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 3i1r_1_G DATA FIRST_RESID 1 DATA SEQUENCE SRVAKAPVVV PAGVDVKING QVITIKGKNG ELTRTLNDAV EVKHADNTLT DATA SEQUENCE FGPRDGYADG WAQAGTARAL LNSMVIGVTE GFTKKLQLVG VGYRAAVKGN DATA SEQUENCE VINLSLGFSH PVDHQLPAGI TAECPTQTEI VLKGADKQVI GQVAADLRAY DATA SEQUENCE RRPEPYKGKG VRYADEVVRT KEAKKK 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.561 174.600 -0.064 0.000 1.055 1 S CA 0.000 58.089 58.200 -0.186 0.000 1.107 1 S CB 0.000 62.877 63.200 -0.538 0.000 0.593 2 R N -0.401 120.048 120.500 -0.084 0.000 1.258 2 R HA -0.247 4.093 4.340 0.000 0.000 0.031 2 R C 1.521 177.824 176.300 0.005 0.000 0.958 2 R CA 2.171 58.248 56.100 -0.039 0.000 1.916 2 R CB -2.030 28.240 30.300 -0.050 0.000 0.240 2 R HN 0.679 nan 8.270 nan 0.000 0.707 3 V N 0.393 120.313 119.914 0.010 0.000 2.407 3 V HA 0.017 4.137 4.120 0.000 0.000 0.245 3 V C 2.306 178.422 176.094 0.037 0.000 1.041 3 V CA 2.530 64.838 62.300 0.012 0.000 1.040 3 V CB -0.226 31.591 31.823 -0.010 0.000 0.671 3 V HN 0.559 nan 8.190 nan 0.000 0.455 4 A N -0.481 122.395 122.820 0.094 0.000 1.970 4 A HA -0.066 4.254 4.320 0.000 0.000 0.216 4 A C 2.094 179.833 177.584 0.259 0.000 1.170 4 A CA 1.285 53.422 52.037 0.167 0.000 0.645 4 A CB -0.418 18.766 19.000 0.306 0.000 0.816 4 A HN 0.565 nan 8.150 nan 0.000 0.447 5 K N 0.304 120.845 120.400 0.235 0.000 2.555 5 K HA 0.173 4.493 4.320 0.000 0.000 0.193 5 K C 0.496 177.181 176.600 0.143 0.000 1.032 5 K CA 0.365 56.778 56.287 0.209 0.000 1.004 5 K CB -0.318 32.252 32.500 0.116 0.000 0.804 5 K HN 0.462 nan 8.250 nan 0.000 0.496 6 A N 2.669 125.568 122.820 0.132 0.000 2.304 6 A HA 0.322 4.642 4.320 0.000 0.000 0.301 6 A C -1.675 175.989 177.584 0.134 0.000 1.132 6 A CA -1.549 50.549 52.037 0.102 0.000 0.819 6 A CB 0.437 19.478 19.000 0.068 0.000 1.094 6 A HN -0.079 nan 8.150 nan 0.000 0.492 7 P HA 0.004 nan 4.420 nan 0.000 0.230 7 P C 0.753 178.122 177.300 0.116 0.000 1.291 7 P CA 1.668 64.822 63.100 0.089 0.000 0.702 7 P CB 0.306 32.039 31.700 0.057 0.000 0.903 8 V N -4.397 115.565 119.914 0.080 0.000 3.657 8 V HA -0.099 4.021 4.120 0.000 0.000 0.290 8 V C 0.100 176.220 176.094 0.044 0.000 1.859 8 V CA 0.638 62.989 62.300 0.084 0.000 1.170 8 V CB -0.613 31.298 31.823 0.147 0.000 0.910 8 V HN 0.316 nan 8.190 nan 0.000 0.387 9 V N 2.071 122.000 119.914 0.025 0.000 3.726 9 V HA -0.177 3.943 4.120 0.000 0.000 0.523 9 V C -0.211 175.886 176.094 0.005 0.000 0.682 9 V CA 1.354 63.661 62.300 0.012 0.000 2.072 9 V CB 0.270 32.103 31.823 0.017 0.000 2.478 9 V HN 1.865 nan 8.190 nan 0.000 0.514 10 V N 7.144 127.056 119.914 -0.003 0.000 2.240 10 V HA 0.615 4.735 4.120 0.000 0.000 0.265 10 V C -1.522 174.581 176.094 0.015 0.000 1.073 10 V CA -1.840 60.459 62.300 -0.002 0.000 0.857 10 V CB 0.862 32.670 31.823 -0.025 0.000 1.114 10 V HN 0.845 nan 8.190 nan 0.000 0.469 11 P HA 0.064 nan 4.420 nan 0.000 0.261 11 P C 0.571 177.880 177.300 0.016 0.000 1.165 11 P CA 0.895 64.001 63.100 0.010 0.000 0.759 11 P CB 0.352 32.053 31.700 0.001 0.000 0.772 12 A N 3.537 126.367 122.820 0.017 0.000 2.573 12 A HA 0.351 4.671 4.320 0.000 0.000 0.250 12 A C 1.571 179.164 177.584 0.014 0.000 1.049 12 A CA 1.081 53.129 52.037 0.019 0.000 0.767 12 A CB -1.225 17.784 19.000 0.014 0.000 0.965 12 A HN 0.877 nan 8.150 nan 0.000 0.514 13 G N 0.912 109.723 108.800 0.018 0.000 2.480 13 G HA2 0.020 3.980 3.960 0.000 0.000 0.193 13 G HA3 0.020 3.980 3.960 0.000 0.000 0.193 13 G C 0.416 175.326 174.900 0.018 0.000 1.004 13 G CA 0.335 45.444 45.100 0.014 0.000 0.696 13 G HN 2.132 nan 8.290 nan 0.000 0.478 14 V N 0.084 120.012 119.914 0.022 0.000 3.083 14 V HA 0.697 4.817 4.120 0.000 0.000 0.306 14 V C 1.269 177.388 176.094 0.041 0.000 1.077 14 V CA 0.568 62.884 62.300 0.027 0.000 1.073 14 V CB 1.739 33.576 31.823 0.023 0.000 1.081 14 V HN 0.369 nan 8.190 nan 0.000 0.474 15 D N 0.360 120.787 120.400 0.045 0.000 2.566 15 D HA -0.026 4.614 4.640 0.000 0.000 0.253 15 D C 0.335 176.692 176.300 0.096 0.000 0.992 15 D CA 0.997 55.031 54.000 0.057 0.000 0.940 15 D CB 0.504 41.329 40.800 0.041 0.000 1.095 15 D HN 0.766 nan 8.370 nan 0.000 0.480 16 V N 1.173 121.132 119.914 0.075 0.000 4.697 16 V HA -0.228 3.892 4.120 0.000 0.000 0.409 16 V C -0.182 175.984 176.094 0.120 0.000 0.683 16 V CA 0.674 63.022 62.300 0.080 0.000 1.630 16 V CB -1.664 30.189 31.823 0.051 0.000 1.964 16 V HN 0.455 nan 8.190 nan 0.000 0.478 17 K N 5.109 125.552 120.400 0.072 0.000 2.478 17 K HA 0.573 4.893 4.320 0.000 0.000 0.236 17 K C -0.176 176.453 176.600 0.048 0.000 1.021 17 K CA -0.660 55.664 56.287 0.061 0.000 1.010 17 K CB 1.116 33.639 32.500 0.039 0.000 1.331 17 K HN 0.712 nan 8.250 nan 0.000 0.470 18 I N 3.880 124.484 120.570 0.057 0.000 2.269 18 I HA 0.187 4.357 4.170 0.000 0.000 0.293 18 I C -0.832 175.298 176.117 0.022 0.000 1.106 18 I CA -0.426 60.894 61.300 0.033 0.000 1.248 18 I CB 0.151 38.166 38.000 0.024 0.000 1.444 18 I HN 0.521 nan 8.210 nan 0.000 0.497 19 N N 6.288 124.998 118.700 0.017 0.000 2.645 19 N HA 0.383 5.123 4.740 0.000 0.000 0.233 19 N C 0.599 176.114 175.510 0.009 0.000 1.058 19 N CA 0.786 53.843 53.050 0.012 0.000 0.942 19 N CB 0.786 39.279 38.487 0.011 0.000 1.210 19 N HN 0.963 nan 8.380 nan 0.000 0.512 20 G N 3.364 112.168 108.800 0.006 0.000 3.879 20 G HA2 -0.387 3.573 3.960 0.000 0.000 0.318 20 G HA3 -0.387 3.573 3.960 0.000 0.000 0.318 20 G C 0.543 175.445 174.900 0.004 0.000 1.344 20 G CA 0.777 45.880 45.100 0.005 0.000 1.024 20 G HN 0.583 nan 8.290 nan 0.000 0.681 21 Q N -0.241 119.562 119.800 0.005 0.000 2.149 21 Q HA 0.541 4.881 4.340 0.000 0.000 0.221 21 Q C -0.017 175.989 176.000 0.009 0.000 0.807 21 Q CA 0.416 56.221 55.803 0.004 0.000 1.000 21 Q CB 1.231 29.968 28.738 -0.003 0.000 1.157 21 Q HN 0.633 nan 8.270 nan 0.000 0.487 22 V N 2.077 121.998 119.914 0.012 0.000 2.250 22 V HA 0.358 4.478 4.120 0.000 0.000 0.268 22 V C -0.330 175.776 176.094 0.021 0.000 1.043 22 V CA -0.809 61.500 62.300 0.015 0.000 0.814 22 V CB 0.219 32.049 31.823 0.013 0.000 1.072 22 V HN 0.150 nan 8.190 nan 0.000 0.451 23 I N 