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 2qox_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 0.000 174.733 174.600 0.222 0.000 1.055 1 S CA 0.000 58.494 58.200 0.490 0.000 1.107 1 S CB 0.000 63.314 63.200 0.189 0.000 0.593 2 R N -0.169 120.441 120.500 0.184 0.000 1.804 2 R HA -0.301 4.039 4.340 -0.000 0.000 0.082 2 R C 1.657 178.004 176.300 0.078 0.000 0.945 2 R CA 2.446 58.608 56.100 0.103 0.000 1.841 2 R CB -2.606 27.735 30.300 0.069 0.000 0.352 2 R HN 1.211 nan 8.270 nan 0.000 0.703 3 V N -1.684 118.264 119.914 0.056 0.000 2.594 3 V HA -0.021 4.099 4.120 -0.000 0.000 0.253 3 V C 2.141 178.236 176.094 0.002 0.000 1.069 3 V CA 2.351 64.663 62.300 0.021 0.000 1.082 3 V CB -0.843 30.976 31.823 -0.007 0.000 0.680 3 V HN 0.613 nan 8.190 nan 0.000 0.469 4 A N 0.123 122.959 122.820 0.028 0.000 2.067 4 A HA 0.039 4.359 4.320 -0.000 0.000 0.217 4 A C 2.137 179.730 177.584 0.014 0.000 1.156 4 A CA 1.166 53.193 52.037 -0.017 0.000 0.683 4 A CB -0.315 18.695 19.000 0.015 0.000 0.808 4 A HN 0.586 nan 8.150 nan 0.000 0.455 5 K N 0.166 120.601 120.400 0.058 0.000 2.374 5 K HA 0.339 4.659 4.320 -0.000 0.000 0.196 5 K C 0.618 177.261 176.600 0.071 0.000 1.023 5 K CA 0.379 56.701 56.287 0.059 0.000 1.103 5 K CB 0.052 32.605 32.500 0.089 0.000 0.848 5 K HN 0.404 nan 8.250 nan 0.000 0.528 6 A N 2.767 125.636 122.820 0.082 0.000 2.555 6 A HA 0.063 4.383 4.320 -0.000 0.000 0.233 6 A C -1.472 176.169 177.584 0.095 0.000 1.060 6 A CA -0.734 51.354 52.037 0.084 0.000 0.759 6 A CB 0.045 19.093 19.000 0.081 0.000 0.995 6 A HN -0.025 nan 8.150 nan 0.000 0.506 7 P HA -0.006 nan 4.420 nan 0.000 0.215 7 P C 1.037 178.359 177.300 0.037 0.000 1.157 7 P CA 1.899 65.024 63.100 0.042 0.000 0.863 7 P CB -0.014 31.704 31.700 0.030 0.000 0.787 8 V N -5.087 114.863 119.914 0.060 0.000 0.535 8 V HA -0.306 3.814 4.120 -0.000 0.000 0.092 8 V C 0.666 176.766 176.094 0.009 0.000 2.149 8 V CA 1.120 63.454 62.300 0.056 0.000 3.532 8 V CB -2.339 29.494 31.823 0.017 0.000 0.823 8 V HN -0.007 nan 8.190 nan 0.000 0.859 9 V N -1.525 118.378 119.914 -0.018 0.000 3.598 9 V HA -0.157 3.963 4.120 -0.000 0.000 0.514 9 V C -0.218 175.854 176.094 -0.037 0.000 0.682 9 V CA 0.750 63.038 62.300 -0.021 0.000 2.068 9 V CB -0.528 31.292 31.823 -0.004 0.000 2.488 9 V HN 1.341 nan 8.190 nan 0.000 0.512 10 V N 5.906 125.801 119.914 -0.032 0.000 2.383 10 V HA 0.254 4.374 4.120 -0.000 0.000 0.261 10 V C -1.230 174.857 176.094 -0.012 0.000 0.987 10 V CA -0.689 61.592 62.300 -0.032 0.000 0.853 10 V CB 0.940 32.741 31.823 -0.037 0.000 1.095 10 V HN 0.893 nan 8.190 nan 0.000 0.461 11 P HA 0.068 nan 4.420 nan 0.000 0.217 11 P C 0.225 177.520 177.300 -0.009 0.000 1.235 11 P CA 0.738 63.832 63.100 -0.011 0.000 0.726 11 P CB 0.395 32.086 31.700 -0.015 0.000 0.664 12 A N -1.947 120.865 122.820 -0.013 0.000 2.299 12 A HA 0.552 4.872 4.320 -0.000 0.000 0.332 12 A C 0.948 178.524 177.584 -0.014 0.000 1.131 12 A CA -0.132 51.898 52.037 -0.012 0.000 0.844 12 A CB 0.014 19.006 19.000 -0.013 0.000 1.251 12 A HN 0.664 nan 8.150 nan 0.000 0.486 13 G N -0.823 107.970 108.800 -0.011 0.000 2.309 13 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.286 13 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.286 13 G C 0.306 175.199 174.900 -0.012 0.000 1.002 13 G CA 0.732 45.825 45.100 -0.012 0.000 0.786 13 G HN 1.992 nan 8.290 nan 0.000 0.511 14 V N -1.892 118.016 119.914 -0.010 0.000 2.333 14 V HA 0.579 4.699 4.120 -0.000 0.000 0.274 14 V C 1.054 177.146 176.094 -0.003 0.000 1.028 14 V CA -0.154 62.139 62.300 -0.012 0.000 0.851 14 V CB 1.523 33.335 31.823 -0.018 0.000 1.000 14 V HN 0.229 nan 8.190 nan 0.000 0.456 15 D N 4.501 124.900 120.400 -0.003 0.000 2.088 15 D HA -0.121 4.519 4.640 -0.000 0.000 0.196 15 D C 0.529 176.837 176.300 0.013 0.000 0.983 15 D CA 2.058 56.061 54.000 0.006 0.000 0.846 15 D CB 0.100 40.902 40.800 0.004 0.000 0.992 15 D HN 0.773 nan 8.370 nan 0.000 0.448 16 V N -0.354 119.555 119.914 -0.007 0.000 4.436 16 V HA -0.183 3.937 4.120 -0.000 0.000 0.401 16 V C -0.543 175.559 176.094 0.013 0.000 0.653 16 V CA 0.474 62.757 62.300 -0.029 0.000 1.676 16 V CB -1.440 30.354 31.823 -0.047 0.000 2.052 16 V HN 0.469 nan 8.190 nan 0.000 0.484 17 K N 4.762 125.164 120.400 0.002 0.000 2.419 17 K HA 0.574 4.894 4.320 -0.000 0.000 0.244 17 K C -0.568 176.037 176.600 0.008 0.000 1.045 17 K CA -0.524 55.771 56.287 0.014 0.000 1.004 17 K CB 1.146 33.652 32.500 0.011 0.000 1.376 17 K HN 0.702 nan 8.250 nan 0.000 0.460 18 I N 3.603 124.183 120.570 0.016 0.000 2.301 18 I HA 0.319 4.489 4.170 -0.000 0.000 0.292 18 I C -1.176 174.947 176.117 0.010 0.000 1.046 18 I CA -0.472 60.831 61.300 0.005 0.000 1.282 18 I CB 0.286 38.289 38.000 0.004 0.000 1.409 18 I HN 0.535 nan 8.210 nan 0.000 0.484 19 N N 6.405 125.110 118.700 0.008 0.000 2.776 19 N HA 0.481 5.221 4.740 -0.000 0.000 0.245 19 N C 0.550 176.065 175.510 0.008 0.000 1.121 19 N CA 0.147 53.202 53.050 0.008 0.000 0.852 19 N CB 1.638 40.130 38.487 0.009 0.000 1.142 19 N HN 0.872 nan 8.380 nan 0.000 0.514 20 G N 1.321 110.125 108.800 0.006 0.000 3.581 20 G HA2 -0.406 3.554 3.960 -0.000 0.000 0.336 20 G HA3 -0.406 3.554 3.960 -0.000 0.000 0.336 20 G C 0.782 175.686 174.900 0.007 0.000 1.259 20 G CA 0.465 45.569 45.100 0.007 0.000 1.001 20 G HN 0.455 nan 8.290 nan 0.000 0.662 21 Q N -0.158 119.647 119.800 0.009 0.000 2.280 21 Q HA 0.364 4.704 4.340 -0.000 0.000 0.244 21 Q C 0.871 176.880 176.000 0.015 0.000 0.847 21 Q CA 0.564 56.373 55.803 0.010 0.000 0.945 21 Q CB 1.302 30.043 28.738 0.006 0.000 1.115 21 Q HN 0.524 nan 8.270 nan 0.000 0.513 22 V N 2.195 122.117 119.914 0.013 0.000 2.432 22 V HA 0.366 4.486 4.120 -0.000 0.000 0.275 22 V C -0.135 175.968 176.094 0.015 0.000 1.043 22 V CA -0.313 61.995 62.300 0.014 0.000 0.925 22 V CB 0.894 32.724 31.823 0.012 0.000 0.985 22 V HN 0.003 nan 8.190 nan 0.000 0.466 23 I N 4.129 124.710 120.570 0.018 0.000 2.569 23 I HA 0.608 4.778 4.170 -0.000 0.000 0.290 23 I C -0.047 176.080 176.117 0.017 0.000 1.088 23 I CA -0.101 61.209 61.300 0.015 0.000 1.047 23 I CB 2.632 40.642 38.000 0.017 0.000 