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 3oas_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 0.000 174.676 174.600 0.127 0.000 1.055 1 S CA 0.000 58.361 58.200 0.268 0.000 1.107 1 S CB 0.000 63.408 63.200 0.347 0.000 0.593 2 R N -0.764 119.791 120.500 0.091 0.000 4.010 2 R HA -0.198 4.142 4.340 -0.000 0.000 0.409 2 R C 0.777 177.114 176.300 0.062 0.000 1.120 2 R CA 2.028 58.155 56.100 0.045 0.000 1.244 2 R CB -2.380 27.927 30.300 0.012 0.000 1.799 2 R HN 1.215 nan 8.270 nan 0.000 0.559 3 V N -6.111 113.859 119.914 0.094 0.000 3.309 3 V HA 0.454 4.574 4.120 -0.000 0.000 0.268 3 V C 1.477 177.641 176.094 0.118 0.000 1.631 3 V CA 0.730 63.083 62.300 0.089 0.000 1.018 3 V CB 0.305 32.176 31.823 0.081 0.000 0.841 3 V HN 0.162 nan 8.190 nan 0.000 0.418 4 A N 0.928 123.845 122.820 0.163 0.000 2.248 4 A HA 0.080 4.400 4.320 -0.000 0.000 0.210 4 A C 1.971 179.635 177.584 0.134 0.000 1.174 4 A CA 1.233 53.388 52.037 0.196 0.000 0.750 4 A CB -0.374 18.777 19.000 0.252 0.000 0.780 4 A HN 0.446 nan 8.150 nan 0.000 0.478 5 K N 0.175 120.634 120.400 0.099 0.000 2.166 5 K HA 0.191 4.511 4.320 -0.000 0.000 0.201 5 K C 1.057 177.645 176.600 -0.019 0.000 1.052 5 K CA 0.785 57.096 56.287 0.041 0.000 0.969 5 K CB -0.960 31.575 32.500 0.057 0.000 0.761 5 K HN 0.361 nan 8.250 nan 0.000 0.459 6 A N 3.966 126.789 122.820 0.005 0.000 2.550 6 A HA 0.053 4.373 4.320 -0.000 0.000 0.263 6 A C -1.711 175.832 177.584 -0.069 0.000 1.065 6 A CA -0.569 51.460 52.037 -0.013 0.000 0.786 6 A CB -0.177 18.838 19.000 0.024 0.000 0.985 6 A HN 0.007 nan 8.150 nan 0.000 0.518 7 P HA 0.135 nan 4.420 nan 0.000 0.242 7 P C 0.942 178.148 177.300 -0.156 0.000 1.197 7 P CA 0.762 63.751 63.100 -0.185 0.000 0.765 7 P CB 0.052 31.658 31.700 -0.156 0.000 0.936 8 V N -4.659 115.216 119.914 -0.065 0.000 0.473 8 V HA -0.317 3.803 4.120 -0.000 0.000 0.092 8 V C 0.754 176.845 176.094 -0.004 0.000 2.433 8 V CA 1.333 63.633 62.300 -0.000 0.000 3.661 8 V CB -2.036 29.809 31.823 0.037 0.000 0.941 8 V HN -0.017 nan 8.190 nan 0.000 0.987 9 V N -0.157 119.734 119.914 -0.038 0.000 3.436 9 V HA -0.055 4.065 4.120 -0.000 0.000 0.491 9 V C -0.516 175.584 176.094 0.010 0.000 0.682 9 V CA 1.012 63.297 62.300 -0.026 0.000 2.037 9 V CB -0.433 31.378 31.823 -0.019 0.000 2.477 9 V HN 2.084 nan 8.190 nan 0.000 0.505 10 V N 5.171 125.100 119.914 0.025 0.000 2.808 10 V HA 0.981 5.101 4.120 -0.000 0.000 0.308 10 V C -1.312 174.812 176.094 0.050 0.000 1.099 10 V CA -0.676 61.659 62.300 0.058 0.000 0.920 10 V CB 1.933 33.831 31.823 0.125 0.000 1.014 10 V HN 0.753 nan 8.190 nan 0.000 0.425 11 P HA 0.676 nan 4.420 nan 0.000 0.341 11 P C 0.040 177.356 177.300 0.026 0.000 1.349 11 P CA -0.092 63.023 63.100 0.024 0.000 0.830 11 P CB 0.888 32.595 31.700 0.011 0.000 1.986 12 A N -2.367 120.462 122.820 0.015 0.000 2.272 12 A HA 0.536 4.856 4.320 -0.000 0.000 0.275 12 A C 1.166 178.755 177.584 0.008 0.000 1.096 12 A CA 0.358 52.402 52.037 0.011 0.000 0.822 12 A CB -0.506 18.497 19.000 0.006 0.000 1.088 12 A HN 0.856 nan 8.150 nan 0.000 0.495 13 G N -1.433 107.369 108.800 0.004 0.000 2.550 13 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.233 13 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.233 13 G C 0.868 175.769 174.900 0.002 0.000 1.170 13 G CA 0.822 45.922 45.100 0.001 0.000 0.693 13 G HN 2.366 nan 8.290 nan 0.000 0.512 14 V N 0.017 119.936 119.914 0.008 0.000 2.814 14 V HA 0.481 4.601 4.120 -0.000 0.000 0.307 14 V C 1.143 177.232 176.094 -0.008 0.000 1.089 14 V CA 1.461 63.768 62.300 0.011 0.000 1.212 14 V CB 1.333 33.177 31.823 0.035 0.000 0.912 14 V HN 0.461 nan 8.190 nan 0.000 0.497 15 D N 2.437 122.829 120.400 -0.013 0.000 2.355 15 D HA 0.025 4.665 4.640 -0.000 0.000 0.233 15 D C 0.606 176.864 176.300 -0.071 0.000 0.997 15 D CA 1.316 55.296 54.000 -0.034 0.000 0.920 15 D CB 0.151 40.939 40.800 -0.019 0.000 1.063 15 D HN 0.940 nan 8.370 nan 0.000 0.465 16 V N 0.376 120.261 119.914 -0.047 0.000 5.998 16 V HA -0.228 3.892 4.120 -0.000 0.000 0.253 16 V C -0.441 175.604 176.094 -0.083 0.000 0.630 16 V CA 0.552 62.812 62.300 -0.067 0.000 0.750 16 V CB -1.522 30.181 31.823 -0.201 0.000 0.744 16 V HN 0.315 nan 8.190 nan 0.000 0.481 17 K N 3.443 123.822 120.400 -0.034 0.000 2.449 17 K HA 0.626 4.946 4.320 -0.000 0.000 0.257 17 K C -0.504 176.091 176.600 -0.009 0.000 0.989 17 K CA -0.579 55.691 56.287 -0.029 0.000 0.916 17 K CB 1.530 34.015 32.500 -0.025 0.000 1.136 17 K HN 0.610 nan 8.250 nan 0.000 0.439 18 I N 4.833 125.401 120.570 -0.003 0.000 2.291 18 I HA 0.182 4.352 4.170 -0.000 0.000 0.290 18 I C 0.235 176.352 176.117 0.001 0.000 1.050 18 I CA -0.021 61.284 61.300 0.008 0.000 1.245 18 I CB 0.541 38.557 38.000 0.027 0.000 1.405 18 I HN 0.750 nan 8.210 nan 0.000 0.478 19 N N 5.105 123.804 118.700 -0.002 0.000 2.216 19 N HA 0.009 4.749 4.740 -0.000 0.000 0.183 19 N C 1.149 176.657 175.510 -0.004 0.000 1.017 19 N CA 1.136 54.184 53.050 -0.004 0.000 0.861 19 N CB 0.348 38.832 38.487 -0.005 0.000 0.986 19 N HN 0.932 nan 8.380 nan 0.000 0.428 20 G N -0.257 108.540 108.800 -0.004 0.000 4.020 20 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.195 20 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.195 20 G C 0.781 175.676 174.900 -0.010 0.000 1.819 20 G CA -0.318 44.779 45.100 -0.006 0.000 1.109 20 G HN 0.071 nan 8.290 nan 0.000 0.385 21 Q N 0.343 120.137 119.800 -0.010 0.000 2.304 21 Q HA 0.360 4.700 4.340 -0.000 0.000 0.204 21 Q C 1.453 177.442 176.000 -0.018 0.000 0.936 21 Q CA 1.118 56.913 55.803 -0.013 0.000 0.878 21 Q CB 0.641 29.374 28.738 -0.009 0.000 0.983 21 Q HN 0.451 nan 8.270 nan 0.000 0.516 22 V N 0.737 120.643 119.914 -0.014 0.000 3.262 22 V HA 0.443 4.563 4.120 -0.000 0.000 0.313 22 V C 0.361 176.446 176.094 -0.015 0.000 1.070 22 V CA -0.458 61.833 62.300 -0.016 0.000 1.049 22 V CB 1.662 33.478 31.823 -0.011 0.000 1.157 22 V HN 0.095 nan 8.190 nan 0.000 0.454 23 I N 0.853 121.414 120.570 -0.015 0.000 2.752 23 I HA 0.528 4.698 4.170 -0.000 0.000 0.295 23 I C -0.974 175.141 176.117 -0.003 0.000 1.219 23 I CA -0.297 60.998 61.300 -0.009 0.000 1.030 23 I CB 2.782 40.769 38.000 -0.020 0.000 1.259 23 I HN 0.839 nan 8.210 nan 0.000 0.423 24 T N 2.847 117.403 114.554 0.004 0.000 3.011 24 T HA 0.651 5.000 4.350 -0.000 0.000 0.303 24 T C -0.905 173.802 174.700 0.011 0.000 0.997 24 T CA -0.519 61.585 62.100 0.007 0.000 1.007 24 T CB 1.583 70.452 68.868 0.002 0.000 1.017 24 T HN 0.172 nan 8.240 nan 0.000 0.443 25 I N 3.136 123.717 120.570 0.020 0.000 2.359 25 I HA 0.387 4.557 4.170 -0.000 0.000 0.284 25 I C 0.165 176.293 176.117 0.019 0.000 1.018 25 I CA -0.663 60.652 61.300 0.024 0.000 1.173 25 I CB 1.502 39.528 38.000 0.044 0.000 1.326 25 I HN 0.533 nan 8.210 nan 0.000 0.462 26 K N 4.802 125.208 120.400 0.010 0.000 2.276 26 K HA 0.661 4.981 4.320 -0.000 0.000 0.283 26 K C 0.017 176.622 176.600 0.007 0.000 1.044 26 K CA -0.026 56.265 56.287 0.007 0.000 0.944 26 K CB 1.146 33.647 32.500 0.001 0.000 1.012 26 K HN 0.765 nan 8.250 nan 0.000 0.472 27 G N 2.465 111.270 108.800 0.007 0.000 3.243 27 G HA2 0.292 4.252 3.960 -0.000 0.000 0.248 27 G HA3 0.292 4.252 3.960 -0.000 0.000 0.248 27 G C -0.375 174.525 174.900 0.001 0.000 1.267 27 G CA -0.514 44.589 45.100 0.004 0.000 0.906 27 G HN 0.541 nan 8.290 nan 0.000 0.592 28 K N -0.466 119.932 120.400 -0.004 0.000 2.358 28 K HA 0.213 4.533 4.320 -0.000 0.000 0.197 28 K C 0.644 177.241 176.600 -0.005 0.000 1.025 28 K CA 0.209 56.493 56.287 -0.005 0.000 1.104 28 K CB 0.568 33.063 32.500 -0.008 0.000 0.855 28 K HN 0.301 nan 8.250 nan 0.000 0.531 29 N N 0.085 118.783 118.700 -0.003 0.000 1.952 29 N HA 0.002 4.742 4.740 -0.000 0.000 0.231 29 N C -0.391 175.125 175.510 0.011 0.000 1.378 29 N CA 0.088 53.139 53.050 0.001 0.000 0.828 29 N CB 1.063 39.546 38.487 -0.007 0.000 1.097 29 N HN 0.089 nan 8.380 nan 0.000 0.476 30 G N 0.787 109.595 108.800 0.013 0.000 2.741 30 G HA2 0.237 4.197 3.960 -0.000 0.000 0.336 30 G HA3 0.237 4.197 3.960 -0.000 0.000 0.336 30 G C -0.827 174.084 174.900 0.018 0.000 1.022 30 G CA -0.345 44.769 45.100 0.023 0.000 1.193 30 G HN 0.256 nan 8.290 nan 0.000 0.455 31 E N 2.524 122.733 120.200 0.016 0.000 1.791 31 E HA 0.283 4.633 4.350 -0.000 0.000 0.263 31 E C -0.297 176.310 176.600 0.012 0.000 1.213 31 E CA -0.498 55.908 56.400 0.011 0.000 0.991 31 E CB -0.137 29.568 29.700 0.009 0.000 1.068 31 E HN 0.385 nan 8.360 nan 0.000 0.417 32 L N 3.054 124.284 121.223 0.011 0.000 3.000 32 L HA -0.185 4.155 4.340 -0.000 0.000 0.682 32 L C -0.008 176.871 176.870 0.014 0.000 1.047 32 L CA 1.198 56.045 54.840 0.011 0.000 1.334 32 L CB -1.994 40.069 42.059 0.007 0.000 1.859 32 L HN 0.525 nan 8.230 nan 0.000 0.890 33 T N 0.593 115.158 114.554 0.019 0.000 3.151 33 T HA 0.600 4.950 4.350 -0.000 0.000 0.332 33 T C 0.620 175.329 174.700 0.015 0.000 1.245 33 T CA -1.087 61.027 62.100 0.023 0.000 1.019 33 T CB 0.536 69.426 68.868 0.037 0.000 1.109 33 T HN 0.379 nan 8.240 nan 0.000 0.621 34 R N 2.331 122.837 120.500 0.009 0.000 2.594 34 R HA 0.517 4.857 4.340 -0.000 0.000 0.272 34 R C -0.176 176.123 176.300 -0.002 0.000 1.074 34 R CA -0.509 55.592 56.100 0.002 0.000 1.105 34 R CB -0.376 29.924 30.300 0.000 0.000 1.008 34 R HN 0.754 nan 8.270 nan 0.000 0.472 35 T N -0.512 114.037 114.554 -0.009 0.000 3.395 35 T HA 0.339 4.689 4.350 -0.000 0.000 0.330 35 T C -0.506 174.178 174.700 -0.027 0.000 1.076 35 T CA -0.988 61.101 62.100 -0.019 0.000 1.070 35 T CB 0.964 69.816 68.868 -0.025 0.000 1.119 35 T HN 0.174 nan 8.240 nan 0.000 0.462 36 L N 2.909 124.116 121.223 -0.025 0.000 2.399 36 L HA 0.587 4.927 4.340 -0.000 0.000 0.266 36 L C 0.570 177.418 176.870 -0.037 0.000 1.114 36 L CA -0.129 54.695 54.840 -0.026 0.000 0.804 36 L CB 0.570 42.618 42.059 -0.018 0.000 1.146 36 L HN 0.687 nan 8.230 nan 0.000 0.451 37 N N -0.215 118.463 118.700 -0.037 0.000 2.563 37 N HA 0.423 5.163 4.740 -0.000 0.000 0.288 37 N C 0.052 175.547 175.510 -0.025 0.000 1.246 37 N CA -0.417 52.606 53.050 -0.044 0.000 0.946 37 N CB 1.340 39.794 38.487 -0.055 0.000 1.213 37 N HN 0.724 nan 8.380 nan 0.000 0.578 38 D N -1.469 118.919 120.400 -0.021 0.000 2.434 38 D HA 0.232 4.872 4.640 -0.000 0.000 0.288 38 D C -0.678 175.631 176.300 0.015 0.000 1.083 38 D CA 0.037 54.036 54.000 -0.001 0.000 0.903 38 D CB 0.519 41.320 40.800 0.002 0.000 1.476 38 D HN 0.412 nan 8.370 nan 0.000 0.502 39 A N 0.758 123.581 122.820 0.005 0.000 2.364 39 A HA 0.527 4.847 4.320 -0.000 0.000 0.303 39 A C -0.708 176.859 177.584 -0.028 0.000 1.078 39 A CA -0.164 51.881 52.037 0.012 0.000 0.970 39 A CB 0.183 19.237 19.000 0.089 0.000 1.497 39 A HN 0.478 nan 8.150 nan 0.000 0.376 40 V N -1.113 118.766 119.914 -0.057 0.000 3.101 40 V HA 0.918 5.038 4.120 -0.000 0.000 0.311 40 V C -0.419 175.628 176.094 -0.078 0.000 1.536 40 V CA -0.555 61.696 62.300 -0.082 0.000 1.004 40 V CB 1.582 33.352 31.823 -0.088 0.000 1.040 40 V HN 0.820 nan 8.190 nan 0.000 0.480 41 E N 0.240 120.406 120.200 -0.056 0.000 3.909 41 E HA 0.417 4.767 4.350 -0.000 0.000 0.236 41 E C -0.814 175.827 176.600 0.069 0.000 1.222 41 E CA -0.229 56.154 56.400 -0.028 0.000 1.205 41 E CB 1.203 30.854 29.700 -0.083 0.000 1.249 41 E HN 1.001 nan 8.360 nan 0.000 0.411 42 V N 2.594 122.572 119.914 0.106 0.000 2.509 42 V HA 0.167 4.287 4.120 -0.000 0.000 0.297 42 V C -0.690 175.543 176.094 0.232 0.000 1.014 42 V CA 0.735 63.209 62.300 0.291 0.000 1.127 42 V CB 0.183 32.099 31.823 0.156 0.000 0.925 42 V HN 0.382 nan 8.190 nan 0.000 0.480 43 K N 5.340 125.883 120.400 0.239 0.000 2.435 43 K HA 0.424 4.744 4.320 -0.000 0.000 0.251 43 K C 0.053 176.687 176.600 0.058 0.000 0.954 43 K CA -0.853 55.487 56.287 0.090 0.000 0.820 43 K CB 1.874 34.375 32.500 0.002 0.000 1.292 43 K HN 0.768 nan 8.250 nan 0.000 0.436 44 H N 0.887 119.942 119.070 -0.025 0.000 2.986 44 H HA 0.144 4.700 4.556 -0.000 0.000 0.267 44 H C 0.813 176.109 175.328 -0.053 0.000 1.072 44 H CA 1.099 57.122 56.048 -0.041 0.000 1.202 44 H CB 0.848 30.610 29.762 0.000 0.000 1.535 44 H HN 0.863 nan 8.280 nan 0.000 0.522 45 A N 1.189 123.999 122.820 -0.018 0.000 1.888 45 A HA -0.369 3.951 4.320 -0.000 0.000 0.344 45 A C 1.144 178.749 177.584 0.035 0.000 