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 1ogd_1_E 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 0.000 176.264 176.300 -0.059 0.000 1.140 1 M CA 0.000 55.274 55.300 -0.043 0.000 0.988 1 M CB 0.000 32.575 32.600 -0.041 0.000 1.302 2 K N 1.552 121.917 120.400 -0.058 0.000 2.412 2 K HA 0.178 4.498 4.320 -0.000 0.000 0.281 2 K C 0.337 176.864 176.600 -0.121 0.000 1.027 2 K CA 0.269 56.512 56.287 -0.074 0.000 0.989 2 K CB 0.841 33.315 32.500 -0.044 0.000 0.935 2 K HN 0.536 nan 8.250 nan 0.000 0.475 3 K N 2.085 122.346 120.400 -0.230 0.000 2.137 3 K HA 0.003 4.323 4.320 -0.000 0.000 0.202 3 K C 0.337 176.672 176.600 -0.442 0.000 1.052 3 K CA 0.751 56.791 56.287 -0.411 0.000 0.961 3 K CB 0.131 32.217 32.500 -0.691 0.000 0.741 3 K HN 0.587 nan 8.250 nan 0.000 0.452 4 H N -1.134 117.937 119.070 0.001 0.000 2.797 4 H HA 0.472 5.028 4.556 -0.000 0.000 0.362 4 H C 0.564 175.894 175.328 0.004 0.000 1.183 4 H CA -0.082 55.968 56.048 0.003 0.000 1.197 4 H CB 1.476 31.241 29.762 0.005 0.000 1.835 4 H HN 0.315 nan 8.280 nan 0.000 0.567 5 G N 0.121 109.012 108.800 0.151 0.000 2.685 5 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.387 5 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.387 5 G C -0.375 174.557 174.900 0.053 0.000 1.324 5 G CA -0.406 44.743 45.100 0.082 0.000 0.878 5 G HN 0.698 nan 8.290 nan 0.000 0.527 6 I N 0.264 120.858 120.570 0.041 0.000 2.752 6 I HA 0.171 4.341 4.170 -0.000 0.000 0.287 6 I C 1.890 178.018 176.117 0.018 0.000 1.188 6 I CA -0.277 61.041 61.300 0.031 0.000 1.427 6 I CB 0.779 38.799 38.000 0.033 0.000 1.365 6 I HN 0.730 nan 8.210 nan 0.000 0.585 7 L N 7.552 128.783 121.223 0.013 0.000 2.109 7 L HA -0.011 4.329 4.340 -0.000 0.000 0.207 7 L C 1.186 178.047 176.870 -0.016 0.000 1.086 7 L CA 1.257 56.097 54.840 -0.001 0.000 0.760 7 L CB -0.631 41.429 42.059 0.001 0.000 0.910 7 L HN 0.648 nan 8.230 nan 0.000 0.437 8 N N -0.301 118.395 118.700 -0.007 0.000 2.452 8 N HA -0.081 4.659 4.740 -0.000 0.000 0.266 8 N C 1.247 176.722 175.510 -0.058 0.000 1.209 8 N CA 0.711 53.746 53.050 -0.026 0.000 0.929 8 N CB 1.162 39.661 38.487 0.020 0.000 1.063 8 N HN 0.432 nan 8.380 nan 0.000 0.472 9 S N 4.024 119.632 115.700 -0.153 0.000 2.382 9 S HA -0.158 4.312 4.470 -0.000 0.000 0.228 9 S C 1.446 175.966 174.600 -0.133 0.000 1.027 9 S CA 0.826 58.922 58.200 -0.173 0.000 0.991 9 S CB -0.401 62.650 63.200 -0.248 0.000 0.823 9 S HN 0.673 nan 8.310 nan 0.000 0.469 10 H N 1.938 121.018 119.070 0.017 0.000 2.321 10 H HA 0.139 4.695 4.556 -0.000 0.000 0.300 10 H C 2.263 177.603 175.328 0.020 0.000 1.087 10 H CA 1.457 57.515 56.048 0.018 0.000 1.319 10 H CB -0.621 29.152 29.762 0.019 0.000 1.379 10 H HN 0.368 nan 8.280 nan 0.000 0.501 11 L N 0.248 121.551 121.223 0.134 0.000 2.093 11 L HA -0.094 4.246 4.340 -0.000 0.000 0.208 11 L C 2.886 179.791 176.870 0.058 0.000 1.085 11 L CA 0.803 55.695 54.840 0.087 0.000 0.755 11 L CB -0.547 41.555 42.059 0.072 0.000 0.904 11 L HN 0.208 nan 8.230 nan 0.000 0.435 12 A N 0.502 123.346 122.820 0.040 0.000 1.908 12 A HA -0.236 4.084 4.320 -0.000 0.000 0.218 12 A C 2.316 179.921 177.584 0.036 0.000 1.181 12 A CA 1.778 53.833 52.037 0.031 0.000 0.627 12 A CB -0.351 18.657 19.000 0.013 0.000 0.818 12 A HN 0.341 nan 8.150 nan 0.000 0.445 13 K N -0.549 119.876 120.400 0.041 0.000 2.097 13 K HA -0.070 4.250 4.320 -0.000 0.000 0.206 13 K C 1.752 178.379 176.600 0.044 0.000 1.049 13 K CA 1.279 57.592 56.287 0.043 0.000 0.933 13 K CB -0.262 32.271 32.500 0.054 0.000 0.717 13 K HN 0.399 nan 8.250 nan 0.000 0.442 14 I N 1.317 121.917 120.570 0.050 0.000 2.233 14 I HA -0.205 3.965 4.170 -0.000 0.000 0.243 14 I C 2.240 178.380 176.117 0.038 0.000 1.093 14 I CA 1.363 62.689 61.300 0.043 0.000 1.380 14 I CB -0.952 37.076 38.000 0.046 0.000 1.067 14 I HN 0.165 nan 8.210 nan 0.000 0.413 15 L N 0.750 121.997 121.223 0.041 0.000 2.083 15 L HA -0.173 4.167 4.340 -0.000 0.000 0.209 15 L C 2.803 179.696 176.870 0.038 0.000 1.083 15 L CA 1.236 56.099 54.840 0.040 0.000 0.752 15 L CB -0.745 41.339 42.059 0.042 0.000 0.899 15 L HN 0.183 nan 8.230 nan 0.000 0.433 16 A N -0.331 122.511 122.820 0.037 0.000 1.940 16 A HA -0.230 4.090 4.320 -0.000 0.000 0.219 16 A C 1.792 179.398 177.584 0.036 0.000 1.176 16 A CA 1.989 54.048 52.037 0.036 0.000 0.631 16 A CB -0.379 18.640 19.000 0.033 0.000 0.814 16 A HN 0.360 nan 8.150 nan 0.000 0.446 17 D N -0.589 119.831 120.400 0.033 0.000 2.339 17 D HA 0.165 4.805 4.640 -0.000 0.000 0.217 17 D C 0.245 176.564 176.300 