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 1ogf_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 0.000 176.263 176.300 -0.061 0.000 1.140 1 M CA 0.000 55.274 55.300 -0.044 0.000 0.988 1 M CB 0.000 32.576 32.600 -0.040 0.000 1.302 2 K N 1.742 122.106 120.400 -0.061 0.000 2.416 2 K HA 0.146 4.466 4.320 -0.000 0.000 0.283 2 K C 0.420 176.944 176.600 -0.126 0.000 1.037 2 K CA 0.317 56.557 56.287 -0.079 0.000 0.995 2 K CB 0.817 33.288 32.500 -0.048 0.000 0.938 2 K HN 0.535 nan 8.250 nan 0.000 0.475 3 K N 2.223 122.478 120.400 -0.242 0.000 2.062 3 K HA -0.042 4.278 4.320 -0.000 0.000 0.205 3 K C 0.452 176.805 176.600 -0.412 0.000 1.051 3 K CA 0.992 57.025 56.287 -0.423 0.000 0.941 3 K CB 0.043 32.086 32.500 -0.762 0.000 0.719 3 K HN 0.603 nan 8.250 nan 0.000 0.440 4 H N -1.329 117.741 119.070 0.000 0.000 2.812 4 H HA 0.483 5.039 4.556 -0.000 0.000 0.355 4 H C 0.583 175.913 175.328 0.003 0.000 1.207 4 H CA -0.107 55.942 56.048 0.002 0.000 1.217 4 H CB 1.362 31.126 29.762 0.003 0.000 1.874 4 H HN 0.333 nan 8.280 nan 0.000 0.581 5 G N 0.025 108.913 108.800 0.147 0.000 2.685 5 G HA2 -0.207 3.752 3.960 -0.000 0.000 0.387 5 G HA3 -0.207 3.752 3.960 -0.000 0.000 0.387 5 G C -0.396 174.534 174.900 0.051 0.000 1.324 5 G CA -0.400 44.747 45.100 0.079 0.000 0.878 5 G HN 0.703 nan 8.290 nan 0.000 0.527 6 I N 0.242 120.835 120.570 0.039 0.000 2.752 6 I HA 0.174 4.344 4.170 -0.000 0.000 0.287 6 I C 1.900 178.028 176.117 0.018 0.000 1.188 6 I CA -0.306 61.012 61.300 0.030 0.000 1.427 6 I CB 0.777 38.796 38.000 0.033 0.000 1.365 6 I HN 0.738 nan 8.210 nan 0.000 0.585 7 L N 7.473 128.704 121.223 0.013 0.000 2.217 7 L HA -0.006 4.334 4.340 -0.000 0.000 0.211 7 L C 1.096 177.958 176.870 -0.014 0.000 1.107 7 L CA 1.245 56.085 54.840 -0.000 0.000 0.783 7 L CB -0.685 41.376 42.059 0.002 0.000 0.919 7 L HN 0.631 nan 8.230 nan 0.000 0.442 8 N N -0.423 118.274 118.700 -0.005 0.000 2.442 8 N HA -0.051 4.689 4.740 -0.000 0.000 0.265 8 N C 1.238 176.713 175.510 -0.058 0.000 1.138 8 N CA 0.705 53.741 53.050 -0.024 0.000 0.956 8 N CB 1.243 39.745 38.487 0.026 0.000 1.067 8 N HN 0.402 nan 8.380 nan 0.000 0.474 9 S N 4.071 119.678 115.700 -0.155 0.000 2.359 9 S HA -0.184 4.286 4.470 -0.000 0.000 0.224 9 S C 1.471 175.985 174.600 -0.142 0.000 1.035 9 S CA 0.922 59.014 58.200 -0.181 0.000 1.018 9 S CB -0.494 62.545 63.200 -0.269 0.000 0.876 9 S HN 0.681 nan 8.310 nan 0.000 0.448 10 H N 2.095 121.175 119.070 0.017 0.000 2.321 10 H HA 0.106 4.662 4.556 -0.000 0.000 0.300 10 H C 2.314 177.655 175.328 0.022 0.000 1.087 10 H CA 1.502 57.561 56.048 0.019 0.000 1.319 10 H CB -0.693 29.081 29.762 0.020 0.000 1.379 10 H HN 0.366 nan 8.280 nan 0.000 0.501 11 L N 0.324 121.628 121.223 0.135 0.000 2.046 11 L HA -0.116 4.223 4.340 -0.000 0.000 0.208 11 L C 2.933 179.839 176.870 0.060 0.000 1.077 11 L CA 0.896 55.789 54.840 0.089 0.000 0.747 11 L CB -0.591 41.513 42.059 0.075 0.000 0.896 11 L HN 0.215 nan 8.230 nan 0.000 0.432 12 A N 0.385 123.228 122.820 0.039 0.000 1.908 12 A HA -0.232 4.088 4.320 -0.000 0.000 0.218 12 A C 2.324 179.929 177.584 0.035 0.000 1.181 12 A CA 1.770 53.825 52.037 0.030 0.000 0.627 12 A CB -0.357 18.651 19.000 0.012 0.000 0.818 12 A HN 0.343 nan 8.150 nan 0.000 0.445 13 K N -0.522 119.902 120.400 0.040 0.000 2.057 13 K HA -0.091 4.229 4.320 -0.000 0.000 0.207 13 K C 1.775 178.402 176.600 0.046 0.000 1.049 13 K CA 1.350 57.663 56.287 0.043 0.000 0.931 13 K CB -0.294 32.239 32.500 0.055 0.000 0.714 13 K HN 0.386 nan 8.250 nan 0.000 0.440 14 I N 1.407 122.009 120.570 0.054 0.000 2.202 14 I HA -0.227 3.943 4.170 -0.000 0.000 0.242 14 I C 2.257 178.399 176.117 0.043 0.000 1.091 14 I CA 1.451 62.780 61.300 0.048 0.000 1.368 14 I CB -1.014 37.017 38.000 0.053 0.000 1.058 14 I HN 0.175 nan 8.210 nan 0.000 0.410 15 L N 0.635 121.884 121.223 0.045 0.000 2.083 15 L HA -0.174 4.166 4.340 -0.000 0.000 0.209 15 L C 2.805 179.699 176.870 0.041 0.000 1.083 15 L CA 1.235 56.100 54.840 0.043 0.000 0.752 15 L CB -0.762 41.323 42.059 0.044 0.000 0.899 15 L HN 0.185 nan 8.230 nan 0.000 0.433 16 A N -0.219 122.624 122.820 0.039 0.000 1.948 16 A HA -0.250 4.070 4.320 -0.000 0.000 0.220 16 A C 1.832 179.439 177.584 0.038 0.000 1.177 16 A CA 2.133 54.193 52.037 0.038 0.000 0.636 16 A CB -0.432 18.588 19.000 0.033 0.000 0.815 16 A HN 0.372 nan 8.150 nan 0.000 0.449 17 D N -0.611 119.811 120.400 0.037 0.000 2.340 17 D HA 0.146 4.785 4.640 -0.000 0.000 0.220 17 D C 0.294 176.616 176.300 0.037 0.000 1.039 17 D CA -0.010 54.011 54.000 0.035 0.000 0.866 17 D CB -0.114 40.704 40.800 0.031 0.000 0.913 17 D HN 0.377 nan 8.370 nan 0.000 0.523 18 L N 1.093 122.339 121.223 0.039 0.000 2.559 18 L HA 0.157 4.496 4.340 -0.000 0.000 0.274 18 L C 1.202 178.101 176.870 0.048 0.000 1.205 18 L CA 0.043 54.907 54.840 0.040 0.000 0.907 18 L CB 0.560 42.642 42.059 0.039 0.000 1.153 18 L HN -0.080 nan 8.230 nan 0.000 0.490 19 G N 1.049 109.880 108.800 0.051 0.000 2.568 19 G HA2 0.273 4.232 3.960 -0.000 0.000 0.313 19 G HA3 0.273 4.232 3.960 -0.000 0.000 0.313 19 G C -1.031 173.928 174.900 0.098 0.000 1.227 19 G CA -0.601 44.541 45.100 0.070 0.000 0.979 19 G HN 0.597 nan 8.290 nan 0.000 0.486 20 H N 0.151 119.203 119.070 -0.030 0.000 3.145 20 H HA 0.202 4.758 4.556 -0.000 0.000 0.288 20 H C 1.508 176.812 175.328 -0.041 0.000 0.969 20 H CA 1.394 57.408 56.048 -0.057 0.000 1.444 20 H CB 0.043 29.750 29.762 -0.092 0.000 1.500 20 H HN 1.093 nan 8.280 nan 0.000 0.552 21 T N 0.382 115.022 114.554 0.142 0.000 5.688 21 T HA -0.194 4.156 4.350 -0.000 0.000 0.271 21 T C 0.155 174.847 174.700 -0.014 0.000 2.206 21 T CA 0.608 62.691 62.100 -0.028 0.000 3.756 21 T CB -1.892 66.866 68.868 -0.183 0.000 0.647 21 T HN 0.590 nan 8.240 nan 0.000 1.008 22 D N 2.370 122.778 120.400 0.013 0.000 2.400 22 D HA 0.519 5.158 4.640 -0.000 0.000 0.238 22 D C 0.453 176.751 176.300 -0.003 0.000 1.157 22 D CA 0.317 54.318 54.000 0.001 0.000 0.889 22 D CB 0.758 41.567 40.800 0.015 0.000 1.199 22 D HN 0.642 nan 8.370 nan 0.000 0.436 23 K N 0.810 121.201 120.400 -0.016 0.000 2.318 23 K HA 0.667 4.987 4.320 -0.000 0.000 0.249 23 K C -0.263 176.329 176.600 -0.013 0.000 0.942 23 K CA -0.790 55.484 56.287 -0.022 0.000 0.808 23 K CB 2.135 34.606 32.500 -0.049 0.000 1.189 23 K HN 0.430 nan 8.250 nan 0.000 0.428 24 I N -1.954 118.615 120.570 -0.001 0.000 2.934 24 I HA 0.646 4.816 4.170 -0.000 0.000 0.306 24 I C -1.021 175.116 176.117 0.034 0.000 1.110 24 I CA -1.228 60.082 61.300 0.017 0.000 1.019 24 I CB 2.027 40.048 38.000 0.035 0.000 1.227 24 I HN 0.193 nan 8.210 nan 0.000 0.434 25 V N 4.880 124.826 119.914 0.053 0.000 2.628 25 V HA 0.520 4.639 4.120 -0.000 0.000 0.306 25 V C -0.136 176.048 176.094 0.149 0.000 1.045 25 V CA -0.494 61.870 62.300 0.107 0.000 0.905 25 V CB 1.895 33.769 31.823 0.086 0.000 0.997 25 V HN 0.544 nan 8.190 nan 0.000 0.436 26 I N 3.589 124.296 120.570 0.227 0.000 2.382 26 I HA 0.742 4.911 4.170 -0.000 0.000 0.286 26 I C 0.168 176.497 176.117 0.354 0.000 1.002 26 I CA -0.321 61.132 61.300 0.255 0.000 1.135 26 I CB 1.638 39.779 38.000 0.235 0.000 1.288 26 I HN 0.743 nan 8.210 nan 0.000 0.448 27 A N 4.625 127.605 122.820 0.268 0.000 2.384 27 A HA 0.699 5.019 4.320 -0.000 0.000 0.312 27 A C -0.877 176.808 177.584 0.169 0.000 1.113 27 A CA -0.725 51.441 52.037 0.216 0.000 0.779 27 A CB 1.289 20.386 19.000 0.163 0.000 1.307 27 A HN 0.741 nan 8.150 nan 0.000 0.436 28 D N 0.272 120.709 120.400 0.061 0.000 2.414 28 D HA 0.427 5.067 4.640 -0.000 0.000 0.251 28 D C 1.003 177.314 176.300 0.018 0.000 1.252 28 D CA 0.160 54.172 54.000 0.021 0.000 0.999 28 D CB 0.650 41.386 40.800 -0.107 0.000 1.093 28 D HN 0.508 nan 8.370 nan 0.000 0.515 29 A N -0.625 122.198 122.820 0.005 0.000 2.216 29 A HA 0.192 4.512 4.320 -0.000 0.000 0.214 29 A C 1.808 179.331 177.584 -0.102 0.000 1.160 29 A CA 1.155 53.187 52.037 -0.007 0.000 0.725 29 A CB -0.987 18.067 19.000 0.089 0.000 0.784 29 A HN 0.664 nan 8.150 nan 0.000 0.472 30 G N -1.377 107.330 108.800 -0.155 0.000 3.044 30 G HA2 0.360 4.320 3.960 -0.000 0.000 0.223 30 G HA3 0.360 4.320 3.960 -0.000 0.000 0.223 30 G C 0.309 175.163 174.900 -0.077 0.000 1.123 30 G CA -0.208 44.799 45.100 -0.155 0.000 0.765 30 G HN 0.365 nan 8.290 nan 0.000 0.546 31 L N 3.413 124.619 121.223 -0.029 0.000 2.534 31 L HA 0.312 4.652 4.340 -0.000 0.000 0.271 31 L C -1.599 175.292 176.870 0.035 0.000 1.178 31 L CA -1.635 53.231 54.840 0.044 0.000 0.907 31 L CB 0.241 42.364 42.059 0.107 0.000 1.164 31 L HN -0.054 nan 8.230 nan 0.000 0.482 32 P HA 0.083 nan 4.420 nan 0.000 0.275 32 P C -1.103 176.206 177.300 0.015 0.000 1.227 32 P CA -0.260 62.849 63.100 0.015 0.000 0.781 32 P CB 1.179 32.884 31.700 0.009 0.000 0.906 33 V N 5.593 125.510 119.914 0.006 0.000 2.370 33 V HA 0.227 4.347 4.120 -0.000 0.000 0.279 33 V C -1.847 174.240 176.094 -0.012 0.000 1.029 33 V CA -1.613 60.688 62.300 0.000 0.000 0.870 33 V CB 0.721 32.545 31.823 0.003 0.000 0.984 33 V HN 0.582 nan 8.190 nan 0.000 0.451 34 P HA 0.095 nan 4.420 nan 0.000 0.267 