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 3e1d_1_3 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 0.000 174.602 174.600 0.004 0.000 1.055 1 S CA 0.000 58.200 58.200 -0.001 0.000 1.107 1 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 2 R N 1.305 121.809 120.500 0.006 0.000 2.390 2 R HA 0.418 4.758 4.340 0.000 0.000 0.291 2 R C -0.321 175.991 176.300 0.019 0.000 1.070 2 R CA -0.276 55.832 56.100 0.012 0.000 1.014 2 R CB 1.075 31.381 30.300 0.011 0.000 1.007 2 R HN 0.130 nan 8.270 nan 0.000 0.466 3 V N 3.756 123.686 119.914 0.028 0.000 2.381 3 V HA 0.002 4.122 4.120 0.000 0.000 0.257 3 V C 1.152 177.267 176.094 0.035 0.000 1.057 3 V CA 0.481 62.801 62.300 0.034 0.000 1.013 3 V CB 0.421 32.273 31.823 0.048 0.000 1.069 3 V HN 0.986 nan 8.190 nan 0.000 0.484 4 A N 4.541 127.377 122.820 0.027 0.000 2.072 4 A HA 0.038 4.358 4.320 0.000 0.000 0.216 4 A C 1.547 179.147 177.584 0.027 0.000 1.156 4 A CA 0.335 52.388 52.037 0.025 0.000 0.701 4 A CB -0.026 18.985 19.000 0.018 0.000 0.816 4 A HN 0.658 nan 8.150 nan 0.000 0.458 5 K N 0.617 121.032 120.400 0.026 0.000 2.187 5 K HA 0.467 4.787 4.320 0.000 0.000 0.242 5 K C 0.393 177.012 176.600 0.032 0.000 1.179 5 K CA 0.375 56.675 56.287 0.023 0.000 1.097 5 K CB -0.095 32.413 32.500 0.014 0.000 1.634 5 K HN 0.245 nan 8.250 nan 0.000 0.335 6 A N 3.427 126.270 122.820 0.039 0.000 1.977 6 A HA 0.236 4.556 4.320 0.000 0.000 0.197 6 A C -1.974 175.643 177.584 0.056 0.000 1.554 6 A CA -0.228 51.844 52.037 0.058 0.000 1.037 6 A CB -0.145 18.897 19.000 0.069 0.000 1.083 6 A HN 0.551 nan 8.150 nan 0.000 0.471 7 P HA 0.361 nan 4.420 nan 0.000 0.273 7 P C -0.585 176.724 177.300 0.015 0.000 1.428 7 P CA 0.038 63.156 63.100 0.031 0.000 0.995 7 P CB 0.848 32.565 31.700 0.028 0.000 1.286 8 V N 4.742 124.659 119.914 0.006 0.000 2.106 8 V HA -0.065 4.055 4.120 0.000 0.000 0.235 8 V C 1.268 177.343 176.094 -0.032 0.000 1.454 8 V CA -0.304 61.986 62.300 -0.017 0.000 1.458 8 V CB -0.284 31.520 31.823 -0.033 0.000 1.506 8 V HN 0.368 nan 8.190 nan 0.000 0.498 9 V N 5.650 125.555 119.914 -0.014 0.000 2.479 9 V HA -0.029 4.091 4.120 0.000 0.000 0.284 9 V C 0.762 176.843 176.094 -0.021 0.000 0.981 9 V CA 0.740 63.034 62.300 -0.010 0.000 1.139 9 V CB 1.189 33.015 31.823 0.004 0.000 0.947 9 V HN 0.564 nan 8.190 nan 0.000 0.468 10 V N 11.144 131.037 119.914 -0.034 0.000 2.617 10 V HA 0.173 4.293 4.120 0.000 0.000 0.304 10 V C -1.076 175.015 176.094 -0.005 0.000 1.040 10 V CA -0.996 61.276 62.300 -0.048 0.000 1.149 10 V CB 1.045 32.843 31.823 -0.040 0.000 0.914 10 V HN 1.007 nan 8.190 nan 0.000 0.487 11 P HA 0.452 nan 4.420 nan 0.000 0.276 11 P C -0.896 176.413 177.300 0.015 0.000 1.261 11 P CA -0.514 62.588 63.100 0.002 0.000 0.800 11 P CB 1.079 32.775 31.700 -0.006 0.000 1.066 12 A N -0.544 122.282 122.820 0.010 0.000 2.295 12 A HA 0.604 4.924 4.320 0.000 0.000 0.318 12 A C 1.029 178.618 177.584 0.009 0.000 1.134 12 A CA 0.096 52.141 52.037 0.014 0.000 0.827 12 A CB 0.040 19.046 19.000 0.010 0.000 1.136 12 A HN 0.873 nan 8.150 nan 0.000 0.493 13 G N -0.528 108.279 108.800 0.012 0.000 2.175 13 G HA2 -0.044 3.916 3.960 0.000 0.000 0.244 13 G HA3 -0.044 3.916 3.960 0.000 0.000 0.244 13 G C 0.395 175.302 174.900 0.012 0.000 0.982 13 G CA 0.636 45.741 45.100 0.008 0.000 0.641 13 G HN 2.219 nan 8.290 nan 0.000 0.527 14 V N -2.672 117.253 119.914 0.019 0.000 2.975 14 V HA 0.929 5.050 4.120 0.000 0.000 0.318 14 V C -0.393 175.722 176.094 0.035 0.000 1.077 14 V CA -0.931 61.384 62.300 0.024 0.000 1.000 14 V CB 2.246 34.082 31.823 0.023 0.000 1.066 14 V HN 0.129 nan 8.190 nan 0.000 0.452 15 D N 0.231 120.653 120.400 0.035 0.000 2.732 15 D HA 0.729 5.370 4.640 0.000 0.000 0.229 15 D C -1.568 174.761 176.300 0.048 0.000 1.152 15 D CA -0.161 53.865 54.000 0.043 0.000 0.854 15 D CB 2.425 43.242 40.800 0.029 0.000 1.590 15 D HN 0.650 nan 8.370 nan 0.000 0.468 16 V N 2.606 122.558 119.914 0.063 0.000 2.559 16 V HA 0.349 4.470 4.120 0.000 0.000 0.289 16 V C -0.434 175.706 176.094 0.076 0.000 1.036 16 V CA -0.883 61.463 62.300 0.076 0.000 0.887 16 V CB 1.584 33.478 31.823 0.119 0.000 1.022 16 V HN 0.331 nan 8.190 nan 0.000 0.442 17 K N 5.705 126.137 120.400 0.053 0.000 2.293 17 K HA 0.738 5.058 4.320 0.000 0.000 0.267 17 K C -0.761 175.867 176.600 0.047 0.000 1.010 17 K CA -0.509 55.805 56.287 0.045 0.000 0.875 17 K CB 2.381 34.899 32.500 0.030 0.000 1.106 17 K HN 0.817 nan 8.250 nan 0.000 0.450 18 I N 0.101 120.702 120.570 0.052 0.000 2.436 18 I HA 0.391 4.561 4.170 0.000 0.000 0.289 18 I C -0.505 175.637 176.117 0.041 0.000 1.010 18 I CA -0.534 60.800 61.300 0.056 0.000 1.098 18 I CB 1.597 39.645 38.000 0.081 0.000 1.266 18 I HN 0.498 nan 8.210 nan 0.000 0.434 19 N N 4.778 123.499 118.700 0.036 0.000 2.711 19 N HA 0.242 4.982 4.740 0.000 0.000 0.263 19 N C 0.730 176.257 175.510 0.028 0.000 1.667 19 N CA 0.624 53.690 53.050 0.028 0.000 0.785 19 N CB 1.257 39.757 38.487 0.021 0.000 1.231 19 N HN 1.175 nan 8.380 nan 0.000 0.503 20 G N 1.995 110.813 108.800 0.031 0.000 5.359 20 G HA2 -0.441 3.519 3.960 0.000 0.000 0.333 20 G HA3 -0.441 3.519 3.960 0.000 0.000 0.333 20 G C 0.805 175.728 174.900 0.038 0.000 1.365 20 G CA 0.836 45.951 45.100 0.025 0.000 1.008 20 G HN 0.535 nan 8.290 nan 0.000 0.816 21 Q N -0.117 119.702 119.800 0.032 0.000 2.230 21 Q HA 0.443 4.783 4.340 0.000 0.000 0.202 21 Q C 0.896 176.921 176.000 0.041 0.000 0.963 21 Q CA 1.169 56.994 55.803 0.037 0.000 0.866 21 Q CB 0.235 28.988 28.738 0.025 0.000 0.931 21 Q HN 0.567 nan 8.270 nan 0.000 0.452 22 V N 0.128 120.064 119.914 0.037 0.000 3.007 22 V HA 0.460 4.580 4.120 0.000 0.000 0.311 22 V C -1.732 174.382 176.094 0.033 0.000 1.120 22 V CA -0.836 61.482 62.300 0.030 0.000 0.980 22 V CB 2.276 34.111 31.823 0.021 0.000 1.033 22 V HN 0.076 nan 8.190 nan 0.000 0.429 23 I N 4.227 124.812 120.570 0.024 0.000 2.499 23 I HA 0.534 4.704 4.170 0.000 0.000 0.288 23 I C -0.886 175.239 176.117 0.015 0.000 1.048 23 I CA 0.020 61.334 61.300 0.023 0.000 1.062 23 I CB 2.056 40.069 38.000 0.022 