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 3od5_1_A DATA FIRST_RESID 31 DATA SEQUENCE FDPAEKYKMD HRRRGIALIF NHERFFWHLT LPERRGTCAD RDNLTRRFSD DATA SEQUENCE LGFEVKCFND LKAEELLLKI HEVSTVSHAD ADCFVCVFLS HGEGNHIYAY DATA SEQUENCE DAKIEIQTLT GLFKGDKCHS LVGKPKIFII QACRGNQHDV PVIPLXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXVYTL PAGADFLMCY SVAEGYYSHR ETVNGSWYIQ DATA SEQUENCE DLCEMLGKYG SSLEFTELLT LVNRKVSQRR VDFCKDPSAI GKKQVPCFAS DATA SEQUENCE MLTKKLHFFP K 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 31 F HA 0.000 nan 4.527 nan 0.000 0.279 31 F C 0.000 175.810 175.800 0.016 0.000 0.967 31 F CA 0.000 58.015 58.000 0.025 0.000 1.383 31 F CB 0.000 39.011 39.000 0.017 0.000 1.145 32 D N 7.890 128.029 120.400 -0.435 0.000 2.396 32 D HA 0.456 5.101 4.640 0.008 0.000 0.225 32 D C -1.909 174.139 176.300 -0.420 0.000 1.121 32 D CA -2.275 51.547 54.000 -0.296 0.000 0.853 32 D CB 1.929 42.608 40.800 -0.203 0.000 1.043 32 D HN 0.226 nan 8.370 nan 0.000 0.500 33 P HA 0.012 nan 4.420 nan 0.000 0.228 33 P C 0.351 177.601 177.300 -0.083 0.000 1.151 33 P CA 0.581 63.624 63.100 -0.094 0.000 0.770 33 P CB 0.393 32.119 31.700 0.042 0.000 0.786 34 A N -0.982 121.783 122.820 -0.091 0.000 2.430 34 A HA 0.091 4.416 4.320 0.008 0.000 0.243 34 A C 0.774 178.319 177.584 -0.066 0.000 1.254 34 A CA -0.258 51.752 52.037 -0.045 0.000 0.914 34 A CB -0.698 18.291 19.000 -0.018 0.000 0.998 34 A HN 0.110 nan 8.150 nan 0.000 0.515 35 E N 1.458 121.573 120.200 -0.140 0.000 2.465 35 E HA 0.095 4.449 4.350 0.008 0.000 0.260 35 E C -0.391 176.135 176.600 -0.123 0.000 0.980 35 E CA 0.511 56.822 56.400 -0.148 0.000 0.927 35 E CB 0.323 29.885 29.700 -0.229 0.000 0.934 35 E HN 0.341 nan 8.360 nan 0.000 0.459 36 K N 3.330 123.683 120.400 -0.079 0.000 2.203 36 K HA 0.217 4.542 4.320 0.008 0.000 0.251 36 K C -1.054 175.508 176.600 -0.063 0.000 0.944 36 K CA -0.877 55.395 56.287 -0.024 0.000 0.829 36 K CB 1.068 33.616 32.500 0.080 0.000 1.125 36 K HN 0.412 nan 8.250 nan 0.000 0.430 37 Y N 0.997 121.305 120.300 0.013 0.000 2.702 37 Y HA -0.095 4.461 4.550 0.010 0.000 0.336 37 Y C 0.817 176.734 175.900 0.028 0.000 1.235 37 Y CA 0.370 58.479 58.100 0.015 0.000 1.492 37 Y CB 0.385 38.837 38.460 -0.014 0.000 1.308 37 Y HN 0.187 nan 8.280 nan 0.000 0.589 38 K N 4.559 125.091 120.400 0.220 0.000 2.378 38 K HA 0.158 4.483 4.320 0.008 0.000 0.288 38 K C 0.117 176.829 176.600 0.187 0.000 1.057 38 K CA -0.174 56.198 56.287 0.142 0.000 0.971 38 K CB -0.010 32.533 32.500 0.071 0.000 0.975 38 K HN 0.528 nan 8.250 nan 0.000 0.475 39 M N 2.909 122.584 119.600 0.125 0.000 2.959 39 M HA 0.138 4.623 4.480 0.008 0.000 0.337 39 M C -0.133 176.230 176.300 0.105 0.000 1.220 39 M CA -0.253 55.130 55.300 0.139 0.000 0.893 39 M CB 0.082 32.718 32.600 0.061 0.000 1.322 39 M HN 0.639 nan 8.290 nan 0.000 0.519 40 D N -1.640 118.768 120.400 0.014 0.000 2.593 40 D HA 0.143 4.788 4.640 0.008 0.000 0.241 40 D C 0.107 176.341 176.300 -0.110 0.000 1.257 40 D CA -0.209 53.765 54.000 -0.044 0.000 0.828 40 D CB -0.356 40.404 40.800 -0.067 0.000 1.049 40 D HN 0.228 nan 8.370 nan 0.000 0.490 41 H N -0.129 118.952 119.070 0.018 0.000 2.597 41 H HA 0.237 4.798 4.556 0.009 0.000 0.370 41 H C 2.007 177.337 175.328 0.004 0.000 1.281 41 H CA 0.364 56.420 56.048 0.014 0.000 1.422 41 H CB 1.035 30.808 29.762 0.018 0.000 1.524 41 H HN -0.039 nan 8.280 nan 0.000 0.607 42 R N 1.068 121.650 120.500 0.136 0.000 2.120 42 R HA 0.038 4.383 4.340 0.008 0.000 0.234 42 R C 0.287 176.615 176.300 0.047 0.000 1.123 42 R CA 1.122 57.262 56.100 0.066 0.000 0.975 42 R CB -0.704 29.626 30.300 0.051 0.000 0.866 42 R HN 0.600 nan 8.270 nan 0.000 0.446 43 R N -0.741 119.791 120.500 0.053 0.000 2.740 43 R HA 0.515 4.860 4.340 0.008 0.000 0.282 43 R C 0.797 177.076 176.300 -0.036 0.000 0.969 43 R CA -0.815 55.285 56.100 0.001 0.000 0.918 43 R CB 1.430 31.729 30.300 -0.003 0.000 1.175 43 R HN 0.110 nan 8.270 nan 0.000 0.464 44 R N 1.013 121.436 120.500 -0.129 0.000 2.081 44 R HA -0.009 4.336 4.340 0.008 0.000 0.235 44 R C 0.379 176.510 176.300 -0.283 0.000 1.131 44 R CA 1.923 57.849 56.100 -0.290 0.000 0.960 44 R CB -0.184 29.755 30.300 -0.601 0.000 0.856 44 R HN 0.916 nan 8.270 nan 0.000 0.436 45 G N -1.871 106.829 108.800 -0.167 0.000 2.354 45 G HA2 -0.002 3.963 3.960 0.008 0.000 0.582 45 G HA3 -0.002 3.963 3.960 0.008 0.000 0.582 45 G C -1.094 173.910 174.900 0.173 0.000 1.316 45 G CA -0.493 44.628 45.100 0.035 0.000 0.995 45 G HN 0.117 nan 8.290 nan 0.000 0.573 46 I N 1.063 121.807 120.570 0.289 0.000 2.428 46 I HA 0.529 4.704 4.170 0.008 0.000 0.289 46 I C 0.868 177.041 176.117 0.093 0.000 1.019 46 I CA -0.274 61.174 61.300 0.248 0.000 1.351 46 I CB 1.600 39.798 38.000 0.329 0.000 1.412 46 I HN 0.889 nan 8.210 nan 0.000 0.513 47 A N 7.961 130.713 122.820 -0.114 0.000 2.285 47 A HA 0.680 5.005 4.320 0.008 0.000 0.310 47 A C -0.647 176.679 177.584 -0.430 0.000 1.266 47 A CA -0.532 51.173 52.037 -0.554 0.000 0.832 47 A CB 0.529 18.980 19.000 -0.915 0.000 1.163 47 A HN 0.647 nan 8.150 nan 0.000 0.499 48 L N 2.963 123.905 121.223 -0.468 0.000 2.334 48 L HA 0.551 4.896 4.340 0.008 0.000 0.277 48 L C -0.498 176.059 176.870 -0.521 0.000 1.075 48 L CA -0.286 54.327 54.840 -0.379 0.000 0.804 48 L CB 1.309 43.246 42.059 -0.205 0.000 1.174 48 L HN 0.560 nan 8.230 nan 0.000 0.438 49 I N 2.714 122.960 120.570 -0.540 0.000 2.439 49 I HA 0.277 4.452 4.170 0.008 0.000 0.283 49 I C -1.007 174.835 176.117 -0.458 0.000 1.023 49 I CA -0.263 60.785 61.300 -0.420 0.000 1.100 49 I CB 1.565 39.392 38.000 -0.288 0.000 1.238 49 I HN 0.348 nan 8.210 nan 0.000 0.445 50 F N 5.205 125.117 119.950 -0.063 0.000 2.371 50 F HA 0.299 4.830 4.527 0.006 0.000 0.363 50 F C 0.698 176.595 175.800 0.161 0.000 1.122 50 F CA -0.368 57.706 58.000 0.124 0.000 1.129 50 F CB 0.685 39.854 39.000 0.281 0.000 1.173 50 F HN 0.451 nan 8.300 nan 0.000 0.489 51 N N 4.078 122.833 118.700 0.092 0.000 2.476 51 N HA 0.164 4.909 4.740 0.008 0.000 0.257 51 N C -1.355 174.071 175.510 -0.141 0.000 0.970 51 N CA -0.451 52.627 53.050 0.046 0.000 0.938 51 N CB 0.536 39.012 38.487 -0.019 0.000 1.144 51 N HN 0.650 nan 8.380 nan 0.000 0.500 52 H N 2.634 121.798 119.070 0.157 0.000 2.638 52 H HA 0.083 4.644 4.556 0.009 0.000 0.303 52 H C 0.213 175.517 175.328 -0.040 0.000 1.034 52 H CA -0.294 55.788 56.048 0.056 0.000 1.225 52 H CB 2.136 32.015 29.762 0.194 0.000 1.394 52 H HN 0.743 nan 8.280 nan 0.000 0.477 53 E N 3.162 123.321 120.200 -0.070 0.000 2.201 53 E HA 0.086 4.441 4.350 0.008 0.000 0.193 53 E C -0.052 176.503 176.600 -0.076 0.000 0.957 53 E CA 0.335 56.721 56.400 -0.024 0.000 0.858 53 E CB 0.812 30.512 29.700 -0.000 0.000 0.816 53 E HN 0.469 nan 8.360 nan 0.000 0.475 54 R N -0.828 119.514 120.500 -0.264 0.000 2.867 54 R HA 0.496 4.841 4.340 0.008 0.000 0.268 54 R C -1.443 174.564 176.300 -0.488 0.000 1.014 54 R CA -0.685 55.338 56.100 -0.128 0.000 0.946 54 R CB 1.554 31.924 30.300 0.116 0.000 1.208 54 R HN -0.103 nan 8.270 nan 0.000 0.477 55 F N 0.137 120.160 119.950 0.122 0.000 2.599 55 F HA 0.371 4.904 4.527 0.009 0.000 0.311 55 F C -0.165 175.354 175.800 -0.469 0.000 1.076 55 F CA -0.984 56.866 58.000 -0.249 0.000 0.937 55 F CB 1.045 39.973 39.000 -0.120 0.000 1.282 55 F HN 0.355 nan 8.300 nan 0.000 0.460 56 F N 4.013 123.380 119.950 -0.972 0.000 2.635 56 F HA -0.130 4.402 4.527 0.009 0.000 0.379 56 F C 1.570 177.270 175.800 -0.166 0.000 1.094 56 F CA -0.292 57.413 58.000 -0.492 0.000 1.300 56 F CB 0.665 39.422 39.000 -0.405 0.000 1.035 56 F HN 0.685 nan 8.300 nan 0.000 0.581 57 W N 4.429 125.355 121.300 -0.624 0.000 2.325 57 W HA -0.271 4.393 4.660 0.008 0.000 0.299 57 W C 1.209 177.584 176.519 -0.240 0.000 1.215 57 W CA 1.313 58.439 57.345 -0.366 0.000 1.244 57 W CB -1.276 27.965 29.460 -0.364 0.000 1.140 57 W HN 0.673 nan 8.180 nan 0.000 0.523 58 H N 1.027 119.251 119.070 -1.410 0.000 2.555 58 H HA 0.132 4.693 4.556 0.008 0.000 0.269 58 H C 2.053 177.167 175.328 -0.356 0.000 0.988 58 H CA 1.059 56.489 56.048 -1.030 0.000 1.178 58 H CB -0.407 28.548 29.762 -1.345 0.000 1.373 58 H HN 0.135 nan 8.280 nan 0.000 0.588 59 L N -0.580 120.494 121.223 -0.248 0.000 2.478 59 L HA 0.066 4.411 4.340 0.008 0.000 0.223 59 L C 1.381 178.091 176.870 -0.268 0.000 1.140 59 L CA 0.872 55.567 54.840 -0.242 0.000 0.842 59 