34 P C -0.525 176.762 177.300 -0.022 0.000 1.200 34 P CA -0.268 62.816 63.100 -0.027 0.000 0.772 34 P CB 0.338 32.013 31.700 -0.042 0.000 0.855 35 D N 1.161 121.550 120.400 -0.020 0.000 2.458 35 D HA 0.268 4.908 4.640 -0.000 0.000 0.243 35 D C 1.580 177.869 176.300 -0.017 0.000 1.146 35 D CA 1.755 55.745 54.000 -0.016 0.000 0.877 35 D CB 0.273 41.065 40.800 -0.014 0.000 1.176 35 D HN 0.653 nan 8.370 nan 0.000 0.461 36 G N 1.216 110.007 108.800 -0.015 0.000 2.234 36 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.235 36 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.235 36 G C 0.280 175.171 174.900 -0.015 0.000 0.997 36 G CA 0.027 45.118 45.100 -0.014 0.000 0.623 36 G HN 0.522 nan 8.290 nan 0.000 0.514 37 V N 2.651 122.554 119.914 -0.017 0.000 2.432 37 V HA 0.573 4.693 4.120 -0.000 0.000 0.271 37 V C 0.935 177.021 176.094 -0.013 0.000 1.046 37 V CA -0.490 61.800 62.300 -0.017 0.000 0.945 37 V CB 1.355 33.164 31.823 -0.023 0.000 0.992 37 V HN 0.558 nan 8.190 nan 0.000 0.471 38 L N 5.737 126.954 121.223 -0.011 0.000 2.525 38 L HA 0.161 4.501 4.340 -0.000 0.000 0.278 38 L C 0.307 177.170 176.870 -0.013 0.000 1.218 38 L CA 0.780 55.613 54.840 -0.013 0.000 0.878 38 L CB 0.106 42.160 42.059 -0.008 0.000 1.127 38 L HN 0.735 nan 8.230 nan 0.000 0.492 39 K N 6.489 126.876 120.400 -0.023 0.000 2.339 39 K HA 0.455 4.775 4.320 -0.000 0.000 0.264 39 K C -1.315 175.259 176.600 -0.043 0.000 0.986 39 K CA -0.500 55.776 56.287 -0.019 0.000 0.866 39 K CB 0.622 33.113 32.500 -0.014 0.000 1.103 39 K HN 0.706 nan 8.250 nan 0.000 0.441 40 I N 3.810 124.364 120.570 -0.026 0.000 2.337 40 I HA 0.107 4.277 4.170 -0.000 0.000 0.285 40 I C -0.469 175.646 176.117 -0.002 0.000 1.041 40 I CA -0.707 60.564 61.300 -0.049 0.000 1.199 40 I CB 1.242 39.243 38.000 0.000 0.000 1.370 40 I HN 0.546 nan 8.210 nan 0.000 0.470 41 D N 7.011 127.402 120.400 -0.015 0.000 2.347 41 D HA 0.273 4.913 4.640 -0.000 0.000 0.235 41 D C 0.538 176.863 176.300 0.042 0.000 1.149 41 D CA -0.105 53.908 54.000 0.021 0.000 0.850 41 D CB 1.349 42.157 40.800 0.013 0.000 1.061 41 D HN 0.442 nan 8.370 nan 0.000 0.487 42 L N 2.238 123.497 121.223 0.059 0.000 2.585 42 L HA 0.084 4.424 4.340 -0.000 0.000 0.226 42 L C 1.133 178.037 176.870 0.057 0.000 1.113 42 L CA -0.211 54.668 54.840 0.065 0.000 0.876 42 L CB -0.222 41.878 42.059 0.068 0.000 1.072 42 L HN 0.297 nan 8.230 nan 0.000 0.468 43 S N 0.396 116.132 115.700 0.061 0.000 2.558 43 S HA 0.034 4.504 4.470 -0.000 0.000 0.293 43 S C 0.548 175.172 174.600 0.040 0.000 1.292 43 S CA -0.285 57.951 58.200 0.059 0.000 1.063 43 S CB 1.417 64.666 63.200 0.082 0.000 0.831 43 S HN 0.210 nan 8.310 nan 0.000 0.499 44 L N 1.968 123.205 121.223 0.024 0.000 2.526 44 L HA 0.508 4.847 4.340 -0.000 0.000 0.210 44 L C 0.299 177.163 176.870 -0.010 0.000 1.048 44 L CA 1.045 55.890 54.840 0.008 0.000 0.852 44 L CB -0.219 41.841 42.059 0.002 0.000 1.128 44 L HN 1.046 nan 8.230 nan 0.000 0.482 45 K N -2.101 118.279 120.400 -0.033 0.000 2.658 45 K HA 0.420 4.740 4.320 -0.000 0.000 0.293 45 K C -2.856 173.639 176.600 -0.176 0.000 1.026 45 K CA -1.735 54.500 56.287 -0.086 0.000 0.871 45 K CB 0.286 32.733 32.500 -0.087 0.000 1.524 45 K HN -0.387 nan 8.250 nan 0.000 0.400 46 P HA -0.054 nan 4.420 nan 0.000 0.255 46 P C 0.592 177.642 177.300 -0.418 0.000 1.161 46 P CA 2.304 64.916 63.100 -0.812 0.000 0.768 46 P CB 0.151 31.175 31.700 -1.126 0.000 0.746 47 G N 2.450 111.109 108.800 -0.235 0.000 2.217 47 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.246 47 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.246 47 G C -0.199 174.686 174.900 -0.025 0.000 0.990 47 G CA -0.295 44.765 45.100 -0.068 0.000 0.627 47 G HN 0.488 nan 8.290 nan 0.000 0.522 48 L N 1.961 123.164 121.223 -0.034 0.000 2.381 48 L HA 0.504 4.844 4.340 -0.000 0.000 0.274 48 L C -2.223 174.657 176.870 0.016 0.000 0.988 48 L CA -2.354 52.481 54.840 -0.009 0.000 0.824 48 L CB 2.644 44.687 42.059 -0.026 0.000 1.263 48 L HN -0.079 nan 8.230 nan 0.000 0.410 49 P HA 0.216 nan 4.420 nan 0.000 0.276 49 P C -0.731 176.593 177.300 0.040 0.000 1.244 49 P CA -0.385 62.730 63.100 0.024 0.000 0.801 49 P CB 1.449 33.165 31.700 0.026 0.000 1.006 50 A N 1.842 124.673 122.820 0.018 0.000 2.322 50 A HA 0.176 4.496 4.320 -0.000 0.000 0.269 50 A C 1.003 178.612 177.584 0.043 0.000 1.094 50 A CA -0.468 51.588 52.037 0.031 0.000 0.807 50 A CB -0.580 18.408 19.000 -0.020 0.000 1.047 50 A HN 0.607 nan 8.150 nan 0.000 0.487 51 F N 0.869 120.788 119.950 -0.051 0.000 