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 2j28_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 0.000 174.624 174.600 0.040 0.000 1.055 1 S CA 0.000 58.233 58.200 0.055 0.000 1.107 1 S CB 0.000 63.243 63.200 0.072 0.000 0.593 2 R N 0.109 120.633 120.500 0.039 0.000 2.208 2 R HA 0.476 4.816 4.340 -0.000 0.000 0.131 2 R C -0.800 175.512 176.300 0.021 0.000 0.610 2 R CA 0.493 56.608 56.100 0.025 0.000 1.080 2 R CB 0.175 30.487 30.300 0.021 0.000 1.294 2 R HN 0.523 nan 8.270 nan 0.000 0.476 3 V N -0.329 119.601 119.914 0.027 0.000 3.178 3 V HA 0.915 5.035 4.120 -0.000 0.000 0.302 3 V C -1.368 174.736 176.094 0.016 0.000 1.262 3 V CA 0.167 62.475 62.300 0.013 0.000 1.030 3 V CB 2.024 33.846 31.823 -0.000 0.000 1.074 3 V HN 0.532 nan 8.190 nan 0.000 0.438 4 A N 3.210 126.021 122.820 -0.016 0.000 4.083 4 A HA 0.799 5.119 4.320 -0.000 0.000 0.082 4 A C -0.907 176.635 177.584 -0.070 0.000 1.330 4 A CA 0.136 52.148 52.037 -0.043 0.000 1.888 4 A CB 0.369 19.380 19.000 0.020 0.000 2.110 4 A HN 1.048 nan 8.150 nan 0.000 0.940 5 K N -1.884 118.486 120.400 -0.049 0.000 2.795 5 K HA 0.515 4.835 4.320 -0.000 0.000 0.303 5 K C -0.419 176.171 176.600 -0.016 0.000 1.196 5 K CA 0.562 56.822 56.287 -0.045 0.000 1.033 5 K CB 0.891 33.340 32.500 -0.086 0.000 1.375 5 K HN 1.729 nan 8.250 nan 0.000 0.420 6 A N 4.012 126.835 122.820 0.007 0.000 1.895 6 A HA 0.337 4.657 4.320 -0.000 0.000 0.198 6 A C -2.312 175.290 177.584 0.030 0.000 1.709 6 A CA 0.148 52.202 52.037 0.029 0.000 1.194 6 A CB -0.046 18.977 19.000 0.039 0.000 1.260 6 A HN 0.420 nan 8.150 nan 0.000 0.441 7 P HA 0.472 nan 4.420 nan 0.000 0.278 7 P C -1.011 176.298 177.300 0.015 0.000 1.238 7 P CA 0.014 63.126 63.100 0.021 0.000 0.794 7 P CB 1.480 33.189 31.700 0.015 0.000 0.955 8 V N 0.310 120.235 119.914 0.017 0.000 3.266 8 V HA 0.172 4.292 4.120 -0.000 0.000 0.246 8 V C 0.121 176.216 176.094 0.001 0.000 0.914 8 V CA -1.066 61.236 62.300 0.002 0.000 1.015 8 V CB 0.112 31.934 31.823 -0.001 0.000 0.975 8 V HN 0.455 nan 8.190 nan 0.000 0.512 9 V N 1.576 121.490 119.914 -0.000 0.000 3.319 9 V HA 0.760 4.880 4.120 -0.000 0.000 0.303 9 V C 0.393 176.475 176.094 -0.021 0.000 1.094 9 V CA -0.010 62.296 62.300 0.010 0.000 1.106 9 V CB 1.684 33.512 31.823 0.008 0.000 1.099 9 V HN 0.822 nan 8.190 nan 0.000 0.476 10 V N 2.921 122.839 119.914 0.007 0.000 2.464 10 V HA 0.335 4.455 4.120 -0.000 0.000 0.255 10 V C -2.068 174.038 176.094 0.019 0.000 0.946 10 V CA -0.769 61.514 62.300 -0.029 0.000 0.988 10 V CB 0.012 31.781 31.823 -0.090 0.000 1.210 10 V HN 0.890 nan 8.190 nan 0.000 0.523 11 P HA 0.259 nan 4.420 nan 0.000 0.300 11 P C 0.464 177.767 177.300 0.004 0.000 1.294 11 P CA 0.069 63.173 63.100 0.006 0.000 0.757 11 P CB 0.463 32.158 31.700 -0.007 0.000 1.377 12 A N -0.987 121.834 122.820 0.000 0.000 2.409 12 A HA 0.396 4.716 4.320 -0.000 0.000 0.246 12 A C 1.649 179.228 177.584 -0.009 0.000 1.099 12 A CA 0.660 52.697 52.037 -0.000 0.000 0.789 12 A CB -1.542 17.456 19.000 -0.003 0.000 1.053 12 A HN 0.810 nan 8.150 nan 0.000 0.503 13 G N -1.214 107.582 108.800 -0.007 0.000 2.623 13 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.241 13 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.241 13 G C 0.535 175.425 174.900 -0.017 0.000 1.114 13 G CA 0.651 45.743 45.100 -0.013 0.000 0.682 13 G HN 1.688 nan 8.290 nan 0.000 0.524 14 V N 2.887 122.788 119.914 -0.022 0.000 2.356 14 V HA 0.204 4.324 4.120 -0.000 0.000 0.244 14 V C -0.062 176.015 176.094 -0.030 0.000 1.120 14 V CA 0.807 63.084 62.300 -0.037 0.000 1.181 14 V CB 0.204 31.994 31.823 -0.055 0.000 1.244 14 V HN 0.434 nan 8.190 nan 0.000 0.487 15 D N 3.829 124.216 120.400 -0.022 0.000 2.772 15 D HA 0.221 4.861 4.640 -0.000 0.000 0.273 15 D C 0.229 176.519 176.300 -0.016 0.000 1.233 15 D CA -0.191 53.805 54.000 -0.006 0.000 0.984 15 D CB 1.311 42.113 40.800 0.003 0.000 1.000 15 D HN 0.311 nan 8.370 nan 0.000 0.514 16 V N 1.286 121.170 119.914 -0.049 0.000 3.096 16 V HA 0.111 4.231 4.120 -0.000 0.000 0.306 16 V C 0.649 176.738 176.094 -0.009 0.000 1.088 16 V CA 0.272 62.538 62.300 -0.056 0.000 1.129 16 V CB 1.202 32.940 31.823 -0.142 0.000 1.014 16 V HN 0.335 nan 8.190 nan 0.000 0.486 17 K N 3.937 124.335 120.400 -0.003 0.000 2.546 17 K HA 0.524 4.844 4.320 -0.000 0.000 0.264 17 K C -1.634 174.972 176.600 0.010 0.000 0.937 17 K CA -0.617 55.679 56.287 0.014 0.000 0.833 17 K CB 2.392 34.899 32.500 0.013 0.000 1.378 17 K HN 0.710 nan 8.250 nan 0.000 0.432 18 I N 0.370 120.949 120.570 0.014 0.000 2.545 18 I HA 0.562 4.732 4.170 -0.000 0.000 0.292 18 I C -1.115 175.004 176.117 0.004 0.000 1.040 18 I CA -0.638 60.666 61.300 0.007 0.000 1.068 18 I CB 2.116 40.120 38.000 0.006 0.000 1.251 18 I HN 0.546 nan 8.210 nan 0.000 0.424 19 N N 4.501 123.201 118.700 -0.000 0.000 2.841 19 N HA 0.484 5.224 4.740 -0.000 0.000 0.257 19 N C 0.486 175.993 175.510 -0.006 0.000 1.396 19 N CA 0.563 53.612 53.050 -0.001 0.000 0.823 19 N CB 1.078 39.566 38.487 0.001 0.000 1.162 19 N HN 1.155 nan 8.380 nan 0.000 0.503 20 G N 1.965 110.759 108.800 -0.011 0.000 4.825 20 G HA2 -0.401 3.559 3.960 -0.000 0.000 0.224 20 G HA3 -0.401 3.559 3.960 -0.000 0.000 0.224 20 G C 0.745 175.630 174.900 -0.025 0.000 1.356 20 G CA 0.934 46.024 45.100 -0.017 0.000 0.966 20 G HN 0.535 nan 8.290 nan 0.000 0.690 21 Q N -0.642 119.148 119.800 -0.017 0.000 2.534 21 Q HA 0.407 4.747 4.340 -0.000 0.000 0.252 21 Q C 1.112 177.110 176.000 -0.003 0.000 0.850 21 Q CA 0.319 56.113 55.803 -0.016 0.000 0.974 21 Q CB 1.148 29.881 28.738 -0.007 0.000 1.205 21 Q HN 0.435 nan 8.270 nan 0.000 0.593 22 V N 3.518 123.432 119.914 0.000 0.000 2.901 22 V HA -0.022 4.098 4.120 -0.000 0.000 0.307 22 V C 0.221 176.318 176.094 0.005 0.000 1.084 22 V CA 0.750 63.053 62.300 0.005 0.000 1.184 22 V CB 0.232 32.057 31.823 0.004 0.000 0.941 22 V HN 0.271 nan 8.190 nan 0.000 0.493 23 I N 0.926 121.502 120.570 0.009 0.000 2.529 23 I HA 0.546 4.716 4.170 -0.000 0.000 0.284 23 I C -0.435 175.684 176.117 0.004 0.000 1.088 23 I CA -0.401 60.902 61.300 0.006 0.000 1.062 23 I CB 1.891 39.897 38.000 0.010 