L CB -0.902 41.041 42.059 -0.193 0.000 0.953 59 L HN 0.501 nan 8.230 nan 0.000 0.452 60 T N 0.290 114.736 114.554 -0.180 0.000 3.882 60 T HA -0.183 4.172 4.350 0.008 0.000 0.366 60 T C -0.032 174.550 174.700 -0.196 0.000 0.760 60 T CA 0.726 62.752 62.100 -0.123 0.000 1.931 60 T CB -1.837 66.960 68.868 -0.118 0.000 1.807 60 T HN -0.030 nan 8.240 nan 0.000 0.790 61 L N 1.188 122.279 121.223 -0.221 0.000 2.317 61 L HA 0.673 5.018 4.340 0.008 0.000 0.281 61 L C -1.777 175.052 176.870 -0.069 0.000 1.024 61 L CA -2.780 51.843 54.840 -0.361 0.000 0.810 61 L CB 1.414 43.051 42.059 -0.704 0.000 1.240 61 L HN 0.176 nan 8.230 nan 0.000 0.427 62 P HA 0.214 nan 4.420 nan 0.000 0.274 62 P C -0.436 177.061 177.300 0.328 0.000 1.231 62 P CA -0.605 62.569 63.100 0.123 0.000 0.790 62 P CB 0.650 32.388 31.700 0.063 0.000 0.951 63 E N 1.033 121.384 120.200 0.252 0.000 2.436 63 E HA 0.004 4.359 4.350 0.008 0.000 0.262 63 E C 0.103 176.832 176.600 0.215 0.000 1.063 63 E CA 0.238 56.789 56.400 0.252 0.000 0.944 63 E CB 0.375 30.167 29.700 0.153 0.000 0.950 63 E HN 0.278 nan 8.360 nan 0.000 0.444 64 R N 2.634 123.240 120.500 0.177 0.000 3.050 64 R HA 0.187 4.532 4.340 0.008 0.000 0.275 64 R C -0.246 176.100 176.300 0.075 0.000 1.373 64 R CA -0.360 55.797 56.100 0.095 0.000 1.612 64 R CB 0.463 30.792 30.300 0.048 0.000 1.218 64 R HN 0.217 nan 8.270 nan 0.000 0.621 65 R N -0.153 120.391 120.500 0.073 0.000 2.679 65 R HA 0.063 4.408 4.340 0.008 0.000 0.268 65 R C 1.076 177.411 176.300 0.058 0.000 1.044 65 R CA 1.248 57.384 56.100 0.060 0.000 1.105 65 R CB 0.488 30.822 30.300 0.056 0.000 0.989 65 R HN 0.779 nan 8.270 nan 0.000 0.447 66 G N 0.612 109.444 108.800 0.054 0.000 2.213 66 G HA2 -0.328 3.637 3.960 0.008 0.000 0.236 66 G HA3 -0.328 3.637 3.960 0.008 0.000 0.236 66 G C 0.896 175.832 174.900 0.059 0.000 0.991 66 G CA 0.562 45.697 45.100 0.059 0.000 0.629 66 G HN 0.614 nan 8.290 nan 0.000 0.517 67 T N 0.310 114.899 114.554 0.058 0.000 2.904 67 T HA -0.088 4.267 4.350 0.008 0.000 0.267 67 T C 2.796 177.524 174.700 0.045 0.000 1.059 67 T CA 2.947 65.085 62.100 0.064 0.000 1.137 67 T CB -0.723 68.192 68.868 0.077 0.000 0.879 67 T HN 1.264 nan 8.240 nan 0.000 0.467 68 C N 1.209 120.526 119.300 0.029 0.000 2.448 68 C HA 0.490 4.955 4.460 0.008 0.000 0.280 68 C C 2.875 177.871 174.990 0.009 0.000 1.398 68 C CA 0.014 59.037 59.018 0.009 0.000 1.774 68 C CB -1.553 26.186 27.740 -0.002 0.000 1.888 68 C HN 0.518 nan 8.230 nan 0.000 0.519 69 A N 1.623 124.456 122.820 0.022 0.000 1.898 69 A HA -0.109 4.216 4.320 0.008 0.000 0.216 69 A C 1.904 179.502 177.584 0.024 0.000 1.181 69 A CA 2.111 54.161 52.037 0.022 0.000 0.620 69 A CB -0.750 18.271 19.000 0.034 0.000 0.819 69 A HN 0.516 nan 8.150 nan 0.000 0.442 70 D N -0.643 119.782 120.400 0.041 0.000 2.104 70 D HA -0.180 4.465 4.640 0.008 0.000 0.194 70 D C 2.079 178.394 176.300 0.024 0.000 0.994 70 D CA 1.400 55.427 54.000 0.046 0.000 0.830 70 D CB -0.358 40.489 40.800 0.078 0.000 0.959 70 D HN 0.498 nan 8.370 nan 0.000 0.452 71 R N 0.654 121.161 120.500 0.012 0.000 2.083 71 R HA -0.164 4.181 4.340 0.008 0.000 0.237 71 R C 1.303 177.584 176.300 -0.032 0.000 1.137 71 R CA 1.761 57.850 56.100 -0.019 0.000 0.951 71 R CB -0.076 30.203 30.300 -0.036 0.000 0.851 71 R HN 0.068 nan 8.270 nan 0.000 0.434 72 D N 0.125 120.510 120.400 -0.026 0.000 2.144 72 D HA -0.143 4.502 4.640 0.008 0.000 0.200 72 D C 1.620 177.903 176.300 -0.028 0.000 0.978 72 D CA 0.895 54.876 54.000 -0.031 0.000 0.833 72 D CB -0.558 40.226 40.800 -0.026 0.000 0.961 72 D HN 0.236 nan 8.370 nan 0.000 0.470 73 N N 0.532 119.221 118.700 -0.020 0.000 2.058 73 N HA -0.093 4.652 4.740 0.008 0.000 0.191 73 N C 1.926 177.412 175.510 -0.039 0.000 1.037 73 N CA 0.742 53.774 53.050 -0.029 0.000 0.848 73 N CB -0.354 38.122 38.487 -0.018 0.000 1.021 73 N HN 0.159 nan 8.380 nan 0.000 0.422 74 L N -0.002 121.215 121.223 -0.011 0.000 2.046 74 L HA -0.137 4.208 4.340 0.008 0.000 0.208 74 L C 2.262 179.167 176.870 0.058 0.000 1.077 74 L CA 1.239 56.105 54.840 0.042 0.000 0.747 74 L CB -0.841 41.275 42.059 0.095 0.000 0.896 74 L HN 0.153 nan 8.230 nan 0.000 0.432 75 T N -1.139 113.415 114.554 -0.000 0.000 2.665 75 T HA -0.270 4.085 4.350 0.008 0.000 0.268 75 T C 2.223 176.916 174.700 -0.012 0.000 1.035 75 T CA 1.782 63.871 62.100 -0.019 0.000 1.151 75 T CB -0.264 68.571 68.868 -0.056 0.000 0.862 75 T HN 0.193 nan 8.240 nan 0.000 0.438 76 R N 0.903 121.384 120.500 -0.033 0.000 2.070 76 R HA -0.017 4.328 4.340 0.008 0.000 0.233 76 R C 2.559 178.819 176.300 -0.068 0.000 1.137 76 R CA 1.280 57.353 56.100 -0.044 0.000 0.945 76 R CB -0.683 29.587 30.300 -0.049 0.000 0.845 76 R HN 0.385 nan 8.270 nan 0.000 0.430 77 R N -0.580 119.846 120.500 -0.124 0.000 2.066 77 R HA 0.041 4.386 4.340 0.008 0.000 0.232 77 R C 2.389 178.512 176.300 -0.295 0.000 1.131 77 R CA 1.941 57.895 56.100 -0.243 0.000 0.955 77 R CB -1.084 29.001 30.300 -0.359 0.000 0.851 77 R HN 0.462 nan 8.270 nan 0.000 0.432 78 F N 1.130 120.987 119.950 -0.155 0.000 2.186 78 F HA -0.104 4.429 4.527 0.010 0.000 0.299 78 F C 2.580 178.390 175.800 0.017 0.000 1.090 78 F CA 1.042 58.940 58.000 -0.170 0.000 1.307 78 F CB -0.182 38.559 39.000 -0.432 0.000 1.019 78 F HN -0.040 nan 8.300 nan 0.000 0.489 79 S N -0.208 115.565 115.700 0.123 0.000 2.383 79 S HA -0.204 4.271 4.470 0.008 0.000 0.229 79 S C 1.505 176.137 174.600 0.054 0.000 1.030 79 S CA 1.497 59.748 58.200 0.086 0.000 1.002 79 S CB -0.363 62.854 63.200 0.028 0.000 0.829 79 S HN 0.339 nan 8.310 nan 0.000 0.467 80 D N 1.265 121.673 120.400 0.012 0.000 2.218 80 D HA -0.002 4.643 4.640 0.008 0.000 0.204 80 D C 1.382 177.687 176.300 0.008 0.000 0.976 80 D CA 0.680 54.676 54.000 -0.006 0.000 0.853 80 D CB -0.182 40.595 40.800 -0.038 0.000 0.939 80 D HN 0.346 nan 8.370 nan 0.000 0.481 81 L N -0.906 120.334 121.223 0.029 0.000 2.591 81 L HA 0.202 4.547 4.340 0.008 0.000 0.228 81 L C 1.494 178.358 176.870 -0.010 0.000 1.133 81 L CA 0.352 55.210 54.840 0.031 0.000 0.880 81 L CB 0.153 42.212 42.059 -0.001 0.000 1.033 81 L HN 0.129 nan 8.230 nan 0.000 0.450 82 G N -0.757 108.048 108.800 0.010 0.000 2.179 82 G HA2 -0.266 3.699 3.960 0.008 0.000 0.220 82 G HA3 -0.266 3.699 3.960 0.008 0.000 0.220 82 G C 0.173 175.002 174.900 -0.118 0.000 0.990 82 G CA -0.616 44.440 45.100 -0.073 0.000 0.646 82 G HN 0.134 nan 8.290 nan 0.000 0.517 83 F N 1.455 121.386 119.950 -0.031 0.000 2.506 83 F HA 0.422 4.952 4.527 0.005 0.000 0.351 83 F C 1.138 176.908 175.800 -0.049 0.000 1.136 83 F CA 0.325 58.294 58.000 -0.052 0.000 1.298 83 F CB 0.733 39.676 39.000 -0.095 0.000 1.145 83 F HN 0.130 nan 8.300 nan 0.000 0.593 84 E N 2.646 122.930 120.200 0.140 0.000 2.001 84 E HA 0.317 4.672 4.350 0.008 0.000 0.279 84 E C -1.348 175.272 176.600 0.033 0.000 1.045 84 E CA -0.431 56.006 56.400 0.061 0.000 0.833 84 E CB 0.573 30.297 29.700 0.040 0.000 1.077 84 E HN 0.381 nan 8.360 nan 0.000 0.397 85 V N 5.415 125.321 119.914 -0.013 0.000 2.498 85 V HA 0.234 4.359 4.120 0.008 0.000 0.279 85 V C 0.039 176.042 176.094 -0.152 0.000 1.048 85 V CA -0.277 61.962 62.300 -0.101 0.000 0.967 85 V CB 1.152 32.913 31.823 -0.104 0.000 0.988 85 V HN 0.597 nan 8.190 nan 0.000 0.473 86 K N 3.871 124.139 120.400 -0.219 0.000 2.376 86 K HA 0.628 4.953 4.320 0.008 0.000 0.257 86 K C -1.357 174.889 176.600 -0.591 0.000 0.939 86 K CA -0.433 55.645 56.287 -0.347 0.000 0.809 86 K CB 1.830 34.213 32.500 -0.194 0.000 1.121 86 K HN 0.641 nan 8.250 nan 0.000 0.425 87 C N 2.427 121.271 119.300 -0.759 0.000 2.435 87 C HA 0.649 5.114 4.460 0.008 0.000 0.333 87 C C -0.781 173.521 174.990 -1.147 0.000 1.202 87 C CA -0.875 57.700 59.018 -0.740 0.000 1.830 87 C CB -0.299 27.196 27.740 -0.407 0.000 2.326 87 C HN 0.698 nan 8.230 nan 0.000 0.507 88 F N 2.013 121.790 119.950 -0.288 0.000 2.547 88 F HA 0.421 4.947 4.527 -0.002 0.000 0.316 88 F C 0.110 175.838 175.800 -0.119 0.000 1.121 88 F CA -0.615 57.294 58.000 -0.152 0.000 0.911 88 F CB 1.099 40.059 39.000 -0.067 0.000 1.179 88 F HN 0.479 nan 8.300 nan 0.000 0.443 89 N N 3.266 121.990 118.700 0.040 0.000 2.417 89 N HA 0.182 4.927 4.740 0.008 0.000 0.274 89 N C -0.883 174.569 175.510 -0.096 0.000 0.987 89 N CA -0.332 52.673 53.050 -0.076 0.000 0.912 89 N CB 1.582 40.024 38.487 -0.075 0.000 1.177 89 N HN 0.666 nan 8.380 nan 0.000 