0.000 1.238 23 I HN 0.784 nan 8.210 nan 0.000 0.426 24 T N 8.212 122.778 114.554 0.019 0.000 2.807 24 T HA 0.620 4.970 4.350 0.000 0.000 0.279 24 T C -0.951 173.761 174.700 0.020 0.000 0.993 24 T CA -0.440 61.670 62.100 0.017 0.000 0.970 24 T CB 0.814 69.691 68.868 0.015 0.000 0.950 24 T HN 0.543 nan 8.240 nan 0.000 0.441 25 I N 4.027 124.607 120.570 0.018 0.000 2.582 25 I HA 0.550 4.720 4.170 0.000 0.000 0.292 25 I C -1.080 175.048 176.117 0.019 0.000 1.066 25 I CA -0.900 60.412 61.300 0.020 0.000 1.053 25 I CB 1.703 39.714 38.000 0.018 0.000 1.241 25 I HN 0.579 nan 8.210 nan 0.000 0.421 26 K N 5.739 126.151 120.400 0.020 0.000 2.358 26 K HA 0.709 5.029 4.320 0.000 0.000 0.260 26 K C -0.479 176.130 176.600 0.015 0.000 0.956 26 K CA -0.587 55.710 56.287 0.017 0.000 0.834 26 K CB 2.062 34.572 32.500 0.016 0.000 1.102 26 K HN 0.774 nan 8.250 nan 0.000 0.431 27 G N 1.200 110.007 108.800 0.012 0.000 0.000 27 G HA2 0.161 4.121 3.960 0.000 0.000 0.000 27 G HA3 0.161 4.121 3.960 0.000 0.000 0.000 27 G C 0.014 174.916 174.900 0.004 0.000 0.000 27 G CA -0.744 44.361 45.100 0.007 0.000 0.000 27 G HN 0.471 nan 8.290 nan 0.000 0.000 28 K N -0.461 119.938 120.400 -0.002 0.000 2.108 28 K HA -0.268 4.052 4.320 0.000 0.000 0.219 28 K C 1.961 178.559 176.600 -0.004 0.000 1.054 28 K CA 2.583 58.867 56.287 -0.006 0.000 0.945 28 K CB -0.104 32.388 32.500 -0.014 0.000 0.728 28 K HN 0.404 nan 8.250 nan 0.000 0.462 29 N N -1.034 117.665 118.700 -0.002 0.000 2.424 29 N HA 0.089 4.829 4.740 0.000 0.000 0.178 29 N C 0.417 175.934 175.510 0.011 0.000 1.060 29 N CA 0.807 53.860 53.050 0.004 0.000 0.901 29 N CB 1.217 39.708 38.487 0.005 0.000 0.979 29 N HN 0.377 nan 8.380 nan 0.000 0.451 30 G N -0.366 108.441 108.800 0.012 0.000 2.373 30 G HA2 0.144 4.104 3.960 0.000 0.000 0.250 30 G HA3 0.144 4.104 3.960 0.000 0.000 0.250 30 G C -1.986 172.923 174.900 0.015 0.000 1.304 30 G CA -0.593 44.515 45.100 0.014 0.000 0.948 30 G HN 0.167 nan 8.290 nan 0.000 0.474 31 E N -1.023 119.187 120.200 0.016 0.000 2.392 31 E HA 0.659 5.009 4.350 0.000 0.000 0.279 31 E C -1.562 175.048 176.600 0.017 0.000 0.964 31 E CA -1.046 55.364 56.400 0.017 0.000 0.777 31 E CB 2.408 32.117 29.700 0.014 0.000 1.249 31 E HN 1.467 nan 8.360 nan 0.000 0.449 32 L N -2.015 119.218 121.223 0.016 0.000 2.671 32 L HA 0.732 5.072 4.340 0.000 0.000 0.259 32 L C -0.853 176.023 176.870 0.010 0.000 1.021 32 L CA -0.605 54.243 54.840 0.014 0.000 0.871 32 L CB 1.476 43.545 42.059 0.017 0.000 1.472 32 L HN 0.585 nan 8.230 nan 0.000 0.410 33 T N -0.095 114.462 114.554 0.005 0.000 2.893 33 T HA 0.805 5.155 4.350 0.000 0.000 0.291 33 T C -0.921 173.776 174.700 -0.006 0.000 1.028 33 T CA -0.534 61.567 62.100 0.002 0.000 0.995 33 T CB 1.968 70.839 68.868 0.005 0.000 1.051 33 T HN 0.687 nan 8.240 nan 0.000 0.470 34 R N 0.964 121.459 120.500 -0.009 0.000 2.476 34 R HA 0.619 4.959 4.340 0.000 0.000 0.305 34 R C -0.537 175.758 176.300 -0.007 0.000 0.965 34 R CA -0.380 55.710 56.100 -0.017 0.000 0.867 34 R CB 1.730 32.007 30.300 -0.039 0.000 1.176 34 R HN 0.667 nan 8.270 nan 0.000 0.447 35 T N 2.883 117.435 114.554 -0.003 0.000 2.952 35 T HA 0.734 5.084 4.350 0.000 0.000 0.286 35 T C -0.677 174.028 174.700 0.009 0.000 1.024 35 T CA -0.405 61.700 62.100 0.008 0.000 1.029 35 T CB 0.626 69.499 68.868 0.008 0.000 1.094 35 T HN 0.384 nan 8.240 nan 0.000 0.515 36 L N 1.497 122.734 121.223 0.023 0.000 2.357 36 L HA 0.548 4.889 4.340 0.000 0.000 0.244 36 L C 0.050 176.940 176.870 0.033 0.000 1.115 36 L CA -1.240 53.620 54.840 0.032 0.000 0.919 36 L CB 1.840 43.941 42.059 0.069 0.000 1.532 36 L HN 0.533 nan 8.230 nan 0.000 0.416 37 N N 0.444 119.167 118.700 0.039 0.000 2.513 37 N HA -0.020 4.720 4.740 0.000 0.000 0.274 37 N C -0.253 175.274 175.510 0.029 0.000 1.189 37 N CA 0.041 53.110 53.050 0.030 0.000 0.975 37 N CB 1.538 40.043 38.487 0.031 0.000 1.157 37 N HN 0.617 nan 8.380 nan 0.000 0.465 38 D N 1.882 122.295 120.400 0.021 0.000 2.392 38 D HA 0.034 4.674 4.640 0.000 0.000 0.228 38 D C 1.380 177.683 176.300 0.006 0.000 1.003 38 D CA 0.553 54.562 54.000 0.015 0.000 0.917 38 D CB 0.096 40.906 40.800 0.017 0.000 0.890 38 D HN 0.576 nan 8.370 nan 0.000 0.532 39 A N -0.336 122.483 122.820 -0.001 0.000 1.968 39 A HA 0.133 4.453 4.320 0.000 0.000 0.217 39 A C 1.172 178.703 177.584 -0.088 0.000 1.169 39 A CA 1.182 53.200 52.037 -0.032 0.000 0.638 39 A CB -0.217 18.760 19.000 -0.039 0.000 0.812 39 A HN 0.190 nan 8.150 nan 0.000 0.446 40 V N -3.790 116.079 119.914 -0.074 0.000 3.166 40 V HA 0.794 4.914 4.120 0.000 0.000 0.317 40 V C -0.962 175.068 176.094 -0.107 0.000 1.136 40 V CA -1.145 61.069 62.300 -0.144 0.000 1.035 40 V CB 1.651 33.448 31.823 -0.044 0.000 1.110 40 V HN 0.306 nan 8.190 nan 0.000 0.450 41 E N 0.056 120.144 120.200 -0.185 0.000 2.321 41 E HA 0.519 4.869 4.350 0.000 0.000 0.278 41 E C -1.459 175.142 176.600 0.000 0.000 0.902 41 E CA -0.892 55.464 56.400 -0.073 0.000 0.758 41 E CB 2.588 32.233 29.700 -0.092 0.000 1.213 41 E HN 0.890 nan 8.360 nan 0.000 0.426 42 V N 0.377 120.369 119.914 0.130 0.000 2.304 42 V HA 0.455 4.575 4.120 0.000 0.000 0.262 42 V C -0.129 176.027 176.094 0.104 0.000 1.061 42 V CA -0.520 61.891 62.300 0.185 0.000 0.872 42 V CB -0.248 31.676 31.823 0.168 0.000 1.077 42 V HN 0.525 nan 8.190 nan 0.000 0.480 43 K N 2.204 122.659 120.400 0.092 0.000 2.354 43 K HA 0.602 4.922 4.320 0.000 0.000 0.238 43 K C -0.958 175.733 176.600 0.152 0.000 1.068 43 K CA -1.078 55.267 56.287 0.097 0.000 0.925 43 K CB 1.439 33.969 32.500 0.050 0.000 1.286 43 K HN 0.715 nan 8.250 nan 0.000 0.500 44 H N 0.298 119.385 119.070 0.027 0.000 3.021 44 H HA 0.379 4.935 4.556 0.000 0.000 0.293 44 H C -1.208 174.131 175.328 0.018 0.000 1.244 44 H CA -0.614 55.450 56.048 0.026 0.000 1.596 44 H CB 0.204 29.980 29.762 0.025 0.000 1.720 44 H HN 0.747 nan 8.280 nan 0.000 0.537 45 A N 2.325 125.304 122.820 0.264 0.000 2.262 45 A HA 0.154 4.474 4.320 0.000 0.000 0.273 45 A C 1.371 179.056 177.584 0.168 0.000 1.202 45 A CA 0.270 52.394 52.037 0.146 