0.032 0.000 1.050 17 D CA 0.008 54.027 54.000 0.031 0.000 0.856 17 D CB -0.059 40.757 40.800 0.026 0.000 0.922 17 D HN 0.375 nan 8.370 nan 0.000 0.518 18 L N 0.859 122.102 121.223 0.034 0.000 2.455 18 L HA 0.258 4.598 4.340 -0.000 0.000 0.272 18 L C 1.201 178.096 176.870 0.042 0.000 1.174 18 L CA -0.016 54.843 54.840 0.033 0.000 0.869 18 L CB 0.805 42.884 42.059 0.033 0.000 1.130 18 L HN -0.088 nan 8.230 nan 0.000 0.474 19 G N 0.805 109.631 108.800 0.043 0.000 2.685 19 G HA2 0.242 4.202 3.960 -0.000 0.000 0.298 19 G HA3 0.242 4.202 3.960 -0.000 0.000 0.298 19 G C -1.132 173.820 174.900 0.086 0.000 1.277 19 G CA -0.590 44.546 45.100 0.061 0.000 0.986 19 G HN 0.702 nan 8.290 nan 0.000 0.487 20 H N -0.246 118.801 119.070 -0.039 0.000 3.125 20 H HA 0.122 4.678 4.556 0.000 0.000 0.310 20 H C 1.493 176.792 175.328 -0.048 0.000 0.980 20 H CA 1.646 57.657 56.048 -0.062 0.000 1.422 20 H CB 0.423 30.131 29.762 -0.090 0.000 1.432 20 H HN 1.004 nan 8.280 nan 0.000 0.577 21 T N 0.519 115.018 114.554 -0.092 0.000 6.424 21 T HA -0.216 4.134 4.350 -0.000 0.000 0.279 21 T C 0.029 174.677 174.700 -0.086 0.000 2.176 21 T CA 0.801 62.792 62.100 -0.182 0.000 3.628 21 T CB -1.597 67.092 68.868 -0.299 0.000 1.165 21 T HN 0.650 nan 8.240 nan 0.000 1.080 22 D N 2.426 122.803 120.400 -0.037 0.000 2.400 22 D HA 0.520 5.160 4.640 -0.000 0.000 0.238 22 D C 0.463 176.743 176.300 -0.033 0.000 1.157 22 D CA 0.310 54.293 54.000 -0.029 0.000 0.889 22 D CB 0.782 41.578 40.800 -0.006 0.000 1.199 22 D HN 0.646 nan 8.370 nan 0.000 0.436 23 K N 0.932 121.308 120.400 -0.040 0.000 2.318 23 K HA 0.665 4.985 4.320 -0.000 0.000 0.249 23 K C -0.282 176.299 176.600 -0.032 0.000 0.942 23 K CA -0.806 55.453 56.287 -0.046 0.000 0.808 23 K CB 2.158 34.614 32.500 -0.074 0.000 1.189 23 K HN 0.427 nan 8.250 nan 0.000 0.428 24 I N -1.883 118.675 120.570 -0.020 0.000 2.828 24 I HA 0.631 4.801 4.170 -0.000 0.000 0.302 24 I C -0.972 175.152 176.117 0.013 0.000 1.101 24 I CA -1.249 60.052 61.300 0.000 0.000 1.031 24 I CB 2.023 40.036 38.000 0.021 0.000 1.231 24 I HN 0.181 nan 8.210 nan 0.000 0.427 25 V N 5.252 125.186 119.914 0.033 0.000 2.555 25 V HA 0.512 4.632 4.120 -0.000 0.000 0.302 25 V C -0.024 176.150 176.094 0.134 0.000 1.038 25 V CA -0.489 61.861 62.300 0.083 0.000 0.887 25 V CB 1.836 33.693 31.823 0.057 0.000 0.991 25 V HN 0.543 nan 8.190 nan 0.000 0.434 26 I N 3.660 124.356 120.570 0.211 0.000 2.354 26 I HA 0.790 4.960 4.170 -0.000 0.000 0.292 26 I C 0.217 176.535 176.117 0.334 0.000 0.989 26 I CA -0.310 61.134 61.300 0.240 0.000 1.188 26 I CB 1.700 39.837 38.000 0.228 0.000 1.342 26 I HN 0.748 nan 8.210 nan 0.000 0.457 27 A N 4.462 127.441 122.820 0.265 0.000 2.515 27 A HA 0.676 4.996 4.320 -0.000 0.000 0.296 27 A C -1.090 176.594 177.584 0.167 0.000 1.094 27 A CA -0.763 51.406 52.037 0.221 0.000 0.718 27 A CB 1.431 20.531 19.000 0.168 0.000 1.307 27 A HN 0.751 nan 8.150 nan 0.000 0.408 28 D N 0.367 120.809 120.400 0.070 0.000 2.414 28 D HA 0.446 5.086 4.640 -0.000 0.000 0.251 28 D C 1.075 177.373 176.300 -0.003 0.000 1.252 28 D CA 0.151 54.161 54.000 0.017 0.000 0.999 28 D CB 0.653 41.393 40.800 -0.101 0.000 1.093 28 D HN 0.565 nan 8.370 nan 0.000 0.515 29 A N -0.495 122.302 122.820 -0.038 0.000 2.178 29 A HA 0.147 4.467 4.320 -0.000 0.000 0.218 29 A C 1.833 179.333 177.584 -0.140 0.000 1.157 29 A CA 1.319 53.320 52.037 -0.060 0.000 0.689 29 A CB -1.033 17.948 19.000 -0.031 0.000 0.787 29 A HN 0.672 nan 8.150 nan 0.000 0.465 30 G N -1.462 107.228 108.800 -0.184 0.000 3.044 30 G HA2 0.366 4.326 3.960 -0.000 0.000 0.223 30 G HA3 0.366 4.326 3.960 -0.000 0.000 0.223 30 G C 0.324 175.173 174.900 -0.084 0.000 1.123 30 G CA -0.191 44.809 45.100 -0.167 0.000 0.765 30 G HN 0.369 nan 8.290 nan 0.000 0.546 31 L N 3.227 124.428 121.223 -0.037 0.000 2.499 31 L HA 0.310 4.650 4.340 -0.000 0.000 0.273 31 L C -1.585 175.304 176.870 0.031 0.000 1.195 31 L CA -1.402 53.460 54.840 0.036 0.000 0.882 31 L CB 0.288 42.406 42.059 0.099 0.000 1.133 31 L HN -0.043 nan 8.230 nan 0.000 0.483 32 P HA 0.144 nan 4.420 nan 0.000 0.278 32 P C -1.240 176.071 177.300 0.019 0.000 1.238 32 P CA -0.344 62.767 63.100 0.019 0.000 0.794 32 P CB 1.323 33.033 31.700 0.016 0.000 0.955 33 V N 4.821 124.740 119.914 0.009 0.000 2.370 33 V HA 0.246 4.366 4.120 -0.000 0.000 0.279 33 V C -1.891 174.199 176.094 -0.007 0.000 1.029 33 V CA -1.612 60.690 62.300 0.003 0.000 0.870 33 V CB 0.716 32.541 31.823 0.004 0.000 0.984 33 V HN 0.581 nan 8.190 nan 0.000 0.451 34 