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 2whg_1_B DATA FIRST_RESID 32 DATA SEQUENCE EYPTVNEIPV GEVRLYQIAD GVWSHIATQS FDGAVYPSNG LIVRDGDELL DATA SEQUENCE LIDTAWGAKN TAALLAEIEK QIGLPVTRAV STHFHDDRVG GVDVLRAAGV DATA SEQUENCE ATYASPSTRR LAEAEGNEIP THSLEGLSSS GDAVRFGPVE LFYPGAAHST DATA SEQUENCE DNLVVYVPSA NVLYGGCAVH ELSRTSAGNV ADADLAEWPT SVERIQKHYP DATA SEQUENCE EAEVVIPGHG LPGGLDLLQH TANVVKAHKN 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 32 E HA 0.000 nan 4.350 nan 0.000 0.291 32 E C 0.000 176.740 176.600 0.234 0.000 1.382 32 E CA 0.000 56.517 56.400 0.195 0.000 0.976 32 E CB 0.000 29.830 29.700 0.217 0.000 0.812 33 Y N 3.646 123.935 120.300 -0.018 0.000 2.620 33 Y HA 0.221 4.763 4.550 -0.012 0.000 0.330 33 Y C -2.061 173.790 175.900 -0.083 0.000 1.186 33 Y CA -1.264 56.674 58.100 -0.270 0.000 1.467 33 Y CB 0.638 38.852 38.460 -0.410 0.000 1.262 33 Y HN -0.034 nan 8.280 nan 0.000 0.550 34 P HA 0.079 nan 4.420 nan 0.000 0.268 34 P C -0.809 176.494 177.300 0.005 0.000 1.204 34 P CA -0.015 63.009 63.100 -0.127 0.000 0.768 34 P CB 0.598 32.184 31.700 -0.190 0.000 0.842 35 T N -1.628 112.956 114.554 0.050 0.000 2.949 35 T HA 0.229 4.572 4.350 -0.012 0.000 0.287 35 T C 0.997 175.735 174.700 0.063 0.000 1.034 35 T CA -0.623 61.526 62.100 0.081 0.000 1.018 35 T CB 1.124 70.032 68.868 0.068 0.000 1.135 35 T HN 0.143 nan 8.240 nan 0.000 0.532 36 V N 1.399 121.356 119.914 0.072 0.000 2.392 36 V HA -0.190 3.923 4.120 -0.012 0.000 0.249 36 V C 2.258 178.375 176.094 0.037 0.000 1.059 36 V CA 2.851 65.188 62.300 0.061 0.000 1.051 36 V CB -1.444 30.415 31.823 0.061 0.000 0.658 36 V HN 1.001 nan 8.190 nan 0.000 0.455 37 N N 1.070 119.788 118.700 0.030 0.000 2.205 37 N HA -0.211 4.522 4.740 -0.012 0.000 0.186 37 N C 1.582 177.104 175.510 0.021 0.000 1.015 37 N CA 2.246 55.308 53.050 0.020 0.000 0.862 37 N CB -0.353 38.144 38.487 0.017 0.000 0.986 37 N HN 0.798 nan 8.380 nan 0.000 0.429 38 E N -0.853 119.362 120.200 0.025 0.000 2.465 38 E HA 0.172 4.515 4.350 -0.012 0.000 0.191 38 E C -0.275 176.337 176.600 0.020 0.000 1.053 38 E CA 0.062 56.475 56.400 0.021 0.000 0.869 38 E CB 0.448 30.162 29.700 0.022 0.000 0.977 38 E HN 0.427 nan 8.360 nan 0.000 0.483 39 I N 2.486 123.070 120.570 0.023 0.000 2.411 39 I HA 0.278 4.441 4.170 -0.012 0.000 0.284 39 I C -2.431 173.697 176.117 0.019 0.000 1.012 39 I CA -2.623 58.691 61.300 0.024 0.000 1.119 39 I CB 1.350 39.370 38.000 0.034 0.000 1.261 39 I HN -0.209 nan 8.210 nan 0.000 0.448 40 P HA 0.115 nan 4.420 nan 0.000 0.272 40 P C -0.183 177.120 177.300 0.006 0.000 1.223 40 P CA -0.368 62.737 63.100 0.008 0.000 0.784 40 P CB 0.556 32.260 31.700 0.006 0.000 0.923 41 V N 1.985 121.899 119.914 -0.001 0.000 2.681 41 V HA 0.113 4.226 4.120 -0.012 0.000 0.306 41 V C 1.784 177.874 176.094 -0.006 0.000 1.077 41 V CA 1.977 64.273 62.300 -0.008 0.000 1.224 41 V CB -0.763 31.052 31.823 -0.013 0.000 0.879 41 V HN 1.057 nan 8.190 nan 0.000 0.494 42 G N 3.295 112.090 108.800 -0.008 0.000 2.168 42 G HA2 -0.226 3.727 3.960 -0.012 0.000 0.263 42 G HA3 -0.226 3.727 3.960 -0.012 0.000 0.263 42 G C 0.078 174.981 174.900 0.005 0.000 0.977 42 G CA 0.471 45.569 45.100 -0.003 0.000 0.659 42 G HN 0.745 nan 8.290 nan 0.000 0.533 43 E N -0.808 119.398 120.200 0.010 0.000 2.232 43 E HA 0.680 5.023 4.350 -0.012 0.000 0.265 43 E C -0.512 176.105 176.600 0.027 0.000 1.001 43 E CA -0.912 55.496 56.400 0.014 0.000 0.870 43 E CB 2.539 32.246 29.700 0.011 0.000 1.175 43 E HN 0.133 nan 8.360 nan 0.000 0.407 44 V N 1.628 121.557 119.914 0.025 0.000 2.709 44 V HA 0.383 4.496 4.120 -0.012 0.000 0.308 44 V C -0.410 175.704 176.094 0.034 0.000 1.062 44 V CA -0.985 61.339 62.300 0.041 0.000 0.901 44 V CB 1.892 33.733 31.823 0.030 0.000 1.003 44 V HN 0.533 nan 8.190 nan 0.000 0.425 45 R N 3.858 124.385 120.500 0.045 0.000 2.664 45 R HA 0.718 5.051 4.340 -0.012 0.000 0.286 45 R C -1.215 175.126 176.300 0.068 0.000 0.967 45 R CA -0.675 55.447 56.100 0.037 0.000 0.933 45 R CB 2.102 32.406 30.300 0.007 0.000 1.146 45 R HN 0.559 nan 8.270 nan 0.000 0.468 46 L N 2.219 123.490 121.223 0.081 0.000 2.325 46 L HA 0.479 4.811 4.340 -0.012 0.000 0.278 46 L C -0.819 176.181 176.870 0.217 0.000 1.023 46 L CA -1.030 53.898 54.840 0.146 0.000 0.811 46 L CB 1.167 43.274 42.059 0.080 0.000 1.249 46 L HN 0.505 nan 8.230 nan 0.000 0.431 47 Y N 1.902 122.277 120.300 0.125 0.000 2.338 47 Y HA 0.285 4.828 4.550 -0.012 0.000 0.333 47 Y C -0.085 175.934 175.900 0.199 0.000 0.968 47 Y CA -0.853 57.306 58.100 0.098 0.000 1.123 47 Y CB 1.783 40.198 38.460 -0.075 0.000 1.165 47 Y HN 0.537 nan 8.280 nan 0.000 0.452 48 Q N 5.895 125.550 119.800 -0.243 0.000 2.286 48 Q HA 0.175 4.508 4.340 -0.012 0.000 0.265 48 Q C 0.114 175.883 176.000 -0.385 0.000 1.080 48 Q CA 0.347 55.943 55.803 -0.346 0.000 0.906 48 Q CB 0.245 28.782 28.738 -0.335 0.000 1.227 48 Q HN 0.848 nan 8.270 nan 0.000 0.409 49 I N 2.101 122.578 120.570 -0.155 0.000 2.400 49 I HA 0.185 4.348 4.170 -0.012 0.000 0.248 49 I C 0.731 176.777 176.117 -0.118 0.000 1.109 49 I CA 1.041 62.336 61.300 -0.007 0.000 1.425 49 I CB -1.016 37.033 38.000 0.082 0.000 1.094 49 I HN 0.668 nan 8.210 nan 0.000 0.425 50 A N -0.345 122.329 122.820 -0.242 0.000 2.564 50 A HA 0.375 4.688 4.320 -0.012 0.000 0.291 50 A C -1.270 176.101 177.584 -0.356 0.000 1.102 50 A CA -0.672 51.226 52.037 -0.232 0.000 0.660 50 A CB 0.462 19.361 19.000 -0.169 0.000 1.283 50 A HN 0.046 nan 8.150 nan 0.000 0.430 51 D N 0.953 121.188 120.400 -0.274 0.000 2.502 51 D HA 0.377 5.010 4.640 -0.012 0.000 0.249 51 D C 1.377 177.465 176.300 -0.354 0.000 1.188 51 D CA 2.305 56.132 54.000 -0.289 0.000 0.890 51 D CB 0.335 41.035 40.800 -0.167 0.000 1.140 51 D HN 1.654 nan 8.370 nan 0.000 0.505 52 G N 1.674 110.143 108.800 -0.551 0.000 2.168 52 G HA2 -0.238 3.715 3.960 -0.012 0.000 0.257 52 G HA3 -0.238 3.715 3.960 -0.012 0.000 0.257 52 G C 0.133 174.714 174.900 -0.532 0.000 0.997 52 G CA 0.375 45.163 45.100 -0.519 0.000 0.708 52 G HN 0.498 nan 8.290 nan 0.000 0.520 53 V N 0.449 119.914 119.914 -0.747 0.000 2.577 53 V HA 0.741 4.854 4.120 -0.012 0.000 0.303 53 V C -0.136 175.724 176.094 -0.389 0.000 1.042 53 V CA -1.064 61.040 62.300 -0.327 0.000 0.872 53 V CB 1.499 33.216 31.823 -0.176 0.000 0.998 53 V HN 0.316 nan 8.190 nan 0.000 0.423 54 W N 1.760 123.082 121.300 0.037 0.000 2.950 54 W HA 0.620 5.272 4.660 -0.012 0.000 0.340 54 W C 0.142 176.728 176.519 0.112 0.000 1.139 54 W CA -0.741 56.651 57.345 0.078 0.000 1.188 54 W CB 2.450 31.950 29.460 0.066 0.000 1.426 54 W HN 0.592 nan 8.180 nan 0.000 0.531 55 S N 0.375 116.320 115.700 0.408 0.000 2.617 55 S HA 0.572 5.035 4.470 -0.012 0.000 0.283 55 S C -0.814 173.943 174.600 0.261 0.000 1.189 55 S CA -0.514 57.856 58.200 0.283 0.000 1.036 55 S CB 1.402 64.800 63.200 0.331 0.000 1.014 55 S HN 0.486 nan 8.310 nan 0.000 0.522 56 H N -0.814 118.361 119.070 0.174 0.000 2.524 56 H HA 0.801 5.350 4.556 -0.012 0.000 0.353 56 H C -1.314 174.076 175.328 0.103 0.000 1.136 56 H CA -1.184 54.928 56.048 0.108 0.000 1.193 56 H CB 0.678 30.479 29.762 0.063 0.000 1.558 56 H HN 0.523 nan 8.280 nan 0.000 0.515 57 I N 2.022 122.699 120.570 0.178 0.000 2.499 57 I HA 0.694 4.857 4.170 -0.012 0.000 0.288 57 I C -0.417 175.790 176.117 0.150 0.000 1.048 57 I CA -0.479 60.895 61.300 0.123 0.000 1.062 57 I CB 1.817 39.816 38.000 -0.002 0.000 1.238 57 I HN 0.997 nan 8.210 nan 0.000 0.426 58 A N 3.265 126.198 122.820 0.188 0.000 2.524 58 A HA 0.993 5.306 4.320 -0.012 0.000 0.286 58 A C -0.467 177.221 177.584 0.174 0.000 1.203 58 A CA -0.443 51.690 52.037 0.160 0.000 0.736 58 A CB 1.736 20.837 19.000 0.168 0.000 1.322 58 A HN 0.655 nan 8.150 nan 0.000 0.424 59 T N -1.850 112.767 114.554 0.106 0.000 2.930 59 T HA 0.759 5.102 4.350 -0.012 0.000 0.290 59 T C -0.744 173.903 174.700 -0.089 0.000 1.052 59 T CA -0.612 61.530 62.100 0.070 0.000 1.017 59 T CB 1.859 70.757 68.868 0.050 0.000 1.137 59 T HN 0.977 nan 8.240 nan 0.000 0.511 60 Q N 0.034 119.696 119.800 -0.230 0.000 2.479 