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 3g17_1_A DATA FIRST_RESID 3 DATA SEQUENCE LSVAIIGPGA VGTTIAYELQ QSLPHTTLIG RHAKTITYYT VPHAPAQDIV DATA SEQUENCE VKGYEDVTNT FDVIIIAVKT HQLDAVIPHL TYLAHEDTLI ILAQNGYGQL DATA SEQUENCE EHIPFKNVCQ AVVYISGQKK GDVVTHFRDY QLRIQDNALT RQFRDLVQDS DATA SEQUENCE QIDIVLEANI QQAIWYKLLV NLGINSITAL GRQTVAIMHN PEIRILCRQL DATA SEQUENCE LLDGCRVAQA EGLNFSEQTV DTIMTIYQGY PDEMGTSMYY DIVHQQPLEV DATA SEQUENCE EAIQGFIYRR AREHNLDTPY LDTIYSFLRA YQQNEG 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.947 176.870 0.128 0.000 1.165 3 L CA 0.000 54.904 54.840 0.106 0.000 0.813 3 L CB 0.000 42.134 42.059 0.125 0.000 0.961 4 S N 1.436 117.222 115.700 0.142 0.000 2.617 4 S HA 0.911 5.448 4.470 0.112 0.000 0.283 4 S C -0.386 174.402 174.600 0.313 0.000 1.189 4 S CA -0.816 57.510 58.200 0.211 0.000 1.036 4 S CB 2.341 65.615 63.200 0.122 0.000 1.014 4 S HN 0.260 nan 8.310 nan 0.000 0.522 5 V N 1.181 121.310 119.914 0.358 0.000 2.569 5 V HA 0.775 4.962 4.120 0.112 0.000 0.301 5 V C -0.046 176.007 176.094 -0.068 0.000 1.044 5 V CA -0.632 61.769 62.300 0.167 0.000 0.874 5 V CB 1.184 33.111 31.823 0.174 0.000 1.002 5 V HN 1.250 nan 8.190 nan 0.000 0.424 6 A N 5.292 127.836 122.820 -0.461 0.000 2.355 6 A HA 0.978 5.365 4.320 0.112 0.000 0.324 6 A C -1.022 176.322 177.584 -0.400 0.000 1.117 6 A CA -0.563 51.012 52.037 -0.769 0.000 0.785 6 A CB 1.165 19.206 19.000 -1.597 0.000 1.254 6 A HN 0.739 nan 8.150 nan 0.000 0.453 7 I N 1.909 122.293 120.570 -0.310 0.000 2.389 7 I HA 0.366 4.603 4.170 0.112 0.000 0.288 7 I C -0.627 175.360 176.117 -0.218 0.000 0.999 7 I CA 0.069 61.241 61.300 -0.212 0.000 1.129 7 I CB 1.690 39.604 38.000 -0.142 0.000 1.288 7 I HN 0.488 nan 8.210 nan 0.000 0.444 8 I N 5.832 126.292 120.570 -0.183 0.000 2.321 8 I HA 0.652 4.889 4.170 0.112 0.000 0.291 8 I C 0.367 176.408 176.117 -0.127 0.000 0.998 8 I CA -0.295 60.910 61.300 -0.159 0.000 1.227 8 I CB 1.355 39.307 38.000 -0.081 0.000 1.368 8 I HN 0.792 nan 8.210 nan 0.000 0.466 9 G N 7.450 116.162 108.800 -0.147 0.000 2.768 9 G HA2 -0.061 3.966 3.960 0.112 0.000 0.666 9 G HA3 -0.061 3.966 3.960 0.112 0.000 0.666 9 G C -2.638 172.200 174.900 -0.104 0.000 1.162 9 G CA -0.998 44.035 45.100 -0.113 0.000 1.226 9 G HN 0.448 nan 8.290 nan 0.000 0.535 10 P HA 0.256 nan 4.420 nan 0.000 0.226 10 P C 1.213 178.479 177.300 -0.057 0.000 1.758 10 P CA 0.791 63.839 63.100 -0.086 0.000 0.896 10 P CB 0.294 31.937 31.700 -0.094 0.000 1.784 11 G N 0.406 109.175 108.800 -0.051 0.000 2.508 11 G HA2 0.343 4.370 3.960 0.112 0.000 0.278 11 G HA3 0.343 4.370 3.960 0.112 0.000 0.278 11 G C 1.215 176.102 174.900 -0.021 0.000 1.389 11 G CA 0.081 45.159 45.100 -0.036 0.000 1.050 11 G HN 0.150 nan 8.290 nan 0.000 0.522 12 A N -1.425 121.381 122.820 -0.023 0.000 1.883 12 A HA -0.021 4.366 4.320 0.112 0.000 0.217 12 A C 2.554 180.153 177.584 0.026 0.000 1.186 12 A CA 2.209 54.239 52.037 -0.012 0.000 0.624 12 A CB -0.845 18.111 19.000 -0.074 0.000 0.822 12 A HN 0.484 nan 8.150 nan 0.000 0.444 13 V N -0.187 119.731 119.914 0.006 0.000 2.307 13 V HA -0.155 4.032 4.120 0.112 0.000 0.245 13 V C 2.841 178.942 176.094 0.012 0.000 1.045 13 V CA 2.013 64.325 62.300 0.021 0.000 1.024 13 V CB -1.464 30.358 31.823 -0.001 0.000 0.651 13 V HN 0.620 nan 8.190 nan 0.000 0.449 14 G N -0.388 108.400 108.800 -0.021 0.000 2.418 14 G HA2 -0.236 3.791 3.960 0.112 0.000 0.217 14 G HA3 -0.236 3.791 3.960 0.112 0.000 0.217 14 G C 1.686 176.554 174.900 -0.054 0.000 1.158 14 G CA 1.568 46.641 45.100 -0.045 0.000 0.771 14 G HN 0.486 nan 8.290 nan 0.000 0.545 15 T N 0.820 115.345 114.554 -0.048 0.000 2.777 15 T HA -0.100 4.317 4.350 0.112 0.000 0.266 15 T C 2.597 177.183 174.700 -0.189 0.000 1.040 15 T CA 1.696 63.738 62.100 -0.098 0.000 1.141 15 T CB -0.508 68.338 68.868 -0.037 0.000 0.868 15 T HN 0.261 nan 8.240 nan 0.000 0.444 16 T N 2.173 116.701 114.554 -0.042 0.000 2.708 16 T HA 0.014 4.431 4.350 0.112 0.000 0.266 16 T C 1.991 176.704 174.700 0.023 0.000 1.037 16 T CA 0.986 63.097 62.100 0.018 0.000 1.146 16 T CB -0.450 68.536 68.868 0.197 0.000 0.865 16 T HN 0.314 nan 8.240 nan 0.000 0.435 17 I N 1.153 121.743 120.570 0.033 0.000 2.226 17 I HA -0.189 4.048 4.170 0.112 0.000 0.245 17 I C 2.826 178.932 176.117 -0.018 0.000 1.100 17 I CA 1.129 62.453 61.300 0.039 0.000 1.374 17 I CB -0.415 37.611 38.000 0.043 0.000 1.057 17 I HN 0.199 nan 8.210 nan 0.000 0.413 18 A N 0.119 122.901 122.820 -0.063 0.000 1.855 18 A HA -0.267 4.120 4.320 0.112 0.000 0.215 18 A C 2.285 179.795 177.584 -0.123 0.000 1.191 18 A CA 1.422 53.404 52.037 -0.091 0.000 0.613 18 A CB -1.123 17.815 19.000 -0.104 0.000 0.829 18 A HN 0.471 nan 8.150 nan 0.000 0.442 19 Y N 1.060 121.170 120.300 -0.317 0.000 2.040 19 Y HA -0.286 4.327 4.550 0.105 0.000 0.275 19 Y C 2.417 178.188 175.900 -0.216 0.000 1.171 19 Y CA 2.513 60.398 58.100 -0.359 0.000 1.123 19 Y CB -0.166 37.842 38.460 -0.753 0.000 0.963 19 Y HN 0.355 nan 8.280 nan 0.000 0.493 20 E N 0.212 120.311 120.200 -0.167 0.000 2.077 20 E HA -0.185 4.232 4.350 0.112 0.000 0.193 20 E C 2.372 178.832 176.600 -0.233 0.000 0.989 20 E CA 1.488 57.761 56.400 -0.213 0.000 0.800 20 E CB -0.514 29.131 29.700 -0.092 0.000 0.746 20 E HN 0.566 nan 8.360 nan 0.000 0.452 21 L N 0.526 121.654 121.223 -0.159 0.000 2.156 21 L HA -0.140 4.267 4.340 0.112 0.000 0.208 21 L C 2.485 179.261 176.870 -0.156 0.000 1.095 21 L CA 0.806 55.570 54.840 -0.127 0.000 0.770 21 L CB -0.259 41.771 42.059 -0.049 0.000 0.914 21 L HN 0.091 nan 8.230 nan 0.000 0.439 22 Q N -0.641 119.034 119.800 -0.209 0.000 2.364 22 Q HA -0.177 4.230 4.340 0.112 0.000 0.207 22 Q C 2.167 178.023 176.000 -0.239 0.000 0.970 22 Q CA 0.758 56.437 55.803 -0.206 0.000 0.888 22 Q CB 0.172 28.783 28.738 -0.211 0.000 0.951 22 Q HN 0.466 nan 8.270 nan 0.000 0.469 23 Q N -0.466 119.150 119.800 -0.306 0.000 2.079 23 Q HA -0.106 4.301 4.340 0.112 0.000 0.200 23 Q C 2.052 177.945 176.000 -0.179 0.000 0.974 23 Q CA 1.842 57.481 55.803 -0.272 0.000 0.840 23 Q CB -0.188 28.359 28.738 -0.317 0.000 0.898 23 Q HN 0.380 nan 8.270 nan 0.000 0.430 24 S N -1.499 114.107 115.700 -0.156 0.000 2.511 24 S HA 0.219 4.756 4.470 0.112 0.000 0.214 24 S C 0.756 175.301 174.600 -0.093 0.000 0.997 24 S CA -0.283 57.849 58.200 -0.113 0.000 0.908 24 S CB 0.300 63.439 63.200 -0.102 0.000 0.803 24 S HN 0.158 nan 8.310 nan 0.000 0.504 25 L N 1.910 123.073 121.223 -0.099 0.000 2.457 25 L HA 0.455 4.862 4.340 0.112 0.000 0.252 25 L C -2.415 174.404 176.870 -0.086 0.000 1.132 25 L CA -1.818 52.987 54.840 -0.059 0.000 0.938 25 L CB 1.918 43.963 42.059 -0.023 0.000 1.246 25 L HN -0.024 nan 8.230 nan 0.000 0.476 26 P HA -0.117 nan 4.420 nan 0.000 0.223 26 P C 1.084 178.237 177.300 -0.245 0.000 1.151 26 P CA 1.120 64.075 63.100 -0.242 0.000 0.787 26 P CB 0.094 31.595 31.700 -0.331 0.000 0.788 27 H N -1.738 117.338 119.070 0.010 0.000 2.551 27 H HA 0.115 4.738 4.556 0.112 0.000 0.266 27 H C 0.255 175.630 175.328 0.079 0.000 0.977 27 H CA 0.649 56.724 56.048 0.044 0.000 1.163 27 H CB -0.835 28.957 29.762 0.050 0.000 1.381 27 H HN 0.071 nan 8.280 nan 0.000 0.581 28 T N 2.575 117.200 114.554 0.118 0.000 2.822 28 T HA 0.030 4.447 4.350 0.112 0.000 0.288 28 T C 0.491 175.211 174.700 0.034 0.000 0.991 28 T CA 0.580 62.727 62.100 0.078 0.000 1.176 28 T CB 0.328 69.205 68.868 0.014 0.000 0.951 28 T HN 0.166 nan 8.240 nan 0.000 0.526 29 T N 4.770 119.326 114.554 0.003 0.000 2.779 29 T HA 0.435 4.852 4.350 0.112 0.000 0.280 29 T C -0.278 174.324 174.700 -0.163 0.000 0.987 29 T CA -0.755 61.316 62.100 -0.048 0.000 0.966 29 T CB 1.123 70.013 68.868 0.036 0.000 0.933 29 T HN 0.341 nan 8.240 nan 0.000 0.442 30 L N 5.116 126.263 121.223 -0.127 0.000 2.265 30 L HA 0.594 5.001 4.340 0.112 0.000 0.288 30 L C -0.969 175.792 176.870 -0.182 0.000 1.058 30 L CA -0.279 54.468 54.840 -0.155 0.000 0.809 30 L CB -0.008 41.978 42.059 -0.121 0.000 1.179 30 L HN 0.603 nan 8.230 nan 0.000 0.429 31 I N 5.009 125.433 120.570 -0.242 0.000 2.474 31 I HA 0.726 4.963 4.170 0.112 0.000 0.294 31 I C 0.527 176.392 176.117 -0.420 0.000 1.005 31 I CA -0.353 60.751 61.300 -0.327 0.000 1.113 31 I CB 1.780 39.566 38.000 -0.355 0.000 1.289 31 I HN 0.751 nan 8.210 nan 0.000 0.436 32 G N 3.927 112.417 108.800 -0.518 0.000 3.021 32 G HA2 0.411 4.438 3.960 0.112 0.000 0.290 32 G HA3 0.411 4.438 3.960 0.112 0.000 0.290 32 G C 0.191 174.613 174.900 -0.796 0.000 1.291 32 G CA -0.465 44.296 45.100 -0.566 0.000 0.834 32 G HN 0.497 nan 8.290 nan 0.000 0.564 33 R N -0.986 119.199 120.500 -0.525 0.000 2.075 33 R HA 0.116 4.523 4.340 0.112 0.000 0.232 33 R C 0.180 176.082 176.300 -0.662 0.000 1.126 33 R CA 1.061 56.835 56.100 -0.544 0.000 0.963 33 R CB -0.056 29.941 30.300 -0.505 0.000 0.858 33 R HN 0.451 nan 8.270 nan 0.000 0.435 34 H N -1.630 117.370 119.070 -0.115 0.000 2.717 34 H HA 0.409 5.032 4.556 0.112 0.000 0.366 34 H C -0.779 174.497 175.328 -0.087 0.000 1.132 34 H CA -1.206 54.797 56.048 -0.075 0.000 1.180 34 H CB 1.617 31.355 29.762 -0.040 0.000 1.678 34 H HN 0.162 nan 8.280 nan 0.000 0.537 35 A N 2.743 125.600 122.820 0.061 0.000 2.498 35 A HA 0.423 4.810 4.320 0.112 0.000 0.239 35 A C 0.360 177.954 177.584 0.016 0.000 1.068 35 A CA 0.316 52.359 52.037 0.010 0.000 0.766 35 A CB -0.131 18.875 19.000 0.010 0.000 1.003 35 A HN 0.844 nan 8.150 nan 0.000 0.497 36 K N -0.262 120.134 120.400 -0.007 0.000 2.735 36 K HA 0.551 4.938 4.320 0.112 0.000 0.295 36 K C -1.241 175.348 176.600 -0.017 0.000 1.052 36 K CA -0.819 55.463 56.287 -0.008 0.000 0.853 36 K CB 0.558 33.057 32.500 -0.001 0.000 1.535 36 K HN 0.352 nan 8.250 nan 0.000 0.383 37 T N 1.281 115.825 114.554 -0.016 0.000 2.794 37 T HA 0.524 4.941 4.350 0.112 0.000 0.280 37 T C -0.306 174.381 174.700 -0.022 0.000 0.987 37 T CA -0.654 61.434 62.100 -0.019 0.000 0.993 37 T CB 0.494 69.352 68.868 -0.017 0.000 0.939 37 T HN 0.377 nan 8.240 nan 0.000 0.449 38 I N 2.271 122.826 120.570 -0.025 0.000 2.441 38 I HA 0.286 4.523 4.170 0.112 0.000 0.295 