0.000 1.218 23 I HN 0.439 nan 8.210 nan 0.000 0.442 24 T N 6.678 121.233 114.554 0.001 0.000 2.771 24 T HA 0.643 4.993 4.350 -0.000 0.000 0.281 24 T C -0.291 174.406 174.700 -0.006 0.000 0.982 24 T CA -0.364 61.736 62.100 0.001 0.000 0.978 24 T CB 2.050 70.919 68.868 0.003 0.000 0.930 24 T HN 0.575 nan 8.240 nan 0.000 0.447 25 I N 2.133 122.699 120.570 -0.007 0.000 2.910 25 I HA 0.629 4.799 4.170 -0.000 0.000 0.310 25 I C -0.618 175.492 176.117 -0.012 0.000 1.043 25 I CA -0.948 60.342 61.300 -0.016 0.000 1.053 25 I CB 1.678 39.664 38.000 -0.023 0.000 1.242 25 I HN 0.518 nan 8.210 nan 0.000 0.452 26 K N 2.453 122.843 120.400 -0.016 0.000 2.439 26 K HA 0.878 5.198 4.320 -0.000 0.000 0.260 26 K C -0.983 175.606 176.600 -0.018 0.000 1.032 26 K CA -0.911 55.369 56.287 -0.012 0.000 0.882 26 K CB 2.233 34.729 32.500 -0.007 0.000 1.420 26 K HN 0.856 nan 8.250 nan 0.000 0.455 27 G N 0.112 108.902 108.800 -0.016 0.000 2.359 27 G HA2 -0.023 3.937 3.960 -0.000 0.000 0.293 27 G HA3 -0.023 3.937 3.960 -0.000 0.000 0.293 27 G C -0.392 174.496 174.900 -0.019 0.000 1.300 27 G CA -0.849 44.239 45.100 -0.020 0.000 0.888 27 G HN 0.443 nan 8.290 nan 0.000 0.541 28 K N -0.428 119.958 120.400 -0.023 0.000 2.189 28 K HA -0.202 4.117 4.320 -0.000 0.000 0.207 28 K C 1.921 178.509 176.600 -0.021 0.000 1.046 28 K CA 2.058 58.332 56.287 -0.022 0.000 0.928 28 K CB -0.088 32.396 32.500 -0.028 0.000 0.720 28 K HN 0.438 nan 8.250 nan 0.000 0.458 29 N N -0.941 117.744 118.700 -0.026 0.000 2.220 29 N HA 0.002 4.742 4.740 -0.000 0.000 0.193 29 N C 0.716 176.221 175.510 -0.007 0.000 1.052 29 N CA 0.804 53.842 53.050 -0.019 0.000 0.898 29 N CB 0.417 38.886 38.487 -0.030 0.000 1.080 29 N HN 0.174 nan 8.380 nan 0.000 0.467 30 G N -0.739 108.058 108.800 -0.005 0.000 2.731 30 G HA2 0.392 4.352 3.960 -0.000 0.000 0.309 30 G HA3 0.392 4.352 3.960 -0.000 0.000 0.309 30 G C -1.746 173.154 174.900 0.002 0.000 1.273 30 G CA -0.431 44.670 45.100 0.002 0.000 0.798 30 G HN 0.129 nan 8.290 nan 0.000 0.509 31 E N 0.578 120.781 120.200 0.005 0.000 2.073 31 E HA 0.578 4.928 4.350 -0.000 0.000 0.269 31 E C -0.557 176.048 176.600 0.009 0.000 0.917 31 E CA -0.107 56.296 56.400 0.005 0.000 0.757 31 E CB 1.221 30.923 29.700 0.004 0.000 1.111 31 E HN 0.353 nan 8.360 nan 0.000 0.410 32 L N 2.550 123.779 121.223 0.009 0.000 2.362 32 L HA 0.634 4.974 4.340 -0.000 0.000 0.275 32 L C -0.065 176.811 176.870 0.011 0.000 0.998 32 L CA -0.809 54.039 54.840 0.014 0.000 0.820 32 L CB 1.974 44.046 42.059 0.021 0.000 1.270 32 L HN 0.389 nan 8.230 nan 0.000 0.415 33 T N 0.478 115.039 114.554 0.012 0.000 2.910 33 T HA 0.707 5.057 4.350 -0.000 0.000 0.287 33 T C -0.423 174.286 174.700 0.015 0.000 1.050 33 T CA -0.922 61.185 62.100 0.011 0.000 1.011 33 T CB 2.414 71.287 68.868 0.010 0.000 1.195 33 T HN 0.617 nan 8.240 nan 0.000 0.540 34 R N 0.937 121.447 120.500 0.016 0.000 2.980 34 R HA 0.172 4.512 4.340 -0.000 0.000 0.211 34 R C -0.787 175.527 176.300 0.024 0.000 1.542 34 R CA -0.142 55.970 56.100 0.020 0.000 0.924 34 R CB 0.191 30.504 30.300 0.022 0.000 1.492 34 R HN 0.852 nan 8.270 nan 0.000 0.436 35 T N 4.033 118.599 114.554 0.021 0.000 2.793 35 T HA 0.188 4.538 4.350 -0.000 0.000 0.289 35 T C 0.713 175.434 174.700 0.035 0.000 0.956 35 T CA -0.038 62.075 62.100 0.023 0.000 1.177 35 T CB -0.065 68.813 68.868 0.016 0.000 0.897 35 T HN 0.324 nan 8.240 nan 0.000 0.533 36 L N 4.918 126.172 121.223 0.052 0.000 2.506 36 L HA 0.347 4.687 4.340 -0.000 0.000 0.199 36 L C 1.438 178.355 176.870 0.078 0.000 1.178 36 L CA -0.394 54.498 54.840 0.086 0.000 0.868 36 L CB -0.173 41.984 42.059 0.163 0.000 1.451 36 L HN 0.636 nan 8.230 nan 0.000 0.526 37 N N -0.319 118.451 118.700 0.118 0.000 2.229 37 N HA -0.010 4.730 4.740 -0.000 0.000 0.242 37 N C 0.399 175.947 175.510 0.064 0.000 1.327 37 N CA -0.137 52.968 53.050 0.092 0.000 0.896 37 N CB 0.081 38.644 38.487 0.126 0.000 1.129 37 N HN 0.475 nan 8.380 nan 0.000 0.490 38 D N -0.312 120.113 120.400 0.041 0.000 2.110 38 D HA -0.057 4.583 4.640 -0.000 0.000 0.202 38 D C 1.751 178.047 176.300 -0.008 0.000 0.975 38 D CA 1.263 55.269 54.000 0.010 0.000 0.839 38 D CB -0.662 40.137 40.800 -0.002 0.000 0.996 38 D HN 0.537 nan 8.370 nan 0.000 0.464 39 A N 1.569 124.393 122.820 0.008 0.000 1.986 39 A HA -0.096 4.224 4.320 -0.000 0.000 0.220 39 A C 1.343 178.869 177.584 -0.096 0.000 1.171 39 A CA 0.470 52.499 52.037 -0.013 0.000 0.640 39 A CB -0.784 18.242 19.000 0.043 0.000 0.811 39 A HN 0.122 nan 8.150 nan 0.000 0.451 40 V N 0.652 120.499 119.914 -0.112 0.000 2.839 40 V HA -0.131 3.989 4.120 -0.000 0.000 0.296 40 V C 0.158 176.004 176.094 -0.413 0.000 1.239 40 V CA 1.403 63.426 62.300 -0.463 0.000 1.349 40 V CB -0.486 31.261 31.823 -0.126 0.000 0.852 40 V HN 0.626 nan 8.190 nan 0.000 0.504 41 E N 2.747 122.588 120.200 -0.599 0.000 3.074 41 E HA 0.387 4.737 4.350 -0.000 0.000 0.287 41 E C -0.827 175.606 176.600 -0.279 0.000 1.194 41 E CA -0.250 55.964 56.400 -0.310 0.000 0.836 41 E CB 1.874 31.450 29.700 -0.207 0.000 1.468 41 E HN 0.502 nan 8.360 nan 0.000 0.383 42 V N 1.777 121.569 119.914 -0.203 0.000 2.617 42 V HA 0.508 4.628 4.120 -0.000 0.000 0.298 42 V C -0.248 175.829 176.094 -0.028 0.000 1.048 42 V CA 0.082 62.329 62.300 -0.089 0.000 0.964 42 V CB 1.420 33.228 31.823 -0.026 0.000 1.004 42 V HN 0.406 nan 8.190 nan 0.000 0.466 43 K N 2.517 122.927 120.400 0.018 0.000 1.790 43 K HA 0.508 4.828 4.320 -0.000 0.000 0.263 43 K C -1.479 175.208 176.600 0.144 0.000 0.838 43 K CA -0.625 55.694 56.287 0.055 0.000 0.662 43 K CB 1.539 34.060 32.500 0.035 0.000 2.216 43 K HN 0.905 nan 8.250 nan 0.000 0.769 44 H N -0.493 118.577 119.070 -0.000 0.000 3.174 44 H HA 0.271 4.827 4.556 -0.000 0.000 0.307 44 H C -0.675 174.655 175.328 0.003 0.000 1.116 44 H CA 0.140 56.191 56.048 0.004 0.000 1.489 44 H CB 1.266 31.030 29.762 0.003 0.000 2.104 44 H HN 0.660 nan 8.280 nan 0.000 0.414 45 A N 3.027 125.743 122.820 -0.174 0.000 2.618 45 A HA -0.047 4.273 4.320 -0.000 0.000 0.199 45 A C 1.367 178.632 177.584 -0.531 0.000 1.666 45 A CA 1.364 53.264 52.037 -0.228 0.000 0.621 45 A CB -0.292 18.652 19.000 -0.094 0.000 1.172 45 A HN 0.788 nan 8.150 nan 0.000 0.489 46 D N -3.307 116.859 120.400 -0.390 0.000 2.482 46 D HA 0.046 4.686 4.640 -0.000 0.000 0.251 46 D C 0.672 176.917 176.300 -0.091 0.000 1.073 46 D CA 0.531 54.316 54.000 -0.357 0.000 0.892 46 D CB 0.351 41.074 40.800 -0.129 0.000 1.202 46 D HN 0.441 nan 8.370 nan 0.000 0.496 47 N N -0.568 118.197 118.700 0.109 0.000 2.631 47 N HA -0.032 4.708 4.740 -0.000 0.000 0.255 47 N C 0.607 176.277 175.510 0.266 0.000 1.037 47 N CA 0.121 53.341 53.050 0.283 0.000 0.919 47 N CB 0.258 38.813 38.487 0.113 0.000 1.708 47 N HN -0.025 nan 8.380 nan 0.000 0.530 48 T N 2.383 117.042 114.554 0.175 0.000 2.884 48 T HA 0.537 4.887 4.350 -0.000 0.000 0.298 48 T C 0.008 174.823 174.700 0.191 0.000 0.998 48 T CA -0.221 61.959 62.100 0.134 0.000 1.124 48 T CB 0.178 69.095 68.868 0.082 0.000 0.931 48 T HN -0.026 nan 8.240 nan 0.000 0.531 49 L N 3.559 124.849 121.223 0.112 0.000 2.331 49 L HA 0.748 5.088 4.340 -0.000 0.000 0.268 49 L C 0.233 177.152 176.870 0.082 0.000 1.015 49 L CA -0.893 54.005 54.840 0.097 0.000 0.807 49 L CB 2.246 44.312 42.059 0.010 0.000 1.293 49 L HN 0.642 nan 8.230 nan 0.000 0.451 50 T N 0.278 114.881 114.554 0.082 0.000 3.435 50 T HA 0.265 4.615 4.350 -0.000 0.000 0.344 50 T C -0.839 173.922 174.700 0.102 0.000 1.211 50 T CA -0.541 61.616 62.100 0.095 0.000 1.104 50 T CB 1.011 69.931 68.868 0.087 0.000 1.196 50 T HN 0.305 nan 8.240 nan 0.000 0.471 51 F N 2.157 122.104 119.950 -0.006 0.000 2.532 51 F HA 0.549 5.076 4.527 -0.000 0.000 0.323 51 F C 0.801 176.611 175.800 0.018 0.000 1.234 51 F CA 0.483 58.475 58.000 -0.013 0.000 1.323 51 F CB 0.552 39.517 39.000 -0.059 0.000 1.183 51 F HN 0.609 nan 8.300 nan 0.000 0.589 52 G N 3.730 111.860 108.800 -1.117 0.000 3.003 52 G HA2 0.477 4.437 3.960 -0.000 0.000 0.293 52 G HA3 0.477 4.437 3.960 -0.000 0.000 0.293 52 G C -3.274 171.296 174.900 -0.550 0.000 1.553 52 G CA -1.350 43.415 45.100 -0.558 0.000 1.078 52 G HN 0.362 nan 8.290 nan 0.000 0.550 53 P HA 0.279 nan 4.420 nan 0.000 0.287 53 P C 0.946 178.365 177.300 0.198 0.000 1.307 53 P CA -0.564 62.745 63.100 0.348 0.000 0.777 53 P CB 1.769 33.888 31.700 0.698 0.000 0.883 54 R N 2.033 122.598 120.500 0.107 0.000 2.174 54 R HA -0.154 4.186 4.340 -0.000 0.000 0.253 54 R C 0.461 176.843 176.300 0.137 0.000 1.165 54 R CA 1.951 58.093 56.100 0.070 0.000 0.984 54 R CB -0.118 30.188 30.300 0.011 0.000 0.873 54 R HN 0.602 nan 8.270 nan 0.000 0.456 55 D N -5.081 115.458 120.400 0.233 0.000 2.808 55 D HA 0.141 4.781 4.640 -0.000 0.000 0.294 55 D C -0.816 175.678 176.300 0.325 0.000 1.278 55 D CA 0.009 54.175 54.000 0.275 0.000 0.756 55 D CB 0.104 41.128 40.800 0.374 0.000 1.271 55 D HN -0.038 nan 8.370 nan 0.000 0.425 56 G N 0.943 109.821 108.800 0.131 0.000 3.284 56 G HA2 0.246 4.206 3.960 -0.000 0.000 0.251 56 G HA3 0.246 4.206 3.960 -0.000 0.000 0.251 56 G C -0.707 174.207 174.900 0.023 0.000 0.913 56 G CA 0.332 45.425 45.100 -0.012 0.000 1.947 56 G HN 0.190 nan 8.290 nan 0.000 0.635 57 Y N 0.052 120.403 120.300 0.085 0.000 2.320 57 Y HA 0.439 4.989 4.550 -0.000 0.000 0.324 57 Y C 1.525 177.496 175.900 0.118 0.000 1.190 57 Y CA -0.067 58.081 58.100 0.080 0.000 1.215 57 Y CB 1.682 40.191 38.460 0.082 0.000 1.221 57 Y HN 0.300 nan 8.280 nan 0.000 0.486 58 A N 1.638 124.578 122.820 0.201 0.000 1.862 58 A HA -0.253 4.067 4.320 -0.000 0.000 0.217 58 A C 1.597 179.299 177.584 0.196 0.000 1.251 58 A CA 2.257 54.395 52.037 0.168 0.000 0.673 58 A CB -0.812 18.256 19.000 0.113 0.000 0.843 58 A HN 0.848 nan 8.150 nan 0.000 0.458 59 D N -0.364 120.136 120.400 0.167 0.000 2.387 59 D HA 0.091 4.731 4.640 -0.000 0.000 0.257 59 D C 1.293 177.682 176.300 0.149 0.000 1.198 59 D CA 0.905 54.981 54.000 0.127 0.000 0.945 59 D CB -0.271 40.585 40.800 0.093 0.000 0.907 59 D HN 0.510 nan 8.370 nan 0.000 0.518 60 G N -1.109 107.831 108.800 0.234 0.000 2.739 60 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.200 60 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.200 60 G C 1.332 176.439 174.900 0.346 0.000 1.069 60 G CA -0.306 44.959 45.100 0.275 0.000 0.768 60 G HN 0.298 nan 8.290 nan 0.000 0.565 61 W N 1.573 122.934 121.300 0.101 0.000 2.444 61 W HA 0.081 4.741 4.660 -0.000 0.000 0.308 61 W C 2.480 178.991 176.519 -0.013 0.000 1.183 61 W CA 1.155 58.539 57.345 0.065 0.000 1.340 61 W CB 0.207 29.699 29.460 0.054 0.000 1.138 61 W HN 0.253 nan 8.180 nan 0.000 0.510 62 A N 0.164 122.967 122.820 -0.028 0.000 2.019 62 A HA -0.262 4.058 4.320 -0.000 0.000 0.219 62 A C 1.619 179.047 177.584 -0.260 0.000 1.164 62 A CA 1.683 53.614 52.037 -0.177 0.000 0.644 62 A CB -0.841 18.130 19.000 -0.049 0.000 0.805 62 A HN 0.392 nan 8.150 nan 0.000 0.449 63 Q N -0.488 119.195 119.800 -0.194 0.000 2.439 63 Q HA 0.031 4.371 4.340 -0.000 0.000 0.211 63 Q C 1.955 177.543 176.000 -0.687 0.000 0.978 63 Q CA 1.228 56.882 55.803 -0.249 0.000 0.897 63 Q CB -0.522 28.191 28.738 -0.041 0.000 0.956 63 Q HN 0.677 nan 8.270 nan 0.000 0.483 64 A N -0.920 121.368 122.820 -0.887 0.000 1.855 64 A HA 0.096 4.416 4.320 -0.000 0.000 0.213 64 A C 2.188 179.252 177.584 -0.868 0.000 1.195 64 A CA 1.159 52.327 52.037 -1.449 0.000 0.610 64 A CB -1.138 17.233 19.000 -1.048 0.000 0.837 64 A HN 0.448 nan 8.150 nan 0.000 0.444 65 G N -0.471 107.972 108.800 -0.596 0.000 2.553 65 G HA2 -0.268 3.691 3.960 -0.000 0.000 0.218 65 G HA3 -0.268 3.691 3.960 -0.000 0.000 0.218 65 G C 1.540 176.262 174.900 -0.296 0.000 1.195 65 G CA 1.800 46.674 45.100 -0.377 0.000 0.779 65 G HN 0.406 nan 8.290 nan 0.000 0.577 66 T N 1.238 115.629 114.554 -0.272 0.000 2.897 66 T HA 0.089 4.439 4.350 -0.000 0.000 0.271 66 T C 2.538 177.124 174.700 -0.189 0.000 1.084 66 T CA 1.469 63.456 62.100 -0.189 0.000 1.123 66 T CB -0.178 68.600 68.868 -0.150 0.000 0.865 66 T HN 0.444 nan 8.240 nan 0.000 0.496 67 A N 1.586 124.222 122.820 -0.307 0.000 1.871 67 A HA 0.131 4.451 4.320 -0.000 0.000 0.211 67 A C 2.220 179.734 177.584 -0.117 0.000 1.207 67 A CA 0.404 52.312 52.037 -0.215 0.000 0.620 67 A CB -0.332 18.447 19.000 -0.368 0.000 0.860 67 A HN 0.329 