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 1oge_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKKHGILNSH LAKILADLGH TDKIVIADAG LPVPDGVLKI DLSLKPGLPA DATA SEQUENCE FQDTAAVLAE EMAVEKVIAA AEIKASNQEN AKFLENLFSE QEIEYLSHEE DATA SEQUENCE FKLLTKDAKA VIRTGEFTPY ANCILQAGVL F 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.265 176.300 -0.058 0.000 1.140 1 M CA 0.000 55.275 55.300 -0.042 0.000 0.988 1 M CB 0.000 32.577 32.600 -0.039 0.000 1.302 2 K N 1.689 122.055 120.400 -0.057 0.000 2.383 2 K HA 0.204 4.524 4.320 -0.000 0.000 0.286 2 K C 0.393 176.924 176.600 -0.115 0.000 1.051 2 K CA 0.165 56.408 56.287 -0.074 0.000 0.974 2 K CB 0.843 33.316 32.500 -0.044 0.000 0.968 2 K HN 0.526 nan 8.250 nan 0.000 0.475 3 K N 2.132 122.398 120.400 -0.225 0.000 2.062 3 K HA -0.057 4.262 4.320 -0.000 0.000 0.205 3 K C 0.165 176.563 176.600 -0.336 0.000 1.051 3 K CA 1.188 57.253 56.287 -0.370 0.000 0.941 3 K CB 0.020 32.113 32.500 -0.678 0.000 0.719 3 K HN 0.659 nan 8.250 nan 0.000 0.440 4 H N -1.655 117.416 119.070 0.002 0.000 2.737 4 H HA 0.500 5.055 4.556 -0.000 0.000 0.358 4 H C 0.236 175.567 175.328 0.005 0.000 1.187 4 H CA -0.693 55.357 56.048 0.004 0.000 1.221 4 H CB 1.947 31.712 29.762 0.005 0.000 1.799 4 H HN 0.251 nan 8.280 nan 0.000 0.568 5 G N 0.046 108.940 108.800 0.155 0.000 2.728 5 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.294 5 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.294 5 G C -0.488 174.445 174.900 0.055 0.000 1.342 5 G CA -0.503 44.647 45.100 0.083 0.000 0.866 5 G HN 0.739 nan 8.290 nan 0.000 0.534 6 I N 0.175 120.770 120.570 0.042 0.000 2.815 6 I HA 0.147 4.317 4.170 -0.000 0.000 0.291 6 I C 1.896 178.025 176.117 0.020 0.000 1.209 6 I CA -0.140 61.178 61.300 0.031 0.000 1.431 6 I CB 0.728 38.748 38.000 0.033 0.000 1.351 6 I HN 0.740 nan 8.210 nan 0.000 0.585 7 L N 7.458 128.689 121.223 0.013 0.000 2.109 7 L HA 0.006 4.346 4.340 -0.000 0.000 0.207 7 L C 1.178 178.039 176.870 -0.016 0.000 1.086 7 L CA 1.226 56.065 54.840 -0.000 0.000 0.760 7 L CB -0.600 41.459 42.059 0.001 0.000 0.910 7 L HN 0.654 nan 8.230 nan 0.000 0.437 8 N N -0.253 118.442 118.700 -0.009 0.000 2.452 8 N HA -0.084 4.656 4.740 -0.000 0.000 0.266 8 N C 1.253 176.728 175.510 -0.057 0.000 1.209 8 N CA 0.734 53.767 53.050 -0.029 0.000 0.929 8 N CB 1.179 39.676 38.487 0.016 0.000 1.063 8 N HN 0.445 nan 8.380 nan 0.000 0.472 9 S N 4.066 119.677 115.700 -0.149 0.000 2.368 9 S HA -0.154 4.316 4.470 -0.000 0.000 0.225 9 S C 1.457 175.987 174.600 -0.117 0.000 1.030 9 S CA 0.808 58.912 58.200 -0.160 0.000 0.999 9 S CB -0.407 62.657 63.200 -0.225 0.000 0.844 9 S HN 0.673 nan 8.310 nan 0.000 0.459 10 H N 1.966 121.045 119.070 0.015 0.000 2.321 10 H HA 0.115 4.670 4.556 -0.000 0.000 0.300 10 H C 2.262 177.601 175.328 0.018 0.000 1.087 10 H CA 1.519 57.577 56.048 0.016 0.000 1.319 10 H CB -0.664 29.108 29.762 0.017 0.000 1.379 10 H HN 0.367 nan 8.280 nan 0.000 0.501 11 L N 0.231 121.535 121.223 0.135 0.000 2.093 11 L HA -0.098 4.242 4.340 -0.000 0.000 0.208 11 L C 2.886 179.790 176.870 0.058 0.000 1.085 11 L CA 0.796 55.688 54.840 0.086 0.000 0.755 11 L CB -0.536 41.565 42.059 0.070 0.000 0.904 11 L HN 0.211 nan 8.230 nan 0.000 0.435 12 A N 0.456 123.300 122.820 0.040 0.000 1.908 12 A HA -0.243 4.077 4.320 -0.000 0.000 0.218 12 A C 2.309 179.914 177.584 0.035 0.000 1.181 12 A CA 1.812 53.867 52.037 0.030 0.000 0.627 12 A CB -0.354 18.654 19.000 0.013 0.000 0.818 12 A HN 0.346 nan 8.150 nan 0.000 0.445 13 K N -0.541 119.884 120.400 0.041 0.000 2.097 13 K HA -0.016 4.304 4.320 -0.000 0.000 0.206 13 K C 1.753 178.379 176.600 0.043 0.000 1.049 13 K CA 1.439 57.752 56.287 0.043 0.000 0.933 13 K CB -0.308 32.225 32.500 0.055 0.000 0.717 13 K HN 0.558 nan 8.250 nan 0.000 0.442 14 I N 0.974 121.573 120.570 0.049 0.000 2.286 14 I HA -0.237 3.932 4.170 -0.000 0.000 0.245 14 I C 2.134 178.273 176.117 0.036 0.000 1.104 14 I CA 1.023 62.348 61.300 0.041 0.000 1.397 14 I CB -0.213 37.814 38.000 0.044 0.000 1.072 14 I HN 0.102 nan 8.210 nan 0.000 0.417 15 L N 0.707 121.954 121.223 0.039 0.000 2.083 15 L HA -0.183 4.157 4.340 -0.000 0.000 0.209 15 L C 2.897 179.789 176.870 0.037 0.000 1.083 15 L CA 1.193 56.055 54.840 0.037 0.000 0.752 15 L CB -0.772 41.311 42.059 0.039 0.000 0.899 15 L HN 0.239 nan 8.230 nan 0.000 0.433 16 A N -0.286 122.555 122.820 0.036 0.000 1.948 16 A HA -0.240 4.080 4.320 -0.000 0.000 0.220 16 A C 1.765 179.370 177.584 0.035 0.000 1.177 16 A CA 2.073 54.131 52.037 0.035 0.000 0.636 16 A CB -0.394 18.625 