3.028 123.615 120.570 0.028 0.000 2.692 23 I HA 0.297 4.467 4.170 0.000 0.000 0.284 23 I C 0.833 176.970 176.117 0.032 0.000 1.159 23 I CA 1.198 62.517 61.300 0.032 0.000 1.423 23 I CB 0.561 38.587 38.000 0.044 0.000 1.380 23 I HN 0.450 nan 8.210 nan 0.000 0.580 24 T N 6.904 121.477 114.554 0.032 0.000 2.879 24 T HA 0.664 5.014 4.350 0.000 0.000 0.290 24 T C -0.365 174.355 174.700 0.034 0.000 0.993 24 T CA -0.354 61.765 62.100 0.032 0.000 0.975 24 T CB 0.958 69.842 68.868 0.028 0.000 0.981 24 T HN 0.283 nan 8.240 nan 0.000 0.439 25 I N 4.273 124.865 120.570 0.035 0.000 2.497 25 I HA 0.371 4.541 4.170 0.000 0.000 0.284 25 I C -0.408 175.729 176.117 0.034 0.000 1.060 25 I CA -0.924 60.397 61.300 0.035 0.000 1.071 25 I CB 1.668 39.691 38.000 0.038 0.000 1.216 25 I HN 0.527 nan 8.210 nan 0.000 0.442 26 K N 4.703 125.121 120.400 0.030 0.000 2.345 26 K HA 0.885 5.206 4.320 0.000 0.000 0.255 26 K C -0.458 176.156 176.600 0.023 0.000 0.934 26 K CA -0.694 55.609 56.287 0.027 0.000 0.801 26 K CB 2.994 35.508 32.500 0.024 0.000 1.137 26 K HN 0.568 nan 8.250 nan 0.000 0.424 27 G N 1.226 110.037 108.800 0.019 0.000 3.222 27 G HA2 0.187 4.147 3.960 0.000 0.000 0.263 27 G HA3 0.187 4.147 3.960 0.000 0.000 0.263 27 G C 0.026 174.932 174.900 0.009 0.000 1.312 27 G CA -0.785 44.322 45.100 0.013 0.000 0.934 27 G HN 0.688 nan 8.290 nan 0.000 0.577 28 K N -0.084 120.318 120.400 0.004 0.000 1.974 28 K HA -0.290 4.030 4.320 0.000 0.000 0.233 28 K C 1.702 178.305 176.600 0.005 0.000 1.017 28 K CA 2.654 58.943 56.287 0.002 0.000 1.030 28 K CB -0.683 31.814 32.500 -0.005 0.000 0.728 28 K HN 0.688 nan 8.250 nan 0.000 0.455 29 N N -1.976 116.726 118.700 0.004 0.000 2.607 29 N HA 0.198 4.938 4.740 0.000 0.000 0.284 29 N C -0.265 175.255 175.510 0.017 0.000 1.365 29 N CA 0.090 53.146 53.050 0.010 0.000 0.862 29 N CB -0.245 38.248 38.487 0.010 0.000 1.107 29 N HN 0.441 nan 8.380 nan 0.000 0.463 30 G N -0.129 108.686 108.800 0.025 0.000 3.129 30 G HA2 -0.253 3.707 3.960 0.000 0.000 0.304 30 G HA3 -0.253 3.707 3.960 0.000 0.000 0.304 30 G C -0.441 174.478 174.900 0.032 0.000 0.679 30 G CA 0.303 45.425 45.100 0.036 0.000 0.812 30 G HN 0.893 nan 8.290 nan 0.000 0.409 31 E N 2.922 123.142 120.200 0.033 0.000 1.954 31 E HA 0.329 4.679 4.350 0.000 0.000 0.272 31 E C 1.705 178.323 176.600 0.030 0.000 1.170 31 E CA 0.250 56.667 56.400 0.028 0.000 1.101 31 E CB -0.559 29.157 29.700 0.026 0.000 1.076 31 E HN 0.941 nan 8.360 nan 0.000 0.449 32 L N 1.556 122.796 121.223 0.029 0.000 5.649 32 L HA -0.438 3.902 4.340 0.000 0.000 0.053 32 L C 0.452 177.344 176.870 0.038 0.000 2.365 32 L CA 2.154 57.012 54.840 0.031 0.000 1.747 32 L CB -2.425 39.650 42.059 0.026 0.000 2.675 32 L HN 0.875 nan 8.230 nan 0.000 0.926 33 T N -3.522 111.053 114.554 0.034 0.000 2.922 33 T HA 0.375 4.725 4.350 0.000 0.000 0.419 33 T C -1.206 173.514 174.700 0.033 0.000 1.272 33 T CA -0.636 61.486 62.100 0.036 0.000 0.996 33 T CB -0.221 68.677 68.868 0.049 0.000 1.558 33 T HN 1.145 nan 8.240 nan 0.000 0.428 34 R N 1.361 121.878 120.500 0.027 0.000 2.574 34 R HA 0.855 5.195 4.340 0.000 0.000 0.288 34 R C -0.537 175.777 176.300 0.022 0.000 1.004 34 R CA -0.779 55.336 56.100 0.026 0.000 0.895 34 R CB 1.315 31.628 30.300 0.021 0.000 1.191 34 R HN 0.946 nan 8.270 nan 0.000 0.444 35 T N 0.173 114.742 114.554 0.025 0.000 2.807 35 T HA 0.651 5.001 4.350 0.000 0.000 0.277 35 T C -0.308 174.402 174.700 0.017 0.000 1.006 35 T CA -0.983 61.129 62.100 0.019 0.000 1.006 35 T CB 1.310 70.191 68.868 0.021 0.000 1.274 35 T HN 0.225 nan 8.240 nan 0.000 0.569 36 L N 1.352 122.580 121.223 0.009 0.000 2.370 36 L HA 0.629 4.969 4.340 0.000 0.000 0.266 36 L C -0.696 176.172 176.870 -0.003 0.000 1.002 36 L CA -0.643 54.199 54.840 0.003 0.000 0.818 36 L CB 2.098 44.154 42.059 -0.005 0.000 1.325 36 L HN 0.763 nan 8.230 nan 0.000 0.418 37 N N 0.224 118.919 118.700 -0.007 0.000 3.100 37 N HA 0.644 5.384 4.740 0.000 0.000 0.344 37 N C -0.150 175.325 175.510 -0.060 0.000 1.413 37 N CA -0.521 52.515 53.050 -0.023 0.000 0.752 37 N CB 1.396 39.886 38.487 0.004 0.000 1.519 37 N HN 0.600 nan 8.380 nan 0.000 0.620 38 D N -1.921 118.415 120.400 -0.107 0.000 2.617 38 D HA 0.129 4.769 4.640 0.000 0.000 0.124 38 D C 0.038 176.124 176.300 -0.356 0.000 1.490 38 D CA -0.045 53.843 54.000 -0.186 0.000 1.487 38 D CB -0.309 40.381 40.800 -0.183 0.000 1.992 38 D HN 0.385 nan 8.370 nan 0.000 0.237 39 A N 1.087 123.633 122.820 -0.457 0.000 2.577 39 A HA 0.538 4.858 4.320 0.000 0.000 0.280 39 A C 0.289 177.696 177.584 -0.295 0.000 1.331 39 A CA -0.064 51.522 52.037 -0.751 0.000 0.935 39 A CB -0.095 18.447 19.000 -0.765 0.000 1.082 39 A HN 0.314 nan 8.150 nan 0.000 0.525 40 V N 0.070 119.882 119.914 -0.170 0.000 2.588 40 V HA 0.614 4.734 4.120 0.000 0.000 0.304 40 V C -0.766 175.310 176.094 -0.030 0.000 1.042 40 V CA -0.690 61.565 62.300 -0.076 0.000 0.877 40 V CB 1.781 33.593 31.823 -0.018 0.000 0.996 40 V HN 0.549 nan 8.190 nan 0.000 0.425 41 E N 5.223 125.403 120.200 -0.032 0.000 2.156 41 E HA 0.637 4.987 4.350 0.000 0.000 0.279 41 E C -1.320 175.252 176.600 -0.047 0.000 0.965 41 E CA -0.703 55.678 56.400 -0.031 0.000 0.789 41 E CB 2.096 31.772 29.700 -0.040 0.000 1.098 41 E HN 0.723 nan 8.360 nan 0.000 0.397 42 V N 3.469 123.334 119.914 -0.083 0.000 2.628 42 V HA 0.515 4.635 4.120 0.000 0.000 0.306 42 V C -1.301 174.678 176.094 -0.193 0.000 1.045 42 V CA -0.619 61.538 62.300 -0.239 0.000 0.905 42 V CB 1.576 33.219 31.823 -0.299 0.000 0.997 42 V HN 0.790 nan 8.190 nan 0.000 0.436 43 K N 4.791 125.049 120.400 -0.238 0.000 2.427 43 K HA 0.456 4.776 4.320 0.000 0.000 0.252 43 K C -0.145 176.387 176.600 -0.114 0.000 0.931 43 K CA -0.792 55.422 56.287 -0.122 0.000 0.793 43 K CB 1.933 34.385 32.500 -0.081 0.000 1.211 43 K HN 0.811 nan 8.250 nan 0.000 0.426 44 H N 2.123 121.124 119.070 -0.114 0.000 2.716 44 H HA 0.280 4.836 4.556 0.000 0.000 0.327 44 H C -0.061 175.224 175.328 -0.070 0.000 1.135 44 H CA 1.529 57.520 56.048 -0.094 0.000 1.611 44 H CB 0.101 29.824 29.762 -0.065 0.000 1.596 44 H HN 0.800 nan 8.280 nan 0.000 