1.237 23 I HN 0.768 nan 8.210 nan 0.000 0.421 24 T N 3.591 118.152 114.554 0.012 0.000 2.886 24 T HA 0.856 5.206 4.350 -0.000 0.000 0.292 24 T C -0.905 173.800 174.700 0.009 0.000 1.012 24 T CA -0.551 61.557 62.100 0.014 0.000 0.982 24 T CB 1.355 70.231 68.868 0.013 0.000 1.018 24 T HN 0.191 nan 8.240 nan 0.000 0.451 25 I N 3.604 124.181 120.570 0.011 0.000 2.418 25 I HA 0.513 4.683 4.170 -0.000 0.000 0.287 25 I C -0.023 176.098 176.117 0.006 0.000 1.008 25 I CA -0.644 60.660 61.300 0.005 0.000 1.104 25 I CB 2.026 40.028 38.000 0.002 0.000 1.264 25 I HN 0.738 nan 8.210 nan 0.000 0.438 26 K N 5.138 125.539 120.400 0.002 0.000 2.211 26 K HA 0.996 5.316 4.320 -0.000 0.000 0.237 26 K C -0.361 176.235 176.600 -0.005 0.000 1.002 26 K CA -0.449 55.838 56.287 0.000 0.000 0.885 26 K CB 1.957 34.458 32.500 0.001 0.000 1.136 26 K HN 0.770 nan 8.250 nan 0.000 0.448 27 G N 0.731 109.526 108.800 -0.008 0.000 2.345 27 G HA2 0.065 4.025 3.960 -0.000 0.000 0.310 27 G HA3 0.065 4.025 3.960 -0.000 0.000 0.310 27 G C -1.629 173.260 174.900 -0.018 0.000 1.476 27 G CA -0.583 44.509 45.100 -0.014 0.000 0.978 27 G HN 0.859 nan 8.290 nan 0.000 0.656 28 K N 0.619 121.006 120.400 -0.021 0.000 2.604 28 K HA -0.034 4.286 4.320 -0.000 0.000 0.278 28 K C 1.006 177.587 176.600 -0.032 0.000 0.975 28 K CA 1.103 57.375 56.287 -0.025 0.000 1.066 28 K CB 0.429 32.912 32.500 -0.027 0.000 0.840 28 K HN 1.346 nan 8.250 nan 0.000 0.491 29 N N 1.180 119.863 118.700 -0.028 0.000 3.826 29 N HA -0.245 4.495 4.740 -0.000 0.000 0.217 29 N C 0.458 175.954 175.510 -0.024 0.000 0.197 29 N CA 2.203 55.233 53.050 -0.032 0.000 2.951 29 N CB -1.633 36.821 38.487 -0.055 0.000 1.282 29 N HN 0.888 nan 8.380 nan 0.000 0.338 30 G N 0.516 109.296 108.800 -0.033 0.000 3.003 30 G HA2 0.212 4.172 3.960 -0.000 0.000 0.266 30 G HA3 0.212 4.172 3.960 -0.000 0.000 0.266 30 G C -0.648 174.250 174.900 -0.004 0.000 0.755 30 G CA -0.027 45.065 45.100 -0.013 0.000 2.061 30 G HN 0.480 nan 8.290 nan 0.000 0.599 31 E N 1.192 121.391 120.200 -0.001 0.000 2.037 31 E HA 0.238 4.588 4.350 -0.000 0.000 0.253 31 E C 0.996 177.600 176.600 0.007 0.000 1.265 31 E CA 0.163 56.564 56.400 0.001 0.000 0.972 31 E CB -0.398 29.303 29.700 0.001 0.000 1.054 31 E HN 0.482 nan 8.360 nan 0.000 0.432 32 L N 1.635 122.862 121.223 0.007 0.000 0.596 32 L HA -0.257 4.083 4.340 -0.000 0.000 0.356 32 L C -0.643 176.239 176.870 0.019 0.000 1.005 32 L CA 1.018 55.864 54.840 0.011 0.000 1.223 32 L CB -0.297 41.767 42.059 0.010 0.000 0.021 32 L HN 0.705 nan 8.230 nan 0.000 0.096 33 T N 0.956 115.524 114.554 0.022 0.000 3.293 33 T HA 0.617 4.967 4.350 -0.000 0.000 0.320 33 T C -0.833 173.883 174.700 0.027 0.000 0.995 33 T CA -1.306 60.812 62.100 0.031 0.000 1.041 33 T CB 1.776 70.671 68.868 0.045 0.000 1.058 33 T HN 0.562 nan 8.240 nan 0.000 0.453 34 R N 1.911 122.425 120.500 0.024 0.000 2.428 34 R HA 0.880 5.220 4.340 -0.000 0.000 0.294 34 R C -0.603 175.711 176.300 0.023 0.000 1.000 34 R CA -0.806 55.307 56.100 0.021 0.000 0.960 34 R CB 0.830 31.140 30.300 0.017 0.000 1.076 34 R HN 0.751 nan 8.270 nan 0.000 0.475 35 T N 2.761 117.329 114.554 0.023 0.000 3.159 35 T HA 0.326 4.676 4.350 -0.000 0.000 0.343 35 T C -0.743 173.971 174.700 0.022 0.000 1.364 35 T CA -0.767 61.346 62.100 0.022 0.000 1.102 35 T CB 1.339 70.224 68.868 0.028 0.000 1.263 35 T HN 0.181 nan 8.240 nan 0.000 0.477 36 L N 2.503 123.735 121.223 0.016 0.000 2.376 36 L HA 0.720 5.060 4.340 -0.000 0.000 0.267 36 L C 0.480 177.355 176.870 0.008 0.000 1.035 36 L CA -0.748 54.100 54.840 0.013 0.000 0.800 36 L CB 0.844 42.909 42.059 0.010 0.000 1.290 36 L HN 0.582 nan 8.230 nan 0.000 0.462 37 N N -0.367 118.335 118.700 0.003 0.000 2.761 37 N HA 0.395 5.135 4.740 -0.000 0.000 0.246 37 N C 0.095 175.592 175.510 -0.021 0.000 1.512 37 N CA 0.101 53.144 53.050 -0.011 0.000 0.949 37 N CB 0.760 39.242 38.487 -0.009 0.000 1.818 37 N HN 0.725 nan 8.380 nan 0.000 0.380 38 D N -2.240 118.133 120.400 -0.044 0.000 1.948 38 D HA 0.182 4.822 4.640 -0.000 0.000 0.376 38 D C -0.683 175.549 176.300 -0.113 0.000 1.209 38 D CA 0.121 54.091 54.000 -0.049 0.000 1.207 38 D CB 0.541 41.317 40.800 -0.039 0.000 1.980 38 D HN 0.373 nan 8.370 nan 0.000 0.471 39 A N 1.334 124.027 122.820 -0.212 0.000 3.411 39 A HA 0.539 4.859 4.320 -0.000 0.000 0.238 39 A C -1.109 176.262 177.584 -0.356 0.000 1.140 39 A CA -0.375 51.396 52.037 -0.444 0.000 0.980 39 A CB 0.485 18.864 19.000 -1.035 0.000 1.371 39 A HN 0.079 nan 8.150 nan 0.000 0.700 40 V N 0.287 120.094 119.914 -0.179 0.000 2.715 40 V HA 0.436 4.556 4.120 -0.000 0.000 0.310 40 V C 0.589 176.656 176.094 -0.046 0.000 1.054 40 V CA -0.489 61.753 62.300 -0.097 0.000 0.928 40 V CB 2.067 33.882 31.823 -0.014 0.000 1.007 40 V HN 0.679 nan 8.190 nan 0.000 0.437 41 E N 2.401 122.583 120.200 -0.029 0.000 2.462 41 E HA 0.188 4.538 4.350 -0.000 0.000 0.255 41 E C -0.147 176.460 176.600 0.012 0.000 1.311 41 E CA -0.268 56.120 56.400 -0.020 0.000 1.629 41 E CB 1.136 30.805 29.700 -0.051 0.000 1.510 41 E HN 0.567 nan 8.360 nan 0.000 0.438 42 V N 2.026 121.972 119.914 0.055 0.000 2.752 42 V HA -0.084 4.036 4.120 -0.000 0.000 0.306 42 V C 0.052 176.047 176.094 -0.165 0.000 1.099 42 V CA 0.825 63.080 62.300 -0.076 0.000 1.240 42 V CB 0.615 32.375 31.823 -0.105 0.000 0.887 42 V HN 0.339 nan 8.190 nan 0.000 0.499 43 K N 4.047 124.281 120.400 -0.277 0.000 2.296 43 K HA 0.467 4.787 4.320 -0.000 0.000 0.243 43 K C -0.084 176.426 176.600 -0.150 0.000 1.082 43 K CA -0.672 55.521 56.287 -0.156 0.000 0.929 43 K CB 1.368 33.803 32.500 -0.108 0.000 1.353 43 K HN 0.897 nan 8.250 nan 0.000 0.536 44 H N -1.426 117.552 119.070 -0.154 0.000 2.859 44 H HA 0.151 4.707 4.556 0.000 0.000 0.125 44 H C 0.682 175.955 175.328 -0.091 0.000 1.201 44 H CA 1.502 57.470 56.048 -0.132 0.000 1.150 44 H CB -0.080 29.617 29.762 -0.108 0.000 0.781 44 H HN 0.649 nan 8.280 nan 0.000 0.238 45 A N 0.935 123.814 122.820 0.099 0.000 5.093 45 A HA -0.351 3.969 4.320 -0.000 0.000 0.329 45 A C 0.385 177.971 177.584 0.004 0.000 1.836 45 A CA 2.473 54.514 52.037 0.007 0.000 0.707 45 A CB -2.594 16.413 19.000 