0.000 0.811 45 A CB 0.158 19.218 19.000 0.100 0.000 1.159 45 A HN 0.811 nan 8.150 nan 0.000 0.505 46 D N -1.622 118.825 120.400 0.078 0.000 2.311 46 D HA -0.194 4.446 4.640 0.000 0.000 0.212 46 D C 0.669 177.027 176.300 0.097 0.000 0.972 46 D CA 1.955 55.989 54.000 0.057 0.000 0.887 46 D CB -0.296 40.523 40.800 0.032 0.000 0.915 46 D HN 0.716 nan 8.370 nan 0.000 0.497 47 N N -2.365 116.406 118.700 0.119 0.000 2.067 47 N HA 0.030 4.770 4.740 0.000 0.000 0.227 47 N C -0.530 175.021 175.510 0.069 0.000 1.348 47 N CA -0.146 52.961 53.050 0.094 0.000 0.879 47 N CB 1.338 39.858 38.487 0.055 0.000 1.109 47 N HN 0.055 nan 8.380 nan 0.000 0.501 48 T N 0.248 114.849 114.554 0.078 0.000 3.041 48 T HA 0.283 4.633 4.350 0.000 0.000 0.321 48 T C -1.337 173.326 174.700 -0.063 0.000 1.184 48 T CA -0.766 61.326 62.100 -0.013 0.000 1.050 48 T CB 0.778 69.656 68.868 0.017 0.000 1.159 48 T HN 0.153 nan 8.240 nan 0.000 0.469 49 L N 5.469 126.579 121.223 -0.188 0.000 2.652 49 L HA 0.144 4.484 4.340 0.000 0.000 0.284 49 L C 1.304 178.191 176.870 0.028 0.000 1.204 49 L CA -0.106 54.659 54.840 -0.125 0.000 1.105 49 L CB -0.570 41.418 42.059 -0.118 0.000 1.393 49 L HN 0.855 nan 8.230 nan 0.000 0.452 50 T N -0.206 114.386 114.554 0.063 0.000 3.738 50 T HA -0.021 4.329 4.350 0.000 0.000 0.231 50 T C -0.095 174.659 174.700 0.090 0.000 0.967 50 T CA -0.426 61.716 62.100 0.071 0.000 1.227 50 T CB -0.811 68.087 68.868 0.050 0.000 1.136 50 T HN 0.229 nan 8.240 nan 0.000 0.807 51 F N 2.285 122.223 119.950 -0.020 0.000 2.450 51 F HA 0.604 5.131 4.527 0.000 0.000 0.339 51 F C 0.728 176.505 175.800 -0.038 0.000 1.146 51 F CA 0.294 58.278 58.000 -0.028 0.000 1.267 51 F CB 0.345 39.326 39.000 -0.031 0.000 1.178 51 F HN 0.759 nan 8.300 nan 0.000 0.585 52 G N 4.073 112.074 108.800 -1.332 0.000 2.427 52 G HA2 0.414 4.374 3.960 0.000 0.000 0.306 52 G HA3 0.414 4.374 3.960 0.000 0.000 0.306 52 G C -3.321 171.019 174.900 -0.933 0.000 1.280 52 G CA -0.871 43.538 45.100 -1.151 0.000 0.837 52 G HN 0.518 nan 8.290 nan 0.000 0.482 53 P HA 0.565 nan 4.420 nan 0.000 0.281 53 P C -0.381 176.664 177.300 -0.425 0.000 1.281 53 P CA -0.294 62.467 63.100 -0.564 0.000 0.811 53 P CB 2.230 33.419 31.700 -0.852 0.000 1.154 54 R N -1.068 119.225 120.500 -0.345 0.000 2.539 54 R HA 0.314 4.654 4.340 0.000 0.000 0.342 54 R C -0.608 175.594 176.300 -0.164 0.000 0.941 54 R CA 0.366 56.333 56.100 -0.221 0.000 1.146 54 R CB 0.441 30.653 30.300 -0.147 0.000 1.541 54 R HN 0.430 nan 8.270 nan 0.000 0.525 55 D N -2.106 118.175 120.400 -0.198 0.000 2.596 55 D HA 0.305 4.945 4.640 0.000 0.000 0.234 55 D C -0.295 176.053 176.300 0.081 0.000 1.181 55 D CA -0.615 53.365 54.000 -0.032 0.000 0.856 55 D CB 1.977 42.829 40.800 0.085 0.000 1.498 55 D HN 0.133 nan 8.370 nan 0.000 0.446 56 G N 0.850 109.789 108.800 0.232 0.000 3.424 56 G HA2 0.171 4.131 3.960 0.000 0.000 0.263 56 G HA3 0.171 4.131 3.960 0.000 0.000 0.263 56 G C -0.204 174.953 174.900 0.429 0.000 1.310 56 G CA 0.153 45.469 45.100 0.359 0.000 1.089 56 G HN 0.400 nan 8.290 nan 0.000 0.534 57 Y N -2.484 117.968 120.300 0.254 0.000 2.425 57 Y HA 0.609 5.159 4.550 0.000 0.000 0.344 57 Y C 1.000 177.103 175.900 0.338 0.000 0.969 57 Y CA -1.086 57.149 58.100 0.226 0.000 1.052 57 Y CB 1.772 40.302 38.460 0.115 0.000 1.215 57 Y HN -0.015 nan 8.280 nan 0.000 0.451 58 A N 2.346 125.231 122.820 0.108 0.000 2.148 58 A HA -0.244 4.076 4.320 0.000 0.000 0.222 58 A C 1.675 179.226 177.584 -0.055 0.000 1.161 58 A CA 2.084 54.187 52.037 0.109 0.000 0.662 58 A CB -0.639 18.357 19.000 -0.006 0.000 0.799 58 A HN 1.000 nan 8.150 nan 0.000 0.466 59 D N -0.823 119.258 120.400 -0.532 0.000 2.348 59 D HA -0.037 4.603 4.640 0.000 0.000 0.216 59 D C 1.901 178.035 176.300 -0.276 0.000 0.970 59 D CA 1.017 54.755 54.000 -0.438 0.000 0.889 59 D CB -0.044 40.383 40.800 -0.623 0.000 0.912 59 D HN 0.476 nan 8.370 nan 0.000 0.524 60 G N 0.163 108.788 108.800 -0.293 0.000 2.395 60 G HA2 -0.203 3.757 3.960 0.000 0.000 0.214 60 G HA3 -0.203 3.757 3.960 0.000 0.000 0.214 60 G C 1.557 176.367 174.900 -0.151 0.000 1.177 60 G CA -0.047 44.914 45.100 -0.230 0.000 0.794 60 G HN 0.297 nan 8.290 nan 0.000 0.532 61 W N 1.232 122.461 121.300 -0.117 0.000 2.308 61 W HA -0.137 4.523 4.660 0.000 0.000 0.301 61 W C 2.806 179.294 176.519 -0.051 0.000 1.220 61 W CA 1.328 58.631 57.345 -0.070 0.000 1.240 61 W CB -0.550 28.869 29.460 -0.068 0.000 1.142 61 W HN 0.338 nan 8.180 nan 0.000 0.521 62 A N 0.293 123.196 122.820 0.137 0.000 2.209 62 A HA -0.180 4.140 4.320 0.000 0.000 0.212 62 A C 1.865 179.475 177.584 0.044 0.000 1.158 62 A CA 1.797 53.873 52.037 0.066 0.000 0.742 62 A CB -0.463 18.549 19.000 0.021 0.000 0.790 62 A HN 0.616 nan 8.150 nan 0.000 0.472 63 Q N -3.001 116.822 119.800 0.039 0.000 2.384 63 Q HA 0.469 4.809 4.340 0.000 0.000 0.264 63 Q C 1.779 177.826 176.000 0.078 0.000 0.825 63 Q CA 0.538 56.367 55.803 0.042 0.000 0.984 63 Q CB -0.145 28.607 28.738 0.024 0.000 1.183 63 Q HN 0.272 nan 8.270 nan 0.000 0.537 64 A N 1.655 124.521 122.820 0.076 0.000 2.066 64 A HA 0.117 4.437 4.320 0.000 0.000 0.218 64 A C 2.128 179.837 177.584 0.209 0.000 1.157 64 A CA 1.226 53.362 52.037 0.166 0.000 0.670 64 A CB -0.844 18.126 19.000 -0.050 0.000 0.804 64 A HN 0.507 nan 8.150 nan 0.000 0.453 65 G N -1.671 107.217 108.800 0.147 0.000 2.679 65 G HA2 0.032 3.992 3.960 0.000 0.000 0.212 65 G HA3 0.032 3.992 3.960 0.000 0.000 0.212 65 G C 1.319 176.276 174.900 0.095 0.000 1.137 65 G CA 1.619 46.804 45.100 0.141 0.000 0.787 65 G HN 0.510 nan 8.290 nan 0.000 0.534 66 T N -0.776 113.824 114.554 0.077 0.000 3.114 66 T HA 0.353 4.703 4.350 0.000 0.000 0.240 66 T C 2.567 177.262 174.700 -0.007 0.000 0.983 66 T CA 1.333 63.451 62.100 0.031 0.000 1.151 66 T CB -0.338 68.541 68.868 0.018 0.000 0.974 66 T HN 0.177 nan 8.240 nan 0.000 0.442 67 A N 2.204 125.019 122.820 -0.009 0.000 2.178 67 A HA -0.024 4.296 4.320 0.000 0.000 0.218 67 A C 2.184 179.553 177.584 -0.359 0.000 1.157 67 A CA 1.624 53.593 52.037 -0.114 0.000 0.689 67 A CB -0.731 18.238 