488 4.640 -0.001 0.000 0.201 220 D C 1.918 178.105 176.300 -0.188 0.000 0.986 220 D CA 1.265 55.265 54.000 -0.000 0.000 0.847 220 D CB -0.254 40.441 40.800 -0.175 0.000 0.942 220 D HN 0.532 nan 8.370 nan 0.000 0.467 221 H N -0.592 118.490 119.070 0.020 0.000 2.539 221 H HA 0.176 4.731 4.556 -0.001 0.000 0.269 221 H C 0.880 176.188 175.328 -0.035 0.000 0.980 221 H CA 0.053 56.090 56.048 -0.018 0.000 1.152 221 H CB 0.292 30.026 29.762 -0.046 0.000 1.407 221 H HN 0.077 nan 8.280 nan 0.000 0.564 222 S N 0.650 116.383 115.700 0.054 0.000 2.707 222 S HA 0.122 4.592 4.470 -0.001 0.000 0.276 222 S C 1.500 176.043 174.600 -0.095 0.000 1.179 222 S CA -0.819 57.376 58.200 -0.008 0.000 0.992 222 S CB 2.076 65.330 63.200 0.090 0.000 1.030 222 S HN 0.394 nan 8.310 nan 0.000 0.554 223 K N -0.387 119.847 120.400 -0.277 0.000 2.360 223 K HA -0.100 4.220 4.320 -0.001 0.000 0.201 223 K C 0.646 176.993 176.600 -0.421 0.000 1.046 223 K CA 1.427 57.481 56.287 -0.387 0.000 0.940 223 K CB -0.700 31.492 32.500 -0.514 0.000 0.748 223 K HN 0.575 nan 8.250 nan 0.000 0.465 224 F N 1.728 121.682 119.950 0.006 0.000 2.797 224 F HA 0.173 4.699 4.527 -0.001 0.000 0.302 224 F C 1.138 176.945 175.800 0.013 0.000 1.130 224 F CA -0.347 57.640 58.000 -0.022 0.000 1.387 224 F CB 0.007 39.004 39.000 -0.004 0.000 1.107 224 F HN -0.074 nan 8.300 nan 0.000 0.577 225 S N 1.100 116.844 115.700 0.075 0.000 2.565 225 S HA 0.108 4.578 4.470 -0.001 0.000 0.276 225 S C 1.492 175.882 174.600 -0.350 0.000 1.326 225 S CA -0.696 57.448 58.200 -0.094 0.000 1.045 225 S CB 0.732 63.908 63.200 -0.041 0.000 0.918 225 S HN 0.498 nan 8.310 nan 0.000 0.505 226 K N 3.000 122.872 120.400 -0.881 0.000 2.280 226 K HA -0.076 4.244 4.320 -0.001 0.000 0.202 226 K C 0.642 176.826 176.600 -0.692 0.000 1.047 226 K CA 1.758 57.554 56.287 -0.818 0.000 0.942 226 K CB -0.365 31.479 32.500 -1.094 0.000 0.739 226 K HN 0.580 nan 8.250 nan 0.000 0.457 227 F N 1.424 121.176 119.950 -0.330 0.000 2.765 227 F HA 0.193 4.720 4.527 -0.000 0.000 0.302 227 F C 0.925 176.638 175.800 -0.146 0.000 1.111 227 F CA -0.459 57.415 58.000 -0.210 0.000 1.359 227 F CB 0.041 38.913 39.000 -0.214 0.000 1.097 227 F HN -0.089 nan 8.300 nan 0.000 0.577 228 S N 0.678 116.363 115.700 -0.025 0.000 2.510 228 S HA 0.119 4.589 4.470 -0.001 0.000 0.279 228 S C 1.182 175.769 174.600 -0.023 0.000 1.284 228 S CA -0.022 58.164 58.200 -0.023 0.000 1.059 228 S CB 0.279 63.440 63.200 -0.064 0.000 0.901 228 S HN 0.386 nan 8.310 nan 0.000 