nan 8.150 nan 0.000 0.450 68 R N -0.001 120.392 120.500 -0.178 0.000 2.316 68 R HA -0.084 4.256 4.340 -0.000 0.000 0.232 68 R C 1.947 178.215 176.300 -0.054 0.000 1.137 68 R CA 0.963 57.022 56.100 -0.068 0.000 1.012 68 R CB -0.307 29.937 30.300 -0.093 0.000 0.859 68 R HN 0.537 nan 8.270 nan 0.000 0.474 69 A N 0.244 123.019 122.820 -0.076 0.000 1.901 69 A HA 0.018 4.338 4.320 -0.000 0.000 0.210 69 A C 1.820 179.391 177.584 -0.022 0.000 1.208 69 A CA 0.194 52.202 52.037 -0.048 0.000 0.644 69 A CB -0.128 18.833 19.000 -0.064 0.000 0.863 69 A HN 0.062 nan 8.150 nan 0.000 0.454 70 L N 0.652 121.859 121.223 -0.028 0.000 1.990 70 L HA -0.222 4.118 4.340 -0.000 0.000 0.213 70 L C 2.606 179.484 176.870 0.013 0.000 1.072 70 L CA 2.033 56.870 54.840 -0.005 0.000 0.755 70 L CB -1.006 41.048 42.059 -0.009 0.000 0.889 70 L HN 0.502 nan 8.230 nan 0.000 0.432 71 L N -1.465 119.766 121.223 0.014 0.000 2.012 71 L HA -0.248 4.092 4.340 -0.000 0.000 0.210 71 L C 2.312 179.186 176.870 0.008 0.000 1.073 71 L CA 2.113 56.962 54.840 0.015 0.000 0.748 71 L CB -1.276 40.796 42.059 0.021 0.000 0.891 71 L HN 0.471 nan 8.230 nan 0.000 0.431 72 N N 0.476 119.179 118.700 0.005 0.000 2.094 72 N HA -0.217 4.523 4.740 -0.000 0.000 0.191 72 N C 1.858 177.379 175.510 0.018 0.000 1.023 72 N CA 1.803 54.854 53.050 0.002 0.000 0.857 72 N CB 0.031 38.518 38.487 0.000 0.000 1.013 72 N HN 0.329 nan 8.380 nan 0.000 0.426 73 S N 0.663 116.390 115.700 0.046 0.000 2.399 73 S HA -0.075 4.395 4.470 -0.000 0.000 0.231 73 S C 1.961 176.624 174.600 0.104 0.000 1.022 73 S CA 1.083 59.349 58.200 0.110 0.000 0.983 73 S CB -0.155 63.123 63.200 0.130 0.000 0.803 73 S HN 0.395 nan 8.310 nan 0.000 0.480 74 M N 0.700 120.335 119.600 0.058 0.000 2.159 74 M HA -0.084 4.396 4.480 -0.000 0.000 0.263 74 M C 2.047 178.347 176.300 -0.001 0.000 1.063 74 M CA 1.175 56.498 55.300 0.039 0.000 1.110 74 M CB -0.678 31.934 32.600 0.021 0.000 1.374 74 M HN 0.160 nan 8.290 nan 0.000 0.411 75 V N 0.592 120.495 119.914 -0.018 0.000 2.323 75 V HA -0.189 3.931 4.120 -0.000 0.000 0.244 75 V C 2.166 178.212 176.094 -0.079 0.000 1.041 75 V CA 1.534 63.806 62.300 -0.047 0.000 1.025 75 V CB -0.531 31.264 31.823 -0.048 0.000 0.656 75 V HN 0.436 nan 8.190 nan 0.000 0.451 76 I N 1.004 121.526 120.570 -0.080 0.000 2.567 76 I HA -0.111 4.059 4.170 -0.000 0.000 0.257 76 I C 2.384 178.280 176.117 -0.368 0.000 1.184 76 I CA 1.438 62.641 61.300 -0.161 0.000 1.451 76 I CB -0.746 37.201 38.000 -0.088 0.000 1.089 76 I HN 0.394 nan 8.210 nan 0.000 0.441 77 G N 0.241 108.868 108.800 -0.288 0.000 2.408 77 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.213 77 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.213 77 G C 1.688 176.452 174.900 -0.227 0.000 1.177 77 G CA 0.506 45.365 45.100 -0.402 0.000 0.802 77 G HN 0.223 nan 8.290 nan 0.000 0.533 78 V N 0.608 120.454 119.914 -0.114 0.000 2.469 78 V HA -0.127 3.993 4.120 -0.000 0.000 0.251 78 V C 2.856 178.895 176.094 -0.091 0.000 1.064 78 V CA 2.863 65.117 62.300 -0.076 0.000 1.066 78 V CB -0.132 31.662 31.823 -0.047 0.000 0.667 78 V HN 0.452 nan 8.190 nan 0.000 0.461 79 T N -1.619 112.864 114.554 -0.118 0.000 2.976 79 T HA -0.063 4.287 4.350 -0.000 0.000 0.257 79 T C 1.813 176.440 174.700 -0.122 0.000 1.051 79 T CA 1.332 63.370 62.100 -0.103 0.000 1.141 79 T CB -0.085 68.729 68.868 -0.091 0.000 0.881 79 T HN 0.720 nan 8.240 nan 0.000 0.461 80 E N 0.375 120.460 120.200 -0.191 0.000 2.099 80 E HA 0.214 4.564 4.350 -0.000 0.000 0.191 80 E C 0.698 177.193 176.600 -0.175 0.000 0.962 80 E CA 0.893 57.176 56.400 -0.195 0.000 0.826 80 E CB 0.111 29.645 29.700 -0.278 0.000 0.788 80 E HN 0.538 nan 8.360 nan 0.000 0.461 81 G N 1.497 110.158 108.800 -0.232 0.000 3.391 81 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.683 81 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.683 81 G C -0.725 174.116 174.900 -0.098 0.000 1.071 81 G CA -0.204 44.824 45.100 -0.120 0.000 0.904 81 G HN 0.109 nan 8.290 nan 0.000 0.452 82 F N 1.293 121.240 119.950 -0.005 0.000 2.443 82 F HA 0.713 5.240 4.527 0.000 0.000 0.353 82 F C 1.164 176.963 175.800 -0.002 0.000 1.101 82 F CA 0.437 58.434 58.000 -0.006 0.000 1.226 82 F CB 1.984 40.980 39.000 -0.007 0.000 1.140 82 F HN 0.528 nan 8.300 nan 0.000 0.557 83 T N 4.308 119.045 114.554 0.304 0.000 2.906 83 T HA 0.585 4.935 4.350 -0.000 0.000 0.295 83 T C -1.433 173.324 174.700 0.095 0.000 1.075 83 T CA -0.665 61.523 62.100 0.147 0.000 1.005 83 T CB 1.300 70.228 68.868 0.101 0.000 1.136 83 T HN 0.531 nan 8.240 nan 0.000 0.498 84 K N 2.530 122.962 120.400 0.054 0.000 2.592 84 K HA 0.375 4.695 4.320 -0.000 0.000 0.259 84 K C -1.946 174.683 176.600 0.049 0.000 0.937 84 K CA -0.597 55.702 56.287 0.020 0.000 0.874 84 K CB 1.548 34.027 32.500 -0.034 0.000 1.339 84 K HN 0.764 nan 8.250 nan 0.000 0.425 85 K N 2.212 122.648 120.400 0.060 0.000 2.469 85 K HA 0.696 5.016 4.320 -0.000 0.000 0.254 85 K C -0.782 175.887 176.600 0.115 0.000 0.939 85 K CA -0.859 55.475 56.287 0.078 0.000 0.812 85 K CB 1.099 33.633 32.500 0.056 0.000 1.301 85 K HN 0.272 nan 8.250 nan 0.000 0.433 86 L N -0.332 120.959 121.223 0.113 0.000 2.301 86 L HA 0.639 4.979 4.340 -0.000 0.000 0.264 86 L C -0.373 176.530 176.870 0.056 0.000 1.016 86 L CA -0.853 54.054 54.840 0.110 0.000 0.821 86 L CB 1.511 43.624 42.059 0.090 0.000 1.346 86 L HN 0.781 nan 8.230 nan 0.000 0.429 87 Q N 0.644 120.466 119.800 0.037 0.000 2.394 87 Q HA 0.713 5.053 4.340 -0.000 0.000 0.273 87 Q C -1.914 174.094 176.000 0.013 0.000 1.089 87 Q CA -0.790 55.026 55.803 0.023 0.000 0.812 87 Q CB 2.173 30.921 28.738 0.018 0.000 1.353 87 Q HN 0.568 nan 8.270 nan 0.000 0.438 88 L N 3.148 124.385 121.223 0.023 0.000 2.307 88 L HA 0.572 4.912 4.340 -0.000 0.000 0.284 88 L C -0.803 176.059 176.870 -0.013 0.000 1.023 88 L CA -0.556 54.313 54.840 0.049 0.000 0.810 88 L CB 1.808 43.934 42.059 0.113 0.000 1.231 88 L HN 0.501 nan 8.230 nan 0.000 0.423 89 V N -0.022 119.826 119.914 -0.110 0.000 2.709 89 V HA 1.094 5.214 4.120 -0.000 0.000 0.308 89 V C -0.062 175.646 176.094 -0.643 0.000 1.062 89 V CA -0.426 61.727 