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 2qbi_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 0.000 174.213 174.600 -0.645 0.000 1.055 1 S CA 0.000 57.287 58.200 -1.521 0.000 1.107 1 S CB 0.000 62.453 63.200 -1.244 0.000 0.593 2 R N -0.625 119.585 120.500 -0.483 0.000 3.176 2 R HA -0.311 4.029 4.340 -0.000 0.000 0.242 2 R C 1.708 177.923 176.300 -0.142 0.000 0.813 2 R CA 2.932 58.894 56.100 -0.231 0.000 1.271 2 R CB -2.275 27.916 30.300 -0.182 0.000 0.686 2 R HN 1.144 nan 8.270 nan 0.000 0.571 3 V N -2.007 117.836 119.914 -0.118 0.000 2.594 3 V HA -0.025 4.095 4.120 -0.000 0.000 0.253 3 V C 2.005 178.100 176.094 0.001 0.000 1.069 3 V CA 2.357 64.627 62.300 -0.049 0.000 1.082 3 V CB -0.809 30.982 31.823 -0.053 0.000 0.680 3 V HN 0.621 nan 8.190 nan 0.000 0.469 4 A N 0.342 123.143 122.820 -0.033 0.000 2.066 4 A HA 0.015 4.335 4.320 -0.000 0.000 0.218 4 A C 2.079 179.816 177.584 0.254 0.000 1.157 4 A CA 1.270 53.391 52.037 0.140 0.000 0.670 4 A CB -0.395 18.717 19.000 0.188 0.000 0.804 4 A HN 0.645 nan 8.150 nan 0.000 0.453 5 K N 0.350 120.810 120.400 0.099 0.000 2.446 5 K HA 0.389 4.709 4.320 -0.000 0.000 0.203 5 K C 0.383 177.048 176.600 0.109 0.000 1.027 5 K CA 0.118 56.493 56.287 0.147 0.000 1.166 5 K CB 0.151 32.696 32.500 0.075 0.000 0.869 5 K HN 0.412 nan 8.250 nan 0.000 0.504 6 A N 2.088 124.984 122.820 0.126 0.000 2.425 6 A HA 0.170 4.490 4.320 -0.000 0.000 0.242 6 A C -1.533 176.117 177.584 0.111 0.000 1.077 6 A CA -1.056 51.045 52.037 0.108 0.000 0.781 6 A CB 0.171 19.241 19.000 0.117 0.000 1.020 6 A HN 0.002 nan 8.150 nan 0.000 0.494 7 P HA -0.036 nan 4.420 nan 0.000 0.215 7 P C 0.906 178.236 177.300 0.050 0.000 1.157 7 P CA 2.050 65.180 63.100 0.049 0.000 0.868 7 P CB 0.052 31.775 31.700 0.039 0.000 0.788 8 V N -5.252 114.715 119.914 0.089 0.000 0.444 8 V HA -0.253 3.867 4.120 -0.000 0.000 0.092 8 V C 0.423 176.558 176.094 0.068 0.000 2.547 8 V CA 0.766 63.134 62.300 0.113 0.000 3.716 8 V CB -1.911 29.946 31.823 0.058 0.000 0.988 8 V HN -0.068 nan 8.190 nan 0.000 1.038 9 V N -0.044 119.893 119.914 0.038 0.000 3.548 9 V HA -0.182 3.938 4.120 -0.000 0.000 0.496 9 V C -0.166 175.944 176.094 0.028 0.000 0.682 9 V CA 0.962 63.280 62.300 0.030 0.000 2.033 9 V CB -0.371 31.470 31.823 0.030 0.000 2.463 9 V HN 0.972 nan 8.190 nan 0.000 0.506 10 V N 8.138 128.067 119.914 0.025 0.000 2.235 10 V HA 0.259 4.379 4.120 -0.000 0.000 0.266 10 V C -0.967 175.142 176.094 0.026 0.000 1.055 10 V CA -0.949 61.368 62.300 0.028 0.000 0.844 10 V CB 1.129 32.979 31.823 0.044 0.000 1.097 10 V HN 0.821 nan 8.190 nan 0.000 0.453 11 P HA 0.062 nan 4.420 nan 0.000 0.316 11 P C 0.016 177.322 177.300 0.010 0.000 1.413 11 P CA 0.360 63.466 63.100 0.010 0.000 0.828 11 P CB 0.438 32.139 31.700 0.002 0.000 1.787 12 A N -1.799 121.023 122.820 0.003 0.000 2.294 12 A HA 0.549 4.869 4.320 -0.000 0.000 0.330 12 A C 1.046 178.630 177.584 0.000 0.000 1.133 12 A CA -0.047 51.991 52.037 0.003 0.000 0.836 12 A CB -0.004 18.995 19.000 -0.001 0.000 1.190 12 A HN 0.753 nan 8.150 nan 0.000 0.492 13 G N -0.676 108.125 108.800 0.002 0.000 2.200 13 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.267 13 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.267 13 G C 0.415 175.317 174.900 0.003 0.000 0.993 13 G CA 0.703 45.803 45.100 0.000 0.000 0.701 13 G HN 2.129 nan 8.290 nan 0.000 0.524 14 V N -1.345 118.574 119.914 0.010 0.000 2.389 14 V HA 0.575 4.695 4.120 -0.000 0.000 0.264 14 V C 1.219 177.329 176.094 0.026 0.000 1.049 14 V CA 0.173 62.481 62.300 0.015 0.000 0.932 14 V CB 1.245 33.079 31.823 0.018 0.000 1.011 14 V HN 0.333 nan 8.190 nan 0.000 0.475 15 D N 4.934 125.347 120.400 0.023 0.000 2.088 15 D HA -0.150 4.490 4.640 -0.000 0.000 0.191 15 D C 0.389 176.719 176.300 0.049 0.000 0.992 15 D CA 1.996 56.015 54.000 0.030 0.000 0.831 15 D CB 0.003 40.816 40.800 0.022 0.000 0.973 15 D HN 0.884 nan 8.370 nan 0.000 0.447 16 V N -0.721 119.215 119.914 0.036 0.000 3.480 16 V HA -0.188 3.932 4.120 -0.000 0.000 0.494 16 V C -0.328 175.793 176.094 0.045 0.000 0.682 16 V CA 0.905 63.221 62.300 0.026 0.000 2.039 16 V CB -1.287 30.579 31.823 0.072 0.000 2.474 16 V HN 0.656 nan 8.190 nan 0.000 0.505 17 K N 4.750 125.160 120.400 0.017 0.000 2.477 17 K HA 0.948 5.268 4.320 -0.000 0.000 0.255 17 K C -1.112 175.499 176.600 0.019 0.000 0.952 17 K CA -0.568 55.737 56.287 0.031 0.000 0.826 17 K CB 2.384 34.901 32.500 0.028 0.000 1.331 17 K HN 0.948 nan 8.250 nan 0.000 0.437 18 I N 2.270 122.859 120.570 0.032 0.000 2.724 18 I HA 0.376 4.546 4.170 -0.000 0.000 0.284 18 I C -2.083 174.052 176.117 0.030 0.000 1.388 18 I CA -0.331 60.986 61.300 0.028 0.000 1.081 18 I CB 1.498 39.511 38.000 0.023 0.000 1.368 18 I HN 0.729 nan 8.210 nan 0.000 0.429 19 N N 6.181 124.895 118.700 0.024 0.000 2.804 19 N HA 0.631 5.371 4.740 -0.000 0.000 0.251 19 N C 0.497 176.018 175.510 0.018 0.000 1.250 19 N CA 0.257 53.319 53.050 0.021 0.000 0.820 19 N CB 1.751 40.249 38.487 0.019 0.000 1.156 19 N HN 0.972 nan 8.380 nan 0.000 0.512 20 G N 0.785 109.596 108.800 0.018 0.000 4.526 20 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.217 20 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.217 20 G C 0.758 175.667 174.900 0.014 0.000 1.428 20 G CA 0.297 45.407 45.100 0.016 0.000 0.928 20 G HN 0.432 nan 8.290 nan 0.000 0.639 21 Q N -0.690 119.118 119.800 0.013 0.000 2.181 21 Q HA 0.326 4.665 4.340 -0.000 0.000 0.244 21 Q C 0.952 176.962 176.000 0.016 0.000 0.745 21 Q CA 0.684 56.493 55.803 0.011 0.000 0.934 21 Q CB 1.271 30.008 28.738 -0.002 0.000 1.220 21 Q HN 0.558 nan 8.270 nan 0.000 0.478 22 V N 2.376 122.299 119.914 0.015 0.000 2.715 22 V HA 0.244 4.364 4.120 -0.000 0.000 0.299 22 V C 0.348 176.455 176.094 0.022 0.000 1.054 22 V CA 0.391 62.701 62.300 0.016 0.000 1.077 22 V CB 0.753 32.584 31.823 0.014 0.000 0.972 22 V HN 0.096 nan 8.190 nan 0.000 0.484 23 I N 3.224 123.808 120.570 0.024 0.000 2.607 23 I HA 0.492 4.662 4.170 -0.000 0.000 0.290 23 I C -0.282 175.850 176.117 0.025 0.000 1.129 23 I CA -0.225 61.091 61.300 0.028 0.000 1.042 23 I CB 2.599 40.626 38.000 