0.491 229 T N 1.464 116.013 114.554 -0.009 0.000 3.176 229 T HA 0.248 4.597 4.350 -0.001 0.000 0.263 229 T C 0.622 175.312 174.700 -0.017 0.000 1.021 229 T CA -0.392 61.702 62.100 -0.010 0.000 0.905 229 T CB 0.033 68.901 68.868 -0.001 0.000 1.057 229 T HN 0.445 nan 8.240 nan 0.000 0.558 230 S N 2.347 118.030 115.700 -0.028 0.000 2.572 230 S HA 0.237 4.707 4.470 -0.001 0.000 0.279 230 S C -1.523 173.063 174.600 -0.024 0.000 1.341 230 S CA -1.150 57.031 58.200 -0.032 0.000 1.043 230 S CB 0.895 64.063 63.200 -0.054 0.000 0.887 230 S HN 0.113 nan 8.310 nan 0.000 0.516 231 P HA 0.074 nan 4.420 nan 0.000 0.233 231 P C 0.047 177.347 177.300 -0.000 0.000 1.167 231 P CA 0.734 63.831 63.100 -0.006 0.000 0.770 231 P CB 0.032 31.730 31.700 -0.002 0.000 0.837 232 E N 0.266 120.459 120.200 -0.011 0.000 2.419 232 E HA 0.032 4.382 4.350 -0.001 0.000 0.190 232 E C 0.230 176.813 176.600 -0.029 0.000 1.040 232 E CA -0.260 56.137 56.400 -0.006 0.000 0.900 232 E CB -0.135 29.562 29.700 -0.006 0.000 1.054 232 E HN 0.444 nan 8.360 nan 0.000 0.462 233 K N 1.037 121.415 120.400 -0.037 0.000 2.485 233 K HA 0.048 4.368 4.320 -0.001 0.000 0.277 233 K C 0.021 176.606 176.600 -0.026 0.000 0.990 233 K CA -0.002 56.248 56.287 -0.062 0.000 0.994 233 K CB 0.200 32.670 32.500 -0.050 0.000 0.906 233 K HN 0.076 nan 8.250 nan 0.000 0.488 234 C N 1.543 120.800 119.300 -0.070 0.000 3.335 234 C HA 0.333 4.792 4.460 -0.001 0.000 0.217 234 C C -1.340 173.587 174.990 -0.104 0.000 1.330 234 C CA -1.809 57.189 59.018 -0.033 0.000 1.470 234 C CB 0.189 27.952 27.740 0.039 0.000 1.806 234 C HN 0.741 nan 8.230 nan 0.000 0.468 235 P HA -0.117 nan 4.420 nan 0.000 0.222 235 P C 1.171 178.442 177.300 -0.048 0.000 1.147 235 P CA 1.545 64.597 63.100 -0.079 0.000 0.790 235 P CB 0.294 31.934 31.700 -0.101 0.000 0.780 236 E N 0.034 120.216 120.200 -0.031 0.000 2.409 236 E HA -0.026 4.323 4.350 -0.001 0.000 0.198 236 E C 1.902 178.491 176.600 -0.019 0.000 1.024 236 E CA 0.617 57.041 56.400 0.039 0.000 0.861 236 E CB -0.273 29.535 29.700 0.180 0.000 0.788 236 E HN 0.257 nan 8.360 nan 0.000 0.521 237 A N 0.417 123.054 122.820 -0.305 0.000 2.167 237 A HA -0.122 4.197 4.320 -0.001 0.000 0.214 237 A C 1.738 179.313 177.584 -0.015 0.000 1.151 237 A CA 0.284 52.129 52.037 -0.320 0.000 0.735 237 A CB -0.381 18.280 19.000 -0.564 0.000 0.802 237 A HN 0.308 nan 8.150 nan 0.000 0.467 238 Y N 1.219 121.468 120.300 -0.085 0.000 2.097 238 Y HA -0.241 4.308 4.550 -0.001 0.000 0.282 238 Y C 1.905 