62.300 -0.245 0.000 0.901 89 V CB 1.275 32.998 31.823 -0.167 0.000 1.003 89 V HN 1.021 nan 8.190 nan 0.000 0.425 90 G N 1.552 109.980 108.800 -0.621 0.000 2.521 90 G HA2 0.341 4.300 3.960 -0.000 0.000 0.589 90 G HA3 0.341 4.300 3.960 -0.000 0.000 0.589 90 G C -0.949 173.680 174.900 -0.450 0.000 1.501 90 G CA -0.210 44.372 45.100 -0.864 0.000 0.887 90 G HN 1.797 nan 8.290 nan 0.000 0.654 91 V N 2.955 122.773 119.914 -0.159 0.000 2.788 91 V HA 0.430 4.550 4.120 -0.000 0.000 0.307 91 V C 1.864 178.075 176.094 0.196 0.000 1.069 91 V CA 2.896 65.207 62.300 0.018 0.000 1.173 91 V CB 1.024 32.856 31.823 0.015 0.000 0.925 91 V HN 2.999 nan 8.190 nan 0.000 0.492 92 G N 4.588 113.475 108.800 0.146 0.000 2.458 92 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.237 92 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.237 92 G C 0.032 175.026 174.900 0.156 0.000 1.113 92 G CA 0.429 45.608 45.100 0.132 0.000 0.655 92 G HN 0.952 nan 8.290 nan 0.000 0.513 93 Y N 2.527 122.791 120.300 -0.060 0.000 2.810 93 Y HA 0.498 5.048 4.550 -0.000 0.000 0.332 93 Y C 1.449 177.320 175.900 -0.048 0.000 1.243 93 Y CA 0.236 58.296 58.100 -0.066 0.000 1.537 93 Y CB 0.332 38.751 38.460 -0.067 0.000 1.265 93 Y HN 0.294 nan 8.280 nan 0.000 0.572 94 R N 1.109 121.646 120.500 0.061 0.000 2.947 94 R HA 0.924 5.264 4.340 -0.000 0.000 0.253 94 R C -1.133 175.174 176.300 0.012 0.000 1.208 94 R CA -1.341 54.778 56.100 0.031 0.000 1.012 94 R CB 1.634 31.937 30.300 0.005 0.000 1.267 94 R HN 0.598 nan 8.270 nan 0.000 0.473 95 A N -0.265 122.558 122.820 0.006 0.000 2.572 95 A HA 0.892 5.212 4.320 -0.000 0.000 0.295 95 A C -1.666 175.915 177.584 -0.004 0.000 1.072 95 A CA 0.000 52.037 52.037 -0.001 0.000 0.691 95 A CB 2.077 21.081 19.000 0.007 0.000 1.291 95 A HN 0.850 nan 8.150 nan 0.000 0.404 96 A N -0.025 122.790 122.820 -0.008 0.000 2.590 96 A HA 0.674 4.994 4.320 -0.000 0.000 0.294 96 A C -1.601 175.979 177.584 -0.007 0.000 1.046 96 A CA -0.229 51.805 52.037 -0.006 0.000 0.684 96 A CB 0.672 19.668 19.000 -0.007 0.000 1.279 96 A HN 1.869 nan 8.150 nan 0.000 0.415 97 V N 0.685 120.597 119.914 -0.003 0.000 3.049 97 V HA 0.755 4.875 4.120 -0.000 0.000 0.309 97 V C -0.158 175.934 176.094 -0.003 0.000 1.148 97 V CA -0.630 61.669 62.300 -0.003 0.000 0.990 97 V CB 2.359 34.183 31.823 0.001 0.000 1.039 97 V HN 0.972 nan 8.190 nan 0.000 0.430 98 K N 1.495 121.893 120.400 -0.004 0.000 3.262 98 K HA 0.520 4.840 4.320 -0.000 0.000 0.166 98 K C 0.521 177.118 176.600 -0.005 0.000 1.091 98 K CA 0.614 56.899 56.287 -0.004 0.000 0.798 98 K CB 0.457 32.955 32.500 -0.004 0.000 0.953 98 K HN 1.260 nan 8.250 nan 0.000 0.588 99 G N 1.943 110.741 108.800 -0.004 0.000 3.594 99 G HA2 -0.431 3.529 3.960 -0.000 0.000 0.285 99 G HA3 -0.431 3.529 3.960 -0.000 0.000 0.285 99 G C 0.484 175.378 174.900 -0.009 0.000 1.551 99 G CA 0.484 45.581 45.100 -0.005 0.000 1.061 99 G HN 0.527 nan 8.290 nan 0.000 0.624 100 N N 0.595 119.286 118.700 -0.016 0.000 2.418 100 N HA 0.270 5.010 4.740 -0.000 0.000 0.199 100 N C 1.042 176.532 175.510 -0.033 0.000 1.044 100 N CA 0.766 53.800 53.050 -0.028 0.000 0.943 100 N CB -0.147 38.318 38.487 -0.037 0.000 1.154 100 N HN 0.989 nan 8.380 nan 0.000 0.467 101 V N 1.952 121.848 119.914 -0.030 0.000 2.620 101 V HA -0.035 4.085 4.120 -0.000 0.000 0.250 101 V C 0.424 176.508 176.094 -0.017 0.000 0.990 101 V CA 0.359 62.644 62.300 -0.025 0.000 1.196 101 V CB -1.280 30.535 31.823 -0.013 0.000 1.075 101 V HN 0.307 nan 8.190 nan 0.000 0.473 102 I N 4.730 125.290 120.570 -0.017 0.000 2.270 102 I HA 0.157 4.327 4.170 -0.000 0.000 0.300 102 I C 1.049 177.149 176.117 -0.028 0.000 1.186 102 I CA -0.012 61.280 61.300 -0.015 0.000 1.431 102 I CB -0.380 37.616 38.000 -0.005 0.000 1.485 102 I HN 0.826 nan 8.210 nan 0.000 0.650 103 N N 6.716 125.404 118.700 -0.019 0.000 2.292 103 N HA -0.062 4.678 4.740 -0.000 0.000 0.258 103 N C -1.255 174.233 175.510 -0.037 0.000 1.261 103 N CA 0.578 53.617 53.050 -0.019 0.000 0.845 103 N CB 0.641 39.123 38.487 -0.008 0.000 1.064 103 N HN 0.500 nan 8.380 nan 0.000 0.471 104 L N 2.707 123.903 121.223 -0.045 0.000 2.376 104 L HA 0.236 4.576 4.340 -0.000 0.000 0.275 104 L C -0.405 176.436 176.870 -0.048 0.000 0.987 104 L CA -0.405 54.394 54.840 -0.068 0.000 0.828 104 L CB 1.553 43.530 42.059 -0.137 0.000 1.249 104 L HN 0.460 nan 8.230 nan 0.000 0.409 105 S N 5.069 120.724 115.700 -0.076 0.000 2.475 105 S HA 0.400 4.870 4.470 -0.000 0.000 0.249 105 S C 1.093 175.550 174.600 -0.238 0.000 1.298 105 S CA -0.427 57.711 58.200 -0.104 0.000 1.125 105 S CB 0.638 63.798 63.200 -0.066 0.000 1.054 105 S HN 0.476 nan 8.310 nan 0.000 0.484 106 L N 1.405 122.387 121.223 -0.402 0.000 2.187 106 L HA 0.444 4.784 4.340 -0.000 0.000 0.197 106 L C 1.877 178.080 176.870 -1.111 0.000 1.090 106 L CA 0.573 54.909 54.840 -0.840 0.000 0.781 106 L CB -0.114 41.460 42.059 -0.809 0.000 0.956 106 L HN 0.684 nan 8.230 nan 0.000 0.463 107 G N -2.066 106.188 108.800 -0.912 0.000 4.694 107 G HA2 0.131 4.091 3.960 -0.000 0.000 0.218 107 G HA3 0.131 4.091 3.960 -0.000 0.000 0.218 107 G C -0.247 174.433 174.900 -0.367 0.000 0.652 107 G CA -0.478 44.267 45.100 -0.591 0.000 0.904 107 G HN -0.066 nan 8.290 nan 0.000 0.667 108 F N 1.517 121.430 119.950 -0.062 0.000 2.348 108 F HA 0.512 5.039 4.527 -0.000 0.000 0.308 108 F C 2.141 177.964 175.800 0.039 0.000 1.175 108 F CA -0.264 57.735 58.000 -0.002 0.000 1.080 108 F CB 0.673 39.681 39.000 0.013 0.000 1.341 108 F HN 0.025 nan 8.300 nan 0.000 0.518 109 S N -0.513 115.374 115.700 0.312 0.000 2.348 109 S HA -0.148 4.322 4.470 -0.000 0.000 0.221 109 S C 0.234 175.072 174.600 0.396 0.000 1.033 109 S CA 1.237 59.622 58.200 0.308 0.000 1.010 109 S CB -0.739 62.651 63.200 0.317 0.000 0.891 109 S HN 0.592 nan 8.310 nan 0.000 0.442 110 H N 2.024 121.158 119.070 0.106 0.000 2.572 110 H HA 0.673 5.229 4.556 -0.000 0.000 0.359 110 H C -2.402 172.996 175.328 0.116 0.000 1.134 110 H CA -2.068 54.029 56.048 0.081 0.000 1.187 110 H CB 1.052 30.847 29.762 0.055 0.000 1.597 110 H HN 0.297 nan 8.280 nan 0.000 0.524 111 P HA 0.223 nan 4.420 nan 0.000 