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_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 0.000 176.266 176.300 -0.057 0.000 1.140 1 M CA 0.000 55.276 55.300 -0.041 0.000 0.988 1 M CB 0.000 32.578 32.600 -0.038 0.000 1.302 2 K N 1.682 122.048 120.400 -0.056 0.000 2.349 2 K HA 0.230 4.550 4.320 -0.000 0.000 0.288 2 K C 0.368 176.902 176.600 -0.110 0.000 1.058 2 K CA 0.098 56.342 56.287 -0.073 0.000 0.953 2 K CB 0.888 33.362 32.500 -0.043 0.000 0.997 2 K HN 0.539 nan 8.250 nan 0.000 0.477 3 K N 2.143 122.413 120.400 -0.216 0.000 2.062 3 K HA -0.057 4.263 4.320 -0.000 0.000 0.205 3 K C 0.188 176.604 176.600 -0.306 0.000 1.051 3 K CA 1.193 57.269 56.287 -0.351 0.000 0.941 3 K CB 0.007 32.112 32.500 -0.659 0.000 0.719 3 K HN 0.661 nan 8.250 nan 0.000 0.440 4 H N -1.641 117.430 119.070 0.001 0.000 2.737 4 H HA 0.501 5.057 4.556 -0.000 0.000 0.358 4 H C 0.263 175.594 175.328 0.004 0.000 1.187 4 H CA -0.705 55.345 56.048 0.003 0.000 1.221 4 H CB 1.959 31.724 29.762 0.005 0.000 1.799 4 H HN 0.257 nan 8.280 nan 0.000 0.568 5 G N 0.039 108.933 108.800 0.156 0.000 2.660 5 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.247 5 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.247 5 G C -0.581 174.352 174.900 0.055 0.000 1.328 5 G CA -0.500 44.650 45.100 0.083 0.000 0.884 5 G HN 0.723 nan 8.290 nan 0.000 0.531 6 I N 0.207 120.802 120.570 0.042 0.000 2.752 6 I HA 0.211 4.381 4.170 -0.000 0.000 0.287 6 I C 1.869 177.998 176.117 0.020 0.000 1.188 6 I CA -0.322 60.996 61.300 0.031 0.000 1.427 6 I CB 0.818 38.838 38.000 0.033 0.000 1.365 6 I HN 0.732 nan 8.210 nan 0.000 0.585 7 L N 7.330 128.561 121.223 0.013 0.000 2.109 7 L HA 0.009 4.349 4.340 -0.000 0.000 0.207 7 L C 1.179 178.039 176.870 -0.017 0.000 1.086 7 L CA 1.221 56.060 54.840 -0.001 0.000 0.760 7 L CB -0.629 41.430 42.059 0.001 0.000 0.910 7 L HN 0.647 nan 8.230 nan 0.000 0.437 8 N N -0.234 118.460 118.700 -0.010 0.000 2.452 8 N HA -0.087 4.653 4.740 -0.000 0.000 0.266 8 N C 1.263 176.737 175.510 -0.060 0.000 1.209 8 N CA 0.717 53.748 53.050 -0.032 0.000 0.929 8 N CB 1.131 39.627 38.487 0.014 0.000 1.063 8 N HN 0.444 nan 8.380 nan 0.000 0.472 9 S N 4.096 119.705 115.700 -0.153 0.000 2.368 9 S HA -0.167 4.303 4.470 -0.000 0.000 0.225 9 S C 1.450 175.982 174.600 -0.114 0.000 1.030 9 S CA 0.853 58.956 58.200 -0.161 0.000 0.999 9 S CB -0.417 62.645 63.200 -0.231 0.000 0.844 9 S HN 0.677 nan 8.310 nan 0.000 0.459 10 H N 1.933 121.012 119.070 0.016 0.000 2.321 10 H HA 0.127 4.683 4.556 -0.000 0.000 0.300 10 H C 2.247 177.586 175.328 0.019 0.000 1.087 10 H CA 1.488 57.547 56.048 0.017 0.000 1.319 10 H CB -0.621 29.151 29.762 0.018 0.000 1.379 10 H HN 0.377 nan 8.280 nan 0.000 0.501 11 L N 0.174 121.477 121.223 0.133 0.000 2.109 11 L HA -0.059 4.281 4.340 -0.000 0.000 0.207 11 L C 2.861 179.766 176.870 0.058 0.000 1.086 11 L CA 0.752 55.644 54.840 0.086 0.000 0.760 11 L CB -0.509 41.592 42.059 0.071 0.000 0.910 11 L HN 0.200 nan 8.230 nan 0.000 0.437 12 A N 0.460 123.304 122.820 0.041 0.000 1.940 12 A HA -0.228 4.092 4.320 -0.000 0.000 0.219 12 A C 2.311 179.917 177.584 0.036 0.000 1.176 12 A CA 1.700 53.756 52.037 0.031 0.000 0.631 12 A CB -0.317 18.691 19.000 0.015 0.000 0.814 12 A HN 0.345 nan 8.150 nan 0.000 0.446 13 K N -0.511 119.915 120.400 0.043 0.000 2.097 13 K HA 0.012 4.332 4.320 -0.000 0.000 0.205 13 K C 1.748 178.374 176.600 0.044 0.000 1.050 13 K CA 1.397 57.711 56.287 0.044 0.000 0.938 13 K CB -0.296 32.237 32.500 0.057 0.000 0.718 13 K HN 0.541 nan 8.250 nan 0.000 0.442 14 I N 1.106 121.706 120.570 0.049 0.000 2.286 14 I HA -0.241 3.929 4.170 -0.000 0.000 0.245 14 I C 2.133 178.272 176.117 0.037 0.000 1.104 14 I CA 1.057 62.381 61.300 0.041 0.000 1.397 14 I CB -0.218 37.808 38.000 0.044 0.000 1.072 14 I HN 0.108 nan 8.210 nan 0.000 0.417 15 L N 0.653 121.900 121.223 0.040 0.000 2.093 15 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 15 L C 2.865 179.757 176.870 0.037 0.000 1.085 15 L CA 1.138 56.001 54.840 0.038 0.000 0.755 15 L CB -0.746 41.338 42.059 0.041 0.000 0.904 15 L HN 0.233 nan 8.230 nan 0.000 0.435 16 A N -0.409 122.433 122.820 0.037 0.000 1.978 16 A HA -0.217 4.103 4.320 -0.000 0.000 0.220 16 A C 1.748 179.353 177.584 0.035 0.000 1.170 16 A CA 1.878 53.936 52.037 0.035 0.000 0.636 16 A CB -0.336 18.683 19.000 0.032 0.000 0.810 16 A HN 0.350 nan 8.150 nan 0.000 0.448 17 D N -0.639 119.780 120.400 0.033 0.000 2.339 17 D HA 0.178 4.817 4.640 -0.000 0.000 0.217 17 D C 0.215 176.534 