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 3ofr_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 0.000 174.503 174.600 -0.162 0.000 1.055 1 S CA 0.000 57.914 58.200 -0.477 0.000 1.107 1 S CB 0.000 62.784 63.200 -0.693 0.000 0.593 2 R N -0.536 119.880 120.500 -0.140 0.000 1.384 2 R HA -0.216 4.124 4.340 0.000 0.000 0.053 2 R C 1.359 177.651 176.300 -0.013 0.000 0.951 2 R CA 2.210 58.270 56.100 -0.066 0.000 1.970 2 R CB -2.113 28.146 30.300 -0.068 0.000 0.294 2 R HN 0.832 nan 8.270 nan 0.000 0.723 3 V N -0.362 119.553 119.914 0.003 0.000 3.085 3 V HA 0.335 4.455 4.120 0.000 0.000 0.245 3 V C 2.032 178.163 176.094 0.062 0.000 1.114 3 V CA 1.950 64.262 62.300 0.021 0.000 1.108 3 V CB 0.382 32.204 31.823 -0.002 0.000 0.798 3 V HN 0.483 nan 8.190 nan 0.000 0.471 4 A N 0.050 122.941 122.820 0.117 0.000 1.930 4 A HA 0.021 4.341 4.320 0.000 0.000 0.215 4 A C 2.113 179.893 177.584 0.326 0.000 1.176 4 A CA 1.242 53.417 52.037 0.230 0.000 0.632 4 A CB -0.384 18.848 19.000 0.386 0.000 0.819 4 A HN 0.524 nan 8.150 nan 0.000 0.445 5 K N 0.355 120.905 120.400 0.250 0.000 2.442 5 K HA 0.121 4.441 4.320 0.000 0.000 0.198 5 K C 0.958 177.652 176.600 0.157 0.000 1.042 5 K CA 0.490 56.905 56.287 0.212 0.000 0.958 5 K CB -0.394 32.145 32.500 0.065 0.000 0.766 5 K HN 0.480 nan 8.250 nan 0.000 0.474 6 A N 3.099 126.004 122.820 0.142 0.000 2.346 6 A HA 0.190 4.510 4.320 0.000 0.000 0.252 6 A C -1.671 176.013 177.584 0.167 0.000 1.089 6 A CA -1.022 51.086 52.037 0.119 0.000 0.797 6 A CB 0.023 19.075 19.000 0.086 0.000 1.047 6 A HN -0.018 nan 8.150 nan 0.000 0.494 7 P HA 0.430 nan 4.420 nan 0.000 0.337 7 P C 0.414 177.809 177.300 0.159 0.000 1.404 7 P CA 0.605 63.774 63.100 0.115 0.000 0.864 7 P CB 0.841 32.582 31.700 0.068 0.000 2.124 8 V N -3.240 116.737 119.914 0.105 0.000 4.671 8 V HA 0.073 4.193 4.120 0.000 0.000 0.141 8 V C 0.032 176.160 176.094 0.056 0.000 1.346 8 V CA 0.700 63.066 62.300 0.111 0.000 0.938 8 V CB 0.177 32.109 31.823 0.182 0.000 1.034 8 V HN 0.349 nan 8.190 nan 0.000 0.635 9 V N 1.451 121.384 119.914 0.032 0.000 3.456 9 V HA -0.120 4.000 4.120 0.000 0.000 0.495 9 V C -0.675 175.426 176.094 0.012 0.000 0.682 9 V CA 0.801 63.112 62.300 0.019 0.000 2.042 9 V CB 0.025 31.861 31.823 0.022 0.000 2.479 9 V HN 1.809 nan 8.190 nan 0.000 0.506 10 V N 7.059 126.978 119.914 0.008 0.000 2.275 10 V HA 0.751 4.871 4.120 0.000 0.000 0.272 10 V C -1.556 174.549 176.094 0.018 0.000 1.028 10 V CA -1.669 60.634 62.300 0.005 0.000 0.810 10 V CB 1.234 33.048 31.823 -0.015 0.000 1.043 10 V HN 0.860 nan 8.190 nan 0.000 0.453 11 P HA 0.137 nan 4.420 nan 0.000 0.266 11 P C 0.430 177.739 177.300 0.015 0.000 1.186 11 P CA 0.693 63.799 63.100 0.009 0.000 0.767 11 P CB 0.403 32.103 31.700 0.000 0.000 0.820 12 A N 2.350 125.179 122.820 0.015 0.000 2.540 12 A HA 0.401 4.721 4.320 0.000 0.000 0.239 12 A C 1.557 179.148 177.584 0.012 0.000 1.061 12 A CA 0.998 53.045 52.037 0.016 0.000 0.758 12 A CB -1.146 17.861 19.000 0.012 0.000 0.991 12 A HN 0.865 nan 8.150 nan 0.000 0.502 13 G N 0.473 109.282 108.800 0.016 0.000 2.424 13 G HA2 -0.090 3.870 3.960 0.000 0.000 0.207 13 G HA3 -0.090 3.870 3.960 0.000 0.000 0.207 13 G C 0.645 175.555 174.900 0.016 0.000 1.061 13 G CA 0.354 45.461 45.100 0.013 0.000 0.657 13 G HN 2.330 nan 8.290 nan 0.000 0.508 14 V N 1.224 121.149 119.914 0.017 0.000 2.811 14 V HA 0.570 4.690 4.120 0.000 0.000 0.302 14 V C 1.323 177.438 176.094 0.034 0.000 1.063 14 V CA 0.721 63.033 62.300 0.019 0.000 1.088 14 V CB 1.531 33.361 31.823 0.012 0.000 0.982 14 V HN 0.603 nan 8.190 nan 0.000 0.485 15 D N 2.733 123.154 120.400 0.035 0.000 2.278 15 D HA 0.007 4.647 4.640 0.000 0.000 0.228 15 D C 0.311 176.658 176.300 0.078 0.000 1.020 15 D CA 1.028 55.060 54.000 0.053 0.000 0.922 15 D CB -0.019 40.806 40.800 0.041 0.000 1.051 15 D HN 1.035 nan 8.370 nan 0.000 0.452 16 V N 0.562 120.501 119.914 0.041 0.000 3.365 16 V HA -0.156 3.964 4.120 0.000 0.000 0.467 16 V C -0.393 175.746 176.094 0.075 0.000 0.682 16 V CA 0.280 62.589 62.300 0.014 0.000 1.992 16 V CB -1.488 30.263 31.823 -0.120 0.000 2.445 16 V HN 0.576 nan 8.190 nan 0.000 0.497 17 K N 5.254 125.683 120.400 0.048 0.000 2.624 17 K HA 0.563 4.883 4.320 0.000 0.000 0.200 17 K C -0.129 176.495 176.600 0.041 0.000 1.036 17 K CA -0.659 55.661 56.287 0.055 0.000 1.029 17 K CB 1.088 33.612 32.500 0.040 0.000 1.317 17 K HN 0.758 nan 8.250 nan 0.000 0.555 18 I N 2.103 122.700 120.570 0.046 0.000 2.533 18 I HA 0.175 4.345 4.170 0.000 0.000 0.284 18 I C -0.757 175.376 176.117 0.027 0.000 1.109 18 I CA 0.011 61.328 61.300 0.030 0.000 1.412 18 I CB 0.493 38.506 38.000 0.022 0.000 1.396 18 I HN 0.483 nan 8.210 nan 0.000 0.543 19 N N 5.745 124.457 118.700 0.020 0.000 2.851 19 N HA 0.377 5.117 4.740 0.000 0.000 0.248 19 N C 0.298 175.815 175.510 0.012 0.000 1.221 19 N CA 0.581 53.640 53.050 0.016 0.000 0.847 19 N CB 0.852 39.348 38.487 0.015 0.000 1.150 19 N HN 1.053 nan 8.380 nan 0.000 0.507 20 G N 2.451 111.258 108.800 0.011 0.000 4.610 20 G HA2 -0.377 3.583 3.960 0.000 0.000 0.323 20 G HA3 -0.377 3.583 3.960 0.000 0.000 0.323 20 G C 0.546 175.450 174.900 0.006 0.000 1.377 20 G CA 0.746 45.850 45.100 0.008 0.000 1.023 20 G HN 0.544 nan 8.290 nan 0.000 0.755 21 Q N -0.163 119.641 119.800 0.005 0.000 2.139 21 Q HA 0.564 4.904 4.340 0.000 0.000 0.219 21 Q C -0.061 175.944 176.000 0.007 0.000 0.805 21 Q CA 0.392 56.196 55.803 0.002 0.000 1.024 21 Q CB 1.225 29.958 28.738 -0.007 0.000 1.163 21 Q HN 0.613 nan 8.270 nan 0.000 0.485 22 V N 1.916 121.837 119.914 0.012 0.000 2.266 22 V HA 0.341 4.461 4.120 0.000 0.000 0.266 22 V C -0.395 175.711 176.094 0.020 0.000 1.036 22 V CA -0.813 61.495 62.300 0.014 0.000 0.828 22 V CB 0.359 32.189 31.823 0.011 0.000 1.081 22 V HN 0.162 nan 8.190 nan 0.000 0.449 23 I N 3.023 123.609 120.570 0.027 0.000 2.752 23 I HA 0.234 4.404 4.170 0.000 0.000 0.287 23 I C 0.907 177.039 176.117 0.026 0.000 1.188 23 I CA 1.358 62.676 61.300 0.030 0.000 1.427 23 I CB 0.533 38.561 38.000 0.048 0.000 1.365 23 I HN 