0.725 45 A N 1.208 124.235 122.820 0.345 0.000 2.476 45 A HA -0.167 4.153 4.320 0.000 0.000 0.685 45 A C 0.301 177.994 177.584 0.181 0.000 0.352 45 A CA 1.264 53.387 52.037 0.144 0.000 0.377 45 A CB -1.355 17.678 19.000 0.056 0.000 3.923 45 A HN 1.081 nan 8.150 nan 0.000 0.549 46 D N -0.494 119.960 120.400 0.090 0.000 4.136 46 D HA -0.176 4.464 4.640 0.000 0.000 0.291 46 D C 0.166 176.539 176.300 0.121 0.000 2.238 46 D CA 1.248 55.293 54.000 0.075 0.000 1.141 46 D CB -0.479 40.353 40.800 0.053 0.000 1.027 46 D HN 0.934 nan 8.370 nan 0.000 1.223 47 N N -0.046 118.701 118.700 0.080 0.000 2.378 47 N HA 0.152 4.892 4.740 0.000 0.000 0.243 47 N C -0.306 175.230 175.510 0.043 0.000 1.137 47 N CA 0.630 53.728 53.050 0.081 0.000 0.862 47 N CB 0.253 38.768 38.487 0.048 0.000 1.116 47 N HN 0.489 nan 8.380 nan 0.000 0.499 48 T N -3.155 111.413 114.554 0.024 0.000 2.841 48 T HA 0.647 4.997 4.350 0.000 0.000 0.296 48 T C -0.647 173.967 174.700 -0.144 0.000 1.166 48 T CA -0.831 61.247 62.100 -0.037 0.000 1.007 48 T CB 1.720 70.586 68.868 -0.003 0.000 1.253 48 T HN -0.126 nan 8.240 nan 0.000 0.511 49 L N 1.624 122.756 121.223 -0.152 0.000 2.365 49 L HA 0.747 5.088 4.340 0.000 0.000 0.273 49 L C -0.325 176.393 176.870 -0.252 0.000 1.000 49 L CA -0.880 53.789 54.840 -0.285 0.000 0.819 49 L CB 2.427 44.298 42.059 -0.314 0.000 1.284 49 L HN 1.131 nan 8.230 nan 0.000 0.418 50 T N -0.879 113.443 114.554 -0.387 0.000 2.881 50 T HA 0.654 5.004 4.350 0.000 0.000 0.290 50 T C -0.756 173.700 174.700 -0.407 0.000 1.000 50 T CA -0.590 61.370 62.100 -0.233 0.000 0.978 50 T CB 1.222 70.051 68.868 -0.065 0.000 0.997 50 T HN 0.131 nan 8.240 nan 0.000 0.443 51 F N 0.908 120.856 119.950 -0.003 0.000 2.458 51 F HA 0.836 5.363 4.527 0.000 0.000 0.330 51 F C 0.992 176.754 175.800 -0.064 0.000 1.082 51 F CA -0.562 57.419 58.000 -0.031 0.000 0.995 51 F CB 2.306 41.297 39.000 -0.015 0.000 1.170 51 F HN 1.062 nan 8.300 nan 0.000 0.478 52 G N 1.204 110.004 108.800 0.001 0.000 2.690 52 G HA2 0.622 4.582 3.960 0.000 0.000 0.291 52 G HA3 0.622 4.582 3.960 0.000 0.000 0.291 52 G C -3.045 171.605 174.900 -0.417 0.000 1.403 52 G CA -1.663 43.270 45.100 -0.278 0.000 0.864 52 G HN 0.267 nan 8.290 nan 0.000 0.480 53 P HA 0.131 nan 4.420 nan 0.000 0.304 53 P C -0.348 176.793 177.300 -0.265 0.000 1.332 53 P CA 0.148 62.865 63.100 -0.638 0.000 0.807 53 P CB 0.383 31.507 31.700 -0.959 0.000 1.545 54 R N -0.695 119.732 120.500 -0.122 0.000 3.025 54 R HA 0.184 4.524 4.340 0.000 0.000 0.235 54 R C -1.464 174.877 176.300 0.069 0.000 1.493 54 R CA -0.310 55.804 56.100 0.024 0.000 0.923 54 R CB -1.431 28.955 30.300 0.144 0.000 1.467 54 R HN 0.125 nan 8.270 nan 0.000 0.395 55 D N 1.346 121.739 120.400 -0.011 0.000 2.515 55 D HA 0.326 4.966 4.640 0.000 0.000 0.230 55 D C 1.435 177.669 176.300 -0.109 0.000 1.181 55 D CA 2.745 56.728 54.000 -0.027 0.000 0.875 55 D CB 0.606 41.393 40.800 -0.022 0.000 1.213 55 D HN 0.785 nan 8.370 nan 0.000 0.478 56 G N 0.630 109.348 108.800 -0.136 0.000 2.234 56 G HA2 -0.254 3.706 3.960 0.000 0.000 0.235 56 G HA3 -0.254 3.706 3.960 0.000 0.000 0.235 56 G C -0.055 174.628 174.900 -0.362 0.000 0.997 56 G CA -0.000 44.929 45.100 -0.285 0.000 0.623 56 G HN 0.485 nan 8.290 nan 0.000 0.514 57 Y N -0.059 120.231 120.300 -0.016 0.000 2.393 57 Y HA 0.621 5.171 4.550 0.000 0.000 0.341 57 Y C 1.188 177.087 175.900 -0.001 0.000 0.988 57 Y CA -0.369 57.723 58.100 -0.013 0.000 1.078 57 Y CB 2.131 40.574 38.460 -0.028 0.000 1.203 57 Y HN 0.167 nan 8.280 nan 0.000 0.453 58 A N 1.166 124.096 122.820 0.183 0.000 1.997 58 A HA -0.021 4.299 4.320 0.000 0.000 0.212 58 A C 1.146 178.805 177.584 0.124 0.000 1.178 58 A CA 0.980 53.092 52.037 0.125 0.000 0.698 58 A CB -0.331 18.724 19.000 0.093 0.000 0.842 58 A HN 0.900 nan 8.150 nan 0.000 0.458 59 D N 0.906 121.370 120.400 0.106 0.000 2.371 59 D HA 0.190 4.830 4.640 0.000 0.000 0.221 59 D C 1.250 177.601 176.300 0.084 0.000 0.986 59 D CA 0.594 54.642 54.000 0.081 0.000 0.899 59 D CB -0.428 40.394 40.800 0.037 0.000 0.902 59 D HN 0.421 nan 8.370 nan 0.000 0.530 60 G N -0.977 107.860 108.800 0.062 0.000 2.460 60 G HA2 0.019 3.979 3.960 0.000 0.000 0.230 60 G HA3 0.019 3.979 3.960 0.000 0.000 0.230 60 G C 0.056 174.991 174.900 0.059 0.000 1.248 60 G CA 0.125 45.195 45.100 -0.050 0.000 0.863 60 G HN 0.488 nan 8.290 nan 0.000 0.549 61 W N -0.478 120.839 121.300 0.029 0.000 0.273 61 W HA -0.352 4.308 4.660 0.000 0.000 0.213 61 W C 2.464 178.979 176.519 -0.006 0.000 0.911 61 W CA 1.619 58.974 57.345 0.017 0.000 0.334 61 W CB -1.685 27.786 29.460 0.019 0.000 1.902 61 W HN 0.894 nan 8.180 nan 0.000 1.004 62 A N -0.208 122.776 122.820 0.272 0.000 1.869 62 A HA -0.343 3.977 4.320 0.000 0.000 0.218 62 A C 1.706 179.327 177.584 0.062 0.000 1.203 62 A CA 2.692 54.804 52.037 0.126 0.000 0.638 62 A CB -1.106 17.947 19.000 0.089 0.000 0.831 62 A HN 0.557 nan 8.150 nan 0.000 0.450 63 Q N -0.826 118.993 119.800 0.032 0.000 2.124 63 Q HA -0.129 4.211 4.340 0.000 0.000 0.202 63 Q C 2.449 178.427 176.000 -0.035 0.000 0.977 63 Q CA 1.674 57.462 55.803 -0.023 0.000 0.850 63 Q CB -0.779 27.921 28.738 -0.063 0.000 0.901 63 Q HN 0.698 nan 8.270 nan 0.000 0.429 64 A N 0.894 123.707 122.820 -0.011 0.000 1.898 64 A HA -0.058 4.262 4.320 0.000 0.000 0.216 64 A C 2.368 179.910 177.584 -0.071 0.000 1.181 64 A CA 1.689 53.716 52.037 -0.016 0.000 0.620 64 A CB -1.165 17.839 19.000 0.006 0.000 0.819 64 A HN 0.435 nan 8.150 nan 0.000 0.442 65 G N -0.003 108.812 108.800 0.024 0.000 2.599 65 G HA2 -0.378 3.582 3.960 0.000 0.000 0.219 65 G HA3 -0.378 3.582 3.960 0.000 0.000 0.219 65 G C 1.857 176.683 174.900 -0.124 0.000 1.193 65 G CA 2.909 47.999 45.100 -0.018 0.000 0.778 65 G HN 0.758 nan 8.290 nan 0.000 0.589 66 T N -0.059 114.435 114.554 -0.100 0.000 2.622 66 T HA 0.042 4.392 4.350 0.000 0.000 0.266 66 T C 2.611 177.190 174.700 -0.201 0.000 1.047 66 T CA 2.524 64.553 62.100 -0.117 0.000 1.159 66 T CB -0.848 67.974 68.868 -0.076 0.000 0.863 66 T HN 0.644 nan 8.240 nan 0.000 0.422 67 A N 2.911 125.594 122.820 -0.228 0.000 1.896 