176.300 0.031 0.000 1.050 17 D CA -0.004 54.014 54.000 0.030 0.000 0.856 17 D CB -0.011 40.805 40.800 0.025 0.000 0.922 17 D HN 0.367 nan 8.370 nan 0.000 0.518 18 L N 0.908 122.151 121.223 0.033 0.000 2.455 18 L HA 0.280 4.620 4.340 -0.000 0.000 0.272 18 L C 1.189 178.085 176.870 0.043 0.000 1.174 18 L CA -0.046 54.814 54.840 0.033 0.000 0.869 18 L CB 0.854 42.932 42.059 0.032 0.000 1.130 18 L HN -0.090 nan 8.230 nan 0.000 0.474 19 G N 0.792 109.618 108.800 0.044 0.000 2.685 19 G HA2 0.244 4.204 3.960 -0.000 0.000 0.298 19 G HA3 0.244 4.204 3.960 -0.000 0.000 0.298 19 G C -1.100 173.853 174.900 0.088 0.000 1.277 19 G CA -0.594 44.543 45.100 0.062 0.000 0.986 19 G HN 0.710 nan 8.290 nan 0.000 0.487 20 H N -0.351 118.697 119.070 -0.037 0.000 3.125 20 H HA 0.114 4.670 4.556 -0.000 0.000 0.310 20 H C 1.498 176.796 175.328 -0.049 0.000 0.980 20 H CA 1.581 57.592 56.048 -0.061 0.000 1.422 20 H CB 0.428 30.135 29.762 -0.092 0.000 1.432 20 H HN 1.005 nan 8.280 nan 0.000 0.577 21 T N 0.599 115.135 114.554 -0.029 0.000 5.979 21 T HA -0.219 4.131 4.350 -0.000 0.000 0.273 21 T C -0.016 174.642 174.700 -0.071 0.000 2.195 21 T CA 0.866 62.880 62.100 -0.144 0.000 3.693 21 T CB -1.653 67.045 68.868 -0.282 0.000 0.944 21 T HN 0.656 nan 8.240 nan 0.000 1.117 22 D N 2.271 122.655 120.400 -0.026 0.000 2.382 22 D HA 0.541 5.181 4.640 -0.000 0.000 0.240 22 D C 0.461 176.744 176.300 -0.028 0.000 1.146 22 D CA 0.212 54.197 54.000 -0.024 0.000 0.897 22 D CB 0.867 41.665 40.800 -0.003 0.000 1.197 22 D HN 0.636 nan 8.370 nan 0.000 0.432 23 K N 0.988 121.365 120.400 -0.037 0.000 2.318 23 K HA 0.656 4.976 4.320 -0.000 0.000 0.249 23 K C -0.302 176.279 176.600 -0.031 0.000 0.942 23 K CA -0.792 55.469 56.287 -0.044 0.000 0.808 23 K CB 2.148 34.606 32.500 -0.070 0.000 1.189 23 K HN 0.418 nan 8.250 nan 0.000 0.428 24 I N -1.794 118.764 120.570 -0.020 0.000 2.785 24 I HA 0.639 4.809 4.170 -0.000 0.000 0.302 24 I C -0.920 175.204 176.117 0.012 0.000 1.069 24 I CA -1.264 60.035 61.300 -0.001 0.000 1.045 24 I CB 1.996 40.007 38.000 0.018 0.000 1.236 24 I HN 0.176 nan 8.210 nan 0.000 0.429 25 V N 5.305 125.238 119.914 0.032 0.000 2.555 25 V HA 0.513 4.632 4.120 -0.000 0.000 0.302 25 V C -0.065 176.106 176.094 0.127 0.000 1.038 25 V CA -0.501 61.849 62.300 0.082 0.000 0.887 25 V CB 1.966 33.824 31.823 0.059 0.000 0.991 25 V HN 0.550 nan 8.190 nan 0.000 0.434 26 I N 3.619 124.309 120.570 0.199 0.000 2.362 26 I HA 0.757 4.927 4.170 -0.000 0.000 0.289 26 I C 0.244 176.554 176.117 0.321 0.000 0.994 26 I CA -0.288 61.143 61.300 0.217 0.000 1.158 26 I CB 1.670 39.779 38.000 0.181 0.000 1.315 26 I HN 0.743 nan 8.210 nan 0.000 0.451 27 A N 4.618 127.592 122.820 0.257 0.000 2.423 27 A HA 0.712 5.032 4.320 -0.000 0.000 0.304 27 A C -1.009 176.692 177.584 0.196 0.000 1.104 27 A CA -0.724 51.454 52.037 0.233 0.000 0.757 27 A CB 1.313 20.415 19.000 0.170 0.000 1.313 27 A HN 0.736 nan 8.150 nan 0.000 0.423 28 D N 0.080 120.545 120.400 0.108 0.000 2.451 28 D HA 0.469 5.109 4.640 -0.000 0.000 0.259 28 D C 1.026 177.334 176.300 0.012 0.000 1.201 28 D CA 0.111 54.140 54.000 0.048 0.000 1.028 28 D CB 0.638 41.396 40.800 -0.071 0.000 1.095 28 D HN 0.511 nan 8.370 nan 0.000 0.539 29 A N -0.657 122.143 122.820 -0.035 0.000 2.178 29 A HA 0.139 4.458 4.320 -0.000 0.000 0.218 29 A C 1.842 179.344 177.584 -0.138 0.000 1.157 29 A CA 1.413 53.411 52.037 -0.065 0.000 0.689 29 A CB -1.085 17.867 19.000 -0.080 0.000 0.787 29 A HN 0.665 nan 8.150 nan 0.000 0.465 30 G N -1.453 107.243 108.800 -0.174 0.000 2.939 30 G HA2 0.352 4.312 3.960 -0.000 0.000 0.216 30 G HA3 0.352 4.312 3.960 -0.000 0.000 0.216 30 G C 0.355 175.214 174.900 -0.068 0.000 1.125 30 G CA -0.159 44.848 45.100 -0.154 0.000 0.766 30 G HN 0.373 nan 8.290 nan 0.000 0.541 31 L N 3.378 124.590 121.223 -0.018 0.000 2.513 31 L HA 0.296 4.636 4.340 -0.000 0.000 0.272 31 L C -1.557 175.339 176.870 0.043 0.000 1.187 31 L CA -1.603 53.271 54.840 0.056 0.000 0.895 31 L CB 0.204 42.336 42.059 0.122 0.000 1.147 31 L HN -0.031 nan 8.230 nan 0.000 0.483 32 P HA 0.151 nan 4.420 nan 0.000 0.277 32 P C -1.267 176.047 177.300 0.023 0.000 1.240 32 P CA -0.354 62.760 63.100 0.023 0.000 0.798 32 P CB 1.242 32.952 31.700 0.017 0.000 0.979 33 V N 3.960 123.881 119.914 0.011 0.000 2.370 33 V HA 0.263 4.383 4.120 -0.000 0.000 0.283 33 V C -1.948 174.142 176.094 -0.007 0.000 1.023 33 V CA -1.652 60.650 62.300 0.005 0.000 0.857 33 V CB 0.751 32.578 31.823 0.005 0.000 0.985 33 V HN 0.574 nan 8.190 nan 0.000 