0.490 90 D N 0.831 121.069 120.400 -0.270 0.000 2.772 90 D HA -0.179 4.466 4.640 0.008 0.000 0.233 90 D C 0.072 176.410 176.300 0.064 0.000 1.143 90 D CA 0.744 54.672 54.000 -0.121 0.000 0.700 90 D CB -0.957 39.796 40.800 -0.078 0.000 1.076 90 D HN 0.505 nan 8.370 nan 0.000 0.430 91 L N 0.031 121.345 121.223 0.152 0.000 2.485 91 L HA 0.028 4.373 4.340 0.008 0.000 0.275 91 L C 1.481 178.556 176.870 0.340 0.000 1.207 91 L CA 0.491 55.476 54.840 0.242 0.000 0.855 91 L CB 0.367 42.605 42.059 0.298 0.000 1.114 91 L HN -0.185 nan 8.230 nan 0.000 0.485 92 K N 1.434 121.973 120.400 0.231 0.000 2.219 92 K HA 0.159 4.484 4.320 0.008 0.000 0.258 92 K C 1.028 177.732 176.600 0.172 0.000 1.008 92 K CA 0.061 56.488 56.287 0.233 0.000 0.928 92 K CB 0.699 33.290 32.500 0.152 0.000 0.983 92 K HN 0.710 nan 8.250 nan 0.000 0.484 93 A N 1.705 124.603 122.820 0.131 0.000 1.892 93 A HA -0.262 4.063 4.320 0.008 0.000 0.218 93 A C 2.132 179.745 177.584 0.048 0.000 1.188 93 A CA 2.091 54.171 52.037 0.071 0.000 0.631 93 A CB -0.556 18.461 19.000 0.027 0.000 0.822 93 A HN 0.965 nan 8.150 nan 0.000 0.447 94 E N -0.239 119.983 120.200 0.038 0.000 2.077 94 E HA -0.234 4.121 4.350 0.008 0.000 0.193 94 E C 1.910 178.527 176.600 0.029 0.000 0.989 94 E CA 1.419 57.831 56.400 0.020 0.000 0.800 94 E CB -0.158 29.546 29.700 0.007 0.000 0.746 94 E HN 0.766 nan 8.360 nan 0.000 0.452 95 E N 0.614 120.842 120.200 0.047 0.000 2.072 95 E HA -0.167 4.188 4.350 0.008 0.000 0.191 95 E C 2.325 178.952 176.600 0.046 0.000 0.985 95 E CA 0.808 57.236 56.400 0.046 0.000 0.801 95 E CB -0.124 29.616 29.700 0.067 0.000 0.750 95 E HN 0.308 nan 8.360 nan 0.000 0.452 96 L N 0.866 122.128 121.223 0.065 0.000 2.012 96 L HA -0.221 4.124 4.340 0.008 0.000 0.210 96 L C 2.196 179.068 176.870 0.003 0.000 1.073 96 L CA 0.935 55.782 54.840 0.012 0.000 0.748 96 L CB -0.093 41.961 42.059 -0.007 0.000 0.891 96 L HN 0.161 nan 8.230 nan 0.000 0.431 97 L N -0.642 120.612 121.223 0.051 0.000 2.042 97 L HA -0.237 4.108 4.340 0.008 0.000 0.210 97 L C 2.441 179.454 176.870 0.239 0.000 1.076 97 L CA 1.591 56.522 54.840 0.152 0.000 0.749 97 L CB -1.412 40.728 42.059 0.136 0.000 0.893 97 L HN 0.330 nan 8.230 nan 0.000 0.432 98 L N -0.146 121.136 121.223 0.099 0.000 2.046 98 L HA -0.218 4.127 4.340 0.008 0.000 0.208 98 L C 2.578 179.504 176.870 0.093 0.000 1.077 98 L CA 1.831 56.706 54.840 0.059 0.000 0.747 98 L CB -0.564 41.498 42.059 0.005 0.000 0.896 98 L HN 0.184 nan 8.230 nan 0.000 0.432 99 K N 0.265 120.698 120.400 0.055 0.000 2.057 99 K HA -0.122 4.203 4.320 0.008 0.000 0.206 99 K C 1.999 178.689 176.600 0.150 0.000 1.050 99 K CA 2.071 58.369 56.287 0.019 0.000 0.935 99 K CB -0.603 31.790 32.500 -0.177 0.000 0.715 99 K HN 0.586 nan 8.250 nan 0.000 0.439 100 I N -2.143 118.554 120.570 0.212 0.000 2.315 100 I HA -0.190 3.985 4.170 0.008 0.000 0.248 100 I C 2.072 178.268 176.117 0.132 0.000 1.117 100 I CA 1.283 62.760 61.300 0.294 0.000 1.404 100 I CB -0.596 37.598 38.000 0.324 0.000 1.071 100 I HN 0.135 nan 8.210 nan 0.000 0.419 101 H N 1.585 120.676 119.070 0.036 0.000 2.321 101 H HA -0.118 4.441 4.556 0.006 0.000 0.300 101 H C 2.108 177.412 175.328 -0.041 0.000 1.087 101 H CA 2.215 58.236 56.048 -0.045 0.000 1.319 101 H CB -0.009 29.730 29.762 -0.038 0.000 1.379 101 H HN 0.559 nan 8.280 nan 0.000 0.501 102 E N 0.174 120.455 120.200 0.135 0.000 2.049 102 E HA -0.143 4.212 4.350 0.008 0.000 0.198 102 E C 2.426 179.064 176.600 0.064 0.000 1.007 102 E CA 1.359 57.805 56.400 0.077 0.000 0.809 102 E CB 0.011 29.753 29.700 0.070 0.000 0.749 102 E HN 0.127 nan 8.360 nan 0.000 0.450 103 V N 1.426 121.410 119.914 0.117 0.000 2.407 103 V HA -0.244 3.881 4.120 0.008 0.000 0.248 103 V C 2.452 178.628 176.094 0.137 0.000 1.055 103 V CA 1.930 64.325 62.300 0.158 0.000 1.049 103 V CB -0.555 31.449 31.823 0.302 0.000 0.662 103 V HN 0.368 nan 8.190 nan 0.000 0.455 104 S N 0.389 116.047 115.700 -0.070 0.000 2.481 104 S HA -0.151 4.324 4.470 0.008 0.000 0.231 104 S C 1.838 176.347 174.600 -0.151 0.000 0.996 104 S CA 1.438 59.410 58.200 -0.380 0.000 0.942 104 S CB -0.484 62.149 63.200 -0.946 0.000 0.768 104 S HN 0.763 nan 8.310 nan 0.000 0.520 105 T N -1.073 113.443 114.554 -0.063 0.000 3.015 105 T HA 0.323 4.678 4.350 0.008 0.000 0.250 105 T C 0.643 175.327 174.700 -0.027 0.000 1.057 105 T CA -0.061 62.011 62.100 -0.047 0.000 1.066 105 T CB -0.530 68.319 68.868 -0.033 0.000 0.959 105 T HN 0.159 nan 8.240 nan 0.000 0.488 106 V N 2.727 122.622 119.914 -0.031 0.000 2.963 106 V HA 0.318 4.443 4.120 0.008 0.000 0.306 106 V C 0.895 176.916 176.094 -0.122 0.000 1.077 106 V CA -0.551 61.698 62.300 -0.085 0.000 1.124 106 V CB 1.256 33.003 31.823 -0.126 0.000 0.987 106 V HN 0.540 nan 8.190 nan 0.000 0.487 107 S N 1.972 117.606 115.700 -0.111 0.000 2.531 107 S HA 0.146 4.621 4.470 0.008 0.000 0.279 107 S C 0.579 175.076 174.600 -0.172 0.000 1.305 107 S CA -0.385 57.779 58.200 -0.060 0.000 1.058 107 S CB -0.074 63.114 63.200 -0.021 0.000 0.899 107 S HN 0.795 nan 8.310 nan 0.000 0.493 108 H N 4.003 123.063 119.070 -0.016 0.000 2.487 108 H HA 0.266 4.831 4.556 0.015 0.000 0.290 108 H C 1.703 177.009 175.328 -0.037 0.000 1.081 108 H CA 0.346 56.379 56.048 -0.024 0.000 1.116 108 H CB 0.067 29.809 29.762 -0.034 0.000 1.560 108 H HN 0.737 nan 8.280 nan 0.000 0.548 109 A N 1.745 124.609 122.820 0.073 0.000 1.917 109 A HA -0.209 4.116 4.320 0.008 0.000 0.219 109 A C 1.735 179.352 177.584 0.055 0.000 1.182 109 A CA 1.998 54.073 52.037 0.063 0.000 0.633 109 A CB -0.202 18.837 19.000 0.066 0.000 0.819 109 A HN 0.417 nan 8.150 nan 0.000 0.448 110 D N -0.920 119.508 120.400 0.047 0.000 2.491 110 D HA 0.490 5.135 4.640 0.008 0.000 0.228 110 D C 0.129 176.456 176.300 0.044 0.000 1.183 110 D CA 0.436 54.488 54.000 0.087 0.000 0.827 110 D CB -0.366 40.479 40.800 0.075 0.000 0.989 110 D HN 0.369 nan 8.370 nan 0.000 0.494 111 A N -0.023 122.747 122.820 -0.084 0.000 2.337 111 A HA 0.462 4.787 4.320 0.008 0.000 0.331 111 A C 0.512 177.849 177.584 -0.412 0.000 1.137 111 A CA -0.672 51.294 52.037 -0.117 0.000 0.807 111 A CB 1.335 20.344 19.000 0.015 0.000 1.250 111 A HN -0.087 nan 8.150 nan 0.000 0.468 112 D N -0.352 119.924 120.400 -0.207 0.000 2.162 112 D HA 0.070 4.715 4.640 0.008 0.000 0.203 112 D C 0.891 177.102 176.300 -0.148 0.000 0.967 112 D CA 2.038 55.947 54.000 -0.150 0.000 0.840 112 D CB -0.119 40.692 40.800 0.018 0.000 0.972 112 D HN 0.806 nan 8.370 nan 0.000 0.482 113 C N -2.266 116.992 119.300 -0.071 0.000 3.260 113 C HA 0.748 5.213 4.460 0.008 0.000 0.366 113 C C -1.658 173.404 174.990 0.120 0.000 1.537 113 C CA -1.378 57.628 59.018 -0.020 0.000 1.160 113 C CB 0.998 28.740 27.740 0.002 0.000 1.760 113 C HN 0.091 nan 8.230 nan 0.000 0.432 114 F N 0.453 120.321 119.950 -0.136 0.000 2.581 114 F HA 0.783 5.314 4.527 0.007 0.000 0.311 114 F C -1.299 174.290 175.800 -0.352 0.000 1.113 114 F CA -0.846 57.034 58.000 -0.201 0.000 0.935 114 F CB 1.784 40.560 39.000 -0.374 0.000 1.232 114 F HN 0.700 nan 8.300 nan 0.000 0.445 115 V N 4.974 124.123 119.914 -1.275 0.000 2.604 115 V HA 0.566 4.691 4.120 0.008 0.000 0.305 115 V C -1.101 173.994 176.094 -1.665 0.000 1.043 115 V CA -0.770 60.709 62.300 -1.369 0.000 0.888 115 V CB 1.685 32.681 31.823 -1.379 0.000 0.995 115 V HN 1.004 nan 8.190 nan 0.000 0.429 116 C N 5.577 124.057 119.300 -1.367 0.000 2.481 116 C HA 0.809 5.274 4.460 0.008 0.000 0.324 116 C C -0.771 173.853 174.990 -0.610 0.000 1.170 116 C CA -0.214 58.223 59.018 -0.967 0.000 1.361 116 C CB 0.767 27.968 27.740 -0.898 0.000 1.977 116 C HN 0.705 nan 8.230 nan 0.000 0.459 117 V N 6.061 125.650 119.914 -0.542 0.000 2.495 117 V HA 0.613 4.738 4.120 0.008 0.000 0.298 117 V C -0.704 175.184 176.094 -0.343 0.000 1.031 117 V CA -0.276 61.842 62.300 -0.305 0.000 0.871 117 V CB 1.547 33.222 31.823 -0.246 0.000 0.988 117 V HN 0.740 nan 8.190 nan 0.000 0.432 118 F N 4.668 124.749 119.950 0.219 0.000 2.467 118 F HA 0.670 5.203 4.527 0.009 0.000 0.336 118 F C -0.143 175.808 175.800 0.251 0.000 1.123 118 F CA -0.682 57.497 58.000 0.298 0.000 0.964 118 F CB 1.626 40.773 39.000 0.245 0.000 1.136 118 F HN 0.168 nan 8.300 nan 0.000 0.447 119 L N 3.413 124.899 121.223 0.438 0.000 2.345 119 L HA 0.684 5.029 4.340 0.008 0.000 0.274 119 L C -0.131 176.972 176.870 0.389 0.000 0.999 119 L CA -0.205 54.833 54.840 0.331 0.000 0.849 119 L CB 1.370 43.571 42.059 0.236 0.000 1.220 119 L HN 0.726 nan 8.230 nan 0.000 0.422 120 S N 0.246 116.132 115.700 0.309 0.000 2.694 120 S HA 0.457 4.932 4.470 0.008 0.000 0.273 120 S C -1.208 173.481 174.600 0.148 0.000 1.180 120 S CA -0.707 57.692 58.200 0.331 0.000 0.864 120 S CB 1.131 64.547 63.200 0.359 0.000 1.198 120 S HN 0.576 nan 8.310 nan 0.000 0.499 121 H N -0.006 119.184 119.070 0.201 0.000 2.546 121 H HA 0.649 5.210 4.556 0.008 0.000 0.365 121 H C 0.620 176.079 175.328 0.219 0.000 1.220 121 H CA 0.728 56.798 56.048 0.037 0.000 1.386 121 H CB 0.995 30.538 29.762 -0.364 0.000 1.510 121 H HN 0.891 nan 8.280 nan 0.000 0.591 122 G N -0.718 108.276 108.800 0.323 0.000 2.600 122 G HA2 0.483 4.448 3.960 0.008 0.000 0.293 122 G HA3 0.483 4.448 3.960 0.008 0.000 0.293 122 G C -1.315 173.604 174.900 0.032 0.000 1.408 122 G CA -0.248 44.962 45.100 0.184 0.000 0.782 122 G HN 0.667 nan 8.290 nan 0.000 0.482 123 E N -2.267 117.735 120.200 -0.331 0.000 2.422 123 E HA 0.705 5.060 4.350 0.008 0.000 0.280 123 E C 0.807 176.982 176.600 -0.709 0.000 1.091 123 E CA 0.393 56.578 56.400 -0.358 0.000 0.849 123 E CB 0.628 30.252 29.700 -0.127 0.000 1.353 123 E HN 2.740 nan 8.360 nan 0.000 0.449 124 G N 1.724 110.292 108.800 -0.386 0.000 2.651 124 G HA2 -0.365 3.600 3.960 0.008 0.000 0.315 124 G HA3 -0.365 3.600 3.960 0.008 0.000 0.315 124 G C 0.411 175.120 174.900 -0.319 0.000 1.258 124 G CA 0.792 45.706 45.100 -0.311 0.000 1.002 124 G HN 1.116 nan 8.290 nan 0.000 0.551 125 N N 2.116 120.669 118.700 -0.245 0.000 2.328 125 N HA 0.184 4.929 4.740 0.008 0.000 0.247 125 N C 0.228 175.672 175.510 -0.109 0.000 1.165 125 N CA 0.733 53.689 53.050 -0.156 0.000 0.873 125 N CB 0.111 38.544 38.487 -0.090 0.000 1.125 125 N HN 0.898 nan 8.380 nan 0.000 0.513 126 H N -0.962 118.024 119.070 -0.139 0.000 2.747 126 H HA 0.575 5.136 4.556 0.008 0.000 0.371 126 H C -0.427 174.779 175.328 -0.203 0.000 1.161 126 H CA -0.941 54.985 56.048 -0.204 0.000 1.167 126 H CB 1.761 31.357 29.762 -0.277 0.000 1.732 126 H HN -0.122 nan 8.280 nan 0.000 0.544 127 I N -1.360 119.148 120.570 -0.102 0.000 2.982 127 I HA 0.432 4.607 4.170 0.008 0.000 0.312 127 I C -1.298 174.725 176.117 -0.156 0.000 1.041 127 I CA -1.381 59.871 61.300 -0.081 0.000 1.053 127 I CB 1.038 38.975 38.000 -0.104 0.000 1.248 127 I HN 0.433 nan 8.210 nan 0.000 0.471 128 Y N 2.085 122.397 120.300 0.020 0.000 2.330 128 Y HA 0.759 5.313 4.550 0.008 0.000 0.336 128 Y C 0.742 176.621 175.900 -0.035 0.000 1.036 128 Y CA -0.227 57.888 58.100 0.025 0.000 1.125 128 Y CB 1.592 40.051 38.460 -0.001 0.000 1.194 128 Y HN 0.919 nan 8.280 nan 0.000 0.469 129 A N 2.647 125.531 122.820 0.107 0.000 2.275 129 A HA 0.103 4.428 4.320 0.008 0.000 0.282 129 A C 0.899 178.742 177.584 0.431 0.000 1.275 129 A CA -0.232 51.876 52.037 0.119 0.000 0.842 129 A CB -0.175 18.926 19.000 0.169 0.000 1.280 129 A HN 0.940 nan 8.150 nan 0.000 0.508 130 Y N -0.044 120.479 120.300 0.371 0.000 2.224 130 Y HA -0.214 4.342 4.550 0.010 0.000 0.289 130 Y C 1.644 177.770 175.900 0.375 0.000 1.146 130 Y CA 2.683 60.990 58.100 0.345 0.000 1.182 130 Y CB 0.220 38.813 38.460 0.223 0.000 0.983 130 Y HN 0.703 nan 8.280 nan 0.000 0.524 131 D N -0.897 119.650 120.400 0.245 0.000 2.449 131 D HA 0.344 4.989 4.640 0.008 0.000 0.210 131 D C 0.145 176.476 176.300 0.052 0.000 1.094 131 D CA 0.731 54.763 54.000 0.054 0.000 0.846 131 D CB 0.227 41.022 40.800 -0.008 0.000 1.003 131 D HN 0.226 nan 8.370 nan 0.000 0.504 132 A N 0.513 123.408 122.820 0.124 0.000 2.605 132 A HA 0.488 4.813 4.320 0.008 0.000 0.294 132 A C -0.986 176.580 177.584 -0.029 0.000 1.062 132 A CA -1.086 50.975 52.037 0.039 0.000 0.682 132 A CB 1.357 20.338 19.000 -0.033 0.000 1.278 132 A HN 0.104 nan 8.150 nan 0.000 0.410 133 K N 0.975 121.219 120.400 -0.261 0.000 2.202 133 K HA 0.684 5.009 4.320 0.008 0.000 0.264 133 K C -0.937 175.480 176.600 -0.306 0.000 1.010 133 K CA -0.039 55.931 56.287 -0.528 0.000 0.940 133 K CB 0.712 32.654 32.500 -0.930 0.000 0.983 133 K HN 0.501 nan 8.250 nan 0.000 0.475 134 I N 1.909 122.325 120.570 -0.257 0.000 2.498 134 I HA 0.124 4.299 4.170 0.008 0.000 0.290 134 I C -0.232 175.791 176.117 -0.156 0.000 1.032 134 I CA -1.157 60.034 61.300 -0.182 0.000 1.073 134 I CB 2.027 39.930 38.000 -0.161 0.000 1.251 134 I HN 0.588 nan 8.210 nan 0.000 0.426 135 E N 5.634 125.759 120.200 -0.125 0.000 2.376 135 E HA 0.111 4.466 4.350 0.008 0.000 0.266 135 E C 1.010 177.535 176.600 -0.125 0.000 1.009 135 E CA 0.136 56.483 56.400 -0.089 0.000 0.902 135 E CB 1.402 31.055 29.700 -0.077 0.000 0.972 135 E HN 0.546 nan 8.360 nan 0.000 0.439 136 I N 1.837 122.330 120.570 -0.127 0.000 2.335 136 I HA -0.321 3.854 4.170 0.008 0.000 0.251 136 I C 2.534 178.555 176.117 -0.160 0.000 1.129 136 I CA 1.092 62.287 61.300 -0.175 0.000 1.402 136 I CB -0.210 37.726 38.000 -0.107 0.000 1.069 136 I HN 0.472 nan 8.210 nan 0.000 0.424 137 Q N 0.835 120.560 119.800 -0.125 0.000 2.291 137 Q HA -0.171 4.174 4.340 0.008 0.000 0.205 137 Q C 1.756 177.692 176.000 -0.106 0.000 0.970 137 Q CA 1.942 57.667 55.803 -0.131 0.000 0.876 137 Q CB -0.655 28.016 28.738 -0.111 0.000 0.935 137 Q HN 0.399 nan 8.270 nan 0.000 0.455 138 T N 2.030 116.531 114.554 -0.089 0.000 2.777 138 T HA -0.025 4.330 4.350 0.008 0.000 0.266 138 T C 2.019 176.695 174.700 -0.040 0.000 1.040 138 T CA 1.418 63.481 62.100 -0.060 0.000 1.141 138 T CB -0.134 68.701 68.868 -0.055 0.000 0.868 138 T HN 0.236 nan 8.240 nan 0.000 0.444 139 L N 1.169 122.372 121.223 -0.032 0.000 2.027 139 L HA -0.074 4.271 4.340 0.008 0.000 0.206 139 L C 3.111 180.108 176.870 0.212 0.000 1.074 139 L CA 1.634 56.535 54.840 0.103 0.000 0.745 139 L CB -1.285 40.836 42.059 0.102 0.000 0.898 139 L HN 0.396 nan 8.230 nan 0.000 0.433 140 T N -2.938 111.598 114.554 -0.030 0.000 2.904 140 T HA -0.068 4.287 4.350 0.008 0.000 0.267 140 T C 1.972 176.768 174.700 0.161 0.000 1.059 140 T CA 0.859 62.920 62.100 -0.065 0.000 1.137 140 T CB -0.888 67.679 68.868 -0.501 0.000 0.879 140 T HN 0.377 nan 8.240 nan 0.000 0.467 141 G N 1.424 110.231 108.800 0.012 0.000 2.462 141 G HA2 -0.077 3.888 3.960 0.008 0.000 0.220 141 G HA3 -0.077 3.888 3.960 0.008 0.000 0.220 141 G C 1.295 176.222 174.900 0.044 0.000 1.121 141 G CA 0.485 45.589 45.100 0.006 0.000 0.758 141 G HN 0.431 nan 8.290 nan 0.000 0.559 142 L N -0.488 120.727 121.223 -0.013 0.000 2.465 142 L HA 0.271 4.616 4.340 0.008 0.000 0.224 142 L C 1.517 178.142 176.870 -0.408 0.000 1.145 142 L CA 0.694 55.366 54.840 -0.281 0.000 0.834 142 L CB -0.723 41.017 42.059 -0.532 0.000 0.944 142 L HN 0.252 nan 8.230 nan 0.000 0.451 143 F N -1.351 118.713 119.950 0.190 0.000 2.678 143 F HA 0.195 4.726 4.527 0.005 0.000 0.305 143 F C 1.312 177.299 175.800 0.312 0.000 1.090 143 F CA -0.554 57.567 58.000 0.203 0.000 1.272 143 F CB -0.106 39.058 39.000 0.273 0.000 1.060 143 F HN -0.195 nan 8.300 nan 0.000 0.576 144 K N 0.252 120.951 120.400 0.499 0.000 2.344 144 K HA 0.084 4.409 4.320 0.008 0.000 0.260 144 K C 1.542 178.300 176.600 0.264 0.000 0.988 144 K CA 0.445 56.990 56.287 0.430 0.000 0.909 144 K CB 0.342 32.985 32.500 0.239 0.000 0.968 144 K HN 0.241 nan 8.250 nan 0.000 0.505 145 G N 1.533 110.477 108.800 0.240 0.000 2.422 145 G HA2 -0.237 3.728 3.960 0.008 0.000 0.218 145 G HA3 -0.237 3.728 3.960 0.008 0.000 0.218 145 G C 0.948 175.973 174.900 0.208 0.000 1.140 145 G CA 0.885 46.098 45.100 0.189 0.000 0.775 145 G HN 0.833 nan 8.290 nan 0.000 0.545 146 D N 0.518 121.026 120.400 0.180 0.000 2.269 146 D HA -0.036 4.609 4.640 0.008 0.000 0.208 146 D C 1.761 178.206 176.300 0.241 0.000 0.963 146 D CA 0.636 54.762 54.000 0.210 0.000 0.864 146 D CB -0.093 40.785 40.800 0.130 0.000 0.936 146 D HN 0.134 nan 8.370 nan 0.000 0.505 147 K N -0.336 120.148 120.400 0.140 0.000 2.334 147 K HA 0.107 4.432 4.320 0.008 0.000 0.195 147 K C 0.220 176.790 176.600 -0.050 0.000 1.045 147 K CA 0.002 56.300 56.287 0.019 0.000 1.004 147 K CB 0.366 32.852 32.500 -0.023 0.000 0.837 147 K HN 0.164 nan 8.250 nan 0.000 0.510 148 C N 1.783 121.109 119.300 0.043 0.000 3.123 148 C HA 0.350 4.815 4.460 0.008 0.000 0.284 148 C C 1.306 176.381 174.990 0.142 0.000 1.076 148 C CA -0.711 58.308 59.018 0.002 0.000 1.416 148 C CB -1.198 26.516 27.740 -0.043 0.000 1.841 148 C HN 