P HA 0.104 nan 4.420 nan 0.000 0.267 34 P C -0.464 176.826 177.300 -0.018 0.000 1.200 34 P CA -0.236 62.852 63.100 -0.021 0.000 0.772 34 P CB 0.339 32.019 31.700 -0.034 0.000 0.855 35 D N 1.210 121.600 120.400 -0.016 0.000 2.455 35 D HA 0.247 4.887 4.640 -0.000 0.000 0.241 35 D C 1.569 177.859 176.300 -0.016 0.000 1.138 35 D CA 1.712 55.704 54.000 -0.014 0.000 0.877 35 D CB 0.388 41.181 40.800 -0.012 0.000 1.187 35 D HN 0.660 nan 8.370 nan 0.000 0.451 36 G N 1.160 109.952 108.800 -0.014 0.000 2.195 36 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.246 36 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.246 36 G C 0.261 175.151 174.900 -0.016 0.000 0.984 36 G CA 0.118 45.209 45.100 -0.014 0.000 0.633 36 G HN 0.510 nan 8.290 nan 0.000 0.525 37 V N 2.074 121.977 119.914 -0.017 0.000 2.439 37 V HA 0.634 4.753 4.120 -0.000 0.000 0.282 37 V C 0.791 176.876 176.094 -0.014 0.000 1.039 37 V CA -0.685 61.604 62.300 -0.018 0.000 0.913 37 V CB 1.574 33.383 31.823 -0.023 0.000 0.983 37 V HN 0.508 nan 8.190 nan 0.000 0.460 38 L N 5.413 126.628 121.223 -0.012 0.000 2.490 38 L HA 0.259 4.599 4.340 -0.000 0.000 0.274 38 L C 0.159 177.021 176.870 -0.012 0.000 1.201 38 L CA 0.690 55.522 54.840 -0.013 0.000 0.869 38 L CB 0.189 42.242 42.059 -0.009 0.000 1.123 38 L HN 0.723 nan 8.230 nan 0.000 0.484 39 K N 6.202 126.589 120.400 -0.021 0.000 2.358 39 K HA 0.509 4.829 4.320 -0.000 0.000 0.260 39 K C -1.396 175.181 176.600 -0.038 0.000 0.956 39 K CA -0.515 55.762 56.287 -0.017 0.000 0.834 39 K CB 0.792 33.285 32.500 -0.012 0.000 1.102 39 K HN 0.702 nan 8.250 nan 0.000 0.431 40 I N 3.580 124.137 120.570 -0.021 0.000 2.354 40 I HA 0.131 4.301 4.170 -0.000 0.000 0.286 40 I C -0.642 175.477 176.117 0.002 0.000 1.007 40 I CA -0.763 60.513 61.300 -0.040 0.000 1.167 40 I CB 1.500 39.501 38.000 0.002 0.000 1.320 40 I HN 0.556 nan 8.210 nan 0.000 0.458 41 D N 7.196 127.592 120.400 -0.008 0.000 2.359 41 D HA 0.291 4.931 4.640 -0.000 0.000 0.230 41 D C 0.507 176.833 176.300 0.044 0.000 1.118 41 D CA -0.130 53.884 54.000 0.025 0.000 0.844 41 D CB 1.371 42.181 40.800 0.017 0.000 1.059 41 D HN 0.453 nan 8.370 nan 0.000 0.493 42 L N 2.206 123.466 121.223 0.061 0.000 2.585 42 L HA 0.074 4.414 4.340 -0.000 0.000 0.226 42 L C 1.207 178.114 176.870 0.061 0.000 1.113 42 L CA -0.161 54.719 54.840 0.067 0.000 0.876 42 L CB -0.172 41.929 42.059 0.071 0.000 1.072 42 L HN 0.296 nan 8.230 nan 0.000 0.468 43 S N 0.023 115.762 115.700 0.066 0.000 2.563 43 S HA 0.070 4.540 4.470 -0.000 0.000 0.284 43 S C 0.489 175.118 174.600 0.048 0.000 1.331 43 S CA -0.297 57.943 58.200 0.067 0.000 1.047 43 S CB 1.621 64.877 63.200 0.092 0.000 0.859 43 S HN 0.160 nan 8.310 nan 0.000 0.514 44 L N 1.453 122.696 121.223 0.033 0.000 2.641 44 L HA 0.514 4.854 4.340 -0.000 0.000 0.207 44 L C 0.239 177.109 176.870 -0.001 0.000 1.049 44 L CA 1.046 55.896 54.840 0.017 0.000 0.866 44 L CB -0.210 41.855 42.059 0.010 0.000 1.264 44 L HN 1.050 nan 8.230 nan 0.000 0.483 45 K N -1.909 118.479 120.400 -0.020 0.000 2.615 45 K HA 0.472 4.792 4.320 -0.000 0.000 0.291 45 K C -2.867 173.650 176.600 -0.140 0.000 1.017 45 K CA -1.825 54.417 56.287 -0.075 0.000 0.882 45 K CB 0.559 33.011 32.500 -0.080 0.000 1.522 45 K HN -0.378 nan 8.250 nan 0.000 0.412 46 P HA -0.010 nan 4.420 nan 0.000 0.260 46 P C 0.526 177.672 177.300 -0.256 0.000 1.172 46 P CA 2.000 64.747 63.100 -0.588 0.000 0.760 46 P CB 0.327 31.416 31.700 -1.018 0.000 0.773 47 G N 2.631 111.371 108.800 -0.100 0.000 2.179 47 G HA2 -0.250 3.709 3.960 -0.000 0.000 0.260 47 G HA3 -0.250 3.709 3.960 -0.000 0.000 0.260 47 G C -0.163 174.733 174.900 -0.007 0.000 0.977 47 G CA -0.241 44.845 45.100 -0.024 0.000 0.641 47 G HN 0.566 nan 8.290 nan 0.000 0.533 48 L N 2.123 123.340 121.223 -0.010 0.000 2.406 48 L HA 0.491 4.831 4.340 -0.000 0.000 0.270 48 L C -2.292 174.593 176.870 0.025 0.000 0.982 48 L CA -2.167 52.674 54.840 0.002 0.000 0.843 48 L CB 2.660 44.710 42.059 -0.015 0.000 1.225 48 L HN -0.037 nan 8.230 nan 0.000 0.412 49 P HA 0.291 nan 4.420 nan 0.000 0.279 49 P C -0.916 176.415 177.300 0.051 0.000 1.252 49 P CA -0.445 62.675 63.100 0.033 0.000 0.811 49 P CB 1.813 33.532 31.700 0.033 0.000 1.035 50 A N 1.607 124.447 122.820 0.032 0.000 2.304 50 A HA 0.207 4.527 4.320 -0.000 0.000 0.271 50 A C 0.960 178.589 177.584 0.074 0.000 1.091 50 A CA -0.453 51.615 52.037 0.051 0.000 0.812 50 A CB -0.540 18.460 19.000 0.001 0.000 1.056 50 A HN 0.610 nan 8.150 nan 0.000 0.489 51 F N 0.237 120.162 119.950 -0.042 