60 Q HA 0.507 4.840 4.340 -0.012 0.000 0.276 60 Q C -1.483 174.308 176.000 -0.348 0.000 0.989 60 Q CA -0.372 55.116 55.803 -0.525 0.000 0.864 60 Q CB 2.349 30.216 28.738 -1.451 0.000 1.444 60 Q HN 0.843 nan 8.270 nan 0.000 0.388 61 S N 2.429 117.986 115.700 -0.239 0.000 2.528 61 S HA 0.683 5.146 4.470 -0.012 0.000 0.277 61 S C -1.052 173.558 174.600 0.016 0.000 1.297 61 S CA -0.136 58.029 58.200 -0.057 0.000 1.052 61 S CB -0.052 63.121 63.200 -0.045 0.000 0.917 61 S HN 0.432 nan 8.310 nan 0.000 0.492 62 F N 2.843 122.795 119.950 0.004 0.000 2.623 62 F HA 0.312 4.832 4.527 -0.012 0.000 0.323 62 F C -0.266 175.607 175.800 0.122 0.000 1.158 62 F CA -0.599 57.413 58.000 0.021 0.000 1.030 62 F CB 1.247 40.224 39.000 -0.038 0.000 1.280 62 F HN 0.612 nan 8.300 nan 0.000 0.474 63 D N 4.499 124.498 120.400 -0.668 0.000 2.751 63 D HA -0.148 4.485 4.640 -0.012 0.000 0.233 63 D C 0.951 177.152 176.300 -0.166 0.000 1.149 63 D CA 2.432 56.077 54.000 -0.592 0.000 0.682 63 D CB -1.046 39.132 40.800 -1.037 0.000 1.068 63 D HN 1.649 nan 8.370 nan 0.000 0.429 64 G N -2.532 106.224 108.800 -0.072 0.000 2.175 64 G HA2 0.095 4.048 3.960 -0.012 0.000 0.244 64 G HA3 0.095 4.048 3.960 -0.012 0.000 0.244 64 G C 0.428 175.349 174.900 0.034 0.000 0.982 64 G CA 0.773 45.865 45.100 -0.014 0.000 0.641 64 G HN 1.450 nan 8.290 nan 0.000 0.527 65 A N -1.072 121.817 122.820 0.115 0.000 2.486 65 A HA 0.894 5.207 4.320 -0.012 0.000 0.289 65 A C -0.517 177.168 177.584 0.168 0.000 1.176 65 A CA -0.120 51.974 52.037 0.095 0.000 0.757 65 A CB 1.895 20.896 19.000 0.002 0.000 1.337 65 A HN 1.178 nan 8.150 nan 0.000 0.423 66 V N 1.226 121.174 119.914 0.057 0.000 2.350 66 V HA 0.394 4.507 4.120 -0.012 0.000 0.276 66 V C -1.317 174.826 176.094 0.082 0.000 1.028 66 V CA -0.151 62.202 62.300 0.089 0.000 0.860 66 V CB 0.253 32.090 31.823 0.024 0.000 0.990 66 V HN 0.665 nan 8.190 nan 0.000 0.453 67 Y N 6.739 127.091 120.300 0.086 0.000 2.387 67 Y HA 0.570 5.113 4.550 -0.011 0.000 0.336 67 Y C -1.979 174.059 175.900 0.230 0.000 1.067 67 Y CA -2.778 55.438 58.100 0.194 0.000 1.114 67 Y CB 1.752 40.414 38.460 0.336 0.000 1.208 67 Y HN 0.427 nan 8.280 nan 0.000 0.458 68 P HA 0.350 nan 4.420 nan 0.000 0.278 68 P C -0.893 176.751 177.300 0.572 0.000 1.266 68 P CA -0.486 62.841 63.100 0.378 0.000 0.807 68 P CB 1.825 33.682 31.700 0.263 0.000 1.094 69 S N -0.113 115.828 115.700 0.402 0.000 2.570 69 S HA 0.525 4.988 4.470 -0.012 0.000 0.270 69 S C -1.074 173.564 174.600 0.063 0.000 1.149 69 S CA -0.862 57.425 58.200 0.145 0.000 0.837 69 S CB 1.138 64.370 63.200 0.053 0.000 1.124 69 S HN 0.354 nan 8.310 nan 0.000 0.465 70 N N -0.146 118.503 118.700 -0.085 0.000 2.404 70 N HA 0.829 5.562 4.740 -0.012 0.000 0.297 70 N C -0.095 175.336 175.510 -0.132 0.000 1.163 70 N CA -0.285 52.737 53.050 -0.046 0.000 0.864 70 N CB 1.922 40.425 38.487 0.027 0.000 1.247 70 N HN 1.021 nan 8.380 nan 0.000 0.510 71 G N -0.431 108.083 108.800 -0.477 0.000 2.921 71 G HA2 0.670 4.623 3.960 -0.012 0.000 0.291 71 G HA3 0.670 4.623 3.960 -0.012 0.000 0.291 71 G C -1.811 172.800 174.900 -0.482 0.000 1.370 71 G CA -0.211 44.544 45.100 -0.574 0.000 0.847 71 G HN 0.368 nan 8.290 nan 0.000 0.532 72 L N -0.747 120.274 121.223 -0.337 0.000 2.371 72 L HA 0.799 5.132 4.340 -0.012 0.000 0.262 72 L C -1.118 175.803 176.870 0.085 0.000 1.006 72 L CA -0.760 53.997 54.840 -0.138 0.000 0.818 72 L CB 2.198 44.006 42.059 -0.418 0.000 1.354 72 L HN 0.466 nan 8.230 nan 0.000 0.415 73 I N 3.474 124.162 120.570 0.196 0.000 2.466 73 I HA 0.540 4.703 4.170 -0.012 0.000 0.289 73 I C -1.187 175.125 176.117 0.324 0.000 1.026 73 I CA -0.762 60.672 61.300 0.224 0.000 1.078 73 I CB 2.005 40.107 38.000 0.169 0.000 1.249 73 I HN 0.129 nan 8.210 nan 0.000 0.429 74 V N 5.861 125.904 119.914 0.215 0.000 2.444 74 V HA 0.408 4.521 4.120 -0.012 0.000 0.294 74 V C 0.241 176.459 176.094 0.207 0.000 1.022 74 V CA -0.813 61.606 62.300 0.199 0.000 0.850 74 V CB 1.787 33.660 31.823 0.083 0.000 0.992 74 V HN 0.700 nan 8.190 nan 0.000 0.426 75 R N 2.608 123.272 120.500 0.275 0.000 2.502 75 R HA 0.047 4.380 4.340 -0.012 0.000 0.292 75 R C -0.572 175.784 176.300 0.093 0.000 0.998 75 R CA 0.339 56.557 56.100 0.197 0.000 1.056 75 R CB 0.248 30.672 30.300 0.207 0.000 0.939 75 R HN 0.790 nan 8.270 nan 0.000 0.411 76 D N 3.998 124.435 120.400 0.062 0.000 2.456 76 D HA 0.258 4.891 4.640 -0.012 0.000 0.287 76 D C 0.714 177.020 176.300 0.009 0.000 1.186 76 D CA 0.691 54.703 54.000 0.021 0.000 0.916 76 D CB 0.621 41.424 40.800 0.005 0.000 1.029 76 D HN 0.775 nan 8.370 nan 0.000 0.498 77 G N 3.828 112.636 108.800 0.012 0.000 2.620 77 G HA2 -0.367 3.586 3.960 -0.012 0.000 0.315 77 G HA3 -0.367 3.586 3.960 -0.012 0.000 0.315 77 G C 0.738 175.649 174.900 0.017 0.000 1.179 77 G CA 0.671 45.776 45.100 0.008 0.000 0.971 77 G HN 0.548 nan 8.290 nan 0.000 0.544 78 D N 2.010 122.416 120.400 0.009 0.000 2.349 78 D HA 0.237 4.870 4.640 -0.012 0.000 0.214 78 D C 0.850 177.156 176.300 0.009 0.000 1.063 78 D CA 0.990 54.996 54.000 0.010 0.000 0.847 78 D CB 0.249 41.051 40.800 0.004 0.000 0.933 78 D HN 0.731 nan 8.370 nan 0.000 0.513 79 E N -0.253 119.953 120.200 0.009 0.000 2.396 79 E HA 0.661 5.004 4.350 -0.012 0.000 0.251 79 E C -0.599 176.011 176.600 0.017 0.000 0.949 79 E CA -1.016 55.387 56.400 0.006 0.000 0.834 79 E CB 2.103 31.804 29.700 0.001 0.000 1.309 79 E HN -0.051 nan 8.360 nan 0.000 0.405 80 L N 1.683 122.912 121.223 0.010 0.000 2.365 80 L HA 0.425 4.758 4.340 -0.012 0.000 0.273 80 L C -1.181 175.712 176.870 0.039 0.000 1.000 80 L CA -1.057 53.795 54.840 0.021 0.000 0.819 80 L CB 1.461 43.499 42.059 -0.035 0.000 1.284 80 L HN 0.287 nan 8.230 nan 0.000 0.418 81 L N 3.810 125.073 121.223 0.066 0.000 2.275 81 L HA 0.520 4.853 4.340 -0.012 0.000 0.288 81 L C -0.883 176.032 176.870 0.075 0.000 1.046 81 L CA -0.191 54.702 54.840 0.088 0.000 0.805 81 L CB 1.411 43.540 42.059 0.116 0.000 1.193 81 L HN 0.460 nan 8.230 nan 0.000 0.426 82 L N 6.256 127.521 121.223 0.069 0.000 2.289 82 L HA 0.557 4.890 4.340 -0.012 0.000 0.285 82 L C -0.835 176.055 176.870 0.033 0.000 1.049 82 L CA -0.097 54.775 54.840 0.054 0.000 0.804 82 L CB 1.098 43.177 42.059 0.034 0.000 1.195 82 L HN 0.456 nan 8.230 nan 0.000 0.428 83 I N 4.940 125.510 120.570 -0.000 0.000 2.354 83 I HA 0.395 4.558 4.170 -0.012 0.000 0.286 83 I C -0.685 175.438 176.117 0.011 0.000 1.007 83 I CA -0.418 60.828 61.300 -0.091 0.000 1.167 83 I CB 0.647 38.429 38.000 -0.364 0.000 1.320 83 I HN 0.624 nan 8.210 nan 0.000 0.458 84 D N 2.366 122.792 120.400 0.043 0.000 10.770 84 D HA -0.130 4.503 4.640 -0.012 0.000 0.340 84 D C 0.326 176.723 176.300 0.161 0.000 3.132 84 D CA 0.623 54.672 54.000 0.082 0.000 2.696 84 D CB 0.214 41.062 40.800 0.080 0.000 1.209 84 D HN 0.747 nan 8.370 nan 0.000 0.941 85 T N -2.208 112.402 114.554 0.094 0.000 2.726 85 T HA 0.533 4.876 4.350 -0.012 0.000 0.294 85 T C 1.097 175.922 174.700 0.208 0.000 1.013 85 T CA 0.032 62.187 62.100 0.092 0.000 0.996 85 T CB 1.209 70.114 68.868 0.062 0.000 1.016 85 T HN 0.636 nan 8.240 nan 0.000 0.529 86 A N 0.153 123.068 122.820 0.158 0.000 2.411 86 A HA 0.350 4.663 4.320 -0.012 0.000 0.251 86 A C 0.370 178.151 177.584 0.329 0.000 1.317 86 A CA -0.508 51.679 52.037 0.251 0.000 0.904 86 A CB -1.317 17.757 19.000 0.124 0.000 0.993 86 A HN 0.968 nan 8.150 nan 0.000 0.504 87 W N -1.242 120.088 121.300 0.051 0.000 4.604 87 W HA 0.025 4.679 4.660 -0.010 0.000 0.427 87 W C 0.282 176.819 176.519 0.030 0.000 1.691 87 W CA 1.265 58.629 57.345 0.031 0.000 0.823 87 W CB -1.367 28.118 29.460 0.042 0.000 2.911 87 W HN 1.798 nan 8.180 nan 0.000 1.126 88 G N 0.354 109.332 108.800 0.296 0.000 2.459 88 G HA2 0.447 4.400 3.960 -0.012 0.000 0.685 88 G HA3 0.447 4.400 3.960 -0.012 0.000 0.685 88 G C 0.476 175.432 174.900 0.093 0.000 1.303 88 G CA 0.489 45.687 45.100 0.162 0.000 0.907 88 G HN 1.434 nan 8.290 nan 0.000 0.632 89 A N 0.353 123.210 122.820 0.062 0.000 1.877 89 A HA 0.056 4.369 4.320 -0.012 0.000 0.216 89 A C 