0.447 nan 8.210 nan 0.000 0.585 24 T N 6.736 121.304 114.554 0.024 0.000 2.893 24 T HA 0.708 5.058 4.350 0.000 0.000 0.293 24 T C -0.311 174.403 174.700 0.023 0.000 1.027 24 T CA -0.372 61.742 62.100 0.023 0.000 0.988 24 T CB 1.216 70.097 68.868 0.022 0.000 1.043 24 T HN 0.301 nan 8.240 nan 0.000 0.461 25 I N 3.727 124.311 120.570 0.025 0.000 2.595 25 I HA 0.277 4.447 4.170 0.000 0.000 0.276 25 I C -0.419 175.713 176.117 0.025 0.000 1.109 25 I CA -0.848 60.466 61.300 0.023 0.000 1.084 25 I CB 1.225 39.240 38.000 0.026 0.000 1.206 25 I HN 0.510 nan 8.210 nan 0.000 0.486 26 K N 4.242 124.656 120.400 0.022 0.000 2.367 26 K HA 0.814 5.134 4.320 0.000 0.000 0.263 26 K C -0.267 176.344 176.600 0.017 0.000 1.000 26 K CA -0.525 55.775 56.287 0.021 0.000 0.891 26 K CB 2.454 34.965 32.500 0.020 0.000 1.117 26 K HN 0.498 nan 8.250 nan 0.000 0.443 27 G N 1.724 110.533 108.800 0.014 0.000 3.209 27 G HA2 0.168 4.128 3.960 0.000 0.000 0.236 27 G HA3 0.168 4.128 3.960 0.000 0.000 0.236 27 G C 0.125 175.029 174.900 0.006 0.000 1.329 27 G CA -0.831 44.275 45.100 0.009 0.000 1.015 27 G HN 0.675 nan 8.290 nan 0.000 0.571 28 K N -0.102 120.299 120.400 0.001 0.000 2.057 28 K HA -0.317 4.003 4.320 0.000 0.000 0.230 28 K C 1.539 178.140 176.600 0.002 0.000 0.885 28 K CA 2.690 58.976 56.287 -0.001 0.000 1.000 28 K CB -0.730 31.766 32.500 -0.007 0.000 0.664 28 K HN 0.719 nan 8.250 nan 0.000 0.621 29 N N -1.971 116.729 118.700 0.001 0.000 2.577 29 N HA 0.268 5.008 4.740 0.000 0.000 0.296 29 N C -0.375 175.144 175.510 0.014 0.000 1.357 29 N CA 0.044 53.098 53.050 0.007 0.000 0.896 29 N CB 0.051 38.543 38.487 0.007 0.000 1.102 29 N HN 0.532 nan 8.380 nan 0.000 0.506 30 G N -0.217 108.597 108.800 0.023 0.000 2.920 30 G HA2 -0.239 3.721 3.960 0.000 0.000 0.210 30 G HA3 -0.239 3.721 3.960 0.000 0.000 0.210 30 G C -0.378 174.540 174.900 0.030 0.000 0.806 30 G CA 0.260 45.380 45.100 0.034 0.000 0.853 30 G HN 0.943 nan 8.290 nan 0.000 0.333 31 E N 2.744 122.962 120.200 0.030 0.000 2.126 31 E HA 0.241 4.591 4.350 0.000 0.000 0.261 31 E C 1.665 178.281 176.600 0.026 0.000 1.180 31 E CA 0.642 57.057 56.400 0.024 0.000 1.055 31 E CB -0.548 29.165 29.700 0.022 0.000 1.088 31 E HN 1.130 nan 8.360 nan 0.000 0.444 32 L N 1.770 123.008 121.223 0.025 0.000 4.438 32 L HA -0.478 3.862 4.340 0.000 0.000 0.053 32 L C 0.535 177.424 176.870 0.032 0.000 3.682 32 L CA 2.672 57.527 54.840 0.025 0.000 1.233 32 L CB -2.581 39.490 42.059 0.021 0.000 3.182 32 L HN 1.159 nan 8.230 nan 0.000 0.885 33 T N -2.428 112.144 114.554 0.030 0.000 0.575 33 T HA 0.111 4.461 4.350 0.000 0.000 0.770 33 T C -0.698 174.019 174.700 0.028 0.000 0.992 33 T CA 0.111 62.230 62.100 0.032 0.000 4.059 33 T CB -0.701 68.194 68.868 0.045 0.000 2.293 33 T HN 1.247 nan 8.240 nan 0.000 0.396 34 R N 1.403 121.916 120.500 0.022 0.000 2.698 34 R HA 0.906 5.246 4.340 0.000 0.000 0.275 34 R C -0.483 175.826 176.300 0.015 0.000 1.001 34 R CA -0.603 55.509 56.100 0.020 0.000 0.896 34 R CB 1.263 31.573 30.300 0.017 0.000 1.218 34 R HN 1.056 nan 8.270 nan 0.000 0.462 35 T N -0.447 114.116 114.554 0.014 0.000 2.804 35 T HA 0.640 4.990 4.350 0.000 0.000 0.290 35 T C -0.491 174.212 174.700 0.005 0.000 1.099 35 T CA -1.018 61.086 62.100 0.007 0.000 1.011 35 T CB 1.442 70.313 68.868 0.005 0.000 1.291 35 T HN 0.252 nan 8.240 nan 0.000 0.523 36 L N 1.500 122.720 121.223 -0.004 0.000 2.354 36 L HA 0.587 4.927 4.340 0.000 0.000 0.269 36 L C -0.272 176.587 176.870 -0.019 0.000 1.005 36 L CA -0.758 54.077 54.840 -0.008 0.000 0.819 36 L CB 2.021 44.074 42.059 -0.011 0.000 1.311 36 L HN 0.697 nan 8.230 nan 0.000 0.423 37 N N 0.776 119.461 118.700 -0.025 0.000 2.123 37 N HA 0.439 5.179 4.740 0.000 0.000 0.202 37 N C 0.071 175.535 175.510 -0.077 0.000 1.383 37 N CA -0.007 53.017 53.050 -0.045 0.000 0.990 37 N CB 0.722 39.192 38.487 -0.027 0.000 1.258 37 N HN 0.721 nan 8.380 nan 0.000 0.335 38 D N -1.865 118.461 120.400 -0.122 0.000 1.831 38 D HA -0.036 4.604 4.640 0.000 0.000 0.046 38 D C -0.336 175.725 176.300 -0.398 0.000 1.453 38 D CA 0.034 53.921 54.000 -0.189 0.000 0.622 38 D CB -0.488 40.218 40.800 -0.157 0.000 3.230 38 D HN 0.323 nan 8.370 nan 0.000 0.191 39 A N 1.152 123.633 122.820 -0.566 0.000 2.734 39 A HA 0.568 4.888 4.320 0.000 0.000 0.279 39 A C 0.218 177.471 177.584 -0.552 0.000 1.386 39 A CA 0.220 51.579 52.037 -1.129 0.000 0.987 39 A CB -0.277 18.091 19.000 -1.052 0.000 1.041 39 A HN 0.633 nan 8.150 nan 0.000 0.569 40 V N 0.051 119.770 119.914 -0.325 0.000 2.668 40 V HA 0.547 4.667 4.120 0.000 0.000 0.304 40 V C -0.863 175.174 176.094 -0.094 0.000 1.071 40 V CA -0.603 61.594 62.300 -0.171 0.000 0.894 40 V CB 1.843 33.602 31.823 -0.107 0.000 1.008 40 V HN 0.633 nan 8.190 nan 0.000 0.425 41 E N 5.413 125.570 120.200 -0.071 0.000 2.214 41 E HA 0.717 5.067 4.350 0.000 0.000 0.274 41 E C -1.458 175.138 176.600 -0.008 0.000 0.977 41 E CA -0.689 55.689 56.400 -0.037 0.000 0.827 41 E CB 2.253 31.926 29.700 -0.044 0.000 1.130 41 E HN 0.794 nan 8.360 nan 0.000 0.394 42 V N 2.313 122.217 119.914 -0.018 0.000 2.864 42 V HA 0.597 4.717 4.120 0.000 0.000 0.314 42 V C -1.553 174.463 176.094 -0.129 0.000 1.073 42 V CA -0.704 61.540 62.300 -0.094 0.000 0.956 42 V CB 1.850 33.652 31.823 -0.036 0.000 1.023 42 V HN 0.826 nan 8.190 nan 0.000 0.435 43 K N 4.093 124.363 120.400 -0.217 0.000 2.507 43 K HA 0.403 4.723 4.320 0.000 0.000 0.251 43 K C -0.256 176.278 176.600 -0.111 0.000 0.943 43 K CA -0.759 55.456 56.287 -0.119 0.000 0.794 43 K CB 1.698 34.145 32.500 -0.088 0.000 1.188 43 K HN 0.855 nan 8.250 nan 0.000 0.428 44 H N 2.468 121.464 119.070 -0.124 0.000 3.342 44 H HA 0.196 4.752 4.556 0.000 0.000 0.313 44 H C 0.009 175.284 175.328 -0.088 0.000 1.025 44 H CA 1.755 57.740 56.048 -0.104 0.000 1.245 44 H CB 0.073 29.796 29.762 -0.064 0.000 1.720 44 H HN 0.829 nan 8.280 nan 0.000 0.952 45 A N 1.036 123.976 122.820 0.200 0.000 2.437 45 A HA -0.140 4.180 4.320 0.000 0.000 0.686 45 A C 0.338 177.977 177.584 0.092 0.000 0.152 45 A CA 1.256 53.318 52.037 0.041 0.000 0.079 