0.443 34 P HA 0.111 nan 4.420 nan 0.000 0.267 34 P C -0.352 176.937 177.300 -0.018 0.000 1.200 34 P CA -0.205 62.882 63.100 -0.022 0.000 0.772 34 P CB 0.363 32.041 31.700 -0.035 0.000 0.855 35 D N 1.241 121.631 120.400 -0.016 0.000 2.443 35 D HA 0.208 4.848 4.640 -0.000 0.000 0.239 35 D C 1.517 177.808 176.300 -0.016 0.000 1.136 35 D CA 1.571 55.562 54.000 -0.014 0.000 0.879 35 D CB 0.598 41.391 40.800 -0.012 0.000 1.195 35 D HN 0.687 nan 8.370 nan 0.000 0.443 36 G N 1.063 109.855 108.800 -0.015 0.000 2.217 36 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.246 36 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.246 36 G C 0.289 175.179 174.900 -0.016 0.000 0.990 36 G CA 0.062 45.154 45.100 -0.015 0.000 0.627 36 G HN 0.504 nan 8.290 nan 0.000 0.522 37 V N 2.178 122.082 119.914 -0.018 0.000 2.439 37 V HA 0.625 4.745 4.120 -0.000 0.000 0.282 37 V C 0.806 176.892 176.094 -0.014 0.000 1.039 37 V CA -0.601 61.688 62.300 -0.018 0.000 0.913 37 V CB 1.556 33.365 31.823 -0.023 0.000 0.983 37 V HN 0.535 nan 8.190 nan 0.000 0.460 38 L N 5.535 126.750 121.223 -0.013 0.000 2.499 38 L HA 0.235 4.574 4.340 -0.000 0.000 0.273 38 L C 0.228 177.090 176.870 -0.013 0.000 1.195 38 L CA 0.768 55.599 54.840 -0.015 0.000 0.882 38 L CB 0.144 42.196 42.059 -0.012 0.000 1.133 38 L HN 0.704 nan 8.230 nan 0.000 0.483 39 K N 6.637 127.025 120.400 -0.021 0.000 2.307 39 K HA 0.456 4.776 4.320 -0.000 0.000 0.263 39 K C -1.338 175.241 176.600 -0.036 0.000 0.973 39 K CA -0.530 55.748 56.287 -0.015 0.000 0.846 39 K CB 0.762 33.257 32.500 -0.009 0.000 1.100 39 K HN 0.710 nan 8.250 nan 0.000 0.438 40 I N 3.771 124.330 120.570 -0.019 0.000 2.359 40 I HA 0.112 4.282 4.170 -0.000 0.000 0.284 40 I C -0.510 175.612 176.117 0.008 0.000 1.018 40 I CA -0.746 60.533 61.300 -0.035 0.000 1.173 40 I CB 1.415 39.418 38.000 0.005 0.000 1.326 40 I HN 0.537 nan 8.210 nan 0.000 0.462 41 D N 7.235 127.635 120.400 0.000 0.000 2.359 41 D HA 0.285 4.925 4.640 -0.000 0.000 0.230 41 D C 0.472 176.803 176.300 0.051 0.000 1.118 41 D CA -0.111 53.908 54.000 0.031 0.000 0.844 41 D CB 1.479 42.293 40.800 0.023 0.000 1.059 41 D HN 0.457 nan 8.370 nan 0.000 0.493 42 L N 2.303 123.564 121.223 0.065 0.000 2.640 42 L HA 0.084 4.424 4.340 -0.000 0.000 0.230 42 L C 1.181 178.088 176.870 0.063 0.000 1.123 42 L CA -0.211 54.670 54.840 0.070 0.000 0.900 42 L CB -0.035 42.066 42.059 0.071 0.000 1.146 42 L HN 0.280 nan 8.230 nan 0.000 0.484 43 S N -0.171 115.570 115.700 0.068 0.000 2.568 43 S HA 0.118 4.588 4.470 -0.000 0.000 0.282 43 S C 0.690 175.321 174.600 0.052 0.000 1.338 43 S CA -0.251 57.991 58.200 0.070 0.000 1.045 43 S CB 1.588 64.846 63.200 0.096 0.000 0.873 43 S HN 0.247 nan 8.310 nan 0.000 0.516 44 L N 1.157 122.403 121.223 0.038 0.000 2.638 44 L HA 0.413 4.753 4.340 -0.000 0.000 0.195 44 L C 0.466 177.339 176.870 0.005 0.000 1.065 44 L CA 0.254 55.107 54.840 0.021 0.000 0.859 44 L CB 0.136 42.202 42.059 0.012 0.000 1.269 44 L HN 0.998 nan 8.230 nan 0.000 0.484 45 K N -0.849 119.543 120.400 -0.014 0.000 2.578 45 K HA 0.446 4.766 4.320 -0.000 0.000 0.287 45 K C -2.879 173.647 176.600 -0.123 0.000 1.010 45 K CA -1.824 54.424 56.287 -0.065 0.000 0.889 45 K CB 0.916 33.372 32.500 -0.074 0.000 1.514 45 K HN -0.333 nan 8.250 nan 0.000 0.424 46 P HA -0.014 nan 4.420 nan 0.000 0.260 46 P C 0.511 177.662 177.300 -0.248 0.000 1.172 46 P CA 1.932 64.695 63.100 -0.561 0.000 0.760 46 P CB 0.331 31.409 31.700 -1.036 0.000 0.773 47 G N 1.915 110.660 108.800 -0.092 0.000 2.179 47 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.260 47 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.260 47 G C -0.340 174.557 174.900 -0.003 0.000 0.977 47 G CA -0.016 45.072 45.100 -0.020 0.000 0.641 47 G HN 0.591 nan 8.290 nan 0.000 0.533 48 L N 2.152 123.373 121.223 -0.003 0.000 2.446 48 L HA 0.681 5.021 4.340 -0.000 0.000 0.268 48 L C -2.333 174.554 176.870 0.028 0.000 0.975 48 L CA -2.320 52.524 54.840 0.007 0.000 0.848 48 L CB 2.025 44.077 42.059 -0.012 0.000 1.225 48 L HN -0.043 nan 8.230 nan 0.000 0.410 49 P HA 0.369 nan 4.420 nan 0.000 0.279 49 P C -0.965 176.365 177.300 0.050 0.000 1.252 49 P CA -0.510 62.609 63.100 0.032 0.000 0.811 49 P CB 1.422 33.140 31.700 0.030 0.000 1.035 50 A N 1.751 124.590 122.820 0.031 0.000 2.304 50 A HA 0.199 4.519 4.320 -0.000 0.000 0.271 50 A C 1.000 178.631 177.584 0.078 0.000 1.091 50 A CA -0.455 51.614 52.037 0.054 0.000 0.812 50 A CB -0.544 18.458 19.000 0.004 0.000 1.056 50 A HN 0.613 nan 8.150 nan 0.000 0.489 