2.319 179.917 177.584 0.024 0.000 1.186 89 A CA 2.403 54.463 52.037 0.038 0.000 0.620 89 A CB -0.380 18.638 19.000 0.030 0.000 0.822 89 A HN 0.748 nan 8.150 nan 0.000 0.443 90 K N -0.250 120.162 120.400 0.020 0.000 2.026 90 K HA -0.157 4.156 4.320 -0.012 0.000 0.208 90 K C 1.720 178.327 176.600 0.010 0.000 1.048 90 K CA 1.581 57.873 56.287 0.009 0.000 0.929 90 K CB -0.363 32.138 32.500 0.002 0.000 0.713 90 K HN 0.411 nan 8.250 nan 0.000 0.439 91 N N 0.209 118.923 118.700 0.023 0.000 2.166 91 N HA -0.103 4.630 4.740 -0.012 0.000 0.186 91 N C 1.676 177.197 175.510 0.018 0.000 1.019 91 N CA 1.484 54.553 53.050 0.033 0.000 0.856 91 N CB -0.543 37.988 38.487 0.072 0.000 0.993 91 N HN 0.202 nan 8.380 nan 0.000 0.426 92 T N 0.608 115.174 114.554 0.020 0.000 2.904 92 T HA 0.039 4.382 4.350 -0.012 0.000 0.267 92 T C 1.930 176.611 174.700 -0.032 0.000 1.059 92 T CA 1.050 63.143 62.100 -0.012 0.000 1.137 92 T CB -0.204 68.668 68.868 0.007 0.000 0.879 92 T HN 0.309 nan 8.240 nan 0.000 0.467 93 A N 1.605 124.415 122.820 -0.016 0.000 1.877 93 A HA 0.155 4.468 4.320 -0.012 0.000 0.216 93 A C 2.651 180.218 177.584 -0.029 0.000 1.186 93 A CA 1.771 53.796 52.037 -0.021 0.000 0.620 93 A CB -1.121 17.873 19.000 -0.011 0.000 0.822 93 A HN 0.491 nan 8.150 nan 0.000 0.443 94 A N -0.433 122.373 122.820 -0.023 0.000 1.933 94 A HA -0.051 4.262 4.320 -0.012 0.000 0.218 94 A C 2.136 179.694 177.584 -0.044 0.000 1.175 94 A CA 1.769 53.791 52.037 -0.025 0.000 0.628 94 A CB -0.643 18.351 19.000 -0.010 0.000 0.814 94 A HN 0.774 nan 8.150 nan 0.000 0.444 95 L N -0.133 121.052 121.223 -0.064 0.000 1.989 95 L HA -0.150 4.183 4.340 -0.012 0.000 0.211 95 L C 2.289 179.087 176.870 -0.119 0.000 1.071 95 L CA 1.889 56.658 54.840 -0.118 0.000 0.749 95 L CB -0.576 41.355 42.059 -0.213 0.000 0.890 95 L HN 0.402 nan 8.230 nan 0.000 0.431 96 L N -0.464 120.701 121.223 -0.098 0.000 2.042 96 L HA -0.223 4.110 4.340 -0.012 0.000 0.210 96 L C 2.693 179.517 176.870 -0.077 0.000 1.076 96 L CA 1.316 56.105 54.840 -0.086 0.000 0.749 96 L CB -0.981 41.042 42.059 -0.061 0.000 0.893 96 L HN 0.438 nan 8.230 nan 0.000 0.432 97 A N -0.413 122.370 122.820 -0.061 0.000 1.933 97 A HA -0.235 4.078 4.320 -0.012 0.000 0.218 97 A C 2.191 179.739 177.584 -0.060 0.000 1.175 97 A CA 1.826 53.832 52.037 -0.051 0.000 0.628 97 A CB -0.386 18.591 19.000 -0.037 0.000 0.814 97 A HN 0.351 nan 8.150 nan 0.000 0.444 98 E N 0.099 120.259 120.200 -0.067 0.000 2.107 98 E HA -0.049 4.294 4.350 -0.012 0.000 0.191 98 E C 1.741 178.276 176.600 -0.107 0.000 0.982 98 E CA 0.888 57.247 56.400 -0.070 0.000 0.809 98 E CB -0.314 29.352 29.700 -0.055 0.000 0.756 98 E HN 0.642 nan 8.360 nan 0.000 0.459 99 I N 0.492 120.978 120.570 -0.138 0.000 2.179 99 I HA -0.251 3.912 4.170 -0.012 0.000 0.242 99 I C 2.295 178.315 176.117 -0.162 0.000 1.088 99 I CA 1.464 62.646 61.300 -0.197 0.000 1.357 99 I CB -0.250 37.631 38.000 -0.199 0.000 1.051 99 I HN 0.154 nan 8.210 nan 0.000 0.409 100 E N 1.533 121.666 120.200 -0.112 0.000 2.110 100 E HA -0.253 4.090 4.350 -0.012 0.000 0.193 100 E C 2.069 178.625 176.600 -0.074 0.000 0.988 100 E CA 1.502 57.851 56.400 -0.086 0.000 0.804 100 E CB -0.146 29.516 29.700 -0.062 0.000 0.745 100 E HN 0.280 nan 8.360 nan 0.000 0.458 101 K N -0.374 119.985 120.400 -0.069 0.000 2.057 101 K HA -0.135 4.178 4.320 -0.012 0.000 0.206 101 K C 2.054 178.621 176.600 -0.055 0.000 1.050 101 K CA 1.540 57.796 56.287 -0.052 0.000 0.935 101 K CB 0.030 32.505 32.500 -0.042 0.000 0.715 101 K HN 0.191 nan 8.250 nan 0.000 0.439 102 Q N -0.688 119.061 119.800 -0.084 0.000 2.349 102 Q HA 0.117 4.450 4.340 -0.012 0.000 0.209 102 Q C 1.931 177.870 176.000 -0.102 0.000 0.920 102 Q CA 0.648 56.404 55.803 -0.078 0.000 0.901 102 Q CB 0.541 29.227 28.738 -0.087 0.000 1.021 102 Q HN 0.320 nan 8.270 nan 0.000 0.519 103 I N -1.449 119.010 120.570 -0.185 0.000 3.194 103 I HA 0.189 4.352 4.170 -0.012 0.000 0.271 103 I C 1.192 177.238 176.117 -0.118 0.000 1.150 103 I CA 0.569 61.743 61.300 -0.209 0.000 1.440 103 I CB 0.375 38.076 38.000 -0.498 0.000 1.276 103 I HN 0.256 nan 8.210 nan 0.000 0.457 104 G N 2.548 111.277 108.800 -0.119 0.000 2.160 104 G HA2 -0.242 3.711 3.960 -0.012 0.000 0.251 104 G HA3 -0.242 3.711 3.960 -0.012 0.000 0.251 104 G C 0.068 174.933 174.900 -0.058 0.000 1.008 104 G CA 0.100 45.156 45.100 -0.073 0.000 0.724 104 G HN 0.241 nan 8.290 nan 0.000 0.514 105 L N 0.795 121.973 121.223 -0.075 0.000 2.334 105 L HA 0.567 4.900 4.340 -0.012 0.000 0.272 105 L C -1.658 175.178 176.870 -0.056 0.000 1.020 105 L CA -2.499 52.311 54.840 -0.050 0.000 0.812 105 L CB 1.690 43.729 42.059 -0.034 0.000 1.264 105 L HN -0.078 nan 8.230 nan 0.000 0.439 106 P HA 0.098 nan 4.420 nan 0.000 0.276 106 P C -0.665 176.621 177.300 -0.024 0.000 1.235 106 P CA -0.255 62.828 63.100 -0.029 0.000 0.772 106 P CB 1.149 32.840 31.700 -0.014 0.000 0.871 107 V N 3.938 123.836 119.914 -0.027 0.000 2.439 107 V HA 0.088 4.201 4.120 -0.012 0.000 0.271 107 V C 1.735 177.841 176.094 0.019 0.000 1.040 107 V CA 0.727 63.022 62.300 -0.010 0.000 1.002 107 V CB 0.145 31.954 31.823 -0.024 0.000 1.000 107 V HN 0.784 nan 8.190 nan 0.000 0.477 108 T N 2.090 116.668 114.554 0.041 0.000 2.955 108 T HA 0.331 4.674 4.350 -0.012 0.000 0.251 108 T C 0.662 175.434 174.700 0.120 0.000 1.002 108 T CA -0.163 61.973 62.100 0.061 0.000 0.970 108 T CB 0.450 69.341 68.868 0.038 0.000 1.091 108 T HN 0.503 nan 8.240 nan 0.000 0.495 109 R N 0.288 120.876 120.500 0.148 0.000 2.725 109 R HA 0.804 5.137 4.340 -0.012 0.000 0.277 109 R C -1.699 174.738 176.300 0.228 0.000 0.987 109 R CA -0.773 55.489 56.100 0.271 0.000 0.901 109 R CB 2.409 32.883 30.300 0.290 0.000 1.207 109 R HN 0.303 nan 8.270 nan 0.000 0.463 110 A N 1.753 124.743 122.820 0.283 0.000 2.414 110 A HA 0.693 5.006 4.320 -0.012 0.000 0.306 110 A C -1.138 176.544 177.584 0.163 0.000 1.054 110 A CA -0.636 51.504 52.037 0.172 0.000 0.724 110 A CB 1.832 20.901 19.000 0.114 0.000 1.267 110 A HN 0.340 nan 8.150 nan 0.000 0.418 111 V N 1.506 121.433 119.914 0.023 0.000 2.495 111 V HA 0.546 4.659 4.120 -0.012 0.000 0.298 111 V C 0.098 176.177 176.094 -0.024 0.000 1.031 111 V CA -0.482 61.782 62.300 -0.061 0.000 0.871 111 V CB 1.926 33.603 31.823 -0.244 0.000 0.988 111 V HN 0.871 nan 8.190 nan 0.000 0.432 112 S N 1.976 117.670 115.700 -0.011 0.000 2.442 112 S HA 0.301 4.764 4.470 -0.012 0.000 0.297 112 S C 1.079 175.671 174.600 -0.012 0.000 1.131 112 S CA -0.146 58.042 58.200 -0.020 0.000 1.092 112 S CB 1.525 64.709 63.200 -0.027 0.000 0.998 112 S HN 0.990 nan 8.310 nan 0.000 0.478 113 T N -0.789 113.767 114.554 0.004 0.000 3.081 113 T HA 0.099 4.442 4.350 -0.012 0.000 0.255 113 T C 0.530 175.315 174.700 0.142 0.000 1.113 113 T CA 0.360 62.508 62.100 0.081 0.000 1.082 113 T CB -0.317 68.651 68.868 0.168 0.000 0.939 113 T HN 0.865 nan 8.240 nan 0.000 0.506 114 H N -0.930 118.118 119.070 -0.036 0.000 2.888 114 H HA 0.231 4.779 4.556 -0.013 0.000 0.267 114 H C -0.205 175.089 175.328 -0.058 0.000 1.482 114 H CA -0.664 55.357 56.048 -0.046 0.000 1.165 114 H CB -0.086 29.616 29.762 -0.100 0.000 1.866 114 H HN 0.085 nan 8.280 nan 0.000 0.599 115 F N -0.067 119.817 119.950 -0.111 0.000 2.776 115 F HA 0.369 4.892 4.527 -0.006 0.000 0.300 115 F C 0.356 176.110 175.800 -0.077 0.000 1.116 115 F CA -0.416 57.517 58.000 -0.112 0.000 1.375 115 F CB -0.637 38.321 39.000 -0.070 0.000 1.109 115 F HN 0.371 nan 8.300 nan 0.000 0.585 116 H N 1.167 119.843 119.070 -0.656 0.000 2.671 116 H HA 0.023 4.573 4.556 -0.010 0.000 0.372 116 H C 0.670 175.760 175.328 -0.397 0.000 1.227 116 H CA -0.089 55.618 56.048 -0.569 0.000 1.426 116 H CB 0.609 30.076 29.762 -0.491 0.000 1.480 116 H HN 0.079 nan 8.280 nan 0.000 0.611 117 D N 0.797 121.113 120.400 -0.140 0.000 2.263 117 D HA -0.150 4.483 4.640 -0.012 0.000 0.208 117 D C 1.291 177.406 176.300 -0.308 0.000 0.971 117 D CA 1.089 55.039 54.000 -0.084 0.000 0.867 117 D CB -0.168 40.733 40.800 0.168 0.000 0.929 117 D HN 0.652 nan 8.370 nan 0.000 0.492 