19.000 -0.051 0.000 0.787 67 A HN 0.800 nan 8.150 nan 0.000 0.465 68 R N -0.415 119.929 120.500 -0.261 0.000 2.159 68 R HA -0.037 4.303 4.340 0.000 0.000 0.237 68 R C 2.012 178.181 176.300 -0.219 0.000 1.131 68 R CA 1.459 57.381 56.100 -0.296 0.000 0.982 68 R CB -0.795 29.562 30.300 0.095 0.000 0.868 68 R HN 0.292 nan 8.270 nan 0.000 0.453 69 A N 2.366 125.100 122.820 -0.144 0.000 1.877 69 A HA -0.068 4.253 4.320 0.000 0.000 0.216 69 A C 2.333 179.843 177.584 -0.123 0.000 1.186 69 A CA 1.400 53.375 52.037 -0.103 0.000 0.620 69 A CB -0.630 18.323 19.000 -0.079 0.000 0.822 69 A HN 0.301 nan 8.150 nan 0.000 0.443 70 L N -0.400 120.730 121.223 -0.154 0.000 2.103 70 L HA -0.295 4.045 4.340 0.000 0.000 0.215 70 L C 2.506 179.304 176.870 -0.121 0.000 1.080 70 L CA 1.439 56.194 54.840 -0.141 0.000 0.764 70 L CB -0.877 41.085 42.059 -0.162 0.000 0.890 70 L HN 0.414 nan 8.230 nan 0.000 0.435 71 L N -0.615 120.526 121.223 -0.137 0.000 2.046 71 L HA -0.213 4.127 4.340 0.000 0.000 0.208 71 L C 2.334 179.176 176.870 -0.047 0.000 1.077 71 L CA 1.548 56.327 54.840 -0.102 0.000 0.747 71 L CB -0.769 41.217 42.059 -0.123 0.000 0.896 71 L HN 0.363 nan 8.230 nan 0.000 0.432 72 N N 0.121 118.798 118.700 -0.038 0.000 2.007 72 N HA -0.210 4.530 4.740 0.000 0.000 0.197 72 N C 1.939 177.489 175.510 0.067 0.000 1.050 72 N CA 2.051 55.109 53.050 0.013 0.000 0.856 72 N CB -0.112 38.379 38.487 0.007 0.000 1.050 72 N HN 0.096 nan 8.380 nan 0.000 0.423 73 S N 0.190 115.888 115.700 -0.003 0.000 2.380 73 S HA -0.311 4.159 4.470 0.000 0.000 0.229 73 S C 1.879 176.513 174.600 0.058 0.000 1.050 73 S CA 1.751 59.903 58.200 -0.080 0.000 1.100 73 S CB -0.610 62.449 63.200 -0.234 0.000 0.984 73 S HN 0.497 nan 8.310 nan 0.000 0.434 74 M N 1.293 120.901 119.600 0.014 0.000 2.226 74 M HA -0.217 4.263 4.480 0.000 0.000 0.257 74 M C 2.148 178.495 176.300 0.078 0.000 1.070 74 M CA 2.678 57.999 55.300 0.035 0.000 1.087 74 M CB -0.411 32.182 32.600 -0.012 0.000 1.278 74 M HN 0.350 nan 8.290 nan 0.000 0.426 75 V N -1.859 118.090 119.914 0.058 0.000 2.649 75 V HA -0.105 4.015 4.120 0.000 0.000 0.248 75 V C 2.091 178.218 176.094 0.055 0.000 1.054 75 V CA 1.437 63.760 62.300 0.039 0.000 1.073 75 V CB -1.020 30.805 31.823 0.003 0.000 0.699 75 V HN 0.596 nan 8.190 nan 0.000 0.463 76 I N 1.958 122.588 120.570 0.099 0.000 2.454 76 I HA -0.061 4.109 4.170 0.000 0.000 0.254 76 I C 2.563 178.673 176.117 -0.012 0.000 1.156 76 I CA 1.548 62.874 61.300 0.043 0.000 1.433 76 I CB -0.733 37.315 38.000 0.080 0.000 1.082 76 I HN 0.480 nan 8.210 nan 0.000 0.432 77 G N 0.455 109.378 108.800 0.206 0.000 2.464 77 G HA2 -0.119 3.841 3.960 0.000 0.000 0.217 77 G HA3 -0.119 3.841 3.960 0.000 0.000 0.217 77 G C 1.668 176.617 174.900 0.083 0.000 1.138 77 G CA 0.822 46.054 45.100 0.220 0.000 0.793 77 G HN 0.383 nan 8.290 nan 0.000 0.539 78 V N -0.177 119.769 119.914 0.054 0.000 3.041 78 V HA -0.009 4.111 4.120 0.000 0.000 0.260 78 V C 2.616 178.708 176.094 -0.004 0.000 1.105 78 V CA 2.186 64.500 62.300 0.023 0.000 1.125 78 V CB -0.774 31.064 31.823 0.024 0.000 0.730 78 V HN 0.389 nan 8.190 nan 0.000 0.479 79 T N -1.991 112.548 114.554 -0.025 0.000 2.894 79 T HA 0.071 4.421 4.350 0.000 0.000 0.258 79 T C 1.557 176.216 174.700 -0.069 0.000 1.043 79 T CA 1.333 63.407 62.100 -0.043 0.000 1.141 79 T CB -0.129 68.710 68.868 -0.048 0.000 0.873 79 T HN 0.602 nan 8.240 nan 0.000 0.449 80 E N 0.139 120.267 120.200 -0.119 0.000 2.603 80 E HA 0.383 4.733 4.350 0.000 0.000 0.224 80 E C 1.022 177.520 176.600 -0.169 0.000 0.896 80 E CA 0.010 56.321 56.400 -0.150 0.000 1.224 80 E CB 1.305 30.892 29.700 -0.188 0.000 1.206 80 E HN 0.649 nan 8.360 nan 0.000 0.576 81 G N 1.370 110.075 108.800 -0.157 0.000 2.752 81 G HA2 -0.273 3.687 3.960 0.000 0.000 0.234 81 G HA3 -0.273 3.687 3.960 0.000 0.000 0.234 81 G C -0.458 174.308 174.900 -0.223 0.000 1.367 81 G CA -0.155 44.907 45.100 -0.064 0.000 0.879 81 G HN 0.131 nan 8.290 nan 0.000 0.563 82 F N -0.904 119.049 119.950 0.004 0.000 2.692 82 F HA 0.807 5.334 4.527 0.000 0.000 0.320 82 F C 0.723 176.531 175.800 0.013 0.000 1.123 82 F CA 0.043 58.046 58.000 0.005 0.000 0.961 82 F CB 2.400 41.400 39.000 0.001 0.000 1.383 82 F HN 0.974 nan 8.300 nan 0.000 0.483 83 T N -1.218 113.489 114.554 0.255 0.000 2.883 83 T HA 0.695 5.046 4.350 0.000 0.000 0.296 83 T C -1.323 173.451 174.700 0.123 0.000 1.117 83 T CA -0.846 61.342 62.100 0.147 0.000 1.006 83 T CB 2.411 71.340 68.868 0.102 0.000 1.191 83 T HN 0.386 nan 8.240 nan 0.000 0.508 84 K N 0.803 121.270 120.400 0.112 0.000 2.433 84 K HA 0.618 4.938 4.320 0.000 0.000 0.252 84 K C -0.984 175.692 176.600 0.126 0.000 1.015 84 K CA -0.877 55.488 56.287 0.129 0.000 0.860 84 K CB 2.403 35.017 32.500 0.190 0.000 1.359 84 K HN 0.688 nan 8.250 nan 0.000 0.452 85 K N 1.165 121.657 120.400 0.152 0.000 2.443 85 K HA 0.508 4.829 4.320 0.000 0.000 0.252 85 K C -1.153 175.521 176.600 0.125 0.000 0.933 85 K CA -0.877 55.481 56.287 0.119 0.000 0.792 85 K CB 2.069 34.623 32.500 0.091 0.000 1.185 85 K HN 0.260 nan 8.250 nan 0.000 0.425 86 L N 1.961 123.215 121.223 0.050 0.000 2.386 86 L HA 0.418 4.758 4.340 0.000 0.000 0.271 86 L C -1.259 175.599 176.870 -0.020 0.000 0.993 86 L CA -0.155 54.666 54.840 -0.031 0.000 0.819 86 L CB 2.020 44.025 42.059 -0.092 0.000 1.294 86 L HN 0.650 nan 8.230 nan 0.000 0.414 87 Q N 3.138 122.918 119.800 -0.033 0.000 2.377 87 Q HA 0.718 5.058 4.340 0.000 0.000 0.279 87 Q C -1.907 174.078 176.000 -0.024 0.000 1.049 87 Q CA -0.789 55.008 55.803 -0.010 0.000 0.825 87 Q CB 2.567 31.312 28.738 0.012 0.000 1.401 87 Q HN 0.572 nan 8.270 nan 0.000 0.404 88 L N -0.787 120.430 121.223 -0.009 0.000 2.389 88 L HA 0.834 5.174 4.340 0.000 0.000 0.249 88 L C -1.427 175.456 176.870 0.021 0.000 1.083 88 L CA -1.014 53.818 54.840 -0.013 0.000 0.876 88 L CB 0.819 42.857 42.059 -0.035 0.000 1.489 88 L HN 0.273 nan 8.230 nan 0.000 0.412 89 V N -0.194 119.740 119.914 0.034 0.000 2.540 89 V HA 1.019 5.139 4.120 0.000 0.000 0.302 89 V C 0.423 176.611 176.094 0.156 0.000 1.035 