19.000 0.031 0.000 0.815 16 A HN 0.374 nan 8.150 nan 0.000 0.449 17 D N -0.674 119.746 120.400 0.032 0.000 2.339 17 D HA 0.185 4.825 4.640 -0.000 0.000 0.217 17 D C 0.196 176.515 176.300 0.031 0.000 1.050 17 D CA -0.028 53.990 54.000 0.030 0.000 0.856 17 D CB -0.036 40.779 40.800 0.025 0.000 0.922 17 D HN 0.371 nan 8.370 nan 0.000 0.518 18 L N 0.907 122.150 121.223 0.033 0.000 2.455 18 L HA 0.257 4.597 4.340 -0.000 0.000 0.272 18 L C 1.178 178.073 176.870 0.043 0.000 1.174 18 L CA -0.003 54.857 54.840 0.033 0.000 0.869 18 L CB 0.818 42.896 42.059 0.031 0.000 1.130 18 L HN -0.082 nan 8.230 nan 0.000 0.474 19 G N 0.812 109.639 108.800 0.044 0.000 2.600 19 G HA2 0.244 4.204 3.960 -0.000 0.000 0.303 19 G HA3 0.244 4.204 3.960 -0.000 0.000 0.303 19 G C -1.082 173.871 174.900 0.088 0.000 1.253 19 G CA -0.587 44.551 45.100 0.063 0.000 0.974 19 G HN 0.719 nan 8.290 nan 0.000 0.483 20 H N -0.261 118.788 119.070 -0.035 0.000 3.167 20 H HA 0.076 4.632 4.556 -0.000 0.000 0.306 20 H C 1.551 176.849 175.328 -0.050 0.000 0.965 20 H CA 1.617 57.628 56.048 -0.062 0.000 1.408 20 H CB 0.440 30.147 29.762 -0.091 0.000 1.406 20 H HN 1.018 nan 8.280 nan 0.000 0.576 21 T N 0.458 115.002 114.554 -0.016 0.000 7.013 21 T HA -0.231 4.118 4.350 -0.000 0.000 0.288 21 T C 0.072 174.731 174.700 -0.069 0.000 2.146 21 T CA 0.904 62.922 62.100 -0.137 0.000 3.498 21 T CB -1.628 67.071 68.868 -0.282 0.000 1.517 21 T HN 0.667 nan 8.240 nan 0.000 1.113 22 D N 2.441 122.825 120.400 -0.026 0.000 2.400 22 D HA 0.514 5.154 4.640 -0.000 0.000 0.238 22 D C 0.487 176.770 176.300 -0.029 0.000 1.157 22 D CA 0.297 54.282 54.000 -0.025 0.000 0.889 22 D CB 0.778 41.575 40.800 -0.004 0.000 1.199 22 D HN 0.652 nan 8.370 nan 0.000 0.436 23 K N 0.961 121.339 120.400 -0.038 0.000 2.318 23 K HA 0.673 4.993 4.320 -0.000 0.000 0.249 23 K C -0.295 176.286 176.600 -0.030 0.000 0.942 23 K CA -0.818 55.443 56.287 -0.043 0.000 0.808 23 K CB 2.197 34.656 32.500 -0.069 0.000 1.189 23 K HN 0.422 nan 8.250 nan 0.000 0.428 24 I N -1.958 118.600 120.570 -0.019 0.000 2.828 24 I HA 0.628 4.798 4.170 -0.000 0.000 0.302 24 I C -0.986 175.142 176.117 0.018 0.000 1.101 24 I CA -1.263 60.038 61.300 0.002 0.000 1.031 24 I CB 2.033 40.044 38.000 0.019 0.000 1.231 24 I HN 0.185 nan 8.210 nan 0.000 0.427 25 V N 5.361 125.299 119.914 0.040 0.000 2.555 25 V HA 0.500 4.620 4.120 -0.000 0.000 0.302 25 V C -0.029 176.148 176.094 0.137 0.000 1.038 25 V CA -0.480 61.877 62.300 0.095 0.000 0.887 25 V CB 1.882 33.750 31.823 0.075 0.000 0.991 25 V HN 0.541 nan 8.190 nan 0.000 0.434 26 I N 3.873 124.568 120.570 0.209 0.000 2.339 26 I HA 0.738 4.908 4.170 -0.000 0.000 0.290 26 I C 0.280 176.595 176.117 0.330 0.000 0.994 26 I CA -0.259 61.173 61.300 0.221 0.000 1.191 26 I CB 1.620 39.721 38.000 0.170 0.000 1.343 26 I HN 0.735 nan 8.210 nan 0.000 0.458 27 A N 4.734 127.711 122.820 0.261 0.000 2.384 27 A HA 0.682 5.002 4.320 -0.000 0.000 0.312 27 A C -0.931 176.771 177.584 0.197 0.000 1.113 27 A CA -0.752 51.426 52.037 0.235 0.000 0.779 27 A CB 1.266 20.367 19.000 0.169 0.000 1.307 27 A HN 0.740 nan 8.150 nan 0.000 0.436 28 D N 0.365 120.832 120.400 0.111 0.000 2.433 28 D HA 0.440 5.080 4.640 -0.000 0.000 0.255 28 D C 1.062 177.365 176.300 0.004 0.000 1.226 28 D CA 0.122 54.149 54.000 0.045 0.000 1.015 28 D CB 0.634 41.389 40.800 -0.076 0.000 1.091 28 D HN 0.511 nan 8.370 nan 0.000 0.527 29 A N -0.454 122.335 122.820 -0.051 0.000 2.178 29 A HA 0.122 4.441 4.320 -0.000 0.000 0.218 29 A C 1.856 179.348 177.584 -0.153 0.000 1.157 29 A CA 1.449 53.433 52.037 -0.089 0.000 0.689 29 A CB -1.064 17.851 19.000 -0.141 0.000 0.787 29 A HN 0.675 nan 8.150 nan 0.000 0.465 30 G N -1.468 107.223 108.800 -0.183 0.000 2.939 30 G HA2 0.354 4.314 3.960 -0.000 0.000 0.216 30 G HA3 0.354 4.314 3.960 -0.000 0.000 0.216 30 G C 0.366 175.224 174.900 -0.070 0.000 1.125 30 G CA -0.142 44.864 45.100 -0.157 0.000 0.766 30 G HN 0.378 nan 8.290 nan 0.000 0.541 31 L N 3.313 124.522 121.223 -0.023 0.000 2.559 31 L HA 0.283 4.623 4.340 -0.000 0.000 0.274 31 L C -1.575 175.319 176.870 0.039 0.000 1.205 31 L CA -1.400 53.470 54.840 0.050 0.000 0.907 31 L CB 0.200 42.328 42.059 0.115 0.000 1.153 31 L HN -0.030 nan 8.230 nan 0.000 0.490 32 P HA 0.141 nan 4.420 nan 0.000 0.278 32 P C -1.245 176.067 177.300 0.021 0.000 1.238 32 P CA -0.341 62.772 63.100 0.021 0.000 0.794 32 P CB 1.306 33.016 31.700 0.016 0.000 0.955 33 V N 4.897 124.818 119.914 0.011 0.000 2.370 33 V HA 0.251 4.371 4.120 -0.000 0.000 0.279 33 V C -1.898 174.192 176.094 -0.006 