51 F N 0.313 120.248 119.950 -0.025 0.000 2.095 51 F HA -0.238 4.289 4.527 -0.000 0.000 0.298 51 F C 2.340 178.107 175.800 -0.054 0.000 1.104 51 F CA 2.645 60.643 58.000 -0.004 0.000 1.232 51 F CB -0.306 38.699 39.000 0.009 0.000 0.987 51 F HN 0.759 nan 8.300 nan 0.000 0.475 52 Q N -0.055 119.622 119.800 -0.205 0.000 2.061 52 Q HA -0.233 4.107 4.340 -0.000 0.000 0.204 52 Q C 1.936 177.732 176.000 -0.340 0.000 0.984 52 Q CA 1.830 57.230 55.803 -0.672 0.000 0.846 52 Q CB -0.391 27.738 28.738 -1.015 0.000 0.902 52 Q HN 0.469 nan 8.270 nan 0.000 0.421 53 D N -0.268 120.020 120.400 -0.188 0.000 2.117 53 D HA -0.109 4.530 4.640 -0.000 0.000 0.197 53 D C 1.882 178.151 176.300 -0.053 0.000 0.987 53 D CA 1.482 55.433 54.000 -0.082 0.000 0.829 53 D CB -0.247 40.524 40.800 -0.048 0.000 0.961 53 D HN 0.219 nan 8.370 nan 0.000 0.460 54 T N 0.964 115.472 114.554 -0.077 0.000 2.737 54 T HA -0.082 4.268 4.350 -0.000 0.000 0.265 54 T C 2.094 176.757 174.700 -0.061 0.000 1.038 54 T CA 1.475 63.543 62.100 -0.053 0.000 1.144 54 T CB -0.295 68.548 68.868 -0.041 0.000 0.866 54 T HN 0.185 nan 8.240 nan 0.000 0.434 55 A N 1.512 124.240 122.820 -0.154 0.000 1.940 55 A HA 0.111 4.431 4.320 -0.000 0.000 0.219 55 A C 2.631 180.248 177.584 0.054 0.000 1.176 55 A CA 1.893 53.897 52.037 -0.054 0.000 0.631 55 A CB -1.092 17.832 19.000 -0.126 0.000 0.814 55 A HN 0.512 nan 8.150 nan 0.000 0.446 56 A N -0.639 122.225 122.820 0.072 0.000 1.902 56 A HA 0.014 4.333 4.320 -0.000 0.000 0.217 56 A C 2.235 179.831 177.584 0.019 0.000 1.181 56 A CA 1.770 53.839 52.037 0.053 0.000 0.623 56 A CB -0.883 18.186 19.000 0.115 0.000 0.818 56 A HN 0.383 nan 8.150 nan 0.000 0.443 57 V N 0.202 120.130 119.914 0.024 0.000 2.307 57 V HA -0.202 3.918 4.120 -0.000 0.000 0.245 57 V C 2.531 178.648 176.094 0.038 0.000 1.045 57 V CA 1.536 63.851 62.300 0.024 0.000 1.024 57 V CB -0.662 31.174 31.823 0.022 0.000 0.651 57 V HN 0.485 nan 8.190 nan 0.000 0.449 58 L N 0.219 121.474 121.223 0.053 0.000 2.046 58 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 58 L C 2.743 179.675 176.870 0.104 0.000 1.077 58 L CA 2.452 57.338 54.840 0.077 0.000 0.747 58 L CB -1.720 40.393 42.059 0.090 0.000 0.896 58 L HN 0.407 nan 8.230 nan 0.000 0.432 59 A N -0.975 121.919 122.820 0.124 0.000 1.978 59 A HA -0.216 4.104 4.320 -0.000 0.000 0.220 59 A C 2.256 179.876 177.584 0.060 0.000 1.170 59 A CA 1.547 53.666 52.037 0.135 0.000 0.636 59 A CB -0.372 18.583 19.000 -0.075 0.000 0.810 59 A HN 0.384 nan 8.150 nan 0.000 0.448 60 E N -0.536 119.681 120.200 0.028 0.000 2.371 60 E HA -0.063 4.287 4.350 -0.000 0.000 0.194 60 E C 0.950 177.567 176.600 0.027 0.000 1.012 60 E CA 0.542 56.951 56.400 0.016 0.000 0.860 60 E CB 0.100 29.803 29.700 0.005 0.000 0.811 60 E HN 0.596 nan 8.360 nan 0.000 0.502 61 E N -0.539 119.686 120.200 0.040 0.000 2.489 61 E HA 0.138 4.488 4.350 -0.000 0.000 0.204 61 E C 0.634 177.261 176.600 0.045 0.000 1.006 61 E CA -0.044 56.380 56.400 0.040 0.000 0.936 61 E CB 0.880 30.604 29.700 0.041 0.000 1.002 61 E HN 0.174 nan 8.360 nan 0.000 0.488 62 M N 0.455 120.089 119.600 0.056 0.000 2.395 62 M HA 0.542 5.022 4.480 -0.000 0.000 0.307 62 M C -1.458 174.877 176.300 0.059 0.000 1.091 62 M CA -0.702 54.630 55.300 0.055 0.000 0.919 62 M CB 2.110 34.746 32.600 0.059 0.000 1.662 62 M HN -0.120 nan 8.290 nan 0.000 0.440 63 A N 4.721 127.565 122.820 0.039 0.000 2.376 63 A HA 0.545 4.865 4.320 -0.000 0.000 0.298 63 A C -0.797 176.804 177.584 0.029 0.000 1.271 63 A CA -0.462 51.593 52.037 0.030 0.000 0.926 63 A CB -0.353 18.648 19.000 0.001 0.000 1.141 63 A HN 0.622 nan 8.150 nan 0.000 0.539 64 V N 3.684 123.628 119.914 0.049 0.000 2.407 64 V HA 0.229 4.349 4.120 -0.000 0.000 0.278 64 V C 1.093 177.187 176.094 -0.001 0.000 1.037 64 V CA 0.188 62.493 62.300 0.009 0.000 0.900 64 V CB 1.138 32.954 31.823 -0.012 0.000 0.983 64 V HN 1.093 nan 8.190 nan 0.000 0.459 65 E N 3.659 123.849 120.200 -0.017 0.000 2.413 65 E HA 0.226 4.576 4.350 -0.000 0.000 0.203 65 E C 0.507 177.086 176.600 -0.035 0.000 0.957 65 E CA -0.172 56.225 56.400 -0.005 0.000 0.950 65 E CB 0.945 30.666 29.700 0.036 0.000 0.957 65 E HN 0.553 nan 8.360 nan 0.000 0.497 66 K N 0.649 120.999 120.400 -0.084 0.000 2.546 66 K HA 0.415 4.735 4.320 -0.000 0.000 0.264 66 K C -1.950 174.531 176.600 -0.199 0.000 0.937 66 K CA -0.762 55.457 56.287 -0.114 0.000 0.833 66 K CB 2.690 35.144 32.500 -0.076 0.000 1.378 66 K HN -0.014 nan 8.250 nan 0.000 0.432 67 V N 4.596 124.373 119.914 -0.229 0.000 2.604 