67 A HA -0.255 4.065 4.320 0.000 0.000 0.220 67 A C 2.491 179.629 177.584 -0.743 0.000 1.206 67 A CA 2.564 54.413 52.037 -0.312 0.000 0.647 67 A CB -1.048 17.859 19.000 -0.155 0.000 0.828 67 A HN 0.442 nan 8.150 nan 0.000 0.455 68 R N -0.146 119.596 120.500 -1.264 0.000 2.136 68 R HA -0.228 4.112 4.340 0.000 0.000 0.242 68 R C 2.373 178.386 176.300 -0.478 0.000 1.131 68 R CA 2.432 57.755 56.100 -1.294 0.000 0.937 68 R CB -1.458 28.460 30.300 -0.638 0.000 0.863 68 R HN 0.540 nan 8.270 nan 0.000 0.435 69 A N 0.719 123.369 122.820 -0.283 0.000 1.908 69 A HA -0.122 4.198 4.320 0.000 0.000 0.218 69 A C 2.630 180.165 177.584 -0.081 0.000 1.181 69 A CA 1.533 53.494 52.037 -0.126 0.000 0.627 69 A CB -0.568 18.378 19.000 -0.089 0.000 0.818 69 A HN 0.344 nan 8.150 nan 0.000 0.445 70 L N -0.719 120.442 121.223 -0.104 0.000 1.961 70 L HA -0.171 4.169 4.340 0.000 0.000 0.210 70 L C 2.468 179.342 176.870 0.006 0.000 1.072 70 L CA 0.882 55.697 54.840 -0.042 0.000 0.749 70 L CB -0.599 41.432 42.059 -0.048 0.000 0.889 70 L HN 0.283 nan 8.230 nan 0.000 0.432 71 L N 0.112 121.341 121.223 0.011 0.000 2.129 71 L HA -0.278 4.062 4.340 0.000 0.000 0.212 71 L C 2.224 179.153 176.870 0.099 0.000 1.087 71 L CA 1.844 56.752 54.840 0.114 0.000 0.757 71 L CB -1.618 40.640 42.059 0.331 0.000 0.896 71 L HN 0.520 nan 8.230 nan 0.000 0.434 72 N N -0.299 118.436 118.700 0.058 0.000 2.039 72 N HA -0.193 4.547 4.740 0.000 0.000 0.193 72 N C 1.931 177.489 175.510 0.081 0.000 1.044 72 N CA 1.669 54.756 53.050 0.063 0.000 0.847 72 N CB 0.159 38.667 38.487 0.036 0.000 1.030 72 N HN 0.347 nan 8.380 nan 0.000 0.422 73 S N -0.176 115.589 115.700 0.108 0.000 2.507 73 S HA -0.076 4.394 4.470 0.000 0.000 0.235 73 S C 1.841 176.601 174.600 0.267 0.000 0.988 73 S CA 0.602 58.940 58.200 0.230 0.000 0.944 73 S CB -0.232 63.116 63.200 0.245 0.000 0.762 73 S HN 0.339 nan 8.310 nan 0.000 0.526 74 M N 0.626 120.318 119.600 0.153 0.000 2.115 74 M HA 0.019 4.499 4.480 0.000 0.000 0.261 74 M C 2.269 178.625 176.300 0.094 0.000 1.079 74 M CA 1.109 56.490 55.300 0.136 0.000 1.143 74 M CB -0.694 31.961 32.600 0.091 0.000 1.332 74 M HN 0.206 nan 8.290 nan 0.000 0.421 75 V N 1.353 121.305 119.914 0.064 0.000 2.215 75 V HA -0.359 3.761 4.120 0.000 0.000 0.249 75 V C 2.279 178.371 176.094 -0.004 0.000 1.054 75 V CA 2.508 64.826 62.300 0.030 0.000 1.012 75 V CB -0.677 31.162 31.823 0.027 0.000 0.639 75 V HN 0.530 nan 8.190 nan 0.000 0.448 76 I N 0.017 120.573 120.570 -0.024 0.000 2.229 76 I HA -0.293 3.877 4.170 0.000 0.000 0.250 76 I C 2.185 178.170 176.117 -0.219 0.000 1.096 76 I CA 2.056 63.285 61.300 -0.118 0.000 1.358 76 I CB -0.677 37.240 38.000 -0.138 0.000 1.047 76 I HN 0.399 nan 8.210 nan 0.000 0.422 77 G N 0.426 109.153 108.800 -0.122 0.000 2.511 77 G HA2 -0.289 3.671 3.960 0.000 0.000 0.216 77 G HA3 -0.289 3.671 3.960 0.000 0.000 0.216 77 G C 1.433 176.307 174.900 -0.042 0.000 1.218 77 G CA 1.613 46.672 45.100 -0.068 0.000 0.788 77 G HN 0.465 nan 8.290 nan 0.000 0.560 78 V N -0.690 119.228 119.914 0.006 0.000 3.383 78 V HA 0.073 4.193 4.120 0.000 0.000 0.272 78 V C 1.805 177.889 176.094 -0.017 0.000 1.181 78 V CA 1.816 64.120 62.300 0.007 0.000 1.171 78 V CB -1.003 30.832 31.823 0.020 0.000 0.800 78 V HN 0.313 nan 8.190 nan 0.000 0.515 79 T N -0.970 113.553 114.554 -0.050 0.000 3.556 79 T HA 0.105 4.455 4.350 0.000 0.000 0.204 79 T C 1.567 176.219 174.700 -0.079 0.000 0.896 79 T CA 0.366 62.434 62.100 -0.054 0.000 1.380 79 T CB -0.019 68.817 68.868 -0.053 0.000 1.584 79 T HN 0.274 nan 8.240 nan 0.000 0.411 80 E N 1.094 121.219 120.200 -0.124 0.000 2.118 80 E HA 0.044 4.394 4.350 0.000 0.000 0.195 80 E C 1.001 177.510 176.600 -0.153 0.000 0.992 80 E CA 1.182 57.499 56.400 -0.138 0.000 0.804 80 E CB -0.448 29.148 29.700 -0.175 0.000 0.741 80 E HN 0.655 nan 8.360 nan 0.000 0.458 81 G N -0.316 108.351 108.800 -0.222 0.000 2.699 81 G HA2 -0.218 3.742 3.960 0.000 0.000 0.686 81 G HA3 -0.218 3.742 3.960 0.000 0.000 0.686 81 G C -0.795 173.950 174.900 -0.260 0.000 1.301 81 G CA -0.322 44.681 45.100 -0.162 0.000 0.816 81 G HN 0.101 nan 8.290 nan 0.000 0.595 82 F N 1.078 121.038 119.950 0.017 0.000 2.492 82 F HA 0.717 5.244 4.527 0.000 0.000 0.327 82 F C 1.605 177.420 175.800 0.024 0.000 1.079 82 F CA 0.212 58.224 58.000 0.019 0.000 0.967 82 F CB 1.942 40.954 39.000 0.020 0.000 1.169 82 F HN 0.938 nan 8.300 nan 0.000 0.472 83 T N 0.190 114.937 114.554 0.322 0.000 2.887 83 T HA 0.519 4.869 4.350 0.000 0.000 0.371 83 T C -0.052 174.738 174.700 0.151 0.000 1.126 83 T CA -0.004 62.205 62.100 0.181 0.000 1.043 83 T CB 0.978 69.939 68.868 0.153 0.000 1.362 83 T HN 0.784 nan 8.240 nan 0.000 0.525 84 K N -1.479 118.995 120.400 0.123 0.000 5.571 84 K HA 0.148 4.468 4.320 0.000 0.000 0.766 84 K C -1.600 175.070 176.600 0.118 0.000 0.871 84 K CA -0.823 55.534 56.287 0.117 0.000 1.064 84 K CB -0.487 32.069 32.500 0.095 0.000 2.068 84 K HN 0.774 nan 8.250 nan 0.000 1.039 85 K N 0.821 121.273 120.400 0.088 0.000 3.933 85 K HA -0.069 4.251 4.320 0.000 0.000 0.967 85 K C -1.575 175.056 176.600 0.051 0.000 1.441 85 K CA 0.318 56.645 56.287 0.067 0.000 1.269 85 K CB -1.046 31.499 32.500 0.074 0.000 3.036 85 K HN 0.384 nan 8.250 nan 0.000 0.179 86 L N 2.555 123.775 121.223 -0.005 0.000 2.333 86 L HA 0.560 4.900 4.340 0.000 0.000 0.269 86 L C 0.110 176.964 176.870 -0.028 0.000 1.010 86 L CA -0.406 54.394 54.840 -0.067 0.000 0.818 86 L CB 1.575 43.538 42.059 -0.160 0.000 1.306 86 L HN 0.475 nan 8.230 nan 0.000 0.430 87 Q N 1.678 121.464 119.800 -0.024 0.000 2.323 87 Q HA 0.773 5.113 4.340 0.000 0.000 0.271 87 Q C -1.435 174.573 176.000 0.013 0.000 1.048 87 Q CA -0.822 54.983 55.803 0.004 0.000 0.792 87 Q CB 2.185 30.935 28.738 0.020 0.000 1.280 87 Q HN 0.497 nan 8.270 nan 0.000 0.441 88 L N 1.535 122.779 121.223 0.035 0.000 2.375 88 L HA 0.698 5.038 4.340 0.000 0.000 0.271 88 L C -0.415 176.527 176.870 0.120 0.000 1.107 88 L CA -1.251 53.642 54.840 0.089 0.000 0.806 88 L CB 1.081 43.202 42.059 0.103 0.000 1.146 88 L HN 0.449 nan 8.230 nan 0.000 0.447 89 V N 0.997 121.023 