0.044 0.000 1.242 23 I HN 0.779 nan 8.210 nan 0.000 0.421 24 T N 3.964 118.531 114.554 0.023 0.000 2.893 24 T HA 0.812 5.162 4.350 -0.000 0.000 0.291 24 T C -0.978 173.735 174.700 0.022 0.000 1.028 24 T CA -0.585 61.528 62.100 0.022 0.000 0.995 24 T CB 1.778 70.657 68.868 0.020 0.000 1.051 24 T HN 0.221 nan 8.240 nan 0.000 0.470 25 I N 2.942 123.525 120.570 0.022 0.000 2.439 25 I HA 0.496 4.666 4.170 -0.000 0.000 0.285 25 I C -0.065 176.061 176.117 0.014 0.000 1.021 25 I CA -0.599 60.713 61.300 0.019 0.000 1.091 25 I CB 1.866 39.880 38.000 0.022 0.000 1.242 25 I HN 0.633 nan 8.210 nan 0.000 0.439 26 K N 4.589 124.997 120.400 0.012 0.000 2.185 26 K HA 0.958 5.278 4.320 -0.000 0.000 0.240 26 K C -0.322 176.279 176.600 0.002 0.000 0.983 26 K CA -0.418 55.873 56.287 0.007 0.000 0.873 26 K CB 2.020 34.526 32.500 0.009 0.000 1.118 26 K HN 0.784 nan 8.250 nan 0.000 0.441 27 G N 1.519 110.316 108.800 -0.004 0.000 2.350 27 G HA2 0.030 3.990 3.960 -0.000 0.000 0.304 27 G HA3 0.030 3.990 3.960 -0.000 0.000 0.304 27 G C -1.547 173.342 174.900 -0.017 0.000 1.421 27 G CA -0.717 44.377 45.100 -0.010 0.000 0.934 27 G HN 0.754 nan 8.290 nan 0.000 0.632 28 K N 0.260 120.648 120.400 -0.020 0.000 2.508 28 K HA 0.172 4.492 4.320 -0.000 0.000 0.273 28 K C 1.121 177.700 176.600 -0.035 0.000 0.964 28 K CA 0.978 57.250 56.287 -0.025 0.000 0.948 28 K CB 0.488 32.973 32.500 -0.026 0.000 0.917 28 K HN 1.573 nan 8.250 nan 0.000 0.512 29 N N 0.710 119.389 118.700 -0.034 0.000 3.797 29 N HA -0.236 4.504 4.740 -0.000 0.000 0.211 29 N C 0.178 175.665 175.510 -0.039 0.000 0.241 29 N CA 2.571 55.595 53.050 -0.044 0.000 2.596 29 N CB -1.787 36.658 38.487 -0.070 0.000 1.344 29 N HN 0.954 nan 8.380 nan 0.000 0.365 30 G N 0.448 109.218 108.800 -0.050 0.000 2.588 30 G HA2 0.311 4.271 3.960 -0.000 0.000 0.297 30 G HA3 0.311 4.271 3.960 -0.000 0.000 0.297 30 G C -0.570 174.321 174.900 -0.015 0.000 0.874 30 G CA -0.024 45.056 45.100 -0.033 0.000 1.607 30 G HN 0.492 nan 8.290 nan 0.000 0.486 31 E N 2.016 122.212 120.200 -0.007 0.000 1.775 31 E HA 0.324 4.674 4.350 -0.000 0.000 0.266 31 E C 0.850 177.453 176.600 0.005 0.000 1.191 31 E CA -0.059 56.340 56.400 -0.002 0.000 1.048 31 E CB -0.452 29.247 29.700 -0.001 0.000 1.081 31 E HN 0.530 nan 8.360 nan 0.000 0.434 32 L N 1.436 122.663 121.223 0.006 0.000 0.651 32 L HA -0.241 4.099 4.340 -0.000 0.000 0.358 32 L C -0.581 176.299 176.870 0.017 0.000 1.004 32 L CA 0.966 55.813 54.840 0.012 0.000 1.222 32 L CB -0.329 41.737 42.059 0.011 0.000 0.111 32 L HN 0.638 nan 8.230 nan 0.000 0.117 33 T N 0.598 115.164 114.554 0.021 0.000 3.223 33 T HA 0.450 4.800 4.350 -0.000 0.000 0.334 33 T C -0.459 174.256 174.700 0.025 0.000 0.940 33 T CA -1.221 60.895 62.100 0.027 0.000 1.272 33 T CB 0.928 69.820 68.868 0.039 0.000 0.982 33 T HN 0.552 nan 8.240 nan 0.000 0.512 34 R N 1.506 122.018 120.500 0.020 0.000 2.543 34 R HA 0.670 5.010 4.340 -0.000 0.000 0.277 34 R C -0.585 175.724 176.300 0.015 0.000 1.074 34 R CA -0.529 55.582 56.100 0.018 0.000 1.076 34 R CB -0.162 30.147 30.300 0.015 0.000 0.993 34 R HN 0.547 nan 8.270 nan 0.000 0.459 35 T N 3.483 118.045 114.554 0.014 0.000 3.237 35 T HA 0.272 4.622 4.350 -0.000 0.000 0.319 35 T C -0.209 174.494 174.700 0.005 0.000 1.037 35 T CA -0.802 61.303 62.100 0.007 0.000 1.048 35 T CB 1.308 70.177 68.868 0.003 0.000 1.081 35 T HN 0.188 nan 8.240 nan 0.000 0.455 36 L N 2.857 124.080 121.223 0.000 0.000 2.466 36 L HA 0.529 4.869 4.340 -0.000 0.000 0.257 36 L C 0.888 177.752 176.870 -0.010 0.000 1.189 36 L CA -0.171 54.668 54.840 -0.002 0.000 0.813 36 L CB 0.176 42.233 42.059 -0.002 0.000 1.118 36 L HN 0.644 nan 8.230 nan 0.000 0.471 37 N N -0.747 117.945 118.700 -0.013 0.000 3.084 37 N HA 0.336 5.076 4.740 -0.000 0.000 0.336 37 N C 0.149 175.633 175.510 -0.043 0.000 1.391 37 N CA 0.262 53.295 53.050 -0.027 0.000 0.712 37 N CB 1.566 40.042 38.487 -0.017 0.000 1.248 37 N HN 0.765 nan 8.380 nan 0.000 0.545 38 D N -2.256 118.099 120.400 -0.074 0.000 2.348 38 D HA 0.115 4.755 4.640 -0.000 0.000 0.115 38 D C -0.908 175.259 176.300 -0.222 0.000 1.491 38 D CA -0.078 53.860 54.000 -0.103 0.000 1.321 38 D CB 0.353 41.102 40.800 -0.085 0.000 2.433 38 D HN 0.385 nan 8.370 nan 0.000 0.244 39 A N 1.377 124.014 122.820 -0.305 0.000 3.422 39 A HA 0.560 4.880 4.320 -0.000 0.000 0.271 39 A C -1.110 176.270 177.584 -0.339 0.000 1.104 39 A CA -0.364 51.311 52.037 -0.605 0.000 0.899 39 A CB 0.754 19.040 19.000 -1.189 0.000 1.309 39 A HN 0.126 nan 8.150 nan 0.000 0.580 40 V N 0.118 119.929 119.914 -0.172 0.000 2.841 40 V HA 0.417 4.536 4.120 -0.000 0.000 0.310 40 V C 0.052 176.146 176.094 0.000 0.000 1.090 40 V CA -0.514 61.761 62.300 -0.041 0.000 0.930 40 V CB 2.165 34.012 31.823 0.039 0.000 1.014 40 V HN 0.709 nan 8.190 nan 0.000 0.425 41 E N 2.423 122.636 120.200 0.022 0.000 2.360 41 E HA 0.288 4.638 4.350 -0.000 0.000 0.253 41 E C -0.449 176.164 176.600 0.021 0.000 1.189 41 E CA -0.218 56.187 56.400 0.009 0.000 1.252 41 E CB 1.223 30.908 29.700 -0.025 0.000 1.408 41 E HN 0.570 nan 8.360 nan 0.000 0.464 42 V N 3.337 123.286 119.914 0.058 0.000 2.485 42 V HA 0.112 4.232 4.120 -0.000 0.000 0.287 42 V C -0.545 175.468 176.094 -0.136 0.000 1.022 42 V CA 0.246 62.506 62.300 -0.067 0.000 1.067 42 V CB 0.539 32.404 31.823 0.070 0.000 0.967 42 V HN 0.343 nan 8.190 nan 0.000 0.479 43 K N 5.219 125.489 120.400 -0.215 0.000 2.203 43 K HA 0.356 4.676 4.320 -0.000 0.000 0.251 43 K C 0.233 176.761 176.600 -0.120 0.000 0.944 43 K CA -0.836 55.381 56.287 -0.117 0.000 0.829 43 K CB 1.644 34.099 32.500 -0.075 0.000 1.125 43 K HN 0.790 nan 8.250 nan 0.000 0.430 44 H N 1.649 120.655 119.070 -0.105 0.000 2.431 44 H HA 0.049 4.605 4.556 -0.000 0.000 0.295 44 H C 1.227 176.511 175.328 -0.073 0.000 1.038 44 H CA 1.386 57.381 56.048 -0.088 0.000 1.360 44 H CB 0.490 30.219 29.762 -0.055 0.000 1.433 44 H HN 0.871 nan 8.280 nan 0.000 0.536 45 A N 0.704 123.577 122.820 0.088 0.000 3.941 45 A HA -0.405 3.915 4.320 -0.000 0.000 0.355 45 A C 1.754 179.339 177.584 0.002 0.000 1.675 45 A CA 2.964 55.016 52.037 0.026 0.000 0.874 45 A CB -1.808 