67 V HA 0.559 4.679 4.120 -0.000 0.000 0.305 67 V C -0.489 175.498 176.094 -0.179 0.000 1.043 67 V CA -0.785 61.345 62.300 -0.283 0.000 0.888 67 V CB 1.678 33.232 31.823 -0.448 0.000 0.995 67 V HN 0.644 nan 8.190 nan 0.000 0.429 68 I N 3.379 123.898 120.570 -0.086 0.000 2.465 68 I HA 0.863 5.032 4.170 -0.000 0.000 0.291 68 I C 0.022 176.223 176.117 0.140 0.000 1.014 68 I CA -0.489 60.806 61.300 -0.008 0.000 1.093 68 I CB 1.990 40.021 38.000 0.052 0.000 1.267 68 I HN 0.754 nan 8.210 nan 0.000 0.431 69 A N 4.119 126.925 122.820 -0.025 0.000 2.566 69 A HA 0.916 5.236 4.320 -0.000 0.000 0.292 69 A C -0.844 176.690 177.584 -0.083 0.000 1.112 69 A CA -0.698 51.281 52.037 -0.097 0.000 0.707 69 A CB 1.572 20.495 19.000 -0.128 0.000 1.302 69 A HN 0.767 nan 8.150 nan 0.000 0.409 70 A N 0.118 122.788 122.820 -0.251 0.000 2.401 70 A HA 0.568 4.888 4.320 -0.000 0.000 0.259 70 A C 1.339 178.965 177.584 0.070 0.000 1.103 70 A CA 0.326 52.327 52.037 -0.059 0.000 0.789 70 A CB 0.076 19.038 19.000 -0.062 0.000 1.035 70 A HN 2.191 nan 8.150 nan 0.000 0.491 71 A N 1.826 124.701 122.820 0.091 0.000 1.940 71 A HA -0.124 4.196 4.320 -0.000 0.000 0.219 71 A C 1.627 179.120 177.584 -0.151 0.000 1.176 71 A CA 2.068 54.123 52.037 0.031 0.000 0.631 71 A CB -0.564 18.434 19.000 -0.004 0.000 0.814 71 A HN 0.872 nan 8.150 nan 0.000 0.446 72 E N -0.255 119.757 120.200 -0.314 0.000 2.273 72 E HA -0.167 4.183 4.350 -0.000 0.000 0.198 72 E C 1.635 177.946 176.600 -0.483 0.000 1.002 72 E CA 0.859 56.904 56.400 -0.591 0.000 0.828 72 E CB -0.455 28.424 29.700 -1.369 0.000 0.747 72 E HN 0.749 nan 8.360 nan 0.000 0.491 73 I N 0.625 121.029 120.570 -0.276 0.000 2.361 73 I HA -0.340 3.830 4.170 -0.000 0.000 0.251 73 I C 1.558 177.635 176.117 -0.066 0.000 1.133 73 I CA 1.300 62.543 61.300 -0.095 0.000 1.413 73 I CB 0.071 38.070 38.000 -0.001 0.000 1.073 73 I HN 0.067 nan 8.210 nan 0.000 0.424 74 K N 0.639 120.979 120.400 -0.100 0.000 2.097 74 K HA -0.151 4.169 4.320 -0.000 0.000 0.206 74 K C 1.975 178.521 176.600 -0.089 0.000 1.049 74 K CA 1.570 57.792 56.287 -0.107 0.000 0.933 74 K CB -0.163 32.214 32.500 -0.206 0.000 0.717 74 K HN 0.431 nan 8.250 nan 0.000 0.442 75 A N 0.189 122.943 122.820 -0.110 0.000 1.956 75 A HA 0.041 4.361 4.320 -0.000 0.000 0.212 75 A C 1.930 179.480 177.584 -0.056 0.000 1.188 75 A CA 0.766 52.753 52.037 -0.084 0.000 0.675 75 A CB 0.120 19.061 19.000 -0.098 0.000 0.845 75 A HN 0.103 nan 8.150 nan 0.000 0.455 76 S N -0.075 115.590 115.700 -0.060 0.000 2.503 76 S HA 0.079 4.549 4.470 -0.000 0.000 0.217 76 S C 0.729 175.341 174.600 0.020 0.000 0.999 76 S CA 0.212 58.413 58.200 0.002 0.000 0.914 76 S CB 0.035 63.281 63.200 0.077 0.000 0.782 76 S HN 0.527 nan 8.310 nan 0.000 0.520 77 N N 1.158 119.861 118.700 0.004 0.000 2.711 77 N HA 0.185 4.924 4.740 -0.000 0.000 0.263 77 N C 0.447 175.964 175.510 0.012 0.000 1.667 77 N CA -0.006 53.047 53.050 0.005 0.000 0.785 77 N CB 0.469 38.949 38.487 -0.012 0.000 1.231 77 N HN 0.232 nan 8.380 nan 0.000 0.503 78 Q N 0.115 119.922 119.800 0.012 0.000 2.077 78 Q HA -0.214 4.126 4.340 -0.000 0.000 0.206 78 Q C 1.262 177.295 176.000 0.055 0.000 0.989 78 Q CA 1.524 57.341 55.803 0.023 0.000 0.853 78 Q CB 0.170 28.916 28.738 0.013 0.000 0.907 78 Q HN 0.585 nan 8.270 nan 0.000 0.418 79 E N 0.831 121.063 120.200 0.054 0.000 2.038 79 E HA -0.218 4.132 4.350 -0.000 0.000 0.195 79 E C 1.767 178.449 176.600 0.137 0.000 1.000 79 E CA 1.177 57.624 56.400 0.079 0.000 0.803 79 E CB 0.083 29.815 29.700 0.053 0.000 0.750 79 E HN 0.334 nan 8.360 nan 0.000 0.448 80 N N 0.142 118.915 118.700 0.121 0.000 2.270 80 N HA -0.109 4.631 4.740 -0.000 0.000 0.181 80 N C 1.696 177.379 175.510 0.288 0.000 1.016 80 N CA 1.044 54.221 53.050 0.211 0.000 0.870 80 N CB -0.241 38.280 38.487 0.056 0.000 0.979 80 N HN 0.213 nan 8.380 nan 0.000 0.431 81 A N 1.743 124.668 122.820 0.174 0.000 1.902 81 A HA -0.147 4.173 4.320 -0.000 0.000 0.217 81 A C 2.205 179.912 177.584 0.205 0.000 1.181 81 A CA 1.324 53.473 52.037 0.187 0.000 0.623 81 A CB -0.337 18.724 19.000 0.102 0.000 0.818 81 A HN 0.212 nan 8.150 nan 0.000 0.443 82 K N -1.651 118.853 120.400 0.174 0.000 2.057 82 K HA -0.108 4.212 4.320 -0.000 0.000 0.206 82 K C 1.796 178.503 176.600 0.179 0.000 1.050 82 K CA 1.494 57.870 56.287 0.148 0.000 0.935 82 K CB -0.353 32.218 32.500 0.120 0.000 0.715 82 K HN 0.504 nan 8.250 nan 0.000 0.439 83 F N 1.761 121.776 119.950 0.109 0.000 2.095 83 F HA -0.251 4.276 4.527 -0.000 0.000 0.298 83 F C 1.928 