2.091 51 F HA -0.266 4.261 4.527 0.000 0.000 0.299 51 F C 2.234 177.967 175.800 -0.111 0.000 1.103 51 F CA 2.704 60.679 58.000 -0.041 0.000 1.228 51 F CB -0.311 38.672 39.000 -0.029 0.000 0.984 51 F HN 0.783 nan 8.300 nan 0.000 0.477 52 Q N -0.093 119.464 119.800 -0.405 0.000 2.020 52 Q HA -0.216 4.124 4.340 -0.000 0.000 0.202 52 Q C 1.947 177.674 176.000 -0.456 0.000 0.982 52 Q CA 1.803 57.051 55.803 -0.924 0.000 0.838 52 Q CB -0.411 27.519 28.738 -1.346 0.000 0.899 52 Q HN 0.390 nan 8.270 nan 0.000 0.423 53 D N -0.090 120.161 120.400 -0.248 0.000 2.133 53 D HA -0.145 4.495 4.640 -0.000 0.000 0.195 53 D C 1.896 178.161 176.300 -0.058 0.000 0.997 53 D CA 1.690 55.635 54.000 -0.092 0.000 0.840 53 D CB -0.462 40.305 40.800 -0.056 0.000 0.947 53 D HN 0.213 nan 8.370 nan 0.000 0.452 54 T N 0.414 114.917 114.554 -0.085 0.000 2.777 54 T HA -0.073 4.277 4.350 -0.000 0.000 0.266 54 T C 2.028 176.697 174.700 -0.052 0.000 1.040 54 T CA 1.455 63.526 62.100 -0.048 0.000 1.141 54 T CB -0.328 68.523 68.868 -0.028 0.000 0.868 54 T HN 0.219 nan 8.240 nan 0.000 0.444 55 A N 1.392 124.125 122.820 -0.144 0.000 1.972 55 A HA 0.178 4.498 4.320 -0.000 0.000 0.219 55 A C 2.611 180.241 177.584 0.076 0.000 1.169 55 A CA 1.749 53.763 52.037 -0.038 0.000 0.635 55 A CB -1.001 17.919 19.000 -0.133 0.000 0.810 55 A HN 0.502 nan 8.150 nan 0.000 0.446 56 A N -0.508 122.368 122.820 0.094 0.000 1.877 56 A HA 0.002 4.322 4.320 -0.000 0.000 0.216 56 A C 2.229 179.821 177.584 0.013 0.000 1.186 56 A CA 1.762 53.836 52.037 0.063 0.000 0.620 56 A CB -0.965 18.112 19.000 0.129 0.000 0.822 56 A HN 0.376 nan 8.150 nan 0.000 0.443 57 V N 0.229 120.157 119.914 0.023 0.000 2.295 57 V HA -0.222 3.898 4.120 -0.000 0.000 0.246 57 V C 2.524 178.638 176.094 0.033 0.000 1.049 57 V CA 1.655 63.968 62.300 0.022 0.000 1.024 57 V CB -0.669 31.168 31.823 0.022 0.000 0.648 57 V HN 0.497 nan 8.190 nan 0.000 0.447 58 L N -0.013 121.241 121.223 0.052 0.000 2.131 58 L HA -0.121 4.219 4.340 -0.000 0.000 0.210 58 L C 2.668 179.596 176.870 0.098 0.000 1.092 58 L CA 2.294 57.181 54.840 0.079 0.000 0.759 58 L CB -1.605 40.515 42.059 0.102 0.000 0.903 58 L HN 0.411 nan 8.230 nan 0.000 0.435 59 A N -0.341 122.532 122.820 0.088 0.000 1.969 59 A HA -0.214 4.106 4.320 -0.000 0.000 0.218 59 A C 2.202 179.785 177.584 -0.003 0.000 1.169 59 A CA 1.607 53.671 52.037 0.045 0.000 0.635 59 A CB -0.328 18.532 19.000 -0.233 0.000 0.810 59 A HN 0.378 nan 8.150 nan 0.000 0.445 60 E N 0.027 120.220 120.200 -0.012 0.000 2.285 60 E HA -0.073 4.277 4.350 -0.000 0.000 0.194 60 E C 1.370 177.976 176.600 0.009 0.000 0.997 60 E CA 1.066 57.459 56.400 -0.013 0.000 0.845 60 E CB -0.005 29.686 29.700 -0.015 0.000 0.782 60 E HN 0.529 nan 8.360 nan 0.000 0.491 61 E N -0.592 119.624 120.200 0.027 0.000 2.511 61 E HA 0.168 4.518 4.350 -0.000 0.000 0.209 61 E C 0.093 176.717 176.600 0.041 0.000 0.986 61 E CA -0.010 56.409 56.400 0.033 0.000 0.974 61 E CB 0.598 30.320 29.700 0.037 0.000 1.030 61 E HN 0.277 nan 8.360 nan 0.000 0.490 62 M N 0.559 120.191 119.600 0.053 0.000 2.393 62 M HA 0.526 5.006 4.480 -0.000 0.000 0.299 62 M C -1.465 174.872 176.300 0.063 0.000 1.103 62 M CA -0.680 54.655 55.300 0.058 0.000 0.910 62 M CB 2.055 34.698 32.600 0.072 0.000 1.659 62 M HN -0.118 nan 8.290 nan 0.000 0.445 63 A N 4.830 127.673 122.820 0.038 0.000 2.376 63 A HA 0.547 4.867 4.320 -0.000 0.000 0.298 63 A C -0.807 176.800 177.584 0.038 0.000 1.271 63 A CA -0.418 51.634 52.037 0.026 0.000 0.926 63 A CB -0.299 18.691 19.000 -0.018 0.000 1.141 63 A HN 0.625 nan 8.150 nan 0.000 0.539 64 V N 3.606 123.569 119.914 0.082 0.000 2.398 64 V HA 0.271 4.390 4.120 -0.000 0.000 0.286 64 V C 0.936 177.061 176.094 0.052 0.000 1.026 64 V CA 0.039 62.383 62.300 0.073 0.000 0.868 64 V CB 1.257 33.161 31.823 0.135 0.000 0.982 64 V HN 1.086 nan 8.190 nan 0.000 0.443 65 E N 3.295 123.506 120.200 0.018 0.000 2.489 65 E HA 0.284 4.634 4.350 -0.000 0.000 0.204 65 E C 0.358 176.956 176.600 -0.003 0.000 1.006 65 E CA -0.278 56.134 56.400 0.020 0.000 0.936 65 E CB 0.959 30.686 29.700 0.045 0.000 1.002 65 E HN 0.551 nan 8.360 nan 0.000 0.488 66 K N 0.601 120.972 120.400 -0.048 0.000 2.572 66 K HA 0.358 4.678 4.320 -0.000 0.000 0.263 66 K C -2.027 174.464 176.600 -0.180 0.000 0.932 66 K CA -0.689 55.545 56.287 -0.088 0.000 0.838 66 K CB 2.479 34.947 32.500 -0.053 0.000 1.366 66 K HN -0.008 nan 8.250 nan 0.000 0.425 67 V N 4.719 124.495 119.914 -0.230 0.000 2.604 67 V HA 0.581 4.701 4.120 -0.000 0.000 0.305 67 V