17.199 19.000 0.012 0.000 1.486 45 A HN 0.630 nan 8.150 nan 0.000 0.583 46 D N -0.801 119.614 120.400 0.025 0.000 2.855 46 D HA 0.182 4.822 4.640 -0.000 0.000 0.257 46 D C 1.165 177.456 176.300 -0.015 0.000 1.542 46 D CA 1.193 55.185 54.000 -0.014 0.000 1.164 46 D CB -0.958 39.842 40.800 0.001 0.000 1.004 46 D HN 0.778 nan 8.370 nan 0.000 0.293 47 N N -0.479 118.271 118.700 0.083 0.000 2.419 47 N HA 0.020 4.760 4.740 -0.000 0.000 0.216 47 N C 0.781 176.436 175.510 0.242 0.000 1.118 47 N CA 0.773 53.922 53.050 0.165 0.000 0.850 47 N CB 0.031 38.562 38.487 0.074 0.000 1.292 47 N HN 0.348 nan 8.380 nan 0.000 0.467 48 T N -0.850 113.771 114.554 0.111 0.000 2.715 48 T HA 0.429 4.779 4.350 -0.000 0.000 0.320 48 T C 0.081 174.735 174.700 -0.077 0.000 1.046 48 T CA -0.395 61.714 62.100 0.015 0.000 0.983 48 T CB 0.461 69.329 68.868 -0.001 0.000 1.183 48 T HN -0.008 nan 8.240 nan 0.000 0.522 49 L N -0.391 120.718 121.223 -0.190 0.000 2.286 49 L HA 0.678 5.018 4.340 -0.000 0.000 0.265 49 L C 0.054 176.636 176.870 -0.479 0.000 1.012 49 L CA -0.513 54.078 54.840 -0.415 0.000 0.818 49 L CB 2.111 43.817 42.059 -0.589 0.000 1.337 49 L HN 0.964 nan 8.230 nan 0.000 0.438 50 T N 1.037 115.200 114.554 -0.653 0.000 3.187 50 T HA 0.490 4.840 4.350 -0.000 0.000 0.328 50 T C -0.945 173.483 174.700 -0.454 0.000 0.951 50 T CA -0.292 61.547 62.100 -0.434 0.000 1.049 50 T CB 0.034 68.798 68.868 -0.174 0.000 1.015 50 T HN 0.052 nan 8.240 nan 0.000 0.461 51 F N 1.650 121.632 119.950 0.053 0.000 2.394 51 F HA 0.793 5.320 4.527 -0.000 0.000 0.340 51 F C 1.112 176.981 175.800 0.115 0.000 1.105 51 F CA -0.435 57.602 58.000 0.062 0.000 1.124 51 F CB 1.391 40.433 39.000 0.069 0.000 1.145 51 F HN 0.708 nan 8.300 nan 0.000 0.505 52 G N 1.514 110.433 108.800 0.197 0.000 2.721 52 G HA2 0.600 4.560 3.960 -0.000 0.000 0.296 52 G HA3 0.600 4.560 3.960 -0.000 0.000 0.296 52 G C -3.308 171.499 174.900 -0.156 0.000 1.383 52 G CA -1.800 43.301 45.100 0.002 0.000 0.788 52 G HN 0.225 nan 8.290 nan 0.000 0.500 53 P HA 0.188 nan 4.420 nan 0.000 0.269 53 P C -0.192 176.998 177.300 -0.183 0.000 1.263 53 P CA -0.402 62.458 63.100 -0.400 0.000 0.813 53 P CB 0.405 31.653 31.700 -0.753 0.000 0.868 54 R N 4.365 124.817 120.500 -0.079 0.000 2.540 54 R HA -0.008 4.332 4.340 -0.000 0.000 0.317 54 R C -0.586 175.799 176.300 0.141 0.000 1.233 54 R CA -0.009 56.085 56.100 -0.010 0.000 1.003 54 R CB -1.466 28.751 30.300 -0.137 0.000 1.034 54 R HN 0.517 nan 8.270 nan 0.000 0.483 55 D N 1.847 122.275 120.400 0.047 0.000 3.046 55 D HA 0.002 4.642 4.640 -0.000 0.000 0.213 55 D C 1.096 177.459 176.300 0.106 0.000 1.074 55 D CA 1.313 55.337 54.000 0.041 0.000 0.785 55 D CB 0.133 40.934 40.800 0.003 0.000 1.160 55 D HN 0.659 nan 8.370 nan 0.000 0.524 56 G N 1.047 109.859 108.800 0.020 0.000 2.134 56 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.209 56 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.209 56 G C -0.528 174.155 174.900 -0.361 0.000 0.993 56 G CA -0.424 44.590 45.100 -0.143 0.000 0.669 56 G HN 0.515 nan 8.290 nan 0.000 0.519 57 Y N -0.639 119.645 120.300 -0.027 0.000 2.373 57 Y HA 0.597 5.147 4.550 -0.000 0.000 0.327 57 Y C 1.251 177.147 175.900 -0.006 0.000 1.036 57 Y CA -0.064 58.028 58.100 -0.013 0.000 1.265 57 Y CB 1.229 39.684 38.460 -0.009 0.000 1.108 57 Y HN 0.235 nan 8.280 nan 0.000 0.471 58 A N 1.726 124.601 122.820 0.093 0.000 1.873 58 A HA -0.230 4.090 4.320 -0.000 0.000 0.218 58 A C 1.814 179.465 177.584 0.112 0.000 1.193 58 A CA 2.209 54.292 52.037 0.078 0.000 0.629 58 A CB -0.438 18.591 19.000 0.047 0.000 0.826 58 A HN 0.832 nan 8.150 nan 0.000 0.447 59 D N 0.282 120.757 120.400 0.126 0.000 2.400 59 D HA 0.061 4.701 4.640 -0.000 0.000 0.242 59 D C 1.018 177.398 176.300 0.133 0.000 1.077 59 D CA 0.695 54.766 54.000 0.118 0.000 0.943 59 D CB -0.960 39.902 40.800 0.104 0.000 0.882 59 D HN 0.384 nan 8.370 nan 0.000 0.529 60 G N -0.747 108.143 108.800 0.150 0.000 2.527 60 G HA2 0.078 4.038 3.960 -0.000 0.000 0.279 60 G HA3 0.078 4.038 3.960 -0.000 0.000 0.279 60 G C 0.422 175.470 174.900 0.247 0.000 1.374 60 G CA 0.130 45.310 45.100 0.133 0.000 1.053 60 G HN 0.419 nan 8.290 nan 0.000 0.539 61 W N -2.224 119.098 121.300 0.036 0.000 1.807 61 W HA -0.398 4.262 4.660 -0.000 0.000 0.300 61 W C 2.577 179.104 176.519 0.012 0.000 1.856 61 W CA 1.940 59.302 57.345 0.029 0.000 2.177 61 W CB -1.309 28.168 29.460 0.029 0.000 0.945 61 W HN 0.726 nan 8.180 nan 0.000 0.450 62 A N -0.869 122.130 122.820 0.298 0.000 1.948 62 A HA -0.329 3.991 4.320 -0.000 0.000 0.220 62 A C 1.435 179.072 177.584 0.090 0.000 1.177 62 A CA 2.593 54.699 52.037 0.115 0.000 0.636 62 A CB -0.972 18.073 19.000 0.074 0.000 0.815 62 A HN 0.568 nan 8.150 nan 0.000 0.449 63 Q N -0.626 119.236 119.800 0.104 0.000 2.226 63 Q HA 0.029 4.369 4.340 -0.000 0.000 0.204 63 Q C 1.915 177.932 176.000 0.028 0.000 0.975 63 Q CA 1.727 57.556 55.803 0.044 0.000 0.866 63 Q CB -0.444 28.311 28.738 0.029 0.000 0.915 63 Q HN 0.622 nan 8.270 nan 0.000 0.440 64 A N -1.106 121.777 122.820 0.103 0.000 1.943 64 A HA 0.198 4.518 4.320 -0.000 0.000 0.213 64 A C 2.198 179.808 177.584 0.043 0.000 1.181 64 A CA 0.877 52.977 52.037 0.105 0.000 0.653 64 A CB -0.923 18.231 19.000 0.256 0.000 0.833 64 A HN 0.469 nan 8.150 nan 0.000 0.451 65 G N -0.694 108.159 108.800 0.088 0.000 2.440 65 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.218 65 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.218 65 G C 1.706 176.559 174.900 -0.078 0.000 1.154 65 G CA 1.925 47.026 45.100 0.001 0.000 0.767 65 G HN 0.500 nan 8.290 nan 0.000 0.552 66 T N 0.613 115.124 114.554 -0.072 0.000 2.867 66 T HA 0.129 4.479 4.350 -0.000 0.000 0.268 66 T C 2.608 177.207 174.700 -0.168 0.000 1.057 66 T CA 1.924 63.966 62.100 -0.097 0.000 1.136 66 T CB -0.385 68.443 68.868 -0.066 0.000 0.874 66 T HN 0.314 nan 8.240 nan 0.000 0.466 67 A N 1.763 124.448 122.820 -0.226 0.000 1.969 67 A HA 0.053 4.373 4.320 -0.000 0.000 0.218 67 A C 2.429 179.576 177.584 -0.728 0.000 1.169 67 A CA 1.064 52.875 52.037 -0.376 0.000 0.635 67 A CB -0.608 18.192 19.000 -0.334 