0.275 111 P C -0.481 176.906 177.300 0.145 0.000 1.266 111 P CA -0.411 62.765 63.100 0.128 0.000 0.793 111 P CB 1.181 32.907 31.700 0.043 0.000 1.074 112 V N -3.561 116.423 119.914 0.118 0.000 3.119 112 V HA 0.677 4.797 4.120 -0.000 0.000 0.311 112 V C -1.228 174.890 176.094 0.040 0.000 1.259 112 V CA -0.832 61.531 62.300 0.106 0.000 1.067 112 V CB 2.234 34.165 31.823 0.179 0.000 1.123 112 V HN 0.449 nan 8.190 nan 0.000 0.463 113 D N 0.666 121.091 120.400 0.043 0.000 2.358 113 D HA 0.244 4.884 4.640 -0.000 0.000 0.253 113 D C -1.192 175.130 176.300 0.037 0.000 1.288 113 D CA -0.127 53.883 54.000 0.016 0.000 0.950 113 D CB 1.021 41.831 40.800 0.017 0.000 1.197 113 D HN 0.868 nan 8.370 nan 0.000 0.550 114 H N 1.632 120.624 119.070 -0.131 0.000 2.878 114 H HA 0.077 4.633 4.556 -0.000 0.000 0.290 114 H C -0.103 175.201 175.328 -0.039 0.000 1.065 114 H CA 0.243 56.232 56.048 -0.098 0.000 1.477 114 H CB 0.700 30.330 29.762 -0.220 0.000 1.484 114 H HN 0.207 nan 8.280 nan 0.000 0.504 115 Q N 5.650 125.250 119.800 -0.334 0.000 2.314 115 Q HA 0.236 4.576 4.340 -0.000 0.000 0.257 115 Q C -0.861 174.862 176.000 -0.461 0.000 0.975 115 Q CA -1.172 54.462 55.803 -0.283 0.000 0.933 115 Q CB 0.282 28.929 28.738 -0.151 0.000 1.195 115 Q HN 0.604 nan 8.270 nan 0.000 0.426 116 L N 3.926 124.977 121.223 -0.287 0.000 2.417 116 L HA 0.563 4.903 4.340 -0.000 0.000 0.268 116 L C -2.198 174.607 176.870 -0.108 0.000 1.158 116 L CA -1.707 53.018 54.840 -0.191 0.000 0.819 116 L CB -0.755 41.270 42.059 -0.058 0.000 1.112 116 L HN 0.479 nan 8.230 nan 0.000 0.458 117 P HA 0.311 nan 4.420 nan 0.000 0.274 117 P C -0.781 176.510 177.300 -0.015 0.000 1.264 117 P CA -0.375 62.708 63.100 -0.029 0.000 0.795 117 P CB 0.338 32.037 31.700 -0.002 0.000 1.064 118 A N -0.101 122.716 122.820 -0.006 0.000 2.340 118 A HA 0.526 4.846 4.320 -0.000 0.000 0.268 118 A C 1.150 178.740 177.584 0.010 0.000 1.100 118 A CA 0.417 52.454 52.037 -0.000 0.000 0.803 118 A CB -0.725 18.275 19.000 -0.000 0.000 1.043 118 A HN 0.815 nan 8.150 nan 0.000 0.488 119 G N -0.102 108.706 108.800 0.014 0.000 2.195 119 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.224 119 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.224 119 G C -0.088 174.831 174.900 0.032 0.000 0.990 119 G CA 0.183 45.297 45.100 0.023 0.000 0.639 119 G HN 1.052 nan 8.290 nan 0.000 0.514 120 I N 1.857 122.444 120.570 0.028 0.000 2.563 120 I HA 0.355 4.525 4.170 -0.000 0.000 0.285 120 I C 0.243 176.376 176.117 0.028 0.000 1.123 120 I CA -0.667 60.655 61.300 0.037 0.000 1.059 120 I CB 2.006 40.033 38.000 0.045 0.000 1.229 120 I HN 0.079 nan 8.210 nan 0.000 0.442 121 T N 3.074 117.644 114.554 0.027 0.000 2.888 121 T HA 0.902 5.252 4.350 -0.000 0.000 0.283 121 T C -0.076 174.641 174.700 0.028 0.000 1.013 121 T CA -0.781 61.331 62.100 0.020 0.000 0.938 121 T CB 1.895 70.772 68.868 0.015 0.000 1.298 121 T HN 0.677 nan 8.240 nan 0.000 0.580 122 A N 0.524 123.358 122.820 0.023 0.000 2.594 122 A HA 0.692 5.012 4.320 -0.000 0.000 0.295 122 A C -1.705 175.891 177.584 0.020 0.000 1.071 122 A CA -0.945 51.108 52.037 0.027 0.000 0.685 122 A CB 1.511 20.530 19.000 0.031 0.000 1.285 122 A HN 0.718 nan 8.150 nan 0.000 0.405 123 E N 0.192 120.405 120.200 0.021 0.000 2.308 123 E HA 0.443 4.793 4.350 -0.000 0.000 0.275 123 E C -0.913 175.697 176.600 0.016 0.000 0.890 123 E CA -0.702 55.708 56.400 0.016 0.000 0.754 123 E CB 1.178 30.888 29.700 0.016 0.000 1.207 123 E HN 1.032 nan 8.360 nan 0.000 0.426 124 C N 1.220 120.527 119.300 0.012 0.000 2.146 124 C HA 0.408 4.868 4.460 -0.000 0.000 0.338 124 C C -0.774 174.223 174.990 0.011 0.000 1.074 124 C CA -1.753 57.272 59.018 0.012 0.000 1.527 124 C CB -0.156 27.589 27.740 0.008 0.000 1.915 124 C HN 0.577 nan 8.230 nan 0.000 0.453 125 P HA -0.050 nan 4.420 nan 0.000 0.229 125 P C 0.585 177.890 177.300 0.009 0.000 1.150 125 P CA 1.645 64.752 63.100 0.011 0.000 0.765 125 P CB 0.294 32.002 31.700 0.012 0.000 0.783 126 T N -1.959 112.600 114.554 0.009 0.000 2.700 126 T HA 0.134 4.484 4.350 -0.000 0.000 0.307 126 T C 0.218 174.923 174.700 0.009 0.000 1.580 126 T CA -0.468 61.636 62.100 0.008 0.000 0.992 126 T CB 0.691 69.564 68.868 0.008 0.000 1.577 126 T HN 0.025 nan 8.240 nan 0.000 0.496 127 Q N 0.419 120.225 119.800 0.009 0.000 2.541 127 Q HA 0.100 4.440 4.340 -0.000 0.000 0.215 127 Q C 0.797 176.808 176.000 0.018 0.000 0.977 127 Q CA 1.465 57.274 55.803 0.011 0.000 0.934 127 Q CB -0.326 28.418 28.738 0.011 0.000 0.988 127 Q HN 0.581 nan 8.270 nan 0.000 0.521 128 T N -0.675 113.889 114.554 0.016 0.000 2.969 128 T HA 0.123 4.473 4.350 -0.000 0.000 0.250 128 T C -0.070 174.642 174.700 0.019 0.000 1.021 128 T CA -0.113 61.999 62.100 0.020 0.000 1.003 128 T CB 0.529 69.403 68.868 0.010 0.000 1.040 128 T HN 0.257 nan 8.240 nan 0.000 0.492 129 E N 1.019 121.229 120.200 0.017 0.000 2.195 129 E HA 0.496 4.846 4.350 -0.000 0.000 0.271 129 E C -1.374 175.239 176.600 0.020 0.000 0.923 129 E CA -0.634 55.777 56.400 0.019 0.000 0.790 129 E CB 1.091 30.802 29.700 0.018 0.000 1.155 129 E HN 0.036 nan 8.360 nan 0.000 0.402 130 I N 3.649 124.234 120.570 0.026 0.000 2.478 130 I HA 0.227 4.397 4.170 -0.000 0.000 0.287 130 I C -0.826 175.314 176.117 0.038 0.000 1.042 130 I CA -0.676 60.640 61.300 0.027 0.000 1.067 130 I CB 1.571 39.585 38.000 0.024 0.000 1.233 130 I HN 0.256 nan 8.210 nan 0.000 0.431 131 V N 8.220 128.156 119.914 0.037 0.000 2.325 131 V HA 0.468 4.588 4.120 -0.000 0.000 0.280 131 V C -0.365 175.756 176.094 0.045 0.000 1.016 131 V CA -0.544 61.782 62.300 0.043 0.000 0.818 131 V CB 1.503 33.349 31.823 0.037 0.000 1.019 131 V HN 0.585 nan 8.190 nan 0.000 0.434 132 L N 5.102 126.358 121.223 0.054 0.000 2.418 132 L HA 0.826 5.166 4.340 -0.000 0.000 0.265 132 L C -0.352 176.553 176.870 0.059 0.000 1.143 132 L CA -0.137 54.737 54.840 0.056 0.000 0.809 132 L CB 0.981 43.079 42.059 0.066 0.000 1.124 132 L HN 0.794 nan 8.230 nan 0.000 0.456 133 K N 0.983 121.420 120.400 0.061 0.000 2.579 133 K HA 0.779 5.099 4.320 -0.000 0.000 0.257 133 K C -0.951 175.695 176.600 0.077 0.000 0.950 133 K CA -0.515 