0.000 1.029 33 V CA -1.620 60.683 62.300 0.005 0.000 0.870 33 V CB 0.710 32.536 31.823 0.005 0.000 0.984 33 V HN 0.578 nan 8.190 nan 0.000 0.451 34 P HA 0.122 nan 4.420 nan 0.000 0.269 34 P C -0.362 176.927 177.300 -0.018 0.000 1.209 34 P CA -0.247 62.841 63.100 -0.021 0.000 0.776 34 P CB 0.372 32.051 31.700 -0.034 0.000 0.876 35 D N 1.185 121.575 120.400 -0.016 0.000 2.443 35 D HA 0.223 4.863 4.640 -0.000 0.000 0.239 35 D C 1.514 177.804 176.300 -0.016 0.000 1.136 35 D CA 1.602 55.593 54.000 -0.014 0.000 0.879 35 D CB 0.582 41.375 40.800 -0.012 0.000 1.195 35 D HN 0.683 nan 8.370 nan 0.000 0.443 36 G N 1.065 109.857 108.800 -0.014 0.000 2.195 36 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.246 36 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.246 36 G C 0.222 175.112 174.900 -0.016 0.000 0.984 36 G CA 0.050 45.142 45.100 -0.015 0.000 0.633 36 G HN 0.497 nan 8.290 nan 0.000 0.525 37 V N 2.030 121.934 119.914 -0.017 0.000 2.394 37 V HA 0.639 4.759 4.120 -0.000 0.000 0.282 37 V C 0.734 176.820 176.094 -0.013 0.000 1.031 37 V CA -0.713 61.577 62.300 -0.017 0.000 0.881 37 V CB 1.582 33.392 31.823 -0.021 0.000 0.982 37 V HN 0.519 nan 8.190 nan 0.000 0.451 38 L N 5.521 126.737 121.223 -0.012 0.000 2.499 38 L HA 0.236 4.576 4.340 -0.000 0.000 0.273 38 L C 0.226 177.088 176.870 -0.013 0.000 1.195 38 L CA 0.785 55.617 54.840 -0.014 0.000 0.882 38 L CB 0.129 42.182 42.059 -0.011 0.000 1.133 38 L HN 0.704 nan 8.230 nan 0.000 0.483 39 K N 6.692 127.079 120.400 -0.021 0.000 2.307 39 K HA 0.454 4.773 4.320 -0.000 0.000 0.263 39 K C -1.338 175.240 176.600 -0.037 0.000 0.973 39 K CA -0.537 55.740 56.287 -0.016 0.000 0.846 39 K CB 0.769 33.263 32.500 -0.010 0.000 1.100 39 K HN 0.715 nan 8.250 nan 0.000 0.438 40 I N 3.705 124.263 120.570 -0.021 0.000 2.359 40 I HA 0.111 4.280 4.170 -0.000 0.000 0.284 40 I C -0.514 175.605 176.117 0.004 0.000 1.018 40 I CA -0.757 60.520 61.300 -0.038 0.000 1.173 40 I CB 1.447 39.448 38.000 0.002 0.000 1.326 40 I HN 0.531 nan 8.210 nan 0.000 0.462 41 D N 7.225 127.622 120.400 -0.005 0.000 2.359 41 D HA 0.289 4.929 4.640 -0.000 0.000 0.230 41 D C 0.463 176.791 176.300 0.047 0.000 1.118 41 D CA -0.108 53.908 54.000 0.027 0.000 0.844 41 D CB 1.419 42.231 40.800 0.019 0.000 1.059 41 D HN 0.451 nan 8.370 nan 0.000 0.493 42 L N 2.289 123.550 121.223 0.062 0.000 2.640 42 L HA 0.092 4.432 4.340 -0.000 0.000 0.230 42 L C 1.181 178.089 176.870 0.063 0.000 1.123 42 L CA -0.226 54.655 54.840 0.068 0.000 0.900 42 L CB -0.067 42.033 42.059 0.069 0.000 1.146 42 L HN 0.279 nan 8.230 nan 0.000 0.484 43 S N -0.157 115.584 115.700 0.068 0.000 2.568 43 S HA 0.114 4.583 4.470 -0.000 0.000 0.282 43 S C 0.683 175.315 174.600 0.054 0.000 1.338 43 S CA -0.231 58.013 58.200 0.072 0.000 1.045 43 S CB 1.547 64.806 63.200 0.098 0.000 0.873 43 S HN 0.257 nan 8.310 nan 0.000 0.516 44 L N 1.123 122.371 121.223 0.042 0.000 2.663 44 L HA 0.414 4.754 4.340 -0.000 0.000 0.218 44 L C 0.380 177.256 176.870 0.010 0.000 1.043 44 L CA 0.228 55.083 54.840 0.024 0.000 0.876 44 L CB 0.153 42.221 42.059 0.015 0.000 1.263 44 L HN 1.012 nan 8.230 nan 0.000 0.486 45 K N -0.985 119.412 120.400 -0.005 0.000 2.607 45 K HA 0.417 4.737 4.320 -0.000 0.000 0.287 45 K C -2.898 173.637 176.600 -0.107 0.000 0.996 45 K CA -1.733 54.522 56.287 -0.053 0.000 0.876 45 K CB 0.796 33.256 32.500 -0.067 0.000 1.496 45 K HN -0.348 nan 8.250 nan 0.000 0.415 46 P HA -0.035 nan 4.420 nan 0.000 0.259 46 P C 0.563 177.720 177.300 -0.238 0.000 1.163 46 P CA 2.098 64.866 63.100 -0.553 0.000 0.760 46 P CB 0.259 31.354 31.700 -1.009 0.000 0.762 47 G N 1.890 110.645 108.800 -0.074 0.000 2.179 47 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.260 47 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.260 47 G C -0.359 174.545 174.900 0.005 0.000 0.977 47 G CA 0.024 45.119 45.100 -0.009 0.000 0.641 47 G HN 0.606 nan 8.290 nan 0.000 0.533 48 L N 2.117 123.344 121.223 0.006 0.000 2.441 48 L HA 0.718 5.058 4.340 -0.000 0.000 0.270 48 L C -2.355 174.535 176.870 0.034 0.000 0.973 48 L CA -2.343 52.505 54.840 0.013 0.000 0.842 48 L CB 2.053 44.107 42.059 -0.007 0.000 1.239 48 L HN -0.048 nan 8.230 nan 0.000 0.406 49 P HA 0.365 nan 4.420 nan 0.000 0.279 49 P C -1.020 176.311 177.300 0.051 0.000 1.252 49 P CA -0.526 62.594 63.100 0.033 0.000 0.811 49 P CB 1.335 33.052 31.700 0.028 0.000 1.035 50 A N 1.518 124.356 122.820 0.031 0.000 2.304 50 A HA 0.201 4.520 4.320 -0.000 0.000 0.271 50 A C 1.015 178.644 177.584 0.075 0.000 1.091 50 A CA -0.468 51.601 