38 I C 0.303 176.399 176.117 -0.035 0.000 0.994 38 I CA -0.725 60.560 61.300 -0.024 0.000 1.144 38 I CB 1.938 39.926 38.000 -0.019 0.000 1.314 38 I HN 0.533 nan 8.210 nan 0.000 0.445 39 T N 5.631 120.151 114.554 -0.056 0.000 2.749 39 T HA 0.243 4.660 4.350 0.112 0.000 0.295 39 T C -0.895 173.702 174.700 -0.172 0.000 0.936 39 T CA 0.039 62.052 62.100 -0.144 0.000 1.060 39 T CB 0.191 68.964 68.868 -0.158 0.000 0.904 39 T HN 0.292 nan 8.240 nan 0.000 0.500 40 Y N 3.283 123.329 120.300 -0.423 0.000 2.376 40 Y HA 0.521 5.133 4.550 0.104 0.000 0.340 40 Y C -1.656 173.876 175.900 -0.614 0.000 0.965 40 Y CA -1.642 56.213 58.100 -0.409 0.000 1.078 40 Y CB 1.128 39.385 38.460 -0.338 0.000 1.193 40 Y HN 0.626 nan 8.280 nan 0.000 0.452 41 Y N 4.011 123.795 120.300 -0.861 0.000 2.328 41 Y HA 0.188 4.803 4.550 0.108 0.000 0.333 41 Y C 1.468 176.808 175.900 -0.934 0.000 0.958 41 Y CA -0.340 57.348 58.100 -0.686 0.000 1.167 41 Y CB 1.999 40.231 38.460 -0.380 0.000 1.151 41 Y HN 0.767 nan 8.280 nan 0.000 0.470 42 T N -0.801 113.459 114.554 -0.490 0.000 2.897 42 T HA -0.036 4.381 4.350 0.112 0.000 0.271 42 T C 0.432 175.193 174.700 0.102 0.000 1.084 42 T CA 0.893 62.886 62.100 -0.179 0.000 1.123 42 T CB -0.130 68.782 68.868 0.073 0.000 0.865 42 T HN 0.367 nan 8.240 nan 0.000 0.496 43 V N 0.855 120.802 119.914 0.055 0.000 3.167 43 V HA 0.442 4.629 4.120 0.112 0.000 0.293 43 V C -2.839 173.264 176.094 0.014 0.000 1.379 43 V CA -2.329 60.034 62.300 0.104 0.000 1.019 43 V CB 2.506 34.418 31.823 0.149 0.000 1.115 43 V HN -0.008 nan 8.190 nan 0.000 0.442 44 P HA 0.279 nan 4.420 nan 0.000 0.265 44 P C -0.131 177.036 177.300 -0.221 0.000 1.193 44 P CA 0.786 63.742 63.100 -0.240 0.000 0.765 44 P CB 0.045 31.617 31.700 -0.213 0.000 0.823 45 H N -1.585 117.348 119.070 -0.229 0.000 3.641 45 H HA -0.196 4.427 4.556 0.111 0.000 0.193 45 H C 0.591 175.892 175.328 -0.046 0.000 1.013 45 H CA 0.893 56.848 56.048 -0.155 0.000 1.212 45 H CB -1.972 27.740 29.762 -0.084 0.000 1.089 45 H HN 0.601 nan 8.280 nan 0.000 0.339 46 A N 1.831 124.703 122.820 0.087 0.000 2.386 46 A HA 0.429 4.816 4.320 0.112 0.000 0.246 46 A C -1.702 176.021 177.584 0.231 0.000 1.089 46 A CA -0.732 51.393 52.037 0.146 0.000 0.790 46 A CB 0.111 19.189 19.000 0.130 0.000 1.042 46 A HN 0.008 nan 8.150 nan 0.000 0.497 47 P HA 0.273 nan 4.420 nan 0.000 0.268 47 P C -0.223 177.139 177.300 0.103 0.000 1.205 47 P CA 0.418 63.608 63.100 0.150 0.000 0.771 47 P CB 0.503 32.254 31.700 0.086 0.000 0.858 48 A N 3.749 126.601 122.820 0.054 0.000 2.565 48 A HA 0.048 4.435 4.320 0.112 0.000 0.237 48 A C 0.109 177.580 177.584 -0.189 0.000 1.053 48 A CA 0.559 52.428 52.037 -0.280 0.000 0.755 48 A CB -0.435 18.464 19.000 -0.169 0.000 0.980 48 A HN 0.560 nan 8.150 nan 0.000 0.506 49 Q N 1.010 120.653 119.800 -0.261 0.000 2.375 49 Q HA 0.334 4.741 4.340 0.112 0.000 0.271 49 Q C -1.491 174.464 176.000 -0.075 0.000 1.074 49 Q CA -0.946 54.801 55.803 -0.092 0.000 0.808 49 Q CB 2.174 30.906 28.738 -0.009 0.000 1.327 49 Q HN 0.734 nan 8.270 nan 0.000 0.441 50 D N 2.069 122.459 120.400 -0.016 0.000 2.264 50 D HA 0.370 5.077 4.640 0.112 0.000 0.250 50 D C -0.882 175.432 176.300 0.023 0.000 1.113 50 D CA 0.043 54.037 54.000 -0.010 0.000 0.871 50 D CB 1.180 41.976 40.800 -0.007 0.000 1.167 50 D HN 0.390 nan 8.370 nan 0.000 0.447 51 I N 1.621 122.193 120.570 0.003 0.000 2.533 51 I HA 0.245 4.482 4.170 0.112 0.000 0.290 51 I C -1.047 175.056 176.117 -0.024 0.000 1.056 51 I CA -0.777 60.520 61.300 -0.004 0.000 1.057 51 I CB 1.728 39.715 38.000 -0.021 0.000 1.240 51 I HN -0.016 nan 8.210 nan 0.000 0.423 52 V N 7.677 127.575 119.914 -0.026 0.000 2.583 52 V HA 0.289 4.476 4.120 0.112 0.000 0.287 52 V C -0.158 175.909 176.094 -0.045 0.000 1.051 52 V CA -0.192 62.091 62.300 -0.029 0.000 1.010 52 V CB 1.579 33.389 31.823 -0.021 0.000 0.988 52 V HN 0.494 nan 8.190 nan 0.000 0.478 53 V N 5.805 125.690 119.914 -0.049 0.000 2.459 53 V HA 0.443 4.630 4.120 0.112 0.000 0.295 53 V C -0.019 176.032 176.094 -0.072 0.000 1.029 53 V CA -0.901 61.354 62.300 -0.075 0.000 0.874 53 V CB 1.693 33.467 31.823 -0.083 0.000 0.985 53 V HN 0.811 nan 8.190 nan 0.000 0.438 54 K N 2.579 122.922 120.400 -0.095 0.000 2.159 54 K HA 0.657 5.044 4.320 0.112 0.000 0.266 54 K C 0.352 176.860 176.600 -0.153 0.000 0.975 54 K CA -0.344 55.895 56.287 -0.080 0.000 0.865 54 K CB 1.527 34.003 32.500 -0.040 0.000 1.087 54 K HN 0.907 nan 8.250 nan 0.000 0.446 55 G N 1.837 110.568 108.800 -0.115 0.000 2.503 55 G HA2 0.051 4.078 3.960 0.112 0.000 0.257 55 G HA3 0.051 4.078 3.960 0.112 0.000 0.257 55 G C 0.198 175.002 174.900 -0.161 0.000 1.214 55 G CA -0.217 44.773 45.100 -0.183 0.000 0.839 55 G HN 0.715 nan 8.290 nan 0.000 0.559 56 Y N -0.381 119.827 120.300 -0.153 0.000 2.139 56 Y HA -0.201 4.416 4.550 0.112 0.000 0.282 56 Y C 2.698 178.566 175.900 -0.052 0.000 1.179 56 Y CA 1.824 59.831 58.100 -0.154 0.000 1.161 56 Y CB -0.109 38.139 38.460 -0.354 0.000 0.970 56 Y HN 0.662 nan 8.280 nan 0.000 0.511 57 E N 0.052 120.324 120.200 0.120 0.000 2.204 57 E HA -0.202 4.215 4.350 0.112 0.000 0.195 57 E C 0.843 177.485 176.600 0.071 0.000 0.990 57 E CA 1.303 57.751 56.400 0.081 0.000 0.821 57 E CB -0.037 29.706 29.700 0.072 0.000 0.750 57 E HN 0.542 nan 8.360 nan 0.000 0.477 58 D N -0.171 120.267 120.400 0.063 0.000 2.348 58 D HA -0.002 4.705 4.640 0.112 0.000 0.211 58 D C 0.293 176.637 176.300 0.074 0.000 0.998 58 D CA 0.139 54.172 54.000 0.055 0.000 0.873 58 D CB 0.475 41.295 40.800 0.033 0.000 0.925 58 D HN -0.024 nan 8.370 nan 0.000 0.524 59 V N 1.826 121.804 119.914 0.106 0.000 2.555 59 V HA 0.084 4.271 4.120 0.112 0.000 0.286 59 V C 1.601 177.771 176.094 0.126 0.000 1.044 59 V CA 0.467 62.857 62.300 0.149 0.000 1.026 59 V CB 1.464 33.431 31.823 0.240 0.000 0.981 59 V HN 0.199 nan 8.190 nan 0.000 0.480 60 T N -0.021 114.584 114.554 0.085 0.000 2.985 60 T HA 0.147 4.564 4.350 0.112 0.000 0.254 60 T C 0.508 175.212 174.700 0.006 0.000 1.021 60 T CA -0.228 61.902 62.100 0.051 0.000 0.957 60 T CB 0.006 68.891 68.868 0.028 0.000 1.047 60 T HN 0.689 nan 8.240 nan 0.000 0.511 61 N N 1.655 120.316 118.700 -0.066 0.000 2.457 61 N HA 0.373 5.180 4.740 0.112 0.000 0.290 61 N C -0.597 174.760 175.510 -0.255 0.000 1.232 61 N CA -0.475 52.462 53.050 -0.189 0.000 0.852 61 N CB 1.814 40.104 38.487 -0.328 0.000 1.313 61 N HN 0.250 nan 8.380 nan 0.000 0.522 62 T N -2.585 111.830 114.554 -0.232 0.000 2.897 62 T HA 0.653 5.070 4.350 0.112 0.000 0.278 62 T C -0.523 173.929 174.700 -0.413 0.000 0.981 62 T CA -0.501 61.516 62.100 -0.137 0.000 0.973 62 T CB 0.348 69.267 68.868 0.084 0.000 1.092 62 T HN 0.391 nan 8.240 nan 0.000 0.543 63 F N -0.022 119.923 119.950 -0.007 0.000 2.540 63 F HA 0.372 4.967 4.527 0.113 0.000 0.317 63 F C 0.839 176.566 175.800 -0.121 0.000 1.104 63 F CA -1.124 56.854 58.000 -0.037 0.000 0.913 63 F CB 1.996 40.961 39.000 -0.058 0.000 1.170 63 F HN 0.528 nan 8.300 nan 0.000 0.450 64 D N 1.167 121.646 120.400 0.132 0.000 2.312 64 D HA 0.027 4.734 4.640 0.112 0.000 0.211 64 D C 0.045 176.334 176.300 -0.017 0.000 0.964 64 D CA 1.190 55.230 54.000 0.066 0.000 0.877 64 D CB 0.442 41.331 40.800 0.150 0.000 0.924 64 D HN 0.039 nan 8.370 nan 0.000 0.515 65 V N 1.295 121.209 119.914 -0.001 0.000 2.668 65 V HA 0.339 4.526 4.120 0.112 0.000 0.304 65 V C -0.496 175.495 176.094 -0.171 0.000 1.071 65 V CA -0.704 61.514 62.300 -0.136 0.000 0.894 65 V CB 2.809 34.519 31.823 -0.188 0.000 1.008 65 V HN -0.141 nan 8.190 nan 0.000 0.425 66 I N 5.565 125.988 120.570 -0.246 0.000 2.418 66 I HA 0.526 4.763 4.170 0.112 0.000 0.287 66 I C -0.803 175.157 176.117 -0.262 0.000 1.008 66 I CA -0.455 60.690 61.300 -0.259 0.000 1.104 66 I CB 2.029 39.881 38.000 -0.246 0.000 1.264 66 I HN 0.445 nan 8.210 nan 0.000 0.438 67 I N 7.105 127.530 120.570 -0.241 0.000 2.330 67 I HA 0.384 4.621 4.170 0.112 0.000 0.289 67 I C -0.186 175.837 176.117 -0.157 0.000 1.001 67 I CA -0.367 60.815 61.300 -0.197 0.000 1.193 67 I CB 1.239 39.142 38.000 -0.162 0.000 1.345 67 I HN 0.363 nan 8.210 nan 0.000 0.461 68 I N 5.929 126.417 120.570 -0.137 0.000 2.315 68 I HA 0.364 4.601 4.170 0.112 0.000 0.291 68 I C 0.766 176.823 176.117 -0.100 0.000 1.006 68 I CA 0.073 61.307 61.300 -0.110 0.000 1.265 68 I CB 1.579 39.520 38.000 -0.099 0.000 1.387 68 I HN 0.723 nan 8.210 nan 0.000 0.475 69 A N 6.366 129.132 122.820 -0.090 0.000 2.609 69 A HA 0.363 4.750 4.320 0.112 0.000 0.286 69 A C 0.378 177.913 177.584 -0.082 0.000 1.138 69 A CA -0.265 51.723 52.037 -0.081 0.000 0.960 69 A CB -0.100 18.858 19.000 -0.070 0.000 1.208 69 A HN 0.524 nan 8.150 nan 0.000 0.541 70 V N -2.470 117.393 119.914 -0.085 0.000 3.441 70 V HA 0.308 4.495 4.120 0.112 0.000 0.300 70 V C 0.231 176.243 176.094 -0.136 0.000 1.091 70 V CA -1.048 61.195 62.300 -0.094 0.000 1.099 70 V CB 0.185 31.965 31.823 -0.073 0.000 1.138 70 V HN 0.285 nan 8.190 nan 0.000 0.471 71 K N 1.306 121.584 120.400 -0.203 0.000 2.414 71 K HA 0.093 4.480 4.320 0.112 0.000 0.272 71 K C 1.795 178.198 176.600 -0.330 0.000 0.993 71 K CA 0.801 56.892 56.287 -0.326 0.000 0.964 71 K CB 0.615 32.733 32.500 -0.638 0.000 0.925 71 K HN 1.076 nan 8.250 nan 0.000 0.487 72 T N -0.719 113.691 114.554 -0.239 0.000 2.649 72 T HA -0.265 4.152 4.350 0.112 0.000 0.268 72 T C 1.669 176.306 174.700 -0.105 0.000 1.036 72 T CA 2.004 64.017 62.100 -0.144 0.000 1.157 72 T CB -0.670 68.156 68.868 -0.070 0.000 0.861 72 T HN 0.768 nan 8.240 nan 0.000 0.445 73 H N 0.653 119.731 119.070 0.014 0.000 2.559 73 H HA 0.145 4.769 4.556 0.113 0.000 0.273 73 H C 1.614 176.961 175.328 0.033 0.000 1.000 73 H CA 0.885 56.951 56.048 0.030 0.000 1.195 73 H CB -0.307 29.482 29.762 0.046 0.000 1.368 73 H HN 0.502 nan 8.280 nan 0.000 0.592 74 Q N 0.336 120.064 119.800 -0.120 0.000 2.319 74 Q HA 0.092 4.499 4.340 0.112 0.000 0.202 74 Q C 2.010 178.013 176.000 0.005 0.000 0.896 74 Q CA -0.170 55.628 55.803 -0.009 0.000 0.942 74 Q CB 0.433 29.130 28.738 -0.068 0.000 1.083 74 Q HN 0.243 nan 8.270 nan 