55.819 56.287 0.078 0.000 0.862 133 K CB 1.236 33.777 32.500 0.068 0.000 1.317 133 K HN 0.982 nan 8.250 nan 0.000 0.436 134 G N 0.564 109.430 108.800 0.110 0.000 2.706 134 G HA2 0.656 4.616 3.960 -0.000 0.000 0.307 134 G HA3 0.656 4.616 3.960 -0.000 0.000 0.307 134 G C -0.382 174.602 174.900 0.139 0.000 1.307 134 G CA -0.328 44.829 45.100 0.096 0.000 0.790 134 G HN 0.640 nan 8.290 nan 0.000 0.503 135 A N -0.902 121.983 122.820 0.109 0.000 1.972 135 A HA 0.377 4.697 4.320 -0.000 0.000 0.219 135 A C 0.946 178.649 177.584 0.198 0.000 1.467 135 A CA 0.968 53.076 52.037 0.117 0.000 0.631 135 A CB -0.668 18.365 19.000 0.054 0.000 1.143 135 A HN 0.518 nan 8.150 nan 0.000 0.502 136 D N 0.347 120.822 120.400 0.125 0.000 2.520 136 D HA -0.022 4.618 4.640 -0.000 0.000 0.243 136 D C 0.818 177.185 176.300 0.111 0.000 1.160 136 D CA 0.345 54.413 54.000 0.113 0.000 0.877 136 D CB 0.905 41.742 40.800 0.061 0.000 1.150 136 D HN 0.370 nan 8.370 nan 0.000 0.494 137 K N 3.151 123.615 120.400 0.107 0.000 2.283 137 K HA -0.204 4.116 4.320 -0.000 0.000 0.202 137 K C 1.593 178.137 176.600 -0.093 0.000 1.048 137 K CA 0.882 57.110 56.287 -0.099 0.000 0.948 137 K CB 0.172 32.533 32.500 -0.232 0.000 0.742 137 K HN 0.250 nan 8.250 nan 0.000 0.458 138 Q N 0.728 120.512 119.800 -0.026 0.000 1.917 138 Q HA -0.125 4.215 4.340 -0.000 0.000 0.205 138 Q C 1.788 177.782 176.000 -0.010 0.000 0.988 138 Q CA 2.492 58.283 55.803 -0.021 0.000 0.851 138 Q CB -0.744 27.994 28.738 0.000 0.000 0.916 138 Q HN 0.125 nan 8.270 nan 0.000 0.424 139 V N 1.410 121.330 119.914 0.011 0.000 2.546 139 V HA -0.262 3.857 4.120 -0.000 0.000 0.254 139 V C 2.391 178.499 176.094 0.024 0.000 1.076 139 V CA 1.412 63.727 62.300 0.025 0.000 1.087 139 V CB -0.796 31.045 31.823 0.031 0.000 0.674 139 V HN 0.379 nan 8.190 nan 0.000 0.470 140 I N 1.097 121.666 120.570 -0.001 0.000 2.113 140 I HA -0.166 4.004 4.170 -0.000 0.000 0.238 140 I C 2.648 178.749 176.117 -0.027 0.000 1.070 140 I CA 2.155 63.443 61.300 -0.020 0.000 1.332 140 I CB -1.792 36.152 38.000 -0.095 0.000 1.044 140 I HN 0.387 nan 8.210 nan 0.000 0.402 141 G N 1.136 109.897 108.800 -0.063 0.000 2.545 141 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.217 141 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.217 141 G C 1.476 176.386 174.900 0.017 0.000 1.218 141 G CA 1.189 46.257 45.100 -0.054 0.000 0.787 141 G HN 0.627 nan 8.290 nan 0.000 0.571 142 Q N -0.229 119.588 119.800 0.028 0.000 2.077 142 Q HA -0.117 4.223 4.340 -0.000 0.000 0.206 142 Q C 2.393 178.450 176.000 0.096 0.000 0.989 142 Q CA 2.140 57.978 55.803 0.059 0.000 0.853 142 Q CB -0.922 27.849 28.738 0.055 0.000 0.907 142 Q HN 0.282 nan 8.270 nan 0.000 0.418 143 V N 0.592 120.572 119.914 0.111 0.000 2.759 143 V HA -0.117 4.003 4.120 -0.000 0.000 0.256 143 V C 2.224 178.402 176.094 0.140 0.000 1.080 143 V CA 1.508 63.903 62.300 0.159 0.000 1.101 143 V CB -0.575 31.352 31.823 0.172 0.000 0.698 143 V HN 0.567 nan 8.190 nan 0.000 0.477 144 A N -0.204 122.701 122.820 0.142 0.000 1.898 144 A HA 0.004 4.324 4.320 -0.000 0.000 0.216 144 A C 2.340 180.122 177.584 0.330 0.000 1.181 144 A CA 2.051 54.230 52.037 0.238 0.000 0.620 144 A CB -0.700 18.404 19.000 0.172 0.000 0.819 144 A HN 0.740 nan 8.150 nan 0.000 0.442 145 A N -1.007 121.967 122.820 0.257 0.000 1.911 145 A HA -0.025 4.295 4.320 -0.000 0.000 0.212 145 A C 1.854 179.476 177.584 0.063 0.000 1.189 145 A CA 1.337 53.478 52.037 0.173 0.000 0.639 145 A CB -0.459 18.651 19.000 0.183 0.000 0.839 145 A HN 0.417 nan 8.150 nan 0.000 0.449 146 D N 0.100 120.541 120.400 0.067 0.000 2.228 146 D HA -0.151 4.489 4.640 -0.000 0.000 0.203 146 D C 1.733 178.053 176.300 0.034 0.000 0.988 146 D CA 1.117 55.131 54.000 0.024 0.000 0.864 146 D CB -0.002 40.823 40.800 0.042 0.000 0.928 146 D HN 0.459 nan 8.370 nan 0.000 0.469 147 L N 0.167 121.399 121.223 0.015 0.000 2.062 147 L HA -0.056 4.284 4.340 -0.000 0.000 0.202 147 L C 2.805 179.724 176.870 0.081 0.000 1.079 147 L CA 0.930 55.770 54.840 -0.001 0.000 0.755 147 L CB -0.389 41.654 42.059 -0.028 0.000 0.913 147 L HN -0.029 nan 8.230 nan 0.000 0.445 148 R N 0.913 121.395 120.500 -0.031 0.000 2.170 148 R HA -0.158 4.182 4.340 -0.000 0.000 0.242 148 R C 2.016 178.302 176.300 -0.023 0.000 1.145 148 R CA 1.376 57.415 56.100 -0.102 0.000 0.984 148 R CB -0.849 29.223 30.300 -0.379 0.000 0.869 148 R HN 0.278 nan 8.270 nan 0.000 0.455 149 A N 0.654 123.476 122.820 0.003 0.000 2.076 149 A HA -0.150 4.170 4.320 -0.000 0.000 0.220 149 A C 1.445 179.027 177.584 -0.004 0.000 1.160 149 A CA 0.955 52.981 52.037 -0.017 0.000 0.653 149 A CB -0.745 18.224 19.000 -0.051 0.000 0.801 149 A HN 0.505 nan 8.150 nan 0.000 0.455 150 Y N -1.166 119.118 120.300 -0.027 0.000 2.483 150 Y HA 0.010 4.560 4.550 0.000 0.000 0.291 150 Y C 1.327 177.312 175.900 0.142 0.000 1.143 150 Y CA 1.505 59.642 58.100 0.062 0.000 1.289 150 Y CB 0.054 38.546 38.460 0.053 0.000 0.983 150 Y HN 0.266 nan 8.280 nan 0.000 0.556 151 R N 0.042 120.639 120.500 0.162 0.000 3.154 151 R HA 0.155 4.495 4.340 -0.000 0.000 0.260 151 R C -1.170 175.165 176.300 0.058 0.000 1.515 151 R CA -0.435 55.730 56.100 0.109 0.000 0.997 151 R CB 0.472 30.794 30.300 0.036 0.000 1.437 151 R HN 0.067 nan 8.270 nan 0.000 0.398 152 R N 2.770 123.287 120.500 0.028 0.000 2.590 152 R HA 0.183 4.523 4.340 -0.000 0.000 0.274 152 R C -2.227 174.071 176.300 -0.004 0.000 1.061 152 R CA -1.296 54.797 56.100 -0.012 0.000 1.081 152 R CB 0.263 30.550 30.300 -0.022 0.000 0.984 152 R HN 0.207 nan 8.270 nan 0.000 0.448 153 P HA -0.012 nan 4.420 nan 0.000 0.268 153 P C -1.153 176.117 177.300 -0.049 0.000 1.204 153 P CA -0.055 63.026 63.100 -0.031 0.000 0.768 153 P CB 0.746 32.417 31.700 -0.049 0.000 0.842 154 E N 4.438 124.606 120.200 -0.052 0.000 2.175 154 E HA 0.322 4.672 4.350 -0.000 0.000 0.278 154 E C -2.292 174.206 176.600 -0.171 0.000 0.969 154 E CA -2.521 53.814 56.400 -0.110 0.000 0.796 154 E CB -0.169 29.498 29.700 -0.056 0.000 1.104 154 E HN 0.146 nan 8.360 nan 0.000 0.395 155 P HA -0.261 nan 4.420 nan 0.000 0.217 155 P C 0.462 177.642 177.300 -0.201 