52.037 0.053 0.000 0.812 50 A CB -0.560 18.441 19.000 0.001 0.000 1.056 50 A HN 0.616 nan 8.150 nan 0.000 0.489 51 F N 0.522 120.462 119.950 -0.016 0.000 2.065 51 F HA -0.259 4.268 4.527 -0.000 0.000 0.298 51 F C 2.337 178.122 175.800 -0.025 0.000 1.112 51 F CA 2.697 60.702 58.000 0.009 0.000 1.212 51 F CB -0.307 38.706 39.000 0.022 0.000 0.975 51 F HN 0.767 nan 8.300 nan 0.000 0.476 52 Q N -0.064 119.637 119.800 -0.165 0.000 2.061 52 Q HA -0.239 4.101 4.340 -0.000 0.000 0.204 52 Q C 1.956 177.769 176.000 -0.312 0.000 0.984 52 Q CA 1.844 57.284 55.803 -0.606 0.000 0.846 52 Q CB -0.409 27.683 28.738 -1.076 0.000 0.902 52 Q HN 0.479 nan 8.270 nan 0.000 0.421 53 D N -0.267 120.021 120.400 -0.187 0.000 2.117 53 D HA -0.114 4.526 4.640 -0.000 0.000 0.197 53 D C 1.885 178.153 176.300 -0.053 0.000 0.987 53 D CA 1.535 55.486 54.000 -0.083 0.000 0.829 53 D CB -0.235 40.534 40.800 -0.051 0.000 0.961 53 D HN 0.231 nan 8.370 nan 0.000 0.460 54 T N 0.933 115.439 114.554 -0.081 0.000 2.737 54 T HA -0.073 4.277 4.350 -0.000 0.000 0.265 54 T C 2.090 176.748 174.700 -0.071 0.000 1.038 54 T CA 1.424 63.487 62.100 -0.062 0.000 1.144 54 T CB -0.273 68.561 68.868 -0.056 0.000 0.866 54 T HN 0.183 nan 8.240 nan 0.000 0.434 55 A N 1.499 124.220 122.820 -0.166 0.000 1.933 55 A HA 0.130 4.450 4.320 -0.000 0.000 0.218 55 A C 2.627 180.233 177.584 0.036 0.000 1.175 55 A CA 1.850 53.842 52.037 -0.075 0.000 0.628 55 A CB -1.070 17.835 19.000 -0.159 0.000 0.814 55 A HN 0.509 nan 8.150 nan 0.000 0.444 56 A N -0.589 122.272 122.820 0.068 0.000 1.902 56 A HA 0.011 4.331 4.320 -0.000 0.000 0.217 56 A C 2.229 179.825 177.584 0.020 0.000 1.181 56 A CA 1.761 53.830 52.037 0.053 0.000 0.623 56 A CB -0.921 18.153 19.000 0.123 0.000 0.818 56 A HN 0.389 nan 8.150 nan 0.000 0.443 57 V N 0.207 120.135 119.914 0.024 0.000 2.343 57 V HA -0.210 3.910 4.120 -0.000 0.000 0.247 57 V C 2.528 178.645 176.094 0.038 0.000 1.051 57 V CA 1.552 63.867 62.300 0.025 0.000 1.036 57 V CB -0.675 31.161 31.823 0.022 0.000 0.654 57 V HN 0.486 nan 8.190 nan 0.000 0.451 58 L N 0.174 121.427 121.223 0.051 0.000 2.046 58 L HA -0.139 4.201 4.340 -0.000 0.000 0.208 58 L C 2.714 179.649 176.870 0.109 0.000 1.077 58 L CA 2.422 57.308 54.840 0.077 0.000 0.747 58 L CB -1.648 40.464 42.059 0.087 0.000 0.896 58 L HN 0.405 nan 8.230 nan 0.000 0.432 59 A N -1.079 121.822 122.820 0.135 0.000 2.019 59 A HA -0.202 4.117 4.320 -0.000 0.000 0.219 59 A C 2.232 179.865 177.584 0.081 0.000 1.164 59 A CA 1.398 53.536 52.037 0.169 0.000 0.644 59 A CB -0.347 18.645 19.000 -0.014 0.000 0.805 59 A HN 0.372 nan 8.150 nan 0.000 0.449 60 E N -0.561 119.663 120.200 0.041 0.000 2.371 60 E HA -0.061 4.289 4.350 -0.000 0.000 0.194 60 E C 0.941 177.561 176.600 0.034 0.000 1.012 60 E CA 0.525 56.940 56.400 0.025 0.000 0.860 60 E CB 0.127 29.834 29.700 0.012 0.000 0.811 60 E HN 0.578 nan 8.360 nan 0.000 0.502 61 E N -0.574 119.653 120.200 0.044 0.000 2.473 61 E HA 0.136 4.486 4.350 -0.000 0.000 0.204 61 E C 0.641 177.268 176.600 0.045 0.000 0.994 61 E CA -0.036 56.389 56.400 0.042 0.000 0.945 61 E CB 0.868 30.593 29.700 0.042 0.000 0.990 61 E HN 0.170 nan 8.360 nan 0.000 0.493 62 M N 0.494 120.128 119.600 0.056 0.000 2.395 62 M HA 0.552 5.032 4.480 -0.000 0.000 0.307 62 M C -1.426 174.906 176.300 0.053 0.000 1.091 62 M CA -0.705 54.626 55.300 0.051 0.000 0.919 62 M CB 2.060 34.692 32.600 0.053 0.000 1.662 62 M HN -0.119 nan 8.290 nan 0.000 0.440 63 A N 4.743 127.582 122.820 0.033 0.000 2.350 63 A HA 0.556 4.876 4.320 -0.000 0.000 0.293 63 A C -0.806 176.786 177.584 0.013 0.000 1.231 63 A CA -0.446 51.604 52.037 0.022 0.000 0.883 63 A CB -0.224 18.774 19.000 -0.004 0.000 1.133 63 A HN 0.640 nan 8.150 nan 0.000 0.533 64 V N 3.526 123.453 119.914 0.022 0.000 2.435 64 V HA 0.283 4.402 4.120 -0.000 0.000 0.290 64 V C 1.020 177.092 176.094 -0.036 0.000 1.030 64 V CA 0.083 62.364 62.300 -0.031 0.000 0.881 64 V CB 1.329 33.090 31.823 -0.102 0.000 0.983 64 V HN 1.099 nan 8.190 nan 0.000 0.445 65 E N 3.361 123.534 120.200 -0.043 0.000 2.447 65 E HA 0.251 4.600 4.350 -0.000 0.000 0.204 65 E C 0.449 177.017 176.600 -0.053 0.000 0.977 65 E CA -0.210 56.175 56.400 -0.025 0.000 0.950 65 E CB 1.005 30.718 29.700 0.021 0.000 0.975 65 E HN 0.547 nan 8.360 nan 0.000 0.496 66 K N 0.664 121.002 120.400 -0.103 0.000 2.562 66 K HA 0.416 4.736 4.320 -0.000 0.000 0.267 66 K C -1.941 174.536 176.600 -0.204 0.000 0.938 66 K CA -0.746 55.466 56.287 -0.124 0.000 0.840 66 K CB 2.669 35.122 32.500 -0.079 0.000 1.390 66 K HN -0.012 nan 