0.000 0.510 75 L N 1.252 122.465 121.223 -0.017 0.000 1.989 75 L HA -0.230 4.177 4.340 0.112 0.000 0.211 75 L C 1.333 178.230 176.870 0.044 0.000 1.071 75 L CA 2.078 56.915 54.840 -0.005 0.000 0.749 75 L CB -0.385 41.651 42.059 -0.039 0.000 0.890 75 L HN 0.106 nan 8.230 nan 0.000 0.431 76 D N -0.028 120.417 120.400 0.075 0.000 2.133 76 D HA -0.221 4.486 4.640 0.112 0.000 0.195 76 D C 2.178 178.519 176.300 0.067 0.000 0.997 76 D CA 1.668 55.731 54.000 0.104 0.000 0.840 76 D CB -0.310 40.571 40.800 0.135 0.000 0.947 76 D HN 0.553 nan 8.370 nan 0.000 0.452 77 A N 0.197 123.057 122.820 0.067 0.000 1.972 77 A HA -0.117 4.270 4.320 0.112 0.000 0.219 77 A C 2.471 180.103 177.584 0.080 0.000 1.169 77 A CA 1.042 53.116 52.037 0.062 0.000 0.635 77 A CB -0.454 18.595 19.000 0.083 0.000 0.810 77 A HN 0.173 nan 8.150 nan 0.000 0.446 78 V N -0.118 119.852 119.914 0.094 0.000 2.453 78 V HA -0.207 3.980 4.120 0.112 0.000 0.247 78 V C 2.348 178.497 176.094 0.091 0.000 1.048 78 V CA 1.655 64.032 62.300 0.128 0.000 1.049 78 V CB -0.631 31.252 31.823 0.100 0.000 0.672 78 V HN 0.568 nan 8.190 nan 0.000 0.457 79 I N 0.410 121.016 120.570 0.060 0.000 2.145 79 I HA -0.223 4.014 4.170 0.112 0.000 0.244 79 I C -0.142 176.003 176.117 0.047 0.000 1.075 79 I CA 1.970 63.312 61.300 0.070 0.000 1.332 79 I CB -1.373 36.678 38.000 0.086 0.000 1.033 79 I HN 0.371 nan 8.210 nan 0.000 0.410 80 P HA -0.167 nan 4.420 nan 0.000 0.219 80 P C 1.316 178.542 177.300 -0.124 0.000 1.146 80 P CA 1.479 64.510 63.100 -0.116 0.000 0.808 80 P CB -0.255 31.293 31.700 -0.252 0.000 0.779 81 H N -1.037 117.983 119.070 -0.084 0.000 2.495 81 H HA 0.070 4.693 4.556 0.112 0.000 0.287 81 H C 1.914 177.313 175.328 0.118 0.000 1.033 81 H CA 0.782 56.772 56.048 -0.097 0.000 1.307 81 H CB -0.568 28.892 29.762 -0.502 0.000 1.401 81 H HN 0.197 nan 8.280 nan 0.000 0.555 82 L N 0.381 121.729 121.223 0.208 0.000 2.261 82 L HA -0.146 4.261 4.340 0.112 0.000 0.216 82 L C 2.398 179.448 176.870 0.299 0.000 1.114 82 L CA 0.955 55.903 54.840 0.181 0.000 0.777 82 L CB -0.572 41.559 42.059 0.121 0.000 0.910 82 L HN 0.175 nan 8.230 nan 0.000 0.440 83 T N -1.213 113.529 114.554 0.313 0.000 2.803 83 T HA -0.211 4.206 4.350 0.112 0.000 0.269 83 T C 1.354 176.052 174.700 -0.002 0.000 1.052 83 T CA 1.592 63.788 62.100 0.159 0.000 1.136 83 T CB -0.248 68.640 68.868 0.033 0.000 0.864 83 T HN 0.389 nan 8.240 nan 0.000 0.467 84 Y N -0.585 119.793 120.300 0.130 0.000 2.449 84 Y HA 0.418 5.034 4.550 0.111 0.000 0.254 84 Y C 1.748 177.738 175.900 0.149 0.000 1.140 84 Y CA -0.119 58.056 58.100 0.125 0.000 1.272 84 Y CB 0.213 38.745 38.460 0.119 0.000 1.114 84 Y HN 0.104 nan 8.280 nan 0.000 0.525 85 L N -1.186 120.213 121.223 0.293 0.000 2.500 85 L HA 0.395 4.803 4.340 0.112 0.000 0.219 85 L C 1.008 177.992 176.870 0.189 0.000 1.057 85 L CA -0.096 54.915 54.840 0.285 0.000 0.854 85 L CB 0.238 42.456 42.059 0.266 0.000 1.078 85 L HN 0.005 nan 8.230 nan 0.000 0.480 86 A N -0.755 122.105 122.820 0.066 0.000 2.294 86 A HA 0.589 4.976 4.320 0.112 0.000 0.330 86 A C -0.772 176.852 177.584 0.067 0.000 1.133 86 A CA -0.386 51.586 52.037 -0.109 0.000 0.836 86 A CB 0.347 19.011 19.000 -0.559 0.000 1.190 86 A HN 0.405 nan 8.150 nan 0.000 0.492 87 H N -2.244 116.890 119.070 0.106 0.000 2.915 87 H HA 0.786 5.409 4.556 0.112 0.000 0.298 87 H C 1.116 176.600 175.328 0.259 0.000 1.516 87 H CA 0.255 56.398 56.048 0.159 0.000 1.480 87 H CB 0.048 29.854 29.762 0.074 0.000 1.847 87 H HN 0.509 nan 8.280 nan 0.000 0.806 88 E N -0.163 120.324 120.200 0.478 0.000 2.106 88 E HA -0.142 4.275 4.350 0.112 0.000 0.192 88 E C 0.877 177.673 176.600 0.328 0.000 0.984 88 E CA 1.625 58.230 56.400 0.342 0.000 0.806 88 E CB -0.737 29.072 29.700 0.182 0.000 0.750 88 E HN 0.703 nan 8.360 nan 0.000 0.458 89 D N -0.086 120.551 120.400 0.394 0.000 2.342 89 D HA 0.088 4.795 4.640 0.112 0.000 0.221 89 D C -0.207 176.148 176.300 0.091 0.000 1.101 89 D CA 0.170 54.317 54.000 0.245 0.000 0.837 89 D CB 0.207 41.167 40.800 0.266 0.000 0.938 89 D HN 0.226 nan 8.370 nan 0.000 0.508 90 T N 1.413 115.890 114.554 -0.128 0.000 2.817 90 T HA 0.060 4.477 4.350 0.112 0.000 0.295 90 T C 0.298 174.892 174.700 -0.177 0.000 0.958 90 T CA -0.349 61.565 62.100 -0.309 0.000 1.157 90 T CB 0.545 69.108 68.868 -0.508 0.000 0.898 90 T HN 0.009 nan 8.240 nan 0.000 0.536 91 L N 6.653 127.791 121.223 -0.142 0.000 2.369 91 L HA 0.402 4.809 4.340 0.112 0.000 0.279 91 L C -0.547 176.198 176.870 -0.209 0.000 1.108 91 L CA 0.323 55.081 54.840 -0.137 0.000 0.852 91 L CB -0.102 41.884 42.059 -0.122 0.000 1.169 91 L HN 0.564 nan 8.230 nan 0.000 0.452 92 I N 7.065 127.523 120.570 -0.188 0.000 2.328 92 I HA 0.330 4.567 4.170 0.112 0.000 0.287 92 I C -0.368 175.646 176.117 -0.172 0.000 1.012 92 I CA -0.290 60.886 61.300 -0.208 0.000 1.195 92 I CB 0.919 38.791 38.000 -0.214 0.000 1.350 92 I HN 0.522 nan 8.210 nan 0.000 0.464 93 I N 6.810 127.258 120.570 -0.203 0.000 2.377 93 I HA 0.257 4.494 4.170 0.112 0.000 0.293 93 I C -0.602 175.426 176.117 -0.149 0.000 0.987 93 I CA -0.826 60.370 61.300 -0.174 0.000 1.185 93 I CB 1.772 39.640 38.000 -0.220 0.000 1.341 93 I HN 0.323 nan 8.210 nan 0.000 0.455 94 L N 6.420 127.565 121.223 -0.130 0.000 2.315 94 L HA 0.347 4.754 4.340 0.112 0.000 0.278 94 L C 0.670 177.471 176.870 -0.114 0.000 1.088 94 L CA 0.044 54.804 54.840 -0.132 0.000 0.899 94 L CB 0.888 42.848 42.059 -0.164 0.000 1.277 94 L HN 0.672 nan 8.230 nan 0.000 0.431 95 A N 4.718 127.479 122.820 -0.099 0.000 3.037 95 A HA 0.455 4.842 4.320 0.112 0.000 0.272 95 A C 0.264 177.796 177.584 -0.087 0.000 1.723 95 A CA -0.124 51.868 52.037 -0.075 0.000 1.413 95 A CB -0.493 18.478 19.000 -0.049 0.000 1.112 95 A HN 0.696 nan 8.150 nan 0.000 0.606 96 Q N 0.638 120.374 119.800 -0.107 0.000 2.421 96 Q HA 0.275 4.682 4.340 0.112 0.000 0.280 96 Q C -0.813 175.112 176.000 -0.125 0.000 1.085 96 Q CA -1.190 54.543 55.803 -0.117 0.000 0.807 96 Q CB 1.602 30.258 28.738 -0.137 0.000 1.405 96 Q HN 0.645 nan 8.270 nan 0.000 0.419 97 N N 0.344 118.979 118.700 -0.109 0.000 2.415 97 N HA 0.250 5.057 4.740 0.112 0.000 0.248 97 N C 0.604 176.034 175.510 -0.133 0.000 1.271 97 N CA 1.339 54.325 53.050 -0.107 0.000 0.913 97 N CB 0.567 39.014 38.487 -0.065 0.000 1.129 97 N HN 0.856 nan 8.380 nan 0.000 0.444 98 G N 0.395 109.110 108.800 -0.142 0.000 2.552 98 G HA2 -0.310 3.717 3.960 0.112 0.000 0.265 98 G HA3 -0.310 3.717 3.960 0.112 0.000 0.265 98 G C -1.062 173.671 174.900 -0.278 0.000 1.234 98 G CA 0.204 45.186 45.100 -0.197 0.000 0.944 98 G HN 0.643 nan 8.290 nan 0.000 0.568 99 Y N 1.679 121.628 120.300 -0.585 0.000 2.349 99 Y HA 0.570 5.186 4.550 0.110 0.000 0.324 99 Y C 0.808 176.430 175.900 -0.462 0.000 1.005 99 Y CA 0.286 57.988 58.100 -0.663 0.000 1.240 99 Y CB 0.708 38.442 38.460 -1.211 0.000 1.117 99 Y HN 1.012 nan 8.280 nan 0.000 0.463 100 G N 2.815 111.242 108.800 -0.623 0.000 2.563 100 G HA2 0.166 4.193 3.960 0.112 0.000 0.283 100 G HA3 0.166 4.193 3.960 0.112 0.000 0.283 100 G C -0.677 174.012 174.900 -0.352 0.000 1.309 100 G CA -0.842 44.035 45.100 -0.371 0.000 1.022 100 G HN 0.706 nan 8.290 nan 0.000 0.501 101 Q N 0.663 120.304 119.800 -0.264 0.000 3.159 101 Q HA 0.154 4.561 4.340 0.112 0.000 0.280 101 Q C 1.604 177.450 176.000 -0.256 0.000 1.403 101 Q CA -0.336 55.270 55.803 -0.328 0.000 0.957 101 Q CB 0.033 28.367 28.738 -0.674 0.000 1.729 101 Q HN 0.382 nan 8.270 nan 0.000 0.551 102 L N 0.114 121.214 121.223 -0.206 0.000 2.079 102 L HA -0.245 4.163 4.340 0.112 0.000 0.210 102 L C 1.713 178.601 176.870 0.029 0.000 1.081 102 L CA 1.506 56.280 54.840 -0.111 0.000 0.752 102 L CB -0.745 41.237 42.059 -0.128 0.000 0.896 102 L HN 0.559 nan 8.230 nan 0.000 0.433 103 E N -0.304 119.942 120.200 0.077 0.000 2.233 103 E HA -0.304 4.113 4.350 0.112 0.000 0.210 103 E C 1.832 178.572 176.600 0.234 0.000 1.046 103 E CA 1.891 58.389 56.400 0.163 0.000 0.844 103 E CB -0.515 29.310 29.700 0.209 0.000 0.741 103 E HN 0.669 nan 8.360 nan 0.000 0.465 104 H N -0.373 118.719 119.070 0.037 0.000 2.547 104 H HA 0.131 4.754 4.556 0.113 0.000 0.272 104 H C 0.332 175.685 175.328 0.042 0.000 0.989 104 H CA -0.311 55.757 56.048 0.033 0.000 1.214 104 H CB 0.181 29.960 29.762 0.028 0.000 1.389 104 H HN 0.098 nan 8.280 nan 0.000 0.577 105 I N 3.769 124.446 120.570 0.177 0.000 2.301 105 I HA 0.087 4.324 4.170 0.112 0.000 0.292 105 I C -1.838 174.384 176.117 0.175 0.000 1.046 105 I CA -1.879 59.526 61.300 0.175 0.000 1.282 105 I CB 1.371 39.456 38.000 0.142 0.000 1.409 105 I HN -0.082 nan 8.210 nan 0.000 0.484 106 P HA 0.240 nan 4.420 nan 0.000 0.220 106 P C -0.871 176.240 177.300 -0.314 0.000 1.778 106 P CA 0.167 63.219 63.100 -0.080 0.000 0.912 106 P CB -0.474 31.117 31.700 -0.180 0.000 1.861 107 F N -0.502 119.453 119.950 0.008 0.000 2.588 107 F HA 0.353 4.948 4.527 0.113 0.000 0.310 107 F C 1.760 177.565 175.800 0.008 0.000 1.082 107 F CA -0.962 57.041 58.000 0.004 0.000 0.929 107 F CB 1.936 40.931 39.000 -0.009 0.000 1.254 107 F HN -0.308 nan 8.300 nan 0.000 0.455 108 K N 0.635 121.144 120.400 0.182 0.000 2.032 108 K HA -0.163 4.224 4.320 0.112 0.000 0.218 108 K C -0.050 176.616 176.600 0.110 0.000 1.054 108 K CA 1.527 57.886 56.287 0.119 0.000 0.941 108 K CB -0.089 32.476 32.500 0.109 0.000 0.720 108 K HN 0.470 nan 8.250 nan 0.000 0.449 109 N N 1.001 119.770 118.700 0.115 0.000 2.955 109 N HA 0.147 4.954 4.740 0.112 0.000 0.242 109 N C -1.207 174.317 175.510 0.023 0.000 1.123 109 N CA -0.061 53.024 53.050 0.058 0.000 0.949 109 N CB 1.515 40.025 38.487 0.039 0.000 1.214 109 N HN -0.152 nan 8.380 nan 0.000 0.504 110 V N 0.872 120.805 119.914 0.031 0.000 2.555 110 V HA 0.494 4.681 4.120 0.112 0.000 0.302 110 V C -0.147 175.942 176.094 -0.008 0.000 1.038 110 V CA -0.590 61.710 62.300 0.000 0.000 0.887 110 V CB 2.045 33.883 31.823 0.024 0.000 0.991 110 V HN 0.511 nan 8.190 nan 0.000 0.434 111 C N 3.551 122.826 119.300 -0.043 0.000 2.505 111 C HA 0.421 4.948 4.460 0.112 0.000 0.342 111 C C -0.139 174.811 