0.012 0.000 1.389 45 A HN 0.727 nan 8.150 nan 0.000 0.383 46 D N 0.838 121.263 120.400 0.042 0.000 2.278 46 D HA 0.301 4.941 4.640 -0.000 0.000 0.240 46 D C 0.987 177.351 176.300 0.107 0.000 1.347 46 D CA 0.381 54.403 54.000 0.037 0.000 0.945 46 D CB -0.184 40.633 40.800 0.028 0.000 1.175 46 D HN 0.990 nan 8.370 nan 0.000 0.519 47 N N -1.305 117.440 118.700 0.074 0.000 2.094 47 N HA -0.207 4.533 4.740 -0.000 0.000 0.191 47 N C 0.491 176.091 175.510 0.150 0.000 1.023 47 N CA 1.717 54.837 53.050 0.117 0.000 0.857 47 N CB -0.816 37.702 38.487 0.051 0.000 1.013 47 N HN 0.636 nan 8.380 nan 0.000 0.426 48 T N -1.833 112.758 114.554 0.062 0.000 2.856 48 T HA 0.258 4.608 4.350 -0.000 0.000 0.306 48 T C 0.168 174.805 174.700 -0.105 0.000 1.062 48 T CA -0.918 61.171 62.100 -0.019 0.000 1.083 48 T CB 0.824 69.683 68.868 -0.016 0.000 0.984 48 T HN 0.196 nan 8.240 nan 0.000 0.542 49 L N 1.168 122.247 121.223 -0.240 0.000 2.416 49 L HA 0.790 5.130 4.340 -0.000 0.000 0.263 49 L C 0.398 177.077 176.870 -0.318 0.000 1.065 49 L CA 0.127 54.712 54.840 -0.424 0.000 0.798 49 L CB 1.731 43.495 42.059 -0.492 0.000 1.267 49 L HN 1.208 nan 8.230 nan 0.000 0.467 50 T N -1.363 112.902 114.554 -0.482 0.000 2.648 50 T HA 0.600 4.950 4.350 -0.000 0.000 0.304 50 T C -1.118 173.113 174.700 -0.782 0.000 1.312 50 T CA -0.418 61.444 62.100 -0.395 0.000 1.023 50 T CB 0.920 69.690 68.868 -0.163 0.000 1.612 50 T HN 0.308 nan 8.240 nan 0.000 0.487 51 F N -0.538 119.368 119.950 -0.074 0.000 3.456 51 F HA 0.829 5.356 4.527 0.000 0.000 0.329 51 F C 0.393 176.118 175.800 -0.125 0.000 1.251 51 F CA -0.176 57.768 58.000 -0.093 0.000 0.964 51 F CB 1.284 40.227 39.000 -0.095 0.000 1.587 51 F HN 1.164 nan 8.300 nan 0.000 0.522 52 G N 0.039 108.888 108.800 0.081 0.000 2.368 52 G HA2 0.408 4.368 3.960 -0.000 0.000 0.301 52 G HA3 0.408 4.368 3.960 -0.000 0.000 0.301 52 G C -3.482 171.286 174.900 -0.219 0.000 1.640 52 G CA -1.000 44.021 45.100 -0.132 0.000 0.941 52 G HN 0.176 nan 8.290 nan 0.000 0.695 53 P HA 0.214 nan 4.420 nan 0.000 0.271 53 P C 0.146 177.321 177.300 -0.208 0.000 1.233 53 P CA -0.270 62.566 63.100 -0.441 0.000 0.764 53 P CB 0.454 31.559 31.700 -0.992 0.000 0.825 54 R N 3.664 124.081 120.500 -0.139 0.000 2.486 54 R HA -0.010 4.330 4.340 -0.000 0.000 0.303 54 R C -0.163 176.188 176.300 0.086 0.000 0.958 54 R CA 0.662 56.722 56.100 -0.066 0.000 1.077 54 R CB -0.269 29.871 30.300 -0.266 0.000 0.921 54 R HN 0.480 nan 8.270 nan 0.000 0.406 55 D N 2.469 122.924 120.400 0.092 0.000 2.359 55 D HA 0.171 4.811 4.640 -0.000 0.000 0.250 55 D C 0.981 177.385 176.300 0.172 0.000 1.264 55 D CA 0.527 54.595 54.000 0.113 0.000 0.911 55 D CB 0.763 41.602 40.800 0.066 0.000 1.056 55 D HN 0.780 nan 8.370 nan 0.000 0.499 56 G N 1.899 110.811 108.800 0.187 0.000 2.148 56 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.120 56 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.120 56 G C -0.604 174.289 174.900 -0.012 0.000 1.034 56 G CA -0.658 44.494 45.100 0.087 0.000 0.710 56 G HN 0.377 nan 8.290 nan 0.000 0.495 57 Y N -0.926 119.401 120.300 0.045 0.000 2.570 57 Y HA 0.718 5.268 4.550 -0.000 0.000 0.345 57 Y C 1.184 177.123 175.900 0.064 0.000 1.014 57 Y CA 0.046 58.174 58.100 0.047 0.000 1.063 57 Y CB 1.875 40.360 38.460 0.042 0.000 1.272 57 Y HN 0.150 nan 8.280 nan 0.000 0.477 58 A N 0.324 123.261 122.820 0.196 0.000 1.862 58 A HA -0.056 4.264 4.320 -0.000 0.000 0.211 58 A C 1.353 179.031 177.584 0.157 0.000 1.220 58 A CA 1.259 53.377 52.037 0.136 0.000 0.616 58 A CB -0.526 18.522 19.000 0.081 0.000 0.878 58 A HN 0.822 nan 8.150 nan 0.000 0.453 59 D N 0.912 121.410 120.400 0.164 0.000 2.355 59 D HA 0.115 4.755 4.640 -0.000 0.000 0.253 59 D C 0.914 177.303 176.300 0.149 0.000 1.187 59 D CA 0.588 54.667 54.000 0.131 0.000 0.900 59 D CB -1.014 39.848 40.800 0.103 0.000 0.915 59 D HN 0.302 nan 8.370 nan 0.000 0.516 60 G N -0.648 108.278 108.800 0.210 0.000 2.785 60 G HA2 0.070 4.030 3.960 -0.000 0.000 0.256 60 G HA3 0.070 4.030 3.960 -0.000 0.000 0.256 60 G C 0.080 175.170 174.900 0.317 0.000 1.248 60 G CA 0.187 45.417 45.100 0.217 0.000 0.914 60 G HN 0.316 nan 8.290 nan 0.000 0.580 61 W N -1.683 119.616 121.300 -0.002 0.000 1.843 61 W HA -0.355 4.305 4.660 -0.000 0.000 0.294 61 W C 2.598 179.096 176.519 -0.036 0.000 1.865 61 W CA 3.054 60.392 57.345 -0.012 0.000 2.170 61 W CB -1.871 27.589 29.460 -0.001 0.000 0.948 61 W HN 0.922 nan 8.180 nan 0.000 0.448 62 A N -1.139 121.839 122.820 0.264 0.000 1.971 62 A HA -0.347 3.973 4.320 -0.000 0.000 0.222 62 A C 1.708 179.311 177.584 0.031 0.000 1.182 62 A CA 2.951 55.055 52.037 0.112 0.000 0.649 62 A CB -0.868 18.181 19.000 0.081 0.000 0.818 62 A HN 0.577 nan 8.150 nan 0.000 0.458 63 Q N -0.817 118.998 119.800 0.025 0.000 2.124 63 Q HA -0.005 4.335 4.340 -0.000 0.000 0.202 63 Q C 2.150 178.095 176.000 -0.091 0.000 0.977 63 Q CA 2.010 57.792 55.803 -0.034 0.000 0.850 63 Q CB -0.564 28.148 28.738 -0.042 0.000 0.901 63 Q HN 0.648 nan 8.270 nan 0.000 0.429 64 A N -1.056 121.702 122.820 -0.103 0.000 1.984 64 A HA 0.186 4.506 4.320 -0.000 0.000 0.214 64 A C 2.179 179.608 177.584 -0.259 0.000 1.173 64 A CA 1.012 52.944 52.037 -0.175 0.000 0.673 64 A CB -0.850 18.058 19.000 -0.154 0.000 0.830 64 A HN 0.447 nan 8.150 nan 0.000 0.453 65 G N -0.588 108.128 108.800 -0.140 0.000 2.459 65 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.217 65 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.217 65 G C 1.731 176.516 174.900 -0.191 0.000 1.183 65 G CA 1.955 46.980 45.100 -0.126 0.000 0.776 65 G HN 0.478 nan 8.290 nan 0.000 0.552 66 T N 1.059 115.528 114.554 -0.142 0.000 2.720 66 T HA -0.053 4.297 4.350 -0.000 0.000 0.268 66 T C 2.657 177.226 174.700 -0.218 0.000 1.037 66 T CA 2.314 64.331 62.100 -0.138 0.000 1.144 66 T CB -0.562 68.252 68.868 -0.090 0.000 0.864 66 T HN 0.404 nan 8.240 nan 0.000 0.444 67 A N 2.468 125.107 122.820 -0.301 0.000 1.927 67 A HA -0.174 4.146 4.320 -0.000 0.000 0.220 67 A C 2.428 179.629 177.584 -0.638 0.000 1.185 67 A CA 1.971 53.768 52.037 -0.400 0.000 0.639 67 A CB -0.845 17.895 19.000 -0.434 0.000 