0.000 2.126 51 F HA -0.213 4.314 4.527 0.000 0.000 0.299 51 F C 2.287 178.031 175.800 -0.094 0.000 1.096 51 F CA 2.568 60.551 58.000 -0.029 0.000 1.255 51 F CB -0.268 38.721 39.000 -0.019 0.000 0.997 51 F HN 0.760 nan 8.300 nan 0.000 0.479 52 Q N -0.050 119.577 119.800 -0.287 0.000 2.050 52 Q HA -0.226 4.114 4.340 -0.000 0.000 0.202 52 Q C 1.821 177.614 176.000 -0.346 0.000 0.980 52 Q CA 2.018 57.363 55.803 -0.765 0.000 0.840 52 Q CB -0.341 27.767 28.738 -1.050 0.000 0.898 52 Q HN 0.445 nan 8.270 nan 0.000 0.424 53 D N -0.474 119.818 120.400 -0.180 0.000 2.117 53 D HA -0.126 4.514 4.640 -0.000 0.000 0.197 53 D C 1.848 178.122 176.300 -0.044 0.000 0.987 53 D CA 1.662 55.622 54.000 -0.067 0.000 0.829 53 D CB -0.255 40.522 40.800 -0.037 0.000 0.961 53 D HN 0.158 nan 8.370 nan 0.000 0.460 54 T N 0.139 114.653 114.554 -0.066 0.000 2.708 54 T HA -0.114 4.236 4.350 -0.000 0.000 0.266 54 T C 2.053 176.722 174.700 -0.052 0.000 1.037 54 T CA 1.422 63.497 62.100 -0.041 0.000 1.146 54 T CB -0.454 68.401 68.868 -0.021 0.000 0.865 54 T HN 0.194 nan 8.240 nan 0.000 0.435 55 A N 1.448 124.178 122.820 -0.150 0.000 1.933 55 A HA 0.148 4.468 4.320 -0.000 0.000 0.218 55 A C 2.626 180.243 177.584 0.056 0.000 1.175 55 A CA 1.828 53.830 52.037 -0.058 0.000 0.628 55 A CB -1.058 17.843 19.000 -0.165 0.000 0.814 55 A HN 0.510 nan 8.150 nan 0.000 0.444 56 A N -0.556 122.310 122.820 0.077 0.000 1.877 56 A HA 0.007 4.327 4.320 -0.000 0.000 0.216 56 A C 2.225 179.817 177.584 0.014 0.000 1.186 56 A CA 1.759 53.828 52.037 0.053 0.000 0.620 56 A CB -0.943 18.130 19.000 0.122 0.000 0.822 56 A HN 0.389 nan 8.150 nan 0.000 0.443 57 V N 0.214 120.142 119.914 0.023 0.000 2.343 57 V HA -0.213 3.907 4.120 -0.000 0.000 0.247 57 V C 2.526 178.640 176.094 0.034 0.000 1.051 57 V CA 1.576 63.890 62.300 0.023 0.000 1.036 57 V CB -0.670 31.167 31.823 0.023 0.000 0.654 57 V HN 0.483 nan 8.190 nan 0.000 0.451 58 L N 0.086 121.339 121.223 0.050 0.000 2.056 58 L HA -0.113 4.227 4.340 -0.000 0.000 0.207 58 L C 2.730 179.659 176.870 0.098 0.000 1.078 58 L CA 2.351 57.237 54.840 0.075 0.000 0.749 58 L CB -1.699 40.416 42.059 0.093 0.000 0.901 58 L HN 0.397 nan 8.230 nan 0.000 0.433 59 A N -0.202 122.680 122.820 0.104 0.000 1.940 59 A HA -0.248 4.072 4.320 -0.000 0.000 0.219 59 A C 2.227 179.831 177.584 0.035 0.000 1.176 59 A CA 1.869 53.963 52.037 0.094 0.000 0.631 59 A CB -0.410 18.493 19.000 -0.163 0.000 0.814 59 A HN 0.418 nan 8.150 nan 0.000 0.446 60 E N -0.166 120.039 120.200 0.008 0.000 2.285 60 E HA -0.090 4.260 4.350 -0.000 0.000 0.194 60 E C 1.468 178.080 176.600 0.021 0.000 0.997 60 E CA 1.192 57.594 56.400 0.003 0.000 0.845 60 E CB -0.007 29.691 29.700 -0.003 0.000 0.782 60 E HN 0.532 nan 8.360 nan 0.000 0.491 61 E N -0.580 119.641 120.200 0.036 0.000 2.489 61 E HA 0.166 4.516 4.350 -0.000 0.000 0.204 61 E C 0.160 176.787 176.600 0.045 0.000 1.006 61 E CA 0.027 56.450 56.400 0.039 0.000 0.936 61 E CB 0.534 30.258 29.700 0.041 0.000 1.002 61 E HN 0.300 nan 8.360 nan 0.000 0.488 62 M N 0.409 120.043 119.600 0.057 0.000 2.464 62 M HA 0.546 5.026 4.480 -0.000 0.000 0.308 62 M C -1.447 174.892 176.300 0.064 0.000 1.127 62 M CA -0.708 54.627 55.300 0.059 0.000 0.913 62 M CB 2.110 34.750 32.600 0.067 0.000 1.689 62 M HN -0.123 nan 8.290 nan 0.000 0.445 63 A N 4.504 127.352 122.820 0.045 0.000 2.343 63 A HA 0.564 4.884 4.320 -0.000 0.000 0.305 63 A C -0.896 176.714 177.584 0.042 0.000 1.308 63 A CA -0.490 51.570 52.037 0.038 0.000 0.949 63 A CB -0.196 18.808 19.000 0.006 0.000 1.148 63 A HN 0.618 nan 8.150 nan 0.000 0.545 64 V N 3.814 123.770 119.914 0.069 0.000 2.370 64 V HA 0.225 4.345 4.120 -0.000 0.000 0.279 64 V C 1.068 177.176 176.094 0.022 0.000 1.029 64 V CA 0.094 62.416 62.300 0.037 0.000 0.870 64 V CB 1.119 32.965 31.823 0.039 0.000 0.984 64 V HN 1.101 nan 8.190 nan 0.000 0.451 65 E N 3.796 123.996 120.200 0.000 0.000 2.364 65 E HA 0.200 4.550 4.350 -0.000 0.000 0.196 65 E C 0.533 177.117 176.600 -0.027 0.000 0.990 65 E CA -0.084 56.320 56.400 0.007 0.000 0.886 65 E CB 0.932 30.661 29.700 0.048 0.000 0.866 65 E HN 0.554 nan 8.360 nan 0.000 0.493 66 K N 0.552 120.906 120.400 -0.077 0.000 2.562 66 K HA 0.399 4.719 4.320 -0.000 0.000 0.267 66 K C -1.978 174.502 176.600 -0.199 0.000 0.938 66 K CA -0.749 55.471 56.287 -0.112 0.000 0.840 66 K CB 2.655 35.108 32.500 -0.079 0.000 1.390 66 K HN -0.017 nan 8.250 nan 0.000 0.428 67 V N 4.575 124.347 119.914 -0.236 0.000 2.604 67 V HA 0.554 4.674 4.120 -0.000 0.000 0.305 67 V