8.250 nan 0.000 0.428 67 V N 4.376 124.158 119.914 -0.221 0.000 2.680 67 V HA 0.590 4.710 4.120 -0.000 0.000 0.309 67 V C -0.527 175.478 176.094 -0.149 0.000 1.052 67 V CA -0.801 61.347 62.300 -0.253 0.000 0.908 67 V CB 1.769 33.363 31.823 -0.382 0.000 1.001 67 V HN 0.655 nan 8.190 nan 0.000 0.431 68 I N 2.972 123.507 120.570 -0.057 0.000 2.533 68 I HA 0.842 5.012 4.170 -0.000 0.000 0.290 68 I C -0.044 176.176 176.117 0.172 0.000 1.056 68 I CA -0.466 60.845 61.300 0.018 0.000 1.057 68 I CB 2.016 40.061 38.000 0.074 0.000 1.240 68 I HN 0.769 nan 8.210 nan 0.000 0.423 69 A N 4.094 126.887 122.820 -0.044 0.000 2.532 69 A HA 0.941 5.260 4.320 -0.000 0.000 0.290 69 A C -0.840 176.651 177.584 -0.154 0.000 1.143 69 A CA -0.682 51.250 52.037 -0.175 0.000 0.728 69 A CB 1.547 20.426 19.000 -0.201 0.000 1.317 69 A HN 0.758 nan 8.150 nan 0.000 0.414 70 A N -0.194 122.449 122.820 -0.295 0.000 2.371 70 A HA 0.580 4.900 4.320 -0.000 0.000 0.257 70 A C 1.305 178.932 177.584 0.072 0.000 1.089 70 A CA 0.326 52.326 52.037 -0.062 0.000 0.794 70 A CB 0.111 19.098 19.000 -0.021 0.000 1.029 70 A HN 2.153 nan 8.150 nan 0.000 0.488 71 A N 1.421 124.296 122.820 0.092 0.000 1.902 71 A HA -0.087 4.232 4.320 -0.000 0.000 0.217 71 A C 1.598 179.106 177.584 -0.127 0.000 1.181 71 A CA 1.966 54.037 52.037 0.057 0.000 0.623 71 A CB -0.635 18.371 19.000 0.011 0.000 0.818 71 A HN 0.860 nan 8.150 nan 0.000 0.443 72 E N -0.157 119.862 120.200 -0.303 0.000 2.333 72 E HA -0.183 4.167 4.350 -0.000 0.000 0.200 72 E C 1.588 177.886 176.600 -0.504 0.000 1.010 72 E CA 0.889 56.933 56.400 -0.594 0.000 0.841 72 E CB -0.518 28.362 29.700 -1.367 0.000 0.757 72 E HN 0.757 nan 8.360 nan 0.000 0.508 73 I N 0.571 120.975 120.570 -0.277 0.000 2.315 73 I HA -0.324 3.846 4.170 -0.000 0.000 0.248 73 I C 1.573 177.654 176.117 -0.060 0.000 1.117 73 I CA 1.284 62.526 61.300 -0.098 0.000 1.404 73 I CB 0.082 38.080 38.000 -0.003 0.000 1.071 73 I HN 0.045 nan 8.210 nan 0.000 0.419 74 K N 0.675 121.029 120.400 -0.076 0.000 2.097 74 K HA -0.154 4.166 4.320 -0.000 0.000 0.206 74 K C 1.979 178.531 176.600 -0.081 0.000 1.049 74 K CA 1.534 57.769 56.287 -0.085 0.000 0.933 74 K CB -0.154 32.241 32.500 -0.175 0.000 0.717 74 K HN 0.447 nan 8.250 nan 0.000 0.442 75 A N 0.339 123.095 122.820 -0.106 0.000 1.901 75 A HA 0.024 4.344 4.320 -0.000 0.000 0.210 75 A C 2.002 179.550 177.584 -0.059 0.000 1.208 75 A CA 0.839 52.825 52.037 -0.084 0.000 0.644 75 A CB -0.074 18.866 19.000 -0.101 0.000 0.863 75 A HN 0.107 nan 8.150 nan 0.000 0.454 76 S N 0.087 115.744 115.700 -0.072 0.000 2.527 76 S HA 0.041 4.510 4.470 -0.000 0.000 0.222 76 S C 0.771 175.385 174.600 0.024 0.000 0.985 76 S CA 0.494 58.692 58.200 -0.003 0.000 0.921 76 S CB -0.061 63.175 63.200 0.060 0.000 0.772 76 S HN 0.558 nan 8.310 nan 0.000 0.529 77 N N 0.951 119.654 118.700 0.006 0.000 2.673 77 N HA 0.139 4.879 4.740 -0.000 0.000 0.265 77 N C 0.470 175.987 175.510 0.011 0.000 1.709 77 N CA -0.019 53.036 53.050 0.008 0.000 0.792 77 N CB 0.335 38.822 38.487 0.000 0.000 1.286 77 N HN 0.222 nan 8.380 nan 0.000 0.506 78 Q N 0.055 119.862 119.800 0.011 0.000 2.133 78 Q HA -0.232 4.107 4.340 -0.000 0.000 0.208 78 Q C 1.264 177.294 176.000 0.049 0.000 0.991 78 Q CA 1.630 57.446 55.803 0.021 0.000 0.867 78 Q CB 0.146 28.891 28.738 0.012 0.000 0.911 78 Q HN 0.584 nan 8.270 nan 0.000 0.417 79 E N 0.873 121.102 120.200 0.048 0.000 2.023 79 E HA -0.211 4.139 4.350 -0.000 0.000 0.196 79 E C 1.782 178.457 176.600 0.125 0.000 1.003 79 E CA 1.172 57.615 56.400 0.071 0.000 0.809 79 E CB 0.065 29.793 29.700 0.047 0.000 0.755 79 E HN 0.350 nan 8.360 nan 0.000 0.449 80 N N 0.260 119.026 118.700 0.110 0.000 2.244 80 N HA -0.127 4.613 4.740 -0.000 0.000 0.183 80 N C 1.683 177.351 175.510 0.263 0.000 1.016 80 N CA 1.044 54.212 53.050 0.196 0.000 0.866 80 N CB -0.252 38.263 38.487 0.047 0.000 0.980 80 N HN 0.215 nan 8.380 nan 0.000 0.430 81 A N 1.777 124.693 122.820 0.159 0.000 1.902 81 A HA -0.147 4.173 4.320 -0.000 0.000 0.217 81 A C 2.197 179.898 177.584 0.195 0.000 1.181 81 A CA 1.306 53.448 52.037 0.175 0.000 0.623 81 A CB -0.304 18.759 19.000 0.105 0.000 0.818 81 A HN 0.229 nan 8.150 nan 0.000 0.443 82 K N -1.608 118.893 120.400 0.167 0.000 2.057 82 K HA -0.095 4.225 4.320 -0.000 0.000 0.206 82 K C 1.806 178.510 176.600 0.173 0.000 1.050 82 K CA 1.459 57.832 56.287 0.144 0.000 0.935 82 K CB -0.368 32.202 32.500 0.117 0.000 0.715 82 K HN 0.488 nan 8.250 nan 0.000 0.439 83 F N 1.973 121.980 119.950 0.096 0.000 2.120 83 F HA -0.247 4.280 4.527 -0.000 0.000 0.300 83 F C 1.962 177.821 175.800 0.098 0.000 1.095 83 F CA 1.134 59.186 58.000 0.088 0.000 1.249 83 F CB -0.327 38.745 39.000 0.121 0.000 0.995 83 F HN -0.100 nan 8.300 nan 0.000 0.480 84 L N 0.794 122.129 121.223 0.188 0.000 2.017 84 L HA -0.199 4.140 4.340 -0.000 0.000 0.208 84 L C 2.421 179.339 176.870 0.079 0.000 1.073 84 L CA 1.902 56.839 54.840 0.162 0.000 0.745 84 L CB -0.977 41.294 42.059 0.353 0.000 0.894 84 L HN 0.130 nan 8.230 nan 0.000 0.432 85 E N -0.408 119.859 120.200 0.111 0.000 2.110 85 E HA -0.217 4.133 4.350 -0.000 0.000 0.193 85 E C 1.953 178.556 176.600 0.004 0.000 0.988 85 E CA 1.555 58.014 56.400 0.099 0.000 0.804 85 E CB -0.374 29.393 29.700 0.113 0.000 0.745 85 E HN 0.705 nan 8.360 nan 0.000 0.458 86 N N 0.336 118.985 118.700 -0.084 0.000 2.173 86 N HA -0.113 4.627 4.740 -0.000 0.000 0.184 86 N C 1.941 177.290 175.510 -0.268 0.000 1.025 86 N CA 0.321 53.286 53.050 -0.142 0.000 0.852 86 N CB -0.055 38.355 38.487 -0.130 0.000 0.998 86 N HN -0.024 nan 8.380 nan 0.000 0.427 87 L N 0.451 121.359 121.223 -0.526 0.000 2.017 87 L HA -0.038 4.302 4.340 -0.000 0.000 0.208 87 L C 0.172 176.645 176.870 -0.663 0.000 1.073 87 L CA 1.721 56.109 54.840 -0.754 0.000 0.745 87 L CB -0.339 40.973 42.059 -1.246 0.000 0.894 87 L HN 0.077 nan 8.230 nan 0.000 0.432 88 F N -0.493 119.371 119.950 -0.143 0.000 2.732 88 F HA 0.202 4.729 4.527 -0.000 0.000 0.312 88 F C 1.750 177.523 175.800 -0.045 0.000 1.240 88 F CA 0.035 57.990 58.000 -0.075 0.000 1.211 88 F CB -0.212 38.756 39.000 -0.053 0.000 1.331 88 F HN 0.065 nan 8.300 nan 0.000 0.537 89 S N -1.186 114.550 115.700 0.059 0.000 2.387 89 S HA -0.149 4.321 4.470 -0.000 0.000 0.226 89 S C 1.610 176.246 174.600 0.059 0.000 1.026 89 S CA 0.915 59.143 58.200 0.047 0.000 0.972 89 S CB -0.177 63.025 63.200 0.004 0.000 0.814 89 S HN 0.555 nan 8.310 nan 0.000 0.477 90 E N 0.981 121.219 120.200 0.063 0.000 2.107 90 E HA -0.006 4.344 4.350 -0.000 0.000 0.191 90 E C 0.405 177.041 176.600 0.061 0.000 0.982 90 E CA 0.554 56.986 56.400 0.053 0.000 0.809 90 E CB -0.037 29.691 29.700 0.046 0.000 0.756 90 E HN 0.543 nan 8.360 nan 0.000 0.459 91 Q N 0.927 120.782 119.800 0.093 0.000 2.382 91 Q HA 0.117 4.456 4.340 -0.000 0.000 0.229 91 Q C -0.272 175.748 176.000 0.033 0.000 1.006 91 Q CA 0.050 55.884 55.803 0.051 0.000 0.916 91 Q CB 0.535 29.288 28.738 0.025 0.000 1.235 91 Q HN 0.063 nan 8.270 nan 0.000 0.512 92 E N 1.252 121.451 120.200 -0.002 0.000 2.259 92 E HA 0.248 4.598 4.350 -0.000 0.000 0.281 92 E C -0.999 175.583 176.600 -0.030 0.000 1.037 92 E CA -0.143 56.256 56.400 -0.001 0.000 0.854 92 E CB 0.435 30.130 29.700 -0.008 0.000 1.051 92 E HN 0.479 nan 8.360 nan 0.000 0.409 93 I N 4.478 125.045 120.570 -0.006 0.000 2.382 93 I HA 0.222 4.392 4.170 -0.000 0.000 0.286 93 I C -0.150 175.913 176.117 -0.090 0.000 1.002 93 I CA -0.595 60.658 61.300 -0.078 0.000 1.135 93 I CB 1.565 39.546 38.000 -0.032 0.000 1.288 93 I HN 0.605 nan 8.210 nan 0.000 0.448 94 E N 6.425 126.526 120.200 -0.165 0.000 2.166 94 E HA 0.391 4.741 4.350 -0.000 0.000 0.275 94 E C -1.753 174.727 176.600 -0.200 0.000 0.941 94 E CA -0.584 55.769 56.400 -0.078 0.000 0.784 94 E CB 1.288 30.973 29.700 -0.025 0.000 1.115 94 E HN 0.397 nan 8.360 nan 0.000 0.399 95 Y N 3.744 124.070 120.300 0.044 0.000 2.331 95 Y HA 0.427 4.976 4.550 -0.000 0.000 0.338 95 Y C -0.096 175.834 175.900 0.049 0.000 0.992 95 Y CA -0.525 57.600 58.100 0.043 0.000 1.121 95 Y CB 1.194 39.661 38.460 0.013 0.000 1.184 95 Y HN 0.391 nan 8.280 nan 0.000 0.469 96 L N 1.756 123.094 121.223 0.191 0.000 2.283 96 L HA 0.585 4.925 4.340 -0.000 0.000 0.259 96 L C -0.081 176.878 176.870 0.149 0.000 1.027 96 L CA -1.339 53.593 54.840 0.154 0.000 0.828 96 L CB 2.195 44.347 42.059 0.156 0.000 1.380 96 L HN 0.638 nan 8.230 nan 0.000 0.425 97 S N -1.902 113.868 115.700 0.118 0.000 2.572 97 S HA -0.030 4.440 4.470 -0.000 0.000 0.279 97 S C 0.895 175.604 174.600 0.181 0.000 1.341 97 S CA -0.055 58.212 58.200 0.111 0.000 1.043 97 S CB 0.625 63.874 63.200 0.083 0.000 0.887 97 S HN 0.751 nan 8.310 nan 0.000 0.516 98 H N 1.420 120.548 119.070 0.097 0.000 2.422 98 H HA -0.078 4.478 4.556 -0.000 0.000 0.298 98 H C 1.749 177.207 175.328 0.217 0.000 1.098 98 H CA 2.346 58.504 56.048 0.182 0.000 1.315 98 H CB -0.015 29.906 29.762 0.266 0.000 1.382 98 H HN 0.720 nan 8.280 nan 0.000 0.523 99 E N 0.450 120.707 120.200 0.094 0.000 2.077 99 E HA -0.181 4.169 4.350 -0.000 0.000 0.193 99 E C 2.192 178.794 176.600 0.004 0.000 0.989 99 E CA 1.194 57.602 56.400 