118 D N -0.178 119.716 120.400 -0.843 0.000 2.363 118 D HA -0.089 4.544 4.640 -0.012 0.000 0.226 118 D C 1.512 177.547 176.300 -0.441 0.000 1.020 118 D CA 0.327 53.715 54.000 -1.020 0.000 0.892 118 D CB 0.171 39.981 40.800 -1.650 0.000 0.900 118 D HN 0.083 nan 8.370 nan 0.000 0.531 119 R N 0.025 120.298 120.500 -0.379 0.000 2.243 119 R HA 0.135 4.468 4.340 -0.012 0.000 0.193 119 R C 2.131 178.352 176.300 -0.132 0.000 0.933 119 R CA 1.003 56.941 56.100 -0.271 0.000 1.105 119 R CB -0.122 29.899 30.300 -0.465 0.000 1.169 119 R HN 0.263 nan 8.270 nan 0.000 0.599 120 V N -1.768 118.077 119.914 -0.115 0.000 3.661 120 V HA 0.453 4.566 4.120 -0.012 0.000 0.271 120 V C 0.880 176.983 176.094 0.014 0.000 1.315 120 V CA 0.326 62.607 62.300 -0.031 0.000 1.072 120 V CB 0.172 31.990 31.823 -0.008 0.000 0.830 120 V HN 0.085 nan 8.190 nan 0.000 0.443 121 G N 0.483 109.304 108.800 0.035 0.000 2.367 121 G HA2 0.473 4.426 3.960 -0.012 0.000 0.280 121 G HA3 0.473 4.426 3.960 -0.012 0.000 0.280 121 G C 1.022 175.979 174.900 0.094 0.000 1.175 121 G CA 0.550 45.708 45.100 0.096 0.000 1.001 121 G HN 1.534 nan 8.290 nan 0.000 0.437 122 G N 1.056 109.895 108.800 0.065 0.000 2.205 122 G HA2 -0.261 3.692 3.960 -0.012 0.000 0.180 122 G HA3 -0.261 3.692 3.960 -0.012 0.000 0.180 122 G C 1.213 176.129 174.900 0.026 0.000 1.004 122 G CA 0.306 45.434 45.100 0.046 0.000 0.670 122 G HN 0.788 nan 8.290 nan 0.000 0.496 123 V N 1.253 121.181 119.914 0.023 0.000 2.407 123 V HA -0.129 3.984 4.120 -0.012 0.000 0.248 123 V C 2.611 178.708 176.094 0.006 0.000 1.055 123 V CA 2.787 65.095 62.300 0.013 0.000 1.049 123 V CB -0.318 31.509 31.823 0.008 0.000 0.662 123 V HN 0.430 nan 8.190 nan 0.000 0.455 124 D N -0.274 120.130 120.400 0.008 0.000 2.144 124 D HA -0.129 4.504 4.640 -0.012 0.000 0.199 124 D C 2.119 178.421 176.300 0.003 0.000 0.984 124 D CA 1.147 55.148 54.000 0.002 0.000 0.834 124 D CB -0.315 40.489 40.800 0.006 0.000 0.955 124 D HN 0.329 nan 8.370 nan 0.000 0.465 125 V N 0.900 120.818 119.914 0.007 0.000 2.358 125 V HA -0.179 3.934 4.120 -0.012 0.000 0.246 125 V C 2.592 178.686 176.094 -0.000 0.000 1.047 125 V CA 0.960 63.261 62.300 0.003 0.000 1.035 125 V CB -0.379 31.446 31.823 0.004 0.000 0.658 125 V HN 0.204 nan 8.190 nan 0.000 0.452 126 L N -0.363 120.861 121.223 0.002 0.000 2.012 126 L HA -0.227 4.106 4.340 -0.012 0.000 0.210 126 L C 2.752 179.628 176.870 0.009 0.000 1.073 126 L CA 2.058 56.901 54.840 0.005 0.000 0.748 126 L CB -0.671 41.396 42.059 0.013 0.000 0.891 126 L HN 0.261 nan 8.230 nan 0.000 0.431 127 R N 0.313 120.816 120.500 0.005 0.000 2.091 127 R HA -0.193 4.140 4.340 -0.012 0.000 0.238 127 R C 2.286 178.587 176.300 0.001 0.000 1.136 127 R CA 1.532 57.633 56.100 0.002 0.000 0.959 127 R CB -0.271 30.021 30.300 -0.014 0.000 0.856 127 R HN 0.361 nan 8.270 nan 0.000 0.437 128 A N 0.334 123.154 122.820 -0.001 0.000 2.024 128 A HA -0.087 4.226 4.320 -0.012 0.000 0.220 128 A C 2.067 179.651 177.584 -0.000 0.000 1.164 128 A CA 1.668 53.704 52.037 -0.002 0.000 0.643 128 A CB -0.422 18.576 19.000 -0.002 0.000 0.806 128 A HN 0.523 nan 8.150 nan 0.000 0.451 129 A N -2.171 120.649 122.820 0.001 0.000 2.275 129 A HA 0.440 4.753 4.320 -0.012 0.000 0.212 129 A C 1.662 179.249 177.584 0.005 0.000 1.201 129 A CA 1.103 53.139 52.037 -0.001 0.000 0.843 129 A CB -0.645 18.352 19.000 -0.006 0.000 0.873 129 A HN 1.840 nan 8.150 nan 0.000 0.492 130 G N -1.435 107.372 108.800 0.012 0.000 2.131 130 G HA2 -0.167 3.786 3.960 -0.012 0.000 0.223 130 G HA3 -0.167 3.786 3.960 -0.012 0.000 0.223 130 G C 0.040 174.961 174.900 0.036 0.000 0.990 130 G CA 0.024 45.137 45.100 0.021 0.000 0.671 130 G HN 0.746 nan 8.290 nan 0.000 0.521 131 V N 1.262 121.200 119.914 0.040 0.000 2.461 131 V HA 0.679 4.792 4.120 -0.012 0.000 0.275 131 V C 1.019 177.170 176.094 0.095 0.000 1.047 131 V CA -0.171 62.170 62.300 0.067 0.000 0.955 131 V CB 1.314 33.170 31.823 0.055 0.000 0.988 131 V HN 1.105 nan 8.190 nan 0.000 0.471 132 A N 4.427 127.337 122.820 0.151 0.000 2.454 132 A HA 0.567 4.880 4.320 -0.012 0.000 0.260 132 A C 0.657 178.368 177.584 0.211 0.000 1.106 132 A CA -0.123 52.026 52.037 0.186 0.000 0.780 132 A CB -0.027 19.098 19.000 0.209 0.000 1.044 132 A HN 0.961 nan 8.150 nan 0.000 0.498 133 T N 0.420 115.012 114.554 0.064 0.000 2.859 133 T HA 0.703 5.046 4.350 -0.012 0.000 0.281 133 T C -0.782 173.868 174.700 -0.085 0.000 1.005 133 T CA -0.383 61.756 62.100 0.066 0.000 1.025 133 T CB 0.733 69.611 68.868 0.016 0.000 0.977 133 T HN 0.411 nan 8.240 nan 0.000 0.458 134 Y N 0.338 120.683 120.300 0.075 0.000 2.545 134 Y HA 0.789 5.331 4.550 -0.013 0.000 0.348 134 Y C 0.175 176.049 175.900 -0.044 0.000 1.002 134 Y CA -1.051 57.069 58.100 0.033 0.000 1.039 134 Y CB 2.349 40.782 38.460 -0.045 0.000 1.271 134 Y HN 1.203 nan 8.280 nan 0.000 0.467 135 A N 0.397 123.285 122.820 0.114 0.000 2.586 135 A HA 0.683 4.996 4.320 -0.012 0.000 0.290 135 A C -0.771 176.826 177.584 0.022 0.000 1.086 135 A CA -0.576 51.482 52.037 0.036 0.000 0.665 135 A CB 0.656 19.667 19.000 0.019 0.000 1.279 135 A HN 0.895 nan 8.150 nan 0.000 0.423 136 S N 0.830 116.521 115.700 -0.015 0.000 2.584 136 S HA 0.372 4.835 4.470 -0.012 0.000 0.270 136 S C -1.362 173.211 174.600 -0.045 0.000 1.346 136 S CA -0.080 58.095 58.200 -0.042 0.000 1.018 136 S CB 0.454 63.594 63.200 -0.099 0.000 0.899 136 S HN 0.511 nan 8.310 nan 0.000 0.542 137 P HA -0.118 nan 4.420 nan 0.000 0.218 137 P C 1.659 178.908 177.300 -0.085 0.000 1.148 137 P CA 1.365 64.430 63.100 -0.058 0.000 0.822 137 P CB -0.167 31.500 31.700 -0.055 0.000 0.784 138 S N -0.763 114.866 115.700 -0.118 0.000 2.348 138 S HA -0.136 4.327 4.470 -0.012 0.000 0.221 138 S C 2.041 176.568 174.600 -0.123 0.000 1.033 138 S CA 2.207 60.321 58.200 -0.144 0.000 1.010 138 S CB -1.332 61.744 63.200 -0.207 0.000 0.891 138 S HN 0.139 nan 8.310 nan 0.000 0.442 139 T N 2.257 116.767 114.554 -0.073 0.000 2.720 139 T HA -0.077 4.266 4.350 -0.012 0.000 0.268 139 T C 1.944 176.632 174.700 -0.019 0.000 1.037 139 T CA 1.409 63.508 62.100 -0.002 0.000 1.144 139 T CB -0.269 68.621 68.868 0.037 0.000 0.864 139 T HN 0.437 nan 8.240 nan 0.000 0.444 140 R N 0.486 120.963 120.500 -0.039 0.000 2.092 140 R HA 0.050 4.383 4.340 -0.012 0.000 0.231 140 R C 2.754 179.013 176.300 -0.068 0.000 1.119 140 R CA 1.015 57.091 56.100 -0.039 0.000 0.970 140 R CB -0.193 30.083 30.300 -0.040 0.000 0.864 140 R HN 0.315 nan 8.270 nan 0.000 0.440 141 R N 0.697 121.138 120.500 -0.098 0.000 2.080 141 R HA -0.112 4.221 4.340 -0.012 0.000 0.236 141 R C 2.342 178.531 176.300 -0.185 0.000 1.137 141 R CA 1.520 57.545 56.100 -0.125 0.000 0.943 141 R CB -0.429 29.790 30.300 -0.135 0.000 0.846 141 R HN 0.163 nan 8.270 nan 0.000 0.431 142 L N -0.269 120.774 121.223 -0.300 0.000 2.083 142 L HA -0.142 4.191 4.340 -0.012 0.000 0.209 142 L C 2.568 179.177 176.870 -0.436 0.000 1.083 142 L CA 1.179 55.650 54.840 -0.615 0.000 0.752 142 L CB -0.454 40.888 42.059 -1.195 0.000 0.899 142 L HN 0.295 nan 8.230 nan 0.000 0.433 143 A N -0.500 122.255 122.820 -0.108 0.000 1.929 143 A HA -0.206 4.107 4.320 -0.012 0.000 0.216 143 A C 2.298 179.910 177.584 0.046 0.000 1.176 143 A CA 1.492 53.594 52.037 0.108 0.000 0.628 143 A CB -0.350 18.727 19.000 0.129 0.000 0.816 143 A HN 0.454 nan 8.150 nan 0.000 0.444 144 E N -0.001 120.190 120.200 -0.015 0.000 2.072 144 E HA -0.059 4.284 4.350 -0.012 0.000 0.190 144 E C 2.106 178.696 176.600 -0.016 0.000 0.982 144 E CA 0.834 57.226 56.400 -0.013 0.000 0.803 144 E CB -0.226 29.456 29.700 -0.030 0.000 0.755 144 E HN 0.495 nan 8.360 nan 0.000 0.453 145 A N 0.870 123.659 122.820 -0.051 0.000 1.978 145 A HA -0.204 4.109 4.320 -0.012 0.000 0.220 145 A C 1.957 179.537 177.584 -0.007 0.000 1.170 145 A CA 1.778 53.786 52.037 -0.048 0.000 0.636 145 A CB -0.383 18.558 19.000 -0.099 0.000 0.810 145 A HN 0.249 nan 8.150 nan 0.000 0.448 146 E N -1.459 118.757 120.200 0.026 0.000 2.442 146 E HA 0.245 4.588 4.350 -0.012 0.000 0.195 146 E C 1.185 177.851 176.600 0.111 