0.000 1.162 155 P CA 1.614 64.542 63.100 -0.287 0.000 0.901 155 P CB -0.163 31.296 31.700 -0.402 0.000 0.793 156 Y N -0.905 119.391 120.300 -0.007 0.000 2.271 156 Y HA -0.221 4.329 4.550 -0.000 0.000 0.284 156 Y C 2.033 177.923 175.900 -0.017 0.000 1.189 156 Y CA 1.079 59.174 58.100 -0.009 0.000 1.229 156 Y CB -0.773 37.684 38.460 -0.005 0.000 0.973 156 Y HN 0.018 nan 8.280 nan 0.000 0.537 157 K N -3.472 116.976 120.400 0.080 0.000 2.625 157 K HA 0.398 4.718 4.320 -0.000 0.000 0.202 157 K C 1.735 178.320 176.600 -0.026 0.000 1.412 157 K CA 1.066 57.368 56.287 0.025 0.000 0.989 157 K CB 0.429 32.940 32.500 0.019 0.000 1.682 157 K HN 0.165 nan 8.250 nan 0.000 0.496 158 G N 1.570 110.343 108.800 -0.045 0.000 2.284 158 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.201 158 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.201 158 G C -0.121 174.729 174.900 -0.082 0.000 0.998 158 G CA -0.064 45.000 45.100 -0.061 0.000 0.651 158 G HN 0.142 nan 8.290 nan 0.000 0.489 159 K N 0.713 121.047 120.400 -0.109 0.000 2.580 159 K HA 0.387 4.707 4.320 -0.000 0.000 0.278 159 K C 0.788 177.346 176.600 -0.070 0.000 0.960 159 K CA 1.623 57.788 56.287 -0.204 0.000 0.988 159 K CB 0.115 32.485 32.500 -0.216 0.000 0.887 159 K HN 1.689 nan 8.250 nan 0.000 0.509 160 G N -0.138 108.655 108.800 -0.012 0.000 2.885 160 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.685 160 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.685 160 G C -0.811 174.140 174.900 0.085 0.000 1.216 160 G CA -0.635 44.584 45.100 0.198 0.000 0.790 160 G HN 0.574 nan 8.290 nan 0.000 0.631 161 V N 2.908 122.887 119.914 0.109 0.000 2.584 161 V HA 0.521 4.641 4.120 -0.000 0.000 0.303 161 V C 0.918 176.969 176.094 -0.071 0.000 1.035 161 V CA 1.306 63.619 62.300 0.023 0.000 1.172 161 V CB -0.066 31.765 31.823 0.012 0.000 0.896 161 V HN 1.342 nan 8.190 nan 0.000 0.486 162 R N 4.850 125.300 120.500 -0.082 0.000 2.854 162 R HA 0.548 4.888 4.340 -0.000 0.000 0.271 162 R C -1.295 174.945 176.300 -0.099 0.000 0.994 162 R CA -0.974 55.045 56.100 -0.135 0.000 0.945 162 R CB 0.849 31.114 30.300 -0.058 0.000 1.194 162 R HN 0.530 nan 8.270 nan 0.000 0.476 163 Y N 0.588 120.891 120.300 0.006 0.000 2.457 163 Y HA 0.163 4.713 4.550 -0.000 0.000 0.341 163 Y C 1.302 177.203 175.900 0.000 0.000 1.240 163 Y CA 0.197 58.299 58.100 0.002 0.000 1.437 163 Y CB 0.832 39.290 38.460 -0.003 0.000 1.328 163 Y HN 0.890 nan 8.280 nan 0.000 0.588 164 A N 1.431 124.357 122.820 0.177 0.000 2.233 164 A HA 0.023 4.343 4.320 -0.000 0.000 0.230 164 A C 0.978 178.606 177.584 0.074 0.000 1.347 164 A CA 1.192 53.284 52.037 0.092 0.000 1.087 164 A CB -0.885 18.156 19.000 0.068 0.000 0.871 164 A HN 0.888 nan 8.150 nan 0.000 0.519 165 D N -1.201 119.257 120.400 0.097 0.000 2.123 165 D HA 0.002 4.642 4.640 -0.000 0.000 0.323 165 D C 0.041 176.379 176.300 0.063 0.000 1.075 165 D CA -0.237 53.800 54.000 0.061 0.000 0.892 165 D CB -0.127 40.696 40.800 0.037 0.000 1.716 165 D HN 0.365 nan 8.370 nan 0.000 0.531 166 E N 1.228 121.489 120.200 0.102 0.000 3.288 166 E HA -0.085 4.265 4.350 -0.000 0.000 0.237 166 E C 1.283 177.905 176.600 0.037 0.000 0.958 166 E CA -0.193 56.255 56.400 0.080 0.000 0.947 166 E CB 1.035 30.784 29.700 0.082 0.000 0.896 166 E HN 0.147 nan 8.360 nan 0.000 0.566 167 V N 4.027 123.957 119.914 0.027 0.000 2.380 167 V HA -0.213 3.907 4.120 -0.000 0.000 0.251 167 V C 1.428 177.525 176.094 0.004 0.000 1.063 167 V CA 1.378 63.685 62.300 0.013 0.000 1.055 167 V CB -0.385 31.444 31.823 0.009 0.000 0.657 167 V HN 0.625 nan 8.190 nan 0.000 0.455 168 V N 2.435 122.350 119.914 0.002 0.000 2.725 168 V HA -0.201 3.919 4.120 -0.000 0.000 0.283 168 V C 1.764 177.848 176.094 -0.015 0.000 0.977 168 V CA 0.724 63.017 62.300 -0.011 0.000 1.184 168 V CB -0.370 31.441 31.823 -0.019 0.000 0.863 168 V HN 0.470 nan 8.190 nan 0.000 0.459 169 R N 4.164 124.656 120.500 -0.014 0.000 2.107 169 R HA 0.086 4.426 4.340 -0.000 0.000 0.223 169 R C 1.058 177.346 176.300 -0.021 0.000 1.138 169 R CA 1.795 57.887 56.100 -0.014 0.000 0.900 169 R CB -0.407 29.887 30.300 -0.009 0.000 0.814 169 R HN 0.880 nan 8.270 nan 0.000 0.437 170 T N -1.948 112.594 114.554 -0.020 0.000 2.611 170 T HA 0.282 4.632 4.350 -0.000 0.000 0.269 170 T C -0.851 173.829 174.700 -0.032 0.000 1.032 170 T CA -1.066 61.020 62.100 -0.023 0.000 1.178 170 T CB 0.693 69.560 68.868 -0.002 0.000 1.651 170 T HN 0.205 nan 8.240 nan 0.000 0.456 171 K N 0.488 120.880 120.400 -0.015 0.000 2.440 171 K HA 0.718 5.038 4.320 -0.000 0.000 0.252 171 K C -0.328 176.281 176.600 0.014 0.000 1.044 171 K CA -0.689 55.588 56.287 -0.017 0.000 0.962 171 K CB 0.162 32.705 32.500 0.071 0.000 1.269 171 K HN 0.567 nan 8.250 nan 0.000 0.505 172 E N -0.410 119.810 120.200 0.032 0.000 2.191 172 E HA 0.429 4.779 4.350 -0.000 0.000 0.274 172 E C -1.029 175.617 176.600 0.076 0.000 0.948 172 E CA -0.544 55.879 56.400 0.038 0.000 0.802 172 E CB 1.565 31.284 29.700 0.031 0.000 1.137 172 E HN 0.709 nan 8.360 nan 0.000 0.397 173 A N 3.243 126.098 122.820 0.059 0.000 2.613 173 A HA -0.012 4.308 4.320 -0.000 0.000 0.230 173 A C 0.359 177.995 177.584 0.086 0.000 1.051 173 A CA 0.269 52.345 52.037 0.064 0.000 0.754 173 A CB 0.140 19.161 19.000 0.036 0.000 0.979 173 A HN 0.601 nan 8.150 nan 0.000 0.510 174 K N 0.538 120.980 120.400 0.070 0.000 2.863 174 K HA 0.451 4.771 4.320 -0.000 0.000 0.315 174 K C 0.827 177.434 176.600 0.012 0.000 1.051 174 K CA 0.962 57.266 56.287 0.029 0.000 1.028 174 K CB 0.024 32.473 32.500 -0.084 0.000 1.129 174 K HN 0.863 nan 8.250 nan 0.000 0.459 175 K N -1.989 118.396 120.400 -0.026 0.000 5.780 175 K HA 0.082 4.402 4.320 -0.000 0.000 0.790 175 K C -1.295 175.284 176.600 -0.036 0.000 0.880 175 K CA -0.473 55.803 56.287 -0.018 0.000 1.097 175 K CB -0.037 32.465 32.500 0.004 0.000 2.124 175 K HN 0.297 nan 8.250 nan 0.000 1.078 176 K N 0.000 120.388 120.400 -0.020 0.000 2.780 176 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 176 K CA 0.000 56.273 56.287 -0.024 0.000 0.838 176 K CB 0.000 32.488 32.500 -0.020 0.000 1.064 176 K HN 0.000 nan 8.250 nan 0.000 0.543