C -0.461 175.520 176.094 -0.188 0.000 1.043 67 V CA -0.769 61.349 62.300 -0.303 0.000 0.888 67 V CB 1.603 33.108 31.823 -0.530 0.000 0.995 67 V HN 0.634 nan 8.190 nan 0.000 0.429 68 I N 3.208 123.723 120.570 -0.091 0.000 2.509 68 I HA 0.896 5.066 4.170 -0.000 0.000 0.293 68 I C 0.074 176.240 176.117 0.083 0.000 1.020 68 I CA -0.499 60.790 61.300 -0.018 0.000 1.088 68 I CB 2.076 40.120 38.000 0.074 0.000 1.267 68 I HN 0.766 nan 8.210 nan 0.000 0.430 69 A N 3.762 126.520 122.820 -0.102 0.000 2.569 69 A HA 0.923 5.243 4.320 -0.000 0.000 0.290 69 A C -1.081 176.421 177.584 -0.138 0.000 1.136 69 A CA -0.739 51.170 52.037 -0.213 0.000 0.710 69 A CB 1.544 20.406 19.000 -0.229 0.000 1.303 69 A HN 0.771 nan 8.150 nan 0.000 0.413 70 A N 0.175 122.832 122.820 -0.271 0.000 2.328 70 A HA 0.584 4.904 4.320 -0.000 0.000 0.284 70 A C 1.280 178.910 177.584 0.077 0.000 1.160 70 A CA 0.268 52.276 52.037 -0.048 0.000 0.818 70 A CB 0.139 19.121 19.000 -0.031 0.000 1.087 70 A HN 2.219 nan 8.150 nan 0.000 0.504 71 A N 2.218 125.109 122.820 0.117 0.000 2.032 71 A HA -0.166 4.154 4.320 -0.000 0.000 0.221 71 A C 1.617 179.090 177.584 -0.184 0.000 1.165 71 A CA 2.195 54.233 52.037 0.002 0.000 0.645 71 A CB -0.466 18.516 19.000 -0.030 0.000 0.807 71 A HN 0.868 nan 8.150 nan 0.000 0.453 72 E N -0.412 119.593 120.200 -0.325 0.000 2.267 72 E HA -0.140 4.210 4.350 -0.000 0.000 0.197 72 E C 1.650 177.939 176.600 -0.519 0.000 0.998 72 E CA 0.773 56.789 56.400 -0.638 0.000 0.830 72 E CB -0.404 28.397 29.700 -1.498 0.000 0.751 72 E HN 0.750 nan 8.360 nan 0.000 0.491 73 I N 0.501 120.901 120.570 -0.284 0.000 2.454 73 I HA -0.311 3.859 4.170 -0.000 0.000 0.254 73 I C 1.461 177.525 176.117 -0.087 0.000 1.156 73 I CA 1.216 62.453 61.300 -0.105 0.000 1.433 73 I CB 0.093 38.089 38.000 -0.007 0.000 1.082 73 I HN 0.067 nan 8.210 nan 0.000 0.432 74 K N 0.602 120.916 120.400 -0.142 0.000 2.148 74 K HA -0.084 4.236 4.320 -0.000 0.000 0.204 74 K C 2.076 178.604 176.600 -0.120 0.000 1.050 74 K CA 1.232 57.430 56.287 -0.149 0.000 0.942 74 K CB -0.105 32.240 32.500 -0.259 0.000 0.724 74 K HN 0.387 nan 8.250 nan 0.000 0.446 75 A N 0.930 123.664 122.820 -0.145 0.000 1.843 75 A HA -0.072 4.248 4.320 -0.000 0.000 0.213 75 A C 2.049 179.590 177.584 -0.072 0.000 1.202 75 A CA 1.591 53.560 52.037 -0.113 0.000 0.607 75 A CB -0.264 18.651 19.000 -0.142 0.000 0.847 75 A HN 0.192 nan 8.150 nan 0.000 0.445 76 S N -1.137 114.524 115.700 -0.065 0.000 2.503 76 S HA 0.098 4.568 4.470 -0.000 0.000 0.217 76 S C 0.710 175.312 174.600 0.004 0.000 0.999 76 S CA 0.240 58.434 58.200 -0.011 0.000 0.914 76 S CB -0.159 63.066 63.200 0.041 0.000 0.782 76 S HN 0.644 nan 8.310 nan 0.000 0.520 77 N N 1.027 119.724 118.700 -0.004 0.000 2.752 77 N HA 0.206 4.946 4.740 -0.000 0.000 0.260 77 N C 0.453 175.974 175.510 0.019 0.000 1.562 77 N CA 0.016 53.071 53.050 0.008 0.000 0.788 77 N CB 0.426 38.914 38.487 0.002 0.000 1.192 77 N HN -0.077 nan 8.380 nan 0.000 0.503 78 Q N 0.681 120.492 119.800 0.019 0.000 2.224 78 Q HA -0.110 4.229 4.340 -0.000 0.000 0.203 78 Q C 1.380 177.424 176.000 0.073 0.000 0.970 78 Q CA 1.591 57.414 55.803 0.033 0.000 0.865 78 Q CB 0.224 28.973 28.738 0.017 0.000 0.922 78 Q HN 0.515 nan 8.270 nan 0.000 0.445 79 E N 0.376 120.620 120.200 0.074 0.000 2.013 79 E HA -0.197 4.153 4.350 -0.000 0.000 0.202 79 E C 1.650 178.353 176.600 0.173 0.000 1.018 79 E CA 1.401 57.863 56.400 0.104 0.000 0.834 79 E CB -0.546 29.199 29.700 0.076 0.000 0.770 79 E HN 0.503 nan 8.360 nan 0.000 0.459 80 N N 0.826 119.628 118.700 0.170 0.000 2.309 80 N HA -0.093 4.647 4.740 -0.000 0.000 0.182 80 N C 1.759 177.481 175.510 0.353 0.000 1.018 80 N CA 1.067 54.292 53.050 0.292 0.000 0.876 80 N CB -0.178 38.441 38.487 0.220 0.000 0.972 80 N HN 0.136 nan 8.380 nan 0.000 0.434 81 A N 1.546 124.500 122.820 0.224 0.000 1.933 81 A HA -0.116 4.204 4.320 -0.000 0.000 0.218 81 A C 2.146 179.875 177.584 0.242 0.000 1.175 81 A CA 1.259 53.432 52.037 0.228 0.000 0.628 81 A CB -0.194 18.881 19.000 0.124 0.000 0.814 81 A HN 0.225 nan 8.150 nan 0.000 0.444 82 K N -1.889 118.636 120.400 0.208 0.000 2.243 82 K HA 0.072 4.392 4.320 -0.000 0.000 0.201 82 K C 1.686 178.403 176.600 0.194 0.000 1.051 82 K CA 0.895 57.284 56.287 0.170 0.000 0.970 82 K CB -0.195 32.378 32.500 0.123 0.000 0.755 82 K HN 0.506 nan 8.250 nan 0.000 0.465 83 F N 1.740 121.766 119.950 0.128 0.000 2.075 83 F HA -0.204 4.322 4.527 -0.001 0.000 0.297 83 F C 1.915 177.796 175.800 0.136 0.000 1.113 83 F CA 1.043 59.111 