89 V CA 0.315 62.653 62.300 0.064 0.000 0.873 89 V CB 0.391 32.233 31.823 0.031 0.000 0.992 89 V HN 1.444 nan 8.190 nan 0.000 0.428 90 G N 2.302 111.167 108.800 0.108 0.000 2.357 90 G HA2 0.193 4.153 3.960 0.000 0.000 0.643 90 G HA3 0.193 4.153 3.960 0.000 0.000 0.643 90 G C 0.135 175.017 174.900 -0.030 0.000 1.358 90 G CA -0.109 45.036 45.100 0.076 0.000 0.986 90 G HN 1.487 nan 8.290 nan 0.000 0.620 91 V N -1.779 118.087 119.914 -0.080 0.000 2.828 91 V HA 0.230 4.350 4.120 0.000 0.000 0.260 91 V C 2.159 178.118 176.094 -0.224 0.000 1.101 91 V CA 2.814 65.041 62.300 -0.121 0.000 1.123 91 V CB -0.789 30.972 31.823 -0.102 0.000 0.704 91 V HN 1.956 nan 8.190 nan 0.000 0.493 92 G N -2.245 106.285 108.800 -0.451 0.000 2.939 92 G HA2 0.296 4.256 3.960 0.000 0.000 0.216 92 G HA3 0.296 4.256 3.960 0.000 0.000 0.216 92 G C -0.097 174.298 174.900 -0.841 0.000 1.125 92 G CA -0.105 44.558 45.100 -0.729 0.000 0.766 92 G HN 0.517 nan 8.290 nan 0.000 0.541 93 Y N 0.511 120.782 120.300 -0.049 0.000 2.391 93 Y HA 0.709 5.259 4.550 0.000 0.000 0.341 93 Y C 0.345 176.219 175.900 -0.043 0.000 0.965 93 Y CA -1.563 56.502 58.100 -0.059 0.000 1.067 93 Y CB 1.767 40.179 38.460 -0.080 0.000 1.199 93 Y HN 0.288 nan 8.280 nan 0.000 0.450 94 R N 0.973 121.539 120.500 0.110 0.000 2.765 94 R HA 0.967 5.307 4.340 0.000 0.000 0.277 94 R C -2.097 174.231 176.300 0.046 0.000 1.028 94 R CA -1.248 54.882 56.100 0.049 0.000 0.860 94 R CB 1.191 31.498 30.300 0.012 0.000 1.270 94 R HN 0.698 nan 8.270 nan 0.000 0.484 95 A N 0.633 123.474 122.820 0.035 0.000 2.498 95 A HA 0.983 5.303 4.320 0.000 0.000 0.298 95 A C -1.293 176.310 177.584 0.032 0.000 1.075 95 A CA -0.182 51.876 52.037 0.035 0.000 0.714 95 A CB 2.059 21.077 19.000 0.031 0.000 1.299 95 A HN 1.221 nan 8.150 nan 0.000 0.407 96 A N 0.042 122.884 122.820 0.036 0.000 2.602 96 A HA 0.795 5.115 4.320 0.000 0.000 0.290 96 A C -1.546 176.059 177.584 0.036 0.000 1.114 96 A CA -0.461 51.595 52.037 0.032 0.000 0.683 96 A CB 1.062 20.079 19.000 0.028 0.000 1.281 96 A HN 1.570 nan 8.150 nan 0.000 0.416 97 V N 0.398 120.330 119.914 0.030 0.000 2.735 97 V HA 0.523 4.643 4.120 0.000 0.000 0.310 97 V C -0.060 176.047 176.094 0.021 0.000 1.061 97 V CA -0.546 61.771 62.300 0.028 0.000 0.913 97 V CB 1.982 33.821 31.823 0.027 0.000 1.005 97 V HN 0.921 nan 8.190 nan 0.000 0.428 98 K N 2.200 122.612 120.400 0.019 0.000 2.592 98 K HA 0.471 4.791 4.320 0.000 0.000 0.203 98 K C 0.467 177.072 176.600 0.008 0.000 1.070 98 K CA 0.219 56.514 56.287 0.014 0.000 1.062 98 K CB 1.356 33.866 32.500 0.016 0.000 0.814 98 K HN 1.105 nan 8.250 nan 0.000 0.502 99 G N 2.437 111.242 108.800 0.007 0.000 3.445 99 G HA2 -0.261 3.699 3.960 0.000 0.000 0.634 99 G HA3 -0.261 3.699 3.960 0.000 0.000 0.634 99 G C 0.076 174.974 174.900 -0.003 0.000 0.909 99 G CA 0.074 45.176 45.100 0.003 0.000 0.740 99 G HN 0.414 nan 8.290 nan 0.000 0.441 100 N N -1.897 116.801 118.700 -0.004 0.000 2.857 100 N HA -0.228 4.512 4.740 0.000 0.000 0.242 100 N C 0.215 175.703 175.510 -0.036 0.000 0.983 100 N CA 2.072 55.112 53.050 -0.016 0.000 0.934 100 N CB -0.842 37.632 38.487 -0.022 0.000 1.115 100 N HN 1.419 nan 8.380 nan 0.000 0.593 101 V N 1.442 121.344 119.914 -0.020 0.000 2.444 101 V HA 0.476 4.596 4.120 0.000 0.000 0.294 101 V C 0.498 176.606 176.094 0.023 0.000 1.022 101 V CA -0.736 61.552 62.300 -0.019 0.000 0.850 101 V CB 1.555 33.370 31.823 -0.013 0.000 0.992 101 V HN 0.118 nan 8.190 nan 0.000 0.426 102 I N 5.429 126.036 120.570 0.062 0.000 2.395 102 I HA 0.320 4.490 4.170 0.000 0.000 0.289 102 I C 0.362 176.541 176.117 0.104 0.000 1.023 102 I CA 0.177 61.534 61.300 0.095 0.000 1.350 102 I CB 0.800 38.878 38.000 0.131 0.000 1.409 102 I HN 0.625 nan 8.210 nan 0.000 0.507 103 N N 6.909 125.656 118.700 0.079 0.000 2.319 103 N HA 0.573 5.313 4.740 0.000 0.000 0.305 103 N C -1.700 173.852 175.510 0.070 0.000 1.103 103 N CA -0.504 52.593 53.050 0.077 0.000 0.815 103 N CB 2.338 40.860 38.487 0.060 0.000 1.288 103 N HN 0.462 nan 8.380 nan 0.000 0.493 104 L N 1.869 123.136 121.223 0.072 0.000 2.752 104 L HA 0.263 4.603 4.340 0.000 0.000 0.257 104 L C -1.121 175.781 176.870 0.053 0.000 0.968 104 L CA -0.157 54.717 54.840 0.057 0.000 0.953 104 L CB 1.141 43.234 42.059 0.058 0.000 1.286 104 L HN 0.425 nan 8.230 nan 0.000 0.443 105 S N 4.927 120.666 115.700 0.065 0.000 2.429 105 S HA 0.333 4.803 4.470 0.000 0.000 0.292 105 S C 0.780 175.475 174.600 0.160 0.000 1.183 105 S CA -0.162 58.099 58.200 0.101 0.000 1.088 105 S CB 0.140 63.402 63.200 0.104 0.000 1.018 105 S HN 0.600 nan 8.310 nan 0.000 0.511 106 L N 0.676 121.906 121.223 0.013 0.000 2.993 106 L HA 0.690 5.030 4.340 0.000 0.000 0.264 106 L C 1.137 177.590 176.870 -0.694 0.000 1.154 106 L CA 0.574 55.242 54.840 -0.286 0.000 0.972 106 L CB -0.337 41.521 42.059 -0.335 0.000 1.373 106 L HN 0.680 nan 8.230 nan 0.000 0.564 107 G N -1.188 107.240 108.800 -0.621 0.000 2.370 107 G HA2 -0.063 3.897 3.960 0.000 0.000 0.174 107 G HA3 -0.063 3.897 3.960 0.000 0.000 0.174 107 G C -0.227 174.047 174.900 -1.044 0.000 1.002 107 G CA -0.187 44.362 45.100 -0.918 0.000 0.730 107 G HN 0.127 nan 8.290 nan 0.000 0.497 108 F N 0.808 120.673 119.950 -0.142 0.000 2.618 108 F HA 0.613 5.140 4.527 0.000 0.000 0.332 108 F C 1.849 177.581 175.800 -0.112 0.000 1.061 108 F CA -0.257 57.680 58.000 -0.104 0.000 0.974 108 F CB 1.231 40.171 39.000 -0.100 0.000 1.310 108 F HN 0.079 nan 8.300 nan 0.000 0.491 109 S N -0.215 115.479 115.700 -0.010 0.000 2.381 109 S HA -0.218 4.252 4.470 0.000 0.000 0.230 109 S C 0.246 174.640 174.600 -0.344 0.000 1.052 109 S CA 1.570 59.590 58.200 -0.301 0.000 1.068 109 S CB -0.848 62.028 63.200 -0.541 0.000 0.918 109 S HN 0.576 nan 8.310 nan 0.000 0.448 110 H N 2.330 121.465 119.070 0.108 0.000 2.708 110 H HA 0.582 5.138 4.556 0.000 0.000 0.320 110 H C -2.750 172.630 175.328 0.087 0.000 0.991 110 H CA -2.935 53.162 56.048 0.081 0.000 1.243 110 H CB 0.160 29.962 29.762 0.068 0.000 1.446 110 H HN 0.250 nan 8.280 nan 0.000 0.502 111 P HA -0.082 nan 4.420 