1.767 45 A CA 2.545 54.559 52.037 -0.038 0.000 1.063 45 A CB -1.474 17.456 19.000 -0.117 0.000 1.470 45 A HN 0.547 nan 8.150 nan 0.000 0.706 46 D N -4.297 116.111 120.400 0.012 0.000 1.810 46 D HA 0.119 4.759 4.640 -0.000 0.000 0.468 46 D C 0.341 176.722 176.300 0.135 0.000 1.071 46 D CA 0.565 54.644 54.000 0.131 0.000 1.103 46 D CB -0.257 40.574 40.800 0.052 0.000 1.846 46 D HN 0.419 nan 8.370 nan 0.000 0.522 47 N N 0.360 119.014 118.700 -0.077 0.000 2.194 47 N HA 0.128 4.868 4.740 -0.000 0.000 0.231 47 N C 0.419 175.788 175.510 -0.236 0.000 1.247 47 N CA 0.428 53.435 53.050 -0.072 0.000 0.884 47 N CB 1.985 40.460 38.487 -0.021 0.000 1.146 47 N HN 0.339 nan 8.380 nan 0.000 0.516 48 T N -2.075 112.190 114.554 -0.482 0.000 2.412 48 T HA 0.626 4.976 4.350 -0.000 0.000 0.202 48 T C -0.469 173.860 174.700 -0.618 0.000 0.848 48 T CA -0.476 61.376 62.100 -0.413 0.000 1.196 48 T CB 1.125 69.832 68.868 -0.268 0.000 2.323 48 T HN -0.122 nan 8.240 nan 0.000 0.482 49 L N 0.884 121.840 121.223 -0.446 0.000 3.953 49 L HA 0.340 4.680 4.340 -0.000 0.000 0.212 49 L C -1.278 175.169 176.870 -0.704 0.000 1.067 49 L CA 0.097 54.691 54.840 -0.410 0.000 1.376 49 L CB -0.190 41.778 42.059 -0.152 0.000 1.648 49 L HN 0.907 nan 8.230 nan 0.000 0.727 50 T N 2.299 116.459 114.554 -0.657 0.000 2.888 50 T HA 0.820 5.170 4.350 -0.000 0.000 0.284 50 T C -0.354 173.909 174.700 -0.729 0.000 1.017 50 T CA -0.094 61.535 62.100 -0.785 0.000 1.022 50 T CB 1.165 69.825 68.868 -0.347 0.000 1.013 50 T HN 0.191 nan 8.240 nan 0.000 0.465 51 F N -0.062 119.867 119.950 -0.034 0.000 2.631 51 F HA 0.911 5.438 4.527 -0.000 0.000 0.350 51 F C 0.854 176.578 175.800 -0.126 0.000 1.080 51 F CA -1.023 56.939 58.000 -0.064 0.000 1.026 51 F CB 1.143 40.114 39.000 -0.049 0.000 1.347 51 F HN 0.784 nan 8.300 nan 0.000 0.501 52 G N -0.926 107.880 108.800 0.011 0.000 2.721 52 G HA2 0.690 4.650 3.960 -0.000 0.000 0.296 52 G HA3 0.690 4.650 3.960 -0.000 0.000 0.296 52 G C -3.255 171.448 174.900 -0.329 0.000 1.383 52 G CA -1.496 43.437 45.100 -0.278 0.000 0.788 52 G HN 0.356 nan 8.290 nan 0.000 0.500 53 P HA 0.536 nan 4.420 nan 0.000 0.338 53 P C -0.744 176.372 177.300 -0.306 0.000 1.308 53 P CA -0.500 62.334 63.100 -0.442 0.000 0.753 53 P CB 1.374 32.654 31.700 -0.700 0.000 1.579 54 R N -1.966 118.384 120.500 -0.249 0.000 2.817 54 R HA 0.304 4.644 4.340 -0.000 0.000 0.268 54 R C -0.566 175.568 176.300 -0.277 0.000 1.027 54 R CA -0.837 55.093 56.100 -0.282 0.000 0.928 54 R CB 0.647 30.730 30.300 -0.362 0.000 1.228 54 R HN 0.409 nan 8.270 nan 0.000 0.469 55 D N 1.002 121.213 120.400 -0.316 0.000 2.368 55 D HA 0.025 4.665 4.640 -0.000 0.000 0.268 55 D C 0.537 176.792 176.300 -0.075 0.000 1.298 55 D CA 1.315 55.213 54.000 -0.170 0.000 0.938 55 D CB 0.321 41.042 40.800 -0.132 0.000 1.101 55 D HN 0.721 nan 8.370 nan 0.000 0.509 56 G N 3.673 112.524 108.800 0.084 0.000 2.338 56 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.296 56 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.296 56 G C -0.098 175.064 174.900 0.436 0.000 1.040 56 G CA 0.459 45.684 45.100 0.209 0.000 1.004 56 G HN 0.617 nan 8.290 nan 0.000 0.509 57 Y N -0.739 119.583 120.300 0.036 0.000 2.833 57 Y HA 0.660 5.210 4.550 -0.000 0.000 0.323 57 Y C 1.058 176.980 175.900 0.037 0.000 1.220 57 Y CA -1.058 57.057 58.100 0.026 0.000 1.174 57 Y CB 1.070 39.536 38.460 0.010 0.000 1.404 57 Y HN 0.436 nan 8.280 nan 0.000 0.607 58 A N 1.023 123.949 122.820 0.177 0.000 2.462 58 A HA 0.111 4.431 4.320 -0.000 0.000 0.243 58 A C -0.454 177.201 177.584 0.118 0.000 1.076 58 A CA -0.204 51.893 52.037 0.099 0.000 0.773 58 A CB -0.605 18.423 19.000 0.046 0.000 1.010 58 A HN 0.809 nan 8.150 nan 0.000 0.493 59 D N 1.155 121.617 120.400 0.104 0.000 3.172 59 D HA -0.031 4.609 4.640 -0.000 0.000 0.196 59 D C 0.474 176.861 176.300 0.145 0.000 1.270 59 D CA 1.113 55.184 54.000 0.118 0.000 0.665 59 D CB -1.671 39.181 40.800 0.085 0.000 0.923 59 D HN 0.797 nan 8.370 nan 0.000 0.400 60 G N -1.199 107.716 108.800 0.192 0.000 2.634 60 G HA2 0.327 4.287 3.960 -0.000 0.000 0.255 60 G HA3 0.327 4.287 3.960 -0.000 0.000 0.255 60 G C 0.488 175.582 174.900 0.323 0.000 1.205 60 G CA -0.180 45.011 45.100 0.152 0.000 0.884 60 G HN 0.492 nan 8.290 nan 0.000 0.549 61 W N -1.161 120.162 121.300 0.039 0.000 0.644 61 W HA -0.349 4.311 4.660 -0.000 0.000 0.217 61 W C 2.296 178.840 176.519 0.041 0.000 0.935 61 W CA 2.349 59.719 57.345 0.042 0.000 0.519 61 W CB -1.725 27.755 29.460 0.034 0.000 1.885 61 W HN 0.810 nan 8.180 nan 0.000 0.774 62 A N -0.585 122.402 122.820 0.279 0.000 2.121 62 A HA -0.089 4.231 4.320 -0.000 0.000 0.218 62 A C 1.756 179.402 177.584 0.103 0.000 1.154 62 A CA 2.074 54.206 52.037 0.159 0.000 0.679 62 A CB -0.516 18.559 19.000 0.125 0.000 0.795 62 A HN 0.486 nan 8.150 nan 0.000 0.458 63 Q N -1.390 118.464 119.800 0.089 0.000 2.408 63 Q HA 0.384 4.724 4.340 -0.000 0.000 0.205 63 Q C 1.583 177.587 176.000 0.006 0.000 0.919 63 Q CA 1.000 56.825 55.803 0.037 0.000 0.932 63 Q CB -0.090 28.665 28.738 0.028 0.000 1.058 63 Q HN 0.526 nan 8.270 nan 0.000 0.517 64 A N -1.191 121.650 122.820 0.035 0.000 1.993 64 A HA 0.301 4.621 4.320 -0.000 0.000 0.207 64 A C 2.044 179.689 177.584 0.102 0.000 1.224 64 A CA 0.660 52.719 52.037 0.037 0.000 0.749 64 A CB -0.683 18.343 19.000 0.043 0.000 0.884 64 A HN 0.427 nan 8.150 nan 0.000 0.467 65 G N 0.306 109.185 108.800 0.131 0.000 2.442 65 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.219 65 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.219 65 G C 1.764 176.718 174.900 0.090 0.000 1.141 65 G CA 2.264 47.446 45.100 0.136 0.000 0.763 65 G HN 0.654 nan 8.290 nan 0.000 0.554 66 T N -0.634 113.952 114.554 0.052 0.000 2.737 66 T HA 0.173 4.523 4.350 -0.000 0.000 0.265 66 T C 2.614 177.305 174.700 -0.015 0.000 1.038 66 T CA 1.794 63.907 62.100 0.021 0.000 1.144 66 T CB -0.547 68.326 68.868 0.009 0.000 0.866 66 T HN 0.371 nan 8.240 nan 0.000 0.434 67 A N 2.036 124.816 122.820 -0.067 0.000 1.948 67 A HA -0.116 4.204 4.320 -0.000 0.000 0.220 67 A C 2.546 179.995 177.584 -0.225 