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 1ogc_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 0.000 176.265 176.300 -0.058 0.000 1.140 1 M CA 0.000 55.275 55.300 -0.042 0.000 0.988 1 M CB 0.000 32.576 32.600 -0.041 0.000 1.302 2 K N 1.767 122.133 120.400 -0.057 0.000 2.416 2 K HA 0.153 4.473 4.320 -0.000 0.000 0.283 2 K C 0.377 176.904 176.600 -0.121 0.000 1.037 2 K CA 0.333 56.577 56.287 -0.072 0.000 0.995 2 K CB 0.822 33.297 32.500 -0.042 0.000 0.938 2 K HN 0.541 nan 8.250 nan 0.000 0.475 3 K N 2.170 122.433 120.400 -0.229 0.000 2.137 3 K HA -0.013 4.307 4.320 -0.000 0.000 0.202 3 K C 0.393 176.725 176.600 -0.446 0.000 1.052 3 K CA 0.831 56.870 56.287 -0.413 0.000 0.961 3 K CB 0.097 32.179 32.500 -0.696 0.000 0.741 3 K HN 0.592 nan 8.250 nan 0.000 0.452 4 H N -1.156 117.915 119.070 0.002 0.000 2.797 4 H HA 0.465 5.021 4.556 -0.000 0.000 0.362 4 H C 0.585 175.916 175.328 0.006 0.000 1.183 4 H CA -0.070 55.980 56.048 0.004 0.000 1.197 4 H CB 1.406 31.172 29.762 0.006 0.000 1.835 4 H HN 0.325 nan 8.280 nan 0.000 0.567 5 G N 0.129 109.020 108.800 0.152 0.000 2.728 5 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.294 5 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.294 5 G C -0.332 174.600 174.900 0.053 0.000 1.342 5 G CA -0.385 44.765 45.100 0.083 0.000 0.866 5 G HN 0.706 nan 8.290 nan 0.000 0.534 6 I N 0.265 120.860 120.570 0.042 0.000 2.710 6 I HA 0.167 4.337 4.170 -0.000 0.000 0.286 6 I C 1.899 178.027 176.117 0.018 0.000 1.181 6 I CA -0.221 61.098 61.300 0.031 0.000 1.430 6 I CB 0.752 38.773 38.000 0.034 0.000 1.367 6 I HN 0.747 nan 8.210 nan 0.000 0.577 7 L N 7.592 128.822 121.223 0.012 0.000 2.109 7 L HA -0.033 4.307 4.340 -0.000 0.000 0.207 7 L C 1.214 178.073 176.870 -0.018 0.000 1.086 7 L CA 1.289 56.128 54.840 -0.003 0.000 0.760 7 L CB -0.625 41.433 42.059 -0.001 0.000 0.910 7 L HN 0.662 nan 8.230 nan 0.000 0.437 8 N N -0.252 118.441 118.700 -0.011 0.000 2.452 8 N HA -0.088 4.652 4.740 -0.000 0.000 0.266 8 N C 1.268 176.741 175.510 -0.062 0.000 1.209 8 N CA 0.704 53.734 53.050 -0.033 0.000 0.929 8 N CB 1.114 39.608 38.487 0.011 0.000 1.063 8 N HN 0.454 nan 8.380 nan 0.000 0.472 9 S N 4.123 119.730 115.700 -0.154 0.000 2.368 9 S HA -0.170 4.300 4.470 -0.000 0.000 0.225 9 S C 1.452 175.980 174.600 -0.120 0.000 1.030 9 S CA 0.863 58.964 58.200 -0.165 0.000 0.999 9 S CB -0.420 62.641 63.200 -0.232 0.000 0.844 9 S HN 0.679 nan 8.310 nan 0.000 0.459 10 H N 1.848 120.928 119.070 0.017 0.000 2.321 10 H HA 0.137 4.693 4.556 -0.000 0.000 0.300 10 H C 2.269 177.609 175.328 0.020 0.000 1.087 10 H CA 1.435 57.494 56.048 0.018 0.000 1.319 10 H CB -0.672 29.102 29.762 0.019 0.000 1.379 10 H HN 0.360 nan 8.280 nan 0.000 0.501 11 L N 0.271 121.574 121.223 0.133 0.000 2.093 11 L HA -0.103 4.237 4.340 -0.000 0.000 0.208 11 L C 2.841 179.747 176.870 0.060 0.000 1.085 11 L CA 0.782 55.675 54.840 0.087 0.000 0.755 11 L CB -0.483 41.619 42.059 0.072 0.000 0.904 11 L HN 0.219 nan 8.230 nan 0.000 0.435 12 A N 0.367 123.212 122.820 0.042 0.000 1.902 12 A HA -0.230 4.090 4.320 -0.000 0.000 0.217 12 A C 2.293 179.901 177.584 0.039 0.000 1.181 12 A CA 1.700 53.757 52.037 0.033 0.000 0.623 12 A CB -0.318 18.692 19.000 0.016 0.000 0.818 12 A HN 0.338 nan 8.150 nan 0.000 0.443 13 K N -0.560 119.867 120.400 0.045 0.000 2.148 13 K HA -0.044 4.275 4.320 -0.000 0.000 0.204 13 K C 1.702 178.330 176.600 0.045 0.000 1.050 13 K CA 1.147 57.461 56.287 0.046 0.000 0.942 13 K CB -0.218 32.316 32.500 0.057 0.000 0.724 13 K HN 0.383 nan 8.250 nan 0.000 0.446 14 I N 1.280 121.880 120.570 0.051 0.000 2.233 14 I HA -0.195 3.975 4.170 -0.000 0.000 0.243 14 I C 2.209 178.350 176.117 0.039 0.000 1.093 14 I CA 1.353 62.679 61.300 0.043 0.000 1.380 14 I CB -0.932 37.096 38.000 0.046 0.000 1.067 14 I HN 0.155 nan 8.210 nan 0.000 0.413 15 L N 0.720 121.968 121.223 0.043 0.000 2.083 15 L HA -0.173 4.167 4.340 -0.000 0.000 0.209 15 L C 2.788 179.683 176.870 0.041 0.000 1.083 15 L CA 1.240 56.105 54.840 0.042 0.000 0.752 15 L CB -0.746 41.340 42.059 0.044 0.000 0.899 15 L HN 0.180 nan 8.230 nan 0.000 0.433 16 A N -0.313 122.531 122.820 0.040 0.000 1.940 16 A HA -0.234 4.085 4.320 -0.000 0.000 0.219 16 A C 1.820 179.428 177.584 0.038 0.000 1.176 16 A CA 2.026 54.087 52.037 0.039 0.000 0.631 16 A CB -0.388 18.633 19.000 0.035 0.000 0.814 16 A HN 0.362 nan 8.150 nan 0.000 0.446 17 D N -0.612 119.809 120.400 0.035 0.000 2.340 17 D HA 0.152 4.792 4.640 -0.000 0.000 0.220 17 D C 0.295 176.615 176.300 0.034 0.000 1.039 17 D CA 0.002 54.022 54.000 0.033 0.000 0.866 17 D CB -0.087 40.729 40.800 0.027 0.000 0.913 17 D HN 0.375 nan 8.370 nan 0.000 0.523 18 L N 0.975 122.219 121.223 0.036 0.000 2.499 18 L HA 0.209 4.549 4.340 -0.000 0.000 0.273 18 L C 1.191 178.089 176.870 0.046 0.000 1.195 18 L CA 0.035 54.896 54.840 0.035 0.000 0.882 18 L CB 0.663 42.743 42.059 0.035 0.000 1.133 18 L HN -0.084 nan 8.230 nan 0.000 0.483 19 G N 1.160 109.986 108.800 0.044 0.000 2.600 19 G HA2 0.222 4.182 3.960 -0.000 0.000 0.303 19 G HA3 0.222 4.182 3.960 -0.000 0.000 0.303 19 G C -1.048 173.899 174.900 0.078 0.000 1.253 19 G CA -0.580 44.560 45.100 0.066 0.000 0.974 19 G HN 0.700 nan 8.290 nan 0.000 0.483 20 H N -0.095 118.958 119.070 -0.027 0.000 3.157 20 H HA 0.069 4.625 4.556 -0.000 0.000 0.299 20 H C 1.433 176.736 175.328 -0.041 0.000 0.961 20 H CA 1.869 57.886 56.048 -0.053 0.000 1.428 20 H CB 0.374 30.087 29.762 -0.082 0.000 1.459 20 H HN 1.010 nan 8.280 nan 0.000 0.566 21 T N 0.632 115.000 114.554 -0.309 0.000 5.686 21 T HA -0.209 4.141 4.350 -0.000 0.000 0.270 21 T C -0.027 174.587 174.700 -0.144 0.000 2.206 21 T CA 0.784 62.701 62.100 -0.305 0.000 3.748 21 T CB -1.612 67.028 68.868 -0.381 0.000 0.697 21 T HN 0.640 nan 8.240 nan 0.000 1.085 22 D N 2.387 122.738 120.400 -0.081 0.000 2.399 22 D HA 0.517 5.157 4.640 -0.000 0.000 0.241 22 D C 0.447 176.716 176.300 -0.053 0.000 1.133 22 D CA 0.275 54.243 54.000 -0.053 0.000 0.890 22 D CB 0.845 41.633 40.800 -0.021 0.000 1.201 22 D HN 0.633 nan 8.370 nan 0.000 0.432 23 K N 1.128 121.496 120.400 -0.054 0.000 2.318 23 K HA 0.666 4.986 4.320 -0.000 0.000 0.249 23 K C -0.239 176.338 176.600 -0.039 0.000 0.942 23 K CA -0.796 55.458 56.287 -0.056 0.000 0.808 23 K CB 2.087 34.537 32.500 -0.083 0.000 1.189 23 K HN 0.421 nan 8.250 nan 0.000 0.428 24 I N -1.904 118.651 120.570 -0.026 0.000 2.828 24 I HA 0.628 4.798 4.170 -0.000 0.000 0.302 24 I C -0.947 175.176 176.117 0.010 0.000 1.101 24 I CA -1.285 60.013 61.300 -0.003 0.000 1.031 24 I CB 2.019 40.030 38.000 0.018 0.000 1.231 24 I HN 0.172 nan 8.210 nan 0.000 0.427 25 V N 5.101 125.034 119.914 0.032 0.000 2.555 25 V HA 0.512 4.632 4.120 -0.000 0.000 0.302 25 V C -0.045 176.129 176.094 0.134 0.000 1.038 25 V CA -0.485 61.865 62.300 0.083 0.000 0.887 25 V CB 1.892 33.748 31.823 0.056 0.000 0.991 25 V HN 0.536 nan 8.190 nan 0.000 0.434 26 I N 3.722 124.419 120.570 0.211 0.000 2.354 26 I HA 0.780 4.950 4.170 -0.000 0.000 0.292 26 I C 0.212 176.532 176.117 0.339 0.000 0.989 26 I CA -0.325 61.119 61.300 0.241 0.000 1.188 26 I CB 1.698 39.832 38.000 0.223 0.000 1.342 26 I HN 0.739 nan 8.210 nan 0.000 0.457 27 A N 4.510 127.490 122.820 0.266 0.000 2.469 27 A HA 0.674 4.994 4.320 -0.000 0.000 0.299 27 A C -0.978 176.708 177.584 0.171 0.000 1.098 27 A CA -0.762 51.407 52.037 0.222 0.000 0.737 27 A CB 1.385 20.484 19.000 0.164 0.000 1.312 27 A HN 0.762 nan 8.150 nan 0.000 0.414 28 D N 0.422 120.866 120.400 0.073 0.000 2.414 28 D HA 0.435 5.075 4.640 -0.000 0.000 0.251 28 D C 1.085 177.387 176.300 0.003 0.000 1.252 28 D CA 