nan 0.000 0.261 111 P C 0.045 177.422 177.300 0.128 0.000 1.158 111 P CA 0.251 63.427 63.100 0.125 0.000 0.758 111 P CB 0.531 32.289 31.700 0.096 0.000 0.763 112 V N -0.095 119.894 119.914 0.125 0.000 3.177 112 V HA 0.713 4.833 4.120 0.000 0.000 0.319 112 V C -0.496 175.674 176.094 0.127 0.000 1.125 112 V CA -0.696 61.690 62.300 0.143 0.000 1.029 112 V CB 2.581 34.523 31.823 0.198 0.000 1.119 112 V HN 0.401 nan 8.190 nan 0.000 0.452 113 D N -0.104 120.375 120.400 0.132 0.000 2.581 113 D HA 0.470 5.110 4.640 0.000 0.000 0.232 113 D C -1.736 174.666 176.300 0.170 0.000 1.143 113 D CA -0.196 53.878 54.000 0.124 0.000 0.881 113 D CB 2.549 43.397 40.800 0.079 0.000 1.500 113 D HN 0.978 nan 8.370 nan 0.000 0.458 114 H N 0.429 119.528 119.070 0.048 0.000 3.240 114 H HA 0.133 4.690 4.556 0.000 0.000 0.326 114 H C -1.258 174.088 175.328 0.029 0.000 1.015 114 H CA -0.444 55.627 56.048 0.039 0.000 1.504 114 H CB 1.100 30.889 29.762 0.044 0.000 1.754 114 H HN 0.205 nan 8.280 nan 0.000 0.505 115 Q N 5.584 125.153 119.800 -0.386 0.000 2.304 115 Q HA 0.289 4.629 4.340 0.000 0.000 0.260 115 Q C -0.585 175.108 176.000 -0.511 0.000 0.965 115 Q CA -0.594 55.017 55.803 -0.319 0.000 0.898 115 Q CB 0.788 29.429 28.738 -0.162 0.000 1.196 115 Q HN 0.690 nan 8.270 nan 0.000 0.402 116 L N 5.565 126.593 121.223 -0.324 0.000 2.453 116 L HA 0.355 4.695 4.340 0.000 0.000 0.261 116 L C -1.661 175.153 176.870 -0.094 0.000 1.179 116 L CA -2.000 52.717 54.840 -0.205 0.000 0.813 116 L CB -0.005 42.016 42.059 -0.063 0.000 1.110 116 L HN 0.709 nan 8.230 nan 0.000 0.466 117 P HA 0.023 nan 4.420 nan 0.000 0.272 117 P C -0.928 176.373 177.300 0.003 0.000 1.243 117 P CA -0.496 62.610 63.100 0.009 0.000 0.803 117 P CB 0.274 31.998 31.700 0.039 0.000 0.974 118 A N 0.062 122.886 122.820 0.007 0.000 2.454 118 A HA 0.464 4.784 4.320 0.000 0.000 0.260 118 A C 1.439 179.029 177.584 0.011 0.000 1.106 118 A CA 0.360 52.400 52.037 0.005 0.000 0.780 118 A CB -1.341 17.662 19.000 0.006 0.000 1.044 118 A HN 0.912 nan 8.150 nan 0.000 0.498 119 G N 1.431 110.236 108.800 0.009 0.000 2.175 119 G HA2 -0.241 3.719 3.960 0.000 0.000 0.265 119 G HA3 -0.241 3.719 3.960 0.000 0.000 0.265 119 G C 0.039 174.950 174.900 0.019 0.000 0.979 119 G CA 0.759 45.867 45.100 0.013 0.000 0.663 119 G HN 0.734 nan 8.290 nan 0.000 0.533 120 I N 1.655 122.238 120.570 0.021 0.000 2.385 120 I HA 0.623 4.794 4.170 0.000 0.000 0.294 120 I C 0.874 177.005 176.117 0.023 0.000 0.988 120 I CA 0.355 61.674 61.300 0.030 0.000 1.265 120 I CB 1.867 39.891 38.000 0.041 0.000 1.388 120 I HN 0.333 nan 8.210 nan 0.000 0.480 121 T N 2.953 117.524 114.554 0.028 0.000 2.888 121 T HA 0.977 5.327 4.350 0.000 0.000 0.288 121 T C -0.527 174.194 174.700 0.035 0.000 1.063 121 T CA -0.707 61.408 62.100 0.024 0.000 1.010 121 T CB 1.871 70.749 68.868 0.017 0.000 1.214 121 T HN 0.673 nan 8.240 nan 0.000 0.533 122 A N 0.259 123.099 122.820 0.033 0.000 2.437 122 A HA 0.928 5.248 4.320 0.000 0.000 0.288 122 A C -0.818 176.785 177.584 0.032 0.000 1.201 122 A CA -0.907 51.154 52.037 0.040 0.000 0.795 122 A CB 1.321 20.351 19.000 0.049 0.000 1.359 122 A HN 0.944 nan 8.150 nan 0.000 0.435 123 E N -1.555 118.666 120.200 0.034 0.000 2.458 123 E HA 0.440 4.790 4.350 0.000 0.000 0.278 123 E C -1.515 175.103 176.600 0.030 0.000 1.004 123 E CA -0.725 55.692 56.400 0.028 0.000 0.823 123 E CB 1.976 31.690 29.700 0.024 0.000 1.396 123 E HN 0.851 nan 8.360 nan 0.000 0.463 124 C N 0.433 119.748 119.300 0.026 0.000 2.248 124 C HA 0.433 4.893 4.460 0.000 0.000 0.320 124 C C -0.977 174.025 174.990 0.021 0.000 1.065 124 C CA -1.392 57.641 59.018 0.025 0.000 1.558 124 C CB -0.650 27.104 27.740 0.024 0.000 1.787 124 C HN 0.615 nan 8.230 nan 0.000 0.426 125 P HA 0.048 nan 4.420 nan 0.000 0.230 125 P C 0.526 177.836 177.300 0.016 0.000 1.158 125 P CA 1.355 64.467 63.100 0.019 0.000 0.769 125 P CB 0.431 32.144 31.700 0.021 0.000 0.807 126 T N -2.423 112.141 114.554 0.017 0.000 2.770 126 T HA 0.062 4.412 4.350 0.000 0.000 0.323 126 T C 0.382 175.091 174.700 0.015 0.000 1.683 126 T CA -0.441 61.668 62.100 0.014 0.000 1.024 126 T CB 0.866 69.742 68.868 0.014 0.000 1.557 126 T HN -0.128 nan 8.240 nan 0.000 0.494 127 Q N 0.355 120.162 119.800 0.012 0.000 2.217 127 Q HA -0.134 4.206 4.340 0.000 0.000 0.209 127 Q C 1.321 177.331 176.000 0.017 0.000 0.988 127 Q CA 2.695 58.505 55.803 0.011 0.000 0.878 127 Q CB -0.161 28.580 28.738 0.005 0.000 0.909 127 Q HN 0.759 nan 8.270 nan 0.000 0.424 128 T N -3.600 110.965 114.554 0.018 0.000 3.084 128 T HA 0.305 4.655 4.350 0.000 0.000 0.270 128 T C -0.103 174.609 174.700 0.021 0.000 1.008 128 T CA -0.434 61.679 62.100 0.023 0.000 0.900 128 T CB 0.583 69.465 68.868 0.023 0.000 1.084 128 T HN 0.193 nan 8.240 nan 0.000 0.538 129 E N 1.521 121.734 120.200 0.021 0.000 2.292 129 E HA 0.546 4.896 4.350 0.000 0.000 0.272 129 E C -1.195 175.421 176.600 0.026 0.000 0.881 129 E CA -1.122 55.292 56.400 0.023 0.000 0.754 129 E CB 1.732 31.447 29.700 0.026 0.000 1.201 129 E HN 0.385 nan 8.360 nan 0.000 0.425 130 I N 1.362 121.949 120.570 0.029 0.000 2.689 130 I HA 0.576 4.746 4.170 0.000 0.000 0.299 130 I C -1.083 175.060 176.117 0.044 0.000 1.059 130 I CA -1.025 60.296 61.300 0.035 0.000 1.055 130 I CB 1.357 39.379 38.000 0.037 0.000 1.243 130 I HN 0.361 nan 8.210 nan 0.000 0.425 131 V N 6.425 126.367 119.914 0.046 0.000 2.370 131 V HA 0.516 4.636 4.120 0.000 0.000 0.283 131 V C -0.718 175.409 176.094 0.056 0.000 1.023 131 V CA -0.362 61.970 62.300 0.053 0.000 0.857 131 V CB 1.393 33.244 31.823 0.046 0.000 0.985 131 V HN 0.603 nan 8.190 nan 0.000 0.443 132 L N 7.931 129.194 121.223 0.068 0.000 2.313 132 L HA 0.635 4.975 4.340 0.000 0.000 0.283 132 L C -0.038 176.877 176.870 0.075 0.000 1.013 132 L CA -0.012 54.870 54.840 0.071 0.000 0.816 132 L CB 1.728 43.835 42.059 0.080 0.000 1.236 132 L HN 0.537 nan 8.230 nan 0.000 0.419 133 K N 2.079 122.519 120.400 0.066 0.000 2.422 133 K HA 0.946 5.266 4.320 0.000 0.000 0.251 133 K C -0.418 176.219 176.600 0.062 0.000 0.933 133 