0.000 1.177 67 A CA 1.719 53.638 52.037 -0.198 0.000 0.636 67 A CB -0.796 18.008 19.000 -0.327 0.000 0.815 67 A HN 0.430 nan 8.150 nan 0.000 0.449 68 R N -0.198 120.289 120.500 -0.022 0.000 2.062 68 R HA -0.008 4.332 4.340 -0.000 0.000 0.229 68 R C 2.315 178.715 176.300 0.166 0.000 1.128 68 R CA 1.575 57.840 56.100 0.275 0.000 0.960 68 R CB -0.826 29.739 30.300 0.442 0.000 0.855 68 R HN 0.426 nan 8.270 nan 0.000 0.432 69 A N 1.334 124.216 122.820 0.103 0.000 1.972 69 A HA -0.166 4.154 4.320 -0.000 0.000 0.219 69 A C 2.175 179.798 177.584 0.065 0.000 1.169 69 A CA 1.719 53.805 52.037 0.081 0.000 0.635 69 A CB -0.396 18.639 19.000 0.058 0.000 0.810 69 A HN 0.406 nan 8.150 nan 0.000 0.446 70 L N -3.005 118.237 121.223 0.032 0.000 2.168 70 L HA 0.209 4.549 4.340 -0.000 0.000 0.203 70 L C 2.042 178.935 176.870 0.038 0.000 1.078 70 L CA 0.930 55.781 54.840 0.018 0.000 0.780 70 L CB -0.875 41.174 42.059 -0.018 0.000 0.939 70 L HN 0.160 nan 8.230 nan 0.000 0.451 71 L N 1.667 122.898 121.223 0.013 0.000 2.056 71 L HA -0.159 4.181 4.340 -0.000 0.000 0.207 71 L C 2.584 179.529 176.870 0.126 0.000 1.078 71 L CA 2.291 57.152 54.840 0.035 0.000 0.749 71 L CB -1.131 40.888 42.059 -0.068 0.000 0.901 71 L HN 0.796 nan 8.230 nan 0.000 0.433 72 N N -0.287 118.512 118.700 0.165 0.000 2.142 72 N HA -0.191 4.549 4.740 -0.000 0.000 0.186 72 N C 1.681 177.279 175.510 0.147 0.000 1.023 72 N CA 1.905 55.054 53.050 0.164 0.000 0.852 72 N CB -0.481 38.104 38.487 0.163 0.000 0.998 72 N HN 0.437 nan 8.380 nan 0.000 0.424 73 S N 0.015 115.818 115.700 0.170 0.000 2.453 73 S HA -0.015 4.455 4.470 -0.000 0.000 0.231 73 S C 2.137 176.939 174.600 0.337 0.000 1.005 73 S CA 0.371 58.738 58.200 0.278 0.000 0.949 73 S CB -0.439 62.922 63.200 0.269 0.000 0.774 73 S HN 0.310 nan 8.310 nan 0.000 0.510 74 M N 1.077 120.801 119.600 0.207 0.000 2.175 74 M HA -0.009 4.471 4.480 -0.000 0.000 0.264 74 M C 1.840 178.220 176.300 0.134 0.000 1.063 74 M CA 1.302 56.708 55.300 0.177 0.000 1.119 74 M CB -0.196 32.465 32.600 0.103 0.000 1.377 74 M HN 0.284 nan 8.290 nan 0.000 0.415 75 V N 0.442 120.421 119.914 0.109 0.000 2.719 75 V HA -0.196 3.924 4.120 -0.000 0.000 0.252 75 V C 2.040 178.146 176.094 0.020 0.000 1.065 75 V CA 0.894 63.236 62.300 0.070 0.000 1.086 75 V CB -0.477 31.398 31.823 0.087 0.000 0.700 75 V HN 0.434 nan 8.190 nan 0.000 0.467 76 I N 0.846 121.420 120.570 0.007 0.000 3.111 76 I HA 0.017 4.187 4.170 -0.000 0.000 0.272 76 I C 2.170 178.102 176.117 -0.309 0.000 1.268 76 I CA 1.443 62.675 61.300 -0.114 0.000 1.467 76 I CB -1.485 36.457 38.000 -0.097 0.000 1.087 76 I HN 0.372 nan 8.210 nan 0.000 0.467 77 G N 0.631 109.312 108.800 -0.199 0.000 2.784 77 G HA2 0.084 4.044 3.960 -0.000 0.000 0.208 77 G HA3 0.084 4.044 3.960 -0.000 0.000 0.208 77 G C 1.588 176.457 174.900 -0.053 0.000 1.120 77 G CA 0.676 45.637 45.100 -0.232 0.000 0.774 77 G HN 0.300 nan 8.290 nan 0.000 0.528 78 V N -0.554 119.354 119.914 -0.010 0.000 2.719 78 V HA 0.117 4.237 4.120 -0.000 0.000 0.252 78 V C 1.630 177.714 176.094 -0.017 0.000 1.065 78 V CA 1.894 64.198 62.300 0.006 0.000 1.086 78 V CB -0.608 31.229 31.823 0.023 0.000 0.700 78 V HN 0.302 nan 8.190 nan 0.000 0.467 79 T N -3.448 111.081 114.554 -0.040 0.000 3.448 79 T HA 0.506 4.856 4.350 -0.000 0.000 0.271 79 T C 0.459 175.119 174.700 -0.067 0.000 1.002 79 T CA 0.115 62.191 62.100 -0.040 0.000 0.995 79 T CB 0.685 69.538 68.868 -0.024 0.000 1.153 79 T HN 0.455 nan 8.240 nan 0.000 0.510 80 E N 0.444 120.585 120.200 -0.098 0.000 2.476 80 E HA 0.309 4.659 4.350 -0.000 0.000 0.267 80 E C 0.585 177.101 176.600 -0.139 0.000 1.111 80 E CA 0.993 57.318 56.400 -0.124 0.000 1.903 80 E CB 0.810 30.407 29.700 -0.172 0.000 3.037 80 E HN 0.796 nan 8.360 nan 0.000 1.041 81 G N 0.814 109.485 108.800 -0.215 0.000 2.541 81 G HA2 -0.037 3.923 3.960 -0.000 0.000 0.686 81 G HA3 -0.037 3.923 3.960 -0.000 0.000 0.686 81 G C -0.927 173.788 174.900 -0.309 0.000 1.286 81 G CA -0.250 44.754 45.100 -0.159 0.000 0.894 81 G HN 0.039 nan 8.290 nan 0.000 0.575 82 F N 0.346 120.305 119.950 0.015 0.000 2.594 82 F HA 0.761 5.288 4.527 -0.000 0.000 0.335 82 F C 1.592 177.404 175.800 0.019 0.000 1.058 82 F CA 0.248 58.258 58.000 0.017 0.000 0.981 82 F CB 1.746 40.757 39.000 0.019 0.000 1.289 82 F HN 0.904 nan 8.300 nan 0.000 0.490 83 T N -0.257 114.474 114.554 0.294 0.000 2.887 83 T HA 0.445 4.795 4.350 -0.000 0.000 0.371 83 T C -0.692 174.085 174.700 0.128 0.000 1.126 83 T CA -0.439 61.755 62.100 0.156 0.000 1.043 83 T CB 0.404 69.349 68.868 0.127 0.000 1.362 83 T HN 0.648 nan 8.240 nan 0.000 0.525 84 K N -0.576 119.883 120.400 0.098 0.000 2.772 84 K HA 0.432 4.752 4.320 -0.000 0.000 0.292 84 K C -2.004 174.655 176.600 0.098 0.000 1.049 84 K CA -1.078 55.268 56.287 0.097 0.000 0.846 84 K CB 1.216 33.764 32.500 0.081 0.000 1.514 84 K HN 1.221 nan 8.250 nan 0.000 0.373 85 K N -0.264 120.212 120.400 0.126 0.000 3.102 85 K HA 0.332 4.652 4.320 -0.000 0.000 0.359 85 K C -1.686 175.040 176.600 0.209 0.000 1.208 85 K CA -0.932 55.440 56.287 0.142 0.000 0.955 85 K CB 0.198 32.768 32.500 0.116 0.000 1.311 85 K HN 0.501 nan 8.250 nan 0.000 0.405 86 L N 2.030 123.354 121.223 0.169 0.000 2.310 86 L HA 0.026 4.366 4.340 -0.000 0.000 0.266 86 L C -0.591 176.346 176.870 0.112 0.000 1.432 86 L CA -0.398 54.530 54.840 0.146 0.000 0.696 86 L CB 1.243 43.331 42.059 0.049 0.000 0.898 86 L HN 0.776 nan 8.230 nan 0.000 0.534 87 Q N 1.310 121.186 119.800 0.127 0.000 2.454 87 Q HA 0.607 4.947 4.340 -0.000 0.000 0.247 87 Q C -0.828 175.235 176.000 0.105 0.000 1.028 87 Q CA -0.397 55.465 55.803 0.099 0.000 0.910 87 Q CB 1.523 30.310 28.738 0.082 0.000 1.276 87 Q HN 0.317 nan 8.270 nan 0.000 0.489 88 L N -1.239 120.045 121.223 0.101 0.000 2.469 88 L HA 0.801 5.141 4.340 -0.000 0.000 0.256 88 L C -1.302 175.607 176.870 0.065 0.000 1.006 88 L CA -1.101 53.816 54.840 0.130 0.000 0.832 88 L CB 1.735 43.925 42.059 0.219 0.000 1.421 88 L HN 0.468 nan 8.230 nan 0.000 0.410 89 V N 0.471 120.395 119.914 0.017 0.000 2.638 89 V HA 1.025 5.145 4.120 -0.000 0.000 0.306 89 V C 