119.914 0.185 0.000 2.569 89 V HA 0.877 4.997 4.120 0.000 0.000 0.301 89 V C 0.111 176.181 176.094 -0.041 0.000 1.044 89 V CA -0.254 62.091 62.300 0.074 0.000 0.874 89 V CB 1.476 33.329 31.823 0.050 0.000 1.002 89 V HN 1.073 nan 8.190 nan 0.000 0.424 90 G N 2.703 111.370 108.800 -0.222 0.000 2.402 90 G HA2 0.217 4.177 3.960 0.000 0.000 0.666 90 G HA3 0.217 4.177 3.960 0.000 0.000 0.666 90 G C -0.826 173.723 174.900 -0.585 0.000 1.402 90 G CA -0.295 44.510 45.100 -0.492 0.000 0.920 90 G HN 1.492 nan 8.290 nan 0.000 0.651 91 V N 1.713 121.372 119.914 -0.424 0.000 2.644 91 V HA 0.374 4.494 4.120 0.000 0.000 0.303 91 V C 1.609 177.544 176.094 -0.266 0.000 1.058 91 V CA 2.249 64.383 62.300 -0.277 0.000 1.228 91 V CB 0.290 31.997 31.823 -0.194 0.000 0.861 91 V HN 2.875 nan 8.190 nan 0.000 0.484 92 G N 5.339 114.068 108.800 -0.119 0.000 2.370 92 G HA2 -0.312 3.648 3.960 0.000 0.000 0.293 92 G HA3 -0.312 3.648 3.960 0.000 0.000 0.293 92 G C 0.116 175.096 174.900 0.133 0.000 0.992 92 G CA 1.017 46.109 45.100 -0.013 0.000 1.247 92 G HN 0.977 nan 8.290 nan 0.000 0.505 93 Y N 0.026 120.290 120.300 -0.060 0.000 2.333 93 Y HA 0.207 4.757 4.550 0.000 0.000 0.287 93 Y C 1.852 177.717 175.900 -0.058 0.000 1.149 93 Y CA -0.002 58.054 58.100 -0.073 0.000 1.193 93 Y CB 0.292 38.710 38.460 -0.071 0.000 1.175 93 Y HN 0.529 nan 8.280 nan 0.000 0.518 94 R N 1.363 121.940 120.500 0.128 0.000 1.532 94 R HA -0.192 4.148 4.340 0.000 0.000 0.381 94 R C -1.492 174.814 176.300 0.010 0.000 1.305 94 R CA 0.337 56.467 56.100 0.049 0.000 1.279 94 R CB -0.666 29.656 30.300 0.036 0.000 3.596 94 R HN 0.390 nan 8.270 nan 0.000 0.477 95 A N 3.304 126.125 122.820 0.002 0.000 2.309 95 A HA 0.909 5.229 4.320 0.000 0.000 0.317 95 A C 0.138 177.721 177.584 -0.003 0.000 1.134 95 A CA 0.173 52.202 52.037 -0.014 0.000 0.866 95 A CB 1.803 20.793 19.000 -0.017 0.000 1.329 95 A HN 1.070 nan 8.150 nan 0.000 0.477 96 A N -1.501 121.317 122.820 -0.002 0.000 1.878 96 A HA 0.609 4.929 4.320 0.000 0.000 0.188 96 A C 0.159 177.748 177.584 0.009 0.000 2.104 96 A CA 0.818 52.857 52.037 0.003 0.000 1.140 96 A CB -0.336 18.665 19.000 0.000 0.000 1.057 96 A HN 1.960 nan 8.150 nan 0.000 0.646 97 V N 0.907 120.828 119.914 0.011 0.000 3.444 97 V HA -0.120 4.000 4.120 0.000 0.000 0.446 97 V C -0.706 175.395 176.094 0.012 0.000 0.680 97 V CA 0.995 63.305 62.300 0.016 0.000 1.936 97 V CB -1.679 30.156 31.823 0.020 0.000 2.391 97 V HN 0.644 nan 8.190 nan 0.000 0.491 98 K N 3.351 123.758 120.400 0.010 0.000 2.901 98 K HA 0.597 4.917 4.320 0.000 0.000 0.199 98 K C 0.880 177.483 176.600 0.006 0.000 1.140 98 K CA 0.213 56.505 56.287 0.007 0.000 1.030 98 K CB 1.356 33.859 32.500 0.005 0.000 1.437 98 K HN 1.214 nan 8.250 nan 0.000 0.552 99 G N 2.339 111.144 108.800 0.007 0.000 2.601 99 G HA2 -0.295 3.665 3.960 0.000 0.000 0.233 99 G HA3 -0.295 3.665 3.960 0.000 0.000 0.233 99 G C -0.051 174.852 174.900 0.006 0.000 1.896 99 G CA 0.068 45.171 45.100 0.005 0.000 1.514 99 G HN 0.539 nan 8.290 nan 0.000 0.512 100 N N -0.142 118.559 118.700 0.001 0.000 2.305 100 N HA 0.446 5.186 4.740 0.000 0.000 0.248 100 N C -0.366 175.139 175.510 -0.010 0.000 1.290 100 N CA 0.674 53.723 53.050 -0.002 0.000 0.873 100 N CB 1.367 39.849 38.487 -0.008 0.000 1.261 100 N HN 1.195 nan 8.380 nan 0.000 0.504 101 V N -0.629 119.284 119.914 -0.002 0.000 2.447 101 V HA 0.499 4.619 4.120 0.000 0.000 0.292 101 V C 0.132 176.239 176.094 0.022 0.000 1.021 101 V CA -1.022 61.278 62.300 -0.001 0.000 0.850 101 V CB 1.138 32.956 31.823 -0.008 0.000 1.005 101 V HN 0.103 nan 8.190 nan 0.000 0.426 102 I N 4.558 125.160 120.570 0.053 0.000 2.471 102 I HA 0.088 4.258 4.170 0.000 0.000 0.294 102 I C 0.863 176.998 176.117 0.030 0.000 1.123 102 I CA 0.386 61.720 61.300 0.057 0.000 1.336 102 I CB -0.066 37.994 38.000 0.100 0.000 1.430 102 I HN 0.754 nan 8.210 nan 0.000 0.533 103 N N 7.793 126.496 118.700 0.006 0.000 2.497 103 N HA 0.282 5.022 4.740 0.000 0.000 0.268 103 N C -1.110 174.374 175.510 -0.043 0.000 1.171 103 N CA 0.094 53.133 53.050 -0.017 0.000 0.948 103 N CB 0.909 39.390 38.487 -0.010 0.000 1.069 103 N HN 0.445 nan 8.380 nan 0.000 0.460 104 L N 1.319 122.489 121.223 -0.089 0.000 2.388 104 L HA 0.295 4.635 4.340 0.000 0.000 0.264 104 L C 0.006 176.796 176.870 -0.133 0.000 0.998 104 L CA -0.667 54.097 54.840 -0.126 0.000 0.817 104 L CB 2.036 43.973 42.059 -0.203 0.000 1.338 104 L HN 0.408 nan 8.230 nan 0.000 0.414 105 S N 2.961 118.585 115.700 -0.127 0.000 2.516 105 S HA 0.547 5.017 4.470 0.000 0.000 0.268 105 S C -0.350 174.110 174.600 -0.234 0.000 1.251 105 S CA -0.440 57.687 58.200 -0.123 0.000 1.153 105 S CB 0.088 63.261 63.200 -0.045 0.000 1.009 105 S HN 0.550 nan 8.310 nan 0.000 0.479 106 L N 4.139 125.139 121.223 -0.371 0.000 3.096 106 L HA 0.417 4.757 4.340 0.000 0.000 0.247 106 L C 1.370 177.671 176.870 -0.948 0.000 1.321 106 L CA -0.289 54.068 54.840 -0.805 0.000 1.044 106 L CB 0.252 41.937 42.059 -0.623 0.000 1.434 106 L HN 0.883 nan 8.230 nan 0.000 0.533 107 G N -0.428 108.117 108.800 -0.426 0.000 2.179 107 G HA2 -0.316 3.644 3.960 0.000 0.000 0.257 107 G HA3 -0.316 3.644 3.960 0.000 0.000 0.257 107 G C 0.056 174.662 174.900 -0.490 0.000 1.010 107 G CA 0.180 45.099 45.100 -0.303 0.000 0.736 107 G HN 0.338 nan 8.290 nan 0.000 0.513 108 F N -0.440 119.442 119.950 -0.114 0.000 2.518 108 F HA 0.580 5.107 4.527 0.000 0.000 0.338 108 F C 1.476 177.212 175.800 -0.108 0.000 1.065 108 F CA -0.656 57.252 58.000 -0.153 0.000 1.012 108 F CB 1.383 40.177 39.000 -0.343 0.000 1.297 108 F HN -0.080 nan 8.300 nan 0.000 0.489 109 S N -0.247 115.593 115.700 0.235 0.000 2.871 109 S HA 0.163 4.633 4.470 0.000 0.000 0.254 109 S C -1.228 173.586 174.600 0.356 0.000 1.088 109 S CA -0.096 58.252 58.200 0.247 0.000 1.166 109 S CB -1.502 61.848 63.200 0.250 0.000 0.826 109 S HN 0.724 nan 8.310 nan 0.000 0.471 110 H N -3.333 115.794 119.070 0.095 0.000 2.877 110 H HA 0.297 4.853 4.556 0.000 0.000 0.246 110 H C -3.683 171.679 175.328 0.056 0.000 1.344 110 H CA -1.522 54.558 56.048 0.053 0.000 1.438 110 H CB -0.665 