0.012 0.000 0.800 99 E CB -0.245 29.484 29.700 0.050 0.000 0.746 99 E HN 0.723 nan 8.360 nan 0.000 0.452 100 E N -0.309 119.922 120.200 0.050 0.000 2.150 100 E HA -0.150 4.200 4.350 -0.000 0.000 0.193 100 E C 1.917 178.541 176.600 0.040 0.000 0.985 100 E CA 0.348 56.771 56.400 0.038 0.000 0.814 100 E CB -0.135 29.598 29.700 0.055 0.000 0.752 100 E HN 0.136 nan 8.360 nan 0.000 0.466 101 F N 1.721 121.636 119.950 -0.060 0.000 2.102 101 F HA -0.138 4.389 4.527 -0.000 0.000 0.298 101 F C 1.960 177.700 175.800 -0.101 0.000 1.105 101 F CA 1.556 59.521 58.000 -0.058 0.000 1.239 101 F CB 0.041 39.034 39.000 -0.011 0.000 0.991 101 F HN -0.147 nan 8.300 nan 0.000 0.474 102 K N 0.228 120.589 120.400 -0.064 0.000 2.147 102 K HA -0.146 4.174 4.320 -0.000 0.000 0.205 102 K C 2.078 178.584 176.600 -0.155 0.000 1.049 102 K CA 1.567 57.770 56.287 -0.140 0.000 0.936 102 K CB -0.365 32.046 32.500 -0.148 0.000 0.722 102 K HN 0.371 nan 8.250 nan 0.000 0.446 103 L N 0.763 121.913 121.223 -0.122 0.000 2.141 103 L HA -0.160 4.180 4.340 -0.000 0.000 0.209 103 L C 2.228 179.015 176.870 -0.137 0.000 1.094 103 L CA 0.887 55.666 54.840 -0.102 0.000 0.763 103 L CB -0.354 41.665 42.059 -0.066 0.000 0.908 103 L HN 0.195 nan 8.230 nan 0.000 0.437 104 L N -0.255 120.847 121.223 -0.201 0.000 2.141 104 L HA -0.154 4.186 4.340 -0.000 0.000 0.209 104 L C 2.709 179.425 176.870 -0.257 0.000 1.094 104 L CA 1.606 56.307 54.840 -0.231 0.000 0.763 104 L CB -0.790 41.096 42.059 -0.288 0.000 0.908 104 L HN 0.453 nan 8.230 nan 0.000 0.437 105 T N -3.559 110.807 114.554 -0.314 0.000 3.025 105 T HA -0.133 4.217 4.350 -0.000 0.000 0.270 105 T C 1.716 176.335 174.700 -0.135 0.000 1.126 105 T CA 0.523 62.479 62.100 -0.239 0.000 1.105 105 T CB -0.186 68.555 68.868 -0.212 0.000 0.884 105 T HN 0.187 nan 8.240 nan 0.000 0.522 106 K N 1.472 121.801 120.400 -0.118 0.000 2.209 106 K HA -0.054 4.266 4.320 -0.000 0.000 0.204 106 K C 1.286 177.844 176.600 -0.071 0.000 1.048 106 K CA 1.149 57.388 56.287 -0.079 0.000 0.940 106 K CB -0.209 32.249 32.500 -0.069 0.000 0.729 106 K HN 0.523 nan 8.250 nan 0.000 0.451 107 D N 0.600 120.949 120.400 -0.085 0.000 2.339 107 D HA 0.053 4.693 4.640 -0.000 0.000 0.217 107 D C 0.491 176.751 176.300 -0.067 0.000 1.050 107 D CA 0.079 54.037 54.000 -0.071 0.000 0.856 107 D CB 0.138 40.892 40.800 -0.077 0.000 0.922 107 D HN 0.036 nan 8.370 nan 0.000 0.518 108 A N 1.206 123.981 122.820 -0.075 0.000 2.445 108 A HA 0.053 4.373 4.320 -0.000 0.000 0.242 108 A C 1.390 178.952 177.584 -0.036 0.000 1.075 108 A CA -0.092 51.910 52.037 -0.059 0.000 0.777 108 A CB 0.715 19.676 19.000 -0.064 0.000 1.013 108 A HN -0.181 nan 8.150 nan 0.000 0.493 109 K N 0.245 120.631 120.400 -0.024 0.000 2.296 109 K HA 0.266 4.586 4.320 -0.000 0.000 0.200 109 K C 0.514 177.111 176.600 -0.005 0.000 1.048 109 K CA 1.305 57.585 56.287 -0.012 0.000 0.966 109 K CB -0.330 32.168 32.500 -0.004 0.000 0.754 109 K HN 0.957 nan 8.250 nan 0.000 0.466 110 A N -0.235 122.583 122.820 -0.003 0.000 2.583 110 A HA 0.499 4.819 4.320 -0.000 0.000 0.292 110 A C -1.546 176.046 177.584 0.013 0.000 1.045 110 A CA -0.709 51.331 52.037 0.005 0.000 0.672 110 A CB 1.302 20.311 19.000 0.015 0.000 1.283 110 A HN -0.150 nan 8.150 nan 0.000 0.419 111 V N 1.820 121.745 119.914 0.019 0.000 2.444 111 V HA 0.435 4.554 4.120 -0.000 0.000 0.294 111 V C -0.485 175.638 176.094 0.048 0.000 1.022 111 V CA -0.171 62.152 62.300 0.039 0.000 0.850 111 V CB 1.350 33.195 31.823 0.036 0.000 0.992 111 V HN 0.649 nan 8.190 nan 0.000 0.426 112 I N 5.209 125.820 120.570 0.069 0.000 2.304 112 I HA 0.451 4.621 4.170 -0.000 0.000 0.291 112 I C 0.503 176.674 176.117 0.090 0.000 1.018 112 I CA -0.236 61.107 61.300 0.072 0.000 1.260 112 I CB 0.795 38.839 38.000 0.074 0.000 1.390 112 I HN 0.514 nan 8.210 nan 0.000 0.475 113 R N 5.247 125.793 120.500 0.077 0.000 2.254 113 R HA 0.403 4.743 4.340 -0.000 0.000 0.318 113 R C 0.006 176.365 176.300 0.097 0.000 1.031 113 R CA -0.242 55.910 56.100 0.086 0.000 0.905 113 R CB 1.062 31.401 30.300 0.064 0.000 1.050 113 R HN 0.795 nan 8.270 nan 0.000 0.456 114 T N 0.007 114.636 114.554 0.125 0.000 2.922 114 T HA 0.403 4.753 4.350 -0.000 0.000 0.281 114 T C 1.010 175.798 174.700 0.147 0.000 1.005 114 T CA -0.554 61.625 62.100 0.131 0.000 0.982 114 T CB 1.681 70.649 68.868 0.166 0.000 1.158 114 T HN 0.540 nan 8.240 nan 0.000 0.566 115 G N -0.679 108.212 108.800 0.152 0.000 3.141 115 G HA2 0.185 4.145 3.960 -0.000 0.000 0.218 115 G HA3 0.185 4.145 3.960 -0.000 0.000 0.218 115 G C 0.316 175.396 