174.990 -0.067 0.000 1.121 111 C CA -0.826 58.173 59.018 -0.032 0.000 1.306 111 C CB 1.315 29.039 27.740 -0.027 0.000 1.897 111 C HN 0.914 nan 8.230 nan 0.000 0.446 112 Q N 2.622 122.382 119.800 -0.067 0.000 2.286 112 Q HA 0.555 4.962 4.340 0.112 0.000 0.265 112 Q C 0.110 176.085 176.000 -0.041 0.000 1.080 112 Q CA 0.352 56.090 55.803 -0.107 0.000 0.906 112 Q CB 0.692 29.333 28.738 -0.161 0.000 1.227 112 Q HN 0.862 nan 8.270 nan 0.000 0.409 113 A N 3.539 126.326 122.820 -0.055 0.000 2.271 113 A HA 0.629 5.016 4.320 0.112 0.000 0.288 113 A C -0.797 176.766 177.584 -0.035 0.000 1.094 113 A CA -0.654 51.371 52.037 -0.019 0.000 0.828 113 A CB 0.962 19.955 19.000 -0.013 0.000 1.091 113 A HN 0.590 nan 8.150 nan 0.000 0.493 114 V N 1.372 121.279 119.914 -0.011 0.000 2.398 114 V HA 0.361 4.548 4.120 0.112 0.000 0.286 114 V C -0.272 175.740 176.094 -0.137 0.000 1.026 114 V CA -0.496 61.755 62.300 -0.081 0.000 0.868 114 V CB 1.249 33.059 31.823 -0.022 0.000 0.982 114 V HN 0.564 nan 8.190 nan 0.000 0.443 115 V N 5.807 125.576 119.914 -0.242 0.000 2.370 115 V HA 0.381 4.568 4.120 0.112 0.000 0.279 115 V C -0.931 174.959 176.094 -0.341 0.000 1.029 115 V CA -0.448 61.746 62.300 -0.175 0.000 0.870 115 V CB 0.954 32.717 31.823 -0.100 0.000 0.984 115 V HN 0.784 nan 8.190 nan 0.000 0.451 116 Y N 5.813 126.162 120.300 0.082 0.000 2.863 116 Y HA 0.666 5.295 4.550 0.131 0.000 0.348 116 Y C -0.047 175.895 175.900 0.071 0.000 1.028 116 Y CA -0.586 57.564 58.100 0.082 0.000 1.213 116 Y CB 0.847 39.365 38.460 0.097 0.000 1.120 116 Y HN 0.445 nan 8.280 nan 0.000 0.598 117 I N 2.308 122.969 120.570 0.152 0.000 2.611 117 I HA 0.285 4.522 4.170 0.112 0.000 0.287 117 I C -0.796 175.351 176.117 0.049 0.000 1.184 117 I CA -0.648 60.712 61.300 0.100 0.000 1.054 117 I CB 1.970 40.034 38.000 0.106 0.000 1.257 117 I HN 0.343 nan 8.210 nan 0.000 0.435 118 S N 3.840 119.530 115.700 -0.016 0.000 2.537 118 S HA 1.012 5.549 4.470 0.112 0.000 0.301 118 S C -0.216 174.234 174.600 -0.251 0.000 1.092 118 S CA -0.584 57.602 58.200 -0.023 0.000 1.048 118 S CB 2.546 65.809 63.200 0.106 0.000 1.053 118 S HN 1.004 nan 8.310 nan 0.000 0.501 119 G N 0.705 109.273 108.800 -0.386 0.000 2.342 119 G HA2 0.528 4.555 3.960 0.112 0.000 0.297 119 G HA3 0.528 4.555 3.960 0.112 0.000 0.297 119 G C -2.205 172.289 174.900 -0.676 0.000 1.313 119 G CA -0.720 43.774 45.100 -1.010 0.000 0.830 119 G HN 1.059 nan 8.290 nan 0.000 0.506 120 Q N -0.665 118.740 119.800 -0.658 0.000 2.416 120 Q HA 0.706 5.113 4.340 0.112 0.000 0.281 120 Q C -1.555 174.329 176.000 -0.194 0.000 1.067 120 Q CA -1.056 54.572 55.803 -0.291 0.000 0.809 120 Q CB 2.837 31.463 28.738 -0.186 0.000 1.418 120 Q HN 0.514 nan 8.270 nan 0.000 0.411 121 K N 1.776 122.107 120.400 -0.116 0.000 2.292 121 K HA 0.462 4.849 4.320 0.112 0.000 0.257 121 K C -1.603 174.952 176.600 -0.075 0.000 0.940 121 K CA -0.671 55.572 56.287 -0.074 0.000 0.811 121 K CB 1.517 33.988 32.500 -0.047 0.000 1.120 121 K HN 0.561 nan 8.250 nan 0.000 0.428 122 K N 2.408 122.771 120.400 -0.061 0.000 2.613 122 K HA 0.352 4.739 4.320 0.112 0.000 0.248 122 K C -0.131 176.443 176.600 -0.045 0.000 0.959 122 K CA 0.437 56.684 56.287 -0.068 0.000 0.855 122 K CB 1.420 33.879 32.500 -0.068 0.000 1.143 122 K HN 0.878 nan 8.250 nan 0.000 0.437 123 G N 2.986 111.758 108.800 -0.047 0.000 2.611 123 G HA2 -0.320 3.708 3.960 0.112 0.000 0.301 123 G HA3 -0.320 3.708 3.960 0.112 0.000 0.301 123 G C 0.009 174.896 174.900 -0.021 0.000 1.233 123 G CA 0.435 45.517 45.100 -0.031 0.000 0.993 123 G HN 0.625 nan 8.290 nan 0.000 0.553 124 D N 0.639 121.031 120.400 -0.014 0.000 2.370 124 D HA 0.354 5.061 4.640 0.112 0.000 0.230 124 D C 0.442 176.738 176.300 -0.007 0.000 1.143 124 D CA 0.333 54.326 54.000 -0.011 0.000 0.834 124 D CB 0.446 41.239 40.800 -0.011 0.000 0.944 124 D HN 0.328 nan 8.370 nan 0.000 0.504 125 V N 1.309 121.224 119.914 0.001 0.000 2.357 125 V HA 0.268 4.455 4.120 0.112 0.000 0.284 125 V C 0.256 176.362 176.094 0.019 0.000 1.018 125 V CA -0.767 61.547 62.300 0.024 0.000 0.841 125 V CB 2.176 34.040 31.823 0.069 0.000 0.991 125 V HN -0.226 nan 8.190 nan 0.000 0.437 126 V N 4.249 124.180 119.914 0.028 0.000 2.435 126 V HA 0.518 4.705 4.120 0.112 0.000 0.290 126 V C 0.244 176.313 176.094 -0.041 0.000 1.030 126 V CA -0.182 62.129 62.300 0.018 0.000 0.881 126 V CB 2.116 34.014 31.823 0.124 0.000 0.983 126 V HN 0.943 nan 8.190 nan 0.000 0.445 127 T N 4.370 118.839 114.554 -0.142 0.000 2.815 127 T HA 0.326 4.743 4.350 0.112 0.000 0.289 127 T C -0.423 174.012 174.700 -0.442 0.000 1.000 127 T CA -0.294 61.670 62.100 -0.226 0.000 0.958 127 T CB 0.375 69.136 68.868 -0.178 0.000 0.944 127 T HN 0.749 nan 8.240 nan 0.000 0.442 128 H N 3.515 122.320 119.070 -0.442 0.000 2.652 128 H HA 0.236 4.845 4.556 0.089 0.000 0.349 128 H C -0.402 174.783 175.328 -0.238 0.000 1.099 128 H CA -0.119 55.718 56.048 -0.352 0.000 1.417 128 H CB 0.525 30.207 29.762 -0.133 0.000 1.457 128 H HN 0.459 nan 8.280 nan 0.000 0.568 129 F N 2.756 122.282 119.950 -0.706 0.000 2.389 129 F HA 0.335 4.921 4.527 0.099 0.000 0.275 129 F C 0.818 176.220 175.800 -0.663 0.000 1.009 129 F CA 0.264 57.952 58.000 -0.520 0.000 1.187 129 F CB 0.024 38.840 39.000 -0.306 0.000 1.139 129 F HN 0.407 nan 8.300 nan 0.000 0.613 130 R N 0.198 120.371 120.500 -0.545 0.000 2.680 130 R HA 0.362 4.770 4.340 0.112 0.000 0.269 130 R C -1.837 174.332 176.300 -0.218 0.000 1.026 130 R CA -0.957 54.983 56.100 -0.266 0.000 0.889 130 R CB 2.433 32.706 30.300 -0.044 0.000 1.241 130 R HN 0.071 nan 8.270 nan 0.000 0.463 131 D N 0.235 120.570 120.400 -0.109 0.000 10.699 131 D HA -0.165 4.542 4.640 0.112 0.000 0.332 131 D C -1.026 175.150 176.300 -0.206 0.000 3.140 131 D CA 0.737 54.715 54.000 -0.036 0.000 2.729 131 D CB -0.230 40.620 40.800 0.084 0.000 1.225 131 D HN 0.679 nan 8.370 nan 0.000 0.945 132 Y N -0.212 120.221 120.300 0.222 0.000 2.685 132 Y HA 0.181 4.764 4.550 0.056 0.000 0.257 132 Y C 0.738 176.723 175.900 0.143 0.000 1.053 132 Y CA -0.467 57.730 58.100 0.162 0.000 1.106 132 Y CB 0.761 39.279 38.460 0.096 0.000 1.193 132 Y HN 0.259 nan 8.280 nan 0.000 0.602 133 Q N 1.635 121.596 119.800 0.268 0.000 2.282 133 Q HA 0.693 5.100 4.340 0.112 0.000 0.260 133 Q C -1.534 174.601 176.000 0.225 0.000 0.964 133 Q CA -0.603 55.349 55.803 0.248 0.000 0.880 133 Q CB 1.300 30.193 28.738 0.257 0.000 1.286 133 Q HN 0.425 nan 8.270 nan 0.000 0.445 134 L N 4.020 125.358 121.223 0.191 0.000 2.381 134 L HA 0.607 5.014 4.340 0.112 0.000 0.274 134 L C -0.665 176.300 176.870 0.159 0.000 0.988 134 L CA -0.739 54.194 54.840 0.156 0.000 0.824 134 L CB 2.069 44.217 42.059 0.148 0.000 1.263 134 L HN 0.611 nan 8.230 nan 0.000 0.410 135 R N 4.730 125.319 120.500 0.148 0.000 2.343 135 R HA 0.771 5.178 4.340 0.112 0.000 0.320 135 R C -0.997 175.369 176.300 0.109 0.000 0.956 135 R CA -0.514 55.673 56.100 0.145 0.000 0.836 135 R CB 1.905 32.317 30.300 0.187 0.000 1.151 135 R HN 0.512 nan 8.270 nan 0.000 0.450 136 I N 0.988 121.621 120.570 0.105 0.000 2.865 136 I HA 0.217 4.454 4.170 0.112 0.000 0.302 136 I C -0.301 175.867 176.117 0.086 0.000 1.140 136 I CA -1.506 59.845 61.300 0.086 0.000 1.021 136 I CB 2.113 40.166 38.000 0.088 0.000 1.233 136 I HN 0.356 nan 8.210 nan 0.000 0.427 137 Q N 2.820 122.666 119.800 0.077 0.000 2.269 137 Q HA -0.048 4.359 4.340 0.112 0.000 0.300 137 Q C -0.596 175.446 176.000 0.071 0.000 1.070 137 Q CA 0.566 56.413 55.803 0.074 0.000 0.957 137 Q CB 0.205 28.985 28.738 0.071 0.000 1.131 137 Q HN 0.421 nan 8.270 nan 0.000 0.377 138 D N 2.874 123.314 120.400 0.067 0.000 2.417 138 D HA 0.188 4.895 4.640 0.112 0.000 0.250 138 D C -0.833 175.501 176.300 0.057 0.000 1.166 138 D CA 0.423 54.460 54.000 0.062 0.000 0.881 138 D CB 0.179 41.012 40.800 0.055 0.000 1.164 138 D HN 0.721 nan 8.370 nan 0.000 0.467 139 N N 0.927 119.662 118.700 0.059 0.000 3.348 139 N HA 0.323 5.130 4.740 0.112 0.000 0.233 139 N C -0.012 175.532 175.510 0.057 0.000 1.440 139 N CA -0.310 52.772 53.050 0.053 0.000 0.887 139 N CB 0.443 38.961 38.487 0.052 0.000 1.410 139 N HN 0.099 nan 8.380 nan 0.000 0.502 140 A N 0.102 122.953 122.820 0.052 0.000 1.940 140 A HA -0.027 4.360 4.320 0.112 0.000 0.219 140 A C 1.742 179.365 177.584 0.065 0.000 1.176 140 A CA 1.399 53.468 52.037 0.053 0.000 0.631 140 A CB -1.017 18.011 19.000 0.046 0.000 0.814 140 A HN 0.590 nan 8.150 nan 0.000 0.446 141 L N -0.272 120.990 121.223 0.065 0.000 2.027 141 L HA -0.164 4.243 4.340 0.112 0.000 0.206 141 L C 3.025 179.959 176.870 0.106 0.000 1.074 141 L CA 1.882 56.766 54.840 0.074 0.000 0.745 141 L CB -0.934 41.156 42.059 0.051 0.000 0.898 141 L HN 0.643 nan 8.230 nan 0.000 0.433 142 T N -2.851 111.764 114.554 0.101 0.000 2.867 142 T HA -0.212 4.205 4.350 0.112 0.000 0.268 142 T C 1.961 176.762 174.700 0.169 0.000 1.057 142 T CA 0.849 63.040 62.100 0.151 0.000 1.136 142 T CB -0.247 68.690 68.868 0.115 0.000 0.874 142 T HN 0.161 nan 8.240 nan 0.000 0.466 143 R N 0.839 121.406 120.500 0.112 0.000 2.092 143 R HA 0.006 4.413 4.340 0.112 0.000 0.231 143 R C 2.772 179.119 176.300 0.079 0.000 1.119 143 R CA 1.297 57.447 56.100 0.083 0.000 0.970 143 R CB -0.301 30.035 30.300 0.060 0.000 0.864 143 R HN 0.589 nan 8.270 nan 0.000 0.440 144 Q N -0.733 119.126 119.800 0.099 0.000 2.079 144 Q HA -0.205 4.202 4.340 0.112 0.000 0.200 144 Q C 1.734 177.809 176.000 0.125 0.000 0.974 144 Q CA 1.639 57.499 55.803 0.095 0.000 0.840 144 Q CB -0.149 28.649 28.738 0.099 0.000 0.898 144 Q HN 0.361 nan 8.270 nan 0.000 0.430 145 F N 1.250 121.212 119.950 0.020 0.000 2.102 145 F HA -0.150 4.443 4.527 0.110 0.000 0.298 145 F C 2.420 178.228 175.800 0.014 0.000 1.105 145 F CA 1.856 59.866 58.000 0.016 0.000 1.239 145 F CB -0.314 38.694 39.000 0.013 0.000 0.991 145 F HN -0.010 nan 8.300 nan 0.000 0.474 146 R N 0.400 120.848 120.500 -0.087 0.000 2.103 146 R HA -0.203 4.204 4.340 0.112 0.000 0.242 146 R C 1.876 178.072 176.300 -0.173 0.000 1.142 146 R CA 2.283 58.283 56.100 -0.167 0.000 0.960 146 R CB -0.600 29.686 30.300 -0.024 0.000 0.858 146 R HN 0.292 nan 8.270 nan 0.000 0.439 147 D N 0.500 120.842 120.400 -0.098 0.000 2.117 147 D HA -0.165 4.542 4.640 0.112 0.000 0.198 147 D C 1.914 178.152 176.300 -0.105 0.000 0.982 147 D CA 0.871 54.825 54.000 -0.076 0.000 0.828 147 D CB -0.273 40.510 40.800 -0.029 0.000 0.967 147 D HN 0.209 nan 8.370 nan 0.000 0.464 148 L N 1.150 122.299 121.223 -0.124 0.000 2.081 148 L HA -0.162 4.245 4.340 0.112 0.000 0.212 148 L C 2.143 178.899 176.870 -0.189 0.000 1.080 148 L CA 1.285 56.052 54.840 -0.123 0.000 0.754 148 L CB -0.172 41.838 42.059 -0.081 0.000 0.893 148 L HN 0.046 nan 8.230 nan 0.000 0.433 149 V N -2.184 117.537 119.914 -0.322 0.000 3.649 149 V HA -0.051 4.136 4.120 0.112 0.000 0.275 149 V C 2.074 178.054 176.094 -0.190 0.000 1.281 149 V CA 0.760 62.879 62.300 -0.301 0.000 1.143 149 V CB -0.969 30.567 31.823 -0.479 0.000 0.892 149 V HN 0.779 nan 8.190 nan 0.000 0.441 150 Q N 0.377 120.088 119.800 -0.148 0.000 2.308 150 Q HA -0.256 4.151 4.340 0.112 0.000 0.209 150 Q C 1.212 177.160 176.000 -0.087 0.000 0.985 150 Q CA 2.308 58.051 55.803 -0.101 0.000 0.881 150 Q CB -0.518 28.176 28.738 -0.074 0.000 0.917 150 Q HN 0.554 nan 8.270 nan 0.000 0.443 151 D N 1.056 121.401 120.400 -0.092 0.000 2.347 151 D HA -0.002 4.705 4.640 0.112 0.000 0.213 151 D C 0.619 176.857 176.300 -0.104 0.000 0.985 151 D CA 0.822 54.771 54.000 -0.085 0.000 0.879 151 D CB 0.210 40.965 40.800 -0.076 0.000 0.919 151 D HN 0.422 nan 8.370 nan 0.000 0.526 152 S N 0.078 115.704 115.700 -0.123 0.000 2.681 152 S HA 0.131 4.668 4.470 0.112 0.000 0.270 152 S C 0.920 175.433 174.600 -0.144 0.000 1.209 152 S CA -0.655 57.458 58.200 -0.145 0.000 0.988 152 S CB 1.224 64.333 63.200 -0.150 0.000 1.006 152 S HN 0.183 nan 8.310 nan 0.000 0.558 153 Q N -0.101 119.581 119.800 -0.197 0.000 2.246 153 Q HA 0.274 4.681 4.340 0.112 0.000 0.202 153 Q C -0.247 175.670 176.000 -0.138 0.000 0.883 153 Q CA -0.417 55.264 55.803 -0.204 0.000 0.952 153 Q CB -0.177 28.366 28.738 -0.325 0.000 1.078 153 Q HN 0.567 nan 8.270 nan 0.000 0.493 154 I N 2.895 123.411 120.570 -0.089 0.000 2.517 154 I HA 0.038 4.275 4.170 0.112 0.000 0.285 154 I C -0.205 175.933 176.117 0.033 0.000 1.106 154 I CA 0.109 61.427 61.300 0.029 0.000 1.402 154 I CB 0.340 38.356 38.000 0.028 0.000 1.399 154 I HN 0.189 nan 8.210 nan 0.000 0.535 155 D N 7.844 128.307 120.400 0.105 0.000 2.443 155 D HA 0.253 4.960 4.640 0.112 0.000 0.221 155 D C -0.346 176.013 176.300 0.099 0.000 1.097 155 D CA -0.451 53.601 54.000 0.087 0.000 0.865 155 D CB 0.532 41.401 40.800 0.115 0.000 1.034 155 D HN 0.116 nan 8.370 nan 0.000 0.511 156 I N 4.823 125.431 120.570 0.063 0.000 2.301 156 I HA 0.168 4.405 4.170 0.112 0.000 0.292 156 I C -0.101 176.067 176.117 0.084 0.000 1.046 156 I CA -0.707 60.648 61.300 0.091 0.000 1.282 156 I CB 0.919 38.959 38.000 0.067 0.000 1.409 156 I HN 0.173 nan 8.210 nan 0.000 0.484 157 V N 7.868 127.844 119.914 0.105 0.000 2.328 157 V HA 0.354 4.541 4.120 0.112 0.000 0.278 157 V C 0.332 176.482 176.094 0.093 0.000 1.021 157 V CA -0.655 61.700 62.300 0.091 0.000 0.838 157 V CB 1.519 33.401 31.823 0.099 0.000 0.999 157 V HN 0.419 nan 8.190 nan 0.000 0.447 158 L N 4.207 125.477 121.223 0.078 0.000 2.290 158 L HA 0.549 4.956 4.340 0.112 0.000 0.284 158 L C 0.092 177.004 176.870 0.071 0.000 1.078 158 L CA -0.222 54.664 54.840 0.078 0.000 0.815 158 L CB 1.081 43.182 42.059 0.070 0.000 1.162 158 L HN 0.566 nan 8.230 nan 0.000 0.435 159 E N 1.259 121.505 120.200 0.076 0.000 2.179 159 E HA 0.434 4.851 4.350 0.112 0.000 0.275 159 E C 0.469 177.108 176.600 0.065 0.000 0.945 159 E CA -0.097 56.347 56.400 0.074 0.000 0.792 159 E CB 2.024 31.778 29.700 0.090 0.000 1.125 159 E HN 0.587 nan 8.360 nan 0.000 0.397 160 A N 4.456 127.309 122.820 0.055 0.000 1.908 160 A HA -0.129 4.258 4.320 0.112 0.000 0.218 160 A C 0.888 178.504 177.584 0.052 0.000 1.181 160 A CA 1.287 53.353 52.037 0.048 0.000 0.627 160 A CB -0.156 18.867 19.000 0.038 0.000 0.818 160 A HN 0.531 nan 8.150 nan 0.000 0.445 161 N N -0.843 117.892 118.700 0.058 0.000 2.540 161 N HA 0.288 5.095 4.740 0.112 0.000 0.275 161 N C -0.184 175.379 175.510 0.088 0.000 1.053 161 N CA -0.481 52.608 53.050 0.065 0.000 0.876 161 N CB 1.471 39.988 38.487 0.050 0.000 1.284 161 N HN 0.048 nan 8.380 nan 0.000 0.518 162 I N 3.009 123.639 120.570 0.099 0.000 2.916 162 I HA -0.085 4.152 4.170 0.112 0.000 0.267 162 I C 1.927 178.136 176.117 0.154 0.000 1.263 162 I CA 1.033 62.406 61.300 0.122 0.000 1.471 162 I CB 0.099 38.167 38.000 0.113 0.000 1.089 162 I HN 0.521 nan 8.210 nan 0.000 0.468 163 Q N -0.015 119.876 119.800 0.152 0.000 2.096 163 Q HA -0.293 4.114 4.340 0.112 0.000 0.204 163 Q C 2.092 178.266 176.000 0.290 0.000 0.982 163 Q CA 2.002 57.934 55.803 0.215 0.000 0.850 163 Q CB -0.510 28.335 28.738 0.179 0.000 0.901 163 Q HN 0.707 nan 8.270 nan 0.000 0.422 164 Q N 0.072 119.992 119.800 0.201 0.000 2.084 164 Q HA -0.116 4.291 4.340 0.112 0.000 0.202 164 Q C 1.953 178.199 176.000 0.411 0.000 0.978 164 Q CA 1.599 57.546 55.803 0.239 0.000 0.844 164 Q CB -0.126 28.699 28.738 0.146 0.000 0.898 164 Q HN 0.334 nan 8.270 nan 0.000 0.426 165 A N 0.738 123.740 122.820 0.304 0.000 1.933 165 A HA -0.158 4.229 4.320 0.112 0.000 0.218 165 A C 2.023 179.808 177.584 0.336 0.000 1.175 165 A CA 1.394 53.621 52.037 0.317 0.000 0.628 165 A CB -0.671 18.466 19.000 0.228 0.000 0.814 165 A HN 0.522 nan 8.150 nan 0.000 0.444 166 I N -2.765 117.962 120.570 0.262 0.000 2.179 166 I HA -0.279 3.958 4.170 0.112 0.000 0.242 166 I C 2.459 178.666 176.117 0.150 0.000 1.088 166 I CA 1.347 62.733 61.300 0.144 0.000 1.357 166 I CB -0.350 37.696 38.000 0.076 0.000 1.051 166 I HN 0.528 nan 8.210 nan 0.000 0.409 167 W N -0.008 121.461 121.300 0.281 0.000 2.388 167 W HA -0.227 4.499 4.660 0.110 0.000 0.294 167 W C 2.616 179.432 176.519 0.494 0.000 1.212 167 W CA 1.175 58.748 57.345 0.379 0.000 1.271 167 W CB -0.550 29.098 29.460 0.314 0.000 1.126 167 W HN 0.096 nan 8.180 nan 0.000 0.535 168 Y N 1.262 121.949 120.300 0.645 0.000 2.128 168 Y HA -0.274 4.340 4.550 0.107 0.000 0.284 168 Y C 2.544 178.565 175.900 0.202 0.000 1.154 168 Y CA 2.227 60.511 58.100 0.307 0.000 1.149 168 Y CB -0.506 38.107 38.460 0.255 0.000 0.976 168 Y HN -0.219 nan 8.280 nan 0.000 0.505 169 K N 0.098 120.664 120.400 0.277 0.000 2.148 169 K HA -0.140 4.247 4.320 0.112 0.000 0.204 169 K C 2.107 178.728 176.600 0.034 0.000 1.050 169 K CA 1.144 57.508 56.287 0.129 0.000 0.942 169 K CB -0.348 32.190 32.500 0.062 0.000 0.724 169 K HN 0.396 nan 8.250 nan 0.000 0.446 170 L N 0.793 122.031 121.223 0.024 0.000 2.021 170 L HA -0.277 4.130 4.340 0.112 0.000 0.215 170 L C 2.288 179.187 176.870 0.048 0.000 1.074 170 L CA 1.056 55.882 54.840 -0.023 0.000 0.760 170 L CB -0.371 41.582 42.059 -0.177 0.000 0.889 170 L HN 0.174 nan 8.230 nan 0.000 0.433 171 L N -1.298 119.969 121.223 0.074 0.000 2.072 171 L HA -0.135 4.272 4.340 0.112 0.000 0.205 171 L C 2.378 179.239 176.870 -0.015 0.000 1.079 171 L CA 1.267 56.132 54.840 0.042 0.000 0.752 171 L CB -0.814 41.248 42.059 0.004 0.000 0.906 171 L HN -0.015 nan 8.230 nan 0.000 0.436 172 V N 0.185 120.038 119.914 -0.102 0.000 2.287 172 V HA -0.314 3.873 4.120 0.112 0.000 0.248 172 V C 2.308 178.523 176.094 0.200 0.000 1.053 172 V CA 1.818 64.132 62.300 0.023 0.000 1.027 172 V CB -0.710 31.122 31.823 0.016 0.000 0.646 172 V HN 0.476 nan 8.190 nan 0.000 0.447 173 N N 0.036 118.807 118.700 0.120 0.000 2.142 173 N HA -0.125 4.682 4.740 0.112 0.000 0.186 173 N C 1.634 177.206 175.510 0.102 0.000 1.023 173 N CA 1.231 54.344 53.050 0.104 0.000 0.852 173 N CB -0.672 37.851 38.487 0.059 0.000 0.998 173 N HN 0.393 nan 8.380 nan 0.000 0.424 174 L N 0.860 122.148 121.223 0.108 0.000 2.013 174 L HA -0.083 4.324 4.340 0.112 0.000 0.212 174 L C 1.912 178.850 176.870 0.114 0.000 1.073 174 L CA 2.109 57.019 54.840 0.117 0.000 0.753 174 L CB -1.208 40.933 42.059 0.137 0.000 0.890 174 L HN 0.181 nan 8.230 nan 0.000 0.432 175 G N -0.662 108.230 108.800 0.153 0.000 2.556 175 G HA2 -0.264 3.764 3.960 0.112 0.000 0.215 175 G HA3 -0.264 3.764 3.960 0.112 0.000 0.215 175 G C 1.579 176.459 174.900 -0.033 0.000 1.258 175 G CA 0.873 46.055 45.100 0.137 0.000 0.811 175 G HN 0.409 nan 8.290 nan 0.000 0.557 176 I N 1.423 121.868 120.570 -0.208 0.000 2.226 176 I HA -0.107 4.130 4.170 0.112 0.000 0.245 176 I C 2.367 178.388 176.117 -0.160 0.000 1.100 176 I CA 1.308 62.381 61.300 -0.379 0.000 1.374 176 I CB -0.327 37.286 38.000 -0.644 0.000 1.057 176 I HN 0.090 nan 8.210 nan 0.000 0.413 177 N N -0.024 118.641 118.700 -0.059 0.000 2.104 177 N HA -0.164 4.643 4.740 0.112 0.000 0.190 177 N C 1.958 177.456 175.510 -0.020 0.000 1.024 177 N CA 1.729 54.763 53.050 -0.027 0.000 0.853 177 N CB -0.372 38.125 38.487 0.017 0.000 1.008 177 N HN 0.293 nan 8.380 nan 0.000 0.424 178 S N 0.161 115.862 115.700 0.003 0.000 2.368 178 S HA -0.016 4.521 4.470 0.112 0.000 0.224 178 S C 1.904 176.495 174.600 -0.015 0.000 1.029 178 S CA 0.681 58.893 58.200 0.021 0.000 0.988 178 S CB -0.172 63.067 63.200 0.065 0.000 0.838 178 S HN 0.193 nan 8.310 nan 0.000 0.462 179 I N 1.846 122.387 120.570 -0.048 0.000 2.233 179 I HA -0.153 4.084 4.170 0.112 0.000 0.243 179 I C 2.857 178.917 176.117 -0.096 0.000 1.093 179 I CA 1.529 62.786 61.300 -0.071 0.000 1.380 179 I CB -0.733 37.212 38.000 -0.092 0.000 1.067 179 I HN 0.408 nan 8.210 nan 0.000 0.413 180 T N -1.113 113.363 114.554 -0.130 0.000 2.746 180 T HA -0.134 4.283 4.350 0.112 0.000 0.267 180 T C 2.005 176.683 174.700 -0.035 0.000 1.039 180 T CA 1.082 63.082 62.100 -0.166 0.000 1.142 180 T CB -0.754 67.942 68.868 -0.286 0.000 0.866 180 T HN 0.272 nan 8.240 nan 0.000 0.444 181 A N 1.356 124.165 122.820 -0.018 0.000 1.873 181 A HA 0.204 4.591 4.320 0.112 0.000 0.215 181 A C 2.352 179.895 177.584 -0.069 0.000 1.186 181 A CA 1.308 53.329 52.037 -0.026 0.000 0.616 181 A CB -0.954 18.000 19.000 -0.077 0.000 0.823 181 A HN 0.441 nan 8.150 nan 0.000 0.442 182 