K CA -1.020 55.305 56.287 0.064 0.000 0.798 133 K CB 2.747 35.275 32.500 0.046 0.000 1.238 133 K HN 0.738 nan 8.250 nan 0.000 0.428 134 G N -0.215 108.628 108.800 0.071 0.000 2.328 134 G HA2 0.331 4.291 3.960 0.000 0.000 0.299 134 G HA3 0.331 4.291 3.960 0.000 0.000 0.299 134 G C -0.241 174.717 174.900 0.097 0.000 1.435 134 G CA -0.265 44.877 45.100 0.070 0.000 0.865 134 G HN 0.465 nan 8.290 nan 0.000 0.601 135 A N -0.868 122.001 122.820 0.081 0.000 2.014 135 A HA 0.257 4.577 4.320 0.000 0.000 0.218 135 A C 0.932 178.602 177.584 0.144 0.000 1.163 135 A CA 2.007 54.104 52.037 0.101 0.000 0.652 135 A CB -0.028 19.010 19.000 0.063 0.000 0.808 135 A HN 0.532 nan 8.150 nan 0.000 0.449 136 D N -0.595 119.866 120.400 0.101 0.000 2.460 136 D HA 0.230 4.870 4.640 0.000 0.000 0.232 136 D C 0.697 177.011 176.300 0.025 0.000 1.079 136 D CA -0.272 53.764 54.000 0.059 0.000 0.864 136 D CB 0.989 41.809 40.800 0.033 0.000 1.048 136 D HN 0.221 nan 8.370 nan 0.000 0.523 137 K N 2.414 122.788 120.400 -0.043 0.000 2.280 137 K HA -0.149 4.171 4.320 0.000 0.000 0.202 137 K C 1.627 178.160 176.600 -0.113 0.000 1.047 137 K CA 0.954 57.146 56.287 -0.159 0.000 0.942 137 K CB 0.332 32.538 32.500 -0.489 0.000 0.739 137 K HN 0.434 nan 8.250 nan 0.000 0.457 138 Q N -0.001 119.753 119.800 -0.077 0.000 2.096 138 Q HA -0.091 4.249 4.340 0.000 0.000 0.197 138 Q C 1.827 177.819 176.000 -0.012 0.000 0.964 138 Q CA 1.013 56.788 55.803 -0.047 0.000 0.838 138 Q CB 0.271 28.982 28.738 -0.045 0.000 0.906 138 Q HN 0.131 nan 8.270 nan 0.000 0.444 139 V N 1.507 121.423 119.914 0.003 0.000 2.295 139 V HA -0.284 3.836 4.120 0.000 0.000 0.246 139 V C 2.391 178.507 176.094 0.037 0.000 1.049 139 V CA 1.287 63.600 62.300 0.023 0.000 1.024 139 V CB -0.556 31.285 31.823 0.029 0.000 0.648 139 V HN 0.440 nan 8.190 nan 0.000 0.447 140 I N 1.276 121.870 120.570 0.041 0.000 2.194 140 I HA -0.226 3.944 4.170 0.000 0.000 0.246 140 I C 2.638 178.796 176.117 0.067 0.000 1.093 140 I CA 2.162 63.497 61.300 0.058 0.000 1.355 140 I CB -1.966 36.074 38.000 0.067 0.000 1.046 140 I HN 0.413 nan 8.210 nan 0.000 0.413 141 G N 0.147 108.978 108.800 0.052 0.000 2.422 141 G HA2 -0.255 3.705 3.960 0.000 0.000 0.218 141 G HA3 -0.255 3.705 3.960 0.000 0.000 0.218 141 G C 1.557 176.494 174.900 0.062 0.000 1.146 141 G CA 0.344 45.490 45.100 0.076 0.000 0.769 141 G HN 0.465 nan 8.290 nan 0.000 0.547 142 Q N -0.286 119.536 119.800 0.036 0.000 2.170 142 Q HA -0.059 4.281 4.340 0.000 0.000 0.203 142 Q C 2.746 178.759 176.000 0.021 0.000 0.976 142 Q CA 1.295 57.114 55.803 0.026 0.000 0.858 142 Q CB -0.111 28.640 28.738 0.022 0.000 0.907 142 Q HN 0.465 nan 8.270 nan 0.000 0.433 143 V N 0.381 120.318 119.914 0.038 0.000 2.331 143 V HA -0.131 3.989 4.120 0.000 0.000 0.242 143 V C 2.257 178.345 176.094 -0.010 0.000 1.034 143 V CA 1.435 63.752 62.300 0.029 0.000 1.027 143 V CB -1.034 30.848 31.823 0.098 0.000 0.667 143 V HN 0.339 nan 8.190 nan 0.000 0.457 144 A N 0.585 123.418 122.820 0.023 0.000 1.892 144 A HA -0.228 4.092 4.320 0.000 0.000 0.218 144 A C 2.331 179.848 177.584 -0.112 0.000 1.188 144 A CA 2.589 54.612 52.037 -0.024 0.000 0.631 144 A CB -0.906 18.157 19.000 0.104 0.000 0.822 144 A HN 0.623 nan 8.150 nan 0.000 0.447 145 A N -1.058 121.746 122.820 -0.027 0.000 2.119 145 A HA -0.024 4.296 4.320 0.000 0.000 0.217 145 A C 1.735 179.285 177.584 -0.057 0.000 1.153 145 A CA 1.870 53.890 52.037 -0.029 0.000 0.692 145 A CB -0.458 18.570 19.000 0.047 0.000 0.799 145 A HN 0.587 nan 8.150 nan 0.000 0.458 146 D N -0.980 119.378 120.400 -0.071 0.000 2.183 146 D HA -0.027 4.614 4.640 0.000 0.000 0.205 146 D C 1.656 177.887 176.300 -0.115 0.000 0.962 146 D CA 0.575 54.515 54.000 -0.100 0.000 0.849 146 D CB -0.034 40.689 40.800 -0.128 0.000 0.978 146 D HN 0.185 nan 8.370 nan 0.000 0.488 147 L N 0.703 121.855 121.223 -0.119 0.000 2.027 147 L HA 0.047 4.387 4.340 0.000 0.000 0.206 147 L C 2.461 179.316 176.870 -0.026 0.000 1.074 147 L CA 1.293 56.092 54.840 -0.068 0.000 0.745 147 L CB -0.732 41.283 42.059 -0.073 0.000 0.898 147 L HN -0.006 nan 8.230 nan 0.000 0.433 148 R N -0.382 120.061 120.500 -0.095 0.000 2.096 148 R HA -0.231 4.109 4.340 0.000 0.000 0.240 148 R C 2.118 178.401 176.300 -0.029 0.000 1.139 148 R CA 1.662 57.699 56.100 -0.105 0.000 0.952 148 R CB -0.409 29.770 30.300 -0.202 0.000 0.854 148 R HN 0.369 nan 8.270 nan 0.000 0.436 149 A N -0.155 122.650 122.820 -0.024 0.000 2.139 149 A HA -0.218 4.102 4.320 0.000 0.000 0.221 149 A C 1.813 179.427 177.584 0.050 0.000 1.159 149 A CA 1.192 53.228 52.037 -0.002 0.000 0.662 149 A CB -0.726 18.254 19.000 -0.034 0.000 0.796 149 A HN 0.583 nan 8.150 nan 0.000 0.463 150 Y N -0.078 120.198 120.300 -0.039 0.000 2.092 150 Y HA 0.017 4.567 4.550 0.000 0.000 0.282 150 Y C 1.391 177.309 175.900 0.029 0.000 1.126 150 Y CA 1.350 59.451 58.100 0.002 0.000 1.111 150 Y CB 0.054 38.517 38.460 0.004 0.000 0.987 150 Y HN 0.195 nan 8.280 nan 0.000 0.489 151 R N 1.146 121.770 120.500 0.206 0.000 2.795 151 R HA 0.197 4.537 4.340 0.000 0.000 0.320 151 R C -0.385 175.893 176.300 -0.037 0.000 1.223 151 R CA -0.363 55.751 56.100 0.023 0.000 1.305 151 R CB 0.468 30.654 30.300 -0.190 0.000 1.318 151 R HN 0.244 nan 8.270 nan 0.000 0.636 152 R N 2.168 122.664 120.500 -0.007 0.000 2.678 152 R HA -0.014 4.326 4.340 0.000 0.000 0.264 152 R C -1.824 174.447 176.300 -0.049 0.000 0.995 152 R CA -0.354 55.727 56.100 -0.032 0.000 1.098 152 R CB 0.099 30.390 30.300 -0.014 0.000 0.949 152 R HN 0.132 nan 8.270 nan 0.000 0.422 153 P HA 0.004 nan 4.420 nan 0.000 0.272 153 P C -1.045 176.217 177.300 -0.064 0.000 1.230 153 P CA -0.170 62.893 63.100 -0.061 0.000 0.788 153 P CB 0.661 32.330 31.700 -0.052 0.000 0.949 154 E N 2.567 122.726 120.200 -0.069 0.000 2.250 154 E HA 0.377 4.728 4.350 0.000 0.000 0.265 154 E C -1.903 174.588 176.600 -0.181 0.000 1.033 154 E CA -1.863 54.478 56.400 -0.097 0.000 0.888 154 E CB 0.596 30.290 29.700 -0.010 0.000 1.151 154 E HN 0.229 nan 8.360 nan 0.000 0.412 155 P HA -0.065 nan 4.420 nan 0.000 