177.786 175.900 -0.031 0.000 1.152 238 Y CA 2.121 60.188 58.100 -0.055 0.000 1.136 238 Y CB -0.174 38.228 38.460 -0.095 0.000 0.975 238 Y HN 0.403 nan 8.280 nan 0.000 0.498 239 D N 0.227 120.594 120.400 -0.054 0.000 2.149 239 D HA -0.084 4.556 4.640 -0.001 0.000 0.201 239 D C 1.001 177.244 176.300 -0.094 0.000 0.972 239 D CA 0.682 54.596 54.000 -0.143 0.000 0.835 239 D CB -0.139 40.641 40.800 -0.033 0.000 0.966 239 D HN 0.252 nan 8.370 nan 0.000 0.476 243 Q N 0.607 120.430 119.800 0.037 0.000 2.280 243 Q HA 0.221 4.560 4.340 -0.001 0.000 0.201 243 Q C 0.431 176.338 176.000 -0.154 0.000 0.890 243 Q CA 0.159 55.939 55.803 -0.040 0.000 0.947 243 Q CB 0.198 28.906 28.738 -0.051 0.000 1.081 243 Q HN 0.408 nan 8.270 nan 0.000 0.502 244 C N 0.999 120.179 119.300 -0.201 0.000 2.563 244 C HA 0.236 4.695 4.460 -0.001 0.000 0.411 244 C C 1.835 176.162 174.990 -1.105 0.000 1.386 244 C CA 1.138 59.811 59.018 -0.575 0.000 1.703 244 C CB -0.594 26.774 27.740 -0.621 0.000 2.596 244 C HN 0.862 nan 8.230 nan 0.000 0.605 245 G N 2.725 110.979 108.800 -0.911 0.000 2.179 245 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.260 245 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.260 245 G C 0.770 175.496 174.900 -0.290 0.000 0.977 245 G CA 0.558 45.239 45.100 -0.699 0.000 0.641 245 G HN 0.808 nan 8.290 nan 0.000 0.533 246 K N 0.207 120.463 120.400 -0.240 0.000 2.444 246 K HA 0.127 4.447 4.320 -0.001 0.000 0.193 246 K C 1.095 177.640 176.600 -0.091 0.000 1.024 246 K CA 1.059 57.272 56.287 -0.125 0.000 1.077 246 K CB 0.103 32.544 32.500 -0.099 0.000 0.833 246 K HN 0.703 nan 8.250 nan 0.000 0.517 247 Q N -0.401 119.338 119.800 -0.100 0.000 2.590 247 Q HA 0.392 4.731 4.340 -0.001 0.000 0.295 247 Q C -3.298 172.660 176.000 -0.069 0.000 0.973 247 Q CA -2.687 53.071 55.803 -0.076 0.000 0.768 247 Q CB 0.708 29.399 28.738 -0.077 0.000 1.479 247 Q HN -0.269 nan 8.270 nan 0.000 0.419 248 P HA 0.446 nan 4.420 nan 0.000 0.270 248 P C -0.451 176.767 177.300 -0.137 0.000 1.223 248 P CA 0.390 63.445 63.100 -0.076 0.000 0.785 248 P CB 0.485 32.110 31.700 -0.125 0.000 0.923 249 G N -0.163 108.557 108.800 -0.134 0.000 2.682 249 G HA2 0.531 4.491 3.960 -0.001 0.000 0.290 249 G HA3 0.531 4.491 3.960 -0.001 0.000 0.290 249 G C -1.979 172.805 174.900 -0.193 0.000 1.425 249 G CA -0.440 44.561 45.100 -0.165 0.000 0.807 249 G HN 0.242 nan 8.290 nan 0.000 0.482 250 Y N -0.546 119.774 120.300 0.034 0.000 2.335 250 Y HA 0.612 5.162 4.550 -0.001 0.000 0.323 250 Y C 