L N -0.343 120.837 121.223 -0.072 0.000 2.156 182 L HA 0.006 4.413 4.340 0.112 0.000 0.208 182 L C 2.584 179.387 176.870 -0.112 0.000 1.095 182 L CA 1.507 56.285 54.840 -0.105 0.000 0.770 182 L CB -0.479 41.521 42.059 -0.098 0.000 0.914 182 L HN 0.418 nan 8.230 nan 0.000 0.439 183 G N -1.743 107.007 108.800 -0.083 0.000 2.534 183 G HA2 -0.208 3.819 3.960 0.112 0.000 0.217 183 G HA3 -0.208 3.819 3.960 0.112 0.000 0.217 183 G C 0.828 175.705 174.900 -0.039 0.000 1.128 183 G CA 0.053 45.108 45.100 -0.074 0.000 0.784 183 G HN 0.301 nan 8.290 nan 0.000 0.542 184 R N -0.960 119.546 120.500 0.010 0.000 3.516 184 R HA -0.140 4.267 4.340 0.112 0.000 0.271 184 R C 0.061 176.477 176.300 0.193 0.000 1.098 184 R CA 0.862 57.028 56.100 0.110 0.000 0.732 184 R CB -1.880 28.434 30.300 0.024 0.000 1.152 184 R HN 0.556 nan 8.270 nan 0.000 0.455 185 Q N -1.389 118.416 119.800 0.007 0.000 2.456 185 Q HA 0.403 4.810 4.340 0.112 0.000 0.283 185 Q C 0.182 175.746 176.000 -0.727 0.000 1.084 185 Q CA -0.394 55.276 55.803 -0.221 0.000 0.801 185 Q CB 2.140 30.791 28.738 -0.145 0.000 1.434 185 Q HN 0.287 nan 8.270 nan 0.000 0.419 186 T N -2.575 111.554 114.554 -0.708 0.000 2.652 186 T HA 0.078 4.495 4.350 0.112 0.000 0.319 186 T C 1.361 175.820 174.700 -0.401 0.000 1.029 186 T CA -0.510 61.175 62.100 -0.690 0.000 0.990 186 T CB 0.163 68.793 68.868 -0.396 0.000 1.098 186 T HN 0.333 nan 8.240 nan 0.000 0.520 187 V N 1.282 121.012 119.914 -0.307 0.000 2.688 187 V HA -0.151 4.036 4.120 0.112 0.000 0.256 187 V C 3.021 179.029 176.094 -0.144 0.000 1.084 187 V CA 1.933 64.117 62.300 -0.194 0.000 1.103 187 V CB -1.846 29.909 31.823 -0.113 0.000 0.688 187 V HN 1.037 nan 8.190 nan 0.000 0.480 188 A N -0.154 122.604 122.820 -0.102 0.000 2.032 188 A HA -0.265 4.122 4.320 0.112 0.000 0.221 188 A C 2.221 179.827 177.584 0.036 0.000 1.165 188 A CA 2.020 54.074 52.037 0.028 0.000 0.645 188 A CB -0.625 18.401 19.000 0.043 0.000 0.807 188 A HN 0.551 nan 8.150 nan 0.000 0.453 189 I N -0.745 119.787 120.570 -0.062 0.000 2.423 189 I HA -0.253 3.985 4.170 0.112 0.000 0.254 189 I C 1.768 177.856 176.117 -0.049 0.000 1.151 189 I CA 1.175 62.442 61.300 -0.055 0.000 1.421 189 I CB -0.070 37.870 38.000 -0.100 0.000 1.079 189 I HN 0.280 nan 8.210 nan 0.000 0.431 190 M N -0.559 118.980 119.600 -0.102 0.000 2.629 190 M HA -0.169 4.378 4.480 0.112 0.000 0.257 190 M C 1.824 178.052 176.300 -0.119 0.000 1.071 190 M CA 1.185 56.413 55.300 -0.121 0.000 1.077 190 M CB -1.479 31.026 32.600 -0.158 0.000 1.423 190 M HN 0.345 nan 8.290 nan 0.000 0.508 191 H N 0.407 119.450 119.070 -0.044 0.000 2.456 191 H HA 0.052 4.676 4.556 0.113 0.000 0.296 191 H C 0.468 175.779 175.328 -0.028 0.000 1.079 191 H CA 0.569 56.598 56.048 -0.033 0.000 1.322 191 H CB -0.017 29.725 29.762 -0.034 0.000 1.388 191 H HN 0.378 nan 8.280 nan 0.000 0.538 192 N N 2.833 121.579 118.700 0.076 0.000 2.452 192 N HA -0.017 4.790 4.740 0.112 0.000 0.266 192 N C -1.599 173.921 175.510 0.017 0.000 1.175 192 N CA -0.952 52.120 53.050 0.036 0.000 0.945 192 N CB 1.396 39.893 38.487 0.016 0.000 1.063 192 N HN 0.210 nan 8.380 nan 0.000 0.472 193 P HA -0.104 nan 4.420 nan 0.000 0.220 193 P C 0.511 177.812 177.300 0.003 0.000 1.148 193 P CA 1.280 64.385 63.100 0.008 0.000 0.803 193 P CB 0.510 32.217 31.700 0.010 0.000 0.782 194 E N -0.276 119.928 120.200 0.007 0.000 2.106 194 E HA -0.094 4.323 4.350 0.112 0.000 0.192 194 E C 2.133 178.737 176.600 0.005 0.000 0.984 194 E CA 0.709 57.116 56.400 0.011 0.000 0.806 194 E CB -0.825 28.887 29.700 0.018 0.000 0.750 194 E HN 0.167 nan 8.360 nan 0.000 0.458 195 I N 0.928 121.496 120.570 -0.003 0.000 2.226 195 I HA -0.228 4.009 4.170 0.112 0.000 0.245 195 I C 2.073 178.175 176.117 -0.024 0.000 1.100 195 I CA 1.429 62.719 61.300 -0.016 0.000 1.374 195 I CB -0.767 37.216 38.000 -0.029 0.000 1.057 195 I HN 0.140 nan 8.210 nan 0.000 0.413 196 R N 0.272 120.759 120.500 -0.022 0.000 2.092 196 R HA -0.091 4.316 4.340 0.112 0.000 0.231 196 R C 2.346 178.630 176.300 -0.027 0.000 1.119 196 R CA 1.111 57.198 56.100 -0.022 0.000 0.970 196 R CB -0.254 30.034 30.300 -0.021 0.000 0.864 196 R HN 0.301 nan 8.270 nan 0.000 0.440 197 I N 0.733 121.285 120.570 -0.030 0.000 2.179 197 I HA -0.284 3.953 4.170 0.112 0.000 0.242 197 I C 2.355 178.413 176.117 -0.099 0.000 1.088 197 I CA 0.825 62.096 61.300 -0.049 0.000 1.357 197 I CB -0.246 37.740 38.000 -0.024 0.000 1.051 197 I HN 0.116 nan 8.210 nan 0.000 0.409 198 L N 0.346 121.527 121.223 -0.070 0.000 2.013 198 L HA -0.295 4.112 4.340 0.112 0.000 0.212 198 L C 2.553 179.357 176.870 -0.110 0.000 1.073 198 L CA 1.918 56.703 54.840 -0.093 0.000 0.753 198 L CB -0.926 41.142 42.059 0.015 0.000 0.890 198 L HN 0.414 nan 8.230 nan 0.000 0.432 199 C N -0.086 119.184 119.300 -0.049 0.000 2.432 199 C HA -0.175 4.352 4.460 0.112 0.000 0.277 199 C C 3.043 178.025 174.990 -0.014 0.000 1.249 199 C CA 1.288 60.302 59.018 -0.006 0.000 1.725 199 C CB -0.899 26.857 27.740 0.026 0.000 2.028 199 C HN 0.710 nan 8.230 nan 0.000 0.477 200 R N -0.178 120.293 120.500 -0.048 0.000 2.083 200 R HA -0.147 4.260 4.340 0.112 0.000 0.237 200 R C 2.498 178.718 176.300 -0.134 0.000 1.137 200 R CA 1.777 57.834 56.100 -0.071 0.000 0.951 200 R CB -0.324 29.933 30.300 -0.071 0.000 0.851 200 R HN 0.585 nan 8.270 nan 0.000 0.434 201 Q N 0.290 119.929 119.800 -0.269 0.000 2.124 201 Q HA -0.179 4.228 4.340 0.112 0.000 0.202 201 Q C 2.122 177.923 176.000 -0.332 0.000 0.977 201 Q CA 0.997 56.511 55.803 -0.481 0.000 0.850 201 Q CB -0.295 27.723 28.738 -1.200 0.000 0.901 201 Q HN 0.268 nan 8.270 nan 0.000 0.429 202 L N 0.560 121.658 121.223 -0.208 0.000 2.046 202 L HA -0.142 4.265 4.340 0.112 0.000 0.208 202 L C 2.173 179.073 176.870 0.051 0.000 1.077 202 L CA 1.446 56.290 54.840 0.006 0.000 0.747 202 L CB -0.648 41.442 42.059 0.053 0.000 0.896 202 L HN 0.144 nan 8.230 nan 0.000 0.432 203 L N -1.603 119.634 121.223 0.023 0.000 2.141 203 L HA -0.220 4.187 4.340 0.112 0.000 0.209 203 L C 2.428 179.322 176.870 0.040 0.000 1.094 203 L CA 0.921 55.783 54.840 0.037 0.000 0.763 203 L CB -0.530 41.526 42.059 -0.005 0.000 0.908 203 L HN 0.277 nan 8.230 nan 0.000 0.437 204 L N -0.624 120.605 121.223 0.010 0.000 2.046 204 L HA -0.218 4.189 4.340 0.112 0.000 0.208 204 L C 2.217 179.129 176.870 0.070 0.000 1.077 204 L CA 1.030 55.886 54.840 0.026 0.000 0.747 204 L CB -0.617 41.441 42.059 -0.002 0.000 0.896 204 L HN 0.231 nan 8.230 nan 0.000 0.432 205 D N 0.336 120.795 120.400 0.099 0.000 2.106 205 D HA -0.175 4.532 4.640 0.112 0.000 0.191 205 D C 2.122 178.509 176.300 0.145 0.000 0.997 205 D CA 1.684 55.770 54.000 0.144 0.000 0.834 205 D CB -0.450 40.474 40.800 0.207 0.000 0.956 205 D HN 0.319 nan 8.370 nan 0.000 0.448 206 G N -0.137 108.769 108.800 0.178 0.000 2.422 206 G HA2 -0.290 3.738 3.960 0.112 0.000 0.218 206 G HA3 -0.290 3.738 3.960 0.112 0.000 0.218 206 G C 1.980 177.028 174.900 0.246 0.000 1.146 206 G CA 0.992 46.251 45.100 0.265 0.000 0.769 206 G HN 0.390 nan 8.290 nan 0.000 0.547 207 C N 0.337 119.743 119.300 0.177 0.000 2.413 207 C HA -0.015 4.512 4.460 0.112 0.000 0.276 207 C C 3.056 178.078 174.990 0.053 0.000 1.248 207 C CA 1.069 60.182 59.018 0.160 0.000 1.742 207 C CB -0.807 26.998 27.740 0.109 0.000 2.017 207 C HN 0.489 nan 8.230 nan 0.000 0.481 208 R N -0.273 120.245 120.500 0.029 0.000 2.115 208 R HA -0.087 4.320 4.340 0.112 0.000 0.230 208 R C 1.941 178.176 176.300 -0.108 0.000 1.111 208 R CA 1.525 57.606 56.100 -0.031 0.000 0.976 208 R CB -0.348 29.951 30.300 -0.001 0.000 0.870 208 R HN 0.484 nan 8.270 nan 0.000 0.445 209 V N 0.883 120.750 119.914 -0.079 0.000 2.358 209 V HA -0.194 3.993 4.120 0.112 0.000 0.246 209 V C 2.495 178.279 176.094 -0.518 0.000 1.047 209 V CA 1.840 64.040 62.300 -0.167 0.000 1.035 209 V CB -0.748 31.113 31.823 0.064 0.000 0.658 209 V HN 0.346 nan 8.190 nan 0.000 0.452 210 A N -0.559 121.862 122.820 -0.666 0.000 1.883 210 A HA -0.335 4.052 4.320 0.112 0.000 0.217 210 A C 2.203 179.346 177.584 -0.735 0.000 1.186 210 A CA 2.273 53.644 52.037 -1.111 0.000 0.624 210 A CB -0.603 18.026 19.000 -0.618 0.000 0.822 210 A HN 0.596 nan 8.150 nan 0.000 0.444 211 Q N -0.814 118.731 119.800 -0.424 0.000 2.045 211 Q HA -0.193 4.214 4.340 0.112 0.000 0.206 211 Q C 2.398 178.176 176.000 -0.369 0.000 0.991 211 Q CA 1.884 57.494 55.803 -0.322 0.000 0.851 211 Q CB -0.453 28.173 28.738 -0.187 0.000 0.911 211 Q HN 0.698 nan 8.270 nan 0.000 0.418 212 A N 0.793 123.353 122.820 -0.432 0.000 2.024 212 A HA -0.203 4.184 4.320 0.112 0.000 0.220 212 A C 1.688 178.842 177.584 -0.717 0.000 1.164 212 A CA 1.371 53.034 52.037 -0.623 0.000 0.643 212 A CB -0.275 18.235 19.000 -0.816 0.000 0.806 212 A HN 0.259 nan 8.150 nan 0.000 0.451 213 E N -1.730 118.127 120.200 -0.573 0.000 2.478 213 E HA 0.167 4.584 4.350 0.112 0.000 0.194 213 E C 1.203 177.624 176.600 -0.299 0.000 1.045 213 E CA 0.742 56.917 56.400 -0.375 0.000 0.868 213 E CB 0.176 29.617 29.700 -0.431 0.000 0.885 213 E HN 0.790 nan 8.360 nan 0.000 0.505 214 G N 0.714 109.318 108.800 -0.327 0.000 2.205 214 G HA2 -0.176 3.851 3.960 0.112 0.000 0.180 214 G HA3 -0.176 3.851 3.960 0.112 0.000 0.180 214 G C 0.084 174.830 174.900 -0.257 0.000 1.004 214 G CA -0.313 44.648 45.100 -0.233 0.000 0.670 214 G HN 0.112 nan 8.290 nan 0.000 0.496 215 L N 0.522 121.515 121.223 -0.382 0.000 2.331 215 L HA 0.663 5.070 4.340 0.112 0.000 0.275 215 L C 0.985 177.653 176.870 -0.336 0.000 1.022 215 L CA -0.193 54.386 54.840 -0.435 0.000 0.812 215 L CB 1.569 43.155 42.059 -0.788 0.000 1.257 215 L HN 0.208 nan 8.230 nan 0.000 0.435 216 N N 2.467 121.044 118.700 -0.205 0.000 3.331 216 N HA 0.270 5.077 4.740 0.112 0.000 0.303 216 N C -0.473 175.109 175.510 0.120 0.000 1.326 216 N CA -0.323 52.695 53.050 -0.053 0.000 1.207 216 N CB -0.299 38.179 38.487 -0.015 0.000 1.477 216 N HN 0.224 nan 8.380 nan 0.000 0.541 217 F N 1.129 121.062 119.950 -0.028 0.000 2.399 217 F HA 0.565 5.159 4.527 0.111 0.000 0.342 217 F C 1.253 177.050 175.800 -0.005 0.000 