0.222 155 P C 0.556 177.636 177.300 -0.367 0.000 1.157 155 P CA 1.039 63.871 63.100 -0.446 0.000 0.816 155 P CB -0.003 31.297 31.700 -0.667 0.000 0.813 156 Y N 0.665 120.960 120.300 -0.008 0.000 2.231 156 Y HA 0.116 4.666 4.550 0.000 0.000 0.294 156 Y C 2.155 178.051 175.900 -0.007 0.000 1.120 156 Y CA 0.845 58.941 58.100 -0.007 0.000 1.141 156 Y CB -0.771 37.685 38.460 -0.007 0.000 1.022 156 Y HN -0.212 nan 8.280 nan 0.000 0.523 157 K N -0.537 119.949 120.400 0.144 0.000 2.374 157 K HA 0.314 4.635 4.320 0.000 0.000 0.202 157 K C 1.473 178.089 176.600 0.028 0.000 1.040 157 K CA 0.566 56.897 56.287 0.073 0.000 1.085 157 K CB 0.648 33.190 32.500 0.069 0.000 0.873 157 K HN 0.443 nan 8.250 nan 0.000 0.539 158 G N 3.041 111.842 108.800 0.003 0.000 2.205 158 G HA2 -0.410 3.551 3.960 0.000 0.000 0.269 158 G HA3 -0.410 3.551 3.960 0.000 0.000 0.269 158 G C 0.312 175.200 174.900 -0.020 0.000 0.977 158 G CA 1.570 46.660 45.100 -0.017 0.000 0.652 158 G HN 0.502 nan 8.290 nan 0.000 0.539 159 K N 0.141 120.530 120.400 -0.018 0.000 2.156 159 K HA 0.557 4.877 4.320 0.000 0.000 0.242 159 K C 0.832 177.381 176.600 -0.085 0.000 1.033 159 K CA -0.030 56.232 56.287 -0.042 0.000 0.878 159 K CB 0.567 33.049 32.500 -0.029 0.000 1.057 159 K HN 1.785 nan 8.250 nan 0.000 0.505 160 G N -1.080 107.634 108.800 -0.142 0.000 2.663 160 G HA2 -0.151 3.809 3.960 0.000 0.000 0.686 160 G HA3 -0.151 3.809 3.960 0.000 0.000 0.686 160 G C -0.783 174.040 174.900 -0.129 0.000 1.288 160 G CA -0.558 44.438 45.100 -0.173 0.000 0.836 160 G HN 0.548 nan 8.290 nan 0.000 0.584 161 V N 2.258 122.093 119.914 -0.132 0.000 2.446 161 V HA 0.465 4.585 4.120 0.000 0.000 0.276 161 V C 1.181 177.208 176.094 -0.112 0.000 1.030 161 V CA 0.950 63.183 62.300 -0.112 0.000 1.033 161 V CB -0.010 31.750 31.823 -0.107 0.000 0.993 161 V HN 0.969 nan 8.190 nan 0.000 0.477 162 R N 3.416 123.855 120.500 -0.102 0.000 2.912 162 R HA 0.598 4.938 4.340 0.000 0.000 0.262 162 R C -1.101 175.128 176.300 -0.118 0.000 1.057 162 R CA -1.015 55.026 56.100 -0.098 0.000 0.981 162 R CB 0.949 31.235 30.300 -0.022 0.000 1.201 162 R HN 0.350 nan 8.270 nan 0.000 0.484 163 Y N -0.109 120.186 120.300 -0.008 0.000 2.385 163 Y HA 0.104 4.654 4.550 0.000 0.000 0.346 163 Y C 1.696 177.595 175.900 -0.001 0.000 1.270 163 Y CA 0.848 58.946 58.100 -0.003 0.000 1.472 163 Y CB 0.603 39.060 38.460 -0.005 0.000 1.354 163 Y HN 0.879 nan 8.280 nan 0.000 0.611 164 A N 0.580 123.508 122.820 0.181 0.000 2.216 164 A HA -0.105 4.215 4.320 0.000 0.000 0.214 164 A C 1.349 178.987 177.584 0.090 0.000 1.160 164 A CA 1.343 53.445 52.037 0.108 0.000 0.725 164 A CB -0.501 18.549 19.000 0.083 0.000 0.784 164 A HN 0.821 nan 8.150 nan 0.000 0.472 165 D N -0.539 119.927 120.400 0.109 0.000 2.333 165 D HA -0.023 4.618 4.640 0.000 0.000 0.208 165 D C 0.673 176.999 176.300 0.045 0.000 0.984 165 D CA 0.425 54.446 54.000 0.034 0.000 0.873 165 D CB 0.110 40.864 40.800 -0.076 0.000 0.935 165 D HN 0.733 nan 8.370 nan 0.000 0.521 166 E N 2.009 122.265 120.200 0.093 0.000 2.167 166 E HA 0.251 4.601 4.350 0.000 0.000 0.247 166 E C -0.106 176.522 176.600 0.045 0.000 0.961 166 E CA -0.347 56.100 56.400 0.079 0.000 0.797 166 E CB 0.961 30.757 29.700 0.161 0.000 1.182 166 E HN -0.267 nan 8.360 nan 0.000 0.437 167 V N 3.603 123.532 119.914 0.026 0.000 3.923 167 V HA 0.065 4.185 4.120 0.000 0.000 0.292 167 V C -0.091 176.007 176.094 0.006 0.000 1.070 167 V CA 0.190 62.499 62.300 0.014 0.000 1.103 167 V CB 1.581 33.410 31.823 0.009 0.000 1.175 167 V HN 0.513 nan 8.190 nan 0.000 0.471 168 V N 2.716 122.631 119.914 0.001 0.000 2.962 168 V HA 0.734 4.854 4.120 0.000 0.000 0.313 168 V C -0.040 176.052 176.094 -0.004 0.000 1.099 168 V CA -0.647 61.650 62.300 -0.005 0.000 0.971 168 V CB 2.023 33.844 31.823 -0.005 0.000 1.028 168 V HN 0.902 nan 8.190 nan 0.000 0.430 169 R N 1.945 122.440 120.500 -0.007 0.000 2.496 169 R HA 0.152 4.492 4.340 0.000 0.000 0.369 169 R C 0.430 176.728 176.300 -0.002 0.000 0.896 169 R CA 0.113 56.210 56.100 -0.004 0.000 1.147 169 R CB 0.026 30.322 30.300 -0.007 0.000 1.697 169 R HN 0.737 nan 8.270 nan 0.000 0.518 170 T N 1.337 115.889 114.554 -0.003 0.000 2.800 170 T HA -0.047 4.303 4.350 0.000 0.000 0.283 170 T C 1.018 175.729 174.700 0.019 0.000 0.999 170 T CA 0.951 63.054 62.100 0.004 0.000 1.176 170 T CB 0.446 69.320 68.868 0.009 0.000 0.973 170 T HN 0.242 nan 8.240 nan 0.000 0.519 171 K N 3.141 123.555 120.400 0.023 0.000 2.402 171 K HA 0.167 4.488 4.320 0.000 0.000 0.203 171 K C 0.388 177.013 176.600 0.043 0.000 1.077 171 K CA -0.134 56.169 56.287 0.028 0.000 1.051 171 K CB 0.378 32.889 32.500 0.019 0.000 0.907 171 K HN 0.587 nan 8.250 nan 0.000 0.554 172 E N 1.762 122.002 120.200 0.067 0.000 2.126 172 E HA -0.019 4.331 4.350 0.000 0.000 0.261 172 E C -1.105 175.550 176.600 0.090 0.000 1.180 172 E CA 0.211 56.677 56.400 0.110 0.000 1.055 172 E CB 0.331 30.160 29.700 0.214 0.000 1.088 172 E HN 0.334 nan 8.360 nan 0.000 0.444 173 A N 4.148 126.999 122.820 0.052 0.000 2.500 173 A HA 0.482 4.802 4.320 0.000 0.000 0.291 173 A C -0.649 176.946 177.584 0.019 0.000 1.048 173 A CA -0.743 51.312 52.037 0.030 0.000 0.791 173 A CB 0.760 19.776 19.000 0.028 0.000 1.309 173 A HN 0.493 nan 8.150 nan 0.000 0.397 174 K N 1.163 121.569 120.400 0.009 0.000 1.209 174 K HA -0.142 4.178 4.320 0.000 0.000 0.662 174 K C -0.911 175.694 176.600 0.008 0.000 2.557 174 K CA 0.646 56.936 56.287 0.005 0.000 1.862 174 K CB -0.323 32.180 32.500 0.005 0.000 2.770 174 K HN 0.483 nan 8.250 nan 0.000 0.198 175 K N 1.977 122.380 120.400 0.005 0.000 2.355 175 K HA 0.052 4.372 4.320 0.000 0.000 0.270 175 K C 0.665 177.271 176.600 0.011 0.000 1.003 175 K CA -0.013 56.279 56.287 0.007 0.000 0.957 175 K CB 0.924 33.426 32.500 0.004 0.000 0.939 175 K HN 0.551 nan 8.250 nan 0.000 0.482 176 K N 0.000 120.409 120.400 0.014 0.000 2.780 176 K HA 0.000 4.320 4.320 0.000 0.000 0.191 176 K CA 0.000 56.295 56.287 0.014 0.000 0.838 176 K CB 0.000 32.510 32.500 0.016 0.000 1.064 176 K HN 0.000 nan 8.250 nan 0.000 0.543