58.000 0.112 0.000 1.218 83 F CB -0.191 38.887 39.000 0.130 0.000 0.984 83 F HN -0.137 nan 8.300 nan 0.000 0.472 84 L N 0.885 122.356 121.223 0.413 0.000 2.042 84 L HA -0.198 4.141 4.340 -0.000 0.000 0.210 84 L C 2.364 179.390 176.870 0.260 0.000 1.076 84 L CA 1.817 56.893 54.840 0.394 0.000 0.749 84 L CB -0.887 41.465 42.059 0.489 0.000 0.893 84 L HN 0.198 nan 8.230 nan 0.000 0.432 85 E N -0.611 119.707 120.200 0.198 0.000 2.072 85 E HA -0.203 4.147 4.350 -0.000 0.000 0.191 85 E C 1.911 178.544 176.600 0.056 0.000 0.985 85 E CA 1.559 58.050 56.400 0.151 0.000 0.801 85 E CB -0.297 29.493 29.700 0.150 0.000 0.750 85 E HN 0.706 nan 8.360 nan 0.000 0.452 86 N N 0.683 119.361 118.700 -0.036 0.000 2.135 86 N HA -0.123 4.617 4.740 -0.000 0.000 0.186 86 N C 2.004 177.377 175.510 -0.228 0.000 1.027 86 N CA 0.318 53.298 53.050 -0.118 0.000 0.849 86 N CB -0.075 38.326 38.487 -0.143 0.000 1.002 86 N HN -0.026 nan 8.380 nan 0.000 0.425 87 L N 0.556 121.528 121.223 -0.419 0.000 2.012 87 L HA -0.084 4.256 4.340 -0.000 0.000 0.210 87 L C 0.339 176.853 176.870 -0.593 0.000 1.073 87 L CA 1.757 56.220 54.840 -0.628 0.000 0.748 87 L CB -0.408 41.102 42.059 -0.915 0.000 0.891 87 L HN 0.076 nan 8.230 nan 0.000 0.431 88 F N -0.379 119.503 119.950 -0.113 0.000 2.975 88 F HA 0.205 4.732 4.527 -0.000 0.000 0.311 88 F C 1.951 177.727 175.800 -0.040 0.000 1.239 88 F CA 0.229 58.194 58.000 -0.058 0.000 1.282 88 F CB -0.648 38.334 39.000 -0.031 0.000 1.071 88 F HN 0.096 nan 8.300 nan 0.000 0.516 89 S N -0.781 114.939 115.700 0.033 0.000 2.387 89 S HA -0.267 4.203 4.470 -0.000 0.000 0.230 89 S C 1.631 176.259 174.600 0.047 0.000 1.035 89 S CA 1.722 59.939 58.200 0.029 0.000 1.014 89 S CB -0.244 62.946 63.200 -0.017 0.000 0.836 89 S HN 0.597 nan 8.310 nan 0.000 0.466 90 E N 0.618 120.846 120.200 0.048 0.000 2.318 90 E HA 0.092 4.442 4.350 -0.000 0.000 0.193 90 E C 0.550 177.188 176.600 0.063 0.000 0.998 90 E CA 0.074 56.501 56.400 0.045 0.000 0.859 90 E CB 0.067 29.783 29.700 0.027 0.000 0.812 90 E HN 0.553 nan 8.360 nan 0.000 0.492 91 Q N 0.970 120.835 119.800 0.107 0.000 2.500 91 Q HA 0.086 4.426 4.340 -0.000 0.000 0.215 91 Q C -0.188 175.842 176.000 0.049 0.000 1.062 91 Q CA 0.244 56.100 55.803 0.089 0.000 0.996 91 Q CB 0.422 29.241 28.738 0.135 0.000 1.239 91 Q HN 0.017 nan 8.270 nan 0.000 0.578 92 E N 0.885 121.092 120.200 0.012 0.000 2.152 92 E HA 0.251 4.601 4.350 -0.000 0.000 0.285 92 E C -0.999 175.576 176.600 -0.041 0.000 1.043 92 E CA -0.119 56.278 56.400 -0.004 0.000 0.839 92 E CB 0.324 30.020 29.700 -0.008 0.000 1.069 92 E HN 0.431 nan 8.360 nan 0.000 0.399 93 I N 4.799 125.351 120.570 -0.030 0.000 2.328 93 I HA 0.228 4.398 4.170 -0.000 0.000 0.287 93 I C -0.049 175.991 176.117 -0.128 0.000 1.012 93 I CA -0.461 60.776 61.300 -0.104 0.000 1.195 93 I CB 1.359 39.326 38.000 -0.055 0.000 1.350 93 I HN 0.566 nan 8.210 nan 0.000 0.464 94 E N 6.217 126.296 120.200 -0.200 0.000 2.195 94 E HA 0.430 4.780 4.350 -0.000 0.000 0.271 94 E C -1.756 174.681 176.600 -0.272 0.000 0.923 94 E CA -0.609 55.715 56.400 -0.128 0.000 0.790 94 E CB 1.570 31.245 29.700 -0.042 0.000 1.155 94 E HN 0.385 nan 8.360 nan 0.000 0.402 95 Y N 3.272 123.593 120.300 0.035 0.000 2.352 95 Y HA 0.430 4.979 4.550 -0.000 0.000 0.339 95 Y C -0.136 175.789 175.900 0.042 0.000 0.992 95 Y CA -0.578 57.541 58.100 0.031 0.000 1.100 95 Y CB 1.278 39.739 38.460 0.003 0.000 1.192 95 Y HN 0.362 nan 8.280 nan 0.000 0.458 96 L N 1.591 122.929 121.223 0.192 0.000 2.257 96 L HA 0.613 4.953 4.340 -0.000 0.000 0.257 96 L C -0.058 176.903 176.870 0.151 0.000 1.033 96 L CA -1.363 53.570 54.840 0.155 0.000 0.835 96 L CB 2.041 44.198 42.059 0.163 0.000 1.398 96 L HN 0.621 nan 8.230 nan 0.000 0.429 97 S N -2.059 113.712 115.700 0.119 0.000 2.585 97 S HA 0.005 4.475 4.470 -0.000 0.000 0.273 97 S C 0.882 175.593 174.600 0.186 0.000 1.339 97 S CA -0.112 58.154 58.200 0.110 0.000 1.028 97 S CB 0.758 64.006 63.200 0.080 0.000 0.906 97 S HN 0.743 nan 8.310 nan 0.000 0.528 98 H N 1.491 120.614 119.070 0.088 0.000 2.353 98 H HA -0.104 4.452 4.556 -0.001 0.000 0.298 98 H C 1.756 177.219 175.328 0.225 0.000 1.103 98 H CA 2.518 58.674 56.048 0.180 0.000 1.293 98 H CB -0.125 29.791 29.762 0.255 0.000 1.372 98 H HN 0.731 nan 8.280 nan 0.000 0.501 99 E N 0.654 120.903 120.200 0.081 0.000 2.023 99 E HA -0.164 4.186 4.350 -0.000 0.000 0.196 99 E C 2.247 178.848 176.600 0.000 0.000 1.003 99 E CA 1.184 57.581 56.400 -0.005 0.000 0.809 99 E CB -0.233 29.489 29.700 0.037 0.000 