29.113 29.762 0.027 0.000 1.827 110 H HN -0.089 nan 8.280 nan 0.000 0.459 111 P HA 0.077 nan 4.420 nan 0.000 0.273 111 P C 0.983 178.258 177.300 -0.042 0.000 1.250 111 P CA 0.093 63.167 63.100 -0.042 0.000 0.793 111 P CB 0.914 32.615 31.700 0.001 0.000 1.011 112 V N -3.473 116.369 119.914 -0.121 0.000 2.490 112 V HA 0.187 4.307 4.120 0.000 0.000 0.238 112 V C -0.263 175.798 176.094 -0.055 0.000 1.056 112 V CA 0.518 62.729 62.300 -0.149 0.000 1.075 112 V CB -1.256 30.277 31.823 -0.484 0.000 0.746 112 V HN 0.450 nan 8.190 nan 0.000 0.479 113 D N 1.209 121.570 120.400 -0.064 0.000 4.693 113 D HA -0.164 4.476 4.640 0.000 0.000 0.242 113 D C -0.336 176.002 176.300 0.063 0.000 1.084 113 D CA 0.939 54.939 54.000 0.001 0.000 1.227 113 D CB -1.115 39.693 40.800 0.013 0.000 0.779 113 D HN 0.883 nan 8.370 nan 0.000 0.380 114 H N 1.922 120.983 119.070 -0.015 0.000 2.525 114 H HA 0.394 4.950 4.556 0.000 0.000 0.340 114 H C 0.035 175.389 175.328 0.044 0.000 1.168 114 H CA -0.427 55.658 56.048 0.062 0.000 1.247 114 H CB 1.379 31.233 29.762 0.153 0.000 1.568 114 H HN 0.221 nan 8.280 nan 0.000 0.536 115 Q N 4.256 123.734 119.800 -0.537 0.000 2.674 115 Q HA 0.169 4.509 4.340 0.000 0.000 0.249 115 Q C -1.115 174.695 176.000 -0.317 0.000 1.011 115 Q CA -1.119 54.505 55.803 -0.298 0.000 0.734 115 Q CB 0.496 29.118 28.738 -0.194 0.000 1.201 115 Q HN 0.341 nan 8.270 nan 0.000 0.498 116 L N 4.424 125.553 121.223 -0.156 0.000 2.720 116 L HA 0.007 4.347 4.340 0.000 0.000 0.289 116 L C -1.496 175.336 176.870 -0.063 0.000 1.232 116 L CA 0.438 55.242 54.840 -0.061 0.000 0.915 116 L CB -0.616 41.447 42.059 0.007 0.000 1.184 116 L HN 0.475 nan 8.230 nan 0.000 0.491 117 P HA 0.093 nan 4.420 nan 0.000 0.296 117 P C 0.344 177.640 177.300 -0.006 0.000 1.295 117 P CA 0.016 63.102 63.100 -0.023 0.000 0.754 117 P CB 0.352 32.050 31.700 -0.003 0.000 1.311 118 A N 0.390 123.210 122.820 -0.000 0.000 2.546 118 A HA -0.134 4.186 4.320 0.000 0.000 0.190 118 A C 2.317 179.909 177.584 0.015 0.000 1.102 118 A CA 2.386 54.426 52.037 0.006 0.000 0.909 118 A CB -2.184 16.820 19.000 0.007 0.000 0.818 118 A HN 0.625 nan 8.150 nan 0.000 0.557 119 G N -1.632 107.180 108.800 0.021 0.000 2.653 119 G HA2 0.186 4.146 3.960 0.000 0.000 0.212 119 G HA3 0.186 4.146 3.960 0.000 0.000 0.212 119 G C 0.495 175.418 174.900 0.039 0.000 1.138 119 G CA 0.573 45.691 45.100 0.031 0.000 0.782 119 G HN 0.413 nan 8.290 nan 0.000 0.535 120 I N 1.469 122.060 120.570 0.035 0.000 2.412 120 I HA 0.544 4.714 4.170 0.000 0.000 0.296 120 I C -0.287 175.853 176.117 0.040 0.000 0.987 120 I CA -0.229 61.098 61.300 0.044 0.000 1.180 120 I CB 1.799 39.827 38.000 0.046 0.000 1.340 120 I HN 0.057 nan 8.210 nan 0.000 0.455 121 T N 4.098 118.679 114.554 0.045 0.000 2.900 121 T HA 0.912 5.262 4.350 0.000 0.000 0.303 121 T C -0.930 173.797 174.700 0.045 0.000 1.142 121 T CA -0.524 61.599 62.100 0.039 0.000 1.007 121 T CB 2.057 70.946 68.868 0.034 0.000 1.156 121 T HN 0.851 nan 8.240 nan 0.000 0.490 122 A N 1.239 124.083 122.820 0.041 0.000 2.564 122 A HA 0.994 5.314 4.320 0.000 0.000 0.288 122 A C -1.159 176.445 177.584 0.033 0.000 1.164 122 A CA -0.634 51.428 52.037 0.042 0.000 0.712 122 A CB 1.902 20.932 19.000 0.050 0.000 1.303 122 A HN 0.902 nan 8.150 nan 0.000 0.418 123 E N -1.347 118.872 120.200 0.031 0.000 2.409 123 E HA 0.443 4.793 4.350 0.000 0.000 0.280 123 E C -2.058 174.556 176.600 0.024 0.000 1.079 123 E CA -0.389 56.026 56.400 0.025 0.000 0.840 123 E CB 1.712 31.426 29.700 0.023 0.000 1.309 123 E HN 0.710 nan 8.360 nan 0.000 0.447 124 C N 4.132 123.443 119.300 0.020 0.000 2.294 124 C HA 0.386 4.846 4.460 0.000 0.000 0.319 124 C C -0.985 174.014 174.990 0.016 0.000 1.164 124 C CA -1.085 57.944 59.018 0.018 0.000 1.497 124 C CB 0.842 28.591 27.740 0.015 0.000 2.061 124 C HN 0.498 nan 8.230 nan 0.000 0.438 125 P HA -0.085 nan 4.420 nan 0.000 0.215 125 P C 0.584 177.892 177.300 0.014 0.000 1.153 125 P CA 1.597 64.707 63.100 0.016 0.000 0.853 125 P CB 0.213 31.924 31.700 0.017 0.000 0.788 126 T N -0.775 113.788 114.554 0.014 0.000 2.864 126 T HA 0.228 4.578 4.350 0.000 0.000 0.276 126 T C 1.300 176.008 174.700 0.013 0.000 1.006 126 T CA -0.604 61.504 62.100 0.013 0.000 0.970 126 T CB 0.657 69.534 68.868 0.014 0.000 1.420 126 T HN -0.061 nan 8.240 nan 0.000 0.601 127 Q N 0.678 120.486 119.800 0.013 0.000 2.302 127 Q HA 0.017 4.357 4.340 0.000 0.000 0.202 127 Q C 1.986 177.997 176.000 0.018 0.000 0.936 127 Q CA 1.137 56.949 55.803 0.014 0.000 0.886 127 Q CB -0.169 28.578 28.738 0.014 0.000 0.986 127 Q HN 0.861 nan 8.270 nan 0.000 0.487 128 T N -2.553 112.013 114.554 0.021 0.000 3.105 128 T HA 0.265 4.615 4.350 0.000 0.000 0.253 128 T C 0.356 175.069 174.700 0.022 0.000 1.047 128 T CA -0.132 61.984 62.100 0.027 0.000 0.944 128 T CB 0.421 69.307 68.868 0.030 0.000 1.016 128 T HN -0.020 nan 8.240 nan 0.000 0.544 129 E N 0.874 121.084 120.200 0.017 0.000 2.234 129 E HA 0.577 4.927 4.350 0.000 0.000 0.266 129 E C -1.142 175.467 176.600 0.014 0.000 0.877 129 E CA -0.720 55.690 56.400 0.015 0.000 0.758 129 E CB 2.144 31.856 29.700 0.019 0.000 1.170 129 E HN 0.360 nan 8.360 nan 0.000 0.415 130 I N 3.246 123.822 120.570 0.010 0.000 2.406 130 I HA 0.349 4.519 4.170 0.000 0.000 0.290 130 I C -0.379 175.751 176.117 0.023 0.000 0.999 130 I CA -1.128 60.181 61.300 0.015 0.000 1.124 130 I CB 1.737 39.742 38.000 0.010 0.000 1.289 130 I HN 0.227 nan 8.210 nan 0.000 0.441 131 V N 6.781 126.714 119.914 0.031 0.000 2.656 131 V HA 0.730 4.850 4.120 0.000 0.000 0.307 131 V C -0.961 175.161 176.094 0.046 0.000 1.051 131 V CA -0.633 61.692 62.300 0.041 0.000 0.893 131 V CB 1.863 33.711 31.823 0.042 0.000 0.999 131 V HN 0.640 nan 8.190 nan 0.000 0.426 132 L N 2.368 123.625 121.223 0.057 0.000 2.427 132 L HA 0.679 5.019 4.340 0.000 0.000 0.264 132 L C -0.200 176.714 176.870 0.074 0.000 0.989 132 L CA -0.807 54.069 54.840 0.061 0.000 0.865 132 L CB 1.311 43.407 42.059 0.063 0.000 1.209 132 L HN 0.539 nan 8.230 nan 0.000 0.430 133 K N 2.162 122.605 120.400 0.071 0.000 2.144 133 K HA 0.854 5.174 4.320 