1.106 217 F CA -1.332 56.675 58.000 0.011 0.000 1.196 217 F CB 1.403 40.417 39.000 0.025 0.000 1.163 217 F HN 0.409 nan 8.300 nan 0.000 0.547 218 S N -0.055 115.754 115.700 0.182 0.000 2.697 218 S HA 0.306 4.843 4.470 0.112 0.000 0.289 218 S C 0.551 175.174 174.600 0.038 0.000 1.149 218 S CA -0.595 57.655 58.200 0.083 0.000 0.850 218 S CB 1.756 64.992 63.200 0.059 0.000 1.151 218 S HN 0.304 nan 8.310 nan 0.000 0.491 219 E N -0.065 120.146 120.200 0.018 0.000 2.187 219 E HA -0.189 4.228 4.350 0.112 0.000 0.199 219 E C 2.740 179.330 176.600 -0.017 0.000 1.004 219 E CA 2.221 58.619 56.400 -0.003 0.000 0.813 219 E CB -1.398 28.299 29.700 -0.004 0.000 0.736 219 E HN 0.794 nan 8.360 nan 0.000 0.468 220 Q N -0.172 119.625 119.800 -0.006 0.000 2.119 220 Q HA -0.164 4.243 4.340 0.112 0.000 0.201 220 Q C 2.358 178.343 176.000 -0.025 0.000 0.972 220 Q CA 1.933 57.728 55.803 -0.014 0.000 0.847 220 Q CB -1.313 27.425 28.738 -0.001 0.000 0.903 220 Q HN 0.601 nan 8.270 nan 0.000 0.433 221 T N 0.391 114.932 114.554 -0.021 0.000 2.708 221 T HA -0.135 4.282 4.350 0.112 0.000 0.266 221 T C 2.079 176.713 174.700 -0.109 0.000 1.037 221 T CA 1.434 63.499 62.100 -0.057 0.000 1.146 221 T CB -0.474 68.314 68.868 -0.133 0.000 0.865 221 T HN 0.348 nan 8.240 nan 0.000 0.435 222 V N 2.364 122.216 119.914 -0.103 0.000 2.282 222 V HA -0.236 3.951 4.120 0.112 0.000 0.249 222 V C 2.421 178.433 176.094 -0.136 0.000 1.057 222 V CA 1.951 64.178 62.300 -0.122 0.000 1.032 222 V CB -0.663 31.114 31.823 -0.075 0.000 0.645 222 V HN 0.444 nan 8.190 nan 0.000 0.447 223 D N 0.215 120.557 120.400 -0.097 0.000 2.123 223 D HA -0.173 4.534 4.640 0.112 0.000 0.196 223 D C 2.382 178.608 176.300 -0.123 0.000 0.992 223 D CA 2.180 56.122 54.000 -0.097 0.000 0.833 223 D CB -0.586 40.175 40.800 -0.064 0.000 0.954 223 D HN 0.660 nan 8.370 nan 0.000 0.455 224 T N -0.866 113.626 114.554 -0.103 0.000 2.788 224 T HA -0.095 4.322 4.350 0.112 0.000 0.268 224 T C 2.305 176.897 174.700 -0.180 0.000 1.044 224 T CA 0.699 62.744 62.100 -0.092 0.000 1.139 224 T CB -0.533 68.329 68.868 -0.009 0.000 0.867 224 T HN 0.147 nan 8.240 nan 0.000 0.454 225 I N 0.542 120.946 120.570 -0.277 0.000 2.202 225 I HA -0.098 4.139 4.170 0.112 0.000 0.242 225 I C 2.785 178.425 176.117 -0.795 0.000 1.091 225 I CA 1.111 62.084 61.300 -0.545 0.000 1.368 225 I CB -0.380 37.272 38.000 -0.581 0.000 1.058 225 I HN 0.175 nan 8.210 nan 0.000 0.410 226 M N -0.079 119.220 119.600 -0.500 0.000 2.213 226 M HA -0.152 4.395 4.480 0.112 0.000 0.263 226 M C 2.366 178.502 176.300 -0.273 0.000 1.062 226 M CA 1.771 56.859 55.300 -0.353 0.000 1.105 226 M CB -1.543 30.967 32.600 -0.150 0.000 1.385 226 M HN 0.223 nan 8.290 nan 0.000 0.417 227 T N 1.189 115.598 114.554 -0.242 0.000 2.821 227 T HA -0.016 4.401 4.350 0.112 0.000 0.267 227 T C 1.954 176.519 174.700 -0.225 0.000 1.046 227 T CA 0.915 62.907 62.100 -0.180 0.000 1.139 227 T CB -0.155 68.639 68.868 -0.124 0.000 0.871 227 T HN 0.303 nan 8.240 nan 0.000 0.454 228 I N 0.024 120.406 120.570 -0.314 0.000 2.208 228 I HA -0.223 4.014 4.170 0.112 0.000 0.245 228 I C 2.067 177.854 176.117 -0.550 0.000 1.097 228 I CA 1.647 62.741 61.300 -0.343 0.000 1.363 228 I CB -0.412 37.407 38.000 -0.303 0.000 1.051 228 I HN 0.396 nan 8.210 nan 0.000 0.413 229 Y N 0.692 120.633 120.300 -0.598 0.000 2.200 229 Y HA -0.258 4.358 4.550 0.109 0.000 0.290 229 Y C 2.764 178.367 175.900 -0.495 0.000 1.137 229 Y CA 0.405 58.054 58.100 -0.752 0.000 1.163 229 Y CB -0.284 37.964 38.460 -0.355 0.000 0.988 229 Y HN 0.229 nan 8.280 nan 0.000 0.518 230 Q N -0.223 119.495 119.800 -0.137 0.000 2.234 230 Q HA -0.159 4.248 4.340 0.112 0.000 0.206 230 Q C 2.416 178.365 176.000 -0.084 0.000 0.980 230 Q CA 1.141 56.885 55.803 -0.099 0.000 0.869 230 Q CB -0.402 28.286 28.738 -0.083 0.000 0.912 230 Q HN 0.551 nan 8.270 nan 0.000 0.436 231 G N -0.485 108.241 108.800 -0.122 0.000 2.598 231 G HA2 -0.124 3.903 3.960 0.112 0.000 0.215 231 G HA3 -0.124 3.903 3.960 0.112 0.000 0.215 231 G C -0.007 174.967 174.900 0.123 0.000 1.131 231 G CA -0.088 44.998 45.100 -0.023 0.000 0.785 231 G HN 0.123 nan 8.290 nan 0.000 0.539 232 Y N 1.596 121.898 120.300 0.003 0.000 2.411 232 Y HA 0.318 4.929 4.550 0.102 0.000 0.333 232 Y C -1.594 174.275 175.900 -0.053 0.000 1.186 232 Y CA -3.601 54.484 58.100 -0.024 0.000 1.381 232 Y CB 0.480 38.919 38.460 -0.034 0.000 1.273 232 Y HN 0.008 nan 8.280 nan 0.000 0.546 233 P HA 0.122 nan 4.420 nan 0.000 0.276 233 P C 0.044 177.338 177.300 -0.010 0.000 1.244 233 P CA -0.278 62.834 63.100 0.020 0.000 0.801 233 P CB 1.311 33.001 31.700 -0.016 0.000 1.006 234 D N 0.970 121.364 120.400 -0.010 0.000 2.133 234 D HA -0.174 4.533 4.640 0.112 0.000 0.195 234 D C 1.160 177.426 176.300 -0.057 0.000 0.997 234 D CA 1.690 55.680 54.000 -0.017 0.000 0.840 234 D CB -0.200 40.630 40.800 0.050 0.000 0.947 234 D HN 0.527 nan 8.370 nan 0.000 0.452 235 E N -0.260 119.907 120.200 -0.054 0.000 2.502 235 E HA 0.058 4.475 4.350 0.112 0.000 0.194 235 E C 0.768 177.308 176.600 -0.100 0.000 1.062 235 E CA -0.144 56.215 56.400 -0.068 0.000 0.867 235 E CB -0.185 29.494 29.700 -0.035 0.000 0.888 235 E HN 0.283 nan 8.360 nan 0.000 0.510 236 M N 1.577 121.100 119.600 -0.129 0.000 2.238 236 M HA 0.215 4.762 4.480 0.112 0.000 0.350 236 M C 0.492 176.640 176.300 -0.254 0.000 1.321 236 M CA 0.080 55.282 55.300 -0.164 0.000 1.097 236 M CB 0.510 32.981 32.600 -0.215 0.000 1.713 236 M HN 0.243 nan 8.290 nan 0.000 0.455 237 G N 2.602 111.268 108.800 -0.223 0.000 2.537 237 G HA2 0.649 4.676 3.960 0.112 0.000 0.297 237 G HA3 0.649 4.676 3.960 0.112 0.000 0.297 237 G C -0.705 174.040 174.900 -0.258 0.000 1.310 237 G CA -0.377 44.440 45.100 -0.472 0.000 1.027 237 G HN 0.729 nan 8.290 nan 0.000 0.505 238 T N -3.824 110.597 114.554 -0.222 0.000 2.916 238 T HA 0.488 4.905 4.350 0.112 0.000 0.292 238 T C 1.500 176.252 174.700 0.087 0.000 1.064 238 T CA 0.396 62.468 62.100 -0.048 0.000 1.011 238 T CB 1.478 70.303 68.868 -0.072 0.000 1.152 238 T HN 0.750 nan 8.240 nan 0.000 0.510 239 S N 1.309 117.095 115.700 0.144 0.000 2.359 239 S HA -0.216 4.321 4.470 0.112 0.000 0.224 239 S C 2.045 176.721 174.600 0.127 0.000 1.035 239 S CA 1.377 59.692 58.200 0.191 0.000 1.018 239 S CB -0.865 62.410 63.200 0.124 0.000 0.876 239 S HN 0.702 nan 8.310 nan 0.000 0.448 240 M N 0.208 119.844 119.600 0.060 0.000 2.229 240 M HA -0.034 4.513 4.480 0.112 0.000 0.264 240 M C 2.097 178.367 176.300 -0.049 0.000 1.063 240 M CA 1.475 56.782 55.300 0.010 0.000 1.114 240 M CB -0.265 32.339 32.600 0.007 0.000 1.387 240 M HN 0.473 nan 8.290 nan 0.000 0.420 241 Y N 0.110 120.297 120.300 -0.188 0.000 2.145 241 Y HA -0.303 4.313 4.550 0.111 0.000 0.286 241 Y C 1.574 177.288 175.900 -0.310 0.000 1.145 241 Y CA 1.883 59.805 58.100 -0.296 0.000 1.148 241 Y CB -0.760 37.459 38.460 -0.403 0.000 0.981 241 Y HN 0.214 nan 8.280 nan 0.000 0.507 242 Y N 1.179 121.324 120.300 -0.258 0.000 2.128 242 Y HA -0.250 4.365 4.550 0.109 0.000 0.284 242 Y C 2.435 178.113 175.900 -0.370 0.000 1.154 242 Y CA 1.689 59.543 58.100 -0.409 0.000 1.149 242 Y CB -0.984 37.425 38.460 -0.085 0.000 0.976 242 Y HN 0.206 nan 8.280 nan 0.000 0.505 243 D N -0.026 120.374 120.400 0.001 0.000 2.116 243 D HA -0.230 4.478 4.640 0.112 0.000 0.193 243 D C 2.345 178.594 176.300 -0.085 0.000 0.998 243 D CA 1.557 55.566 54.000 0.016 0.000 0.836 243 D CB -0.614 40.217 40.800 0.051 0.000 0.951 243 D HN 0.359 nan 8.370 nan 0.000 0.449 244 I N 0.185 120.598 120.570 -0.261 0.000 2.315 244 I HA -0.211 4.026 4.170 0.112 0.000 0.248 244 I C 2.178 178.144 176.117 -0.252 0.000 1.117 244 I CA 0.661 61.721 61.300 -0.400 0.000 1.404 244 I CB 0.209 37.872 38.000 -0.561 0.000 1.071 244 I HN -0.164 nan 8.210 nan 0.000 0.419 245 V N 0.195 119.870 119.914 -0.399 0.000 2.515 245 V HA -0.291 3.896 4.120 0.112 0.000 0.250 245 V C 1.507 177.481 176.094 -0.200 0.000 1.058 245 V CA 1.930 63.989 62.300 -0.401 0.000 1.064 245 V CB -0.905 30.466 31.823 -0.753 0.000 0.675 245 V HN 0.520 nan 8.190 nan 0.000 0.461 246 H N -0.776 118.268 119.070 -0.043 0.000 2.517 246 H HA 0.218 4.840 4.556 0.111 0.000 0.282 246 H C 0.626 175.978 175.328 0.040 0.000 1.023 246 H CA -0.213 55.838 56.048 0.005 0.000 1.169 246 H CB 0.083 29.853 29.762 0.013 0.000 1.454 246 H HN 0.426 nan 8.280 nan 0.000 0.556 247 Q N 0.445 120.343 119.800 0.163 0.000 2.481 247 Q HA -0.199 4.208 4.340 0.112 0.000 0.272 247 Q C -0.410 175.703 176.000 0.189 0.000 1.157 247 Q CA 0.237 56.160 55.803 0.200 0.000 0.935 247 Q CB -0.733 28.077 28.738 0.120 0.000 1.338 247 Q HN 0.481 nan 8.270 nan 0.000 0.494 248 Q N -0.274 119.649 119.800 0.206 0.000 2.180 248 Q HA 0.485 4.892 4.340 0.112 0.000 0.241 248 Q C -2.150 173.958 176.000 0.181 0.000 0.970 248 Q CA -2.159 53.734 55.803 0.150 0.000 0.919 248 Q CB 0.334 29.159 28.738 0.145 0.000 1.222 248 Q HN -0.026 nan 8.270 nan 0.000 0.482 249 P HA 0.115 nan 4.420 nan 0.000 0.270 249 P C -0.514 176.801 177.300 0.026 0.000 1.223 249 P CA 0.130 63.179 63.100 -0.085 0.000 0.785 249 P CB 0.464 31.807 31.700 -0.595 0.000 0.923 250 L N 1.058 122.334 121.223 0.089 0.000 2.332 250 L HA 0.360 4.767 4.340 0.112 0.000 0.269 250 L C 1.160 178.171 176.870 0.235 0.000 1.016 250 L CA -0.564 54.363 54.840 0.146 0.000 0.809 250 L CB 0.879 43.002 42.059 0.105 0.000 1.280 250 L HN 0.333 nan 8.230 nan 0.000 0.447 251 E N 0.448 120.775 120.200 0.212 0.000 2.320 251 E HA -0.034 4.383 4.350 0.112 0.000 0.189 251 E C 1.316 178.003 176.600 0.146 0.000 1.100 251 E CA -0.093 56.419 56.400 0.187 0.000 1.009 251 E CB 0.590 30.351 29.700 0.102 0.000 1.145 251 E HN 0.502 nan 8.360 nan 0.000 0.454 252 V N 1.138 121.150 119.914 0.163 0.000 2.332 252 V HA -0.267 3.920 4.120 0.112 0.000 0.248 252 V C 1.896 178.118 176.094 0.213 0.000 1.055 252 V CA 1.869 64.281 62.300 0.186 0.000 1.038 252 V CB 0.030 31.972 31.823 0.199 0.000 0.651 252 V HN 0.224 nan 8.190 nan 0.000 0.450 253 E N 0.487 120.808 120.200 0.201 0.000 2.204 253 E HA -0.103 4.314 4.350 0.112 0.000 