0.844 176.783 175.900 0.065 0.000 1.224 250 Y CA -0.412 57.710 58.100 0.036 0.000 1.241 250 Y CB 1.536 40.009 38.460 0.022 0.000 1.235 250 Y HN 0.244 nan 8.280 nan 0.000 0.492 251 I N 1.735 122.429 120.570 0.207 0.000 2.392 251 I HA 0.669 4.839 4.170 -0.001 0.000 0.295 251 I C 0.493 176.682 176.117 0.119 0.000 0.985 251 I CA 0.039 61.353 61.300 0.024 0.000 1.221 251 I CB 1.241 38.989 38.000 -0.420 0.000 1.366 251 I HN 0.770 nan 8.210 nan 0.000 0.467 255 D N 2.057 122.538 120.400 0.134 0.000 2.419 255 D HA 0.009 4.649 4.640 -0.001 0.000 0.236 255 D C 0.012 175.924 176.300 -0.646 0.000 1.165 255 D CA 1.270 55.079 54.000 -0.318 0.000 0.882 255 D CB 0.434 41.132 40.800 -0.170 0.000 1.201 255 D HN 0.674 nan 8.370 nan 0.000 0.443 256 H N 0.321 118.530 119.070 -1.436 0.000 2.820 256 H HA -0.149 4.407 4.556 -0.001 0.000 0.295 256 H C 0.575 175.411 175.328 -0.820 0.000 1.187 256 H CA 0.966 56.293 56.048 -1.202 0.000 1.144 256 H CB -1.796 27.741 29.762 -0.374 0.000 1.354 256 H HN 0.394 nan 8.280 nan 0.000 0.395 257 G N 0.926 109.325 108.800 -0.668 0.000 3.343 257 G HA2 0.318 4.278 3.960 -0.001 0.000 0.264 257 G HA3 0.318 4.278 3.960 -0.001 0.000 0.264 257 G C -0.100 174.695 174.900 -0.174 0.000 0.884 257 G CA -0.485 44.473 45.100 -0.237 0.000 1.916 257 G HN 0.188 nan 8.290 nan 0.000 0.618 258 Y N 0.106 120.429 120.300 0.038 0.000 2.511 258 Y HA 0.322 4.871 4.550 -0.001 0.000 0.332 258 Y C 1.620 177.517 175.900 -0.004 0.000 1.177 258 Y CA 1.009 59.138 58.100 0.048 0.000 1.422 258 Y CB 1.338 39.831 38.460 0.054 0.000 1.271 258 Y HN 0.573 nan 8.280 nan 0.000 0.550 259 G N 1.354 110.227 108.800 0.122 0.000 2.155 259 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.257 259 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.257 259 G C -0.617 174.261 174.900 -0.036 0.000 0.983 259 G CA 0.135 45.255 45.100 0.033 0.000 0.676 259 G HN 0.551 nan 8.290 nan 0.000 0.528 260 V N 0.292 120.162 119.914 -0.072 0.000 2.417 260 V HA 0.606 4.725 4.120 -0.001 0.000 0.291 260 V C 0.511 176.397 176.094 -0.347 0.000 1.024 260 V CA -0.704 61.474 62.300 -0.203 0.000 0.861 260 V CB 1.653 33.361 31.823 -0.192 0.000 0.985 260 V HN 0.403 nan 8.190 nan 0.000 0.436 261 C N 5.028 124.063 119.300 -0.443 0.000 2.456 261 C HA 0.801 5.260 4.460 -0.001 0.000 0.325 261 C C -0.528 174.265 174.990 -0.328 0.000 1.217 261 C CA -0.825 58.035 59.018 -0.263 0.000 1.687 261 C CB 0.921 28.631 27.740 -0.050 0.000 2.270 261 C HN 0.718 nan 8.230 nan 0.000 0.499 262 F N 2.317 