177.802 175.800 0.124 0.000 1.104 83 F CA 1.161 59.225 58.000 0.106 0.000 1.232 83 F CB -0.322 38.761 39.000 0.138 0.000 0.987 83 F HN -0.094 nan 8.300 nan 0.000 0.475 84 L N 0.783 122.142 121.223 0.226 0.000 2.042 84 L HA -0.196 4.144 4.340 -0.000 0.000 0.210 84 L C 2.387 179.326 176.870 0.115 0.000 1.076 84 L CA 1.806 56.773 54.840 0.212 0.000 0.749 84 L CB -0.938 41.362 42.059 0.401 0.000 0.893 84 L HN 0.164 nan 8.230 nan 0.000 0.432 85 E N -0.568 119.701 120.200 0.115 0.000 2.106 85 E HA -0.190 4.160 4.350 -0.000 0.000 0.192 85 E C 1.931 178.531 176.600 0.000 0.000 0.984 85 E CA 1.398 57.857 56.400 0.098 0.000 0.806 85 E CB -0.319 29.447 29.700 0.109 0.000 0.750 85 E HN 0.701 nan 8.360 nan 0.000 0.458 86 N N 0.529 119.174 118.700 -0.091 0.000 2.135 86 N HA -0.123 4.617 4.740 -0.000 0.000 0.186 86 N C 1.974 177.320 175.510 -0.274 0.000 1.027 86 N CA 0.401 53.360 53.050 -0.152 0.000 0.849 86 N CB -0.083 38.315 38.487 -0.149 0.000 1.002 86 N HN -0.025 nan 8.380 nan 0.000 0.425 87 L N 0.452 121.356 121.223 -0.531 0.000 2.042 87 L HA -0.051 4.289 4.340 -0.000 0.000 0.210 87 L C 0.295 176.750 176.870 -0.691 0.000 1.076 87 L CA 1.729 56.119 54.840 -0.751 0.000 0.749 87 L CB -0.323 41.005 42.059 -1.218 0.000 0.893 87 L HN 0.088 nan 8.230 nan 0.000 0.432 88 F N -0.675 119.187 119.950 -0.147 0.000 2.942 88 F HA 0.202 4.729 4.527 -0.000 0.000 0.324 88 F C 1.847 177.618 175.800 -0.049 0.000 1.265 88 F CA 0.120 58.073 58.000 -0.078 0.000 1.255 88 F CB -0.329 38.638 39.000 -0.056 0.000 1.048 88 F HN 0.065 nan 8.300 nan 0.000 0.512 89 S N -1.134 114.592 115.700 0.044 0.000 2.382 89 S HA -0.191 4.279 4.470 -0.000 0.000 0.228 89 S C 1.679 176.310 174.600 0.052 0.000 1.027 89 S CA 1.203 59.426 58.200 0.039 0.000 0.991 89 S CB -0.209 62.989 63.200 -0.003 0.000 0.823 89 S HN 0.551 nan 8.310 nan 0.000 0.469 90 E N 1.146 121.378 120.200 0.054 0.000 2.047 90 E HA -0.057 4.293 4.350 -0.000 0.000 0.191 90 E C 0.593 177.228 176.600 0.059 0.000 0.987 90 E CA 0.758 57.186 56.400 0.048 0.000 0.799 90 E CB -0.110 29.615 29.700 0.042 0.000 0.752 90 E HN 0.559 nan 8.360 nan 0.000 0.449 91 Q N 0.945 120.800 119.800 0.092 0.000 2.471 91 Q HA 0.078 4.418 4.340 -0.000 0.000 0.223 91 Q C -0.170 175.852 176.000 0.036 0.000 1.045 91 Q CA 0.216 56.055 55.803 0.059 0.000 0.956 91 Q CB 0.361 29.130 28.738 0.052 0.000 1.249 91 Q HN 0.094 nan 8.270 nan 0.000 0.549 92 E N 0.991 121.193 120.200 0.002 0.000 2.289 92 E HA 0.271 4.621 4.350 -0.000 0.000 0.278 92 E C -1.011 175.566 176.600 -0.039 0.000 1.032 92 E CA -0.174 56.224 56.400 -0.005 0.000 0.854 92 E CB 0.457 30.151 29.700 -0.010 0.000 1.046 92 E HN 0.468 nan 8.360 nan 0.000 0.409 93 I N 4.166 124.720 120.570 -0.027 0.000 2.378 93 I HA 0.248 4.418 4.170 -0.000 0.000 0.291 93 I C -0.154 175.878 176.117 -0.141 0.000 0.992 93 I CA -0.602 60.629 61.300 -0.115 0.000 1.154 93 I CB 1.660 39.615 38.000 -0.076 0.000 1.315 93 I HN 0.608 nan 8.210 nan 0.000 0.448 94 E N 6.352 126.413 120.200 -0.232 0.000 2.176 94 E HA 0.401 4.751 4.350 -0.000 0.000 0.267 94 E C -1.824 174.623 176.600 -0.256 0.000 0.893 94 E CA -0.623 55.696 56.400 -0.136 0.000 0.761 94 E CB 1.396 31.065 29.700 -0.052 0.000 1.133 94 E HN 0.407 nan 8.360 nan 0.000 0.409 95 Y N 3.867 124.190 120.300 0.039 0.000 2.331 95 Y HA 0.419 4.968 4.550 -0.000 0.000 0.338 95 Y C -0.062 175.864 175.900 0.042 0.000 0.992 95 Y CA -0.544 57.578 58.100 0.037 0.000 1.121 95 Y CB 1.139 39.604 38.460 0.008 0.000 1.184 95 Y HN 0.365 nan 8.280 nan 0.000 0.469 96 L N 1.863 123.197 121.223 0.186 0.000 2.279 96 L HA 0.597 4.937 4.340 -0.000 0.000 0.262 96 L C 0.096 177.051 176.870 0.142 0.000 1.019 96 L CA -1.332 53.596 54.840 0.147 0.000 0.823 96 L CB 2.097 44.244 42.059 0.147 0.000 1.358 96 L HN 0.651 nan 8.230 nan 0.000 0.432 97 S N -1.897 113.869 115.700 0.110 0.000 2.576 97 S HA -0.042 4.428 4.470 -0.000 0.000 0.272 97 S C 0.887 175.591 174.600 0.173 0.000 1.352 97 S CA -0.018 58.243 58.200 0.101 0.000 1.021 97 S CB 0.610 63.855 63.200 0.076 0.000 0.887 97 S HN 0.742 nan 8.310 nan 0.000 0.542 98 H N 1.081 120.198 119.070 0.078 0.000 2.387 98 H HA -0.043 4.513 4.556 -0.000 0.000 0.299 98 H C 1.795 177.251 175.328 0.213 0.000 1.090 98 H CA 2.294 58.442 56.048 0.166 0.000 1.332 98 H CB -0.076 29.830 29.762 0.240 0.000 1.386 98 H HN 0.706 nan 8.280 nan 0.000 0.516 99 E N 0.492 120.747 120.200 0.091 0.000 2.077 99 E HA -0.191 4.158 4.350 -0.000 0.000 0.193 99 E C 2.196 178.799 176.600 0.005 0.000 0.989 99 E CA 1.229 57.636 56.400 0.011 