C -0.446 175.538 176.094 -0.184 0.000 1.043 67 V CA -0.779 61.344 62.300 -0.296 0.000 0.888 67 V CB 1.620 33.157 31.823 -0.476 0.000 0.995 67 V HN 0.638 nan 8.190 nan 0.000 0.429 68 I N 3.351 123.866 120.570 -0.093 0.000 2.509 68 I HA 0.891 5.060 4.170 -0.000 0.000 0.293 68 I C 0.069 176.261 176.117 0.126 0.000 1.020 68 I CA -0.511 60.779 61.300 -0.016 0.000 1.088 68 I CB 2.031 40.050 38.000 0.032 0.000 1.267 68 I HN 0.761 nan 8.210 nan 0.000 0.430 69 A N 3.913 126.738 122.820 0.009 0.000 2.593 69 A HA 0.909 5.229 4.320 -0.000 0.000 0.290 69 A C -1.100 176.483 177.584 -0.001 0.000 1.126 69 A CA -0.706 51.311 52.037 -0.034 0.000 0.695 69 A CB 1.565 20.498 19.000 -0.110 0.000 1.290 69 A HN 0.766 nan 8.150 nan 0.000 0.414 70 A N 0.175 122.900 122.820 -0.157 0.000 2.328 70 A HA 0.593 4.913 4.320 -0.000 0.000 0.284 70 A C 1.295 178.935 177.584 0.093 0.000 1.160 70 A CA 0.280 52.308 52.037 -0.014 0.000 0.818 70 A CB 0.180 19.145 19.000 -0.057 0.000 1.087 70 A HN 2.243 nan 8.150 nan 0.000 0.504 71 A N 2.161 125.047 122.820 0.110 0.000 1.986 71 A HA -0.173 4.147 4.320 -0.000 0.000 0.220 71 A C 1.614 179.096 177.584 -0.170 0.000 1.171 71 A CA 2.230 54.267 52.037 0.000 0.000 0.640 71 A CB -0.504 18.480 19.000 -0.026 0.000 0.811 71 A HN 0.868 nan 8.150 nan 0.000 0.451 72 E N -0.416 119.599 120.200 -0.308 0.000 2.267 72 E HA -0.139 4.211 4.350 -0.000 0.000 0.197 72 E C 1.650 177.956 176.600 -0.490 0.000 0.998 72 E CA 0.776 56.816 56.400 -0.600 0.000 0.830 72 E CB -0.406 28.444 29.700 -1.416 0.000 0.751 72 E HN 0.756 nan 8.360 nan 0.000 0.491 73 I N 0.555 120.967 120.570 -0.263 0.000 2.394 73 I HA -0.309 3.861 4.170 -0.000 0.000 0.251 73 I C 1.493 177.565 176.117 -0.075 0.000 1.136 73 I CA 1.233 62.478 61.300 -0.091 0.000 1.425 73 I CB 0.090 38.098 38.000 0.014 0.000 1.079 73 I HN 0.050 nan 8.210 nan 0.000 0.425 74 K N 0.565 120.891 120.400 -0.123 0.000 2.211 74 K HA -0.093 4.227 4.320 -0.000 0.000 0.203 74 K C 1.928 178.462 176.600 -0.111 0.000 1.050 74 K CA 1.251 57.458 56.287 -0.133 0.000 0.945 74 K CB -0.067 32.288 32.500 -0.243 0.000 0.732 74 K HN 0.411 nan 8.250 nan 0.000 0.451 75 A N 0.207 122.946 122.820 -0.134 0.000 1.956 75 A HA 0.033 4.353 4.320 -0.000 0.000 0.212 75 A C 1.789 179.330 177.584 -0.072 0.000 1.188 75 A CA 0.854 52.826 52.037 -0.109 0.000 0.675 75 A CB 0.228 19.146 19.000 -0.136 0.000 0.845 75 A HN 0.108 nan 8.150 nan 0.000 0.455 76 S N -0.409 115.251 115.700 -0.068 0.000 2.539 76 S HA 0.177 4.646 4.470 -0.000 0.000 0.221 76 S C 0.470 175.077 174.600 0.012 0.000 0.987 76 S CA -0.210 57.987 58.200 -0.005 0.000 0.929 76 S CB 0.160 63.398 63.200 0.063 0.000 0.832 76 S HN 0.485 nan 8.310 nan 0.000 0.492 77 N N 1.264 119.964 118.700 -0.000 0.000 2.639 77 N HA 0.162 4.902 4.740 -0.000 0.000 0.265 77 N C 0.528 176.050 175.510 0.020 0.000 1.689 77 N CA 0.103 53.158 53.050 0.008 0.000 0.813 77 N CB 0.773 39.258 38.487 -0.003 0.000 1.353 77 N HN 0.060 nan 8.380 nan 0.000 0.510 78 Q N 0.553 120.363 119.800 0.017 0.000 2.152 78 Q HA -0.127 4.213 4.340 -0.000 0.000 0.206 78 Q C 1.253 177.293 176.000 0.066 0.000 0.985 78 Q CA 1.832 57.654 55.803 0.030 0.000 0.863 78 Q CB 0.294 29.042 28.738 0.016 0.000 0.904 78 Q HN 0.357 nan 8.270 nan 0.000 0.422 79 E N 0.176 120.414 120.200 0.063 0.000 2.033 79 E HA -0.209 4.141 4.350 -0.000 0.000 0.199 79 E C 1.705 178.394 176.600 0.148 0.000 1.011 79 E CA 1.442 57.895 56.400 0.088 0.000 0.815 79 E CB -0.502 29.234 29.700 0.060 0.000 0.755 79 E HN 0.517 nan 8.360 nan 0.000 0.451 80 N N 0.553 119.334 118.700 0.135 0.000 2.331 80 N HA -0.044 4.696 4.740 -0.000 0.000 0.180 80 N C 1.715 177.412 175.510 0.313 0.000 1.019 80 N CA 0.956 54.143 53.050 0.229 0.000 0.881 80 N CB -0.083 38.464 38.487 0.100 0.000 0.972 80 N HN 0.130 nan 8.380 nan 0.000 0.435 81 A N 1.712 124.655 122.820 0.205 0.000 1.898 81 A HA -0.107 4.213 4.320 -0.000 0.000 0.216 81 A C 2.182 179.910 177.584 0.240 0.000 1.181 81 A CA 1.166 53.335 52.037 0.221 0.000 0.620 81 A CB -0.237 18.839 19.000 0.127 0.000 0.819 81 A HN 0.186 nan 8.150 nan 0.000 0.442 82 K N -1.454 119.064 120.400 0.197 0.000 2.057 82 K HA -0.103 4.216 4.320 -0.000 0.000 0.206 82 K C 1.802 178.519 176.600 0.195 0.000 1.050 82 K CA 1.489 57.875 56.287 0.165 0.000 0.935 82 K CB -0.387 32.189 32.500 0.128 0.000 0.715 82 K HN 0.490 nan 8.250 nan 0.000 0.439 83 F N 1.856 121.878 119.950 0.120 0.000 2.120 83 F HA -0.263 4.264 4.527 -0.000 0.000 0.300 83 F C 1.946 177.823 175.800 0.129 0.000 1.095 83 F CA 1.178 59.244 