122.437 119.950 0.284 0.000 2.540 262 F HA 0.791 5.317 4.527 -0.001 0.000 0.317 262 F C 0.407 176.309 175.800 0.170 0.000 1.104 262 F CA -0.624 57.538 58.000 0.271 0.000 0.913 262 F CB 1.332 40.378 39.000 0.078 0.000 1.170 262 F HN 0.656 nan 8.300 nan 0.000 0.450 263 R N 0.441 121.169 120.500 0.380 0.000 2.766 263 R HA 0.532 4.872 4.340 -0.001 0.000 0.270 263 R C -1.203 175.201 176.300 0.174 0.000 1.035 263 R CA -1.076 55.184 56.100 0.266 0.000 0.911 263 R CB 0.837 31.166 30.300 0.048 0.000 1.243 263 R HN 0.496 nan 8.270 nan 0.000 0.460 264 N N 0.237 119.027 118.700 0.151 0.000 2.671 264 N HA -0.148 4.592 4.740 -0.001 0.000 0.261 264 N C -1.003 174.511 175.510 0.005 0.000 1.053 264 N CA 1.117 54.172 53.050 0.008 0.000 0.732 264 N CB -1.124 37.290 38.487 -0.121 0.000 0.887 264 N HN 0.503 nan 8.380 nan 0.000 0.546 265 I N 0.757 121.410 120.570 0.138 0.000 2.312 265 I HA 0.396 4.566 4.170 -0.001 0.000 0.290 265 I C 0.824 176.996 176.117 0.092 0.000 1.008 265 I CA -0.585 60.795 61.300 0.133 0.000 1.226 265 I CB 1.075 39.291 38.000 0.360 0.000 1.371 265 I HN 0.186 nan 8.210 nan 0.000 0.468 266 R N 6.128 126.618 120.500 -0.016 0.000 2.734 266 R HA 0.837 5.176 4.340 -0.001 0.000 0.271 266 R C -1.782 174.646 176.300 0.213 0.000 1.021 266 R CA -0.971 55.165 56.100 0.060 0.000 0.893 266 R CB 2.479 32.747 30.300 -0.054 0.000 1.244 266 R HN 0.589 nan 8.270 nan 0.000 0.464 267 I N 0.269 121.032 120.570 0.321 0.000 2.827 267 I HA 0.421 4.590 4.170 -0.001 0.000 0.298 267 I C -1.705 174.488 176.117 0.127 0.000 1.235 267 I CA -0.857 60.577 61.300 0.223 0.000 1.021 267 I CB 2.561 40.413 38.000 -0.246 0.000 1.259 267 I HN 0.761 nan 8.210 nan 0.000 0.427 268 K N 6.282 126.590 120.400 -0.154 0.000 2.450 268 K HA 0.421 4.741 4.320 -0.001 0.000 0.257 268 K C -1.020 175.481 176.600 -0.164 0.000 0.953 268 K CA -0.538 55.510 56.287 -0.397 0.000 0.844 268 K CB 1.324 33.176 32.500 -1.081 0.000 1.103 268 K HN 0.537 nan 8.250 nan 0.000 0.429 269 E N 4.205 124.372 120.200 -0.055 0.000 2.354 269 E HA 0.165 4.515 4.350 -0.001 0.000 0.269 269 E C -0.226 176.377 176.600 0.005 0.000 1.036 269 E CA -0.219 56.221 56.400 0.067 0.000 0.876 269 E CB 1.165 30.947 29.700 0.137 0.000 1.009 269 E HN 0.428 nan 8.360 nan 0.000 0.416 270 L N 0.000 121.257 121.223 0.057 0.000 2.949 270 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 270 L CA 0.000 54.860 54.840 0.033 0.000 0.813 270 L CB 0.000 42.072 42.059 0.021 0.000 0.961 270 L HN 0.000 nan 8.230 nan 0.000 0.502