0.195 253 E C 2.018 178.714 176.600 0.160 0.000 0.990 253 E CA 1.483 57.997 56.400 0.190 0.000 0.821 253 E CB -0.514 29.284 29.700 0.164 0.000 0.750 253 E HN 0.724 nan 8.360 nan 0.000 0.477 254 A N -0.459 122.429 122.820 0.115 0.000 2.238 254 A HA 0.201 4.588 4.320 0.112 0.000 0.210 254 A C 1.764 179.374 177.584 0.043 0.000 1.179 254 A CA 0.083 52.151 52.037 0.052 0.000 0.827 254 A CB 0.172 19.153 19.000 -0.032 0.000 0.856 254 A HN 0.091 nan 8.150 nan 0.000 0.488 255 I N -2.278 118.352 120.570 0.099 0.000 4.987 255 I HA 0.030 4.267 4.170 0.112 0.000 0.240 255 I C 2.116 178.323 176.117 0.150 0.000 0.946 255 I CA -0.040 61.313 61.300 0.089 0.000 2.026 255 I CB -0.627 37.414 38.000 0.069 0.000 1.509 255 I HN 0.053 nan 8.210 nan 0.000 0.472 256 Q N 1.567 121.461 119.800 0.156 0.000 2.096 256 Q HA -0.127 4.280 4.340 0.112 0.000 0.204 256 Q C 2.056 178.085 176.000 0.047 0.000 0.982 256 Q CA 2.164 58.070 55.803 0.171 0.000 0.850 256 Q CB -0.755 28.139 28.738 0.261 0.000 0.901 256 Q HN 0.701 nan 8.270 nan 0.000 0.422 257 G N -0.183 108.624 108.800 0.012 0.000 2.440 257 G HA2 -0.295 3.732 3.960 0.112 0.000 0.218 257 G HA3 -0.295 3.732 3.960 0.112 0.000 0.218 257 G C 1.247 176.111 174.900 -0.060 0.000 1.154 257 G CA 0.750 45.690 45.100 -0.266 0.000 0.767 257 G HN 0.391 nan 8.290 nan 0.000 0.552 258 F N 1.445 121.369 119.950 -0.043 0.000 2.102 258 F HA 0.010 4.606 4.527 0.114 0.000 0.298 258 F C 2.461 178.265 175.800 0.007 0.000 1.105 258 F CA 1.231 59.223 58.000 -0.013 0.000 1.239 258 F CB -0.144 38.840 39.000 -0.027 0.000 0.991 258 F HN 0.116 nan 8.300 nan 0.000 0.474 259 I N -0.903 119.675 120.570 0.013 0.000 2.252 259 I HA -0.305 3.932 4.170 0.112 0.000 0.245 259 I C 2.269 178.393 176.117 0.013 0.000 1.102 259 I CA 1.596 62.916 61.300 0.033 0.000 1.385 259 I CB -0.836 37.283 38.000 0.197 0.000 1.064 259 I HN 0.227 nan 8.210 nan 0.000 0.414 260 Y N 2.076 122.279 120.300 -0.161 0.000 2.128 260 Y HA -0.263 4.353 4.550 0.111 0.000 0.284 260 Y C 2.762 178.553 175.900 -0.182 0.000 1.154 260 Y CA 1.655 59.633 58.100 -0.203 0.000 1.149 260 Y CB -0.186 37.983 38.460 -0.486 0.000 0.976 260 Y HN -0.051 nan 8.280 nan 0.000 0.505 261 R N -0.400 120.039 120.500 -0.100 0.000 2.096 261 R HA -0.135 4.272 4.340 0.112 0.000 0.235 261 R C 2.133 178.312 176.300 -0.201 0.000 1.127 261 R CA 1.247 57.264 56.100 -0.139 0.000 0.968 261 R CB -0.155 30.100 30.300 -0.075 0.000 0.861 261 R HN 0.227 nan 8.270 nan 0.000 0.440 262 R N 0.260 120.616 120.500 -0.240 0.000 2.148 262 R HA 0.053 4.460 4.340 0.112 0.000 0.223 262 R C 2.027 178.309 176.300 -0.031 0.000 1.088 262 R CA 1.137 57.151 56.100 -0.143 0.000 0.985 262 R CB -0.693 29.520 30.300 -0.146 0.000 0.880 262 R HN 0.223 nan 8.270 nan 0.000 0.451 263 A N 1.572 124.335 122.820 -0.094 0.000 1.877 263 A HA -0.135 4.252 4.320 0.112 0.000 0.216 263 A C 2.088 179.584 177.584 -0.146 0.000 1.186 263 A CA 1.084 53.063 52.037 -0.097 0.000 0.620 263 A CB -0.199 18.716 19.000 -0.141 0.000 0.822 263 A HN 0.070 nan 8.150 nan 0.000 0.443 264 R N -0.284 120.056 120.500 -0.266 0.000 2.092 264 R HA -0.103 4.304 4.340 0.112 0.000 0.231 264 R C 1.979 178.188 176.300 -0.152 0.000 1.119 264 R CA 1.520 57.482 56.100 -0.231 0.000 0.970 264 R CB -0.851 29.279 30.300 -0.283 0.000 0.864 264 R HN 0.707 nan 8.270 nan 0.000 0.440 265 E N 0.618 120.718 120.200 -0.168 0.000 2.058 265 E HA -0.171 4.246 4.350 0.112 0.000 0.194 265 E C 1.329 177.765 176.600 -0.273 0.000 0.997 265 E CA 1.365 57.633 56.400 -0.220 0.000 0.801 265 E CB -0.144 29.390 29.700 -0.276 0.000 0.746 265 E HN 0.399 nan 8.360 nan 0.000 0.450 266 H N -0.252 118.762 119.070 -0.093 0.000 2.543 266 H HA 0.113 4.736 4.556 0.112 0.000 0.269 266 H C 0.224 175.508 175.328 -0.073 0.000 1.005 266 H CA 0.666 56.666 56.048 -0.080 0.000 1.146 266 H CB -0.531 29.178 29.762 -0.087 0.000 1.353 266 H HN 0.228 nan 8.280 nan 0.000 0.595 267 N N 0.745 119.440 118.700 -0.009 0.000 2.705 267 N HA -0.180 4.627 4.740 0.112 0.000 0.255 267 N C -0.839 174.663 175.510 -0.014 0.000 1.008 267 N CA 0.055 53.089 53.050 -0.027 0.000 0.742 267 N CB -1.015 37.457 38.487 -0.024 0.000 0.906 267 N HN 0.288 nan 8.380 nan 0.000 0.541 268 L N -0.679 120.533 121.223 -0.017 0.000 2.431 268 L HA 0.414 4.821 4.340 0.112 0.000 0.260 268 L C 0.578 177.436 176.870 -0.020 0.000 1.098 268 L CA -0.715 54.118 54.840 -0.013 0.000 0.800 268 L CB 0.800 42.854 42.059 -0.008 0.000 1.210 268 L HN 0.146 nan 8.230 nan 0.000 0.465 269 D N 0.032 120.431 120.400 -0.002 0.000 2.454 269 D HA 0.270 4.977 4.640 0.112 0.000 0.225 269 D C -0.681 175.639 176.300 0.033 0.000 1.081 269 D CA -0.213 53.791 54.000 0.007 0.000 0.864 269 D CB 0.719 41.525 40.800 0.011 0.000 1.040 269 D HN 0.534 nan 8.370 nan 0.000 0.517 270 T N 1.663 116.241 114.554 0.040 0.000 3.410 270 T HA 0.314 4.731 4.350 0.112 0.000 0.328 270 T C -2.059 172.703 174.700 0.104 0.000 1.567 270 T CA -1.416 60.741 62.100 0.096 0.000 1.626 270 T CB 1.259 70.188 68.868 0.101 0.000 0.939 270 T HN 0.099 nan 8.240 nan 0.000 0.656 271 P HA -0.114 nan 4.420 nan 0.000 0.217 271 P C 0.717 177.973 177.300 -0.073 0.000 1.150 271 P CA 1.071 64.113 63.100 -0.096 0.000 0.832 271 P CB -0.012 31.502 31.700 -0.310 0.000 0.787 272 Y N -0.407 119.958 120.300 0.108 0.000 2.220 272 Y HA -0.059 4.559 4.550 0.113 0.000 0.291 272 Y C 2.609 178.599 175.900 0.150 0.000 1.129 272 Y CA 0.473 58.643 58.100 0.117 0.000 1.161 272 Y CB -1.442 37.076 38.460 0.097 0.000 0.997 272 Y HN -0.162 nan 8.280 nan 0.000 0.522 273 L N 0.480 121.900 121.223 0.328 0.000 2.017 273 L HA -0.211 4.196 4.340 0.112 0.000 0.208 273 L C 1.584 178.657 176.870 0.338 0.000 1.073 273 L CA 2.009 57.029 54.840 0.300 0.000 0.745 273 L CB -0.721 41.501 42.059 0.272 0.000 0.894 273 L HN 0.070 nan 8.230 nan 0.000 0.432 274 D N -0.964 119.632 120.400 0.327 0.000 2.097 274 D HA -0.207 4.500 4.640 0.112 0.000 0.195 274 D C 2.237 178.669 176.300 0.219 0.000 0.989 274 D CA 1.978 56.203 54.000 0.375 0.000 0.827 274 D CB -0.662 40.327 40.800 0.315 0.000 0.966 274 D HN 0.552 nan 8.370 nan 0.000 0.456 275 T N -0.434 114.220 114.554 0.167 0.000 2.777 275 T HA -0.136 4.281 4.350 0.112 0.000 0.266 275 T C 2.084 176.914 174.700 0.217 0.000 1.040 275 T CA 0.697 62.877 62.100 0.133 0.000 1.141 275 T CB -0.367 68.588 68.868 0.146 0.000 0.868 275 T HN -0.054 nan 8.240 nan 0.000 0.444 276 I N 0.456 121.181 120.570 0.258 0.000 2.163 276 I HA -0.038 4.200 4.170 0.112 0.000 0.243 276 I C 2.242 178.485 176.117 0.210 0.000 1.085 276 I CA 1.410 62.865 61.300 0.259 0.000 1.347 276 I CB -0.766 37.369 38.000 0.224 0.000 1.044 276 I HN 0.395 nan 8.210 nan 0.000 0.408 277 Y N 1.103 121.447 120.300 0.073 0.000 2.181 277 Y HA -0.307 4.309 4.550 0.111 0.000 0.288 277 Y C 2.806 178.645 175.900 -0.101 0.000 1.146 277 Y CA 1.735 59.814 58.100 -0.036 0.000 1.164 277 Y CB -0.720 37.646 38.460 -0.155 0.000 0.982 277 Y HN 0.327 nan 8.280 nan 0.000 0.515 278 S N -0.492 115.016 115.700 -0.319 0.000 2.382 278 S HA -0.216 4.321 4.470 0.112 0.000 0.228 278 S C 1.913 176.288 174.600 -0.375 0.000 1.027 278 S CA 1.295 59.221 58.200 -0.458 0.000 0.991 278 S CB -1.371 61.616 63.200 -0.354 0.000 0.823 278 S HN 0.363 nan 8.310 nan 0.000 0.469 279 F N 1.276 121.150 119.950 -0.126 0.000 2.171 279 F HA 0.104 4.698 4.527 0.111 0.000 0.300 279 F C 2.165 177.923 175.800 -0.070 0.000 1.090 279 F CA 0.509 58.466 58.000 -0.071 0.000 1.293 279 F CB -0.668 38.317 39.000 -0.026 0.000 1.013 279 F HN 0.202 nan 8.300 nan 0.000 0.486 280 L N 0.237 121.499 121.223 0.065 0.000 1.994 280 L HA -0.179 4.228 4.340 0.112 0.000 0.208 280 L C 2.603 179.457 176.870 -0.026 0.000 1.071 280 L CA 1.712 56.568 54.840 0.026 0.000 0.745 280 L CB -1.155 40.919 42.059 0.026 0.000 0.892 280 L HN 0.071 nan 8.230 nan 0.000 0.431 281 R N 0.271 120.593 120.500 -0.295 0.000 2.091 281 R HA -0.126 4.281 4.340 0.112 0.000 0.238 281 R C 2.066 178.277 176.300 -0.149 0.000 1.136 281 R CA 1.899 57.804 56.100 -0.325 0.000 0.959 281 R CB -0.857 28.987 30.300 -0.760 0.000 0.856 281 R HN 0.261 nan 8.270 nan 0.000 0.437 282 A N -0.348 122.396 122.820 -0.126 0.000 1.930 282 A HA -0.147 4.240 4.320 0.112 0.000 0.217 282 A C 2.162 179.753 177.584 0.011 0.000 1.175 282 A CA 1.322 53.324 52.037 -0.058 0.000 0.627 282 A CB -0.959 18.011 19.000 -0.050 0.000 0.815 282 A HN 0.639 nan 8.150 nan 0.000 0.443 283 Y N 0.319 120.601 120.300 -0.030 0.000 2.114 283 Y HA -0.267 4.350 4.550 0.113 0.000 0.284 283 Y C 2.595 178.474 175.900 -0.035 0.000 1.143 283 Y CA 2.290 60.380 58.100 -0.016 0.000 1.135 283 Y CB -0.233 38.226 38.460 -0.003 0.000 0.980 283 Y HN 0.285 nan 8.280 nan 0.000 0.499 284 Q N 0.258 120.095 119.800 0.062 0.000 2.062 284 Q HA -0.298 4.109 4.340 0.112 0.000 0.209 284 Q C 2.228 178.143 176.000 -0.142 0.000 0.996 284 Q CA 2.199 57.976 55.803 -0.042 0.000 0.859 284 Q CB -0.590 28.165 28.738 0.029 0.000 0.920 284 Q HN 0.554 nan 8.270 nan 0.000 0.415 285 Q N 0.177 119.911 119.800 -0.109 0.000 2.226 285 Q HA -0.098 4.310 4.340 0.112 0.000 0.204 285 Q C 1.616 177.539 176.000 -0.129 0.000 0.975 285 Q CA 1.146 56.890 55.803 -0.099 0.000 0.866 285 Q CB -0.162 28.531 28.738 -0.074 0.000 0.915 285 Q HN 0.271 nan 8.270 nan 0.000 0.440 286 N N -0.272 118.316 118.700 -0.186 0.000 2.251 286 N HA -0.128 4.679 4.740 0.112 0.000 0.181 286 N C 1.421 176.785 175.510 -0.242 0.000 1.019 286 N CA 0.806 53.741 53.050 -0.191 0.000 0.862 286 N CB -0.008 38.368 38.487 -0.185 0.000 0.992 286 N HN 0.144 nan 8.380 nan 0.000 0.429 287 E N 0.566 120.524 120.200 -0.403 0.000 2.118 287 E HA -0.080 4.337 4.350 0.112 0.000 0.195 287 E C 0.698 177.181 176.600 -0.196 0.000 0.992 287 E CA 0.760 56.937 56.400 -0.372 0.000 0.804 287 E CB -0.651 28.715 29.700 -0.557 0.000 0.741 287 E HN 0.323 nan 8.360 nan 0.000 0.458 288 G N 0.000 108.702 108.800 -0.164 0.000 5.446 288 G HA2 0.000 4.027 3.960 0.112 0.000 0.244 288 G HA3 0.000 4.027 3.960 0.112 0.000 0.244 288 G CA 0.000 45.041 45.100 -0.099 0.000 0.502 288 G HN 0.000 nan 8.290 nan 0.000 0.925