174.900 0.301 0.000 1.170 115 G CA -0.282 44.939 45.100 0.202 0.000 0.769 115 G HN 0.778 nan 8.290 nan 0.000 0.546 116 E N 0.328 120.672 120.200 0.241 0.000 2.585 116 E HA 0.057 4.407 4.350 -0.000 0.000 0.252 116 E C -0.481 176.282 176.600 0.271 0.000 0.981 116 E CA -0.181 56.356 56.400 0.229 0.000 0.943 116 E CB -0.044 29.769 29.700 0.187 0.000 0.923 116 E HN 0.110 nan 8.360 nan 0.000 0.486 117 F N 3.203 123.147 119.950 -0.010 0.000 2.923 117 F HA 0.193 4.720 4.527 -0.000 0.000 0.314 117 F C 0.095 175.866 175.800 -0.048 0.000 1.196 117 F CA -0.137 57.845 58.000 -0.029 0.000 1.320 117 F CB 0.270 39.258 39.000 -0.020 0.000 0.953 117 F HN 0.306 nan 8.300 nan 0.000 0.505 118 T N -1.079 113.486 114.554 0.019 0.000 2.876 118 T HA 0.543 4.892 4.350 -0.000 0.000 0.289 118 T C -2.912 171.707 174.700 -0.135 0.000 1.014 118 T CA -2.559 59.519 62.100 -0.037 0.000 0.986 118 T CB 2.390 71.247 68.868 -0.018 0.000 1.021 118 T HN -0.148 nan 8.240 nan 0.000 0.458 119 P HA 0.020 nan 4.420 nan 0.000 0.267 119 P C -0.364 176.805 177.300 -0.218 0.000 1.200 119 P CA 0.170 63.089 63.100 -0.301 0.000 0.772 119 P CB -0.083 31.478 31.700 -0.232 0.000 0.855 120 Y N -1.170 118.955 120.300 -0.292 0.000 3.978 120 Y HA -0.240 4.310 4.550 -0.000 0.000 0.219 120 Y C 1.085 176.774 175.900 -0.351 0.000 1.153 120 Y CA 0.605 58.499 58.100 -0.344 0.000 1.718 120 Y CB -2.655 35.618 38.460 -0.311 0.000 1.541 120 Y HN 0.513 nan 8.280 nan 0.000 0.640 121 A N 0.992 123.629 122.820 -0.305 0.000 3.091 121 A HA 0.536 4.856 4.320 -0.000 0.000 0.264 121 A C 0.080 177.347 177.584 -0.529 0.000 1.673 121 A CA -0.022 51.645 52.037 -0.617 0.000 1.362 121 A CB -0.576 18.084 19.000 -0.568 0.000 1.137 121 A HN 0.521 nan 8.150 nan 0.000 0.617 122 N N -0.453 118.062 118.700 -0.308 0.000 2.284 122 N HA 0.712 5.452 4.740 -0.000 0.000 0.289 122 N C -0.961 174.609 175.510 0.099 0.000 1.179 122 N CA -0.438 52.639 53.050 0.044 0.000 0.774 122 N CB 2.200 40.737 38.487 0.083 0.000 1.548 122 N HN 0.597 nan 8.380 nan 0.000 0.473 123 C N -0.835 118.736 119.300 0.451 0.000 3.239 123 C HA 0.668 5.127 4.460 -0.000 0.000 0.329 123 C C -1.294 173.960 174.990 0.441 0.000 1.252 123 C CA -1.011 58.277 59.018 0.450 0.000 1.323 123 C CB -0.090 27.876 27.740 0.377 0.000 1.663 123 C HN 0.755 nan 8.230 nan 0.000 0.487 124 I N 2.211 122.978 120.570 0.329 0.000 2.354 124 I HA 0.455 4.624 4.170 -0.000 0.000 0.292 124 I C -0.486 175.628 176.117 -0.005 0.000 0.989 124 I CA -0.515 60.845 61.300 0.101 0.000 1.188 124 I CB 1.494 39.473 38.000 -0.035 0.000 1.342 124 I HN 0.558 nan 8.210 nan 0.000 0.457 125 L N 6.682 127.883 121.223 -0.037 0.000 2.265 125 L HA 0.417 4.757 4.340 -0.000 0.000 0.289 125 L C -0.120 176.698 176.870 -0.087 0.000 1.033 125 L CA -0.395 54.375 54.840 -0.117 0.000 0.814 125 L CB 1.224 43.229 42.059 -0.090 0.000 1.203 125 L HN 0.596 nan 8.230 nan 0.000 0.423 126 Q N 2.950 122.687 119.800 -0.105 0.000 2.331 126 Q HA 0.508 4.848 4.340 -0.000 0.000 0.257 126 Q C -0.197 175.779 176.000 -0.039 0.000 0.957 126 Q CA -0.670 55.092 55.803 -0.068 0.000 0.923 126 Q CB 1.698 30.392 28.738 -0.074 0.000 1.212 126 Q HN 0.756 nan 8.270 nan 0.000 0.443 127 A N 3.371 126.186 122.820 -0.008 0.000 2.540 127 A HA 0.419 4.739 4.320 -0.000 0.000 0.239 127 A C 0.481 178.120 177.584 0.092 0.000 1.061 127 A CA 0.660 52.713 52.037 0.027 0.000 0.758 127 A CB 0.234 19.255 19.000 0.035 0.000 0.991 127 A HN 0.908 nan 8.150 nan 0.000 0.502 128 G N -0.011 108.811 108.800 0.036 0.000 2.736 128 G HA2 0.584 4.544 3.960 -0.000 0.000 0.229 128 G HA3 0.584 4.544 3.960 -0.000 0.000 0.229 128 G C -0.445 174.341 174.900 -0.190 0.000 1.380 128 G CA -0.015 45.073 45.100 -0.020 0.000 1.040 128 G HN 1.198 nan 8.290 nan 0.000 0.568 129 V N -0.585 119.093 119.914 -0.393 0.000 2.914 129 V HA 0.395 4.515 4.120 -0.000 0.000 0.314 129 V C 0.653 176.561 176.094 -0.309 0.000 1.084 129 V CA -0.695 61.315 62.300 -0.483 0.000 0.963 129 V CB 1.958 33.246 31.823 -0.892 0.000 1.025 129 V HN 0.609 nan 8.190 nan 0.000 0.432 130 L N 1.897 123.007 121.223 -0.189 0.000 2.592 130 L HA 0.321 4.661 4.340 -0.000 0.000 0.227 130 L C 0.081 177.032 176.870 0.134 0.000 1.127 130 L CA 0.746 55.600 54.840 0.024 0.000 0.884 130 L CB -0.282 41.866 42.059 0.148 0.000 1.065 130 L HN 0.782 nan 8.230 nan 0.000 0.457 131 F N 0.000 119.909 119.950 -0.068 0.000 2.286 131 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 131 F CA 0.000 57.968 58.000 -0.053 0.000 1.383 131 F CB 0.000 38.977 39.000 -0.038 0.000 1.145 131 F HN 0.000 nan 8.300 nan 0.000 0.574