0.820 67 A HN 0.456 nan 8.150 nan 0.000 0.451 68 R N -0.228 119.704 120.500 -0.948 0.000 2.148 68 R HA -0.205 4.135 4.340 -0.000 0.000 0.230 68 R C 2.460 178.620 176.300 -0.233 0.000 1.120 68 R CA 2.138 57.755 56.100 -0.806 0.000 0.902 68 R CB -1.346 28.683 30.300 -0.451 0.000 0.839 68 R HN 0.480 nan 8.270 nan 0.000 0.431 69 A N 2.141 124.867 122.820 -0.156 0.000 1.896 69 A HA -0.224 4.096 4.320 -0.000 0.000 0.220 69 A C 2.346 179.910 177.584 -0.033 0.000 1.206 69 A CA 1.822 53.824 52.037 -0.058 0.000 0.647 69 A CB -0.962 18.003 19.000 -0.058 0.000 0.828 69 A HN 0.412 nan 8.150 nan 0.000 0.455 70 L N -0.377 120.805 121.223 -0.069 0.000 1.944 70 L HA -0.172 4.168 4.340 -0.000 0.000 0.218 70 L C 2.476 179.357 176.870 0.019 0.000 1.075 70 L CA 2.107 56.927 54.840 -0.033 0.000 0.767 70 L CB -1.080 40.945 42.059 -0.056 0.000 0.890 70 L HN 0.360 nan 8.230 nan 0.000 0.434 71 L N 0.397 121.641 121.223 0.034 0.000 2.089 71 L HA -0.301 4.039 4.340 -0.000 0.000 0.213 71 L C 2.458 179.409 176.870 0.135 0.000 1.079 71 L CA 2.180 57.103 54.840 0.138 0.000 0.758 71 L CB -1.635 40.648 42.059 0.373 0.000 0.891 71 L HN 0.596 nan 8.230 nan 0.000 0.433 72 N N -0.480 118.295 118.700 0.125 0.000 2.270 72 N HA -0.173 4.567 4.740 -0.000 0.000 0.181 72 N C 2.021 177.601 175.510 0.117 0.000 1.016 72 N CA 1.267 54.383 53.050 0.112 0.000 0.870 72 N CB 0.268 38.815 38.487 0.100 0.000 0.979 72 N HN 0.257 nan 8.380 nan 0.000 0.431 73 S N 0.962 116.737 115.700 0.125 0.000 2.374 73 S HA -0.178 4.292 4.470 -0.000 0.000 0.227 73 S C 2.138 176.908 174.600 0.283 0.000 1.037 73 S CA 1.568 59.897 58.200 0.215 0.000 1.024 73 S CB -0.204 63.056 63.200 0.100 0.000 0.861 73 S HN 0.393 nan 8.310 nan 0.000 0.456 74 M N 0.779 120.480 119.600 0.168 0.000 2.065 74 M HA -0.071 4.409 4.480 -0.000 0.000 0.259 74 M C 2.154 178.503 176.300 0.083 0.000 1.069 74 M CA 1.656 57.037 55.300 0.136 0.000 1.110 74 M CB -0.975 31.676 32.600 0.085 0.000 1.328 74 M HN 0.178 nan 8.290 nan 0.000 0.405 75 V N 1.230 121.181 119.914 0.062 0.000 2.439 75 V HA -0.260 3.860 4.120 -0.000 0.000 0.253 75 V C 2.403 178.480 176.094 -0.028 0.000 1.074 75 V CA 1.419 63.729 62.300 0.017 0.000 1.076 75 V CB -0.986 30.851 31.823 0.024 0.000 0.664 75 V HN 0.410 nan 8.190 nan 0.000 0.461 76 I N 1.022 121.575 120.570 -0.029 0.000 2.235 76 I HA -0.006 4.164 4.170 -0.000 0.000 0.241 76 I C 2.743 178.590 176.117 -0.450 0.000 1.085 76 I CA 1.780 62.960 61.300 -0.200 0.000 1.378 76 I CB -2.153 35.759 38.000 -0.148 0.000 1.076 76 I HN 0.339 nan 8.210 nan 0.000 0.415 77 G N 1.781 110.311 108.800 -0.450 0.000 2.442 77 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.219 77 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.219 77 G C 1.555 176.347 174.900 -0.181 0.000 1.141 77 G CA 1.284 46.145 45.100 -0.399 0.000 0.763 77 G HN 0.409 nan 8.290 nan 0.000 0.554 78 V N -1.775 118.081 119.914 -0.097 0.000 3.623 78 V HA 0.259 4.379 4.120 -0.000 0.000 0.274 78 V C 1.487 177.533 176.094 -0.081 0.000 1.244 78 V CA 1.496 63.760 62.300 -0.061 0.000 1.182 78 V CB -0.475 31.332 31.823 -0.026 0.000 0.925 78 V HN 0.176 nan 8.190 nan 0.000 0.462 79 T N -0.504 113.971 114.554 -0.132 0.000 3.447 79 T HA 0.255 4.605 4.350 -0.000 0.000 0.218 79 T C 0.955 175.575 174.700 -0.132 0.000 0.972 79 T CA 0.229 62.259 62.100 -0.117 0.000 1.264 79 T CB 0.236 69.032 68.868 -0.119 0.000 1.284 79 T HN 0.345 nan 8.240 nan 0.000 0.361 80 E N 1.197 121.280 120.200 -0.195 0.000 2.585 80 E HA 0.394 4.744 4.350 -0.000 0.000 0.206 80 E C 0.990 177.453 176.600 -0.229 0.000 1.007 80 E CA 0.088 56.384 56.400 -0.173 0.000 1.028 80 E CB 0.341 29.954 29.700 -0.145 0.000 1.087 80 E HN 0.624 nan 8.360 nan 0.000 0.455 81 G N 1.345 109.979 108.800 -0.277 0.000 2.596 81 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.295 81 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.295 81 G C -0.264 174.340 174.900 -0.494 0.000 1.240 81 G CA 0.150 45.098 45.100 -0.254 0.000 0.985 81 G HN 0.240 nan 8.290 nan 0.000 0.555 82 F N 0.213 120.162 119.950 -0.001 0.000 2.641 82 F HA 0.583 5.110 4.527 -0.000 0.000 0.308 82 F C 1.131 176.932 175.800 0.002 0.000 1.105 82 F CA 0.131 58.130 58.000 -0.000 0.000 0.964 82 F CB 1.537 40.536 39.000 -0.000 0.000 1.294 82 F HN 1.013 nan 8.300 nan 0.000 0.442 83 T N -0.284 114.431 114.554 0.268 0.000 2.905 83 T HA 0.356 4.706 4.350 -0.000 0.000 0.400 83 T C 0.333 175.102 174.700 0.114 0.000 1.098 83 T CA 0.903 63.088 62.100 0.142 0.000 1.095 83 T CB 0.763 69.700 68.868 0.114 0.000 1.281 83 T HN 0.819 nan 8.240 nan 0.000 0.515 84 K N -1.813 118.638 120.400 0.084 0.000 3.026 84 K HA 0.068 4.388 4.320 -0.000 0.000 0.287 84 K C -1.010 175.645 176.600 0.091 0.000 2.775 84 K CA -0.208 56.127 56.287 0.081 0.000 1.542 84 K CB -0.803 31.737 32.500 0.067 0.000 3.003 84 K HN 0.838 nan 8.250 nan 0.000 0.353 85 K N 2.516 122.959 120.400 0.071 0.000 6.729 85 K HA -0.186 4.134 4.320 -0.000 0.000 0.698 85 K C -0.571 176.084 176.600 0.092 0.000 2.405 85 K CA 1.051 57.380 56.287 0.068 0.000 1.737 85 K CB -1.183 31.355 32.500 0.064 0.000 1.870 85 K HN 0.560 nan 8.250 nan 0.000 0.294 86 L N 2.068 123.322 121.223 0.053 0.000 2.740 86 L HA 0.061 4.401 4.340 -0.000 0.000 0.250 86 L C -0.434 176.433 176.870 -0.005 0.000 0.997 86 L CA -0.373 54.482 54.840 0.026 0.000 0.968 86 L CB 1.232 43.288 42.059 -0.004 0.000 1.248 86 L HN 0.802 nan 8.230 nan 0.000 0.476 87 Q N 3.151 122.952 119.800 0.003 0.000 2.241 87 Q HA 0.674 5.014 4.340 -0.000 0.000 0.254 87 Q C -0.905 175.092 176.000 -0.006 0.000 0.917 87 Q CA -0.908 54.894 55.803 -0.002 0.000 0.919 87 Q CB 2.196 30.937 28.738 0.004 0.000 1.237 87 Q HN 0.484 nan 8.270 nan 0.000 0.434 88 L N 1.163 122.388 121.223 0.003 0.000 2.399 88 L HA 0.709 5.049 4.340 -0.000 0.000 0.265 88 L C -0.310 176.565 176.870 0.009 0.000 1.089 88 L CA -0.598 54.262 54.840 0.033 0.000 0.802 88 L CB 0.849 42.955 42.059 0.079 0.000 1.180 88 L HN 0.596 nan 8.230 nan 0.000 0.454 89 V N -0.417 119.495 119.914 -0.002 0.000 5.548 89 V HA 0.929 5.049 4.120 -0.000 0.000 0.276 89 V C 1.123 176.912 176.094 -0.508 0.000 1.512 89 V CA -0.032 62.181 62.300 -0.144 0.000 0.718 89 V CB -0.160 31.606 31.823 -0.096 0.000 1.393 89 V HN 1.402 nan 8.190 nan 0.000 0.415 90 G N -0.541 107.840 108.800 -0.699 0.000 2.645 90 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.246 90 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.246 90 G C 0.342 174.766 174.900 -0.794 0.000 1.322 90 G CA 0.879 45.172 45.100 -1.344 0.000 0.898 90 G HN 1.618 nan 8.290 nan 0.000 0.573 91 V N -2.558 116.981 119.914 -0.626 0.000 3.945 91 V HA 0.708 4.828 4.120 -0.000 0.000 0.196 91 V C 2.648 178.754 176.094 0.020 0.000 1.110 91 V CA 1.619 63.819 62.300 -0.166 0.000 1.411 91 V CB -0.621 31.178 31.823 -0.039 0.000 1.707 91 V HN 2.169 nan 8.190 nan 0.000 0.477 92 G N -1.491 107.412 108.800 0.171 0.000 3.028 92 G HA2 0.008 3.968 3.960 -0.000 0.000 0.205 92 G HA3 0.008 3.968 3.960 -0.000 0.000 0.205 92 G C 0.820 175.895 174.900 0.291 0.000 1.182 92 G CA 0.304 45.519 45.100 0.192 0.000 0.860 92 G HN 0.665 nan 8.290 nan 0.000 0.507 93 Y N 0.997 121.305 120.300 0.014 0.000 2.159 93 Y HA -0.039 4.511 4.550 -0.000 0.000 0.263 93 Y C 1.812 177.699 175.900 -0.021 0.000 1.082 93 Y CA 0.529 58.628 58.100 -0.002 0.000 1.072 93 Y CB -0.177 38.281 38.460 -0.004 0.000 1.003 93 Y HN 0.375 nan 8.280 nan 0.000 0.474 94 R N 0.187 120.793 120.500 0.177 0.000 3.309 94 R HA -0.178 4.162 4.340 -0.000 0.000 0.660 94 R C -0.940 175.377 176.300 0.029 0.000 0.248 94 R CA 0.331 56.473 56.100 0.071 0.000 2.024 94 R CB -1.464 28.864 30.300 0.047 0.000 0.815 94 R HN 0.410 nan 8.270 nan 0.000 0.641 95 A N -0.088 122.735 122.820 0.004 0.000 3.120 95 A HA 0.953 5.273 4.320 -0.000 0.000 0.213 95 A C 0.348 177.920 177.584 -0.020 0.000 1.202 95 A CA 0.087 52.110 52.037 -0.022 0.000 0.876 95 A CB 0.950 19.932 19.000 -0.030 0.000 1.456 95 A HN 1.695 nan 8.150 nan 0.000 0.530 96 A N -3.130 119.674 122.820 -0.027 0.000 1.461 96 A HA 0.501 4.821 4.320 -0.000 0.000 0.209 96 A C 0.034 177.604 177.584 -0.023 0.000 1.769 96 A CA 0.893 52.917 52.037 -0.021 0.000 1.456 96 A CB -0.498 18.490 19.000 -0.020 0.000 1.363 96 A HN 1.949 nan 8.150 nan 0.000 0.395 97 V N 1.473 121.368 119.914 -0.032 0.000 4.438 97 V HA -0.173 3.947 4.120 -0.000 0.000 0.425 97 V C -0.343 175.736 176.094 -0.025 0.000 0.682 97 V CA 1.657 63.937 62.300 -0.033 0.000 1.725 97 V CB -1.621 30.183 31.823 -0.031 0.000 2.088 97 V HN 0.639 nan 8.190 nan 0.000 0.484 98 K N 3.709 124.095 120.400 -0.024 0.000 2.847 98 K HA 0.584 4.904 4.320 -0.000 0.000 0.213 98 K C 0.908 177.496 176.600 -0.018 0.000 1.174 98 K CA 0.218 56.494 56.287 -0.018 0.000 1.095 98 K CB 1.315 33.807 32.500 -0.013 0.000 1.581 98 K HN 1.203 nan 8.250 nan 0.000 0.514 99 G N 2.134 110.922 108.800 -0.021 0.000 3.110 99 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.238 99 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.238 99 G C 0.243 175.125 174.900 -0.029 0.000 1.647 99 G CA 0.075 45.163 45.100 -0.021 0.000 1.146 99 G HN 0.485 nan 8.290 nan 0.000 0.545 100 N N 1.136 119.816 118.700 -0.034 0.000 2.205 100 N HA 0.217 4.957 4.740 -0.000 0.000 0.201 100 N C 0.906 176.376 175.510 -0.068 0.000 1.128 100 N CA 1.348 54.370 53.050 -0.048 0.000 0.867 100 N CB 0.563 39.026 38.487 -0.041 0.000 0.996 100 N HN 1.502 nan 8.380 nan 0.000 0.503 101 V N -1.451 118.431 119.914 -0.054 0.000 2.975 101 V HA 0.641 4.761 4.120 -0.000 0.000 0.318 101 V C -0.043 176.017 176.094 -0.058 0.000 1.077 101 V CA -1.060 61.205 62.300 -0.058 0.000 1.000 101 V CB 1.804 33.610 31.823 -0.030 0.000 1.066 101 V HN -0.047 nan 8.190 nan 0.000 0.452 102 I N 2.626 123.160 120.570 -0.060 0.000 2.495 102 I HA 0.327 4.497 4.170 -0.000 0.000 0.277 102 I C 0.118 176.197 176.117 -0.064 0.000 1.045 102 I CA -0.206 61.056 61.300 -0.064 0.000 1.135 102 I CB 1.035 38.984 38.000 -0.085 0.000 1.241 102 I HN 0.869 nan 8.210 nan 0.000 0.469 103 N N 7.569 126.239 118.700 -0.050 0.000 2.434 103 N HA 0.240 4.980 4.740 -0.000 0.000 0.268 103 N C -1.199 174.267 175.510 -0.074 0.000 1.256 103 N CA 0.138 53.157 53.050 -0.051 0.000 0.914 103 N CB 0.805 39.273 38.487 -0.031 0.000 1.088 103 N HN 0.522 nan 8.380 nan 0.000 0.478 104 L N 2.029 123.188 121.223 -0.108 0.000 2.323 104 L HA 0.392 4.732 4.340 -0.000 0.000 0.265 104 L C -0.144 176.631 176.870 -0.158 0.000 1.012 104 L CA -0.685 54.068 54.840 -0.144 0.000 0.820 104 L CB 2.161 44.086 42.059 -0.224 0.000 1.334 104 L HN 0.492 nan 8.230 nan 0.000 0.427 105 S N 2.101 117.713 115.700 -0.146 0.000 2.680 105 S HA 0.301 4.771 4.470 -0.000 0.000 0.153 105 S C -0.390 174.138 174.600 -0.121 0.000 1.224 105 S CA -0.526 57.606 58.200 -0.113 0.000 1.197 105 S CB 0.118 63.303 63.200 -0.025 0.000 1.634 105 S HN 0.386 nan 8.310 nan 0.000 0.422 106 L N 1.954 122.990 121.223 -0.312 0.000 2.388 106 L HA 0.326 4.666 4.340 -0.000 0.000 0.252 106 L C 1.571 178.220 176.870 -0.368 0.000 1.357 106 L CA 0.009 54.482 54.840 -0.612 0.000 1.214 106 L CB -1.285 40.359 42.059 -0.691 0.000 1.392 106 L HN 0.695 nan 8.230 nan 0.000 0.432 107 G N 0.391 109.116 108.800 -0.125 0.000 2.302 107 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.263 107 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.263 107 G C 0.317 175.312 174.900 0.159 0.000 0.995 107 G CA -0.136 45.007 45.100 0.071 0.000 0.622 107 G HN 0.343 nan 8.290 nan 0.000 0.538 108 F N 2.010 121.888 119.950 -0.120 0.000 2.628 108 F HA 0.316 4.843 4.527 -0.000 0.000 0.362 108 F C 2.018 177.833 175.800 0.024 0.000 1.148 108 F CA 0.187 58.155 58.000 -0.055 0.000 1.352 108 F CB 0.802 39.713 39.000 -0.148 0.000 1.081 108 F HN 0.227 nan 8.300 nan 0.000 0.605 109 S N 1.842 117.683 115.700 0.235 0.000 2.803 109 S HA 0.046 4.516 4.470 -0.000 0.000 0.226 109 S C -0.121 174.672 174.600 0.322 0.000 0.962 109 S CA 0.480 58.802 58.200 0.204 0.000 0.968 109 S CB -1.305 61.956 63.200 0.102 0.000 0.786 109 S HN 0.808 nan 8.310 nan 0.000 0.527 110 H N -3.188 115.956 119.070 0.123 0.000 2.951 110 H HA 0.456 5.012 4.556 -0.000 0.000 0.292 110 H C -3.708 171.681 175.328 0.101 0.000 1.412 110 H CA -1.684 54.422 56.048 0.096 0.000 1.206 110 H CB -0.354 29.457 29.762 0.081 0.000 1.862 110 H