0.000 0.810 67 A HN 0.355 nan 8.150 nan 0.000 0.445 68 R N 0.243 120.287 120.500 -0.761 0.000 2.096 68 R HA -0.133 4.207 4.340 -0.000 0.000 0.229 68 R C 2.397 178.483 176.300 -0.356 0.000 1.134 68 R CA 2.000 57.612 56.100 -0.813 0.000 0.917 68 R CB -1.224 28.960 30.300 -0.193 0.000 0.832 68 R HN 0.420 nan 8.270 nan 0.000 0.430 69 A N 1.837 124.546 122.820 -0.185 0.000 1.908 69 A HA -0.166 4.154 4.320 -0.000 0.000 0.218 69 A C 2.301 179.827 177.584 -0.097 0.000 1.181 69 A CA 1.364 53.345 52.037 -0.092 0.000 0.627 69 A CB -0.749 18.208 19.000 -0.071 0.000 0.818 69 A HN 0.354 nan 8.150 nan 0.000 0.445 70 L N -0.689 120.446 121.223 -0.147 0.000 2.013 70 L HA -0.165 4.175 4.340 -0.000 0.000 0.212 70 L C 2.435 179.252 176.870 -0.088 0.000 1.073 70 L CA 1.808 56.578 54.840 -0.116 0.000 0.753 70 L CB -0.890 41.085 42.059 -0.140 0.000 0.890 70 L HN 0.344 nan 8.230 nan 0.000 0.432 71 L N 0.090 121.223 121.223 -0.151 0.000 2.007 71 L HA -0.219 4.121 4.340 -0.000 0.000 0.205 71 L C 2.409 179.305 176.870 0.042 0.000 1.073 71 L CA 1.925 56.741 54.840 -0.039 0.000 0.744 71 L CB -1.480 40.577 42.059 -0.003 0.000 0.898 71 L HN 0.467 nan 8.230 nan 0.000 0.435 72 N N -0.035 118.697 118.700 0.053 0.000 2.192 72 N HA -0.235 4.505 4.740 -0.000 0.000 0.188 72 N C 1.835 177.398 175.510 0.087 0.000 1.013 72 N CA 1.952 55.053 53.050 0.084 0.000 0.863 72 N CB 0.148 38.685 38.487 0.084 0.000 0.990 72 N HN 0.509 nan 8.380 nan 0.000 0.430 73 S N 0.529 116.281 115.700 0.086 0.000 2.383 73 S HA -0.164 4.306 4.470 -0.000 0.000 0.229 73 S C 2.176 176.920 174.600 0.239 0.000 1.030 73 S CA 1.333 59.640 58.200 0.178 0.000 1.002 73 S CB -0.451 62.802 63.200 0.090 0.000 0.829 73 S HN 0.362 nan 8.310 nan 0.000 0.467 74 M N 1.171 120.851 119.600 0.133 0.000 2.159 74 M HA -0.011 4.468 4.480 -0.000 0.000 0.263 74 M C 2.261 178.598 176.300 0.061 0.000 1.063 74 M CA 1.184 56.549 55.300 0.108 0.000 1.110 74 M CB -0.745 31.895 32.600 0.066 0.000 1.374 74 M HN 0.200 nan 8.290 nan 0.000 0.411 75 V N 0.756 120.701 119.914 0.053 0.000 2.392 75 V HA -0.242 3.878 4.120 -0.000 0.000 0.249 75 V C 2.338 178.412 176.094 -0.034 0.000 1.059 75 V CA 1.365 63.675 62.300 0.018 0.000 1.051 75 V CB -0.721 31.122 31.823 0.034 0.000 0.658 75 V HN 0.404 nan 8.190 nan 0.000 0.455 76 I N 1.156 121.703 120.570 -0.038 0.000 2.286 76 I HA -0.048 4.122 4.170 -0.000 0.000 0.245 76 I C 2.690 178.523 176.117 -0.474 0.000 1.104 76 I CA 1.740 62.926 61.300 -0.191 0.000 1.397 76 I CB -2.110 35.828 38.000 -0.103 0.000 1.072 76 I HN 0.366 nan 8.210 nan 0.000 0.417 77 G N 1.292 109.838 108.800 -0.424 0.000 2.479 77 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.220 77 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.220 77 G C 1.501 176.261 174.900 -0.233 0.000 1.115 77 G CA 1.244 46.079 45.100 -0.440 0.000 0.757 77 G HN 0.436 nan 8.290 nan 0.000 0.560 78 V N -3.243 116.580 119.914 -0.151 0.000 3.483 78 V HA 0.367 4.487 4.120 -0.000 0.000 0.301 78 V C 1.467 177.499 176.094 -0.102 0.000 1.389 78 V CA 0.952 63.197 62.300 -0.093 0.000 1.101 78 V CB 0.187 31.985 31.823 -0.042 0.000 0.971 78 V HN 0.087 nan 8.190 nan 0.000 0.434 79 T N 0.759 115.221 114.554 -0.153 0.000 3.610 79 T HA 0.224 4.574 4.350 -0.000 0.000 0.209 79 T C 1.176 175.793 174.700 -0.140 0.000 0.889 79 T CA 0.746 62.772 62.100 -0.124 0.000 1.469 79 T CB 0.050 68.850 68.868 -0.113 0.000 1.557 79 T HN 0.480 nan 8.240 nan 0.000 0.431 80 E N 1.187 121.276 120.200 -0.185 0.000 2.463 80 E HA 0.362 4.712 4.350 -0.000 0.000 0.193 80 E C 1.165 177.635 176.600 -0.218 0.000 1.041 80 E CA 0.276 56.581 56.400 -0.159 0.000 0.879 80 E CB 0.422 30.049 29.700 -0.121 0.000 0.997 80 E HN 0.628 nan 8.360 nan 0.000 0.478 81 G N 1.653 110.243 108.800 -0.350 0.000 2.562 81 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.250 81 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.250 81 G C -0.614 173.910 174.900 -0.626 0.000 1.269 81 G CA -0.313 44.548 45.100 -0.398 0.000 0.919 81 G HN 0.154 nan 8.290 nan 0.000 0.574 82 F N 0.658 120.599 119.950 -0.015 0.000 2.601 82 F HA 0.636 5.163 4.527 -0.000 0.000 0.309 82 F C 1.299 177.087 175.800 -0.021 0.000 1.089 82 F CA 0.076 58.064 58.000 -0.020 0.000 0.940 82 F CB 1.659 40.645 39.000 -0.023 0.000 1.273 82 F HN 1.001 nan 8.300 nan 0.000 0.450 83 T N -0.462 114.224 114.554 0.220 0.000 3.244 83 T HA 0.283 4.633 4.350 -0.000 0.000 0.422 83 T C 0.461 175.201 174.700 0.067 0.000 1.121 83 T CA 0.860 63.018 62.100 0.098 0.000 1.112 83 T CB 0.562 69.465 68.868 0.059 0.000 1.369 83 T HN 0.814 nan 8.240 nan 0.000 0.513 84 K N -1.347 119.074 120.400 0.034 0.000 3.082 84 K HA -0.000 4.320 4.320 -0.000 0.000 0.273 84 K C -0.802 175.823 176.600 0.040 0.000 2.724 84 K CA 0.118 56.425 56.287 0.032 0.000 1.568 84 K CB -0.844 31.681 32.500 0.042 0.000 2.962 84 K HN 0.829 nan 8.250 nan 0.000 0.414 85 K N 3.202 123.628 120.400 0.044 0.000 5.423 85 K HA -0.194 4.126 4.320 -0.000 0.000 0.410 85 K C -0.730 175.928 176.600 0.096 0.000 0.929 85 K CA 0.890 57.209 56.287 0.053 0.000 1.129 85 K CB -1.675 30.848 32.500 0.039 0.000 1.934 85 K HN 0.499 nan 8.250 nan 0.000 0.348 86 L N 2.517 123.796 121.223 0.092 0.000 2.490 86 L HA 0.173 4.513 4.340 -0.000 0.000 0.256 86 L C -0.056 176.850 176.870 0.060 0.000 1.089 86 L CA -0.355 54.554 54.840 0.115 0.000 0.916 86 L CB 1.298 43.440 42.059 0.139 0.000 1.188 86 L HN 0.695 nan 8.230 nan 0.000 0.476 87 Q N 2.934 122.764 119.800 0.050 0.000 2.259 87 Q HA 0.540 4.879 4.340 -0.000 0.000 0.249 87 Q C -1.115 174.897 176.000 0.021 0.000 0.914 87 Q CA -0.770 55.051 55.803 0.029 0.000 0.904 87 Q CB 1.667 30.418 28.738 0.023 0.000 1.213 87 Q HN 0.559 nan 8.270 nan 0.000 0.428 88 L N 1.496 122.730 121.223 0.020 0.000 2.334 88 L HA 0.698 5.038 4.340 -0.000 0.000 0.273 88 L C -0.580 176.286 176.870 -0.007 0.000 1.013 88 L CA -0.671 54.186 54.840 0.028 0.000 0.816 88 L CB 1.185 43.286 42.059 0.070 0.000 1.278 88 L HN 0.421 nan 8.230 nan 0.000 0.431 89 V N 0.425 120.310 119.914 -0.049 0.000 4.251 89 V HA 0.955 5.075 4.120 -0.000 0.000 0.277 89 V C 0.926 176.740 176.094 -0.467 0.000 1.292 89 