0.545 nan 8.230 nan 0.000 0.501 149 H N 1.408 120.493 119.070 0.026 0.000 2.423 149 H HA -0.101 4.461 4.556 0.010 0.000 0.297 149 H C 2.222 177.575 175.328 0.041 0.000 1.075 149 H CA 1.483 57.554 56.048 0.038 0.000 1.342 149 H CB 0.449 30.233 29.762 0.037 0.000 1.395 149 H HN 0.746 nan 8.280 nan 0.000 0.530 150 S N 0.508 116.308 115.700 0.167 0.000 2.607 150 S HA 0.013 4.488 4.470 0.008 0.000 0.224 150 S C 1.550 176.195 174.600 0.075 0.000 0.969 150 S CA 0.329 58.605 58.200 0.126 0.000 0.927 150 S CB -0.079 63.203 63.200 0.137 0.000 0.772 150 S HN 0.323 nan 8.310 nan 0.000 0.533 151 L N 1.421 122.663 121.223 0.032 0.000 2.693 151 L HA 0.333 4.678 4.340 0.008 0.000 0.235 151 L C -0.079 176.793 176.870 0.003 0.000 1.127 151 L CA -0.271 54.544 54.840 -0.042 0.000 0.914 151 L CB 0.530 42.502 42.059 -0.145 0.000 1.193 151 L HN 0.139 nan 8.230 nan 0.000 0.502 152 V N 1.316 121.265 119.914 0.059 0.000 2.557 152 V HA 0.124 4.248 4.120 0.008 0.000 0.301 152 V C 1.439 177.583 176.094 0.083 0.000 1.026 152 V CA 1.338 63.684 62.300 0.076 0.000 1.137 152 V CB 0.289 32.160 31.823 0.080 0.000 0.917 152 V HN 0.669 nan 8.190 nan 0.000 0.484 153 G N 4.170 113.034 108.800 0.106 0.000 2.176 153 G HA2 -0.228 3.737 3.960 0.008 0.000 0.253 153 G HA3 -0.228 3.737 3.960 0.008 0.000 0.253 153 G C 0.115 175.123 174.900 0.180 0.000 0.979 153 G CA 0.275 45.472 45.100 0.162 0.000 0.641 153 G HN 0.630 nan 8.290 nan 0.000 0.530 154 K N 0.669 121.092 120.400 0.039 0.000 2.203 154 K HA 0.538 4.862 4.320 0.008 0.000 0.251 154 K C -2.881 173.571 176.600 -0.247 0.000 0.944 154 K CA -2.272 53.950 56.287 -0.107 0.000 0.829 154 K CB 2.215 34.646 32.500 -0.114 0.000 1.125 154 K HN -0.075 nan 8.250 nan 0.000 0.430 155 P HA 0.057 nan 4.420 nan 0.000 0.271 155 P C -1.265 175.883 177.300 -0.252 0.000 1.220 155 P CA -0.088 62.763 63.100 -0.414 0.000 0.768 155 P CB 0.441 31.826 31.700 -0.525 0.000 0.848 156 K N 3.595 123.845 120.400 -0.251 0.000 2.507 156 K HA 0.479 4.804 4.320 0.008 0.000 0.253 156 K C -0.604 175.929 176.600 -0.112 0.000 0.969 156 K CA -0.293 55.839 56.287 -0.258 0.000 0.908 156 K CB 0.945 33.117 32.500 -0.546 0.000 1.127 156 K HN 0.399 nan 8.250 nan 0.000 0.437 157 I N 3.848 124.238 120.570 -0.300 0.000 2.362 157 I HA 0.359 4.534 4.170 0.008 0.000 0.289 157 I C -0.859 175.005 176.117 -0.421 0.000 0.994 157 I CA -0.763 60.438 61.300 -0.166 0.000 1.158 157 I CB 0.727 38.608 38.000 -0.197 0.000 1.315 157 I HN 0.337 nan 8.210 nan 0.000 0.451 158 F N 6.789 126.732 119.950 -0.011 0.000 2.458 158 F HA 0.604 5.136 4.527 0.008 0.000 0.336 158 F C 0.044 175.847 175.800 0.006 0.000 1.114 158 F CA -0.613 57.387 58.000 0.000 0.000 0.987 158 F CB 1.442 40.510 39.000 0.113 0.000 1.130 158 F HN 0.152 nan 8.300 nan 0.000 0.458 159 I N 4.948 125.596 120.570 0.131 0.000 2.466 159 I HA 0.457 4.632 4.170 0.008 0.000 0.289 159 I C -1.076 175.164 176.117 0.205 0.000 1.026 159 I CA -0.573 60.820 61.300 0.155 0.000 1.078 159 I CB 2.033 40.119 38.000 0.144 0.000 1.249 159 I HN 0.394 nan 8.210 nan 0.000 0.429 160 I N 5.634 126.281 120.570 0.127 0.000 2.439 160 I HA 0.218 4.393 4.170 0.008 0.000 0.283 160 I C -0.484 175.729 176.117 0.159 0.000 1.023 160 I CA -0.463 60.931 61.300 0.156 0.000 1.100 160 I CB 1.775 39.751 38.000 -0.039 0.000 1.238 160 I HN 0.459 nan 8.210 nan 0.000 0.445 161 Q N 6.315 126.259 119.800 0.240 0.000 2.398 161 Q HA 0.855 5.200 4.340 0.008 0.000 0.251 161 Q C -1.205 174.907 176.000 0.186 0.000 0.999 161 Q CA -0.340 55.592 55.803 0.214 0.000 0.874 161 Q CB 1.419 30.326 28.738 0.283 0.000 1.215 161 Q HN 0.757 nan 8.270 nan 0.000 0.470 162 A N 2.575 125.481 122.820 0.143 0.000 2.590 162 A HA 0.489 4.813 4.320 0.008 0.000 0.296 162 A C -0.809 176.836 177.584 0.102 0.000 1.050 162 A CA -0.786 51.331 52.037 0.134 0.000 0.697 162 A CB 0.379 19.473 19.000 0.157 0.000 1.277 162 A HN 0.727 nan 8.150 nan 0.000 0.411 163 C N 0.530 119.891 119.300 0.101 0.000 2.727 163 C HA 0.414 4.878 4.460 0.008 0.000 0.401 163 C C 1.639 176.649 174.990 0.033 0.000 1.294 163 C CA 0.067 59.136 59.018 0.085 0.000 2.134 163 C CB -0.161 27.661 27.740 0.137 0.000 2.724 163 C HN 0.845 nan 8.230 nan 0.000 0.677 164 R N 0.801 121.293 120.500 -0.012 0.000 2.572 164 R HA 0.405 4.749 4.340 0.008 0.000 0.370 164 R C 0.448 176.650 176.300 -0.163 0.000 1.005 164 R CA 0.362 56.400 56.100 -0.103 0.000 1.146 164 R CB 0.646 30.882 30.300 -0.107 0.000 1.390 164 R HN 0.990 nan 8.270 nan 0.000 0.553 165 G N 1.194 109.902 108.800 -0.152 0.000 2.345 165 G HA2 -0.117 3.848 3.960 0.008 0.000 0.285 165 G HA3 -0.117 3.848 3.960 0.008 0.000 0.285 165 G C -1.225 173.468 174.900 -0.345 0.000 1.297 165 G CA -0.716 44.250 45.100 -0.223 0.000 0.875 165 G HN 0.244 nan 8.290 nan 0.000 0.506 166 N N -0.460 117.981 118.700 -0.432 0.000 2.275 166 N HA 0.159 4.904 4.740 0.008 0.000 0.236 166 N C -0.413 174.633 175.510 -0.773 0.000 1.154 166 N CA -0.495 52.147 53.050 -0.679 0.000 0.866 166 N CB 0.655 38.978 38.487 -0.274 0.000 1.093 166 N HN 0.261 nan 8.380 nan 0.000 0.515 167 Q N 1.326 120.755 119.800 -0.619 0.000 2.256 167 Q HA 0.138 4.483 4.340 0.008 0.000 0.254 167 Q C -1.151 174.762 176.000 -0.145 0.000 0.916 167 Q CA 0.021 55.613 55.803 -0.352 0.000 0.932 167 Q CB 1.374 29.869 28.738 -0.405 0.000 1.207 167 Q HN 0.429 nan 8.270 nan 0.000 0.426 168 H N 2.098 121.153 119.070 -0.025 0.000 2.581 168 H HA 0.117 4.678 4.556 0.008 0.000 0.308 168 H C -0.675 174.795 175.328 0.237 0.000 1.040 168 H CA -0.682 55.488 56.048 0.203 0.000 1.231 168 H CB 0.887 30.827 29.762 0.297 0.000 1.396 168 H HN 0.461 nan 8.280 nan 0.000 0.467 169 D N 3.842 124.488 120.400 0.409 0.000 2.424 169 D HA 0.001 4.646 4.640 0.008 0.000 0.244 169 D C -0.159 176.186 176.300 0.076 0.000 1.134 169 D CA -0.070 54.027 54.000 0.161 0.000 0.881 169 D CB 0.982 41.648 40.800 -0.223 0.000 1.191 169 D HN 0.311 nan 8.370 nan 0.000 0.445 170 V N 1.638 121.586 119.914 0.057 0.000 2.837 170 V HA 0.715 4.840 4.120 0.008 0.000 0.310 170 V C -2.339 173.758 176.094 0.004 0.000 1.059 170 V CA -1.613 60.696 62.300 0.015 0.000 1.004 170 V CB 1.299 33.136 31.823 0.024 0.000 1.045 170 V HN 0.485 nan 8.190 nan 0.000 0.465 171 P HA 0.506 nan 4.420 nan 0.000 0.284 171 P C -0.666 176.629 177.300 -0.008 0.000 1.253 171 P CA -0.190 62.903 63.100 -0.011 0.000 0.800 171 P CB 1.616 33.304 31.700 -0.021 0.000 0.961 172 V N 0.923 120.833 119.914 -0.008 0.000 3.141 172 V HA 0.767 4.892 4.120 0.008 0.000 0.312 172 V C 0.028 176.116 176.094 -0.010 0.000 1.157 172 V CA -1.276 61.020 62.300 -0.006 0.000 1.041 172 V CB 1.814 33.636 31.823 -0.001 0.000 1.071 172 V HN 0.579 nan 8.190 nan 0.000 0.441 173 I N -1.270 119.295 120.570 -0.009 0.000 2.740 173 I HA 0.893 5.068 4.170 0.008 0.000 0.303 173 I C -2.477 173.636 176.117 -0.007 0.000 1.044 173 I CA -2.087 59.207 61.300 -0.010 0.000 1.064 173 I CB 1.629 39.622 38.000 -0.012 0.000 1.249 173 I HN 0.553 nan 8.210 nan 0.000 0.433 174 P HA 0.397 nan 4.420 nan 0.000 0.274 174 P C -0.450 176.847 177.300 -0.005 0.000 1.237 174 P CA -0.483 62.614 63.100 -0.005 0.000 0.793 174 P CB 0.737 32.433 31.700 -0.005 0.000 0.977 198 Y N 3.694 124.014 120.300 0.032 0.000 2.421 198 Y HA 0.023 4.578 4.550 0.008 0.000 0.424 198 Y C 1.439 177.361 175.900 0.037 0.000 1.157 198 Y CA 1.346 59.469 58.100 0.038 0.000 1.624 198 Y CB -2.014 36.475 38.460 0.049 0.000 1.127 198 Y HN 0.583 nan 8.280 nan 0.000 0.443 199 T N 0.907 115.571 114.554 0.184 0.000 2.726 199 T HA 0.649 5.004 4.350 0.008 0.000 0.294 199 T C 0.141 174.915 174.700 0.123 0.000 1.013 199 T CA -0.999 61.173 62.100 0.120 0.000 0.996 199 T CB 1.389 70.309 68.868 0.086 0.000 1.016 199 T HN 0.463 nan 8.240 nan 0.000 0.529 200 L N 0.943 122.224 121.223 0.097 0.000 2.333 200 L HA 0.527 4.872 4.340 0.008 0.000 0.269 200 L C -2.100 174.823 176.870 0.089 0.000 1.010 200 L CA -2.526 52.372 54.840 0.097 0.000 0.818 200 L CB 1.753 43.876 42.059 0.107 0.000 1.306 200 L HN 0.588 nan 8.230 nan 0.000 0.430 201 P HA 0.155 nan 4.420 nan 0.000 0.271 201 P C 0.098 177.470 177.300 0.120 0.000 1.216 201 P CA -0.335 62.821 63.100 0.093 0.000 0.776 201 P CB 1.076 32.831 31.700 0.091 0.000 0.881 202 A N 2.723 125.610 122.820 0.112 0.000 2.125 202 A HA -0.009 4.316 4.320 0.008 0.000 0.219 202 A C 1.978 179.688 177.584 0.210 0.000 1.156 202 A CA 1.654 53.779 52.037 0.145 