0.399 176.185 176.094 -0.513 0.000 1.052 89 V CA 0.574 62.778 62.300 -0.160 0.000 0.885 89 V CB 0.705 32.484 31.823 -0.074 0.000 0.999 89 V HN 1.377 nan 8.190 nan 0.000 0.424 90 G N 3.039 111.347 108.800 -0.820 0.000 2.579 90 G HA2 0.376 4.336 3.960 -0.000 0.000 0.080 90 G HA3 0.376 4.336 3.960 -0.000 0.000 0.080 90 G C -0.241 174.172 174.900 -0.812 0.000 1.040 90 G CA 0.640 44.990 45.100 -1.249 0.000 1.118 90 G HN 1.164 nan 8.290 nan 0.000 0.485 91 V N -1.846 117.653 119.914 -0.690 0.000 6.522 91 V HA 0.769 4.889 4.120 -0.000 0.000 0.165 91 V C 2.490 178.734 176.094 0.250 0.000 1.400 91 V CA 1.336 63.610 62.300 -0.042 0.000 1.067 91 V CB -0.212 31.663 31.823 0.087 0.000 2.145 91 V HN 1.841 nan 8.190 nan 0.000 0.311 92 G N -0.965 108.020 108.800 0.307 0.000 2.657 92 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.224 92 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.224 92 G C 0.622 175.690 174.900 0.280 0.000 1.086 92 G CA 1.108 46.344 45.100 0.226 0.000 0.730 92 G HN 0.729 nan 8.290 nan 0.000 0.602 93 Y N 1.831 122.151 120.300 0.034 0.000 2.431 93 Y HA -0.194 4.356 4.550 -0.000 0.000 0.431 93 Y C 1.662 177.588 175.900 0.044 0.000 1.249 93 Y CA 0.250 58.379 58.100 0.048 0.000 1.726 93 Y CB -0.407 38.079 38.460 0.045 0.000 1.185 93 Y HN 0.422 nan 8.280 nan 0.000 0.434 94 R N 2.395 122.976 120.500 0.135 0.000 2.748 94 R HA 0.953 5.293 4.340 -0.000 0.000 0.220 94 R C -0.707 175.640 176.300 0.079 0.000 1.404 94 R CA -0.646 55.510 56.100 0.094 0.000 1.039 94 R CB 1.327 31.665 30.300 0.065 0.000 1.904 94 R HN 0.448 nan 8.270 nan 0.000 0.529 95 A N -0.933 121.922 122.820 0.058 0.000 1.712 95 A HA 0.436 4.756 4.320 -0.000 0.000 0.257 95 A C -0.052 177.553 177.584 0.036 0.000 1.384 95 A CA -0.052 52.014 52.037 0.048 0.000 1.166 95 A CB 0.125 19.157 19.000 0.054 0.000 1.052 95 A HN 0.849 nan 8.150 nan 0.000 0.575 96 A N 1.071 123.909 122.820 0.029 0.000 2.014 96 A HA 0.350 4.670 4.320 -0.000 0.000 0.218 96 A C 1.538 179.132 177.584 0.016 0.000 1.163 96 A CA 1.417 53.467 52.037 0.022 0.000 0.652 96 A CB -1.011 18.000 19.000 0.019 0.000 0.808 96 A HN 2.291 nan 8.150 nan 0.000 0.449 97 V N -2.029 117.893 119.914 0.014 0.000 5.827 97 V HA -0.259 3.861 4.120 -0.000 0.000 0.194 97 V C -0.156 175.940 176.094 0.003 0.000 0.697 97 V CA 1.461 63.765 62.300 0.006 0.000 0.531 97 V CB -2.528 29.301 31.823 0.009 0.000 0.266 97 V HN 0.512 nan 8.190 nan 0.000 0.447 98 K N 2.887 123.286 120.400 -0.000 0.000 2.307 98 K HA 0.481 4.801 4.320 -0.000 0.000 0.240 98 K C 1.557 178.154 176.600 -0.006 0.000 1.214 98 K CA 0.347 56.633 56.287 -0.001 0.000 1.149 98 K CB 0.349 32.850 32.500 0.001 0.000 1.668 98 K HN 1.277 nan 8.250 nan 0.000 0.314 99 G N 2.718 111.515 108.800 -0.005 0.000 5.452 99 G HA2 -0.426 3.534 3.960 -0.000 0.000 0.310 99 G HA3 -0.426 3.534 3.960 -0.000 0.000 0.310 99 G C 0.711 175.602 174.900 -0.015 0.000 1.392 99 G CA 0.602 45.697 45.100 -0.008 0.000 0.942 99 G HN 0.625 nan 8.290 nan 0.000 0.776 100 N N 0.421 119.108 118.700 -0.022 0.000 2.166 100 N HA 0.213 4.953 4.740 -0.000 0.000 0.213 100 N C 0.484 175.963 175.510 -0.051 0.000 1.222 100 N CA 0.971 53.998 53.050 -0.038 0.000 0.900 100 N CB 0.416 38.882 38.487 -0.036 0.000 1.055 100 N HN 0.726 nan 8.380 nan 0.000 0.515 101 V N 2.602 122.497 119.914 -0.032 0.000 2.439 101 V HA 0.303 4.423 4.120 -0.000 0.000 0.271 101 V C 0.360 176.438 176.094 -0.026 0.000 1.040 101 V CA -0.208 62.075 62.300 -0.028 0.000 1.002 101 V CB 0.459 32.275 31.823 -0.012 0.000 1.000 101 V HN 0.114 nan 8.190 nan 0.000 0.477 102 I N 5.352 125.900 120.570 -0.035 0.000 2.382 102 I HA 0.464 4.634 4.170 -0.000 0.000 0.286 102 I C -0.442 175.692 176.117 0.028 0.000 1.002 102 I CA -0.260 61.032 61.300 -0.013 0.000 1.135 102 I CB 1.519 39.492 38.000 -0.046 0.000 1.288 102 I HN 0.626 nan 8.210 nan 0.000 0.448 103 N N 6.840 125.559 118.700 0.033 0.000 2.225 103 N HA 0.790 5.530 4.740 -0.000 0.000 0.298 103 N C -1.431 174.103 175.510 0.040 0.000 1.076 103 N CA -0.581 52.492 53.050 0.039 0.000 0.792 103 N CB 2.518 41.019 38.487 0.023 0.000 1.498 103 N HN 0.368 nan 8.380 nan 0.000 0.474 104 L N -0.019 121.224 121.223 0.033 0.000 2.434 104 L HA 0.616 4.956 4.340 -0.000 0.000 0.260 104 L C -0.491 176.371 176.870 -0.014 0.000 0.983 104 L CA -0.896 53.957 54.840 0.022 0.000 0.820 104 L CB 2.207 44.291 42.059 0.042 0.000 1.361 104 L HN 0.476 nan 8.230 nan 0.000 0.410 105 S N 2.798 118.477 115.700 -0.036 0.000 2.457 105 S HA 0.509 4.979 4.470 -0.000 0.000 0.216 105 S C -0.232 174.206 174.600 -0.270 0.000 1.392 105 S CA -0.564 57.604 58.200 -0.055 0.000 1.102 105 S CB -0.256 62.949 63.200 0.009 0.000 1.114 105 S HN 0.547 nan 8.310 nan 0.000 0.484 106 L N 3.325 124.392 121.223 -0.259 0.000 3.084 106 L HA 0.483 4.823 4.340 -0.000 0.000 0.238 106 L C 1.273 177.772 176.870 -0.618 0.000 1.327 106 L CA -0.429 53.950 54.840 -0.768 0.000 1.094 106 L CB -0.191 41.674 42.059 -0.323 0.000 1.477 106 L HN 0.777 nan 8.230 nan 0.000 0.514 107 G N -0.329 108.217 108.800 -0.422 0.000 2.171 107 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.238 107 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.238 107 G C -0.244 174.228 174.900 -0.713 0.000 1.039 107 G CA -0.168 44.660 45.100 -0.453 0.000 0.759 107 G HN 0.307 nan 8.290 nan 0.000 0.501 108 F N -0.677 119.153 119.950 -0.199 0.000 2.712 108 F HA 0.685 5.212 4.527 0.000 0.000 0.367 108 F C 1.593 177.258 175.800 -0.224 0.000 1.132 108 F CA -0.238 57.596 58.000 -0.275 0.000 1.066 108 F CB 0.999 39.693 39.000 -0.511 0.000 1.416 108 F HN 0.071 nan 8.300 nan 0.000 0.515 109 S N -1.418 114.266 115.700 -0.027 0.000 2.444 109 S HA 0.046 4.516 4.470 -0.000 0.000 0.223 109 S C 0.464 175.076 174.600 0.021 0.000 1.054 109 S CA 0.132 58.348 58.200 0.027 0.000 0.947 109 S CB -0.755 62.514 63.200 0.116 0.000 0.850 109 S HN 0.627 nan 8.310 nan 0.000 0.527 110 H N 3.081 122.166 119.070 0.024 0.000 2.547 110 H HA 0.639 5.195 4.556 -0.000 0.000 0.362 110 H C -2.805 172.479 175.328 -0.074 0.000 1.181 110 H CA -2.019 54.006 56.048 -0.039 0.000 1.376 110 H CB -0.458 29.254 