V CA -0.156 62.046 62.300 -0.164 0.000 0.841 89 V CB 0.147 31.889 31.823 -0.135 0.000 1.273 89 V HN 1.421 nan 8.190 nan 0.000 0.441 90 G N -0.889 107.514 108.800 -0.661 0.000 2.787 90 G HA2 0.041 4.001 3.960 -0.000 0.000 0.685 90 G HA3 0.041 4.001 3.960 -0.000 0.000 0.685 90 G C -0.067 174.296 174.900 -0.896 0.000 1.437 90 G CA -0.039 44.212 45.100 -1.415 0.000 0.872 90 G HN 1.567 nan 8.290 nan 0.000 0.566 91 V N -0.016 119.596 119.914 -0.503 0.000 2.233 91 V HA 0.468 4.588 4.120 -0.000 0.000 0.174 91 V C 2.490 178.675 176.094 0.152 0.000 0.888 91 V CA 1.792 64.059 62.300 -0.054 0.000 1.161 91 V CB -1.115 30.753 31.823 0.074 0.000 0.717 91 V HN 2.413 nan 8.190 nan 0.000 0.460 92 G N -1.053 107.910 108.800 0.272 0.000 3.084 92 G HA2 0.169 4.129 3.960 -0.000 0.000 0.254 92 G HA3 0.169 4.129 3.960 -0.000 0.000 0.254 92 G C 0.256 175.366 174.900 0.350 0.000 0.834 92 G CA 0.100 45.343 45.100 0.239 0.000 1.999 92 G HN 0.711 nan 8.290 nan 0.000 0.611 93 Y N 0.657 120.969 120.300 0.020 0.000 2.296 93 Y HA 0.183 4.733 4.550 -0.000 0.000 0.271 93 Y C 1.716 177.617 175.900 0.002 0.000 1.102 93 Y CA -0.124 57.987 58.100 0.019 0.000 1.147 93 Y CB 0.020 38.495 38.460 0.024 0.000 1.070 93 Y HN 0.494 nan 8.280 nan 0.000 0.495 94 R N 0.880 121.499 120.500 0.199 0.000 3.460 94 R HA -0.182 4.158 4.340 -0.000 0.000 0.622 94 R C -1.045 175.284 176.300 0.049 0.000 0.241 94 R CA 0.262 56.416 56.100 0.089 0.000 1.913 94 R CB -1.650 28.687 30.300 0.061 0.000 0.884 94 R HN 0.424 nan 8.270 nan 0.000 0.616 95 A N -0.623 122.209 122.820 0.019 0.000 2.470 95 A HA 0.946 5.266 4.320 -0.000 0.000 0.271 95 A C 0.233 177.811 177.584 -0.010 0.000 1.269 95 A CA -0.055 51.976 52.037 -0.009 0.000 0.828 95 A CB 1.232 20.223 19.000 -0.016 0.000 1.374 95 A HN 1.643 nan 8.150 nan 0.000 0.454 96 A N -2.472 120.336 122.820 -0.020 0.000 1.621 96 A HA 0.566 4.886 4.320 -0.000 0.000 0.212 96 A C 0.077 177.650 177.584 -0.018 0.000 1.760 96 A CA 0.914 52.942 52.037 -0.015 0.000 1.251 96 A CB -0.463 18.528 19.000 -0.016 0.000 1.168 96 A HN 2.067 nan 8.150 nan 0.000 0.463 97 V N 0.842 120.740 119.914 -0.027 0.000 3.493 97 V HA -0.139 3.981 4.120 -0.000 0.000 0.498 97 V C -0.823 175.259 176.094 -0.020 0.000 0.682 97 V CA 1.450 63.733 62.300 -0.028 0.000 2.046 97 V CB -1.262 30.546 31.823 -0.025 0.000 2.479 97 V HN 0.668 nan 8.190 nan 0.000 0.507 98 K N 3.858 124.246 120.400 -0.021 0.000 2.701 98 K HA 0.573 4.893 4.320 -0.000 0.000 0.212 98 K C 0.852 177.442 176.600 -0.016 0.000 1.035 98 K CA -0.040 56.238 56.287 -0.015 0.000 1.048 98 K CB 1.484 33.978 32.500 -0.011 0.000 1.234 98 K HN 1.477 nan 8.250 nan 0.000 0.540 99 G N 3.053 111.844 108.800 -0.016 0.000 5.356 99 G HA2 -0.393 3.567 3.960 -0.000 0.000 0.309 99 G HA3 -0.393 3.567 3.960 -0.000 0.000 0.309 99 G C 0.402 175.289 174.900 -0.022 0.000 1.451 99 G CA 0.619 45.710 45.100 -0.015 0.000 0.978 99 G HN 0.650 nan 8.290 nan 0.000 0.771 100 N N -0.097 118.587 118.700 -0.027 0.000 2.081 100 N HA 0.225 4.965 4.740 -0.000 0.000 0.230 100 N C 0.219 175.697 175.510 -0.053 0.000 1.351 100 N CA 1.027 54.053 53.050 -0.040 0.000 0.840 100 N CB 0.750 39.217 38.487 -0.034 0.000 1.189 100 N HN 1.422 nan 8.380 nan 0.000 0.503 101 V N 0.058 119.948 119.914 -0.040 0.000 2.266 101 V HA 0.527 4.647 4.120 -0.000 0.000 0.271 101 V C 0.540 176.610 176.094 -0.039 0.000 1.032 101 V CA -0.917 61.361 62.300 -0.036 0.000 0.806 101 V CB 0.493 32.309 31.823 -0.011 0.000 1.052 101 V HN 0.013 nan 8.190 nan 0.000 0.449 102 I N 4.353 124.887 120.570 -0.061 0.000 2.933 102 I HA -0.060 4.109 4.170 -0.000 0.000 0.301 102 I C 1.184 177.265 176.117 -0.061 0.000 1.163 102 I CA 0.548 61.810 61.300 -0.064 0.000 1.629 102 I CB -0.379 37.569 38.000 -0.087 0.000 1.530 102 I HN 0.736 nan 8.210 nan 0.000 0.755 103 N N 7.830 126.504 118.700 -0.044 0.000 2.399 103 N HA 0.070 4.810 4.740 -0.000 0.000 0.284 103 N C -0.741 174.733 175.510 -0.061 0.000 1.283 103 N CA 0.300 53.325 53.050 -0.041 0.000 0.972 103 N CB 0.419 38.892 38.487 -0.023 0.000 1.328 103 N HN 0.525 nan 8.380 nan 0.000 0.486 104 L N 1.918 123.082 121.223 -0.098 0.000 2.334 104 L HA 0.364 4.704 4.340 -0.000 0.000 0.272 104 L C 0.059 176.856 176.870 -0.122 0.000 1.020 104 L CA -0.563 54.200 54.840 -0.128 0.000 0.812 104 L CB 1.676 43.597 42.059 -0.230 0.000 1.264 104 L HN 0.389 nan 8.230 nan 0.000 0.439 105 S N 3.519 119.153 115.700 -0.109 0.000 2.417 105 S HA 0.387 4.857 4.470 -0.000 0.000 0.189 105 S C -1.003 173.529 174.600 -0.114 0.000 1.005 105 S CA -0.577 57.559 58.200 -0.105 0.000 1.116 105 S CB 0.552 63.721 63.200 -0.052 0.000 1.343 105 S HN 0.458 nan 8.310 nan 0.000 0.406 106 L N -0.379 120.729 121.223 -0.193 0.000 2.404 106 L HA 0.951 5.291 4.340 -0.000 0.000 0.272 106 L C 0.882 177.506 176.870 -0.410 0.000 0.980 106 L CA -0.628 53.951 54.840 -0.435 0.000 0.836 106 L CB 0.904 42.664 42.059 -0.498 0.000 1.238 106 L HN 0.594 nan 8.230 nan 0.000 0.408 107 G N 2.211 110.718 108.800 -0.489 0.000 4.861 107 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.226 107 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.226 107 G C 0.181 175.034 174.900 -0.079 0.000 1.350 107 G CA 0.630 45.576 45.100 -0.257 0.000 1.018 107 G HN 0.565 nan 8.290 nan 0.000 0.712 108 F N 2.754 122.549 119.950 -0.258 0.000 2.604 108 F HA 0.251 4.778 4.527 -0.000 0.000 0.390 108 F C 1.990 177.669 175.800 -0.202 0.000 1.053 108 F CA 0.700 58.545 58.000 -0.259 0.000 1.256 108 F CB 0.445 39.153 39.000 -0.486 0.000 0.996 108 F HN 0.449 nan 8.300 nan 0.000 0.564 109 S N 3.202 118.972 115.700 0.116 0.000 2.954 109 S HA 0.026 4.496 4.470 -0.000 0.000 0.234 109 S C -0.080 174.681 174.600 0.268 0.000 0.978 109 S CA 0.240 58.536 58.200 0.160 0.000 1.045 109 S CB -1.338 61.950 63.200 0.147 0.000 0.807 109 S HN 0.789 nan 8.310 nan 0.000 0.508 110 H N -3.309 115.821 119.070 0.101 0.000 2.987 110 H HA 0.500 5.056 4.556 -0.000 0.000 0.316 110 H C -3.562 171.800 175.328 0.056 0.000 1.380 110 H CA -1.848 54.242 56.048 0.070 0.000 1.160 110 H CB -0.327 29.477 29.762 0.069 0.000 1.865 110 H HN -0.017 nan 8.280 nan 0.000 0.521 111 P HA 0.098 