58.000 0.110 0.000 1.249 83 F CB -0.221 38.862 39.000 0.138 0.000 0.995 83 F HN -0.096 nan 8.300 nan 0.000 0.480 84 L N 0.744 122.163 121.223 0.327 0.000 2.046 84 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 84 L C 2.387 179.369 176.870 0.188 0.000 1.077 84 L CA 1.771 56.794 54.840 0.306 0.000 0.747 84 L CB -0.967 41.364 42.059 0.454 0.000 0.896 84 L HN 0.154 nan 8.230 nan 0.000 0.432 85 E N -0.521 119.778 120.200 0.164 0.000 2.110 85 E HA -0.198 4.152 4.350 -0.000 0.000 0.193 85 E C 1.896 178.516 176.600 0.034 0.000 0.988 85 E CA 1.421 57.898 56.400 0.130 0.000 0.804 85 E CB -0.305 29.478 29.700 0.137 0.000 0.745 85 E HN 0.697 nan 8.360 nan 0.000 0.458 86 N N 0.599 119.266 118.700 -0.054 0.000 2.109 86 N HA -0.123 4.617 4.740 -0.000 0.000 0.188 86 N C 1.987 177.344 175.510 -0.254 0.000 1.034 86 N CA 0.397 53.366 53.050 -0.134 0.000 0.846 86 N CB -0.106 38.290 38.487 -0.152 0.000 1.010 86 N HN -0.029 nan 8.380 nan 0.000 0.425 87 L N 0.487 121.421 121.223 -0.483 0.000 2.042 87 L HA -0.076 4.264 4.340 -0.000 0.000 0.210 87 L C 0.289 176.763 176.870 -0.660 0.000 1.076 87 L CA 1.747 56.162 54.840 -0.709 0.000 0.749 87 L CB -0.344 41.055 42.059 -1.101 0.000 0.893 87 L HN 0.099 nan 8.230 nan 0.000 0.432 88 F N -0.677 119.194 119.950 -0.132 0.000 2.975 88 F HA 0.205 4.732 4.527 -0.000 0.000 0.311 88 F C 1.884 177.656 175.800 -0.047 0.000 1.239 88 F CA 0.183 58.140 58.000 -0.070 0.000 1.282 88 F CB -0.437 38.536 39.000 -0.046 0.000 1.071 88 F HN 0.073 nan 8.300 nan 0.000 0.516 89 S N -0.971 114.752 115.700 0.039 0.000 2.400 89 S HA -0.219 4.251 4.470 -0.000 0.000 0.232 89 S C 1.578 176.207 174.600 0.048 0.000 1.025 89 S CA 1.393 59.614 58.200 0.034 0.000 0.993 89 S CB -0.228 62.966 63.200 -0.009 0.000 0.808 89 S HN 0.579 nan 8.310 nan 0.000 0.478 90 E N 0.667 120.898 120.200 0.050 0.000 2.299 90 E HA 0.072 4.421 4.350 -0.000 0.000 0.193 90 E C 0.398 177.034 176.600 0.061 0.000 0.998 90 E CA 0.278 56.705 56.400 0.046 0.000 0.851 90 E CB 0.066 29.786 29.700 0.033 0.000 0.795 90 E HN 0.572 nan 8.360 nan 0.000 0.492 91 Q N 0.740 120.599 119.800 0.099 0.000 2.199 91 Q HA 0.161 4.501 4.340 -0.000 0.000 0.232 91 Q C -0.363 175.659 176.000 0.036 0.000 0.969 91 Q CA -0.160 55.685 55.803 0.069 0.000 0.925 91 Q CB 0.786 29.571 28.738 0.080 0.000 1.198 91 Q HN 0.013 nan 8.270 nan 0.000 0.494 92 E N 1.120 121.320 120.200 0.000 0.000 2.259 92 E HA 0.255 4.605 4.350 -0.000 0.000 0.281 92 E C -1.007 175.563 176.600 -0.051 0.000 1.037 92 E CA -0.118 56.274 56.400 -0.012 0.000 0.854 92 E CB 0.450 30.140 29.700 -0.017 0.000 1.051 92 E HN 0.465 nan 8.360 nan 0.000 0.409 93 I N 4.458 125.001 120.570 -0.046 0.000 2.382 93 I HA 0.229 4.399 4.170 -0.000 0.000 0.286 93 I C -0.211 175.804 176.117 -0.171 0.000 1.002 93 I CA -0.558 60.661 61.300 -0.134 0.000 1.135 93 I CB 1.647 39.583 38.000 -0.106 0.000 1.288 93 I HN 0.589 nan 8.210 nan 0.000 0.448 94 E N 6.206 126.268 120.200 -0.229 0.000 2.183 94 E HA 0.419 4.769 4.350 -0.000 0.000 0.271 94 E C -1.768 174.673 176.600 -0.265 0.000 0.919 94 E CA -0.586 55.724 56.400 -0.150 0.000 0.781 94 E CB 1.416 31.082 29.700 -0.055 0.000 1.140 94 E HN 0.396 nan 8.360 nan 0.000 0.402 95 Y N 3.723 124.046 120.300 0.039 0.000 2.341 95 Y HA 0.432 4.982 4.550 -0.000 0.000 0.337 95 Y C -0.108 175.817 175.900 0.042 0.000 1.014 95 Y CA -0.562 57.561 58.100 0.038 0.000 1.111 95 Y CB 1.168 39.635 38.460 0.012 0.000 1.194 95 Y HN 0.363 nan 8.280 nan 0.000 0.462 96 L N 1.600 122.941 121.223 0.197 0.000 2.283 96 L HA 0.599 4.939 4.340 -0.000 0.000 0.259 96 L C -0.121 176.836 176.870 0.144 0.000 1.027 96 L CA -1.366 53.563 54.840 0.148 0.000 0.828 96 L CB 2.118 44.262 42.059 0.142 0.000 1.380 96 L HN 0.608 nan 8.230 nan 0.000 0.425 97 S N -2.137 113.630 115.700 0.111 0.000 2.585 97 S HA 0.008 4.478 4.470 -0.000 0.000 0.273 97 S C 0.845 175.547 174.600 0.169 0.000 1.339 97 S CA -0.106 58.156 58.200 0.103 0.000 1.028 97 S CB 0.722 63.968 63.200 0.077 0.000 0.906 97 S HN 0.749 nan 8.310 nan 0.000 0.528 98 H N 1.336 120.453 119.070 0.079 0.000 2.422 98 H HA -0.089 4.467 4.556 -0.001 0.000 0.298 98 H C 1.762 177.216 175.328 0.211 0.000 1.098 98 H CA 2.370 58.516 56.048 0.163 0.000 1.315 98 H CB -0.007 29.886 29.762 0.218 0.000 1.382 98 H HN 0.715 nan 8.280 nan 0.000 0.523 99 E N 0.495 120.761 120.200 0.110 0.000 2.051 99 E HA -0.149 4.201 4.350 -0.000 0.000 0.192 99 E C 2.191 178.797 176.600 0.010 0.000 0.991 99 E CA 0.987 57.407 56.400 0.033 0.000 0.799 99 E CB -0.073 29.664 29.700 