0.000 0.671 202 A CB -1.182 17.887 19.000 0.115 0.000 0.794 202 A HN 0.666 nan 8.150 nan 0.000 0.459 203 G N -1.015 107.888 108.800 0.171 0.000 2.985 203 G HA2 0.398 4.363 3.960 0.008 0.000 0.209 203 G HA3 0.398 4.363 3.960 0.008 0.000 0.209 203 G C 0.671 175.767 174.900 0.328 0.000 1.165 203 G CA 0.557 45.767 45.100 0.184 0.000 0.776 203 G HN 0.740 nan 8.290 nan 0.000 0.541 204 A N 0.177 123.179 122.820 0.303 0.000 2.366 204 A HA 0.470 4.795 4.320 0.008 0.000 0.249 204 A C 0.841 178.638 177.584 0.354 0.000 1.084 204 A CA 0.321 52.534 52.037 0.294 0.000 0.794 204 A CB 0.177 19.299 19.000 0.204 0.000 1.034 204 A HN 0.350 nan 8.150 nan 0.000 0.491 205 D N -1.622 118.964 120.400 0.309 0.000 3.068 205 D HA -0.150 4.495 4.640 0.008 0.000 0.218 205 D C -0.655 175.720 176.300 0.125 0.000 1.145 205 D CA 1.233 55.369 54.000 0.227 0.000 0.896 205 D CB -1.802 39.099 40.800 0.168 0.000 1.105 205 D HN 0.422 nan 8.370 nan 0.000 0.423 206 F N 0.019 120.079 119.950 0.182 0.000 2.379 206 F HA 0.510 5.042 4.527 0.008 0.000 0.332 206 F C 0.712 176.645 175.800 0.221 0.000 1.096 206 F CA -0.852 57.276 58.000 0.212 0.000 1.105 206 F CB 1.078 40.196 39.000 0.197 0.000 1.189 206 F HN -0.125 nan 8.300 nan 0.000 0.515 207 L N 4.763 126.242 121.223 0.427 0.000 2.404 207 L HA 0.498 4.843 4.340 0.008 0.000 0.272 207 L C -1.336 175.775 176.870 0.402 0.000 0.980 207 L CA -0.641 54.426 54.840 0.380 0.000 0.836 207 L CB 1.105 43.355 42.059 0.317 0.000 1.238 207 L HN 0.406 nan 8.230 nan 0.000 0.408 208 M N 4.911 124.735 119.600 0.373 0.000 2.088 208 M HA 0.381 4.866 4.480 0.008 0.000 0.346 208 M C -1.035 175.420 176.300 0.260 0.000 1.111 208 M CA -0.153 55.316 55.300 0.281 0.000 1.017 208 M CB 0.801 33.565 32.600 0.273 0.000 1.568 208 M HN 0.545 nan 8.290 nan 0.000 0.445 209 C N 4.768 124.153 119.300 0.140 0.000 2.264 209 C HA 0.576 5.041 4.460 0.008 0.000 0.322 209 C C -0.354 174.654 174.990 0.031 0.000 1.210 209 C CA -1.007 58.151 59.018 0.234 0.000 1.539 209 C CB -1.006 26.924 27.740 0.317 0.000 2.167 209 C HN 0.673 nan 8.230 nan 0.000 0.463 210 Y N 1.333 121.695 120.300 0.104 0.000 2.361 210 Y HA 0.314 4.870 4.550 0.009 0.000 0.332 210 Y C 1.734 177.360 175.900 -0.456 0.000 1.101 210 Y CA -0.162 57.888 58.100 -0.083 0.000 1.137 210 Y CB 1.516 39.962 38.460 -0.024 0.000 1.207 210 Y HN 0.733 nan 8.280 nan 0.000 0.463 211 S N 0.681 116.061 115.700 -0.533 0.000 2.447 211 S HA 0.019 4.494 4.470 0.008 0.000 0.233 211 S C 0.328 174.765 174.600 -0.272 0.000 1.006 211 S CA 0.648 58.252 58.200 -0.993 0.000 0.957 211 S CB -0.105 62.839 63.200 -0.426 0.000 0.773 211 S HN 0.421 nan 8.310 nan 0.000 0.507 212 V N -0.129 119.752 119.914 -0.056 0.000 3.178 212 V HA 0.728 4.853 4.120 0.008 0.000 0.302 212 V C -0.299 175.827 176.094 0.053 0.000 1.262 212 V CA -0.785 61.534 62.300 0.031 0.000 1.030 212 V CB 1.520 33.384 31.823 0.069 0.000 1.074 212 V HN 0.555 nan 8.190 nan 0.000 0.438 213 A N 3.133 125.998 122.820 0.076 0.000 2.429 213 A HA 0.381 4.706 4.320 0.008 0.000 0.242 213 A C 0.281 177.951 177.584 0.142 0.000 1.088 213 A CA 0.006 52.107 52.037 0.107 0.000 0.784 213 A CB -0.114 18.982 19.000 0.161 0.000 1.038 213 A HN 0.908 nan 8.150 nan 0.000 0.501 214 E N -0.460 119.733 120.200 -0.011 0.000 2.452 214 E HA 0.303 4.658 4.350 0.008 0.000 0.261 214 E C 1.139 177.623 176.600 -0.194 0.000 0.987 214 E CA 1.130 57.451 56.400 -0.131 0.000 0.926 214 E CB 0.142 29.737 29.700 -0.174 0.000 0.934 214 E HN 1.305 nan 8.360 nan 0.000 0.452 215 G N 2.244 110.894 108.800 -0.250 0.000 2.176 215 G HA2 -0.299 3.666 3.960 0.008 0.000 0.253 215 G HA3 -0.299 3.666 3.960 0.008 0.000 0.253 215 G C -0.380 174.256 174.900 -0.439 0.000 0.979 215 G CA -0.004 44.869 45.100 -0.379 0.000 0.641 215 G HN 0.503 nan 8.290 nan 0.000 0.530 216 Y N -0.911 119.296 120.300 -0.155 0.000 2.528 216 Y HA 0.690 5.245 4.550 0.008 0.000 0.335 216 Y C 0.646 176.466 175.900 -0.134 0.000 1.093 216 Y CA -1.482 56.524 58.100 -0.157 0.000 1.134 216 Y CB 0.832 39.263 38.460 -0.049 0.000 1.253 216 Y HN 0.082 nan 8.280 nan 0.000 0.478 217 Y N 0.510 120.827 120.300 0.027 0.000 2.457 217 Y HA 0.240 4.795 4.550 0.008 0.000 0.341 217 Y C 0.627 176.382 175.900 -0.242 0.000 1.240 217 Y CA -0.335 57.644 58.100 -0.202 0.000 1.437 217 Y CB 0.854 39.016 38.460 -0.497 0.000 1.328 217 Y HN 0.385 nan 8.280 nan 0.000 0.588 218 S N 0.715 116.333 115.700 -0.137 0.000 2.566 218 S HA 0.579 5.054 4.470 0.008 0.000 0.298 218 S C -1.491 172.819 174.600 -0.483 0.000 1.083 218 S CA -0.660 57.413 58.200 -0.210 0.000 0.978 218 S CB 0.419 63.601 63.200 -0.030 0.000 1.073 218 S HN 0.661 nan 8.310 nan 0.000 0.491 219 H N 1.355 120.206 119.070 -0.365 0.000 2.492 219 H HA 0.654 5.215 4.556 0.008 0.000 0.345 219 H C -0.037 175.000 175.328 -0.484 0.000 1.136 219 H CA -0.703 54.949 56.048 -0.659 0.000 1.202 219 H CB 1.273 30.043 29.762 -1.654 0.000 1.524 219 H HN 0.505 nan 8.280 nan 0.000 0.506 220 R N 1.938 122.327 120.500 -0.185 0.000 2.538 220 R HA 0.245 4.590 4.340 0.008 0.000 0.292 220 R C -1.134 175.189 176.300 0.039 0.000 1.008 220 R CA -0.646 55.439 56.100 -0.025 0.000 0.896 220 R CB 1.242 31.545 30.300 0.005 0.000 1.187 220 R HN 0.708 nan 8.270 nan 0.000 0.440 221 E N 1.958 122.240 120.200 0.138 0.000 2.313 221 E HA 0.036 4.391 4.350 0.008 0.000 0.276 221 E C 0.774 177.442 176.600 0.112 0.000 1.031 221 E CA 0.051 56.549 56.400 0.162 0.000 0.857 221 E CB 1.617 31.452 29.700 0.225 0.000 1.040 221 E HN 0.745 nan 8.360 nan 0.000 0.408 222 T N -0.967 113.643 114.554 0.094 0.000 2.962 222 T HA -0.091 4.264 4.350 0.008 0.000 0.270 222 T C 1.467 176.207 174.700 0.066 0.000 1.088 222 T CA 0.684 62.827 62.100 0.072 0.000 1.127 222 T CB 0.102 69.007 68.868 0.062 0.000 0.883 222 T HN 0.223 nan 8.240 nan 0.000 0.493 223 V N 1.486 121.443 119.914 0.072 0.000 2.806 223 V HA 0.130 4.255 4.120 0.008 0.000 0.239 223 V C 2.338 178.470 176.094 0.063 0.000 1.113 223 V CA 0.655 62.991 62.300 0.059 0.000 1.137 223 V CB -0.241 31.612 31.823 0.050 0.000 0.865 223 V HN 0.351 nan 8.190 nan 0.000 0.482 224 N N 0.510 119.259 118.700 0.082 0.000 2.457 224 N HA 0.180 4.924 4.740 0.008 0.000 0.180 224 N C 0.976 176.542 175.510 0.093 0.000 1.050 224 N CA 1.181 54.280 53.050 0.082 0.000 0.906 224 N CB 0.458 39.002 38.487 0.096 0.000 0.968 224 N HN 0.584 nan 8.380 nan 0.000 0.445 225 G N -0.020 108.846 108.800 0.109 0.000 2.549 225 G HA2 -0.188 3.777 3.960 0.008 0.000 0.404 225 G HA3 -0.188 3.777 3.960 0.008 0.000 0.404 225 G C -0.480 174.520 174.900 0.167 0.000 1.292 225 G CA -0.243 44.926 45.100 0.116 0.000 0.935 225 G HN 0.374 nan 8.290 nan 0.000 0.512 226 S N -0.445 115.359 115.700 0.173 0.000 2.579 226 S HA 0.331 4.806 4.470 0.008 0.000 0.275 226 S C 1.201 176.018 174.600 0.362 0.000 1.345 226 S CA 0.719 59.053 58.200 0.223 0.000 1.031 226 S CB 0.827 64.157 63.200 0.217 0.000 0.892 226 S HN 0.858 nan 8.310 nan 0.000 0.529 227 W N 1.021 122.428 121.300 0.178 0.000 2.317 227 W HA -0.138 4.527 4.660 0.008 0.000 0.318 227 W C 2.309 178.936 176.519 0.181 0.000 1.227 227 W CA 1.107 58.548 57.345 0.161 0.000 1.269 227 W CB -1.595 27.975 29.460 0.182 0.000 1.155 227 W HN 1.005 nan 8.180 nan 0.000 0.484 228 Y N 0.505 121.015 120.300 0.351 0.000 2.163 228 Y HA -0.202 4.352 4.550 0.008 0.000 0.288 228 Y C 2.288 178.287 175.900 0.166 0.000 1.136 228 Y CA 1.826 60.066 58.100 0.234 0.000 1.147 228 Y CB -0.718 37.874 38.460 0.221 0.000 0.987 228 Y HN -0.250 nan 8.280 nan 0.000 0.509 229 I N 0.612 121.261 120.570 0.133 0.000 2.315 229 I HA -0.286 3.889 4.170 0.008 0.000 0.248 229 I C 2.243 178.342 176.117 -0.031 0.000 1.117 229 I CA 1.387 62.674 61.300 -0.021 0.000 1.404 229 I CB -1.455 36.601 38.000 0.093 0.000 1.071 229 I HN 0.423 nan 8.210 nan 0.000 0.419 230 Q N 0.506 120.337 119.800 0.052 0.000 2.061 230 Q HA -0.226 4.119 4.340 0.008 0.000 0.204 230 Q C 1.846 177.833 176.000 -0.021 0.000 0.984 230 Q CA 1.743 57.562 55.803 0.028 0.000 0.846 230 Q CB -0.062 28.722 28.738 0.077 0.000 0.902 230 Q HN 0.485 nan 8.270 nan 0.000 0.421 231 D N 0.403 120.793 120.400 -0.016 0.000 2.149 231 D HA -0.119 4.526 4.640 0.008 0.000 0.201 231 D C 1.872 178.108 176.300 -0.107 0.000 0.972 231 D CA 0.517 54.491 54.000 -0.043 0.000 0.835 231 D CB -0.178 40.621 40.800 -0.002 0.000 0.966 231 D HN 0.086 nan 8.370 nan 0.000 0.476 232 L N 0.756 