nan 4.420 nan 0.000 0.286 111 P C 0.318 177.592 177.300 -0.043 0.000 1.278 111 P CA -0.059 63.043 63.100 0.004 0.000 0.785 111 P CB 0.752 32.479 31.700 0.046 0.000 1.269 112 V N -2.929 116.964 119.914 -0.034 0.000 5.317 112 V HA 0.107 4.227 4.120 -0.000 0.000 0.120 112 V C -1.141 174.960 176.094 0.013 0.000 1.105 112 V CA 0.226 62.509 62.300 -0.029 0.000 1.161 112 V CB -0.729 31.009 31.823 -0.141 0.000 1.653 112 V HN 0.530 nan 8.190 nan 0.000 0.610 113 D N 1.599 121.984 120.400 -0.026 0.000 3.515 113 D HA -0.187 4.453 4.640 -0.000 0.000 0.247 113 D C -0.219 176.118 176.300 0.062 0.000 1.084 113 D CA 0.818 54.821 54.000 0.005 0.000 1.030 113 D CB -1.611 39.201 40.800 0.020 0.000 0.946 113 D HN 0.832 nan 8.370 nan 0.000 0.420 114 H N 1.775 120.779 119.070 -0.110 0.000 2.878 114 H HA 0.140 4.696 4.556 -0.000 0.000 0.290 114 H C 0.653 175.954 175.328 -0.045 0.000 1.065 114 H CA -0.683 55.317 56.048 -0.080 0.000 1.477 114 H CB 0.793 30.438 29.762 -0.196 0.000 1.484 114 H HN 0.109 nan 8.280 nan 0.000 0.504 115 Q N 5.635 125.515 119.800 0.132 0.000 2.337 115 Q HA 0.129 4.469 4.340 -0.000 0.000 0.255 115 Q C -0.793 175.112 176.000 -0.159 0.000 0.997 115 Q CA -0.758 55.033 55.803 -0.019 0.000 0.925 115 Q CB 1.048 29.810 28.738 0.040 0.000 1.212 115 Q HN 0.457 nan 8.270 nan 0.000 0.436 116 L N 5.522 126.613 121.223 -0.220 0.000 2.461 116 L HA 0.153 4.493 4.340 -0.000 0.000 0.272 116 L C -1.174 175.639 176.870 -0.097 0.000 1.197 116 L CA -0.818 53.891 54.840 -0.219 0.000 0.836 116 L CB -0.412 41.546 42.059 -0.168 0.000 1.105 116 L HN 0.477 nan 8.230 nan 0.000 0.477 117 P HA -0.110 nan 4.420 nan 0.000 0.202 117 P C 0.297 177.587 177.300 -0.017 0.000 1.149 117 P CA 1.985 65.073 63.100 -0.021 0.000 0.931 117 P CB 0.314 32.010 31.700 -0.007 0.000 0.762 118 A N -3.533 119.279 122.820 -0.014 0.000 1.889 118 A HA 0.285 4.605 4.320 -0.000 0.000 0.204 118 A C 1.655 179.237 177.584 -0.003 0.000 1.739 118 A CA 0.389 52.422 52.037 -0.008 0.000 1.589 118 A CB -1.139 17.860 19.000 -0.001 0.000 1.485 118 A HN 0.227 nan 8.150 nan 0.000 0.472 119 G N 0.637 109.440 108.800 0.006 0.000 3.337 119 G HA2 0.403 4.363 3.960 -0.000 0.000 0.226 119 G HA3 0.403 4.363 3.960 -0.000 0.000 0.226 119 G C 0.146 175.058 174.900 0.020 0.000 1.295 119 G CA 1.217 46.326 45.100 0.015 0.000 1.427 119 G HN 0.998 nan 8.290 nan 0.000 0.535 120 I N -1.141 119.433 120.570 0.008 0.000 2.763 120 I HA 0.394 4.564 4.170 -0.000 0.000 0.292 120 I C -1.697 174.414 176.117 -0.010 0.000 1.610 120 I CA -0.277 61.028 61.300 0.009 0.000 1.002 120 I CB 1.771 39.779 38.000 0.012 0.000 1.416 120 I HN -0.051 nan 8.210 nan 0.000 0.479 121 T N 5.036 119.585 114.554 -0.008 0.000 2.923 121 T HA 0.858 5.208 4.350 -0.000 0.000 0.311 121 T C -0.676 174.015 174.700 -0.015 0.000 1.183 121 T CA -0.300 61.788 62.100 -0.019 0.000 1.020 121 T CB 1.880 70.740 68.868 -0.015 0.000 1.165 121 T HN 0.892 nan 8.240 nan 0.000 0.482 122 A N 1.357 124.162 122.820 -0.025 0.000 2.387 122 A HA 0.945 5.264 4.320 -0.000 0.000 0.298 122 A C -0.756 176.818 177.584 -0.016 0.000 1.165 122 A CA -0.650 51.376 52.037 -0.018 0.000 0.814 122 A CB 1.694 20.678 19.000 -0.026 0.000 1.357 122 A HN 0.779 nan 8.150 nan 0.000 0.443 123 E N -1.149 119.045 120.200 -0.010 0.000 2.433 123 E HA 0.480 4.830 4.350 -0.000 0.000 0.273 123 E C -1.847 174.749 176.600 -0.007 0.000 0.950 123 E CA -0.530 55.865 56.400 -0.009 0.000 0.796 123 E CB 2.249 31.946 29.700 -0.004 0.000 1.330 123 E HN 0.681 nan 8.360 nan 0.000 0.455 124 C N 4.349 123.646 119.300 -0.006 0.000 2.621 124 C HA 0.443 4.903 4.460 -0.000 0.000 0.272 124 C C -1.700 173.290 174.990 -0.001 0.000 1.119 124 C CA -1.798 57.217 59.018 -0.004 0.000 1.593 124 C CB -0.676 27.059 27.740 -0.007 0.000 1.749 124 C HN 0.612 nan 8.230 nan 0.000 0.420 125 P HA -0.026 nan 4.420 nan 0.000 0.202 125 P C 0.330 177.632 177.300 0.003 0.000 1.149 125 P CA 1.485 64.587 63.100 0.003 0.000 0.931 125 P CB 0.044 31.747 31.700 0.005 0.000 0.762 126 T N 0.127 114.684 114.554 0.005 0.000 2.882 126 T HA 0.082 4.432 4.350 -0.000 0.000 0.287 126 T C 0.961 175.665 174.700 0.007 0.000 0.992 126 T CA -0.369 61.735 62.100 0.006 0.000 1.076 126 T CB 1.093 69.965 68.868 0.006 0.000 0.961 126 T HN 0.140 nan 8.240 nan 0.000 0.490 127 Q N 1.853 121.658 119.800 0.008 0.000 2.290 127 Q HA -0.176 4.164 4.340 -0.000 0.000 0.211 127 Q C 0.894 176.904 176.000 0.016 0.000 0.991 127 Q CA 1.468 57.278 55.803 0.011 0.000 0.893 127 Q CB -0.122 28.624 28.738 0.014 0.000 0.913 127 Q HN 0.816 nan 8.270 nan 0.000 0.428 128 T N -1.754 112.809 114.554 0.015 0.000 3.326 128 T HA 0.484 4.834 4.350 -0.000 0.000 0.274 128 T C -0.702 174.006 174.700 0.013 0.000 1.608 128 T CA -0.617 61.494 62.100 0.018 0.000 1.433 128 T CB 0.623 69.498 68.868 0.011 0.000 1.034 128 T HN 0.297 nan 8.240 nan 0.000 0.694 129 E N 1.517 121.725 120.200 0.013 0.000 2.431 129 E HA 0.479 4.829 4.350 -0.000 0.000 0.287 129 E C -1.945 174.661 176.600 0.011 0.000 1.032 129 E CA -0.831 55.577 56.400 0.013 0.000 0.839 129 E CB 1.592 31.299 29.700 0.012 0.000 1.218 129 E HN 0.497 nan 8.360 nan 0.000 0.424 130 I N 3.160 123.739 120.570 0.016 0.000 2.619 130 I HA 0.507 4.677 4.170 -0.000 0.000 0.292 130 I C -0.900 175.231 176.117 0.023 0.000 1.100 130 I CA -1.152 60.156 61.300 0.013 0.000 1.043 130 I CB 2.126 40.130 38.000 0.006 0.000 1.239 130 I HN 0.393 nan 8.210 nan 0.000 0.420 131 V N 4.669 124.592 119.914 0.016 0.000 2.612 131 V HA 0.656 4.776 4.120 -0.000 0.000 0.301 131 V C -0.864 175.240 176.094 0.016 0.000 1.059 131 V CA -0.747 61.566 62.300 0.022 0.000 0.886 131 V CB 1.539 33.374 31.823 0.019 0.000 1.007 131 V HN 0.635 nan 8.190 nan 0.000 0.426 132 L N 1.467 122.704 121.223 0.023 0.000 2.346 132 L HA 0.819 5.159 4.340 -0.000 0.000 0.276 132 L C -0.370 176.519 176.870 0.033 0.000 1.006 132 L CA -0.812 54.039 54.840 0.018 0.000 0.817 132 L CB 1.821 43.888 42.059 0.014 0.000 1.272 132 L HN 0.577 nan 8.230 nan 0.000 0.421 133 K N 2.516 122.933 120.400 0.027 0.000 2.339 133 K HA 0.749 5.069 4.320 -0.000 0.000 0.264 133 K C -0.105 176.523 176.600 0.047 0.000 0.986 