0.062 0.000 0.748 99 E HN 0.616 nan 8.360 nan 0.000 0.449 100 E N 0.223 120.453 120.200 0.050 0.000 2.077 100 E HA -0.143 4.207 4.350 -0.000 0.000 0.193 100 E C 1.961 178.580 176.600 0.030 0.000 0.989 100 E CA 0.342 56.763 56.400 0.035 0.000 0.800 100 E CB -0.502 29.229 29.700 0.052 0.000 0.746 100 E HN 0.222 nan 8.360 nan 0.000 0.452 101 F N 2.267 122.175 119.950 -0.070 0.000 2.065 101 F HA -0.269 4.258 4.527 -0.001 0.000 0.298 101 F C 2.197 177.926 175.800 -0.120 0.000 1.112 101 F CA 1.860 59.814 58.000 -0.077 0.000 1.212 101 F CB -0.022 38.949 39.000 -0.050 0.000 0.975 101 F HN -0.098 nan 8.300 nan 0.000 0.476 102 K N -0.230 120.135 120.400 -0.058 0.000 2.063 102 K HA -0.210 4.110 4.320 -0.000 0.000 0.208 102 K C 1.939 178.447 176.600 -0.153 0.000 1.048 102 K CA 1.573 57.780 56.287 -0.134 0.000 0.928 102 K CB -0.541 31.880 32.500 -0.132 0.000 0.713 102 K HN 0.235 nan 8.250 nan 0.000 0.442 103 L N 1.077 122.231 121.223 -0.115 0.000 2.042 103 L HA -0.177 4.163 4.340 -0.000 0.000 0.210 103 L C 2.075 178.865 176.870 -0.133 0.000 1.076 103 L CA 1.538 56.320 54.840 -0.097 0.000 0.749 103 L CB -0.486 41.536 42.059 -0.062 0.000 0.893 103 L HN 0.180 nan 8.230 nan 0.000 0.432 104 L N -1.001 120.108 121.223 -0.189 0.000 2.201 104 L HA -0.185 4.155 4.340 -0.000 0.000 0.212 104 L C 2.354 179.074 176.870 -0.249 0.000 1.105 104 L CA 1.485 56.196 54.840 -0.216 0.000 0.775 104 L CB -0.927 40.977 42.059 -0.258 0.000 0.913 104 L HN 0.482 nan 8.230 nan 0.000 0.440 105 T N -3.593 110.773 114.554 -0.312 0.000 3.051 105 T HA -0.159 4.191 4.350 -0.000 0.000 0.269 105 T C 1.652 176.267 174.700 -0.142 0.000 1.127 105 T CA 0.700 62.648 62.100 -0.253 0.000 1.107 105 T CB -0.185 68.537 68.868 -0.243 0.000 0.898 105 T HN 0.298 nan 8.240 nan 0.000 0.517 106 K N 1.007 121.335 120.400 -0.119 0.000 2.211 106 K HA -0.035 4.285 4.320 -0.000 0.000 0.203 106 K C 1.230 177.787 176.600 -0.071 0.000 1.050 106 K CA 1.260 57.499 56.287 -0.079 0.000 0.945 106 K CB 0.030 32.490 32.500 -0.067 0.000 0.732 106 K HN 0.433 nan 8.250 nan 0.000 0.451 107 D N 0.451 120.800 120.400 -0.085 0.000 2.339 107 D HA 0.063 4.703 4.640 -0.000 0.000 0.217 107 D C 0.191 176.450 176.300 -0.068 0.000 1.050 107 D CA 0.120 54.077 54.000 -0.071 0.000 0.856 107 D CB 0.284 41.039 40.800 -0.075 0.000 0.922 107 D HN 0.108 nan 8.370 nan 0.000 0.518 108 A N 1.034 123.808 122.820 -0.076 0.000 2.386 108 A HA 0.128 4.448 4.320 -0.000 0.000 0.248 108 A C 1.377 178.938 177.584 -0.038 0.000 1.082 108 A CA -0.221 51.779 52.037 -0.062 0.000 0.789 108 A CB 0.852 19.810 19.000 -0.070 0.000 1.025 108 A HN -0.197 nan 8.150 nan 0.000 0.490 109 K N 0.096 120.481 120.400 -0.025 0.000 2.305 109 K HA 0.280 4.600 4.320 -0.000 0.000 0.199 109 K C 0.486 177.083 176.600 -0.005 0.000 1.047 109 K CA 1.289 57.568 56.287 -0.012 0.000 0.976 109 K CB -0.275 32.223 32.500 -0.003 0.000 0.765 109 K HN 0.936 nan 8.250 nan 0.000 0.474 110 A N -0.226 122.591 122.820 -0.004 0.000 2.583 110 A HA 0.502 4.822 4.320 -0.000 0.000 0.292 110 A C -1.541 176.050 177.584 0.011 0.000 1.045 110 A CA -0.697 51.343 52.037 0.005 0.000 0.672 110 A CB 1.288 20.298 19.000 0.016 0.000 1.283 110 A HN -0.148 nan 8.150 nan 0.000 0.419 111 V N 1.747 121.671 119.914 0.018 0.000 2.448 111 V HA 0.457 4.577 4.120 -0.000 0.000 0.295 111 V C -0.519 175.603 176.094 0.048 0.000 1.025 111 V CA -0.203 62.119 62.300 0.036 0.000 0.859 111 V CB 1.435 33.277 31.823 0.032 0.000 0.988 111 V HN 0.649 nan 8.190 nan 0.000 0.431 112 I N 5.245 125.857 120.570 0.071 0.000 2.307 112 I HA 0.461 4.631 4.170 -0.000 0.000 0.289 112 I C 0.447 176.620 176.117 0.094 0.000 1.021 112 I CA -0.311 61.034 61.300 0.076 0.000 1.224 112 I CB 0.905 38.954 38.000 0.081 0.000 1.376 112 I HN 0.504 nan 8.210 nan 0.000 0.470 113 R N 5.394 125.941 120.500 0.078 0.000 2.234 113 R HA 0.348 4.688 4.340 -0.000 0.000 0.324 113 R C 0.100 176.459 176.300 0.098 0.000 1.054 113 R CA -0.221 55.931 56.100 0.086 0.000 0.912 113 R CB 0.965 31.303 30.300 0.063 0.000 1.030 113 R HN 0.788 nan 8.270 nan 0.000 0.455 114 T N 0.142 114.771 114.554 0.126 0.000 2.893 114 T HA 0.384 4.734 4.350 -0.000 0.000 0.279 114 T C 1.048 175.833 174.700 0.143 0.000 0.991 114 T CA -0.502 61.677 62.100 0.132 0.000 0.950 114 T CB 1.644 70.615 68.868 0.171 0.000 1.223 114 T HN 0.536 nan 8.240 nan 0.000 0.585 115 G N -0.708 108.178 108.800 0.143 0.000 3.189 115 G HA2 0.193 4.153 3.960 -0.000 0.000 0.225 115 G HA3 0.193 4.153 3.960 -0.000 0.000 0.225 115 G C 0.288 175.351 174.900 0.271 