121.843 121.223 -0.225 0.000 2.012 232 L HA -0.188 4.157 4.340 0.008 0.000 0.210 232 L C 2.213 178.973 176.870 -0.183 0.000 1.073 232 L CA 1.699 56.377 54.840 -0.271 0.000 0.748 232 L CB -0.647 41.132 42.059 -0.468 0.000 0.891 232 L HN 0.043 nan 8.230 nan 0.000 0.431 233 C N -0.363 118.840 119.300 -0.161 0.000 2.425 233 C HA -0.141 4.324 4.460 0.008 0.000 0.277 233 C C 2.707 177.623 174.990 -0.124 0.000 1.280 233 C CA 1.005 59.931 59.018 -0.153 0.000 1.744 233 C CB -0.920 26.752 27.740 -0.114 0.000 1.989 233 C HN 0.688 nan 8.230 nan 0.000 0.491 234 E N 0.341 120.487 120.200 -0.091 0.000 2.051 234 E HA -0.200 4.155 4.350 0.008 0.000 0.192 234 E C 2.160 178.713 176.600 -0.079 0.000 0.991 234 E CA 1.215 57.568 56.400 -0.078 0.000 0.799 234 E CB -0.095 29.573 29.700 -0.054 0.000 0.748 234 E HN 0.434 nan 8.360 nan 0.000 0.449 235 M N 0.487 120.062 119.600 -0.041 0.000 2.175 235 M HA -0.124 4.361 4.480 0.008 0.000 0.264 235 M C 2.445 178.755 176.300 0.015 0.000 1.063 235 M CA 1.069 56.394 55.300 0.042 0.000 1.119 235 M CB -0.858 31.782 32.600 0.068 0.000 1.377 235 M HN 0.231 nan 8.290 nan 0.000 0.415 236 L N -0.487 120.695 121.223 -0.067 0.000 2.012 236 L HA -0.161 4.184 4.340 0.008 0.000 0.210 236 L C 2.681 179.488 176.870 -0.106 0.000 1.073 236 L CA 1.491 56.268 54.840 -0.105 0.000 0.748 236 L CB -1.475 40.415 42.059 -0.281 0.000 0.891 236 L HN 0.375 nan 8.230 nan 0.000 0.431 237 G N -0.255 108.466 108.800 -0.131 0.000 2.440 237 G HA2 -0.312 3.653 3.960 0.008 0.000 0.218 237 G HA3 -0.312 3.653 3.960 0.008 0.000 0.218 237 G C 1.739 176.549 174.900 -0.150 0.000 1.154 237 G CA 1.055 46.078 45.100 -0.128 0.000 0.767 237 G HN 0.294 nan 8.290 nan 0.000 0.552 238 K N -1.357 118.901 120.400 -0.236 0.000 2.098 238 K HA 0.095 4.420 4.320 0.008 0.000 0.203 238 K C 1.371 177.698 176.600 -0.456 0.000 1.051 238 K CA 0.634 56.646 56.287 -0.457 0.000 0.957 238 K CB 0.072 32.095 32.500 -0.795 0.000 0.738 238 K HN 0.408 nan 8.250 nan 0.000 0.447 239 Y N -1.622 118.686 120.300 0.012 0.000 2.527 239 Y HA 0.300 4.855 4.550 0.008 0.000 0.247 239 Y C 1.657 177.601 175.900 0.074 0.000 1.138 239 Y CA -0.183 57.943 58.100 0.044 0.000 1.228 239 Y CB 0.459 38.937 38.460 0.030 0.000 1.252 239 Y HN 0.087 nan 8.280 nan 0.000 0.531 240 G N 0.247 109.149 108.800 0.169 0.000 2.432 240 G HA2 -0.262 3.703 3.960 0.008 0.000 0.219 240 G HA3 -0.262 3.703 3.960 0.008 0.000 0.219 240 G C 1.693 176.727 174.900 0.224 0.000 1.135 240 G CA 1.460 46.664 45.100 0.174 0.000 0.767 240 G HN 0.417 nan 8.290 nan 0.000 0.550 241 S N -0.151 115.662 115.700 0.189 0.000 2.593 241 S HA 0.184 4.659 4.470 0.008 0.000 0.217 241 S C 1.839 176.628 174.600 0.315 0.000 0.966 241 S CA 0.990 59.326 58.200 0.227 0.000 0.914 241 S CB 0.147 63.454 63.200 0.178 0.000 0.776 241 S HN 0.529 nan 8.310 nan 0.000 0.523 242 S N 0.606 116.490 115.700 0.307 0.000 3.186 242 S HA 0.419 4.894 4.470 0.008 0.000 0.253 242 S C 0.367 175.198 174.600 0.385 0.000 1.071 242 S CA -0.508 57.937 58.200 0.408 0.000 0.796 242 S CB -0.537 62.868 63.200 0.340 0.000 0.818 242 S HN 0.368 nan 8.310 nan 0.000 0.498 243 L N 2.631 124.012 121.223 0.262 0.000 2.453 243 L HA 0.411 4.756 4.340 0.008 0.000 0.261 243 L C 0.821 177.653 176.870 -0.063 0.000 1.179 243 L CA -0.415 54.512 54.840 0.145 0.000 0.813 243 L CB 0.321 42.399 42.059 0.032 0.000 1.110 243 L HN 0.363 nan 8.230 nan 0.000 0.466 244 E N 0.628 120.693 120.200 -0.225 0.000 2.398 244 E HA -0.095 4.260 4.350 0.008 0.000 0.263 244 E C 0.347 176.817 176.600 -0.216 0.000 1.046 244 E CA 0.059 56.110 56.400 -0.582 0.000 0.908 244 E CB 0.792 30.289 29.700 -0.339 0.000 0.963 244 E HN 0.414 nan 8.360 nan 0.000 0.431 245 F N 2.947 122.704 119.950 -0.321 0.000 2.186 245 F HA -0.190 4.342 4.527 0.010 0.000 0.299 245 F C 2.450 178.130 175.800 -0.201 0.000 1.090 245 F CA 2.152 60.065 58.000 -0.145 0.000 1.307 245 F CB -0.433 38.555 39.000 -0.020 0.000 1.019 245 F HN 0.599 nan 8.300 nan 0.000 0.489 246 T N -2.388 112.004 114.554 -0.271 0.000 2.867 246 T HA -0.203 4.152 4.350 0.008 0.000 0.268 246 T C 1.900 176.384 174.700 -0.359 0.000 1.057 246 T CA 1.338 63.132 62.100 -0.509 0.000 1.136 246 T CB -0.684 68.063 68.868 -0.203 0.000 0.874 246 T HN 0.546 nan 8.240 nan 0.000 0.466 247 E N 0.778 120.865 120.200 -0.188 0.000 2.058 247 E HA -0.130 4.225 4.350 0.008 0.000 0.194 247 E C 2.208 178.700 176.600 -0.180 0.000 0.997 247 E CA 1.158 57.483 56.400 -0.124 0.000 0.801 247 E CB -0.336 29.309 29.700 -0.092 0.000 0.746 247 E HN 0.618 nan 8.360 nan 0.000 0.450 248 L N 0.600 121.681 121.223 -0.236 0.000 2.017 248 L HA -0.165 4.180 4.340 0.008 0.000 0.208 248 L C 2.433 179.126 176.870 -0.294 0.000 1.073 248 L CA 1.062 55.768 54.840 -0.224 0.000 0.745 248 L CB -0.174 41.797 42.059 -0.148 0.000 0.894 248 L HN 0.261 nan 8.230 nan 0.000 0.432 249 L N -0.566 120.337 121.223 -0.533 0.000 2.079 249 L HA -0.247 4.098 4.340 0.008 0.000 0.210 249 L C 2.475 179.284 176.870 -0.102 0.000 1.081 249 L CA 1.827 56.386 54.840 -0.468 0.000 0.752 249 L CB -0.973 40.504 42.059 -0.971 0.000 0.896 249 L HN 0.325 nan 8.230 nan 0.000 0.433 250 T N 0.217 114.751 114.554 -0.033 0.000 2.788 250 T HA -0.146 4.209 4.350 0.008 0.000 0.268 250 T C 1.964 176.700 174.700 0.061 0.000 1.044 250 T CA 1.135 63.326 62.100 0.151 0.000 1.139 250 T CB -0.215 68.739 68.868 0.144 0.000 0.867 250 T HN 0.217 nan 8.240 nan 0.000 0.454 251 L N 0.730 121.944 121.223 -0.016 0.000 2.046 251 L HA -0.093 4.252 4.340 0.008 0.000 0.208 251 L C 2.680 179.561 176.870 0.019 0.000 1.077 251 L CA 0.950 55.781 54.840 -0.015 0.000 0.747 251 L CB -0.898 41.127 42.059 -0.056 0.000 0.896 251 L HN 0.148 nan 8.230 nan 0.000 0.432 252 V N 0.197 120.118 119.914 0.012 0.000 2.332 252 V HA -0.287 3.838 4.120 0.008 0.000 0.248 252 V C 2.272 178.440 176.094 0.125 0.000 1.055 252 V CA 1.888 64.214 62.300 0.044 0.000 1.038 252 V CB -0.752 31.071 31.823 0.001 0.000 0.651 252 V HN 0.478 nan 8.190 nan 0.000 0.450 253 N N 0.208 119.003 118.700 0.158 0.000 2.061 253 N HA -0.208 4.537 4.740 0.008 0.000 0.193 253 N C 1.970 177.542 175.510 0.103 0.000 1.030 253 N CA 1.793 54.943 53.050 0.166 0.000 0.856 253 N CB -0.456 38.136 38.487 0.174 0.000 1.023 253 N HN 0.450 nan 8.380 nan 0.000 0.424 254 R N 0.977 121.518 120.500 0.069 0.000 2.073 254 R HA -0.027 4.318 4.340 0.008 0.000 0.234 254 R C 1.785 178.097 176.300 0.021 0.000 1.134 254 R CA 1.152 57.273 56.100 0.036 0.000 0.952 254 R CB 0.126 30.439 30.300 0.021 0.000 0.850 254 R HN 0.037 nan 8.270 nan 0.000 0.433 255 K N 0.025 120.439 120.400 0.024 0.000 2.032 255 K HA -0.113 4.212 4.320 0.008 0.000 0.209 255 K C 2.045 178.634 176.600 -0.019 0.000 1.048 255 K CA 1.426 57.712 56.287 -0.003 0.000 0.927 255 K CB -0.510 31.993 32.500 0.005 0.000 0.712 255 K HN 0.125 nan 8.250 nan 0.000 0.441 256 V N 1.463 121.409 119.914 0.053 0.000 2.515 256 V HA -0.165 3.960 4.120 0.008 0.000 0.250 256 V C 2.132 178.247 176.094 0.036 0.000 1.058 256 V CA 1.680 64.035 62.300 0.093 0.000 1.064 256 V CB -0.424 31.564 31.823 0.275 0.000 0.675 256 V HN 0.233 nan 8.190 nan 0.000 0.461 257 S N -0.640 115.083 115.700 0.038 0.000 2.481 257 S HA -0.157 4.318 4.470 0.008 0.000 0.231 257 S C 1.873 176.445 174.600 -0.048 0.000 0.996 257 S CA 0.858 59.067 58.200 0.015 0.000 0.942 257 S CB -0.178 63.034 63.200 0.020 0.000 0.768 257 S HN 0.685 nan 8.310 nan 0.000 0.520 258 Q N 0.435 120.183 119.800 -0.087 0.000 2.269 258 Q HA 0.113 4.458 4.340 0.008 0.000 0.201 258 Q C 0.606 176.477 176.000 -0.215 0.000 0.946 258 Q CA 0.428 56.158 55.803 -0.122 0.000 0.877 258 Q CB 0.164 28.840 28.738 -0.103 0.000 0.963 258 Q HN 0.421 nan 8.270 nan 0.000 0.472 259 R N 1.447 121.730 120.500 -0.362 0.000 2.679 259 R HA 0.247 4.592 4.340 0.008 0.000 0.269 259 R C 0.054 176.010 176.300 -0.573 0.000 1.076 259 R CA 0.244 55.939 56.100 -0.675 0.000 1.160 259 R CB 0.497 29.957 30.300 -1.399 0.000 1.054 259 R HN 0.147 nan 8.270 nan 0.000 0.507 260 R N -1.235 118.976 120.500 -0.481 0.000 2.710 260 R HA 0.308 4.653 4.340 0.008 0.000 0.270 260 R C -1.374 174.979 176.300 0.089 0.000 1.021 260 R CA -0.981 55.056 56.100 -0.106 0.000 0.889 260 R CB 0.876 31.120 30.300 -0.094 0.000 1.243 260 R HN 0.241 nan 8.270 nan 0.000 0.464 261 V N 2.957 122.985 119.914 0.189 0.000 2.390 261 V HA -0.016 4.109 4.120 0.008 0.000 0.260 261 V C 