HN -0.061 nan 8.280 nan 0.000 0.502 111 P HA 0.146 nan 4.420 nan 0.000 0.281 111 P C 0.349 177.508 177.300 -0.236 0.000 1.274 111 P CA 0.005 63.042 63.100 -0.106 0.000 0.794 111 P CB 0.791 32.490 31.700 -0.003 0.000 1.201 112 V N -2.825 117.007 119.914 -0.136 0.000 5.048 112 V HA 0.163 4.283 4.120 -0.000 0.000 0.133 112 V C -0.882 175.202 176.094 -0.016 0.000 1.124 112 V CA 0.096 62.336 62.300 -0.100 0.000 1.228 112 V CB -0.649 31.085 31.823 -0.148 0.000 1.711 112 V HN 0.505 nan 8.190 nan 0.000 0.586 113 D N 1.563 121.941 120.400 -0.036 0.000 4.248 113 D HA -0.161 4.479 4.640 -0.000 0.000 0.248 113 D C -0.340 175.990 176.300 0.051 0.000 1.056 113 D CA 0.666 54.663 54.000 -0.005 0.000 1.191 113 D CB -0.813 39.992 40.800 0.008 0.000 0.870 113 D HN 0.764 nan 8.370 nan 0.000 0.410 114 H N 1.805 120.802 119.070 -0.121 0.000 2.580 114 H HA 0.206 4.762 4.556 -0.000 0.000 0.322 114 H C 0.570 175.854 175.328 -0.072 0.000 1.082 114 H CA -0.664 55.316 56.048 -0.114 0.000 1.383 114 H CB 1.010 30.617 29.762 -0.258 0.000 1.450 114 H HN 0.199 nan 8.280 nan 0.000 0.505 115 Q N 5.478 125.254 119.800 -0.041 0.000 2.274 115 Q HA 0.165 4.505 4.340 -0.000 0.000 0.256 115 Q C -1.441 174.357 176.000 -0.336 0.000 0.927 115 Q CA -0.851 54.864 55.803 -0.147 0.000 0.939 115 Q CB 1.516 30.238 28.738 -0.026 0.000 1.201 115 Q HN 0.439 nan 8.270 nan 0.000 0.426 116 L N 6.000 127.065 121.223 -0.264 0.000 2.349 116 L HA 0.325 4.665 4.340 -0.000 0.000 0.275 116 L C -1.468 175.328 176.870 -0.123 0.000 1.115 116 L CA -1.345 53.355 54.840 -0.233 0.000 0.820 116 L CB 0.250 42.210 42.059 -0.165 0.000 1.135 116 L HN 0.557 nan 8.230 nan 0.000 0.445 117 P HA -0.084 nan 4.420 nan 0.000 0.207 117 P C 0.149 177.431 177.300 -0.030 0.000 0.993 117 P CA 1.692 64.767 63.100 -0.042 0.000 0.885 117 P CB 0.372 32.058 31.700 -0.024 0.000 0.600 118 A N -2.960 119.849 122.820 -0.018 0.000 1.594 118 A HA 0.351 4.671 4.320 -0.000 0.000 0.200 118 A C 1.777 179.359 177.584 -0.003 0.000 1.674 118 A CA 0.548 52.578 52.037 -0.011 0.000 1.272 118 A CB -0.983 18.014 19.000 -0.004 0.000 1.157 118 A HN 0.283 nan 8.150 nan 0.000 0.486 119 G N 0.359 109.163 108.800 0.006 0.000 3.229 119 G HA2 0.378 4.338 3.960 -0.000 0.000 0.214 119 G HA3 0.378 4.338 3.960 -0.000 0.000 0.214 119 G C 0.219 175.134 174.900 0.025 0.000 1.256 119 G CA 1.085 46.196 45.100 0.019 0.000 1.042 119 G HN 0.724 nan 8.290 nan 0.000 0.497 120 I N -0.955 119.621 120.570 0.010 0.000 2.743 120 I HA 0.492 4.662 4.170 -0.000 0.000 0.292 120 I C -1.837 174.274 176.117 -0.010 0.000 1.343 120 I CA -0.300 61.005 61.300 0.010 0.000 1.038 120 I CB 2.060 40.064 38.000 0.007 0.000 1.311 120 I HN -0.149 nan 8.210 nan 0.000 0.426 121 T N 6.491 121.042 114.554 -0.005 0.000 3.109 121 T HA 0.710 5.060 4.350 -0.000 0.000 0.311 121 T C -0.008 174.684 174.700 -0.013 0.000 1.011 121 T CA -0.151 61.938 62.100 -0.017 0.000 1.026 121 T CB 1.569 70.429 68.868 -0.013 0.000 1.047 121 T HN 0.836 nan 8.240 nan 0.000 0.448 122 A N 2.497 125.301 122.820 -0.026 0.000 2.388 122 A HA 0.904 5.224 4.320 -0.000 0.000 0.280 122 A C -0.003 177.570 177.584 -0.017 0.000 1.377 122 A CA -0.239 51.786 52.037 -0.019 0.000 0.863 122 A CB 0.583 19.563 19.000 -0.033 0.000 1.416 122 A HN 0.664 nan 8.150 nan 0.000 0.517 123 E N -2.402 117.789 120.200 -0.015 0.000 2.380 123 E HA 0.261 4.611 4.350 -0.000 0.000 0.281 123 E C -2.160 174.432 176.600 -0.013 0.000 0.999 123 E CA -0.415 55.977 56.400 -0.013 0.000 0.800 123 E CB 1.873 31.570 29.700 -0.006 0.000 1.228 123 E HN 0.553 nan 8.360 nan 0.000 0.436 124 C N 5.734 125.026 119.300 -0.013 0.000 2.376 124 C HA 0.395 4.855 4.460 -0.000 0.000 0.341 124 C C -1.399 173.587 174.990 -0.008 0.000 1.106 124 C CA -1.798 57.212 59.018 -0.013 0.000 1.631 124 C CB -0.942 26.788 27.740 -0.016 0.000 1.649 124 C HN 0.534 nan 8.230 nan 0.000 0.456 125 P HA -0.049 nan 4.420 nan 0.000 0.205 125 P C 0.460 177.758 177.300 -0.003 0.000 1.181 125 P CA 1.515 64.613 63.100 -0.003 0.000 0.933 125 P CB 0.064 31.764 31.700 -0.000 0.000 0.775 126 T N -0.469 114.083 114.554 -0.002 0.000 2.928 126 T HA 0.085 4.435 4.350 -0.000 0.000 0.284 126 T C 0.983 175.682 174.700 -0.003 0.000 1.008 126 T CA -0.458 61.640 62.100 -0.002 0.000 1.057 126 T CB 1.209 70.076 68.868 -0.002 0.000 1.018 126 T HN 0.136 nan 8.240 nan 0.000 0.493 127 Q N 1.467 121.266 119.800 -0.002 0.000 2.217 127 Q HA -0.185 4.155 4.340 -0.000 0.000 0.209 127 Q C 1.361 177.362 176.000 0.002 0.000 0.988 127 Q CA 1.930 57.733 55.803 -0.000 0.000 0.878 127 Q CB -0.183 28.556 28.738 0.003 0.000 0.909 127 Q HN 0.825 nan 8.270 nan 0.000 0.424 128 T N -2.527 112.027 114.554 0.000 0.000 3.258 128 T HA 0.361 4.711 4.350 -0.000 0.000 0.263 128 T C -0.452 174.247 174.700 -0.002 0.000 0.983 128 T CA -0.535 61.566 62.100 0.002 0.000 0.907 128 T CB 0.325 69.190 68.868 -0.006 0.000 1.096 128 T HN 0.157 nan 8.240 nan 0.000 0.556 129 E N 0.737 120.935 120.200 -0.003 0.000 2.292 129 E HA 0.689 5.038 4.350 -0.000 0.000 0.272 129 E C -1.254 175.342 176.600 -0.007 0.000 0.881 129 E CA -0.877 55.522 56.400 -0.003 0.000 0.754 129 E CB 2.484 32.184 29.700 -0.000 0.000 1.201 129 E HN 0.370 nan 8.360 nan 0.000 0.425 130 I N 1.473 122.039 120.570 -0.007 0.000 2.722 130 I HA 0.377 4.547 4.170 -0.000 0.000 0.295 130 I C -1.099 175.019 176.117 0.001 0.000 1.161 130 I CA -1.182 60.111 61.300 -0.011 0.000 1.032 130 I CB 2.339 40.322 38.000 -0.027 0.000 1.244 130 I HN 0.249 nan 8.210 nan 0.000 0.421 131 V N 3.818 123.735 119.914 0.004 0.000 2.509 131 V HA 0.436 4.556 4.120 -0.000 0.000 0.289 131 V C -0.409 175.695 176.094 0.016 0.000 1.026 131 V CA -0.831 61.480 62.300 0.018 0.000 0.872 131 V CB 1.261 33.097 31.823 0.021 0.000 1.017 131 V HN 0.658 nan 8.190 nan 0.000 0.436 132 L N 1.231 122.468 121.223 0.024 0.000 2.462 132 L HA 0.543 4.883 4.340 -0.000 0.000 0.283 132 L C 0.322 177.215 176.870 0.037 0.000 1.166 132 L CA -0.219 54.633 54.840 0.019 0.000 0.964 132 L CB -0.407 41.664 42.059 0.020 0.000 1.294 132 L HN 0.584 nan 8.230 nan 0.000 0.449 133 K N 3.960 124.377 120.400 0.029 0.000 2.336 133 K HA 0.430 4.750 4.320 -0.000 0.000 0.290 133 K C 0.644 177.274 176.600 0.050 0.000 1.067 133 K CA 0.044 56.356 56.287 0.041 0.000 0.962 133 K CB 0.741 33.254 32.500 0.023 0.000 1.008 133 K HN 0.830 nan 8.250 nan 0.000 0.467 134 G N 0.736 109.591 108.800 0.091 0.000 2.887 134 G HA2 0.552 4.512 3.960 -0.000 0.000 0.277 134 G HA3 0.552 4.512 3.960 -0.000 0.000 0.277 134 G C -0.155 174.837 174.900 0.153 0.000 1.346 134 G CA -0.575 44.589 45.100 0.107 0.000 1.058 134 G HN 0.500 nan 8.290 nan 0.000 0.535 135 A N -1.384 121.542 122.820 0.177 0.000 2.498 135 A HA 0.519 4.839 4.320 -0.000 0.000 0.238 135 A C 0.075 177.892 177.584 0.388 0.000 1.225 135 A CA 0.626 52.777 52.037 0.190 0.000 0.978 135 A CB 0.436 19.489 19.000 0.088 0.000 1.142 135 A HN 0.543 nan 8.150 nan 0.000 0.552 136 D N -0.979 119.636 120.400 0.359 0.000 2.947 136 D HA 0.386 5.026 4.640 -0.000 0.000 0.224 136 D C 0.666 176.875 176.300 -0.150 0.000 1.230 136 D CA -0.475 53.650 54.000 0.208 0.000 0.871 136 D CB 1.355 42.216 40.800 0.102 0.000 1.671 136 D HN -0.010 nan 8.370 nan 0.000 0.507 137 K N 1.382 121.417 120.400 -0.609 0.000 1.965 137 K HA -0.197 4.123 4.320 -0.000 0.000 0.218 137 K C 1.671 178.120 176.600 -0.251 0.000 1.048 137 K CA 0.800 56.730 56.287 -0.595 0.000 0.960 137 K CB -0.267 31.829 32.500 -0.673 0.000 0.732 137 K HN 0.472 nan 8.250 nan 0.000 0.444 138 Q N 1.258 120.947 119.800 -0.184 0.000 2.207 138 Q HA -0.260 4.080 4.340 -0.000 0.000 0.215 138 Q C 2.112 178.077 176.000 -0.058 0.000 1.006 138 Q CA 2.406 58.151 55.803 -0.096 0.000 0.903 138 Q CB -0.321 28.378 28.738 -0.065 0.000 0.947 138 Q HN 0.246 nan 8.270 nan 0.000 0.414 139 V N 1.101 120.986 119.914 -0.048 0.000 2.229 139 V HA -0.293 3.827 4.120 -0.000 0.000 0.243 139 V C 2.497 178.586 176.094 -0.009 0.000 1.042 139 V CA 2.020 64.311 62.300 -0.015 0.000 1.000 139 V CB -0.972 30.852 31.823 0.002 0.000 0.637 139 V HN 0.576 nan 8.190 nan 0.000 0.446 140 I N 0.921 121.480 120.570 -0.019 0.000 2.208 140 I HA -0.053 4.117 4.170 -0.000 0.000 0.245 140 I C 2.384 178.509 176.117 0.014 0.000 1.097 140 I CA 2.202 63.503 61.300 0.002 0.000 1.363 140 I CB -1.642 36.362 38.000 0.007 0.000 1.051 140 I HN 0.183 nan 8.210 nan 0.000 0.413 141 G N -0.302 108.481 108.800 -0.028 0.000 2.499 141 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.221 141 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.221 141 G C 1.541 176.467 174.900 0.045 0.000 1.109 141 G CA 1.143 46.236 45.100 -0.012 0.000 0.749 141 G HN 0.477 nan 8.290 nan 0.000 0.568 142 Q N 0.370 120.193 119.800 0.039 0.000 1.922 142 Q HA -0.056 4.284 4.340 -0.000 0.000 0.201 142 Q C 2.986 179.048 176.000 0.104 0.000 0.979 142 Q CA 2.009 57.850 55.803 0.064 0.000 0.841 142 Q CB -0.856 27.911 28.738 0.049 0.000 0.903 142 Q HN 0.404 nan 8.270 nan 0.000 0.431 143 V N -0.407 119.571 119.914 0.107 0.000 2.370 143 V HA -0.262 3.858 4.120 -0.000 0.000 0.252 143 V C 2.178 178.352 176.094 0.133 0.000 1.068 143 V CA 2.178 64.575 62.300 0.162 0.000 1.061 143 V CB -1.969 29.905 31.823 0.085 0.000 0.656 143 V HN 0.382 nan 8.190 nan 0.000 0.455 144 A N 0.780 123.679 122.820 0.131 0.000 1.948 144 A HA -0.088 4.232 4.320 -0.000 0.000 0.220 144 A C 2.482 180.161 177.584 0.158 0.000 1.177 144 A CA 2.946 55.097 52.037 0.190 0.000 0.636 144 A CB -1.047 18.163 19.000 0.350 0.000 0.815 144 A HN 1.000 nan 8.150 nan 0.000 0.449 145 A N 0.206 123.143 122.820 0.196 0.000 1.825 145 A HA -0.170 4.150 4.320 -0.000 0.000 0.214 145 A C 1.814 179.441 177.584 0.071 0.000 1.206 145 A CA 1.598 53.735 52.037 0.167 0.000 0.609 145 A CB -0.831 18.260 19.000 0.151 0.000 0.851 145 A HN 0.529 nan 8.150 nan 0.000 0.445 146 D N 0.323 120.776 120.400 0.089 0.000 2.177 146 D HA -0.241 4.399 4.640 -0.000 0.000 0.189 146 D C 1.980 178.302 176.300 0.036 0.000 1.002 146 D CA 1.909 55.974 54.000 0.108 0.000 0.845 146 D CB -0.691 40.118 40.800 0.016 0.000 0.960 146 D HN 0.432 nan 8.370 nan 0.000 0.447 147 L N 0.421 121.568 121.223 -0.127 0.000 2.064 147 L HA -0.262 4.078 4.340 -0.000 0.000 0.216 147 L C 2.586 179.345 176.870 -0.184 0.000 1.077 147 L CA 2.001 56.696 54.840 -0.242 0.000 0.766 147 L CB -0.535 41.445 42.059 -0.132 0.000 0.890 147 L HN 0.121 nan 8.230 nan 0.000 0.435 148 R N -0.020 120.372 120.500 -0.180 0.000 2.254 148 R HA 0.155 4.495 4.340 -0.000 0.000 0.195 148 R C 1.975 178.239 176.300 -0.060 0.000 0.957 148 R CA 0.953 56.923 56.100 -0.217 0.000 1.024 148 R CB -0.533 29.431 30.300 -0.559 0.000 0.952 148 R HN 0.139 nan 8.270 nan 0.000 0.484 149 A N 0.292 123.130 122.820 0.031 0.000 1.968 149 A HA -0.011 4.309 4.320 -0.000 0.000 0.217 149 A C 1.115 178.764 177.584 0.107 0.000 1.169 149 A CA 0.551 52.634 52.037 0.076 0.000 0.638 149 A CB -0.700 18.352 19.000 0.086 0.000 0.812 149 A HN 0.379 nan 8.150 nan 0.000 0.446 150 Y N -1.044 119.185 120.300 -0.117 0.000 2.736 150 Y HA -0.034 4.516 4.550 -0.000 0.000 0.298 150 Y C 2.203 178.040 175.900 -0.105 0.000 1.156 150 Y CA 1.473 59.479 58.100 -0.157 0.000 1.384 150 Y CB -0.219 38.064 38.460 -0.294 0.000 0.976 150 Y HN 0.420 nan 8.280 nan 0.000 0.556 151 R N -1.319 119.231 120.500 0.082 0.000 5.145 151 R HA 0.186 4.526 4.340 -0.000 0.000 0.050 151 R C -0.735 175.613 176.300 0.080 0.000 0.753 151 R CA 0.341 56.489 56.100 0.079 0.000 1.635 151 R CB 0.208 30.533 30.300 0.041 0.000 1.308 151 R HN -0.064 nan 8.270 nan 0.000 0.414 152 R N 0.604 121.141 120.500 0.061 0.000 1.282 152 R HA -0.076 4.264 4.340 -0.000 0.000 0.415 152 R C -2.935 173.414 176.300 0.082 0.000 1.333 152 R CA 0.532 56.662 56.100 0.050 0.000 1.160 152 R CB -1.245 29.081 30.300 0.044 0.000 3.395 152 R HN 0.250 nan 8.270 nan 0.000 0.494 153 P HA -0.026 nan 4.420 nan 0.000 0.263 153 P C -0.471 176.878 177.300 0.082 0.000 1.175 153 P CA 0.448 63.598 63.100 0.084 0.000 0.761 153 P CB 0.474 32.208 31.700 0.057 0.000 0.794 154 E N 5.208 125.469 120.200 0.102 0.000 2.242 154 E HA 0.216 4.566 4.350 -0.000 0.000 0.275 154 E C -2.391 174.254 176.600 0.075 0.000 1.002 154 E CA -2.489 53.980 56.400 0.115 0.000 0.841 154 E CB 0.659 30.467 29.700 0.179 0.000 1.109 154 E HN 0.211 nan 8.360 nan 0.000 0.394 155 