0.000 1.030 146 E CA 0.843 57.313 56.400 0.116 0.000 0.869 146 E CB -0.158 29.709 29.700 0.279 0.000 0.857 146 E HN 0.742 nan 8.360 nan 0.000 0.505 147 G N 0.751 109.597 108.800 0.078 0.000 2.148 147 G HA2 -0.291 3.662 3.960 -0.012 0.000 0.254 147 G HA3 -0.291 3.662 3.960 -0.012 0.000 0.254 147 G C -0.017 174.934 174.900 0.085 0.000 0.981 147 G CA 0.322 45.463 45.100 0.069 0.000 0.670 147 G HN 0.221 nan 8.290 nan 0.000 0.528 148 N N 0.819 119.588 118.700 0.114 0.000 2.445 148 N HA 0.432 5.165 4.740 -0.012 0.000 0.264 148 N C 0.518 176.075 175.510 0.078 0.000 1.227 148 N CA -0.297 52.823 53.050 0.116 0.000 0.963 148 N CB 0.470 39.060 38.487 0.172 0.000 1.188 148 N HN 0.542 nan 8.380 nan 0.000 0.491 149 E N 0.242 120.480 120.200 0.063 0.000 2.404 149 E HA 0.173 4.516 4.350 -0.012 0.000 0.261 149 E C -0.291 176.326 176.600 0.028 0.000 1.074 149 E CA 0.261 56.684 56.400 0.038 0.000 0.917 149 E CB 0.621 30.340 29.700 0.032 0.000 0.965 149 E HN 0.378 nan 8.360 nan 0.000 0.433 150 I N 3.767 124.340 120.570 0.005 0.000 2.382 150 I HA 0.232 4.395 4.170 -0.012 0.000 0.285 150 I C -2.274 173.821 176.117 -0.036 0.000 1.007 150 I CA -2.416 58.877 61.300 -0.011 0.000 1.142 150 I CB 1.331 39.318 38.000 -0.023 0.000 1.289 150 I HN 0.202 nan 8.210 nan 0.000 0.453 151 P HA 0.034 nan 4.420 nan 0.000 0.264 151 P C 0.781 178.005 177.300 -0.126 0.000 1.183 151 P CA 0.189 63.255 63.100 -0.057 0.000 0.763 151 P CB 0.605 32.294 31.700 -0.018 0.000 0.807 152 T N 1.353 115.773 114.554 -0.222 0.000 2.652 152 T HA -0.123 4.220 4.350 -0.012 0.000 0.267 152 T C 0.730 175.132 174.700 -0.496 0.000 1.039 152 T CA 1.447 63.299 62.100 -0.414 0.000 1.153 152 T CB -0.518 67.976 68.868 -0.623 0.000 0.863 152 T HN 0.490 nan 8.240 nan 0.000 0.428 153 H N 0.279 119.171 119.070 -0.298 0.000 2.479 153 H HA 0.564 5.112 4.556 -0.013 0.000 0.335 153 H C -0.499 174.785 175.328 -0.074 0.000 1.142 153 H CA -0.402 55.483 56.048 -0.271 0.000 1.234 153 H CB 1.356 30.731 29.762 -0.644 0.000 1.503 153 H HN 0.086 nan 8.280 nan 0.000 0.510 154 S N 1.968 117.751 115.700 0.140 0.000 2.489 154 S HA 0.373 4.836 4.470 -0.012 0.000 0.291 154 S C -0.109 174.591 174.600 0.166 0.000 1.151 154 S CA -0.791 57.475 58.200 0.109 0.000 1.082 154 S CB 0.278 63.510 63.200 0.054 0.000 1.019 154 S HN 0.332 nan 8.310 nan 0.000 0.492 155 L N 4.840 126.134 121.223 0.119 0.000 2.262 155 L HA 0.449 4.782 4.340 -0.012 0.000 0.288 155 L C 0.179 177.082 176.870 0.054 0.000 1.035 155 L CA -0.664 54.240 54.840 0.106 0.000 0.820 155 L CB 0.874 42.958 42.059 0.041 0.000 1.204 155 L HN 0.518 nan 8.230 nan 0.000 0.424 156 E N 2.279 122.520 120.200 0.069 0.000 2.318 156 E HA 0.386 4.729 4.350 -0.012 0.000 0.265 156 E C 0.897 177.519 176.600 0.037 0.000 1.069 156 E CA -0.069 56.355 56.400 0.040 0.000 0.893 156 E CB 1.395 31.123 29.700 0.045 0.000 1.076 156 E HN 0.754 nan 8.360 nan 0.000 0.414 157 G N 1.269 110.080 108.800 0.018 0.000 2.165 157 G HA2 -0.221 3.732 3.960 -0.012 0.000 0.226 157 G HA3 -0.221 3.732 3.960 -0.012 0.000 0.226 157 G C 0.232 175.144 174.900 0.021 0.000 1.035 157 G CA 0.161 45.276 45.100 0.026 0.000 0.744 157 G HN 0.399 nan 8.290 nan 0.000 0.501 158 L N 0.588 121.799 121.223 -0.019 0.000 3.519 158 L HA 0.208 4.541 4.340 -0.012 0.000 0.323 158 L C 2.195 178.975 176.870 -0.151 0.000 1.289 158 L CA 0.697 55.513 54.840 -0.040 0.000 1.039 158 L CB 0.492 42.526 42.059 -0.042 0.000 1.438 158 L HN 0.338 nan 8.230 nan 0.000 0.619 159 S N -1.159 114.466 115.700 -0.126 0.000 2.428 159 S HA -0.021 4.442 4.470 -0.012 0.000 0.230 159 S C 1.016 175.546 174.600 -0.117 0.000 1.014 159 S CA 0.528 58.618 58.200 -0.183 0.000 0.957 159 S CB -0.052 63.083 63.200 -0.109 0.000 0.784 159 S HN 0.375 nan 8.310 nan 0.000 0.499 160 S N 1.706 117.414 115.700 0.012 0.000 2.532 160 S HA 0.615 5.078 4.470 -0.012 0.000 0.301 160 S C -0.078 174.641 174.600 0.199 0.000 1.083 160 S CA -0.344 57.917 58.200 0.102 0.000 1.025 160 S CB 1.602 64.828 63.200 0.042 0.000 1.056 160 S HN 0.586 nan 8.310 nan 0.000 0.494 161 S N 1.944 117.738 115.700 0.156 0.000 2.558 161 S HA 0.467 4.930 4.470 -0.012 0.000 0.291 161 S C 1.391 175.895 174.600 -0.161 0.000 1.306 161 S CA 0.059 58.169 58.200 -0.150 0.000 1.056 161 S CB -0.187 62.865 63.200 -0.247 0.000 0.836 161 S HN 2.442 nan 8.310 nan 0.000 0.504 162 G N 1.503 110.088 108.800 -0.360 0.000 2.217 162 G HA2 -0.212 3.741 3.960 -0.012 0.000 0.246 162 G HA3 -0.212 3.741 3.960 -0.012 0.000 0.246 162 G C -0.318 174.552 174.900 -0.050 0.000 0.990 162 G CA 0.074 45.078 45.100 -0.160 0.000 0.627 162 G HN 0.776 nan 8.290 nan 0.000 0.522 163 D N 1.414 121.756 120.400 -0.097 0.000 2.414 163 D HA 0.613 5.246 4.640 -0.012 0.000 0.242 163 D C 0.554 176.913 176.300 0.099 0.000 1.129 163 D CA 1.252 55.269 54.000 0.028 0.000 0.885 163 D CB 1.405 42.228 40.800 0.037 0.000 1.198 163 D HN 0.895 nan 8.370 nan 0.000 0.437 164 A N 1.213 124.154 122.820 0.201 0.000 2.435 164 A HA 0.726 5.039 4.320 -0.012 0.000 0.304 164 A C -0.703 176.998 177.584 0.195 0.000 1.064 164 A CA -0.675 51.531 52.037 0.281 0.000 0.727 164 A CB 1.564 20.777 19.000 0.355 0.000 1.284 164 A HN 0.393 nan 8.150 nan 0.000 0.415 165 V N -0.985 119.047 119.914 0.197 0.000 3.007 165 V HA 0.760 4.873 4.120 -0.012 0.000 0.311 165 V C -0.277 175.930 176.094 0.188 0.000 1.120 165 V CA -1.068 61.331 62.300 0.166 0.000 0.980 165 V CB 1.681 33.590 31.823 0.143 0.000 1.033 165 V HN 1.098 nan 8.190 nan 0.000 0.429 166 R N 1.649 122.246 120.500 0.161 0.000 2.459 166 R HA 0.587 4.920 4.340 -0.012 0.000 0.281 166 R C -1.870 174.548 176.300 0.196 0.000 1.050 166 R CA -0.508 55.688 56.100 0.159 0.000 1.055 166 R CB 1.170 31.530 30.300 0.100 0.000 1.045 166 R HN 0.847 nan 8.270 nan 0.000 0.495 167 F N 4.514 124.466 119.950 0.004 0.000 2.959 167 F HA 0.266 4.785 4.527 -0.013 0.000 0.379 167 F C 0.410 176.180 175.800 -0.050 0.000 1.215 167 F CA 0.727 58.696 58.000 -0.051 0.000 1.190 167 F CB 0.924 39.878 39.000 -0.077 0.000 1.574 167 F HN 0.937 nan 8.300 nan 0.000 0.575 168 G N 5.586 114.233 108.800 -0.255 0.000 2.622 168 G HA2 -0.321 3.632 3.960 -0.012 0.000 0.307 168 G HA3 -0.321 3.632 3.960 -0.012 0.000 0.307 168 G C -1.806 173.076 174.900 -0.030 0.000 1.226 168 G CA 0.133 45.136 45.100 -0.162 0.000 0.997 168 G HN 0.439 nan 8.290 nan 0.000 0.551 169 P HA 0.279 nan 4.420 nan 0.000 0.253 169 P C 0.402 177.726 177.300 0.040 0.000 1.281 169 P CA 1.405 64.515 63.100 0.018 0.000 0.792 169 P CB -0.328 31.380 31.700 0.014 0.000 1.193 170 V N -3.727 116.238 119.914 0.085 0.000 3.102 170 V HA 0.614 4.727 4.120 -0.012 0.000 0.312 170 V C -0.824 175.371 176.094 0.168 0.000 1.135 170 V CA -1.476 60.889 62.300 0.108 0.000 1.022 170 V CB 2.656 34.539 31.823 0.099 0.000 1.056 170 V HN -0.134 nan 8.190 nan 0.000 0.436 171 E N 1.592 121.917 120.200 0.209 0.000 2.166 171 E HA 0.614 4.957 4.350 -0.012 0.000 0.275 171 E C -1.410 175.347 176.600 0.262 0.000 0.941 171 E CA -0.824 55.736 56.400 0.265 0.000 0.784 171 E CB 1.774 31.688 29.700 0.356 0.000 1.115 171 E HN 0.782 nan 8.360 nan 0.000 0.399 172 L N 4.660 126.029 121.223 0.243 0.000 2.307 172 L HA 0.515 4.848 4.340 -0.012 0.000 0.282 172 L C -0.653 176.414 176.870 0.330 0.000 1.051 172 L CA -0.833 54.139 54.840 0.221 0.000 0.804 172 L CB 0.793 42.916 42.059 0.108 0.000 1.197 172 L HN 0.537 nan 8.230 nan 0.000 0.431 173 F N 3.293 123.328 119.950 0.141 0.000 2.557 173 F HA 0.345 4.867 4.527 -0.009 0.000 0.316 173 F C -1.062 174.809 175.800 0.119 0.000 1.141 173 F CA -0.872 57.195 58.000 0.112 0.000 0.922 173 F CB 1.375 40.473 39.000 0.163 0.000 1.194 173 F HN 0.273 nan 8.300 nan 0.000 0.443 174 Y N 9.370 129.304 120.300 -0.610 0.000 2.454 174 Y HA 0.464 5.010 4.550 -0.006 0.000 0.345 174 Y C -2.056 173.304 175.900 -0.901 0.000 0.970 174 Y CA -2.908 54.857 58.100 -0.558 0.000 1.204 174 Y CB 1.191 39.461 38.460 -0.316 0.000 1.122 174 Y HN 0.415 nan 8.280 nan 0.000 0.514 175 P HA 0.248 nan 4.420 nan 0.000 0.255 175 P C 0.138 176.942 177.300 -0.826 0.000 1.248 175 P CA 1.022 