29.762 -0.084 0.000 1.488 110 H HN 0.208 nan 8.280 nan 0.000 0.583 111 P HA 0.118 nan 4.420 nan 0.000 0.301 111 P C 1.051 178.288 177.300 -0.106 0.000 1.309 111 P CA -0.780 62.280 63.100 -0.066 0.000 0.782 111 P CB 1.565 33.260 31.700 -0.009 0.000 1.282 112 V N -0.194 119.679 119.914 -0.068 0.000 2.233 112 V HA -0.238 3.882 4.120 -0.000 0.000 0.247 112 V C 0.718 176.839 176.094 0.044 0.000 1.050 112 V CA 2.593 64.888 62.300 -0.008 0.000 1.010 112 V CB -1.394 30.548 31.823 0.199 0.000 0.637 112 V HN 0.690 nan 8.190 nan 0.000 0.444 113 D N -1.648 118.790 120.400 0.064 0.000 3.076 113 D HA -0.195 4.445 4.640 -0.000 0.000 0.218 113 D C 0.368 176.743 176.300 0.126 0.000 1.156 113 D CA 1.263 55.299 54.000 0.061 0.000 0.921 113 D CB -1.516 39.298 40.800 0.024 0.000 1.113 113 D HN 0.800 nan 8.370 nan 0.000 0.418 114 H N 1.038 120.151 119.070 0.072 0.000 2.595 114 H HA 0.251 4.807 4.556 -0.000 0.000 0.313 114 H C 0.858 176.210 175.328 0.040 0.000 1.023 114 H CA -0.514 55.580 56.048 0.076 0.000 1.218 114 H CB 1.254 31.106 29.762 0.150 0.000 1.403 114 H HN 0.014 nan 8.280 nan 0.000 0.477 115 Q N 5.544 125.163 119.800 -0.303 0.000 2.722 115 Q HA 0.287 4.627 4.340 -0.000 0.000 0.187 115 Q C -0.828 174.901 176.000 -0.452 0.000 1.110 115 Q CA -0.578 55.047 55.803 -0.297 0.000 0.798 115 Q CB 0.633 29.297 28.738 -0.122 0.000 3.872 115 Q HN 0.625 nan 8.270 nan 0.000 0.411 116 L N 0.890 121.982 121.223 -0.219 0.000 2.362 116 L HA 0.488 4.828 4.340 -0.000 0.000 0.271 116 L C -2.019 174.811 176.870 -0.067 0.000 1.002 116 L CA -2.109 52.640 54.840 -0.152 0.000 0.818 116 L CB 1.913 43.913 42.059 -0.097 0.000 1.298 116 L HN 0.549 nan 8.230 nan 0.000 0.420 117 P HA 0.186 nan 4.420 nan 0.000 0.339 117 P C 0.834 178.134 177.300 -0.000 0.000 1.376 117 P CA -0.151 62.949 63.100 0.001 0.000 0.797 117 P CB 0.225 31.937 31.700 0.021 0.000 1.872 118 A N -0.635 122.189 122.820 0.007 0.000 1.920 118 A HA -0.113 4.207 4.320 -0.000 0.000 0.229 118 A C 1.437 179.025 177.584 0.006 0.000 1.516 118 A CA 2.641 54.683 52.037 0.007 0.000 0.714 118 A CB -1.811 17.195 19.000 0.011 0.000 0.845 118 A HN 0.719 nan 8.150 nan 0.000 0.493 119 G N -2.431 106.374 108.800 0.009 0.000 4.357 119 G HA2 0.403 4.363 3.960 -0.000 0.000 0.234 119 G HA3 0.403 4.363 3.960 -0.000 0.000 0.234 119 G C -0.559 174.350 174.900 0.016 0.000 3.600 119 G CA 0.192 45.298 45.100 0.009 0.000 0.615 119 G HN 0.632 nan 8.290 nan 0.000 0.209 120 I N 3.353 123.930 120.570 0.011 0.000 2.555 120 I HA 0.361 4.531 4.170 -0.000 0.000 0.275 120 I C 0.661 176.782 176.117 0.006 0.000 1.082 120 I CA -0.101 61.210 61.300 0.018 0.000 1.167 120 I CB 0.534 38.548 38.000 0.024 0.000 1.312 120 I HN 0.298 nan 8.210 nan 0.000 0.493 121 T N 3.473 118.032 114.554 0.008 0.000 2.788 121 T HA 0.814 5.164 4.350 -0.000 0.000 0.287 121 T C 0.030 174.732 174.700 0.005 0.000 1.007 121 T CA -0.362 61.738 62.100 -0.001 0.000 1.005 121 T CB 1.986 70.855 68.868 0.002 0.000 1.012 121 T HN 0.779 nan 8.240 nan 0.000 0.530 122 A N 0.288 123.107 122.820 -0.001 0.000 2.608 122 A HA 0.719 5.039 4.320 -0.000 0.000 0.292 122 A C -0.992 176.595 177.584 0.005 0.000 1.066 122 A CA -0.759 51.282 52.037 0.006 0.000 0.676 122 A CB 1.563 20.565 19.000 0.004 0.000 1.277 122 A HN 0.984 nan 8.150 nan 0.000 0.413 123 E N 0.569 120.777 120.200 0.013 0.000 2.883 123 E HA 0.344 4.694 4.350 -0.000 0.000 0.355 123 E C -1.240 175.372 176.600 0.020 0.000 0.939 123 E CA -0.390 56.018 56.400 0.014 0.000 0.783 123 E CB 0.688 30.395 29.700 0.011 0.000 1.361 123 E HN 1.233 nan 8.360 nan 0.000 0.413 124 C N 3.105 122.419 119.300 0.023 0.000 2.365 124 C HA 0.648 5.108 4.460 -0.000 0.000 0.351 124 C C -1.028 173.979 174.990 0.027 0.000 1.240 124 C CA -1.562 57.474 59.018 0.029 0.000 2.062 124 C CB 0.508 28.269 27.740 0.035 0.000 2.387 124 C HN 0.565 nan 8.230 nan 0.000 0.537 125 P HA -0.064 nan 4.420 nan 0.000 0.199 125 P C 1.155 178.470 177.300 0.026 0.000 1.085 125 P CA 1.690 64.805 63.100 0.025 0.000 0.924 125 P CB -0.191 31.523 31.700 0.025 0.000 0.736 126 T N -0.817 113.754 114.554 0.029 0.000 3.976 126 T HA 0.033 4.383 4.350 -0.000 0.000 0.393 126 T C 0.933 175.656 174.700 0.038 0.000 1.208 126 T CA 0.346 62.465 62.100 0.032 0.000 0.970 126 T CB -0.397 68.490 68.868 0.032 0.000 1.759 126 T HN 0.086 nan 8.240 nan 0.000 0.527 127 Q N -0.522 119.306 119.800 0.046 0.000 2.113 127 Q HA 0.211 4.551 4.340 -0.000 0.000 0.225 127 Q C 1.684 177.730 176.000 0.076 0.000 0.786 127 Q CA 0.015 55.853 55.803 0.057 0.000 0.989 127 Q CB 0.390 29.163 28.738 0.058 0.000 1.174 127 Q HN 0.786 nan 8.270 nan 0.000 0.470 128 T N -2.455 112.139 114.554 0.067 0.000 3.065 128 T HA 0.112 4.462 4.350 -0.000 0.000 0.252 128 T C 0.584 175.330 174.700 0.077 0.000 1.099 128 T CA 0.278 62.424 62.100 0.076 0.000 1.063 128 T CB 0.061 68.959 68.868 0.050 0.000 0.948 128 T HN 0.359 nan 8.240 nan 0.000 0.506 129 E N 0.348 120.587 120.200 0.066 0.000 2.378 129 E HA 0.733 5.083 4.350 -0.000 0.000 0.265 129 E C -1.420 175.216 176.600 0.061 0.000 0.932 129 E CA -1.374 55.066 56.400 0.067 0.000 0.795 129 E CB 1.824 31.560 29.700 0.059 0.000 1.296 129 E HN 0.215 nan 8.360 nan 0.000 0.438 130 I N 1.214 121.821 120.570 0.062 0.000 2.644 130 I HA 0.251 4.421 4.170 -0.000 0.000 0.291 130 I C -1.019 175.131 176.117 0.055 0.000 1.180 130 I CA -1.283 60.047 61.300 0.051 0.000 1.040 130 I CB 2.331 40.357 38.000 0.042 0.000 1.255 130 I HN 0.528 nan 8.210 nan 0.000 0.422 131 V N 4.564 124.505 119.914 0.046 0.000 2.384 131 V HA 0.673 4.793 4.120 -0.000 0.000 0.287 131 V C -0.903 175.217 176.094 0.043 0.000 1.020 131 V CA -0.619 61.710 62.300 0.049 0.000 0.850 131 V CB 1.381 33.230 31.823 0.043 0.000 0.987 131 V HN 0.478 nan 8.190 nan 0.000 0.436 132 L N 5.102 126.356 121.223 0.051 0.000 2.343 132 L HA 0.627 4.967 4.340 -0.000 0.000 0.278 132 L C 0.035 176.940 176.870 0.058 0.000 0.996 132 L CA -0.329 54.537 54.840 0.044 0.000 0.831 132 L CB 1.607 43.689 42.059 0.039 0.000 1.232 132 L HN 0.647 nan 8.230 nan 0.000 0.413 133 K N 1.935 122.366 120.400 0.050 0.000 2.235 133 K HA 0.858 5.178 4.320 -0.000 0.000 0.266 133 K C 0.064 176.702 176.600 0.064 0.000 0.980 133 K CA -0.515 55.810 56.287 0.062 0.000 0.849 133 K CB 2.083 34.610 32.500 0.045 0.000 1.098 133 K HN 0.738 nan 8.250 nan 0.000 0.445 134 G N 0.184 109.041 108.800 0.096 0.000 2.695 134 G HA2 0.539 4.499 3.960 -0.000 0.000 0.290 134 G HA3 0.539 4.499 3.960 -0.000 0.000 0.290 134 G C -1.177 173.806 174.900 0.138 0.000 1.410 134 G CA -0.897 44.260 45.100 0.095 0.000 0.844 134 G HN 0.515 nan 8.290 nan 0.000 0.478 135 A N 0.305 123.192 122.820 0.112 0.000 3.012 135 A HA 0.619 4.939 4.320 -0.000 0.000 0.295 135 A C -0.095 177.586 177.584 0.161 0.000 1.338 135 A CA 0.044 52.157 52.037 0.127 0.000 0.981 135 A CB -0.359 18.683 19.000 0.070 0.000 1.091 135 A HN 0.573 nan 8.150 nan 0.000 0.602 136 D N -0.673 119.854 120.400 0.211 0.000 2.087 136 D HA 0.003 4.643 4.640 -0.000 0.000 0.161 136 D C 0.405 176.697 176.300 -0.013 0.000 1.196 136 D CA -0.331 53.745 54.000 0.127 0.000 0.916 136 D CB 0.391 41.227 40.800 0.060 0.000 2.216 136 D HN 0.101 nan 8.370 nan 0.000 0.512 137 K N 2.124 122.349 120.400 -0.293 0.000 2.209 137 K HA -0.124 4.196 4.320 -0.000 0.000 0.204 137 K C 1.279 177.710 176.600 -0.282 0.000 1.048 137 K CA 1.065 56.985 56.287 -0.611 0.000 0.940 137 K CB 0.202 31.881 32.500 -1.368 0.000 0.729 137 K HN 0.415 nan 8.250 nan 0.000 0.451 138 Q N 0.254 119.948 119.800 -0.176 0.000 2.387 138 Q HA -0.009 4.331 4.340 -0.000 0.000 0.211 138 Q C 0.251 176.215 176.000 -0.061 0.000 0.952 138 Q CA 0.112 55.853 55.803 -0.103 0.000 0.957 138 Q CB 0.398 29.093 28.738 -0.072 0.000 1.002 138 Q HN 0.207 nan 8.270 nan 0.000 0.502 139 V N -0.907 118.974 119.914 -0.056 0.000 3.161 139 V HA -0.055 4.065 4.120 -0.000 0.000 0.228 139 V C 1.523 177.610 176.094 -0.011 0.000 1.415 139 V CA 0.441 62.728 62.300 -0.021 0.000 1.285 139 V CB -0.037 31.785 31.823 -0.002 0.000 1.100 139 V HN 0.503 nan 8.190 nan 0.000 0.478 140 I N 0.231 120.792 120.570 -0.014 0.000 3.241 140 I HA 0.152 4.322 4.170 -0.000 0.000 0.280 140 I C 1.551 177.676 176.117 0.013 0.000 1.320 140 I CA 1.714 63.021 61.300 0.012 0.000 1.413 140 I CB -0.380 37.643 38.000 0.039 0.000 1.060 140 I HN 0.237 nan 8.210 nan 0.000 0.500 141 G N 0.329 109.122 108.800 -0.012 0.000 2.784 141 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.208 141 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.208 141 G C 1.387 176.282 174.900 -0.008 0.000 1.120 141 G CA 0.243 45.349 45.100 0.010 0.000 0.774 141 G HN 0.359 nan 8.290 nan 0.000 0.528 142 Q N 1.245 121.034 119.800 -0.020 0.000 1.994 142 Q HA -0.056 4.284 4.340 -0.000 0.000 0.198 142 Q C 2.573 178.555 176.000 -0.031 0.000 0.976 142 Q CA 2.258 58.046 55.803 -0.026 0.000 0.828 142 Q CB -0.612 28.114 28.738 -0.020 0.000 0.894 142 Q HN 0.429 nan 8.270 nan 0.000 0.432 143 V N -1.185 118.730 119.914 0.002 0.000 3.217 143 V HA 0.204 4.324 4.120 -0.000 0.000 0.264 143 V C 1.830 177.926 176.094 0.004 0.000 1.135 143 V CA 1.405 63.732 62.300 0.045 0.000 1.142 143 V CB -0.857 31.032 31.823 0.111 0.000 0.754 143 V HN 0.341 nan 8.190 nan 0.000 0.484 144 A N 0.849 123.650 122.820 -0.032 0.000 1.930 144 A HA 0.294 4.614 4.320 -0.000 0.000 0.215 144 A C 2.426 179.905 177.584 -0.176 0.000 1.176 144 A CA 1.486 53.471 52.037 -0.087 0.000 0.632 144 A CB -0.896 18.088 19.000 -0.026 0.000 0.819 144 A HN 1.011 nan 8.150 nan 0.000 0.445 145 A N 0.009 122.750 122.820 -0.131 0.000 2.178 145 A HA -0.111 4.209 4.320 -0.000 0.000 0.218 145 A C 1.411 178.862 177.584 -0.222 0.000 1.157 145 A CA 1.711 53.659 52.037 -0.149 0.000 0.689 145 A CB -0.349 18.598 19.000 -0.088 0.000 0.787 145 A HN 0.505 nan 8.150 nan 0.000 0.465 146 D N -0.418 119.811 120.400 -0.285 0.000 2.323 146 D HA 0.069 4.709 4.640 -0.000 0.000 0.218 146 D C 1.900 177.767 176.300 -0.723 0.000 0.973 146 D CA 0.520 54.221 54.000 -0.498 0.000 0.890 146 D CB -0.234 40.206 40.800 -0.600 0.000 1.011 146 D HN 0.452 nan 8.370 nan 0.000 0.499 147 L N 1.118 122.070 121.223 -0.451 0.000 2.068 147 L HA 0.024 4.364 4.340 -0.000 0.000 0.204 147 L C 2.662 179.345 176.870 -0.312 0.000 1.076 147 L CA 0.691 55.305 54.840 -0.375 0.000 0.753 147 L CB -0.418 41.548 42.059 -0.154 0.000 0.910 147 L HN -0.015 nan 8.230 nan 0.000 0.439 148 R N 1.426 121.732 120.500 -0.322 0.000 2.117 148 R HA -0.106 4.234 4.340 -0.000 0.000 0.243 148 R C 1.628 177.810 176.300 -0.196 0.000 1.143 148 R CA 1.079 56.990 56.100 -0.315 0.000 0.968 148 R CB -0.681 29.326 30.300 -0.489 0.000 0.863 148 R HN 0.248 nan 8.270 nan 0.000 0.444 149 A N 0.437 123.113 122.820 -0.241 0.000 2.550 149 A HA 0.089 4.409 4.320 -0.000 0.000 0.238 149 A C 0.638 178.204 177.584 -0.030 0.000 1.783 149 A CA 0.785 52.730 52.037 -0.153 0.000 0.940 149 A CB -0.766 18.108 19.000 -0.211 0.000 1.597 149 A HN 0.575 nan 8.150 nan 0.000 0.713 150 Y N -2.549 117.715 120.300 -0.061 0.000 2.709 150 Y HA -0.423 4.127 4.550 -0.000 0.000 0.481 150 Y C 2.402 178.353 175.900 0.085 0.000 1.059 150 Y CA 1.726 59.789 58.100 -0.061 0.000 3.016 150 Y CB -1.137 37.238 38.460 -0.142 0.000 1.024 150 Y HN 0.626 nan 8.280 nan 0.000 0.589 151 R N 1.232 121.923 120.500 0.320 0.000 2.043 151 R HA 0.174 4.514 4.340 -0.000 0.000 0.221 151 R C 0.029 176.425 176.300 0.159 0.000 1.196 151 R CA 1.350 57.617 56.100 0.278 0.000 0.949 151 R CB -0.203 30.241 30.300 0.240 0.000 0.838 151 R HN 0.339 nan 8.270 nan 0.000 0.446 152 R N -0.954 119.611 120.500 0.108 0.000 1.082 152 R HA -0.091 4.249 4.340 -0.000 0.000 0.424 152 R C -2.767 173.582 176.300 0.081 0.000 1.359 152 R CA 0.491 56.631 56.100 0.067 0.000 1.252 152 R CB -1.164 29.164 30.300 0.047 0.000 3.555 152 R HN 0.307 nan 8.270 nan 0.000 0.502 153 P HA -0.017 nan 4.420 nan 0.000 0.257 153 P C -0.547 176.785 177.300 0.053 0.000 1.189 153 P CA 0.406 63.548 63.100 0.071 0.000 0.780 153 P CB 0.389 32.127 31.700 0.062 0.000 0.772 154 E N 6.733 126.974 120.200 0.068 0.000 2.406 154 E HA -0.034 4.316 4.350 -0.000 0.000 0.258 154 E C -1.171 175.440 176.600 0.019 0.000 1.043 154 E CA -1.348 55.089 56.400 0.062 0.000 0.929 154 E CB 0.086 29.854 29.700 0.113 0.000 0.969 