45 A CB -1.330 17.676 19.000 0.010 0.000 3.971 45 A HN 1.106 nan 8.150 nan 0.000 0.548 46 D N -0.276 120.137 120.400 0.022 0.000 3.856 46 D HA -0.173 4.467 4.640 0.000 0.000 0.276 46 D C 0.094 176.440 176.300 0.077 0.000 2.073 46 D CA 1.218 55.239 54.000 0.034 0.000 1.163 46 D CB -0.519 40.300 40.800 0.033 0.000 0.937 46 D HN 0.926 nan 8.370 nan 0.000 1.140 47 N N 0.013 118.752 118.700 0.065 0.000 2.455 47 N HA 0.168 4.908 4.740 0.000 0.000 0.258 47 N C -0.275 175.275 175.510 0.066 0.000 1.158 47 N CA 0.707 53.806 53.050 0.081 0.000 0.893 47 N CB 0.161 38.675 38.487 0.046 0.000 1.173 47 N HN 0.499 nan 8.380 nan 0.000 0.503 48 T N -3.170 111.424 114.554 0.066 0.000 2.804 48 T HA 0.694 5.044 4.350 0.000 0.000 0.290 48 T C -0.725 173.924 174.700 -0.085 0.000 1.099 48 T CA -0.737 61.364 62.100 0.001 0.000 1.011 48 T CB 1.614 70.484 68.868 0.004 0.000 1.291 48 T HN -0.105 nan 8.240 nan 0.000 0.523 49 L N 1.191 122.337 121.223 -0.128 0.000 2.408 49 L HA 0.748 5.088 4.340 0.000 0.000 0.268 49 L C -0.638 175.971 176.870 -0.436 0.000 0.986 49 L CA -0.824 53.825 54.840 -0.319 0.000 0.820 49 L CB 2.645 44.531 42.059 -0.288 0.000 1.303 49 L HN 1.146 nan 8.230 nan 0.000 0.411 50 T N -0.849 113.274 114.554 -0.719 0.000 2.912 50 T HA 0.730 5.080 4.350 0.000 0.000 0.299 50 T C -0.871 173.376 174.700 -0.754 0.000 1.052 50 T CA -0.673 61.111 62.100 -0.527 0.000 0.996 50 T CB 1.556 70.323 68.868 -0.170 0.000 1.070 50 T HN 0.175 nan 8.240 nan 0.000 0.465 51 F N 0.164 120.126 119.950 0.019 0.000 2.576 51 F HA 0.863 5.390 4.527 0.000 0.000 0.313 51 F C 0.666 176.442 175.800 -0.039 0.000 1.078 51 F CA -0.796 57.197 58.000 -0.012 0.000 0.921 51 F CB 2.692 41.691 39.000 -0.003 0.000 1.232 51 F HN 1.095 nan 8.300 nan 0.000 0.459 52 G N 1.111 109.917 108.800 0.010 0.000 2.692 52 G HA2 0.668 4.628 3.960 0.000 0.000 0.291 52 G HA3 0.668 4.628 3.960 0.000 0.000 0.291 52 G C -3.178 171.471 174.900 -0.418 0.000 1.423 52 G CA -1.619 43.305 45.100 -0.292 0.000 0.843 52 G HN 0.284 nan 8.290 nan 0.000 0.486 53 P HA 0.290 nan 4.420 nan 0.000 0.321 53 P C -0.528 176.605 177.300 -0.278 0.000 1.338 53 P CA -0.036 62.700 63.100 -0.607 0.000 0.764 53 P CB 0.517 31.663 31.700 -0.924 0.000 1.641 54 R N -0.465 119.955 120.500 -0.132 0.000 3.090 54 R HA 0.197 4.537 4.340 0.000 0.000 0.264 54 R C -1.348 175.043 176.300 0.153 0.000 1.380 54 R CA -0.353 55.772 56.100 0.041 0.000 0.952 54 R CB -1.375 28.985 30.300 0.101 0.000 1.428 54 R HN 0.197 nan 8.270 nan 0.000 0.371 55 D N 1.148 121.573 120.400 0.041 0.000 2.461 55 D HA 0.307 4.947 4.640 0.000 0.000 0.231 55 D C 1.442 177.710 176.300 -0.053 0.000 1.208 55 D CA 2.686 56.693 54.000 0.011 0.000 0.879 55 D CB 0.561 41.357 40.800 -0.006 0.000 1.220 55 D HN 0.736 nan 8.370 nan 0.000 0.480 56 G N 0.522 109.267 108.800 -0.092 0.000 2.363 56 G HA2 -0.303 3.657 3.960 0.000 0.000 0.238 56 G HA3 -0.303 3.657 3.960 0.000 0.000 0.238 56 G C 0.153 174.903 174.900 -0.251 0.000 1.062 56 G CA 0.341 45.313 45.100 -0.213 0.000 0.629 56 G HN 0.500 nan 8.290 nan 0.000 0.514 57 Y N 0.785 121.070 120.300 -0.024 0.000 2.313 57 Y HA 0.560 5.110 4.550 0.000 0.000 0.332 57 Y C 1.359 177.250 175.900 -0.014 0.000 1.071 57 Y CA -0.059 58.027 58.100 -0.023 0.000 1.169 57 Y CB 1.793 40.229 38.460 -0.040 0.000 1.192 57 Y HN 0.246 nan 8.280 nan 0.000 0.487 58 A N 1.699 124.616 122.820 0.161 0.000 2.147 58 A HA 0.014 4.334 4.320 0.000 0.000 0.211 58 A C 1.093 178.745 177.584 0.114 0.000 1.160 58 A CA 0.685 52.788 52.037 0.110 0.000 0.781 58 A CB -0.187 18.861 19.000 0.079 0.000 0.842 58 A HN 0.843 nan 8.150 nan 0.000 0.475 59 D N 0.629 121.095 120.400 0.109 0.000 2.162 59 D HA 0.191 4.831 4.640 0.000 0.000 0.205 59 D C 1.456 177.804 176.300 0.079 0.000 0.964 59 D CA 0.759 54.808 54.000 0.083 0.000 0.847 59 D CB -0.714 40.113 40.800 0.045 0.000 0.988 59 D HN 0.377 nan 8.370 nan 0.000 0.480 60 G N -0.743 108.062 108.800 0.009 0.000 2.368 60 G HA2 -0.090 3.870 3.960 0.000 0.000 0.247 60 G HA3 -0.090 3.870 3.960 0.000 0.000 0.247 60 G C -0.064 174.819 174.900 -0.028 0.000 0.855 60 G CA 0.708 45.741 45.100 -0.112 0.000 0.943 60 G HN 0.564 nan 8.290 nan 0.000 0.374 61 W N -0.346 120.963 121.300 0.014 0.000 0.202 61 W HA -0.336 4.324 4.660 0.000 0.000 0.213 61 W C 2.415 178.929 176.519 -0.008 0.000 0.910 61 W CA 1.025 58.377 57.345 0.011 0.000 0.323 61 W CB -1.626 27.845 29.460 0.017 0.000 1.902 61 W HN 0.956 nan 8.180 nan 0.000 1.083 62 A N 0.113 123.095 122.820 0.269 0.000 1.863 62 A HA -0.353 3.967 4.320 0.000 0.000 0.218 62 A C 1.637 179.262 177.584 0.068 0.000 1.233 62 A CA 2.791 54.903 52.037 0.125 0.000 0.655 62 A CB -1.265 17.788 19.000 0.089 0.000 0.839 62 A HN 0.533 nan 8.150 nan 0.000 0.454 63 Q N -0.785 119.033 119.800 0.031 0.000 2.096 63 Q HA -0.163 4.177 4.340 0.000 0.000 0.204 63 Q C 2.434 178.411 176.000 -0.038 0.000 0.982 63 Q CA 1.848 57.633 55.803 -0.029 0.000 0.850 63 Q CB -0.937 27.753 28.738 -0.081 0.000 0.901 63 Q HN 0.705 nan 8.270 nan 0.000 0.422 64 A N 0.661 123.477 122.820 -0.008 0.000 1.873 64 A HA -0.057 4.263 4.320 0.000 0.000 0.215 64 A C 2.344 179.920 177.584 -0.014 0.000 1.186 64 A CA 1.751 53.788 52.037 0.000 0.000 0.616 64 A CB -1.186 17.831 19.000 0.028 0.000 0.823 64 A HN 0.436 nan 8.150 nan 0.000 0.442 65 G N 0.018 108.861 108.800 0.072 0.000 2.586 65 G HA2 -0.370 3.590 3.960 0.000 0.000 0.218 65 G HA3 -0.370 3.590 3.960 0.000 0.000 0.218 65 G C 1.862 176.714 174.900 -0.080 0.000 1.216 65 G CA 3.213 48.330 45.100 0.029 0.000 0.786 65 G HN 0.797 nan 8.290 nan 0.000 0.583 66 T N 0.413 114.925 114.554 -0.071 0.000 2.544 66 T HA -0.161 4.189 4.350 0.000 0.000 0.264 66 T C 2.574 177.162 174.700 -0.187 0.000 1.096 66 T CA 3.022 65.061 62.100 -0.101 0.000 1.181 66 T CB -1.054 67.770 68.868 -0.073 0.000 0.864 66 T HN 0.816 nan 8.240 nan 0.000 0.415 67 A N 2.765 125.453 122.820 -0.220 0.000 1.940 67 A HA -0.240 4.080 4.320 0.000 0.000 0.221 67 A C 2.464 179.649 177.584 -0.665 0.000 1.190 67 A CA 2.570 54.417 52.037 -0.317 0.000 0.647 67 A CB -1.015 17.847 19.000 -0.230 0.000 0.821 67 A HN 0.508 nan 8.150 nan 0.000 0.457 68 R N 0.063 119.979 120.500 -0.974 0.000 2.132 68 R HA -0.210 4.130 4.340 0.000 0.000 0.233 68 R C 2.340 178.351 176.300 -0.481 0.000 1.125 68 R CA 2.469 57.867 56.100 -1.170 0.000 0.914 68 R CB -1.477 28.507 30.300 -0.527 0.000 0.845 68 R HN 0.509 nan 8.270 nan 0.000 0.431 69 A N 0.975 123.637 122.820 -0.263 0.000 1.986 69 A HA -0.150 4.170 4.320 0.000 0.000 0.220 69 A C 2.623 180.150 177.584 -0.094 0.000 1.171 69 A CA 1.724 53.687 52.037 -0.124 0.000 0.640 69 A CB -0.555 18.394 19.000 -0.085 0.000 0.811 69 A HN 0.385 nan 8.150 nan 0.000 0.451 70 L N -0.929 120.214 121.223 -0.132 0.000 1.988 70 L HA -0.148 4.192 4.340 0.000 0.000 0.207 70 L C 2.488 179.337 176.870 -0.034 0.000 1.071 70 L CA 0.690 55.486 54.840 -0.073 0.000 0.744 70 L CB -0.638 41.372 42.059 -0.082 0.000 0.893 70 L HN 0.266 nan 8.230 nan 0.000 0.433 71 L N 0.276 121.463 121.223 -0.060 0.000 2.013 71 L HA -0.313 4.027 4.340 0.000 0.000 0.212 71 L C 2.357 179.263 176.870 0.060 0.000 1.073 71 L CA 1.997 56.861 54.840 0.041 0.000 0.753 71 L CB -1.698 40.468 42.059 0.178 0.000 0.890 71 L HN 0.540 nan 8.230 nan 0.000 0.432 72 N N -0.323 118.396 118.700 0.033 0.000 2.149 72 N HA -0.196 4.544 4.740 0.000 0.000 0.188 72 N C 1.764 177.314 175.510 0.068 0.000 1.019 72 N CA 1.685 54.767 53.050 0.053 0.000 0.857 72 N CB 0.245 38.753 38.487 0.034 0.000 0.997 72 N HN 0.445 nan 8.380 nan 0.000 0.426 73 S N -0.551 115.205 115.700 0.094 0.000 2.527 73 S HA 0.061 4.531 4.470 0.000 0.000 0.222 73 S C 1.851 176.598 174.600 0.244 0.000 0.985 73 S CA 0.053 58.380 58.200 0.211 0.000 0.921 73 S CB -0.012 63.330 63.200 0.235 0.000 0.772 73 S HN 0.288 nan 8.310 nan 0.000 0.529 74 M N 0.922 120.604 119.600 0.136 0.000 2.115 74 M HA 0.045 4.525 4.480 0.000 0.000 0.261 74 M C 2.233 178.580 176.300 0.079 0.000 1.079 74 M CA 1.022 56.394 55.300 0.120 0.000 1.143 74 M CB -0.806 31.840 32.600 0.076 0.000 1.332 74 M HN 0.176 nan 8.290 nan 0.000 0.421 75 V N 1.560 121.505 119.914 0.052 0.000 2.233 75 V HA -0.335 3.785 4.120 0.000 0.000 0.252 75 V C 2.319 178.405 176.094 -0.012 0.000 1.063 75 V CA 2.482 64.795 62.300 0.021 0.000 1.032 75 V CB -0.662 31.174 31.823 0.023 0.000 0.645 75 V HN 0.547 nan 8.190 nan 0.000 0.446 76 I N -0.064 120.485 120.570 -0.033 0.000 2.361 76 I HA -0.142 4.028 4.170 0.000 0.000 0.251 76 I C 2.246 178.214 176.117 -0.249 0.000 1.133 76 I CA 1.849 63.069 61.300 -0.133 0.000 1.413 76 I CB -0.686 37.222 38.000 -0.153 0.000 1.073 76 I HN 0.364 nan 8.210 nan 0.000 0.424 77 G N 1.013 109.709 108.800 -0.173 0.000 2.446 77 G HA2 -0.233 3.727 3.960 0.000 0.000 0.217 77 G HA3 -0.233 3.727 3.960 0.000 0.000 0.217 77 G C 1.353 176.220 174.900 -0.055 0.000 1.168 77 G CA 1.139 46.158 45.100 -0.134 0.000 0.771 77 G HN 0.442 nan 8.290 nan 0.000 0.551 78 V N -0.431 119.478 119.914 -0.009 0.000 3.570 78 V HA 0.279 4.399 4.120 0.000 0.000 0.293 78 V C 1.195 177.272 176.094 -0.028 0.000 1.237 78 V CA 1.117 63.414 62.300 -0.003 0.000 1.226 78 V CB -0.969 30.863 31.823 0.015 0.000 1.028 78 V HN 0.255 nan 8.190 nan 0.000 0.430 79 T N -1.442 113.071 114.554 -0.068 0.000 3.236 79 T HA 0.119 4.469 4.350 0.000 0.000 0.146 79 T C 1.316 175.959 174.700 -0.094 0.000 0.898 79 T CA 0.036 62.096 62.100 -0.068 0.000 0.882 79 T CB 0.190 69.018 68.868 -0.067 0.000 1.609 79 T HN 0.218 nan 8.240 nan 0.000 0.316 80 E N 1.192 121.310 120.200 -0.136 0.000 2.219 80 E HA 0.037 4.387 4.350 0.000 0.000 0.198 80 E C 1.130 177.627 176.600 -0.173 0.000 0.998 80 E CA 1.218 57.527 56.400 -0.151 0.000 0.818 80 E CB -0.569 29.016 29.700 -0.191 0.000 0.741 80 E HN 0.692 nan 8.360 nan 0.000 0.477 81 G N 0.060 108.723 108.800 -0.228 0.000 2.846 81 G HA2 -0.267 3.693 3.960 0.000 0.000 0.660 81 G HA3 -0.267 3.693 3.960 0.000 0.000 0.660 81 G C -0.611 174.114 174.900 -0.291 0.000 1.464 81 G CA -0.257 44.735 45.100 -0.179 0.000 0.891 81 G HN 0.124 nan 8.290 nan 0.000 0.552 82 F N 0.622 120.579 119.950 0.013 0.000 2.523 82 F HA 0.734 5.261 4.527 0.000 0.000 0.329 82 F C 1.481 177.293 175.800 0.020 0.000 1.061 82 F CA 0.183 58.192 58.000 0.015 0.000 0.967 82 F CB 2.021 41.031 39.000 0.016 0.000 1.218 82 F HN 0.925 nan 8.300 nan 0.000 0.480 83 T N -0.545 114.206 114.554 0.329 0.000 2.914 83 T HA 0.674 5.024 4.350 0.000 0.000 0.313 83 T C -0.105 174.681 174.700 0.143 0.000 1.137 83 T CA -0.195 62.013 62.100 0.180 0.000 0.946 83 T CB 1.466 70.424 68.868 0.150 0.000 1.558 83 T HN 0.716 nan 8.240 nan 0.000 0.565 84 K N -1.442 119.026 120.400 0.114 0.000 3.849 84 K HA 0.174 4.494 4.320 0.000 0.000 0.545 84 K C -1.553 175.107 176.600 0.100 0.000 0.666 84 K CA -0.735 55.612 56.287 0.100 0.000 0.752 84 K CB -0.563 31.981 32.500 0.075 0.000 1.754 84 K HN 0.734 nan 8.250 nan 0.000 0.769 85 K N 0.967 121.405 120.400 0.063 0.000 4.754 85 K HA -0.084 4.236 4.320 0.000 0.000 0.933 85 K C -1.423 175.190 176.600 0.023 0.000 1.744 85 K CA 0.350 56.665 56.287 0.047 0.000 1.399 85 K CB -0.995 31.542 32.500 0.062 0.000 2.862 85 K HN 0.365 nan 8.250 nan 0.000 0.194 86 L N 2.305 123.509 121.223 -0.030 0.000 2.323 86 L HA 0.557 4.897 4.340 0.000 0.000 0.265 86 L C 0.166 177.011 176.870 -0.040 0.000 1.012 86 L CA -0.434 54.354 54.840 -0.087 0.000 0.820 86 L CB 1.544 43.500 42.059 -0.172 0.000 1.334 86 L HN 0.559 nan 8.230 nan 0.000 0.427 87 Q N 1.054 120.832 119.800 -0.038 0.000 2.397 87 Q HA 0.809 5.149 4.340 0.000 0.000 0.275 87 Q C -1.512 174.476 176.000 -0.020 0.000 1.090 87 Q CA -0.880 54.914 55.803 -0.014 0.000 0.809 87 Q CB 2.433 31.178 28.738 0.012 0.000 1.362 87 Q HN 0.458 nan 8.270 nan 0.000 0.431 88 L N 1.248 122.469 121.223 -0.003 0.000 2.325 88 L HA 0.749 5.089 4.340 0.000 0.000 0.279 88 L C -0.600 176.336 176.870 0.110 0.000 1.054 88 L CA -1.283 53.560 54.840 0.005 0.000 0.804 88 L CB 1.467 43.516 42.059 -0.016 0.000 1.200 88 L HN 0.422 nan 8.230 nan 0.000 0.436 89 V N 1.266 121.301 119.914 0.201 0.000 2.524 89 V HA 0.887 5.007 4.120 0.000 0.000 0.297 89 V C 0.064 176.331 176.094 0.288 0.000 1.035 89 V CA -0.459 61.961 62.300 0.200 0.000 0.867 89 V CB 1.433 33.320 31.823 0.106 0.000 1.004 89 V HN 1.033 nan 8.190 nan 0.000 0.426 90 G N 2.632 111.482 108.800 0.082 0.000 2.462 90 G HA2 0.251 4.211 3.960 0.000 0.000 0.424 90 G HA3 0.251 4.211 3.960 0.000 0.000 0.424 90 G C -0.884 173.777 174.900 -0.399 0.000 1.573 90 G CA -0.276 44.708 45.100 -0.195 0.000 0.913 90 G HN 1.261 nan 8.290 nan 0.000 0.672 91 V N 2.245 121.983 119.914 -0.293 0.000 2.839 91 V HA 0.314 4.434 4.120 0.000 0.000 0.296 91 V C 1.670 177.566 176.094 -0.329 0.000 1.239 91 V CA 2.560 64.715 62.300 -0.242 0.000 1.349 91 V CB 0.395 32.109 31.823 -0.182 0.000 0.852 91 V HN 2.848 nan 8.190 nan 0.000 0.504 92 G N 5.321 114.014 108.800 -0.179 0.000 2.352 92 G HA2 -0.312 3.648 3.960 0.000 0.000 0.283 92 G HA3 -0.312 3.648 3.960 0.000 0.000 0.283 92 G C -0.019 174.811 174.900 -0.117 0.000 0.946 92 G CA 1.103 46.132 45.100 -0.120 0.000 1.317 92 G HN 1.010 nan 8.290 nan 0.000 0.478 93 Y N 0.613 120.886 120.300 -0.045 0.000 2.435 93 Y HA 0.336 4.886 4.550 0.000 0.000 0.251 93 Y C 1.758 177.632 175.900 -0.043 0.000 1.077 93 Y CA 0.104 58.171 58.100 -0.055 0.000 1.243 93 Y CB 0.396 38.823 38.460 -0.055 0.000 1.107 93 Y HN 0.636 nan 8.280 nan 0.000 0.496 94 R N 0.527 121.118 120.500 0.152 0.000 1.156 94 R HA -0.116 4.224 4.340 0.000 0.000 0.422 94 R C -1.870 174.448 176.300 0.030 0.000 1.346 94 R CA 0.255 56.394 56.100 0.066 0.000 1.139 94 R CB -0.990 29.340 30.300 0.050 0.000 3.355 94 R HN 0.475 nan 8.270 nan 0.000 0.502 95 A N 2.981 125.810 122.820 0.014 0.000 2.430 95 A HA 0.926 5.246 4.320 0.000 0.000 0.300 95 A C -0.112 177.475 177.584 0.006 0.000 1.124 95 A CA 0.140 52.177 52.037 0.001 0.000 0.766 95 A CB 1.910 20.906 19.000 -0.008 0.000 1.328 95 A HN 1.121 nan 8.150 nan 0.000 0.424 96 A N -0.629 122.194 122.820 0.005 0.000 2.007 96 A HA 0.624 4.944 4.320 0.000 0.000 0.200 96 A C 0.224 177.812 177.584 0.007 0.000 2.019 96 A CA 0.849 52.890 52.037 0.006 0.000 1.002 96 A CB -0.422 18.581 19.000 0.005 0.000 1.213 96 A HN 2.040 nan 8.150 nan 0.000 0.635 97 V N 0.740 120.657 119.914 0.006 0.000 3.327 97 V HA -0.126 3.994 4.120 0.000 0.000 0.455 97 V C -0.876 175.220 176.094 0.003 0.000 0.681 97 V CA 0.944 63.247 62.300 0.006 0.000 1.970 97 V CB -1.941 29.887 31.823 0.008 0.000 2.431 97 V HN 0.643 nan 8.190 nan 0.000 0.494 98 K N 4.104 124.504 120.400 0.000 0.000 2.459 98 K HA 0.616 4.936 4.320 0.000 0.000 0.218 98 K C 0.946 177.544 176.600 -0.003 0.000 1.067 98 K CA 0.159 56.445 56.287 -0.000 0.000 1.045 98 K CB 1.385 33.885 32.500 -0.000 0.000 1.623 98 K HN 1.370 nan 8.250 nan 0.000 0.509 99 G N 3.010 111.809 108.800 -0.003 0.000 2.728 99 G HA2 -0.390 3.570 3.960 0.000 0.000 0.269 99 G HA3 -0.390 3.570 3.960 0.000 0.000 0.269 99 G C 0.184 175.079 174.900 -0.009 0.000 1.334 99 G CA 0.291 45.388 45.100 -0.005 0.000 0.974 99 G HN 0.675 nan 8.290 nan 0.000 0.550 100 N N 0.421 119.112 118.700 -0.016 0.000 2.273 100 N HA 0.439 5.179 4.740 0.000 0.000 0.231 100 N C -0.051 175.432 175.510 -0.046 0.000 1.134 100 N CA 0.750 53.784 53.050 -0.027 0.000 0.856 100 N CB 0.823 39.293 38.487 -0.027 0.000 1.068 100 N HN 1.160 nan 8.380 nan 0.000 0.510 101 V N -1.320 118.573 119.914 -0.035 0.000 2.735 101 V HA 0.558 4.678 4.120 0.000 0.000 0.310 101 V C -0.079 176.006 176.094 -0.015 0.000 1.061 101 V CA -1.156 61.119 62.300 -0.042 0.000 0.913 101 V CB 1.804 33.608 31.823 -0.032 0.000 1.005 101 V HN 0.022 nan 8.190 nan 0.000 0.428 102 I N 3.059 123.630 120.570 0.003 0.000 2.336 102 I HA 0.370 4.540 4.170 0.000 0.000 0.292 102 I C -0.002 176.126 176.117 0.018 0.000 0.991 102 I CA -0.265 61.050 61.300 0.025 0.000 1.227 102 I CB 1.245 39.282 38.000 0.063 0.000 1.366 102 I HN 0.652 nan 8.210 nan 0.000 0.466 103 N N 7.302 126.004 118.700 0.003 0.000 2.419 103 N HA 0.444 5.184 4.740 0.000 0.000 0.264 103 N C -1.190 174.306 175.510 -0.023 0.000 1.031 103 N CA -0.303 52.741 53.050 -0.010 0.000 0.951 103 N CB 1.442 39.927 38.487 -0.004 0.000 1.101 103 N HN 0.438 nan 8.380 nan 0.000 0.488 104 L N 1.560 122.748 121.223 -0.058 0.000 2.333 104 L HA 0.281 4.621 4.340 0.000 0.000 0.280 104 L C 0.211 177.037 176.870 -0.074 0.000 1.004 104 L CA -0.374 54.415 54.840 -0.085 0.000 0.820 104 L CB 1.857 43.819 42.059 -0.161 0.000 1.247 104 L HN 0.318 nan 8.230 nan 0.000 0.416 105 S N 3.979 119.661 115.700 -0.032 0.000 2.520 105 S HA 0.598 5.068 4.470 0.000 0.000 0.324 105 S C 0.014 174.652 174.600 0.064 0.000 1.069 105 S CA -0.371 57.837 58.200 0.013 0.000 1.121 105 S CB 0.315 63.540 63.200 0.041 0.000 0.971 105 S HN 0.517 nan 8.310 nan 0.000 0.463 106 L N 3.781 125.003 121.223 -0.002 0.000 3.347 106 L HA 0.392 4.732 4.340 0.000 0.000 0.306 106 L C 1.242 178.058 176.870 -0.089 0.000 1.301 106 L CA -0.302 54.472 54.840 -0.109 0.000 0.985 106 L CB 0.562 42.370 42.059 -0.419 0.000 1.400 106 L HN 0.867 nan 8.230 nan 0.000 0.601 107 G N -0.422 108.384 108.800 0.008 0.000 2.153 107 G HA2 -0.312 3.648 3.960 0.000 0.000 0.252 107 G HA3 -0.312 3.648 3.960 0.000 0.000 0.252 107 G C 0.191 174.979 174.900 -0.186 0.000 0.994 107 G CA 0.094 45.133 45.100 -0.102 0.000 0.698 107 G HN 0.289 nan 8.290 nan 0.000 0.521 108 F N 0.005 119.945 119.950 -0.017 0.000 2.348 108 F HA 0.520 5.047 4.527 0.000 0.000 0.308 108 F C 1.770 177.556 175.800 -0.023 0.000 1.175 108 F CA -0.235 57.724 58.000 -0.068 0.000 1.080 108 F CB 0.991 39.823 39.000 -0.280 0.000 1.341 108 F HN -0.048 nan 8.300 nan 0.000 0.518 109 S N -1.007 114.891 115.700 0.330 0.000 2.710 109 S HA 0.066 4.536 4.470 0.000 0.000 0.224 109 S C -1.218 173.573 174.600 0.317 0.000 0.948 109 S CA 0.017 58.379 58.200 0.270 0.000 0.949 109 S CB -1.192 62.157 63.200 0.248 0.000 0.778 109 S HN 0.646 nan 8.310 nan 0.000 0.498 110 H N -2.452 116.688 119.070 0.117 0.000 3.069 110 H HA 0.367 4.923 4.556 0.000 0.000 0.294 110 H C -3.593 171.778 175.328 0.072 0.000 1.144 110 H CA -1.540 54.545 56.048 0.062 0.000 1.579 110 H CB -0.608 29.165 29.762 0.018 0.000 2.174 110 H HN -0.160 nan 8.280 nan 0.000 0.456 111 P HA -0.077 nan 