0.000 0.000 0.270 133 K C 0.167 176.823 176.600 0.093 0.000 1.005 133 K CA -0.361 55.979 56.287 0.087 0.000 0.932 133 K CB 2.097 34.638 32.500 0.068 0.000 1.021 133 K HN 0.885 nan 8.250 nan 0.000 0.462 134 G N -0.573 108.307 108.800 0.133 0.000 2.550 134 G HA2 0.459 4.419 3.960 0.000 0.000 0.293 134 G HA3 0.459 4.419 3.960 0.000 0.000 0.293 134 G C -0.498 174.531 174.900 0.215 0.000 1.402 134 G CA -0.139 45.041 45.100 0.133 0.000 0.784 134 G HN 0.491 nan 8.290 nan 0.000 0.482 135 A N -1.015 121.917 122.820 0.187 0.000 1.963 135 A HA 0.376 4.696 4.320 0.000 0.000 0.207 135 A C 0.861 178.632 177.584 0.311 0.000 1.243 135 A CA 1.183 53.368 52.037 0.248 0.000 0.728 135 A CB -0.019 19.061 19.000 0.134 0.000 0.895 135 A HN 0.518 nan 8.150 nan 0.000 0.467 136 D N 0.590 121.071 120.400 0.134 0.000 2.402 136 D HA 0.097 4.737 4.640 0.000 0.000 0.235 136 D C 0.847 177.064 176.300 -0.139 0.000 1.226 136 D CA -0.063 53.959 54.000 0.036 0.000 0.918 136 D CB 0.737 41.547 40.800 0.016 0.000 1.043 136 D HN 0.326 nan 8.370 nan 0.000 0.506 137 K N 2.727 122.899 120.400 -0.381 0.000 2.281 137 K HA -0.176 4.144 4.320 0.000 0.000 0.203 137 K C 1.454 177.806 176.600 -0.413 0.000 1.046 137 K CA 0.890 56.656 56.287 -0.867 0.000 0.938 137 K CB 0.244 31.976 32.500 -1.280 0.000 0.737 137 K HN 0.410 nan 8.250 nan 0.000 0.458 138 Q N 0.442 120.108 119.800 -0.223 0.000 2.451 138 Q HA -0.033 4.307 4.340 0.000 0.000 0.206 138 Q C 1.368 177.311 176.000 -0.096 0.000 0.947 138 Q CA 0.552 56.273 55.803 -0.136 0.000 0.937 138 Q CB 0.571 29.258 28.738 -0.086 0.000 1.025 138 Q HN 0.215 nan 8.270 nan 0.000 0.511 139 V N 0.459 120.316 119.914 -0.094 0.000 2.690 139 V HA -0.138 3.982 4.120 0.000 0.000 0.240 139 V C 2.151 178.228 176.094 -0.029 0.000 1.078 139 V CA 1.018 63.293 62.300 -0.043 0.000 1.102 139 V CB -0.229 31.582 31.823 -0.019 0.000 0.800 139 V HN 0.379 nan 8.190 nan 0.000 0.479 140 I N 1.036 121.579 120.570 -0.044 0.000 2.315 140 I HA -0.095 4.075 4.170 0.000 0.000 0.251 140 I C 2.304 178.418 176.117 -0.005 0.000 1.125 140 I CA 2.183 63.477 61.300 -0.010 0.000 1.392 140 I CB -1.643 36.349 38.000 -0.013 0.000 1.065 140 I HN 0.164 nan 8.210 nan 0.000 0.424 141 G N 0.119 108.889 108.800 -0.051 0.000 2.511 141 G HA2 -0.347 3.613 3.960 0.000 0.000 0.216 141 G HA3 -0.347 3.613 3.960 0.000 0.000 0.216 141 G C 1.573 176.478 174.900 0.008 0.000 1.218 141 G CA 1.261 46.346 45.100 -0.026 0.000 0.788 141 G HN 0.479 nan 8.290 nan 0.000 0.560 142 Q N 0.063 119.856 119.800 -0.011 0.000 2.014 142 Q HA -0.125 4.215 4.340 0.000 0.000 0.207 142 Q C 2.742 178.749 176.000 0.010 0.000 0.993 142 Q CA 2.183 57.985 55.803 -0.002 0.000 0.850 142 Q CB -0.767 27.968 28.738 -0.004 0.000 0.916 142 Q HN 0.257 nan 8.270 nan 0.000 0.417 143 V N 0.921 120.854 119.914 0.031 0.000 2.250 143 V HA -0.380 3.740 4.120 0.000 0.000 0.250 143 V C 2.290 178.389 176.094 0.008 0.000 1.060 143 V CA 2.098 64.433 62.300 0.059 0.000 1.030 143 V CB -1.594 30.286 31.823 0.096 0.000 0.643 143 V HN 0.586 nan 8.190 nan 0.000 0.445 144 A N 0.210 123.047 122.820 0.028 0.000 1.859 144 A HA -0.306 4.014 4.320 0.000 0.000 0.218 144 A C 2.489 180.048 177.584 -0.043 0.000 1.209 144 A CA 3.221 55.266 52.037 0.012 0.000 0.639 144 A CB -1.324 17.770 19.000 0.156 0.000 0.835 144 A HN 0.726 nan 8.150 nan 0.000 0.450 145 A N -0.402 122.439 122.820 0.036 0.000 1.927 145 A HA -0.304 4.016 4.320 0.000 0.000 0.220 145 A C 1.769 179.282 177.584 -0.118 0.000 1.185 145 A CA 2.335 54.380 52.037 0.013 0.000 0.639 145 A CB -0.905 18.112 19.000 0.028 0.000 0.820 145 A HN 0.563 nan 8.150 nan 0.000 0.451 146 D N 0.077 120.380 120.400 -0.161 0.000 2.092 146 D HA -0.152 4.488 4.640 0.000 0.000 0.193 146 D C 1.933 177.933 176.300 -0.500 0.000 0.994 146 D CA 1.365 55.169 54.000 -0.327 0.000 0.828 146 D CB -0.470 40.147 40.800 -0.305 0.000 0.963 146 D HN 0.493 nan 8.370 nan 0.000 0.450 147 L N 0.127 121.157 121.223 -0.322 0.000 2.131 147 L HA -0.098 4.242 4.340 0.000 0.000 0.210 147 L C 2.607 179.419 176.870 -0.096 0.000 1.092 147 L CA 0.763 55.518 54.840 -0.142 0.000 0.759 147 L CB -0.291 41.730 42.059 -0.064 0.000 0.903 147 L HN -0.016 nan 8.230 nan 0.000 0.435 148 R N 0.274 120.661 120.500 -0.188 0.000 2.073 148 R HA -0.103 4.237 4.340 0.000 0.000 0.229 148 R C 2.477 178.706 176.300 -0.118 0.000 1.120 148 R CA 1.155 57.159 56.100 -0.160 0.000 0.967 148 R CB -0.208 29.978 30.300 -0.190 0.000 0.862 148 R HN 0.303 nan 8.270 nan 0.000 0.436 149 A N 0.622 123.319 122.820 -0.205 0.000 1.896 149 A HA -0.274 4.046 4.320 0.000 0.000 0.220 149 A C 1.917 179.412 177.584 -0.148 0.000 1.206 149 A CA 1.878 53.787 52.037 -0.213 0.000 0.647 149 A CB -1.272 17.527 19.000 -0.336 0.000 0.828 149 A HN 0.553 nan 8.150 nan 0.000 0.455 150 Y N -1.695 118.576 120.300 -0.048 0.000 2.133 150 Y HA -0.193 4.357 4.550 0.000 0.000 0.279 150 Y C 1.613 177.569 175.900 0.094 0.000 1.209 150 Y CA 1.765 59.872 58.100 0.012 0.000 1.152 150 Y CB -0.080 38.385 38.460 0.009 0.000 0.961 150 Y HN 0.318 nan 8.280 nan 0.000 0.512 151 R N 0.251 120.848 120.500 0.161 0.000 3.107 151 R HA 0.236 4.576 4.340 0.000 0.000 0.251 151 R C -1.331 175.002 176.300 0.055 0.000 1.818 151 R CA -0.290 55.875 56.100 0.107 0.000 1.228 151 R CB 0.350 30.660 30.300 0.017 0.000 1.459 151 R HN -0.018 nan 8.270 nan 0.000 0.520 152 R N 3.067 123.598 120.500 0.051 0.000 2.623 152 R HA 0.130 4.470 4.340 0.000 0.000 0.271 152 R C -1.962 174.370 176.300 0.054 0.000 1.043 152 R CA -1.452 54.671 56.100 0.039 0.000 1.083 152 R CB 0.319 30.639 30.300 0.034 0.000 0.974 152 R HN 0.312 nan 8.270 nan 0.000 0.436 153 P HA -0.098 nan 4.420 nan 0.000 0.243 153 P C -0.730 176.599 177.300 0.049 0.000 1.134 153 P CA 0.360 63.492 63.100 0.055 0.000 1.109 153 P CB -0.225 31.505 31.700 0.049 0.000 1.140 154 E N 5.763 126.003 120.200 0.067 0.000 2.481 154 E HA -0.041 4.309 4.350 0.000 0.000 0.263 154 E C -1.643 174.975 176.600 0.030 0.000 0.992 154 E CA -1.315 55.127 56.400 0.070 0.000 0.938 154 E CB -0.273 29.500 29.700 0.123 0.000 0.933 154 E HN 0.330 nan 8.360 nan 0.000 0.453 155 P HA -0.080 nan 4.420 nan 0.000 0.245 155 P C 0.022 177.164 177.300 -0.264 0.000 1.212 155 P CA 0.774 63.772 63.100 -0.170 0.000 0.774 155 P CB 0.009 31.544 31.700 -0.275 0.000 0.999 156 Y N 0.562 120.868 120.300 0.010 0.000 2.476 156 Y HA 0.173 4.723 4.550 0.000 0.000 0.283 156 Y C 2.121 178.021 175.900 -0.000 0.000 1.109 156 Y CA 0.896 58.999 58.100 0.004 0.000 1.246 156 Y CB 0.406 38.868 38.460 0.003 0.000 1.068 156 Y HN -0.147 nan 8.280 nan 0.000 0.552 157 K N -1.800 118.673 120.400 0.122 0.000 2.614 157 K HA 0.217 4.537 4.320 0.000 0.000 0.198 157 K C 0.804 177.426 176.600 0.037 0.000 1.338 157 K CA 0.494 56.822 56.287 0.067 0.000 1.066 157 K CB 1.325 33.859 32.500 0.056 0.000 1.119 157 K HN 0.137 nan 8.250 nan 0.000 0.609 158 G N 2.365 111.187 108.800 0.038 0.000 2.175 158 G HA2 -0.353 3.607 3.960 0.000 0.000 0.265 158 G HA3 -0.353 3.607 3.960 0.000 0.000 0.265 158 G C 0.005 174.931 174.900 0.043 0.000 0.979 158 G CA 0.655 45.774 45.100 0.032 0.000 0.663 158 G HN 0.217 nan 8.290 nan 0.000 0.533 159 K N 0.523 120.952 120.400 0.047 0.000 2.436 159 K HA 0.475 4.795 4.320 0.000 0.000 0.275 159 K C 0.972 177.656 176.600 0.139 0.000 0.999 159 K CA 1.232 57.557 56.287 0.063 0.000 0.980 159 K CB 0.173 32.692 32.500 0.032 0.000 0.919 159 K HN 1.443 nan 8.250 nan 0.000 0.484 160 G N 0.526 109.471 108.800 0.242 0.000 2.331 160 G HA2 -0.133 3.827 3.960 0.000 0.000 0.402 160 G HA3 -0.133 3.827 3.960 0.000 0.000 0.402 160 G C -1.278 173.684 174.900 0.102 0.000 1.275 160 G CA -0.875 44.340 45.100 0.192 0.000 1.003 160 G HN 0.466 nan 8.290 nan 0.000 0.500 161 V N 1.497 121.422 119.914 0.018 0.000 2.555 161 V HA 0.525 4.645 4.120 0.000 0.000 0.286 161 V C 1.068 177.119 176.094 -0.072 0.000 1.044 161 V CA 0.360 62.637 62.300 -0.039 0.000 1.026 161 V CB 0.966 32.747 31.823 -0.070 0.000 0.981 161 V HN 0.796 nan 8.190 nan 0.000 0.480 162 R N 2.300 122.740 120.500 -0.100 0.000 3.150 162 R HA 0.545 4.885 4.340 0.000 0.000 0.236 162 R C -0.405 175.751 176.300 -0.240 0.000 1.469 162 R CA -0.570 55.477 56.100 -0.087 0.000 1.045 162 R CB 1.117 31.428 30.300 0.019 0.000 1.481 162 R HN 0.590 nan 8.270 nan 0.000 0.506 163 Y N -1.723 118.587 120.300 0.016 0.000 3.059 163 Y HA 0.388 4.939 4.550 0.000 0.000 0.212 163 Y C 0.972 176.881 175.900 0.016 0.000 0.947 163 Y CA 0.757 58.865 58.100 0.014 0.000 1.571 163 Y CB 0.517 38.982 38.460 0.008 0.000 1.432 163 Y HN 0.696 nan 8.280 nan 0.000 0.450 164 A N -1.196 121.751 122.820 0.212 0.000 3.085 164 A HA -0.081 4.239 4.320 0.000 0.000 0.210 164 A C -0.025 177.612 177.584 0.088 0.000 2.073 164 A CA 0.365 52.471 52.037 0.115 0.000 1.666 164 A CB -1.355 17.705 19.000 0.100 0.000 0.522 164 A HN 0.273 nan 8.150 nan 0.000 0.497 165 D N 2.452 122.906 120.400 0.091 0.000 2.652 165 D HA 0.281 4.921 4.640 0.000 0.000 0.247 165 D C 0.409 176.724 176.300 0.025 0.000 1.232 165 D CA 0.925 54.933 54.000 0.013 0.000 0.863 165 D CB -0.261 40.487 40.800 -0.086 0.000 1.023 165 D HN 0.851 nan 8.370 nan 0.000 0.474 166 E N -0.591 119.652 120.200 0.072 0.000 2.318 166 E HA 0.271 4.621 4.350 0.000 0.000 0.265 166 E C 0.919 177.543 176.600 0.039 0.000 1.069 166 E CA -0.871 55.576 56.400 0.080 0.000 0.893 166 E CB 1.406 31.164 29.700 0.097 0.000 1.076 166 E HN -0.059 nan 8.360 nan 0.000 0.414 167 V N -0.551 119.383 119.914 0.034 0.000 3.058 167 V HA 0.170 4.290 4.120 0.000 0.000 0.233 167 V C 0.657 176.759 176.094 0.015 0.000 1.255 167 V CA 0.065 62.374 62.300 0.016 0.000 1.267 167 V CB -0.600 31.225 31.823 0.003 0.000 1.049 167 V HN 1.129 nan 8.190 nan 0.000 0.486 168 V N 0.213 120.138 119.914 0.019 0.000 5.791 168 V HA -0.297 3.823 4.120 0.000 0.000 0.241 168 V C 1.201 177.291 176.094 -0.007 0.000 0.700 168 V CA 1.404 63.710 62.300 0.010 0.000 0.848 168 V CB -2.671 29.164 31.823 0.020 0.000 0.947 168 V HN 0.763 nan 8.190 nan 0.000 0.423 169 R N 2.763 123.250 120.500 -0.021 0.000 2.081 169 R HA 0.095 4.435 4.340 0.000 0.000 0.235 169 R C 1.347 177.623 176.300 -0.040 0.000 1.131 169 R CA 1.427 57.509 56.100 -0.030 0.000 0.960 169 R CB -0.384 29.893 30.300 -0.039 0.000 0.856 169 R HN 1.965 nan 8.270 nan 0.000 0.436 170 T N -0.772 113.746 114.554 -0.060 0.000 0.541 170 T HA -0.236 4.114 4.350 0.000 0.000 0.774 170 T C -0.454 174.198 174.700 -0.080 0.000 0.992 170 T CA 0.757 62.815 62.100 -0.071 0.000 4.077 170 T CB -0.075 68.779 68.868 -0.023 0.000 2.303 170 T HN 0.313 nan 8.240 nan 0.000 0.398 171 K N 0.926 121.271 120.400 -0.093 0.000 2.607 171 K HA 0.528 4.848 4.320 0.000 0.000 0.287 171 K C -1.473 175.149 176.600 0.037 0.000 0.996 171 K CA -0.684 55.565 56.287 -0.063 0.000 0.876 171 K CB 1.640 34.059 32.500 -0.135 0.000 1.496 171 K HN 0.789 nan 8.250 nan 0.000 0.415 172 E N 1.339 121.580 120.200 0.067 0.000 2.249 172 E HA 0.468 4.818 4.350 0.000 0.000 0.280 172 E C -0.240 176.468 176.600 0.180 0.000 1.016 172 E CA -0.596 55.875 56.400 0.118 0.000 0.830 172 E CB 1.406 31.144 29.700 0.064 0.000 1.081 172 E HN 0.726 nan 8.360 nan 0.000 0.395 173 A N 3.314 126.258 122.820 0.207 0.000 2.482 173 A HA 0.021 4.341 4.320 0.000 0.000 0.249 173 A C 0.379 178.027 177.584 0.107 0.000 1.114 173 A CA -0.121 52.020 52.037 0.172 0.000 0.797 173 A CB -0.102 18.904 19.000 0.009 0.000 1.067 173 A HN 0.599 nan 8.150 nan 0.000 0.514 174 K N 0.151 120.598 120.400 0.078 0.000 2.285 174 K HA 0.183 4.503 4.320 0.000 0.000 0.255 174 K C -0.644 175.974 176.600 0.029 0.000 1.000 174 K CA 0.080 56.397 56.287 0.050 0.000 0.887 174 K CB 0.145 32.667 32.500 0.037 0.000 0.997 174 K HN 0.306 nan 8.250 nan 0.000 0.510 175 K N 2.471 122.884 120.400 0.023 0.000 2.171 175 K HA 0.093 4.413 4.320 0.000 0.000 0.274 175 K C -0.423 176.182 176.600 0.008 0.000 1.110 175 K CA 0.129 56.425 56.287 0.015 0.000 0.952 175 K CB -0.154 32.354 32.500 0.014 0.000 1.309 175 K HN 0.736 nan 8.250 nan 0.000 0.414 176 K N 0.000 120.402 120.400 0.004 0.000 2.780 176 K HA 0.000 4.320 4.320 0.000 0.000 0.191 176 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 176 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 176 K HN 0.000 nan 8.250 nan 0.000 0.543