0.000 0.800 99 E CB -0.247 29.481 29.700 0.048 0.000 0.746 99 E HN 0.716 nan 8.360 nan 0.000 0.452 100 E N -0.274 119.957 120.200 0.052 0.000 2.150 100 E HA -0.151 4.198 4.350 -0.000 0.000 0.193 100 E C 1.930 178.558 176.600 0.047 0.000 0.985 100 E CA 0.396 56.821 56.400 0.042 0.000 0.814 100 E CB -0.155 29.579 29.700 0.057 0.000 0.752 100 E HN 0.147 nan 8.360 nan 0.000 0.466 101 F N 1.755 121.672 119.950 -0.056 0.000 2.102 101 F HA -0.166 4.360 4.527 -0.000 0.000 0.298 101 F C 1.966 177.709 175.800 -0.096 0.000 1.105 101 F CA 1.631 59.599 58.000 -0.053 0.000 1.239 101 F CB 0.003 39.001 39.000 -0.005 0.000 0.991 101 F HN -0.142 nan 8.300 nan 0.000 0.474 102 K N 0.273 120.642 120.400 -0.051 0.000 2.103 102 K HA -0.171 4.149 4.320 -0.000 0.000 0.207 102 K C 2.113 178.620 176.600 -0.155 0.000 1.048 102 K CA 1.736 57.940 56.287 -0.138 0.000 0.930 102 K CB -0.460 31.956 32.500 -0.141 0.000 0.716 102 K HN 0.373 nan 8.250 nan 0.000 0.444 103 L N 0.806 121.959 121.223 -0.116 0.000 2.131 103 L HA -0.180 4.160 4.340 -0.000 0.000 0.210 103 L C 2.347 179.137 176.870 -0.133 0.000 1.092 103 L CA 0.889 55.671 54.840 -0.097 0.000 0.759 103 L CB -0.351 41.671 42.059 -0.063 0.000 0.903 103 L HN 0.213 nan 8.230 nan 0.000 0.435 104 L N -0.133 120.976 121.223 -0.191 0.000 2.141 104 L HA -0.177 4.163 4.340 -0.000 0.000 0.209 104 L C 2.708 179.426 176.870 -0.254 0.000 1.094 104 L CA 1.665 56.371 54.840 -0.223 0.000 0.763 104 L CB -0.481 41.411 42.059 -0.278 0.000 0.908 104 L HN 0.463 nan 8.230 nan 0.000 0.437 105 T N -3.860 110.507 114.554 -0.313 0.000 3.025 105 T HA -0.145 4.205 4.350 -0.000 0.000 0.270 105 T C 1.742 176.358 174.700 -0.139 0.000 1.126 105 T CA 0.490 62.443 62.100 -0.245 0.000 1.105 105 T CB -0.194 68.538 68.868 -0.226 0.000 0.884 105 T HN 0.187 nan 8.240 nan 0.000 0.522 106 K N 1.425 121.753 120.400 -0.119 0.000 2.147 106 K HA -0.065 4.255 4.320 -0.000 0.000 0.205 106 K C 1.187 177.744 176.600 -0.071 0.000 1.049 106 K CA 1.240 57.479 56.287 -0.080 0.000 0.936 106 K CB -0.204 32.255 32.500 -0.069 0.000 0.722 106 K HN 0.522 nan 8.250 nan 0.000 0.446 107 D N 0.440 120.790 120.400 -0.084 0.000 2.339 107 D HA 0.059 4.699 4.640 -0.000 0.000 0.217 107 D C 0.437 176.697 176.300 -0.067 0.000 1.050 107 D CA 0.069 54.027 54.000 -0.070 0.000 0.856 107 D CB 0.122 40.877 40.800 -0.075 0.000 0.922 107 D HN 0.038 nan 8.370 nan 0.000 0.518 108 A N 1.109 123.884 122.820 -0.075 0.000 2.407 108 A HA 0.104 4.424 4.320 -0.000 0.000 0.248 108 A C 1.376 178.937 177.584 -0.037 0.000 1.082 108 A CA -0.194 51.807 52.037 -0.060 0.000 0.785 108 A CB 0.774 19.734 19.000 -0.067 0.000 1.020 108 A HN -0.187 nan 8.150 nan 0.000 0.489 109 K N 0.236 120.621 120.400 -0.025 0.000 2.296 109 K HA 0.273 4.593 4.320 -0.000 0.000 0.200 109 K C 0.467 177.064 176.600 -0.006 0.000 1.048 109 K CA 1.281 57.561 56.287 -0.012 0.000 0.966 109 K CB -0.278 32.220 32.500 -0.004 0.000 0.754 109 K HN 0.955 nan 8.250 nan 0.000 0.466 110 A N -0.149 122.668 122.820 -0.005 0.000 2.590 110 A HA 0.479 4.799 4.320 -0.000 0.000 0.294 110 A C -1.522 176.068 177.584 0.011 0.000 1.046 110 A CA -0.715 51.324 52.037 0.004 0.000 0.684 110 A CB 1.269 20.278 19.000 0.014 0.000 1.279 110 A HN -0.144 nan 8.150 nan 0.000 0.415 111 V N 2.051 121.976 119.914 0.017 0.000 2.409 111 V HA 0.446 4.565 4.120 -0.000 0.000 0.291 111 V C -0.430 175.692 176.094 0.047 0.000 1.020 111 V CA -0.192 62.130 62.300 0.037 0.000 0.848 111 V CB 1.372 33.215 31.823 0.034 0.000 0.990 111 V HN 0.650 nan 8.190 nan 0.000 0.430 112 I N 5.244 125.855 120.570 0.069 0.000 2.297 112 I HA 0.452 4.622 4.170 -0.000 0.000 0.291 112 I C 0.480 176.652 176.117 0.092 0.000 1.033 112 I CA -0.282 61.061 61.300 0.073 0.000 1.253 112 I CB 0.843 38.889 38.000 0.076 0.000 1.396 112 I HN 0.524 nan 8.210 nan 0.000 0.476 113 R N 5.288 125.835 120.500 0.078 0.000 2.265 113 R HA 0.371 4.711 4.340 -0.000 0.000 0.314 113 R C 0.071 176.431 176.300 0.100 0.000 1.053 113 R CA -0.226 55.927 56.100 0.089 0.000 0.931 113 R CB 0.977 31.317 30.300 0.067 0.000 1.024 113 R HN 0.784 nan 8.270 nan 0.000 0.457 114 T N 0.144 114.774 114.554 0.127 0.000 2.922 114 T HA 0.397 4.746 4.350 -0.000 0.000 0.281 114 T C 1.026 175.814 174.700 0.147 0.000 1.005 114 T CA -0.547 61.633 62.100 0.133 0.000 0.982 114 T CB 1.689 70.658 68.868 0.169 0.000 1.158 114 T HN 0.544 nan 8.240 nan 0.000 0.566 115 G N -0.673 108.216 108.800 0.147 0.000 3.141 115 G HA2 0.186 4.146 3.960 -0.000 0.000 0.218 115 G HA3 0.186 4.146 3.960 -0.000 0.000 