P HA -0.008 nan 4.420 nan 0.000 0.261 155 P C -0.556 176.547 177.300 -0.329 0.000 1.297 155 P CA 0.871 63.874 63.100 -0.161 0.000 0.757 155 P CB -0.520 31.042 31.700 -0.229 0.000 1.149 156 Y N -1.999 118.314 120.300 0.022 0.000 2.641 156 Y HA 0.297 4.847 4.550 -0.000 0.000 0.248 156 Y C 1.599 177.509 175.900 0.016 0.000 1.170 156 Y CA -0.050 58.061 58.100 0.018 0.000 1.201 156 Y CB 0.704 39.175 38.460 0.019 0.000 1.232 156 Y HN -0.173 nan 8.280 nan 0.000 0.537 157 K N -1.474 118.992 120.400 0.110 0.000 2.963 157 K HA 0.309 4.629 4.320 -0.000 0.000 0.284 157 K C 0.804 177.428 176.600 0.041 0.000 2.944 157 K CA 1.006 57.335 56.287 0.071 0.000 1.586 157 K CB -0.215 32.331 32.500 0.078 0.000 3.161 157 K HN -0.011 nan 8.250 nan 0.000 0.322 158 G N 1.188 110.018 108.800 0.051 0.000 2.870 158 G HA2 -0.054 3.906 3.960 -0.000 0.000 0.216 158 G HA3 -0.054 3.906 3.960 -0.000 0.000 0.216 158 G C -1.180 173.745 174.900 0.042 0.000 0.973 158 G CA -0.089 45.034 45.100 0.038 0.000 0.807 158 G HN 0.086 nan 8.290 nan 0.000 0.573 159 K N 1.212 121.641 120.400 0.048 0.000 2.437 159 K HA 0.439 4.759 4.320 -0.000 0.000 0.277 159 K C 0.725 177.463 176.600 0.230 0.000 1.073 159 K CA 1.116 57.429 56.287 0.044 0.000 1.105 159 K CB 0.380 32.928 32.500 0.079 0.000 0.881 159 K HN 1.074 nan 8.250 nan 0.000 0.475 160 G N 0.550 109.527 108.800 0.295 0.000 2.359 160 G HA2 -0.032 3.928 3.960 -0.000 0.000 0.314 160 G HA3 -0.032 3.928 3.960 -0.000 0.000 0.314 160 G C -1.379 173.632 174.900 0.186 0.000 1.364 160 G CA -1.169 44.147 45.100 0.360 0.000 0.978 160 G HN 0.268 nan 8.290 nan 0.000 0.615 161 V N 2.419 122.397 119.914 0.106 0.000 2.387 161 V HA 0.486 4.606 4.120 -0.000 0.000 0.260 161 V C 0.884 176.932 176.094 -0.078 0.000 1.054 161 V CA -0.214 62.087 62.300 0.001 0.000 0.967 161 V CB 0.333 32.122 31.823 -0.058 0.000 1.036 161 V HN 0.870 nan 8.190 nan 0.000 0.481 162 R N 4.216 124.677 120.500 -0.064 0.000 2.732 162 R HA 0.464 4.804 4.340 -0.000 0.000 0.278 162 R C -0.665 175.584 176.300 -0.086 0.000 0.976 162 R CA -0.659 55.397 56.100 -0.073 0.000 0.963 162 R CB 1.086 31.396 30.300 0.017 0.000 1.150 162 R HN 0.387 nan 8.270 nan 0.000 0.478 163 Y N 0.861 121.173 120.300 0.020 0.000 2.321 163 Y HA -0.006 4.544 4.550 -0.000 0.000 0.434 163 Y C 2.072 177.979 175.900 0.012 0.000 1.273 163 Y CA 1.151 59.259 58.100 0.014 0.000 1.962 163 Y CB -0.127 38.339 38.460 0.011 0.000 1.659 163 Y HN 0.849 nan 8.280 nan 0.000 0.726 164 A N -0.064 122.893 122.820 0.227 0.000 1.839 164 A HA -0.113 4.207 4.320 -0.000 0.000 0.213 164 A C 0.327 177.964 177.584 0.087 0.000 1.274 164 A CA 1.720 53.825 52.037 0.115 0.000 0.608 164 A CB -0.796 18.257 19.000 0.088 0.000 0.920 164 A HN 0.670 nan 8.150 nan 0.000 0.465 165 D N -0.143 120.299 120.400 0.070 0.000 2.485 165 D HA 0.362 5.002 4.640 -0.000 0.000 0.229 165 D C -0.073 176.256 176.300 0.048 0.000 1.101 165 D CA -0.362 53.666 54.000 0.047 0.000 0.906 165 D CB 0.410 41.226 40.800 0.027 0.000 1.019 165 D HN 0.428 nan 8.370 nan 0.000 0.516 166 E N 1.820 122.059 120.200 0.064 0.000 2.586 166 E HA 0.316 4.666 4.350 -0.000 0.000 0.232 166 E C 0.607 177.233 176.600 0.042 0.000 0.854 166 E CA -0.609 55.829 56.400 0.064 0.000 0.938 166 E CB -0.166 29.607 29.700 0.121 0.000 1.518 166 E HN 0.083 nan 8.360 nan 0.000 0.400 167 V N -1.591 118.348 119.914 0.040 0.000 2.504 167 V HA 0.151 4.271 4.120 -0.000 0.000 0.215 167 V C 1.135 177.242 176.094 0.022 0.000 1.123 167 V CA 0.483 62.797 62.300 0.024 0.000 1.143 167 V CB -1.255 30.578 31.823 0.018 0.000 0.743 167 V HN 0.567 nan 8.190 nan 0.000 0.494 168 V N 0.677 120.604 119.914 0.022 0.000 6.356 168 V HA -0.242 3.878 4.120 -0.000 0.000 0.325 168 V C 1.668 177.760 176.094 -0.004 0.000 0.504 168 V CA 1.043 63.351 62.300 0.014 0.000 0.668 168 V CB -2.416 29.421 31.823 0.023 0.000 0.306 168 V HN 0.728 nan 8.190 nan 0.000 0.878 169 R N 1.350 121.842 120.500 -0.014 0.000 2.097 169 R HA -0.022 4.318 4.340 -0.000 0.000 0.236 169 R C 1.227 177.500 176.300 -0.045 0.000 1.135 169 R CA 1.685 57.769 56.100 -0.027 0.000 0.934 169 R CB -0.302 29.978 30.300 -0.033 0.000 0.846 169 R HN 1.538 nan 8.270 nan 0.000 0.431 170 T N -0.839 113.671 114.554 -0.074 0.000 0.659 170 T HA -0.155 4.195 4.350 -0.000 0.000 0.761 170 T C -0.454 174.166 174.700 -0.133 0.000 0.991 170 T CA 0.086 62.114 62.100 -0.121 0.000 4.013 170 T CB -0.367 68.462 68.868 -0.066 0.000 2.266 170 T HN 0.043 nan 8.240 nan 0.000 0.391 171 K N 2.846 123.113 120.400 -0.222 0.000 2.177 171 K HA 0.476 4.796 4.320 -0.000 0.000 0.238 171 K C 1.283 177.803 176.600 -0.133 0.000 1.015 171 K CA -0.552 55.639 56.287 -0.161 0.000 0.922 171 K CB 0.941 33.346 32.500 -0.157 0.000 1.127 171 K HN 0.993 nan 8.250 nan 0.000 0.469 172 E N -0.130 120.047 120.200 -0.038 0.000 2.435 172 E HA 0.282 4.632 4.350 -0.000 0.000 0.254 172 E C -0.669 176.012 176.600 0.136 0.000 1.289 172 E CA -0.594 55.830 56.400 0.041 0.000 0.983 172 E CB 0.360 30.082 29.700 0.036 0.000 1.010 172 E HN 0.411 nan 8.360 nan 0.000 0.509 173 A N 1.527 124.457 122.820 0.184 0.000 2.260 173 A HA 0.152 4.472 4.320 -0.000 0.000 0.312 173 A C 0.086 177.752 177.584 0.137 0.000 1.321 173 A CA -0.736 51.448 52.037 0.245 0.000 0.928 173 A CB 0.481 19.570 19.000 0.150 0.000 1.158 173 A HN 0.518 nan 8.150 nan 0.000 0.542 174 K N 2.711 123.200 120.400 0.148 0.000 2.530 174 K HA -0.015 4.305 4.320 -0.000 0.000 0.280 174 K C -0.774 175.857 176.600 0.051 0.000 1.004 174 K CA 0.612 56.950 56.287 0.084 0.000 1.071 174 K CB 0.312 32.862 32.500 0.084 0.000 0.876 174 K HN 0.493 nan 8.250 nan 0.000 0.487 175 K N 4.350 124.771 120.400 0.036 0.000 2.394 175 K HA 0.209 4.529 4.320 -0.000 0.000 0.260 175 K C -0.495 176.115 176.600 0.017 0.000 0.967 175 K CA -0.753 55.548 56.287 0.023 0.000 0.855 175 K CB 1.542 34.054 32.500 0.020 0.000 1.101 175 K HN 0.572 nan 8.250 nan 0.000 0.433 176 K N 0.000 120.407 120.400 0.012 0.000 2.780 176 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 176 K CA 0.000 56.292 56.287 0.009 0.000 0.838 176 K CB 0.000 32.505 32.500 0.008 0.000 1.064 176 K HN 0.000 nan 8.250 nan 0.000 0.543