0.000 1.159 115 G CA -0.300 44.909 45.100 0.182 0.000 0.763 115 G HN 0.774 nan 8.290 nan 0.000 0.549 116 E N 0.385 120.720 120.200 0.225 0.000 2.493 116 E HA 0.077 4.426 4.350 -0.000 0.000 0.255 116 E C -0.520 176.248 176.600 0.280 0.000 0.999 116 E CA -0.209 56.318 56.400 0.213 0.000 0.934 116 E CB -0.031 29.764 29.700 0.157 0.000 0.940 116 E HN 0.098 nan 8.360 nan 0.000 0.473 117 F N 3.361 123.298 119.950 -0.022 0.000 2.983 117 F HA 0.199 4.726 4.527 0.000 0.000 0.307 117 F C 0.094 175.861 175.800 -0.055 0.000 1.218 117 F CA -0.162 57.815 58.000 -0.038 0.000 1.323 117 F CB 0.192 39.176 39.000 -0.027 0.000 0.989 117 F HN 0.309 nan 8.300 nan 0.000 0.509 118 T N -2.274 112.292 114.554 0.020 0.000 2.893 118 T HA 0.597 4.946 4.350 -0.000 0.000 0.291 118 T C -2.987 171.636 174.700 -0.127 0.000 1.028 118 T CA -2.881 59.198 62.100 -0.034 0.000 0.995 118 T CB 2.168 71.026 68.868 -0.016 0.000 1.051 118 T HN -0.242 nan 8.240 nan 0.000 0.470 119 P HA 0.157 nan 4.420 nan 0.000 0.264 119 P C -0.477 176.755 177.300 -0.113 0.000 1.193 119 P CA 0.209 63.192 63.100 -0.196 0.000 0.763 119 P CB -0.372 31.314 31.700 -0.023 0.000 0.810 120 Y N -0.088 120.058 120.300 -0.258 0.000 3.721 120 Y HA -0.251 4.299 4.550 -0.000 0.000 0.218 120 Y C 0.942 176.636 175.900 -0.344 0.000 1.188 120 Y CA 0.534 58.456 58.100 -0.297 0.000 1.607 120 Y CB -2.480 35.812 38.460 -0.279 0.000 1.496 120 Y HN 0.430 nan 8.280 nan 0.000 0.626 121 A N 1.047 123.670 122.820 -0.329 0.000 3.091 121 A HA 0.546 4.866 4.320 -0.000 0.000 0.264 121 A C 0.108 177.276 177.584 -0.693 0.000 1.673 121 A CA -0.052 51.553 52.037 -0.720 0.000 1.362 121 A CB -0.554 18.035 19.000 -0.684 0.000 1.137 121 A HN 0.541 nan 8.150 nan 0.000 0.617 122 N N -0.353 118.113 118.700 -0.390 0.000 2.284 122 N HA 0.708 5.448 4.740 -0.000 0.000 0.289 122 N C -0.953 174.639 175.510 0.137 0.000 1.179 122 N CA -0.509 52.547 53.050 0.010 0.000 0.774 122 N CB 2.233 40.748 38.487 0.047 0.000 1.548 122 N HN 0.608 nan 8.380 nan 0.000 0.473 123 C N -0.760 118.827 119.300 0.477 0.000 3.239 123 C HA 0.663 5.123 4.460 -0.000 0.000 0.329 123 C C -1.273 173.965 174.990 0.413 0.000 1.252 123 C CA -0.986 58.306 59.018 0.457 0.000 1.323 123 C CB 0.015 27.985 27.740 0.383 0.000 1.663 123 C HN 0.748 nan 8.230 nan 0.000 0.487 124 I N 2.296 123.039 120.570 0.289 0.000 2.378 124 I HA 0.446 4.616 4.170 -0.000 0.000 0.291 124 I C -0.528 175.574 176.117 -0.025 0.000 0.992 124 I CA -0.502 60.841 61.300 0.072 0.000 1.154 124 I CB 1.510 39.469 38.000 -0.067 0.000 1.315 124 I HN 0.565 nan 8.210 nan 0.000 0.448 125 L N 6.564 127.759 121.223 -0.046 0.000 2.272 125 L HA 0.431 4.771 4.340 -0.000 0.000 0.289 125 L C -0.156 176.668 176.870 -0.077 0.000 1.032 125 L CA -0.425 54.350 54.840 -0.109 0.000 0.810 125 L CB 1.388 43.402 42.059 -0.074 0.000 1.205 125 L HN 0.586 nan 8.230 nan 0.000 0.422 126 Q N 2.899 122.644 119.800 -0.093 0.000 2.314 126 Q HA 0.556 4.896 4.340 -0.000 0.000 0.259 126 Q C -0.391 175.592 176.000 -0.029 0.000 0.951 126 Q CA -0.688 55.077 55.803 -0.064 0.000 0.909 126 Q CB 1.815 30.507 28.738 -0.077 0.000 1.236 126 Q HN 0.758 nan 8.270 nan 0.000 0.444 127 A N 3.298 126.118 122.820 -0.000 0.000 2.511 127 A HA 0.478 4.798 4.320 -0.000 0.000 0.242 127 A C 0.471 178.122 177.584 0.112 0.000 1.069 127 A CA 0.553 52.614 52.037 0.039 0.000 0.763 127 A CB 0.298 19.322 19.000 0.041 0.000 1.001 127 A HN 0.907 nan 8.150 nan 0.000 0.498 128 G N -0.509 108.334 108.800 0.071 0.000 2.606 128 G HA2 0.532 4.492 3.960 -0.000 0.000 0.262 128 G HA3 0.532 4.492 3.960 -0.000 0.000 0.262 128 G C -0.488 174.331 174.900 -0.135 0.000 1.394 128 G CA 0.068 45.192 45.100 0.041 0.000 1.044 128 G HN 1.415 nan 8.290 nan 0.000 0.553 129 V N -0.672 119.013 119.914 -0.381 0.000 2.876 129 V HA 0.433 4.553 4.120 -0.000 0.000 0.312 129 V C 0.327 176.191 176.094 -0.384 0.000 1.085 129 V CA -0.778 61.212 62.300 -0.517 0.000 0.945 129 V CB 1.981 33.236 31.823 -0.946 0.000 1.017 129 V HN 0.602 nan 8.190 nan 0.000 0.428 130 L N 5.992 127.041 121.223 -0.289 0.000 2.612 130 L HA 0.322 4.662 4.340 -0.000 0.000 0.230 130 L C -0.021 176.886 176.870 0.062 0.000 1.140 130 L CA 0.491 55.299 54.840 -0.053 0.000 0.896 130 L CB -0.696 41.426 42.059 0.105 0.000 1.065 130 L HN 0.729 nan 8.230 nan 0.000 0.447 131 F N 0.000 119.907 119.950 -0.071 0.000 2.286 131 F HA 0.000 4.527 4.527 0.000 0.000 0.279 131 F CA 0.000 57.967 58.000 -0.055 0.000 1.383 131 F CB 0.000 38.976 39.000 -0.040 0.000 1.145 131 F HN 0.000 nan 8.300 nan 0.000 0.574