4.420 nan 0.000 0.270 111 P C 1.109 178.365 177.300 -0.072 0.000 1.216 111 P CA 0.269 63.345 63.100 -0.041 0.000 0.788 111 P CB 0.892 32.596 31.700 0.006 0.000 0.883 112 V N -3.151 116.685 119.914 -0.129 0.000 2.690 112 V HA 0.168 4.288 4.120 0.000 0.000 0.240 112 V C 0.089 176.133 176.094 -0.084 0.000 1.078 112 V CA 0.501 62.688 62.300 -0.188 0.000 1.102 112 V CB -1.064 30.469 31.823 -0.483 0.000 0.800 112 V HN 0.517 nan 8.190 nan 0.000 0.479 113 D N 1.647 122.007 120.400 -0.066 0.000 3.729 113 D HA -0.192 4.448 4.640 0.000 0.000 0.242 113 D C -0.230 176.108 176.300 0.064 0.000 1.091 113 D CA 0.877 54.877 54.000 -0.000 0.000 1.096 113 D CB -1.019 39.788 40.800 0.012 0.000 0.901 113 D HN 0.876 nan 8.370 nan 0.000 0.416 114 H N 2.036 121.099 119.070 -0.012 0.000 2.473 114 H HA 0.251 4.807 4.556 0.000 0.000 0.327 114 H C 0.186 175.544 175.328 0.050 0.000 1.105 114 H CA -0.488 55.603 56.048 0.072 0.000 1.280 114 H CB 1.227 31.107 29.762 0.196 0.000 1.450 114 H HN 0.201 nan 8.280 nan 0.000 0.492 115 Q N 5.109 124.609 119.800 -0.499 0.000 2.325 115 Q HA 0.194 4.534 4.340 0.000 0.000 0.262 115 Q C -1.133 174.566 176.000 -0.501 0.000 0.968 115 Q CA -1.137 54.450 55.803 -0.359 0.000 0.877 115 Q CB 1.669 30.304 28.738 -0.172 0.000 1.253 115 Q HN 0.367 nan 8.270 nan 0.000 0.448 116 L N 5.118 126.172 121.223 -0.282 0.000 2.456 116 L HA 0.321 4.661 4.340 0.000 0.000 0.272 116 L C -1.639 175.166 176.870 -0.108 0.000 1.189 116 L CA -0.999 53.739 54.840 -0.169 0.000 0.846 116 L CB -0.534 41.483 42.059 -0.070 0.000 1.111 116 L HN 0.597 nan 8.230 nan 0.000 0.475 117 P HA 0.249 nan 4.420 nan 0.000 0.282 117 P C 0.166 177.458 177.300 -0.014 0.000 1.287 117 P CA -0.282 62.801 63.100 -0.028 0.000 0.792 117 P CB 0.556 32.254 31.700 -0.004 0.000 1.163 118 A N 1.057 123.873 122.820 -0.007 0.000 2.734 118 A HA -0.248 4.072 4.320 0.000 0.000 0.298 118 A C 1.922 179.508 177.584 0.004 0.000 0.959 118 A CA 2.598 54.635 52.037 -0.001 0.000 1.202 118 A CB -2.271 16.731 19.000 0.004 0.000 0.561 118 A HN 0.690 nan 8.150 nan 0.000 0.437 119 G N -1.771 107.036 108.800 0.011 0.000 3.210 119 G HA2 0.392 4.352 3.960 0.000 0.000 0.220 119 G HA3 0.392 4.352 3.960 0.000 0.000 0.220 119 G C 0.262 175.178 174.900 0.025 0.000 1.200 119 G CA 0.353 45.465 45.100 0.019 0.000 0.834 119 G HN 0.465 nan 8.290 nan 0.000 0.524 120 I N 1.791 122.372 120.570 0.018 0.000 2.460 120 I HA 0.573 4.743 4.170 0.000 0.000 0.298 120 I C -0.026 176.102 176.117 0.017 0.000 0.989 120 I CA -0.213 61.101 61.300 0.024 0.000 1.173 120 I CB 1.767 39.780 38.000 0.022 0.000 1.338 120 I HN 0.085 nan 8.210 nan 0.000 0.456 121 T N 4.000 118.569 114.554 0.025 0.000 2.896 121 T HA 0.929 5.279 4.350 0.000 0.000 0.297 121 T C -0.968 173.747 174.700 0.024 0.000 1.108 121 T CA -0.576 61.535 62.100 0.019 0.000 1.004 121 T CB 2.071 70.950 68.868 0.020 0.000 1.159 121 T HN 0.838 nan 8.240 nan 0.000 0.499 122 A N 1.081 123.912 122.820 0.019 0.000 2.569 122 A HA 0.940 5.260 4.320 0.000 0.000 0.290 122 A C -1.250 176.344 177.584 0.018 0.000 1.136 122 A CA -0.647 51.403 52.037 0.022 0.000 0.710 122 A CB 1.996 21.012 19.000 0.025 0.000 1.303 122 A HN 0.846 nan 8.150 nan 0.000 0.413 123 E N -0.596 119.615 120.200 0.019 0.000 2.378 123 E HA 0.405 4.755 4.350 0.000 0.000 0.283 123 E C -1.887 174.722 176.600 0.016 0.000 0.979 123 E CA -0.401 56.008 56.400 0.016 0.000 0.795 123 E CB 1.711 31.421 29.700 0.015 0.000 1.221 123 E HN 0.682 nan 8.360 nan 0.000 0.428 124 C N 5.733 125.041 119.300 0.013 0.000 2.176 124 C HA 0.337 4.797 4.460 0.000 0.000 0.329 124 C C -0.912 174.086 174.990 0.012 0.000 1.113 124 C CA -1.134 57.891 59.018 0.012 0.000 1.562 124 C CB 0.194 27.941 27.740 0.011 0.000 2.040 124 C HN 0.480 nan 8.230 nan 0.000 0.460 125 P HA -0.082 nan 4.420 nan 0.000 0.221 125 P C 0.589 177.896 177.300 0.012 0.000 1.145 125 P CA 1.495 64.602 63.100 0.013 0.000 0.795 125 P CB 0.378 32.087 31.700 0.015 0.000 0.775 126 T N -1.054 113.507 114.554 0.013 0.000 2.762 126 T HA 0.242 4.592 4.350 0.000 0.000 0.272 126 T C 1.018 175.726 174.700 0.013 0.000 0.982 126 T CA -0.509 61.599 62.100 0.013 0.000 1.013 126 T CB 1.305 70.182 68.868 0.015 0.000 1.309 126 T HN -0.131 nan 8.240 nan 0.000 0.572 127 Q N 0.737 120.546 119.800 0.015 0.000 2.408 127 Q HA 0.054 4.394 4.340 0.000 0.000 0.205 127 Q C 1.398 177.411 176.000 0.022 0.000 0.919 127 Q CA 0.827 56.640 55.803 0.017 0.000 0.932 127 Q CB 0.285 29.033 28.738 0.017 0.000 1.058 127 Q HN 0.826 nan 8.270 nan 0.000 0.517 128 T N -3.369 111.198 114.554 0.022 0.000 3.200 128 T HA 0.348 4.698 4.350 0.000 0.000 0.284 128 T C 0.077 174.787 174.700 0.016 0.000 1.009 128 T CA -0.336 61.781 62.100 0.027 0.000 0.907 128 T CB 0.468 69.359 68.868 0.038 0.000 1.120 128 T HN -0.077 nan 8.240 nan 0.000 0.534 129 E N 0.868 121.075 120.200 0.011 0.000 2.272 129 E HA 0.610 4.960 4.350 0.000 0.000 0.269 129 E C -1.338 175.265 176.600 0.005 0.000 0.877 129 E CA -0.869 55.535 56.400 0.007 0.000 0.755 129 E CB 2.455 32.162 29.700 0.013 0.000 1.192 129 E HN 0.377 nan 8.360 nan 0.000 0.422 130 I N 2.431 123.000 120.570 -0.001 0.000 2.436 130 I HA 0.325 4.495 4.170 0.000 0.000 0.289 130 I C -0.558 175.564 176.117 0.009 0.000 1.010 130 I CA -1.133 60.169 61.300 0.003 0.000 1.098 130 I CB 1.848 39.846 38.000 -0.003 0.000 1.266 130 I HN 0.195 nan 8.210 nan 0.000 0.434 131 V N 6.414 126.340 119.914 0.019 0.000 2.444 131 V HA 0.656 4.776 4.120 0.000 0.000 0.294 131 V C -0.735 175.379 176.094 0.034 0.000 1.022 131 V CA -0.623 61.695 62.300 0.029 0.000 0.850 131 V CB 1.591 33.434 31.823 0.032 0.000 0.992 131 V HN 0.623 nan 8.190 nan 0.000 0.426 132 L N 2.838 124.086 121.223 0.042 0.000 2.313 132 L HA 0.659 4.999 4.340 0.000 0.000 0.273 132 L C 0.113 177.021 176.870 0.063 0.000 1.028 132 L CA -0.747 54.121 54.840 0.046 0.000 0.871 132 L CB 0.654 42.739 42.059 0.044 0.000 1.242 132 L HN 0.552 nan 8.230 nan 0.000 0.434 133 K N 2.126 122.564 120.400 0.064 0.000 2.237 133 K HA 0.758 5.078 4.320 0.000 0.000 0.270 133 K C 0.372 177.027 176.600 0.092 