0.755 99 E HN 0.609 nan 8.360 nan 0.000 0.449 100 E N 0.144 120.374 120.200 0.050 0.000 2.118 100 E HA -0.167 4.183 4.350 -0.000 0.000 0.195 100 E C 1.968 178.595 176.600 0.046 0.000 0.992 100 E CA 0.457 56.882 56.400 0.040 0.000 0.804 100 E CB -0.454 29.282 29.700 0.059 0.000 0.741 100 E HN 0.244 nan 8.360 nan 0.000 0.458 101 F N 2.069 121.996 119.950 -0.039 0.000 2.095 101 F HA -0.196 4.331 4.527 -0.001 0.000 0.298 101 F C 2.124 177.879 175.800 -0.075 0.000 1.104 101 F CA 1.590 59.570 58.000 -0.032 0.000 1.232 101 F CB 0.043 39.061 39.000 0.029 0.000 0.987 101 F HN -0.126 nan 8.300 nan 0.000 0.475 102 K N -0.219 120.143 120.400 -0.064 0.000 2.097 102 K HA -0.158 4.161 4.320 -0.000 0.000 0.206 102 K C 1.929 178.424 176.600 -0.175 0.000 1.049 102 K CA 1.188 57.378 56.287 -0.162 0.000 0.933 102 K CB -0.437 31.966 32.500 -0.161 0.000 0.717 102 K HN 0.233 nan 8.250 nan 0.000 0.442 103 L N 1.348 122.494 121.223 -0.128 0.000 2.012 103 L HA -0.161 4.179 4.340 -0.000 0.000 0.210 103 L C 2.112 178.899 176.870 -0.140 0.000 1.073 103 L CA 1.457 56.234 54.840 -0.104 0.000 0.748 103 L CB -0.662 41.357 42.059 -0.067 0.000 0.891 103 L HN 0.207 nan 8.230 nan 0.000 0.431 104 L N -0.526 120.584 121.223 -0.189 0.000 2.191 104 L HA -0.225 4.114 4.340 -0.000 0.000 0.212 104 L C 2.291 179.006 176.870 -0.257 0.000 1.103 104 L CA 1.755 56.466 54.840 -0.215 0.000 0.769 104 L CB -0.511 41.399 42.059 -0.250 0.000 0.908 104 L HN 0.544 nan 8.230 nan 0.000 0.438 105 T N -4.122 110.231 114.554 -0.336 0.000 3.051 105 T HA -0.171 4.179 4.350 -0.000 0.000 0.269 105 T C 1.625 176.235 174.700 -0.150 0.000 1.127 105 T CA 0.619 62.555 62.100 -0.273 0.000 1.107 105 T CB -0.208 68.497 68.868 -0.272 0.000 0.898 105 T HN 0.333 nan 8.240 nan 0.000 0.517 106 K N 1.007 121.331 120.400 -0.127 0.000 2.211 106 K HA -0.044 4.276 4.320 -0.000 0.000 0.203 106 K C 1.162 177.718 176.600 -0.072 0.000 1.050 106 K CA 1.262 57.499 56.287 -0.083 0.000 0.945 106 K CB -0.011 32.446 32.500 -0.071 0.000 0.732 106 K HN 0.407 nan 8.250 nan 0.000 0.451 107 D N 0.502 120.851 120.400 -0.085 0.000 2.339 107 D HA 0.062 4.702 4.640 -0.000 0.000 0.217 107 D C 0.265 176.527 176.300 -0.063 0.000 1.050 107 D CA 0.122 54.081 54.000 -0.068 0.000 0.856 107 D CB 0.180 40.938 40.800 -0.070 0.000 0.922 107 D HN 0.105 nan 8.370 nan 0.000 0.518 108 A N 0.980 123.757 122.820 -0.073 0.000 2.386 108 A HA 0.110 4.430 4.320 -0.000 0.000 0.248 108 A C 1.391 178.956 177.584 -0.031 0.000 1.082 108 A CA -0.156 51.847 52.037 -0.056 0.000 0.789 108 A CB 0.791 19.753 19.000 -0.063 0.000 1.025 108 A HN -0.192 nan 8.150 nan 0.000 0.490 109 K N 0.069 120.459 120.400 -0.016 0.000 2.305 109 K HA 0.298 4.617 4.320 -0.000 0.000 0.199 109 K C 0.484 177.084 176.600 0.001 0.000 1.047 109 K CA 1.294 57.578 56.287 -0.005 0.000 0.976 109 K CB -0.243 32.261 32.500 0.005 0.000 0.765 109 K HN 0.938 nan 8.250 nan 0.000 0.474 110 A N -0.229 122.593 122.820 0.003 0.000 2.583 110 A HA 0.507 4.827 4.320 -0.000 0.000 0.292 110 A C -1.551 176.043 177.584 0.017 0.000 1.045 110 A CA -0.687 51.356 52.037 0.010 0.000 0.672 110 A CB 1.327 20.340 19.000 0.022 0.000 1.283 110 A HN -0.151 nan 8.150 nan 0.000 0.419 111 V N 1.940 121.867 119.914 0.022 0.000 2.444 111 V HA 0.415 4.535 4.120 -0.000 0.000 0.294 111 V C -0.472 175.653 176.094 0.053 0.000 1.022 111 V CA -0.183 62.142 62.300 0.042 0.000 0.850 111 V CB 1.348 33.192 31.823 0.036 0.000 0.992 111 V HN 0.649 nan 8.190 nan 0.000 0.426 112 I N 5.363 125.979 120.570 0.077 0.000 2.301 112 I HA 0.443 4.613 4.170 -0.000 0.000 0.292 112 I C 0.512 176.688 176.117 0.099 0.000 1.046 112 I CA -0.227 61.122 61.300 0.081 0.000 1.282 112 I CB 0.704 38.758 38.000 0.089 0.000 1.409 112 I HN 0.509 nan 8.210 nan 0.000 0.484 113 R N 5.576 126.125 120.500 0.082 0.000 2.221 113 R HA 0.371 4.711 4.340 -0.000 0.000 0.327 113 R C 0.094 176.454 176.300 0.100 0.000 1.033 113 R CA -0.258 55.896 56.100 0.091 0.000 0.887 113 R CB 1.064 31.404 30.300 0.066 0.000 1.057 113 R HN 0.803 nan 8.270 nan 0.000 0.455 114 T N 0.133 114.763 114.554 0.128 0.000 2.893 114 T HA 0.391 4.740 4.350 -0.000 0.000 0.279 114 T C 1.046 175.830 174.700 0.140 0.000 0.991 114 T CA -0.452 61.725 62.100 0.128 0.000 0.950 114 T CB 1.562 70.526 68.868 0.160 0.000 1.223 114 T HN 0.534 nan 8.240 nan 0.000 0.585 115 G N -0.746 108.135 108.800 0.135 0.000 3.189 115 G HA2 0.192 4.152 3.960 -0.000 0.000 0.225 115 G HA3 0.192 4.152 3.960 -0.000 0.000 0.225 115 G C 0.291 175.345 174.900 0.257 0.000 1.159 115 