0.218 115 G C 0.313 175.379 174.900 0.277 0.000 1.170 115 G CA -0.286 44.926 45.100 0.186 0.000 0.769 115 G HN 0.778 nan 8.290 nan 0.000 0.546 116 E N 0.239 120.581 120.200 0.235 0.000 2.480 116 E HA 0.084 4.434 4.350 -0.000 0.000 0.258 116 E C -0.506 176.267 176.600 0.288 0.000 0.984 116 E CA -0.155 56.381 56.400 0.227 0.000 0.930 116 E CB 0.032 29.841 29.700 0.182 0.000 0.936 116 E HN 0.098 nan 8.360 nan 0.000 0.466 117 F N 3.106 123.048 119.950 -0.015 0.000 2.923 117 F HA 0.200 4.727 4.527 -0.000 0.000 0.314 117 F C -0.018 175.750 175.800 -0.053 0.000 1.196 117 F CA -0.167 57.813 58.000 -0.033 0.000 1.320 117 F CB 0.345 39.331 39.000 -0.023 0.000 0.953 117 F HN 0.315 nan 8.300 nan 0.000 0.505 118 T N -1.066 113.496 114.554 0.013 0.000 2.876 118 T HA 0.539 4.889 4.350 -0.000 0.000 0.289 118 T C -2.926 171.690 174.700 -0.141 0.000 1.014 118 T CA -2.563 59.511 62.100 -0.043 0.000 0.986 118 T CB 2.359 71.214 68.868 -0.022 0.000 1.021 118 T HN -0.140 nan 8.240 nan 0.000 0.458 119 P HA -0.009 nan 4.420 nan 0.000 0.265 119 P C -0.374 176.800 177.300 -0.210 0.000 1.187 119 P CA 0.229 63.153 63.100 -0.292 0.000 0.766 119 P CB -0.119 31.464 31.700 -0.195 0.000 0.820 120 Y N -0.909 119.220 120.300 -0.285 0.000 3.721 120 Y HA -0.231 4.319 4.550 -0.000 0.000 0.218 120 Y C 1.091 176.781 175.900 -0.349 0.000 1.188 120 Y CA 0.618 58.517 58.100 -0.335 0.000 1.607 120 Y CB -2.633 35.639 38.460 -0.313 0.000 1.496 120 Y HN 0.520 nan 8.280 nan 0.000 0.626 121 A N 0.855 123.487 122.820 -0.313 0.000 3.118 121 A HA 0.539 4.859 4.320 -0.000 0.000 0.256 121 A C 0.109 177.358 177.584 -0.558 0.000 1.667 121 A CA -0.119 51.528 52.037 -0.649 0.000 1.338 121 A CB -0.512 18.118 19.000 -0.617 0.000 1.127 121 A HN 0.527 nan 8.150 nan 0.000 0.634 122 N N -0.509 118.020 118.700 -0.285 0.000 2.321 122 N HA 0.745 5.485 4.740 -0.000 0.000 0.290 122 N C -0.932 174.681 175.510 0.171 0.000 1.212 122 N CA -0.415 52.687 53.050 0.085 0.000 0.767 122 N CB 2.218 40.777 38.487 0.120 0.000 1.494 122 N HN 0.607 nan 8.380 nan 0.000 0.479 123 C N -0.979 118.610 119.300 0.482 0.000 3.284 123 C HA 0.630 5.089 4.460 -0.000 0.000 0.338 123 C C -1.440 173.794 174.990 0.407 0.000 1.237 123 C CA -1.043 58.249 59.018 0.457 0.000 1.276 123 C CB -0.230 27.736 27.740 0.376 0.000 1.601 123 C HN 0.753 nan 8.230 nan 0.000 0.494 124 I N 2.387 123.134 120.570 0.296 0.000 2.354 124 I HA 0.460 4.629 4.170 -0.000 0.000 0.292 124 I C -0.439 175.663 176.117 -0.025 0.000 0.989 124 I CA -0.511 60.836 61.300 0.078 0.000 1.188 124 I CB 1.475 39.446 38.000 -0.048 0.000 1.342 124 I HN 0.561 nan 8.210 nan 0.000 0.457 125 L N 6.635 127.828 121.223 -0.051 0.000 2.265 125 L HA 0.418 4.758 4.340 -0.000 0.000 0.289 125 L C -0.115 176.704 176.870 -0.085 0.000 1.033 125 L CA -0.406 54.361 54.840 -0.122 0.000 0.814 125 L CB 1.263 43.267 42.059 -0.092 0.000 1.203 125 L HN 0.600 nan 8.230 nan 0.000 0.423 126 Q N 2.966 122.706 119.800 -0.100 0.000 2.331 126 Q HA 0.524 4.863 4.340 -0.000 0.000 0.257 126 Q C -0.239 175.743 176.000 -0.030 0.000 0.957 126 Q CA -0.667 55.098 55.803 -0.063 0.000 0.923 126 Q CB 1.710 30.405 28.738 -0.071 0.000 1.212 126 Q HN 0.755 nan 8.270 nan 0.000 0.443 127 A N 3.386 126.206 122.820 -0.000 0.000 2.540 127 A HA 0.439 4.759 4.320 -0.000 0.000 0.239 127 A C 0.487 178.135 177.584 0.105 0.000 1.061 127 A CA 0.611 52.669 52.037 0.036 0.000 0.758 127 A CB 0.263 19.287 19.000 0.041 0.000 0.991 127 A HN 0.918 nan 8.150 nan 0.000 0.502 128 G N -0.559 108.273 108.800 0.053 0.000 2.736 128 G HA2 0.545 4.505 3.960 -0.000 0.000 0.229 128 G HA3 0.545 4.505 3.960 -0.000 0.000 0.229 128 G C -0.444 174.349 174.900 -0.178 0.000 1.380 128 G CA 0.170 45.269 45.100 -0.001 0.000 1.040 128 G HN 1.507 nan 8.290 nan 0.000 0.568 129 V N -0.739 118.946 119.914 -0.381 0.000 2.925 129 V HA 0.440 4.560 4.120 -0.000 0.000 0.311 129 V C 0.244 176.146 176.094 -0.319 0.000 1.104 129 V CA -0.781 61.239 62.300 -0.467 0.000 0.954 129 V CB 2.024 33.323 31.823 -0.874 0.000 1.022 129 V HN 0.597 nan 8.190 nan 0.000 0.427 130 L N 5.486 126.593 121.223 -0.193 0.000 2.591 130 L HA 0.319 4.659 4.340 -0.000 0.000 0.228 130 L C 0.043 176.990 176.870 0.128 0.000 1.133 130 L CA 0.515 55.361 54.840 0.011 0.000 0.880 130 L CB -0.643 41.496 42.059 0.133 0.000 1.033 130 L HN 0.725 nan 8.230 nan 0.000 0.450 131 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 57.969 58.000 -0.052 0.000 1.383 131 F CB 0.000 38.978 39.000 -0.037 0.000 1.145 131 F HN 0.000 nan 8.300 nan 0.000 0.574