154 E HN 0.395 nan 8.360 nan 0.000 0.462 155 P HA -0.183 nan 4.420 nan 0.000 0.225 155 P C 0.651 177.819 177.300 -0.220 0.000 1.141 155 P CA 1.363 64.359 63.100 -0.174 0.000 0.774 155 P CB 0.042 31.574 31.700 -0.281 0.000 0.760 156 Y N 0.374 120.684 120.300 0.015 0.000 2.266 156 Y HA 0.093 4.643 4.550 0.000 0.000 0.294 156 Y C 2.296 178.201 175.900 0.007 0.000 1.127 156 Y CA 0.776 58.882 58.100 0.010 0.000 1.140 156 Y CB 0.008 38.472 38.460 0.007 0.000 1.071 156 Y HN -0.142 nan 8.280 nan 0.000 0.525 157 K N -0.853 119.648 120.400 0.169 0.000 2.374 157 K HA 0.264 4.584 4.320 -0.000 0.000 0.202 157 K C 1.159 177.794 176.600 0.057 0.000 1.040 157 K CA 0.536 56.878 56.287 0.092 0.000 1.085 157 K CB 1.004 33.544 32.500 0.068 0.000 0.873 157 K HN 0.309 nan 8.250 nan 0.000 0.539 158 G N 2.860 111.695 108.800 0.058 0.000 2.200 158 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.267 158 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.267 158 G C 0.159 175.090 174.900 0.053 0.000 0.993 158 G CA 0.650 45.778 45.100 0.047 0.000 0.701 158 G HN 0.338 nan 8.290 nan 0.000 0.524 159 K N 0.742 121.175 120.400 0.055 0.000 2.081 159 K HA 0.454 4.774 4.320 -0.000 0.000 0.230 159 K C 1.035 177.712 176.600 0.128 0.000 1.199 159 K CA 0.560 56.877 56.287 0.049 0.000 1.130 159 K CB -0.842 31.675 32.500 0.029 0.000 1.386 159 K HN 0.537 nan 8.250 nan 0.000 0.280 160 G N 0.353 109.241 108.800 0.147 0.000 2.772 160 G HA2 0.277 4.237 3.960 -0.000 0.000 0.284 160 G HA3 0.277 4.237 3.960 -0.000 0.000 0.284 160 G C -1.370 173.644 174.900 0.190 0.000 1.217 160 G CA -0.602 44.615 45.100 0.196 0.000 0.831 160 G HN 0.093 nan 8.290 nan 0.000 0.523 161 V N 2.853 122.846 119.914 0.131 0.000 2.240 161 V HA 0.378 4.498 4.120 -0.000 0.000 0.265 161 V C 0.590 176.699 176.094 0.026 0.000 1.073 161 V CA -0.765 61.584 62.300 0.082 0.000 0.857 161 V CB -0.016 31.829 31.823 0.035 0.000 1.114 161 V HN 0.786 nan 8.190 nan 0.000 0.469 162 R N 4.091 124.649 120.500 0.097 0.000 2.523 162 R HA 0.556 4.896 4.340 -0.000 0.000 0.229 162 R C -0.773 175.724 176.300 0.329 0.000 1.265 162 R CA -0.543 55.681 56.100 0.207 0.000 1.081 162 R CB 0.723 31.140 30.300 0.195 0.000 1.540 162 R HN 0.595 nan 8.270 nan 0.000 0.560 163 Y N -4.502 115.813 120.300 0.025 0.000 2.275 163 Y HA 0.525 5.075 4.550 -0.000 0.000 0.319 163 Y C -0.351 175.560 175.900 0.019 0.000 1.204 163 Y CA -1.039 57.075 58.100 0.023 0.000 1.136 163 Y CB 0.841 39.312 38.460 0.019 0.000 1.228 163 Y HN 0.857 nan 8.280 nan 0.000 0.413 164 A N 3.051 125.927 122.820 0.092 0.000 1.718 164 A HA -0.162 4.158 4.320 -0.000 0.000 0.238 164 A C 0.751 178.294 177.584 -0.068 0.000 1.158 164 A CA 2.357 54.402 52.037 0.013 0.000 0.784 164 A CB -1.269 17.747 19.000 0.026 0.000 1.105 164 A HN 0.966 nan 8.150 nan 0.000 0.314 165 D N -1.752 118.595 120.400 -0.088 0.000 4.213 165 D HA -0.092 4.548 4.640 -0.000 0.000 0.267 165 D C 0.308 176.539 176.300 -0.115 0.000 0.455 165 D CA 0.595 54.519 54.000 -0.128 0.000 0.695 165 D CB -0.807 39.862 40.800 -0.219 0.000 1.627 165 D HN 0.746 nan 8.370 nan 0.000 0.123 166 E N 0.959 121.117 120.200 -0.069 0.000 2.468 166 E HA 0.055 4.405 4.350 -0.000 0.000 0.263 166 E C 1.388 177.988 176.600 0.001 0.000 1.192 166 E CA 0.655 57.055 56.400 0.001 0.000 1.016 166 E CB 0.586 30.340 29.700 0.091 0.000 0.980 166 E HN 0.193 nan 8.360 nan 0.000 0.467 167 V N -1.762 118.162 119.914 0.017 0.000 2.602 167 V HA 0.075 4.195 4.120 -0.000 0.000 0.235 167 V C 1.296 177.399 176.094 0.016 0.000 1.087 167 V CA 0.430 62.736 62.300 0.010 0.000 1.117 167 V CB -0.818 31.008 31.823 0.006 0.000 0.820 167 V HN 0.550 nan 8.190 nan 0.000 0.490 168 V N 1.920 121.848 119.914 0.023 0.000 5.820 168 V HA -0.306 3.814 4.120 -0.000 0.000 0.300 168 V C 1.841 177.941 176.094 0.010 0.000 0.585 168 V CA 1.328 63.640 62.300 0.020 0.000 0.629 168 V CB -2.545 29.295 31.823 0.030 0.000 0.291 168 V HN 0.758 nan 8.190 nan 0.000 0.887 169 R N 0.633 121.134 120.500 0.002 0.000 2.171 169 R HA -0.014 4.326 4.340 -0.000 0.000 0.226 169 R C 0.872 177.171 176.300 -0.001 0.000 1.113 169 R CA 1.365 57.464 56.100 -0.002 0.000 0.887 169 R CB -0.294 30.001 30.300 -0.008 0.000 0.830 169 R HN 0.708 nan 8.270 nan 0.000 0.432 170 T N 0.400 114.946 114.554 -0.013 0.000 0.544 170 T HA -0.069 4.281 4.350 -0.000 0.000 0.774 170 T C -0.781 173.923 174.700 0.008 0.000 0.992 170 T CA 0.315 62.410 62.100 -0.008 0.000 4.075 170 T CB -0.038 68.840 68.868 0.017 0.000 2.302 170 T HN 0.175 nan 8.240 nan 0.000 0.398 171 K N 2.006 122.415 120.400 0.014 0.000 2.313 171 K HA 0.550 4.870 4.320 -0.000 0.000 0.235 171 K C 0.653 177.306 176.600 0.089 0.000 1.035 171 K CA -0.850 55.460 56.287 0.040 0.000 0.868 171 K CB 1.237 33.754 32.500 0.028 0.000 1.232 171 K HN 0.685 nan 8.250 nan 0.000 0.459 172 E N 0.291 120.538 120.200 0.079 0.000 2.376 172 E HA 0.261 4.611 4.350 -0.000 0.000 0.254 172 E C -0.464 176.204 176.600 0.114 0.000 1.213 172 E CA -0.483 55.967 56.400 0.084 0.000 0.945 172 E CB 0.677 30.405 29.700 0.047 0.000 1.057 172 E HN 0.548 nan 8.360 nan 0.000 0.479 173 A N 2.052 124.911 122.820 0.065 0.000 2.395 173 A HA 0.051 4.371 4.320 -0.000 0.000 0.286 173 A C 0.239 177.832 177.584 0.014 0.000 1.193 173 A CA -0.110 51.935 52.037 0.013 0.000 0.852 173 A CB -0.103 18.860 19.000 -0.063 0.000 1.118 173 A HN 0.544 nan 8.150 nan 0.000 0.524 174 K N 2.873 123.293 120.400 0.035 0.000 2.434 174 K HA -0.117 4.203 4.320 -0.000 0.000 0.266 174 K C 0.273 176.878 176.600 0.007 0.000 1.096 174 K CA 0.369 56.674 56.287 0.030 0.000 1.182 174 K CB 0.420 32.941 32.500 0.036 0.000 0.813 174 K HN 0.616 nan 8.250 nan 0.000 0.490 175 K N 4.951 125.358 120.400 0.010 0.000 2.402 175 K HA -0.016 4.304 4.320 -0.000 0.000 0.285 175 K C -0.509 176.093 176.600 0.003 0.000 1.054 175 K CA 0.039 56.328 56.287 0.004 0.000 1.001 175 K CB 0.423 32.926 32.500 0.006 0.000 0.946 175 K HN 0.479 nan 8.250 nan 0.000 0.473 176 K N 0.000 120.399 120.400 -0.002 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 32.496 32.500 -0.007 0.000 1.064 176 K HN 0.000 nan 8.250 nan 0.000 0.543