G CA -0.291 44.909 45.100 0.167 0.000 0.763 115 G HN 0.786 nan 8.290 nan 0.000 0.549 116 E N 0.481 120.813 120.200 0.221 0.000 2.606 116 E HA 0.038 4.388 4.350 -0.000 0.000 0.248 116 E C -0.518 176.261 176.600 0.299 0.000 1.005 116 E CA -0.166 56.364 56.400 0.216 0.000 0.946 116 E CB -0.112 29.691 29.700 0.172 0.000 0.928 116 E HN 0.091 nan 8.360 nan 0.000 0.494 117 F N 3.587 123.525 119.950 -0.020 0.000 2.983 117 F HA 0.197 4.724 4.527 0.000 0.000 0.307 117 F C 0.121 175.891 175.800 -0.051 0.000 1.218 117 F CA -0.165 57.813 58.000 -0.037 0.000 1.323 117 F CB 0.089 39.074 39.000 -0.025 0.000 0.989 117 F HN 0.303 nan 8.300 nan 0.000 0.509 118 T N -2.124 112.447 114.554 0.028 0.000 2.876 118 T HA 0.574 4.923 4.350 -0.000 0.000 0.289 118 T C -2.972 171.656 174.700 -0.120 0.000 1.014 118 T CA -2.869 59.214 62.100 -0.028 0.000 0.986 118 T CB 2.197 71.062 68.868 -0.005 0.000 1.021 118 T HN -0.234 nan 8.240 nan 0.000 0.458 119 P HA 0.079 nan 4.420 nan 0.000 0.263 119 P C -0.399 176.840 177.300 -0.101 0.000 1.175 119 P CA 0.334 63.329 63.100 -0.175 0.000 0.761 119 P CB -0.364 31.350 31.700 0.025 0.000 0.794 120 Y N -0.195 119.926 120.300 -0.297 0.000 3.617 120 Y HA -0.246 4.303 4.550 -0.000 0.000 0.215 120 Y C 0.970 176.632 175.900 -0.397 0.000 1.178 120 Y CA 0.537 58.420 58.100 -0.363 0.000 1.517 120 Y CB -2.484 35.763 38.460 -0.355 0.000 1.457 120 Y HN 0.411 nan 8.280 nan 0.000 0.615 121 A N 1.108 123.707 122.820 -0.369 0.000 3.056 121 A HA 0.563 4.882 4.320 -0.000 0.000 0.274 121 A C 0.083 177.144 177.584 -0.872 0.000 1.661 121 A CA -0.116 51.452 52.037 -0.782 0.000 1.363 121 A CB -0.509 18.085 19.000 -0.676 0.000 1.139 121 A HN 0.543 nan 8.150 nan 0.000 0.598 122 N N -0.279 118.080 118.700 -0.568 0.000 2.277 122 N HA 0.698 5.438 4.740 -0.000 0.000 0.286 122 N C -0.936 174.578 175.510 0.008 0.000 1.140 122 N CA -0.479 52.495 53.050 -0.127 0.000 0.799 122 N CB 2.188 40.670 38.487 -0.007 0.000 1.596 122 N HN 0.642 nan 8.380 nan 0.000 0.473 123 C N -0.839 118.698 119.300 0.395 0.000 3.239 123 C HA 0.685 5.145 4.460 -0.000 0.000 0.317 123 C C -1.333 173.909 174.990 0.419 0.000 1.310 123 C CA -0.980 58.277 59.018 0.398 0.000 1.371 123 C CB 0.096 28.038 27.740 0.337 0.000 1.714 123 C HN 0.761 nan 8.230 nan 0.000 0.473 124 I N 2.219 122.975 120.570 0.310 0.000 2.362 124 I HA 0.416 4.586 4.170 -0.000 0.000 0.289 124 I C -0.509 175.606 176.117 -0.004 0.000 0.994 124 I CA -0.444 60.923 61.300 0.112 0.000 1.158 124 I CB 1.422 39.426 38.000 0.007 0.000 1.315 124 I HN 0.551 nan 8.210 nan 0.000 0.451 125 L N 6.707 127.917 121.223 -0.022 0.000 2.264 125 L HA 0.409 4.749 4.340 -0.000 0.000 0.289 125 L C -0.050 176.792 176.870 -0.048 0.000 1.044 125 L CA -0.346 54.443 54.840 -0.085 0.000 0.807 125 L CB 1.178 43.215 42.059 -0.036 0.000 1.192 125 L HN 0.598 nan 8.230 nan 0.000 0.425 126 Q N 2.918 122.681 119.800 -0.063 0.000 2.314 126 Q HA 0.525 4.865 4.340 -0.000 0.000 0.259 126 Q C -0.349 175.654 176.000 0.005 0.000 0.951 126 Q CA -0.723 55.063 55.803 -0.027 0.000 0.909 126 Q CB 1.812 30.530 28.738 -0.034 0.000 1.236 126 Q HN 0.757 nan 8.270 nan 0.000 0.444 127 A N 3.388 126.227 122.820 0.031 0.000 2.546 127 A HA 0.426 4.746 4.320 -0.000 0.000 0.243 127 A C 0.516 178.154 177.584 0.090 0.000 1.063 127 A CA 0.613 52.681 52.037 0.051 0.000 0.757 127 A CB 0.205 19.238 19.000 0.054 0.000 0.991 127 A HN 0.920 nan 8.150 nan 0.000 0.503 128 G N -0.348 108.453 108.800 0.002 0.000 2.574 128 G HA2 0.522 4.481 3.960 -0.000 0.000 0.248 128 G HA3 0.522 4.481 3.960 -0.000 0.000 0.248 128 G C -0.383 174.306 174.900 -0.352 0.000 1.422 128 G CA 0.211 45.238 45.100 -0.121 0.000 1.051 128 G HN 1.550 nan 8.290 nan 0.000 0.560 129 V N -0.658 118.945 119.914 -0.519 0.000 2.888 129 V HA 0.394 4.514 4.120 -0.000 0.000 0.309 129 V C 0.398 176.241 176.094 -0.418 0.000 1.114 129 V CA -0.722 61.214 62.300 -0.607 0.000 0.940 129 V CB 1.957 33.160 31.823 -1.034 0.000 1.021 129 V HN 0.620 nan 8.190 nan 0.000 0.426 130 L N 5.625 126.670 121.223 -0.297 0.000 2.610 130 L HA 0.230 4.569 4.340 -0.000 0.000 0.232 130 L C 0.213 177.116 176.870 0.055 0.000 1.149 130 L CA 0.823 55.629 54.840 -0.058 0.000 0.872 130 L CB -0.561 41.557 42.059 0.098 0.000 0.992 130 L HN 0.737 nan 8.230 nan 0.000 0.447 131 F N 0.000 119.913 119.950 -0.061 0.000 2.286 131 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 131 F CA 0.000 57.976 58.000 -0.041 0.000 1.383 131 F CB 0.000 38.984 39.000 -0.026 0.000 1.145 131 F HN 0.000 nan 8.300 nan 0.000 0.574