0.000 1.015 133 K CA -0.102 56.236 56.287 0.085 0.000 0.949 133 K CB 1.647 34.186 32.500 0.065 0.000 0.976 133 K HN 0.847 nan 8.250 nan 0.000 0.472 134 G N -0.464 108.421 108.800 0.142 0.000 2.606 134 G HA2 0.501 4.461 3.960 0.000 0.000 0.300 134 G HA3 0.501 4.461 3.960 0.000 0.000 0.300 134 G C -0.590 174.448 174.900 0.230 0.000 1.360 134 G CA -0.127 45.057 45.100 0.140 0.000 0.783 134 G HN 0.528 nan 8.290 nan 0.000 0.484 135 A N -0.991 121.947 122.820 0.196 0.000 1.983 135 A HA 0.411 4.731 4.320 0.000 0.000 0.207 135 A C 0.869 178.642 177.584 0.315 0.000 1.412 135 A CA 1.106 53.296 52.037 0.256 0.000 0.750 135 A CB -0.240 18.839 19.000 0.133 0.000 1.047 135 A HN 0.535 nan 8.150 nan 0.000 0.504 136 D N 0.781 121.253 120.400 0.120 0.000 2.348 136 D HA 0.049 4.689 4.640 0.000 0.000 0.259 136 D C 0.882 177.084 176.300 -0.163 0.000 1.296 136 D CA 0.050 54.062 54.000 0.020 0.000 0.931 136 D CB 0.693 41.494 40.800 0.003 0.000 1.067 136 D HN 0.369 nan 8.370 nan 0.000 0.503 137 K N 3.218 123.374 120.400 -0.407 0.000 2.281 137 K HA -0.204 4.116 4.320 0.000 0.000 0.203 137 K C 1.540 177.895 176.600 -0.408 0.000 1.046 137 K CA 0.932 56.698 56.287 -0.868 0.000 0.938 137 K CB 0.207 32.008 32.500 -1.166 0.000 0.737 137 K HN 0.481 nan 8.250 nan 0.000 0.458 138 Q N 0.595 120.261 119.800 -0.223 0.000 2.020 138 Q HA -0.113 4.227 4.340 0.000 0.000 0.198 138 Q C 2.018 177.956 176.000 -0.104 0.000 0.974 138 Q CA 1.484 57.205 55.803 -0.136 0.000 0.829 138 Q CB -0.097 28.590 28.738 -0.086 0.000 0.894 138 Q HN 0.206 nan 8.270 nan 0.000 0.433 139 V N 1.975 121.839 119.914 -0.084 0.000 2.219 139 V HA -0.332 3.788 4.120 0.000 0.000 0.248 139 V C 2.555 178.624 176.094 -0.042 0.000 1.053 139 V CA 2.221 64.493 62.300 -0.047 0.000 1.009 139 V CB -0.952 30.855 31.823 -0.026 0.000 0.636 139 V HN 0.436 nan 8.190 nan 0.000 0.445 140 I N 1.539 122.073 120.570 -0.059 0.000 2.143 140 I HA -0.220 3.950 4.170 0.000 0.000 0.245 140 I C 2.482 178.581 176.117 -0.030 0.000 1.068 140 I CA 1.845 63.124 61.300 -0.035 0.000 1.326 140 I CB -2.143 35.829 38.000 -0.047 0.000 1.028 140 I HN 0.247 nan 8.210 nan 0.000 0.412 141 G N -0.219 108.536 108.800 -0.076 0.000 2.672 141 G HA2 -0.388 3.572 3.960 0.000 0.000 0.218 141 G HA3 -0.388 3.572 3.960 0.000 0.000 0.218 141 G C 1.542 176.438 174.900 -0.006 0.000 1.238 141 G CA 1.523 46.596 45.100 -0.045 0.000 0.791 141 G HN 0.441 nan 8.290 nan 0.000 0.606 142 Q N 0.098 119.885 119.800 -0.021 0.000 1.978 142 Q HA -0.151 4.189 4.340 0.000 0.000 0.211 142 Q C 2.861 178.860 176.000 -0.003 0.000 1.013 142 Q CA 2.125 57.920 55.803 -0.013 0.000 0.869 142 Q CB -1.126 27.605 28.738 -0.012 0.000 0.953 142 Q HN 0.261 nan 8.270 nan 0.000 0.415 143 V N 0.712 120.639 119.914 0.020 0.000 2.317 143 V HA -0.373 3.747 4.120 0.000 0.000 0.251 143 V C 2.266 178.368 176.094 0.014 0.000 1.065 143 V CA 2.099 64.434 62.300 0.057 0.000 1.049 143 V CB -1.444 30.435 31.823 0.092 0.000 0.651 143 V HN 0.558 nan 8.190 nan 0.000 0.450 144 A N -0.040 122.785 122.820 0.008 0.000 1.873 144 A HA -0.253 4.067 4.320 0.000 0.000 0.218 144 A C 2.480 180.008 177.584 -0.093 0.000 1.193 144 A CA 2.772 54.787 52.037 -0.036 0.000 0.629 144 A CB -1.109 17.924 19.000 0.054 0.000 0.826 144 A HN 0.656 nan 8.150 nan 0.000 0.447 145 A N 0.020 122.830 122.820 -0.017 0.000 1.873 145 A HA -0.287 4.033 4.320 0.000 0.000 0.218 145 A C 1.795 179.289 177.584 -0.149 0.000 1.193 145 A CA 2.175 54.191 52.037 -0.035 0.000 0.629 145 A CB -0.911 18.086 19.000 -0.005 0.000 0.826 145 A HN 0.540 nan 8.150 nan 0.000 0.447 146 D N 0.167 120.458 120.400 -0.182 0.000 2.126 146 D HA -0.188 4.452 4.640 0.000 0.000 0.190 146 D C 2.015 178.007 176.300 -0.513 0.000 1.001 146 D CA 1.599 55.384 54.000 -0.358 0.000 0.841 146 D CB -0.563 40.025 40.800 -0.353 0.000 0.949 146 D HN 0.503 nan 8.370 nan 0.000 0.446 147 L N 0.291 121.335 121.223 -0.299 0.000 1.989 147 L HA -0.161 4.179 4.340 0.000 0.000 0.211 147 L C 2.747 179.545 176.870 -0.120 0.000 1.071 147 L CA 1.166 55.940 54.840 -0.111 0.000 0.749 147 L CB -0.573 41.481 42.059 -0.007 0.000 0.890 147 L HN -0.001 nan 8.230 nan 0.000 0.431 148 R N 0.446 120.831 120.500 -0.192 0.000 2.119 148 R HA -0.256 4.084 4.340 0.000 0.000 0.246 148 R C 2.305 178.519 176.300 -0.142 0.000 1.146 148 R CA 1.826 57.813 56.100 -0.187 0.000 0.962 148 R CB -0.328 29.830 30.300 -0.237 0.000 0.863 148 R HN 0.409 nan 8.270 nan 0.000 0.442 149 A N -0.041 122.646 122.820 -0.222 0.000 1.978 149 A HA -0.197 4.123 4.320 0.000 0.000 0.220 149 A C 1.871 179.371 177.584 -0.140 0.000 1.170 149 A CA 1.382 53.294 52.037 -0.209 0.000 0.636 149 A CB -0.872 17.949 19.000 -0.298 0.000 0.810 149 A HN 0.583 nan 8.150 nan 0.000 0.448 150 Y N -1.837 118.438 120.300 -0.041 0.000 2.365 150 Y HA -0.102 4.448 4.550 0.000 0.000 0.287 150 Y C 1.404 177.360 175.900 0.094 0.000 1.162 150 Y CA 1.369 59.497 58.100 0.047 0.000 1.260 150 Y CB 0.092 38.575 38.460 0.038 0.000 0.976 150 Y HN 0.242 nan 8.280 nan 0.000 0.548 151 R N 0.021 120.587 120.500 0.110 0.000 3.021 151 R HA 0.168 4.508 4.340 0.000 0.000 0.206 151 R C -1.190 175.097 176.300 -0.021 0.000 1.593 151 R CA -0.275 55.836 56.100 0.019 0.000 1.243 151 R CB -0.074 30.151 30.300 -0.125 0.000 1.573 151 R HN -0.040 nan 8.270 nan 0.000 0.640 152 R N 1.945 122.444 120.500 -0.001 0.000 2.583 152 R HA 0.069 4.409 4.340 0.000 0.000 0.274 152 R C -1.928 174.373 176.300 0.000 0.000 0.998 152 R CA -1.101 54.995 56.100 -0.006 0.000 1.081 152 R CB 0.340 30.641 30.300 0.002 0.000 0.940 152 R HN 0.214 nan 8.270 nan 0.000 0.413 153 P HA -0.122 nan 4.420 nan 0.000 0.251 153 P C -0.755 176.546 177.300 0.001 0.000 1.154 153 P CA 0.481 63.587 63.100 0.010 0.000 0.805 153 P CB 0.131 31.843 31.700 0.019 0.000 0.759 154 E N 6.748 126.955 120.200 0.013 0.000 2.404 154 E HA 0.088 4.438 4.350 0.000 0.000 0.261 154 E C -1.809 174.758 176.600 -0.054 0.000 1.074 154 E CA -1.540 54.856 56.400 -0.007 0.000 0.917 154 E CB -0.072 29.659 29.700 0.052 0.000 0.965 154 E HN 0.320 nan 8.360 nan 0.000 0.433 155 P HA 0.009 