63.602 63.100 -0.866 0.000 0.807 175 P CB 0.487 31.997 31.700 -0.317 0.000 1.150 176 G N 0.087 108.002 108.800 -1.475 0.000 2.603 176 G HA2 0.152 4.105 3.960 -0.012 0.000 0.686 176 G HA3 0.152 4.105 3.960 -0.012 0.000 0.686 176 G C -0.564 174.024 174.900 -0.519 0.000 1.286 176 G CA -0.560 44.002 45.100 -0.897 0.000 0.871 176 G HN 0.295 nan 8.290 nan 0.000 0.568 177 A N -0.182 122.520 122.820 -0.197 0.000 2.462 177 A HA 0.914 5.227 4.320 -0.012 0.000 0.243 177 A C 1.055 178.479 177.584 -0.266 0.000 1.076 177 A CA 1.867 53.819 52.037 -0.141 0.000 0.773 177 A CB 0.628 19.593 19.000 -0.058 0.000 1.010 177 A HN 2.688 nan 8.150 nan 0.000 0.493 178 A N 0.753 123.294 122.820 -0.465 0.000 1.708 178 A HA 0.395 4.708 4.320 -0.012 0.000 0.168 178 A C 1.354 178.084 177.584 -1.423 0.000 1.463 178 A CA 0.730 52.174 52.037 -0.989 0.000 2.387 178 A CB -0.838 17.446 19.000 -1.194 0.000 2.618 178 A HN 1.143 nan 8.150 nan 0.000 1.169 179 H N 1.248 119.201 119.070 -1.861 0.000 2.387 179 H HA 0.075 4.624 4.556 -0.012 0.000 0.299 179 H C 0.870 175.833 175.328 -0.610 0.000 1.099 179 H CA 2.344 57.635 56.048 -1.261 0.000 1.315 179 H CB 0.034 29.308 29.762 -0.814 0.000 1.380 179 H HN 0.652 nan 8.280 nan 0.000 0.513 180 S N -2.618 112.759 115.700 -0.538 0.000 2.720 180 S HA 0.237 4.700 4.470 -0.012 0.000 0.287 180 S C 1.109 175.597 174.600 -0.186 0.000 1.168 180 S CA -0.217 57.782 58.200 -0.335 0.000 0.832 180 S CB 1.247 64.246 63.200 -0.335 0.000 1.166 180 S HN 0.349 nan 8.310 nan 0.000 0.493 181 T N -1.699 112.820 114.554 -0.058 0.000 2.978 181 T HA 0.013 4.356 4.350 -0.012 0.000 0.262 181 T C 0.938 175.681 174.700 0.071 0.000 1.063 181 T CA 1.246 63.343 62.100 -0.006 0.000 1.140 181 T CB -0.750 68.106 68.868 -0.021 0.000 0.886 181 T HN 0.758 nan 8.240 nan 0.000 0.470 182 D N 2.180 122.603 120.400 0.038 0.000 2.339 182 D HA -0.045 4.588 4.640 -0.012 0.000 0.217 182 D C 0.346 176.709 176.300 0.104 0.000 1.050 182 D CA -0.458 53.550 54.000 0.013 0.000 0.856 182 D CB -1.082 39.728 40.800 0.017 0.000 0.922 182 D HN 0.741 nan 8.370 nan 0.000 0.518 183 N N 1.121 119.875 118.700 0.090 0.000 2.411 183 N HA 0.034 4.767 4.740 -0.012 0.000 0.261 183 N C -0.246 175.338 175.510 0.124 0.000 1.248 183 N CA -0.098 52.974 53.050 0.036 0.000 0.885 183 N CB 0.930 39.307 38.487 -0.183 0.000 1.062 183 N HN 0.075 nan 8.380 nan 0.000 0.471 184 L N 1.827 123.126 121.223 0.126 0.000 2.334 184 L HA 0.530 4.863 4.340 -0.012 0.000 0.272 184 L C 0.503 177.453 176.870 0.133 0.000 1.020 184 L CA -1.286 53.636 54.840 0.137 0.000 0.812 184 L CB 1.676 43.807 42.059 0.120 0.000 1.264 184 L HN 0.515 nan 8.230 nan 0.000 0.439 185 V N 0.324 120.344 119.914 0.177 0.000 3.096 185 V HA 0.781 4.894 4.120 -0.012 0.000 0.319 185 V C -0.543 175.696 176.094 0.242 0.000 1.103 185 V CA -0.598 61.829 62.300 0.210 0.000 1.016 185 V CB 2.188 34.139 31.823 0.213 0.000 1.090 185 V HN 0.435 nan 8.190 nan 0.000 0.449 186 V N 2.325 122.375 119.914 0.226 0.000 2.623 186 V HA 0.474 4.587 4.120 -0.012 0.000 0.304 186 V C -1.409 174.754 176.094 0.114 0.000 1.054 186 V CA -0.402 62.002 62.300 0.174 0.000 0.882 186 V CB 1.563 33.458 31.823 0.120 0.000 1.002 186 V HN 0.964 nan 8.190 nan 0.000 0.424 187 Y N 3.828 124.067 120.300 -0.100 0.000 2.376 187 Y HA 0.692 5.235 4.550 -0.012 0.000 0.340 187 Y C -0.341 175.526 175.900 -0.055 0.000 0.965 187 Y CA -0.901 57.074 58.100 -0.208 0.000 1.078 187 Y CB 2.152 40.319 38.460 -0.487 0.000 1.193 187 Y HN 0.397 nan 8.280 nan 0.000 0.452 188 V N 9.554 129.179 119.914 -0.481 0.000 2.288 188 V HA 0.218 4.331 4.120 -0.012 0.000 0.266 188 V C -1.968 173.802 176.094 -0.540 0.000 1.048 188 V CA -1.454 60.637 62.300 -0.349 0.000 0.842 188 V CB 0.900 32.580 31.823 -0.239 0.000 1.064 188 V HN 0.747 nan 8.190 nan 0.000 0.472 189 P HA -0.137 nan 4.420 nan 0.000 0.218 189 P C 1.847 179.089 177.300 -0.096 0.000 1.148 189 P CA 1.531 64.572 63.100 -0.098 0.000 0.822 189 P CB 0.185 31.961 31.700 0.126 0.000 0.784 190 S N -0.972 114.672 115.700 -0.094 0.000 2.447 190 S HA 0.017 4.480 4.470 -0.012 0.000 0.233 190 S C 1.763 176.305 174.600 -0.097 0.000 1.006 190 S CA 1.084 59.241 58.200 -0.070 0.000 0.957 190 S CB -0.900 62.266 63.200 -0.057 0.000 0.773 190 S HN 0.145 nan 8.310 nan 0.000 0.507 191 A N 0.831 123.557 122.820 -0.158 0.000 2.508 191 A HA 0.388 4.701 4.320 -0.012 0.000 0.250 191 A C 0.504 177.984 177.584 -0.174 0.000 1.208 191 A CA -0.172 51.776 52.037 -0.150 0.000 0.960 191 A CB -0.019 18.889 19.000 -0.153 0.000 1.099 191 A HN 0.376 nan 8.150 nan 0.000 0.542 192 N N -0.216 118.313 118.700 -0.286 0.000 2.740 192 N HA -0.126 4.607 4.740 -0.012 0.000 0.248 192 N C -0.482 174.876 175.510 -0.252 0.000 1.062 192 N CA 0.993 53.877 53.050 -0.277 0.000 0.704 192 N CB -1.473 37.023 38.487 0.015 0.000 0.968 192 N HN 0.258 nan 8.380 nan 0.000 0.547 193 V N 1.291 120.953 119.914 -0.420 0.000 2.370 193 V HA 0.363 4.476 4.120 -0.012 0.000 0.279 193 V C 0.454 176.431 176.094 -0.194 0.000 1.029 193 V CA -0.764 61.413 62.300 -0.205 0.000 0.870 193 V CB 1.724 33.462 31.823 -0.142 0.000 0.984 193 V HN 0.222 nan 8.190 nan 0.000 0.451 194 L N 6.460 127.702 121.223 0.032 0.000 2.272 194 L HA 0.475 4.808 4.340 -0.012 0.000 0.289 194 L C -0.900 176.028 176.870 0.097 0.000 1.032 194 L CA -0.238 54.662 54.840 0.099 0.000 0.810 194 L CB 0.918 43.036 42.059 0.099 0.000 1.205 194 L HN 0.644 nan 8.230 nan 0.000 0.422 195 Y N 4.232 124.515 120.300 -0.028 0.000 2.434 195 Y HA 0.523 5.066 4.550 -0.013 0.000 0.341 195 Y C 0.989 176.883 175.900 -0.010 0.000 0.965 195 Y CA -0.133 57.954 58.100 -0.021 0.000 1.205 195 Y CB 1.619 40.067 38.460 -0.020 0.000 1.121 195 Y HN 0.738 nan 8.280 nan 0.000 0.507 196 G N 3.406 112.022 108.800 -0.307 0.000 2.838 196 G HA2 0.328 4.281 3.960 -0.012 0.000 0.210 196 G HA3 0.328 4.281 3.960 -0.012 0.000 0.210 196 G C 0.882 175.600 174.900 -0.302 0.000 1.153 196 G CA 0.317 45.295 45.100 -0.204 0.000 0.778 196 G HN 1.231 nan 8.290 nan 0.000 0.539 197 G N -0.406 108.010 108.800 -0.641 0.000 2.578 197 G HA2 -0.364 3.589 3.960 -0.012 0.000 0.284 197 G HA3 -0.364 3.589 3.960 -0.012 0.000 0.284 197 G C 1.108 175.823 174.900 -0.309 0.000 1.283 197 G CA 0.323 45.148 45.100 -0.459 0.000 0.944 197 G HN 0.562 nan 8.290 nan 0.000 0.558 198 C N 1.254 120.385 119.300 -0.282 0.000 2.522 198 C HA 0.392 4.845 4.460 -0.012 0.000 0.271 198 C C 3.142 177.892 174.990 -0.401 0.000 1.425 198 C CA 1.184 59.946 59.018 -0.426 0.000 1.751 198 C CB -1.569 25.675 27.740 -0.828 0.000 1.775 198 C HN 1.065 nan 8.230 nan 0.000 0.557 199 A N 0.006 122.651 122.820 -0.293 0.000 2.168 199 A HA 0.199 4.512 4.320 -0.012 0.000 0.215 199 A C 0.807 178.398 177.584 0.011 0.000 1.152 199 A CA 1.079 53.016 52.037 -0.166 0.000 0.716 199 A CB -0.043 18.826 19.000 -0.219 0.000 0.794 199 A HN 0.362 nan 8.150 nan 0.000 0.465 200 V N 1.529 121.359 119.914 -0.140 0.000 2.540 200 V HA 0.353 4.466 4.120 -0.012 0.000 0.302 200 V C -0.801 175.192 176.094 -0.167 0.000 1.035 200 V CA -0.953 61.269 62.300 -0.130 0.000 0.873 200 V CB 1.461 33.245 31.823 -0.066 0.000 0.992 200 V HN 0.446 nan 8.190 nan 0.000 0.428 201 H N 2.584 121.726 119.070 0.120 0.000 2.479 201 H HA 0.393 4.942 4.556 -0.011 0.000 0.335 201 H C 0.127 175.544 175.328 0.149 0.000 1.142 201 H CA -0.652 55.475 56.048 0.132 0.000 1.234 201 H CB 1.678 31.505 29.762 0.108 0.000 1.503 201 H HN 0.867 nan 8.280 nan 0.000 0.510 202 E N 2.028 122.368 120.200 0.233 0.000 2.408 202 E HA 0.044 4.387 4.350 -0.012 0.000 0.259 202 E C 0.507 177.132 176.600 0.041 0.000 1.110 202 E CA -0.526 55.931 56.400 0.094 0.000 0.929 202 E CB 0.941 30.665 29.700 0.041 0.000 0.971 202 E HN 0.512 nan 8.360 nan 0.000 0.438 203 L N 1.586 122.694 121.223 -0.193 0.000 2.042 203 L HA -0.223 4.110 4.340 -0.012 0.000 0.210 203 L C 2.645 179.308 176.870 -0.344 0.000 1.076 203 L CA 1.856 56.354 54.840 -0.571 0.000 0.749 203 L CB -0.610 41.230 42.059 -0.364 0.000 0.893 203 L HN 0.781 nan 8.230 nan 0.000 0.432 204 S N -0.466 115.161 115.700 -0.121 0.000 