0.442 176.552 176.094 0.028 0.000 1.043 261 V CA 0.387 62.793 62.300 0.177 0.000 1.047 261 V CB 0.510 32.407 31.823 0.124 0.000 1.066 261 V HN 0.786 nan 8.190 nan 0.000 0.481 262 D N 3.619 124.013 120.400 -0.011 0.000 2.162 262 D HA 0.050 4.695 4.640 0.008 0.000 0.203 262 D C 0.189 176.135 176.300 -0.590 0.000 0.967 262 D CA 1.464 55.280 54.000 -0.306 0.000 0.840 262 D CB 0.353 40.972 40.800 -0.302 0.000 0.972 262 D HN 0.480 nan 8.370 nan 0.000 0.482 263 F N -0.632 119.362 119.950 0.073 0.000 2.578 263 F HA 0.399 4.930 4.527 0.008 0.000 0.311 263 F C -0.351 175.493 175.800 0.073 0.000 1.094 263 F CA -1.001 57.036 58.000 0.062 0.000 0.923 263 F CB 2.531 41.564 39.000 0.055 0.000 1.230 263 F HN -0.214 nan 8.300 nan 0.000 0.450 264 C N 1.962 121.414 119.300 0.253 0.000 3.113 264 C HA 0.543 5.008 4.460 0.008 0.000 0.376 264 C C 0.913 175.982 174.990 0.133 0.000 1.077 264 C CA -0.162 58.959 59.018 0.172 0.000 1.253 264 C CB 0.816 28.643 27.740 0.145 0.000 1.637 264 C HN 1.030 nan 8.230 nan 0.000 0.535 265 K N 1.689 122.150 120.400 0.102 0.000 2.160 265 K HA -0.112 4.213 4.320 0.008 0.000 0.206 265 K C 0.521 177.163 176.600 0.070 0.000 1.047 265 K CA 2.355 58.687 56.287 0.075 0.000 0.930 265 K CB -0.297 32.236 32.500 0.054 0.000 0.720 265 K HN 0.836 nan 8.250 nan 0.000 0.450 266 D N -0.252 120.194 120.400 0.077 0.000 2.380 266 D HA 0.185 4.830 4.640 0.008 0.000 0.230 266 D C -1.947 174.400 176.300 0.078 0.000 1.154 266 D CA -2.706 51.339 54.000 0.074 0.000 0.859 266 D CB 1.711 42.559 40.800 0.080 0.000 1.045 266 D HN 0.027 nan 8.370 nan 0.000 0.495 267 P HA -0.125 nan 4.420 nan 0.000 0.222 267 P C 1.286 178.616 177.300 0.049 0.000 1.147 267 P CA 0.770 63.905 63.100 0.058 0.000 0.790 267 P CB 0.052 31.781 31.700 0.049 0.000 0.780 268 S N -0.329 115.404 115.700 0.054 0.000 2.447 268 S HA -0.024 4.451 4.470 0.008 0.000 0.233 268 S C 1.926 176.554 174.600 0.046 0.000 1.006 268 S CA 0.974 59.203 58.200 0.049 0.000 0.957 268 S CB -1.118 62.118 63.200 0.059 0.000 0.773 268 S HN 0.136 nan 8.310 nan 0.000 0.507 269 A N 0.758 123.620 122.820 0.070 0.000 2.238 269 A HA 0.458 4.783 4.320 0.008 0.000 0.210 269 A C 0.793 178.385 177.584 0.013 0.000 1.179 269 A CA -0.405 51.667 52.037 0.058 0.000 0.827 269 A CB -0.506 18.621 19.000 0.211 0.000 0.856 269 A HN 0.583 nan 8.150 nan 0.000 0.488 270 I N 0.336 120.920 120.570 0.023 0.000 2.668 270 I HA 0.225 4.400 4.170 0.008 0.000 0.285 270 I C 1.564 177.660 176.117 -0.035 0.000 1.168 270 I CA 1.366 62.665 61.300 -0.001 0.000 1.424 270 I CB 0.221 38.217 38.000 -0.007 0.000 1.377 270 I HN 0.438 nan 8.210 nan 0.000 0.560 271 G N 4.351 113.125 108.800 -0.043 0.000 2.176 271 G HA2 -0.216 3.749 3.960 0.008 0.000 0.253 271 G HA3 -0.216 3.749 3.960 0.008 0.000 0.253 271 G C 0.469 175.342 174.900 -0.045 0.000 0.979 271 G CA -0.444 44.627 45.100 -0.049 0.000 0.641 271 G HN 0.516 nan 8.290 nan 0.000 0.530 272 K N 0.323 120.674 120.400 -0.082 0.000 2.230 272 K HA 0.474 4.799 4.320 0.008 0.000 0.253 272 K C 0.569 177.187 176.600 0.031 0.000 1.008 272 K CA 0.295 56.500 56.287 -0.137 0.000 0.910 272 K CB 0.540 32.684 32.500 -0.594 0.000 0.994 272 K HN 0.240 nan 8.250 nan 0.000 0.495 273 K N 0.944 121.413 120.400 0.115 0.000 2.399 273 K HA 0.368 4.693 4.320 0.008 0.000 0.260 273 K C -0.848 175.949 176.600 0.329 0.000 1.049 273 K CA -0.776 55.639 56.287 0.213 0.000 0.890 273 K CB 1.858 34.406 32.500 0.081 0.000 1.430 273 K HN 0.576 nan 8.250 nan 0.000 0.459 274 Q N 0.679 120.664 119.800 0.309 0.000 2.327 274 Q HA 0.395 4.740 4.340 0.008 0.000 0.265 274 Q C -2.111 173.978 176.000 0.148 0.000 0.993 274 Q CA -0.591 55.360 55.803 0.246 0.000 0.885 274 Q CB 2.438 31.490 28.738 0.524 0.000 1.379 274 Q HN 0.355 nan 8.270 nan 0.000 0.408 275 V N 5.198 125.116 119.914 0.008 0.000 2.540 275 V HA 0.667 4.792 4.120 0.008 0.000 0.302 275 V C -2.570 173.558 176.094 0.056 0.000 1.035 275 V CA -2.156 60.167 62.300 0.039 0.000 0.873 275 V CB 2.133 33.947 31.823 -0.016 0.000 0.992 275 V HN 0.725 nan 8.190 nan 0.000 0.428 276 P HA 0.422 nan 4.420 nan 0.000 0.279 276 P C -1.375 175.992 177.300 0.112 0.000 1.282 276 P CA -0.385 62.775 63.100 0.100 0.000 0.788 276 P CB 0.677 32.510 31.700 0.222 0.000 1.139 277 C N 1.946 121.331 119.300 0.142 0.000 2.752 277 C HA 0.739 5.204 4.460 0.008 0.000 0.360 277 C C -1.602 173.537 174.990 0.249 0.000 1.081 277 C CA -0.586 58.497 59.018 0.109 0.000 1.272 277 C CB -1.135 26.633 27.740 0.046 0.000 1.754 277 C HN 0.545 nan 8.230 nan 0.000 0.483 278 F N 3.933 123.975 119.950 0.154 0.000 2.532 278 F HA 0.907 5.439 4.527 0.008 0.000 0.321 278 F C -0.218 175.681 175.800 0.165 0.000 1.089 278 F CA -0.839 57.271 58.000 0.184 0.000 0.926 278 F CB 1.263 40.350 39.000 0.146 0.000 1.168 278 F HN 0.808 nan 8.300 nan 0.000 0.459 279 A N 2.263 125.287 122.820 0.341 0.000 2.304 279 A HA 0.633 4.958 4.320 0.008 0.000 0.314 279 A C -0.724 177.060 177.584 0.334 0.000 1.187 279 A CA -0.642 51.531 52.037 0.226 0.000 0.810 279 A CB 0.944 20.059 19.000 0.193 0.000 1.183 279 A HN 0.891 nan 8.150 nan 0.000 0.487 280 S N 2.351 118.232 115.700 0.302 0.000 2.433 280 S HA 0.552 5.027 4.470 0.008 0.000 0.310 280 S C 0.243 174.988 174.600 0.242 0.000 1.097 280 S CA -0.505 57.887 58.200 0.320 0.000 1.103 280 S CB 0.250 63.664 63.200 0.356 0.000 0.992 280 S HN 0.594 nan 8.310 nan 0.000 0.469 281 M N 5.186 124.947 119.600 0.267 0.000 2.576 281 M HA 0.333 4.818 4.480 0.008 0.000 0.322 281 M C -0.495 175.964 176.300 0.264 0.000 1.184 281 M CA -0.056 55.390 55.300 0.242 0.000 0.967 281 M CB 0.199 32.956 32.600 0.262 0.000 1.372 281 M HN 0.394 nan 8.290 nan 0.000 0.509 282 L N 0.239 121.630 121.223 0.279 0.000 2.467 282 L HA 0.179 4.524 4.340 0.008 0.000 0.270 282 L C 1.368 178.382 176.870 0.239 0.000 1.205 282 L CA 0.122 55.157 54.840 0.327 0.000 0.828 282 L CB 0.603 42.879 42.059 0.362 0.000 1.101 282 L HN 0.368 nan 8.230 nan 0.000 0.479 283 T N -2.669 112.005 114.554 0.201 0.000 3.040 283 T HA 0.302 4.657 4.350 0.008 0.000 0.266 283 T C 0.335 174.959 174.700 -0.126 0.000 1.005 283 T CA -0.267 61.861 62.100 0.047 0.000 0.906 283 T CB 0.345 69.242 68.868 0.048 0.000 1.082 283 T HN 0.518 nan 8.240 nan 0.000 0.531 284 K N 0.423 120.656 120.400 -0.278 0.000 2.499 284 K HA 0.532 4.857 4.320 0.008 0.000 0.277 284 K C -1.236 175.272 176.600 -0.153 0.000 1.025 284 K CA -1.054 54.988 56.287 -0.408 0.000 0.900 284 K CB 1.969 33.921 32.500 -0.914 0.000 1.494 284 K HN -0.080 nan 8.250 nan 0.000 0.442 285 K N 1.134 121.491 120.400 -0.072 0.000 2.326 285 K HA 0.226 4.551 4.320 0.008 0.000 0.275 285 K C -0.797 175.884 176.600 0.135 0.000 1.018 285 K CA -0.439 55.881 56.287 0.056 0.000 0.962 285 K CB 0.411 32.985 32.500 0.123 0.000 0.953 285 K HN 0.224 nan 8.250 nan 0.000 0.475 286 L N 3.552 124.799 121.223 0.039 0.000 2.319 286 L HA 0.354 4.699 4.340 0.008 0.000 0.281 286 L C -1.346 175.230 176.870 -0.491 0.000 1.005 286 L CA -0.181 54.616 54.840 -0.073 0.000 0.828 286 L CB 0.894 42.915 42.059 -0.063 0.000 1.227 286 L HN 0.601 nan 8.230 nan 0.000 0.415 287 H N 3.933 122.700 119.070 -0.506 0.000 2.731 287 H HA 0.564 5.125 4.556 0.008 0.000 0.368 287 H C -1.113 173.650 175.328 -0.942 0.000 1.168 287 H CA -0.174 55.427 56.048 -0.746 0.000 1.181 287 H CB 1.652 30.745 29.762 -1.115 0.000 1.743 287 H HN 0.488 nan 8.280 nan 0.000 0.547 288 F N 1.651 121.445 119.950 -0.259 0.000 2.739 288 F HA 0.269 4.801 4.527 0.008 0.000 0.345 288 F C -0.723 175.041 175.800 -0.060 0.000 1.373 288 F CA -0.708 57.213 58.000 -0.132 0.000 1.160 288 F CB -0.348 38.619 39.000 -0.056 0.000 1.137 288 F HN 0.310 nan 8.300 nan 0.000 0.524 289 F N 1.332 121.394 119.950 0.188 0.000 2.595 289 F HA 0.230 4.762 4.527 0.008 0.000 0.359 289 F C -1.528 174.330 175.800 0.097 0.000 1.147 289 F CA -2.687 55.385 58.000 0.121 0.000 1.341 289 F CB -0.401 38.633 39.000 0.056 0.000 1.104 289 F HN 0.035 nan 8.300 nan 0.000 0.603 290 P HA 0.015 nan 4.420 nan 0.000 0.262 290 P C -0.359 177.014 177.300 0.121 0.000 1.182 290 P CA 0.137 63.328 63.100 0.152 0.000 0.761 290 P CB 0.433 32.198 31.700 0.109 0.000 0.795 291 K N 0.000 120.449 120.400 0.082 0.000 2.780 291 K HA 0.000 4.325 4.320 0.008 0.000 0.191 291 K CA 0.000 56.323 56.287 0.059 0.000 0.838 291 K CB 0.000 32.521 32.500 0.035 0.000 1.064 291 K HN 0.000 nan 8.250 nan 0.000 0.543