nan 4.420 nan 0.000 0.257 155 P C -0.279 176.829 177.300 -0.319 0.000 1.281 155 P CA 0.552 63.489 63.100 -0.271 0.000 0.826 155 P CB -0.031 31.423 31.700 -0.410 0.000 1.237 156 Y N -0.086 120.222 120.300 0.013 0.000 2.498 156 Y HA 0.284 4.834 4.550 0.000 0.000 0.259 156 Y C 2.148 178.052 175.900 0.007 0.000 1.086 156 Y CA 0.283 58.388 58.100 0.009 0.000 1.287 156 Y CB 0.691 39.155 38.460 0.007 0.000 1.146 156 Y HN -0.162 nan 8.280 nan 0.000 0.523 157 K N -1.791 118.690 120.400 0.135 0.000 2.601 157 K HA 0.275 4.595 4.320 0.000 0.000 0.214 157 K C 0.928 177.562 176.600 0.056 0.000 1.628 157 K CA 0.577 56.914 56.287 0.083 0.000 1.036 157 K CB 1.722 34.266 32.500 0.074 0.000 1.352 157 K HN 0.102 nan 8.250 nan 0.000 0.607 158 G N 2.150 110.980 108.800 0.050 0.000 2.175 158 G HA2 -0.293 3.667 3.960 0.000 0.000 0.244 158 G HA3 -0.293 3.667 3.960 0.000 0.000 0.244 158 G C -0.149 174.788 174.900 0.061 0.000 0.982 158 G CA 0.127 45.251 45.100 0.040 0.000 0.641 158 G HN 0.124 nan 8.290 nan 0.000 0.527 159 K N 0.654 121.102 120.400 0.080 0.000 2.527 159 K HA 0.418 4.738 4.320 0.000 0.000 0.278 159 K C 1.016 177.697 176.600 0.135 0.000 0.981 159 K CA 1.625 57.994 56.287 0.136 0.000 1.009 159 K CB 0.070 32.642 32.500 0.120 0.000 0.895 159 K HN 1.589 nan 8.250 nan 0.000 0.493 160 G N 0.432 109.337 108.800 0.176 0.000 2.331 160 G HA2 -0.125 3.835 3.960 0.000 0.000 0.402 160 G HA3 -0.125 3.835 3.960 0.000 0.000 0.402 160 G C -1.408 173.438 174.900 -0.091 0.000 1.275 160 G CA -0.867 44.225 45.100 -0.013 0.000 1.003 160 G HN 0.463 nan 8.290 nan 0.000 0.500 161 V N 1.805 121.640 119.914 -0.131 0.000 2.432 161 V HA 0.536 4.656 4.120 0.000 0.000 0.271 161 V C 0.974 176.998 176.094 -0.117 0.000 1.046 161 V CA 0.036 62.253 62.300 -0.139 0.000 0.945 161 V CB 0.830 32.561 31.823 -0.154 0.000 0.992 161 V HN 0.740 nan 8.190 nan 0.000 0.471 162 R N 2.747 123.184 120.500 -0.105 0.000 2.981 162 R HA 0.519 4.859 4.340 0.000 0.000 0.228 162 R C -0.253 175.956 176.300 -0.151 0.000 1.421 162 R CA -0.572 55.494 56.100 -0.058 0.000 1.073 162 R CB 1.104 31.417 30.300 0.022 0.000 1.568 162 R HN 0.594 nan 8.270 nan 0.000 0.514 163 Y N -1.325 118.972 120.300 -0.004 0.000 2.673 163 Y HA 0.238 4.788 4.550 0.000 0.000 0.278 163 Y C 1.159 177.062 175.900 0.005 0.000 1.127 163 Y CA 0.892 58.991 58.100 -0.001 0.000 1.261 163 Y CB 0.723 39.180 38.460 -0.005 0.000 1.412 163 Y HN 0.790 nan 8.280 nan 0.000 0.496 164 A N -0.577 122.350 122.820 0.179 0.000 3.471 164 A HA -0.198 4.122 4.320 0.000 0.000 0.215 164 A C 0.382 178.019 177.584 0.088 0.000 0.771 164 A CA 0.927 53.027 52.037 0.106 0.000 1.954 164 A CB -2.051 17.002 19.000 0.089 0.000 0.794 164 A HN 0.303 nan 8.150 nan 0.000 0.652 165 D N 1.984 122.448 120.400 0.107 0.000 2.663 165 D HA 0.402 5.042 4.640 0.000 0.000 0.243 165 D C 0.572 176.868 176.300 -0.006 0.000 1.218 165 D CA 0.941 54.946 54.000 0.009 0.000 0.846 165 D CB -0.284 40.464 40.800 -0.087 0.000 1.014 165 D HN 0.909 nan 8.370 nan 0.000 0.476 166 E N -0.822 119.407 120.200 0.049 0.000 2.504 166 E HA 0.473 4.823 4.350 0.000 0.000 0.253 166 E C 0.761 177.373 176.600 0.021 0.000 1.151 166 E CA -0.922 55.511 56.400 0.054 0.000 0.972 166 E CB 0.979 30.733 29.700 0.091 0.000 1.247 166 E HN -0.084 nan 8.360 nan 0.000 0.519 167 V N -3.685 116.241 119.914 0.020 0.000 3.079 167 V HA 0.167 4.287 4.120 0.000 0.000 0.232 167 V C 0.364 176.463 176.094 0.008 0.000 1.594 167 V CA -0.064 62.240 62.300 0.007 0.000 1.153 167 V CB -0.506 31.314 31.823 -0.006 0.000 1.049 167 V HN 1.125 nan 8.190 nan 0.000 0.448 168 V N 0.726 120.646 119.914 0.010 0.000 5.881 168 V HA -0.319 3.801 4.120 0.000 0.000 0.192 168 V C 1.442 177.532 176.094 -0.008 0.000 0.719 168 V CA 1.596 63.898 62.300 0.003 0.000 0.660 168 V CB -2.623 29.209 31.823 0.014 0.000 0.675 168 V HN 0.809 nan 8.190 nan 0.000 0.401 169 R N 2.787 123.276 120.500 -0.019 0.000 2.103 169 R HA 0.018 4.358 4.340 0.000 0.000 0.242 169 R C 1.354 177.640 176.300 -0.023 0.000 1.142 169 R CA 1.604 57.691 56.100 -0.022 0.000 0.960 169 R CB -0.507 29.774 30.300 -0.030 0.000 0.858 169 R HN 1.921 nan 8.270 nan 0.000 0.439 170 T N -0.899 113.630 114.554 -0.043 0.000 0.541 170 T HA -0.225 4.125 4.350 0.000 0.000 0.774 170 T C -0.447 174.240 174.700 -0.022 0.000 0.992 170 T CA 0.766 62.842 62.100 -0.041 0.000 4.077 170 T CB -0.055 68.814 68.868 0.002 0.000 2.303 170 T HN 0.290 nan 8.240 nan 0.000 0.398 171 K N 1.270 121.670 120.400 0.000 0.000 2.522 171 K HA 0.640 4.960 4.320 0.000 0.000 0.275 171 K C -1.128 175.589 176.600 0.196 0.000 1.006 171 K CA -0.800 55.523 56.287 0.061 0.000 0.890 171 K CB 1.816 34.324 32.500 0.013 0.000 1.475 171 K HN 0.775 nan 8.250 nan 0.000 0.441 172 E N 0.841 121.135 120.200 0.156 0.000 2.242 172 E HA 0.508 4.858 4.350 0.000 0.000 0.275 172 E C -0.380 176.306 176.600 0.143 0.000 1.002 172 E CA -0.716 55.764 56.400 0.133 0.000 0.841 172 E CB 1.555 31.296 29.700 0.068 0.000 1.109 172 E HN 0.720 nan 8.360 nan 0.000 0.394 173 A N 2.459 125.305 122.820 0.044 0.000 2.307 173 A HA 0.144 4.464 4.320 0.000 0.000 0.271 173 A C 0.091 177.676 177.584 0.002 0.000 1.188 173 A CA -0.238 51.770 52.037 -0.049 0.000 0.810 173 A CB -0.078 18.829 19.000 -0.156 0.000 1.123 173 A HN 0.547 nan 8.150 nan 0.000 0.509 174 K N 0.220 120.609 120.400 -0.018 0.000 2.258 174 K HA 0.311 4.631 4.320 0.000 0.000 0.264 174 K C -0.721 175.875 176.600 -0.008 0.000 1.007 174 K CA -0.375 55.913 56.287 0.001 0.000 0.941 174 K CB 0.186 32.686 32.500 -0.000 0.000 0.966 174 K HN 0.272 nan 8.250 nan 0.000 0.480 175 K N 2.855 123.256 120.400 0.001 0.000 2.412 175 K HA 0.028 4.348 4.320 0.000 0.000 0.284 175 K C 0.093 176.689 176.600 -0.007 0.000 1.046 175 K CA 0.173 56.458 56.287 -0.002 0.000 0.999 175 K CB 0.312 32.813 32.500 0.002 0.000 0.941 175 K HN 0.749 nan 8.250 nan 0.000 0.474 176 K N 0.000 120.393 120.400 -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 56.279 56.287 -0.014 0.000 0.838 176 K CB 0.000 32.494 32.500 -0.011 0.000 1.064 176 K HN 0.000 nan 8.250 nan 0.000 0.543