133 K CA -0.444 55.867 56.287 0.039 0.000 0.866 133 K CB 2.085 34.595 32.500 0.016 0.000 1.103 133 K HN 0.911 nan 8.250 nan 0.000 0.441 134 G N 0.324 109.180 108.800 0.094 0.000 3.140 134 G HA2 0.599 4.559 3.960 -0.000 0.000 0.271 134 G HA3 0.599 4.559 3.960 -0.000 0.000 0.271 134 G C -0.372 174.613 174.900 0.143 0.000 1.370 134 G CA -0.553 44.613 45.100 0.109 0.000 1.014 134 G HN 0.500 nan 8.290 nan 0.000 0.541 135 A N -1.435 121.482 122.820 0.162 0.000 2.390 135 A HA 0.408 4.728 4.320 -0.000 0.000 0.225 135 A C 0.269 178.046 177.584 0.321 0.000 1.232 135 A CA 0.355 52.478 52.037 0.144 0.000 0.964 135 A CB 0.456 19.488 19.000 0.053 0.000 1.064 135 A HN 0.427 nan 8.150 nan 0.000 0.525 136 D N 0.331 120.902 120.400 0.285 0.000 2.414 136 D HA 0.200 4.840 4.640 -0.000 0.000 0.232 136 D C 0.680 176.978 176.300 -0.004 0.000 1.070 136 D CA -0.281 53.829 54.000 0.182 0.000 0.839 136 D CB 1.340 42.184 40.800 0.073 0.000 1.079 136 D HN 0.195 nan 8.370 nan 0.000 0.521 137 K N 2.943 123.126 120.400 -0.362 0.000 2.113 137 K HA -0.200 4.120 4.320 -0.000 0.000 0.208 137 K C 1.593 177.965 176.600 -0.379 0.000 1.047 137 K CA 1.193 56.948 56.287 -0.886 0.000 0.928 137 K CB 0.260 32.075 32.500 -1.142 0.000 0.716 137 K HN 0.461 nan 8.250 nan 0.000 0.446 138 Q N 0.732 120.404 119.800 -0.213 0.000 1.917 138 Q HA -0.147 4.193 4.340 -0.000 0.000 0.205 138 Q C 2.119 178.072 176.000 -0.079 0.000 0.988 138 Q CA 2.042 57.771 55.803 -0.124 0.000 0.851 138 Q CB -0.456 28.236 28.738 -0.076 0.000 0.916 138 Q HN 0.201 nan 8.270 nan 0.000 0.424 139 V N 2.220 122.108 119.914 -0.043 0.000 2.233 139 V HA -0.356 3.764 4.120 -0.000 0.000 0.252 139 V C 2.637 178.725 176.094 -0.010 0.000 1.063 139 V CA 2.494 64.787 62.300 -0.011 0.000 1.032 139 V CB -1.257 30.570 31.823 0.006 0.000 0.645 139 V HN 0.628 nan 8.190 nan 0.000 0.446 140 I N 0.623 121.179 120.570 -0.023 0.000 2.194 140 I HA -0.096 4.074 4.170 -0.000 0.000 0.246 140 I C 2.383 178.487 176.117 -0.021 0.000 1.093 140 I CA 2.340 63.631 61.300 -0.014 0.000 1.355 140 I CB -1.570 36.425 38.000 -0.008 0.000 1.046 140 I HN 0.163 nan 8.210 nan 0.000 0.413 141 G N -0.398 108.357 108.800 -0.075 0.000 2.448 141 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.219 141 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.219 141 G C 1.567 176.478 174.900 0.018 0.000 1.127 141 G CA 1.006 46.061 45.100 -0.074 0.000 0.766 141 G HN 0.514 nan 8.290 nan 0.000 0.552 142 Q N 0.785 120.597 119.800 0.021 0.000 1.946 142 Q HA -0.090 4.250 4.340 -0.000 0.000 0.199 142 Q C 2.793 178.855 176.000 0.104 0.000 0.979 142 Q CA 2.437 58.274 55.803 0.057 0.000 0.834 142 Q CB -0.805 27.955 28.738 0.037 0.000 0.899 142 Q HN 0.436 nan 8.270 nan 0.000 0.431 143 V N -0.608 119.365 119.914 0.099 0.000 2.453 143 V HA -0.210 3.910 4.120 -0.000 0.000 0.252 143 V C 2.120 178.320 176.094 0.176 0.000 1.068 143 V CA 1.983 64.373 62.300 0.149 0.000 1.070 143 V CB -1.830 30.034 31.823 0.068 0.000 0.664 143 V HN 0.418 nan 8.190 nan 0.000 0.461 144 A N 1.201 124.119 122.820 0.163 0.000 1.841 144 A HA -0.065 4.255 4.320 -0.000 0.000 0.216 144 A C 2.614 180.362 177.584 0.273 0.000 1.199 144 A CA 3.218 55.407 52.037 0.254 0.000 0.621 144 A CB -1.460 17.727 19.000 0.312 0.000 0.835 144 A HN 1.055 nan 8.150 nan 0.000 0.445 145 A N -0.252 122.748 122.820 0.300 0.000 1.873 145 A HA -0.277 4.043 4.320 -0.000 0.000 0.218 145 A C 1.829 179.468 177.584 0.092 0.000 1.193 145 A CA 2.037 54.166 52.037 0.153 0.000 0.629 145 A CB -0.968 18.142 19.000 0.183 0.000 0.826 145 A HN 0.571 nan 8.150 nan 0.000 0.447 146 D N -0.174 120.309 120.400 0.138 0.000 2.157 146 D HA -0.206 4.434 4.640 -0.000 0.000 0.191 146 D C 1.951 178.375 176.300 0.206 0.000 1.004 146 D CA 1.687 55.776 54.000 0.149 0.000 0.854 146 D CB -0.307 40.607 40.800 0.189 0.000 0.936 146 D HN 0.481 nan 8.370 nan 0.000 0.446 147 L N 0.530 121.851 121.223 0.165 0.000 1.955 147 L HA -0.216 4.124 4.340 -0.000 0.000 0.213 147 L C 2.440 179.325 176.870 0.025 0.000 1.072 147 L CA 1.583 56.443 54.840 0.033 0.000 0.755 147 L CB -0.357 41.731 42.059 0.049 0.000 0.888 147 L HN 0.044 nan 8.230 nan 0.000 0.432 148 R N 0.868 121.361 120.500 -0.012 0.000 2.328 148 R HA 0.002 4.342 4.340 -0.000 0.000 0.207 148 R C 1.567 177.876 176.300 0.016 0.000 1.056 148 R CA 1.025 57.090 56.100 -0.058 0.000 1.016 148 R CB -1.138 29.000 30.300 -0.270 0.000 0.872 148 R HN 0.236 nan 8.270 nan 0.000 0.471 149 A N -0.116 122.762 122.820 0.096 0.000 2.235 149 A HA 0.061 4.381 4.320 -0.000 0.000 0.208 149 A C 0.541 178.177 177.584 0.087 0.000 1.172 149 A CA 0.185 52.264 52.037 0.070 0.000 0.786 149 A CB -0.556 18.467 19.000 0.038 0.000 0.804 149 A HN 0.370 nan 8.150 nan 0.000 0.479 150 Y N -1.705 118.551 120.300 -0.074 0.000 2.490 150 Y HA 0.286 4.836 4.550 -0.000 0.000 0.281 150 Y C 2.000 177.936 175.900 0.060 0.000 1.174 150 Y CA 0.515 58.551 58.100 -0.105 0.000 1.295 150 Y CB 0.304 38.601 38.460 -0.272 0.000 1.062 150 Y HN 0.343 nan 8.280 nan 0.000 0.522 151 R N -1.231 119.395 120.500 0.211 0.000 4.335 151 R HA 0.185 4.525 4.340 -0.000 0.000 0.050 151 R C -0.757 175.621 176.300 0.130 0.000 0.766 151 R CA 0.075 56.309 56.100 0.223 0.000 2.101 151 R CB 0.242 30.703 30.300 0.268 0.000 1.383 151 R HN -0.029 nan 8.270 nan 0.000 0.441 152 R N 0.345 120.895 120.500 0.084 0.000 1.238 152 R HA -0.095 4.245 4.340 -0.000 0.000 0.414 152 R C -2.821 173.500 176.300 0.036 0.000 1.344 152 R CA 0.575 56.689 56.100 0.023 0.000 1.242 152 R CB -0.854 29.447 30.300 0.000 0.000 3.546 152 R HN 0.190 nan 8.270 nan 0.000 0.491 153 P HA -0.017 nan 4.420 nan 0.000 0.264 153 P C -0.663 176.633 177.300 -0.005 0.000 1.179 153 P CA 0.310 63.414 63.100 0.007 0.000 0.763 153 P CB 0.478 32.170 31.700 -0.014 0.000 0.806 154 E N 4.975 125.176 120.200 0.002 0.000 2.166 154 E HA 0.237 4.586 4.350 -0.000 0.000 0.275 154 E C -2.486 174.045 176.600 -0.114 0.000 0.941 154 E CA -2.656 53.725 56.400 -0.031 0.000 0.784 154 E CB 1.244 30.982 29.700 0.063 0.000 1.115 154 E HN 0.193 nan 8.360 nan 0.000 0.399 155 P HA 0.023 nan 4.420 nan 0.000 0.301 155 P C -0.797 176.192 177.300 -0.518 0.000 1.560 155 P CA 0.856 63.732 63.100 -0.374 0.000 0.784 155 P CB -0.729 30.714 31.700 -0.429 0.000 1.715 156 Y N -2.585 117.716 120.300 0.001 0.000 2.459 156 Y HA 0.250 4.800 4.550 -0.000 0.000 0.271 156 Y C 1.853 177.750 175.900 -0.005 0.000 1.063 156 Y CA -0.235 57.864 58.100 -0.001 0.000 1.216 156 Y CB 0.744 39.204 38.460 0.001 0.000 1.335 156 Y HN -0.198 nan 8.280 nan 0.000 0.550 157 K N -1.125 119.343 120.400 0.113 0.000 2.948 157 K HA 0.338 4.658 4.320 -0.000 0.000 0.182 157 K C 1.007 177.614 176.600 0.013 0.000 1.750 157 K CA 1.091 57.412 56.287 0.056 0.000 1.390 157 K CB 0.838 33.369 32.500 0.052 0.000 1.986 157 K HN 0.070 nan 8.250 nan 0.000 0.628 158 G N 1.532 110.336 108.800 0.007 0.000 2.194 158 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.236 158 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.236 158 G C -0.567 174.321 174.900 -0.021 0.000 0.987 158 G CA 0.352 45.444 45.100 -0.013 0.000 0.635 158 G HN 0.178 nan 8.290 nan 0.000 0.520 159 K N 0.638 121.019 120.400 -0.031 0.000 2.518 159 K HA 0.433 4.753 4.320 -0.000 0.000 0.276 159 K C 0.872 177.481 176.600 0.014 0.000 0.974 159 K CA 0.903 57.135 56.287 -0.092 0.000 0.986 159 K CB 0.353 32.777 32.500 -0.126 0.000 0.901 159 K HN 1.675 nan 8.250 nan 0.000 0.497 160 G N -0.389 108.430 108.800 0.030 0.000 2.459 160 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.685 160 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.685 160 G C -0.984 173.985 174.900 0.114 0.000 1.303 160 G CA -1.026 44.203 45.100 0.216 0.000 0.907 160 G HN 0.387 nan 8.290 nan 0.000 0.632 161 V N 2.539 122.527 119.914 0.123 0.000 2.479 161 V HA 0.615 4.735 4.120 -0.000 0.000 0.281 161 V C 0.785 176.855 176.094 -0.040 0.000 1.031 161 V CA 0.560 62.883 62.300 0.039 0.000 1.038 161 V CB 0.724 32.561 31.823 0.023 0.000 0.981 161 V HN 1.137 nan 8.190 nan 0.000 0.478 162 R N 4.303 124.765 120.500 -0.062 0.000 2.707 162 R HA 0.283 4.623 4.340 -0.000 0.000 0.272 162 R C -1.539 174.722 176.300 -0.064 0.000 1.011 162 R CA -0.927 55.093 56.100 -0.134 0.000 0.893 162 R CB 0.775 31.036 30.300 -0.065 0.000 1.233 162 R HN 0.394 nan 8.270 nan 0.000 0.464 163 Y N 1.988 122.299 120.300 0.018 0.000 2.846 163 Y HA -0.018 4.532 4.550 -0.000 0.000 0.352 163 Y C 1.916 177.820 175.900 0.008 0.000 1.298 163 Y CA 1.115 59.222 58.100 0.011 0.000 1.634 163 Y CB -0.244 38.221 38.460 0.007 0.000 1.214 163 Y HN 0.853 nan 8.280 nan 0.000 0.529 164 A N 2.608 125.527 122.820 0.165 0.000 2.067 164 A HA -0.279 4.041 4.320 -0.000 0.000 0.224 164 A C 0.984 178.614 177.584 0.076 0.000 1.172 164 A CA 2.068 54.159 52.037 0.090 0.000 0.662 164 A CB -0.505 18.536 19.000 0.068 0.000 0.814 164 A HN 0.745 nan 8.150 nan 0.000 0.468 165 D N -0.826 119.630 120.400 0.094 0.000 2.458 165 D HA 0.392 5.032 4.640 -0.000 0.000 0.258 165 D C 0.175 176.522 176.300 0.079 0.000 1.134 165 D CA -0.266 53.771 54.000 0.061 0.000 0.915 165 D CB 0.485 41.302 40.800 0.029 0.000 1.028 165 D HN 0.422 nan 8.370 nan 0.000 0.508 166 E N 1.636 121.879 120.200 0.072 0.000 2.334 166 E HA 0.311 4.661 4.350 -0.000 0.000 0.200 166 E C -0.136 176.488 176.600 0.039 0.000 0.855 166 E CA -0.314 56.129 56.400 0.072 0.000 0.882 166 E CB 0.027 29.786 29.700 0.098 0.000 1.993 166 E HN 0.114 nan 8.360 nan 0.000 0.412 167 V N -2.223 117.710 119.914 0.031 0.000 3.430 167 V HA 0.417 4.537 4.120 -0.000 0.000 0.211 167 V C 0.763 176.860 176.094 0.006 0.000 1.173 167 V CA 0.368 62.677 62.300 0.015 0.000 1.310 167 V CB -0.707 31.122 31.823 0.010 0.000 1.361 167 V HN 0.642 nan 8.190 nan 0.000 0.512 168 V N 1.468 121.381 119.914 -0.001 0.000 5.149 168 V HA -0.185 3.935 4.120 -0.000 0.000 0.365 168 V C 1.451 177.533 176.094 -0.020 0.000 0.607 168 V CA 0.892 63.183 62.300 -0.014 0.000 1.433 168 V CB -2.158 29.659 31.823 -0.010 0.000 1.723 168 V HN 0.713 nan 8.190 nan 0.000 0.491 169 R N 1.741 122.225 120.500 -0.027 0.000 2.082 169 R HA 0.076 4.416 4.340 -0.000 0.000 0.228 169 R C 1.136 177.414 176.300 -0.035 0.000 1.140 169 R CA 1.737 57.820 56.100 -0.028 0.000 0.920 169 R CB -0.093 30.188 30.300 -0.032 0.000 0.828 169 R HN 1.588 nan 8.270 nan 0.000 0.430 170 T N -0.881 113.634 114.554 -0.066 0.000 0.542 170 T HA -0.142 4.208 4.350 -0.000 0.000 0.774 170 T C -0.705 173.968 174.700 -0.046 0.000 0.992 170 T CA 0.231 62.280 62.100 -0.085 0.000 4.076 170 T CB -0.261 68.583 68.868 -0.040 0.000 2.303 170 T HN 0.126 nan 8.240 nan 0.000 0.398 171 K N 2.399 122.770 120.400 -0.048 0.000 2.331 171 K HA 0.558 4.878 4.320 -0.000 0.000 0.238 171 K C 0.800 177.487 176.600 0.144 0.000 1.058 171 K CA -0.744 55.563 56.287 0.034 0.000 0.871 171 K CB 1.374 33.887 32.500 0.023 0.000 1.292 171 K HN 0.986 nan 8.250 nan 0.000 0.470 172 E N 0.031 120.305 120.200 0.123 0.000 2.369 172 E HA 0.466 4.816 4.350 -0.000 0.000 0.255 172 E C -0.532 176.161 176.600 0.156 0.000 1.172 172 E CA -0.855 55.617 56.400 0.121 0.000 0.932 172 E CB 0.553 30.290 29.700 0.063 0.000 1.040 172 E HN 0.478 nan 8.360 nan 0.000 0.454 173 A N 1.276 124.131 122.820 0.058 0.000 2.331 173 A HA 0.128 4.448 4.320 -0.000 0.000 0.283 173 A C 0.153 177.733 177.584 -0.007 0.000 1.142 173 A CA -0.602 51.415 52.037 -0.035 0.000 0.812 173 A CB 0.439 19.363 19.000 -0.127 0.000 1.074 173 A HN 0.626 nan 8.150 nan 0.000 0.497 174 K N 2.996 123.392 120.400 -0.007 0.000 2.163 174 K HA -0.005 4.315 4.320 -0.000 0.000 0.267 174 K C -0.605 175.987 176.600 -0.014 0.000 1.098 174 K CA 0.107 56.396 56.287 0.004 0.000 1.062 174 K CB 0.037 32.543 32.500 0.010 0.000 1.033 174 K HN 0.402 nan 8.250 nan 0.000 0.396 175 K N 4.293 124.688 120.400 -0.008 0.000 2.312 175 K HA 0.142 4.462 4.320 -0.000 0.000 0.287 175 K C 0.072 176.667 176.600 -0.008 0.000 1.062 175 K CA -0.098 56.182 56.287 -0.012 0.000 0.934 175 K CB 1.155 33.649 32.500 -0.008 0.000 1.027 175 K HN 0.497 nan 8.250 nan 0.000 0.478 176 K N 0.000 120.394 120.400 -0.011 0.000 2.780 176 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 176 K CA 0.000 56.282 56.287 -0.008 0.000 0.838 176 K CB 0.000 32.494 32.500 -0.010 0.000 1.064 176 K HN 0.000 nan 8.250 nan 0.000 0.543