2.555 204 S HA -0.123 4.340 4.470 -0.012 0.000 0.230 204 S C 1.132 175.745 174.600 0.022 0.000 0.978 204 S CA -0.111 58.062 58.200 -0.045 0.000 0.934 204 S CB -0.249 62.933 63.200 -0.030 0.000 0.766 204 S HN 0.320 nan 8.310 nan 0.000 0.533 205 R N 1.401 121.952 120.500 0.085 0.000 2.389 205 R HA 0.251 4.584 4.340 -0.012 0.000 0.295 205 R C 0.905 177.288 176.300 0.137 0.000 1.075 205 R CA 0.736 56.894 56.100 0.096 0.000 1.005 205 R CB 0.593 30.947 30.300 0.089 0.000 0.987 205 R HN 0.419 nan 8.270 nan 0.000 0.452 206 T N -0.983 113.595 114.554 0.039 0.000 2.971 206 T HA 0.069 4.412 4.350 -0.012 0.000 0.252 206 T C 0.889 175.558 174.700 -0.052 0.000 1.022 206 T CA 0.200 62.313 62.100 0.022 0.000 0.980 206 T CB 0.184 69.070 68.868 0.029 0.000 1.044 206 T HN 0.505 nan 8.240 nan 0.000 0.501 207 S N 0.859 116.513 115.700 -0.076 0.000 2.694 207 S HA 0.743 5.206 4.470 -0.012 0.000 0.278 207 S C 1.017 175.439 174.600 -0.298 0.000 1.152 207 S CA -0.323 57.824 58.200 -0.089 0.000 1.010 207 S CB 1.155 64.351 63.200 -0.007 0.000 1.104 207 S HN 0.429 nan 8.310 nan 0.000 0.547 208 A N -0.143 122.492 122.820 -0.308 0.000 2.462 208 A HA 0.647 4.960 4.320 -0.012 0.000 0.261 208 A C 1.328 178.786 177.584 -0.211 0.000 1.323 208 A CA 0.174 51.917 52.037 -0.490 0.000 0.913 208 A CB -1.667 16.998 19.000 -0.559 0.000 1.028 208 A HN 2.138 nan 8.150 nan 0.000 0.511 209 G N 0.796 109.517 108.800 -0.133 0.000 2.569 209 G HA2 -0.308 3.644 3.960 -0.012 0.000 0.259 209 G HA3 -0.308 3.644 3.960 -0.012 0.000 0.259 209 G C -0.030 174.970 174.900 0.167 0.000 1.263 209 G CA 0.033 45.197 45.100 0.108 0.000 0.928 209 G HN 1.101 nan 8.290 nan 0.000 0.572 210 N N 0.251 119.086 118.700 0.225 0.000 2.431 210 N HA 0.333 5.066 4.740 -0.012 0.000 0.265 210 N C 1.188 176.786 175.510 0.146 0.000 1.184 210 N CA 0.677 53.844 53.050 0.196 0.000 0.943 210 N CB 1.219 39.810 38.487 0.173 0.000 1.080 210 N HN 1.510 nan 8.380 nan 0.000 0.477 211 V N 1.566 121.542 119.914 0.104 0.000 3.483 211 V HA 0.423 4.536 4.120 -0.012 0.000 0.301 211 V C 1.654 177.782 176.094 0.057 0.000 1.389 211 V CA 0.493 62.844 62.300 0.084 0.000 1.101 211 V CB -0.546 31.305 31.823 0.047 0.000 0.971 211 V HN 0.563 nan 8.190 nan 0.000 0.434 212 A N 1.019 123.872 122.820 0.055 0.000 1.948 212 A HA -0.204 4.109 4.320 -0.012 0.000 0.220 212 A C 1.707 179.329 177.584 0.065 0.000 1.177 212 A CA 2.379 54.455 52.037 0.064 0.000 0.636 212 A CB -0.434 18.609 19.000 0.071 0.000 0.815 212 A HN 0.621 nan 8.150 nan 0.000 0.449 213 D N -1.173 119.249 120.400 0.037 0.000 2.440 213 D HA 0.416 5.049 4.640 -0.012 0.000 0.216 213 D C 0.454 176.723 176.300 -0.052 0.000 1.150 213 D CA 0.550 54.588 54.000 0.063 0.000 0.832 213 D CB 0.246 41.183 40.800 0.229 0.000 0.992 213 D HN 0.429 nan 8.370 nan 0.000 0.502 214 A N 0.668 123.436 122.820 -0.086 0.000 2.304 214 A HA 0.265 4.578 4.320 -0.012 0.000 0.271 214 A C 0.040 177.614 177.584 -0.017 0.000 1.091 214 A CA -0.196 51.768 52.037 -0.122 0.000 0.812 214 A CB 0.768 19.777 19.000 0.016 0.000 1.056 214 A HN -0.105 nan 8.150 nan 0.000 0.489 215 D N 1.840 122.223 120.400 -0.028 0.000 2.462 215 D HA 0.340 4.973 4.640 -0.012 0.000 0.249 215 D C 0.836 177.233 176.300 0.163 0.000 1.117 215 D CA -0.215 53.811 54.000 0.044 0.000 0.900 215 D CB 0.447 41.244 40.800 -0.005 0.000 1.039 215 D HN 0.428 nan 8.370 nan 0.000 0.516 216 L N 2.000 123.348 121.223 0.208 0.000 2.191 216 L HA -0.104 4.229 4.340 -0.012 0.000 0.212 216 L C 2.388 179.372 176.870 0.190 0.000 1.103 216 L CA 0.984 55.981 54.840 0.262 0.000 0.769 216 L CB -0.219 41.962 42.059 0.202 0.000 0.908 216 L HN 0.354 nan 8.230 nan 0.000 0.438 217 A N -0.229 122.669 122.820 0.131 0.000 1.858 217 A HA -0.176 4.137 4.320 -0.012 0.000 0.216 217 A C 2.248 179.890 177.584 0.098 0.000 1.190 217 A CA 1.430 53.523 52.037 0.093 0.000 0.617 217 A CB -0.272 18.766 19.000 0.063 0.000 0.827 217 A HN 0.279 nan 8.150 nan 0.000 0.443 218 E N -1.449 118.809 120.200 0.097 0.000 2.158 218 E HA -0.116 4.227 4.350 -0.012 0.000 0.191 218 E C 1.706 178.383 176.600 0.129 0.000 0.982 218 E CA 0.205 56.648 56.400 0.071 0.000 0.823 218 E CB -0.377 29.332 29.700 0.014 0.000 0.766 218 E HN 0.762 nan 8.360 nan 0.000 0.468 219 W N 2.835 124.120 121.300 -0.024 0.000 2.290 219 W HA -0.192 4.463 4.660 -0.008 0.000 0.323 219 W C -0.935 175.568 176.519 -0.027 0.000 1.260 219 W CA 1.912 59.239 57.345 -0.029 0.000 1.266 219 W CB -1.762 27.689 29.460 -0.014 0.000 1.149 219 W HN 0.130 nan 8.180 nan 0.000 0.482 220 P HA -0.093 nan 4.420 nan 0.000 0.221 220 P C 1.531 178.891 177.300 0.101 0.000 1.150 220 P CA 2.256 65.428 63.100 0.119 0.000 0.800 220 P CB -0.259 31.470 31.700 0.048 0.000 0.787 221 T N -0.332 114.275 114.554 0.088 0.000 2.812 221 T HA -0.060 4.283 4.350 -0.012 0.000 0.264 221 T C 2.087 176.809 174.700 0.037 0.000 1.042 221 T CA 1.644 63.773 62.100 0.049 0.000 1.140 221 T CB -0.683 68.202 68.868 0.028 0.000 0.870 221 T HN 0.144 nan 8.240 nan 0.000 0.445 222 S N 1.187 116.906 115.700 0.032 0.000 2.368 222 S HA -0.080 4.383 4.470 -0.012 0.000 0.225 222 S C 2.335 176.970 174.600 0.059 0.000 1.030 222 S CA 0.755 58.943 58.200 -0.019 0.000 0.999 222 S CB -0.593 62.541 63.200 -0.109 0.000 0.844 222 S HN 0.253 nan 8.310 nan 0.000 0.459 223 V N 2.072 122.066 119.914 0.134 0.000 2.392 223 V HA -0.227 3.886 4.120 -0.012 0.000 0.249 223 V C 2.362 178.516 176.094 0.101 0.000 1.059 223 V CA 1.767 64.149 62.300 0.138 0.000 1.051 223 V CB -0.742 31.173 31.823 0.154 0.000 0.658 223 V HN 0.498 nan 8.190 nan 0.000 0.455 224 E N -0.305 119.942 120.200 0.078 0.000 2.058 224 E HA -0.245 4.098 4.350 -0.012 0.000 0.194 224 E C 2.494 179.136 176.600 0.069 0.000 0.997 224 E CA 1.335 57.771 56.400 0.060 0.000 0.801 224 E CB -0.210 29.516 29.700 0.043 0.000 0.746 224 E HN 0.523 nan 8.360 nan 0.000 0.450 225 R N 0.291 120.842 120.500 0.085 0.000 2.091 225 R HA -0.141 4.192 4.340 -0.012 0.000 0.238 225 R C 2.415 178.825 176.300 0.183 0.000 1.136 225 R CA 1.223 57.404 56.100 0.136 0.000 0.959 225 R CB -0.363 30.024 30.300 0.146 0.000 0.856 225 R HN 0.231 nan 8.270 nan 0.000 0.437 226 I N 1.423 122.120 120.570 0.212 0.000 2.179 226 I HA -0.331 3.832 4.170 -0.012 0.000 0.242 226 I C 2.690 178.891 176.117 0.140 0.000 1.088 226 I CA 1.464 62.906 61.300 0.236 0.000 1.357 226 I CB -0.485 37.660 38.000 0.243 0.000 1.051 226 I HN 0.255 nan 8.210 nan 0.000 0.409 227 Q N 1.051 120.909 119.800 0.096 0.000 2.119 227 Q HA -0.200 4.133 4.340 -0.012 0.000 0.201 227 Q C 2.026 178.029 176.000 0.006 0.000 0.972 227 Q CA 1.100 56.938 55.803 0.058 0.000 0.847 227 Q CB -0.469 28.298 28.738 0.049 0.000 0.903 227 Q HN 0.476 nan 8.270 nan 0.000 0.433 228 K N 0.299 120.696 120.400 -0.004 0.000 2.057 228 K HA -0.183 4.130 4.320 -0.012 0.000 0.207 228 K C 1.956 178.466 176.600 -0.150 0.000 1.049 228 K CA 1.621 57.878 56.287 -0.049 0.000 0.931 228 K CB -0.165 32.324 32.500 -0.018 0.000 0.714 228 K HN 0.354 nan 8.250 nan 0.000 0.440 229 H N -1.397 117.458 119.070 -0.358 0.000 2.502 229 H HA -0.044 4.506 4.556 -0.011 0.000 0.283 229 H C -0.252 174.475 175.328 -1.001 0.000 1.015 229 H CA 1.028 56.624 56.048 -0.753 0.000 1.298 229 H CB 0.327 29.371 29.762 -1.197 0.000 1.411 229 H HN 0.037 nan 8.280 nan 0.000 0.556 230 Y N -0.373 119.764 120.300 -0.271 0.000 2.562 230 Y HA 0.281 4.823 4.550 -0.013 0.000 0.363 230 Y C -1.928 173.858 175.900 -0.190 0.000 0.991 230 Y CA -2.715 55.166 58.100 -0.364 0.000 1.121 230 Y CB 0.992 39.193 38.460 -0.431 0.000 1.159 230 Y HN 0.215 nan 8.280 nan 0.000 0.651 231 P HA -0.037 nan 4.420 nan 0.000 0.231 231 P C 0.819 178.130 177.300 0.018 0.000 1.168 231 P CA 1.133 64.218 63.100 -0.026 0.000 0.779 231 P CB 0.627 32.290 31.700 -0.061 0.000 0.844 232 E N -0.355 119.869 120.200 0.040 0.000 2.479 232 E HA 0.203 4.546 4.350 -0.012 0.000 0.193 232 E C 0.754 177.454 176.600 0.165 0.000 1.049 232 E CA -0.233 56.221 56.400 0.090 0.000 0.870 232 E CB -0.334 29.425 29.700 0.098 0.000 0.944 232 E HN 0.118 nan 8.360 nan 0.000 0.492 233 A N 1.331 124.272 122.820 0.202 0.000 2.546 233 A HA -0.021 4.292 4.320 -0.012 0.000 0.243 233 A C 0.953 178.614 177.584 0.128 0.000 1.063 233 A CA 0.321 52.508 52.037 0.250 0.000 0.757 233 A CB 0.317 19.460 19.000 0.237 0.000 0.991 233 A HN 0.079 nan 8.150 nan 0.000 0.503 234 E N 1.198 121.453 120.200 0.092 0.000 2.152 234 E HA 0.134 4.477 4.350 -0.012 0.000 0.195 234 E C -0.248 176.373 176.600 0.034 0.000 0.934 234 E CA 0.328 56.756 56.400 0.048 0.000 0.869 234 E CB 0.374 30.089 29.700 0.026 0.000 0.842 234 E HN 0.506 nan 8.360 nan 0.000 0.472 235 V N 1.848 121.778 119.914 0.027 0.000 2.472 235 V HA 0.294 4.407 4.120 -0.012 0.000 0.290 235 V C -0.420 175.691 176.094 0.028 0.000 1.037 235 V CA -0.621 61.691 62.300 0.021 0.000 0.908 235 V CB 1.832 33.667 31.823 0.021 0.000 0.985 235 V HN -0.083 nan 8.190 nan 0.000 0.454 236 V N 6.039 125.960 119.914 0.012 0.000 2.531 236 V HA 0.526 4.639 4.120 -0.012 0.000 0.301 236 V C -0.459 175.616 176.094 -0.032 0.000 1.034 236 V CA -0.395 61.909 62.300 0.007 0.000 0.865 236 V CB 1.804 33.636 31.823 0.015 0.000 0.995 236 V HN 0.681 nan 8.190 nan 0.000 0.424 237 I N 7.741 128.288 120.570 -0.039 0.000 2.362 237 I HA 0.444 4.607 4.170 -0.012 0.000 0.289 237 I C -2.265 173.734 176.117 -0.198 0.000 0.994 237 I CA -1.880 59.368 61.300 -0.086 0.000 1.158 237 I CB 2.420 40.443 38.000 0.038 0.000 1.315 237 I HN 0.433 nan 8.210 nan 0.000 0.451 238 P HA 0.150 nan 4.420 nan 0.000 0.278 238 P C 0.782 177.936 177.300 -0.245 0.000 1.258 238 P CA -0.330 62.671 63.100 -0.166 0.000 0.811 238 P CB 1.150 32.824 31.700 -0.044 0.000 1.063 239 G N -0.131 108.521 108.800 -0.247 0.000 2.432 239 G HA2 -0.100 3.853 3.960 -0.012 0.000 0.219 239 G HA3 -0.100 3.853 3.960 -0.012 0.000 0.219 239 G C 0.454 175.050 174.900 -0.506 0.000 1.135 239 G CA 0.724 45.600 45.100 -0.374 0.000 0.767 239 G HN 0.625 nan 8.290 nan 0.000 0.550 240 H N -0.879 118.187 119.070 -0.008 0.000 2.667 240 H HA 0.499 5.048 4.556 -0.012 0.000 0.353 240 H C 0.621 175.994 175.328 0.076 0.000 1.072 240 H CA -0.165 55.934 56.048 0.086 0.000 1.214 240 H CB 1.650 31.510 29.762 0.164 0.000 1.600 240 H HN 0.483 nan 8.280 nan 0.000 0.527 241 G N 1.245 110.155 108.800 0.183 0.000 2.548 241 G HA2 -0.211 3.742 3.960 -0.012 0.000 0.208 241 G HA3 -0.211 3.742 3.960 -0.012 0.000 0.208 241 G C -1.284 173.563 174.900 -0.088 0.000 1.308 241 G CA -1.000 44.159 45.100 0.098 0.000 0.924 241 G HN 0.390 nan 8.290 nan 0.000 0.540 242 L N 2.526 123.644 121.223 -0.174 0.000 2.416 242 L HA 0.460 4.793 4.340 -0.012 0.000 0.272 242 L C -1.475 175.143 176.870 -0.421 0.000 1.161 242 L CA -0.980 53.604 54.840 -0.427 0.000 0.845 242 L CB 0.455 42.365 42.059 -0.248 0.000 1.119 242 L HN 0.411 nan 8.230 nan 0.000 0.464 243 P HA 0.393 nan 4.420 nan 0.000 0.272 243 P C -0.147 177.031 177.300 -0.203 0.000 1.223 243 P CA -0.186 62.708 63.100 -0.345 0.000 0.784 243 P CB 1.036 32.527 31.700 -0.348 0.000 0.923 244 G N 0.008 108.740 108.800 -0.114 0.000 3.003 244 G HA2 0.640 4.593 3.960 -0.012 0.000 0.243 244 G HA3 0.640 4.593 3.960 -0.012 0.000 0.243 244 G C -0.537 174.345 174.900 -0.030 0.000 1.176 244 G CA -0.208 44.852 45.100 -0.068 0.000 0.812 244 G HN 0.637 nan 8.290 nan 0.000 0.584 245 G N -1.377 107.415 108.800 -0.013 0.000 2.990 245 G HA2 0.457 4.410 3.960 -0.012 0.000 0.208 245 G HA3 0.457 4.410 3.960 -0.012 0.000 0.208 245 G C 0.878 175.790 174.900 0.020 0.000 1.334 245 G CA -0.623 44.483 45.100 0.009 0.000 1.024 245 G HN 0.486 nan 8.290 nan 0.000 0.574 246 L N 1.053 122.295 121.223 0.032 0.000 2.349 246 L HA -0.077 4.256 4.340 -0.012 0.000 0.220 246 L C 2.650 179.544 176.870 0.040 0.000 1.130 246 L CA 1.376 56.242 54.840 0.042 0.000 0.791 246 L CB -0.385 41.701 42.059 0.044 0.000 0.918 246 L HN 0.706 nan 8.230 nan 0.000 0.444 247 D N 0.557 120.975 120.400 0.030 0.000 2.182 247 D HA -0.245 4.388 4.640 -0.012 0.000 0.201 247 D C 2.062 178.398 176.300 0.061 0.000 0.986 247 D CA 1.191 55.212 54.000 0.035 0.000 0.847 247 D CB -0.444 40.364 40.800 0.014 0.000 0.942 247 D HN 0.358 nan 8.370 nan 0.000 0.467 248 L N -0.007 121.246 121.223 0.050 0.000 2.127 248 L HA -0.149 4.184 4.340 -0.012 0.000 0.211 248 L C 2.802 179.737 176.870 0.108 0.000 1.089 248 L CA 0.838 55.729 54.840 0.085 0.000 0.757 248 L CB -0.481 41.603 42.059 0.041 0.000 0.899 248 L HN 0.089 nan 8.230 nan 0.000 0.434 249 L N -0.853 120.415 121.223 0.075 0.000 2.056 249 L HA -0.206 4.127 4.340 -0.012 0.000 0.207 249 L C 2.663 179.569 176.870 0.061 0.000 1.078 249 L CA 0.932 55.813 54.840 0.069 0.000 0.749 249 L CB -0.491 41.609 42.059 0.068 0.000 0.901 249 L HN 0.260 nan 8.230 nan 0.000 0.433 250 Q N -0.075 119.764 119.800 0.065 0.000 2.046 250 Q HA -0.244 4.089 4.340 -0.012 0.000 0.200 250 Q C 2.141 178.177 176.000 0.060 0.000 0.975 250 Q CA 1.823 57.657 55.803 0.052 0.000 0.836 250 Q CB -0.320 28.448 28.738 0.050 0.000 0.896 250 Q HN 0.487 nan 8.270 nan 0.000 0.428 251 H N -0.761 118.312 119.070 0.005 0.000 2.353 251 H HA -0.115 4.434 4.556 -0.012 0.000 0.298 251 H C 1.631 176.962 175.328 0.006 0.000 1.103 251 H CA 2.473 58.524 56.048 0.005 0.000 1.293 251 H CB -0.323 29.447 29.762 0.014 0.000 1.372 251 H HN 0.294 nan 8.280 nan 0.000 0.501 252 T N 0.336 114.854 114.554 -0.060 0.000 2.652 252 T HA -0.191 4.152 4.350 -0.012 0.000 0.267 252 T C 2.259 176.828 174.700 -0.217 0.000 1.039 252 T CA 1.714 63.746 62.100 -0.114 0.000 1.153 252 T CB -0.897 67.950 68.868 -0.035 0.000 0.863 252 T HN 0.583 nan 8.240 nan 0.000 0.428 253 A N 2.543 125.280 122.820 -0.139 0.000 1.892 253 A HA -0.234 4.079 4.320 -0.012 0.000 0.218 253 A C 2.242 179.732 177.584 -0.157 0.000 1.188 253 A CA 1.944 53.899 52.037 -0.137 0.000 0.631 253 A CB -0.806 18.163 19.000 -0.052 0.000 0.822 253 A HN 0.432 nan 8.150 nan 0.000 0.447 254 N N 0.039 118.654 118.700 -0.141 0.000 2.069 254 N HA -0.126 4.607 4.740 -0.012 0.000 0.191 254 N C 1.689 177.092 175.510 -0.180 0.000 1.031 254 N CA 1.591 54.564 53.050 -0.129 0.000 0.852 254 N CB -0.837 37.596 38.487 -0.091 0.000 1.018 254 N HN 0.244 nan 8.380 nan 0.000 0.423 255 V N 0.728 120.462 119.914 -0.299 0.000 2.343 255 V HA -0.161 3.952 4.120 -0.012 0.000 0.247 255 V C 2.382 178.329 176.094 -0.246 0.000 1.051 255 V CA 1.130 63.248 62.300 -0.304 0.000 1.036 255 V CB -0.357 31.195 31.823 -0.452 0.000 0.654 255 V HN 0.078 nan 8.190 nan 0.000 0.451 256 V N -0.534 119.187 119.914 -0.322 0.000 2.307 256 V HA -0.240 3.873 4.120 -0.012 0.000 0.245 256 V C 2.442 178.442 176.094 -0.157 0.000 1.045 256 V CA 1.978 64.055 62.300 -0.372 0.000 1.024 256 V CB -0.567 30.859 31.823 -0.662 0.000 0.651 256 V HN 0.531 nan 8.190 nan 0.000 0.449 257 K N 0.136 120.462 120.400 -0.123 0.000 2.002 257 K HA -0.155 4.158 4.320 -0.012 0.000 0.209 257 K C 2.338 178.917 176.600 -0.035 0.000 1.048 257 K CA 1.476 57.729 56.287 -0.057 0.000 0.930 257 K CB -0.538 31.932 32.500 -0.050 0.000 0.714 257 K HN 0.445 nan 8.250 nan 0.000 0.438 258 A N 1.723 124.514 122.820 -0.049 0.000 1.940 258 A HA -0.280 4.033 4.320 -0.012 0.000 0.221 258 A C 2.096 179.670 177.584 -0.015 0.000 1.190 258 A CA 1.938 53.954 52.037 -0.035 0.000 0.647 258 A CB -0.983 17.989 19.000 -0.047 0.000 0.821 258 A HN 0.435 nan 8.150 nan 0.000 0.457 259 H N -0.276 118.736 119.070 -0.096 0.000 2.389 259 H HA -0.027 4.522 4.556 -0.012 0.000 0.299 259 H C 1.929 177.230 175.328 -0.045 0.000 1.081 259 H CA 1.888 57.891 56.048 -0.075 0.000 1.345 259 H CB 0.021 29.722 29.762 -0.100 0.000 1.393 259 H HN 0.537 nan 8.280 nan 0.000 0.520 260 K N 0.367 120.794 120.400 0.045 0.000 2.062 260 K HA -0.031 4.282 4.320 -0.012 0.000 0.205 260 K C 0.994 177.574 176.600 -0.032 0.000 1.051 260 K CA 1.076 57.378 56.287 0.026 0.000 0.941 260 K CB 0.178 32.708 32.500 0.050 0.000 0.719 260 K HN 0.509 nan 8.250 nan 0.000 0.440 261 N N 0.000 118.679 118.700 -0.035 0.000 1.763 261 N HA 0.000 4.733 4.740 -0.012 0.000 0.220 261 N CA 0.000 53.028 53.050 -0.037 0.000 0.885 261 N CB 0.000 38.474 38.487 -0.021 0.000 1.341 261 N HN 0.000 nan 8.380 nan 0.000 0.667