0.167 54.179 54.000 0.019 0.000 0.999 28 D CB 0.571 41.312 40.800 -0.099 0.000 1.093 28 D HN 0.537 nan 8.370 nan 0.000 0.515 29 A N -0.719 122.076 122.820 -0.040 0.000 2.172 29 A HA 0.160 4.480 4.320 -0.000 0.000 0.216 29 A C 1.898 179.395 177.584 -0.145 0.000 1.154 29 A CA 1.296 53.292 52.037 -0.069 0.000 0.701 29 A CB -1.046 17.908 19.000 -0.077 0.000 0.789 29 A HN 0.658 nan 8.150 nan 0.000 0.465 30 G N -1.252 107.439 108.800 -0.182 0.000 2.833 30 G HA2 0.333 4.293 3.960 -0.000 0.000 0.210 30 G HA3 0.333 4.293 3.960 -0.000 0.000 0.210 30 G C 0.441 175.294 174.900 -0.079 0.000 1.139 30 G CA -0.135 44.867 45.100 -0.164 0.000 0.771 30 G HN 0.382 nan 8.290 nan 0.000 0.535 31 L N 3.158 124.361 121.223 -0.033 0.000 2.578 31 L HA 0.249 4.589 4.340 -0.000 0.000 0.279 31 L C -1.544 175.343 176.870 0.029 0.000 1.227 31 L CA -1.167 53.695 54.840 0.037 0.000 0.900 31 L CB 0.198 42.317 42.059 0.101 0.000 1.144 31 L HN -0.005 nan 8.230 nan 0.000 0.496 32 P HA 0.144 nan 4.420 nan 0.000 0.279 32 P C -1.255 176.054 177.300 0.015 0.000 1.239 32 P CA -0.355 62.753 63.100 0.015 0.000 0.789 32 P CB 1.338 33.045 31.700 0.011 0.000 0.933 33 V N 5.153 125.070 119.914 0.006 0.000 2.370 33 V HA 0.238 4.358 4.120 -0.000 0.000 0.279 33 V C -1.859 174.229 176.094 -0.011 0.000 1.029 33 V CA -1.584 60.716 62.300 -0.000 0.000 0.870 33 V CB 0.670 32.493 31.823 0.001 0.000 0.984 33 V HN 0.585 nan 8.190 nan 0.000 0.451 34 P HA 0.109 nan 4.420 nan 0.000 0.267 34 P C -0.503 176.785 177.300 -0.021 0.000 1.200 34 P CA -0.282 62.804 63.100 -0.025 0.000 0.772 34 P CB 0.348 32.025 31.700 -0.038 0.000 0.855 35 D N 1.104 121.493 120.400 -0.019 0.000 2.458 35 D HA 0.270 4.910 4.640 -0.000 0.000 0.243 35 D C 1.552 177.841 176.300 -0.018 0.000 1.146 35 D CA 1.664 55.655 54.000 -0.016 0.000 0.877 35 D CB 0.293 41.084 40.800 -0.014 0.000 1.176 35 D HN 0.662 nan 8.370 nan 0.000 0.461 36 G N 1.138 109.928 108.800 -0.016 0.000 2.194 36 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.236 36 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.236 36 G C 0.201 175.090 174.900 -0.018 0.000 0.987 36 G CA 0.048 45.138 45.100 -0.017 0.000 0.635 36 G HN 0.506 nan 8.290 nan 0.000 0.520 37 V N 1.956 121.859 119.914 -0.020 0.000 2.427 37 V HA 0.649 4.769 4.120 -0.000 0.000 0.286 37 V C 0.735 176.819 176.094 -0.017 0.000 1.034 37 V CA -0.734 61.554 62.300 -0.020 0.000 0.893 37 V CB 1.607 33.415 31.823 -0.026 0.000 0.982 37 V HN 0.519 nan 8.190 nan 0.000 0.452 38 L N 5.358 126.572 121.223 -0.015 0.000 2.499 38 L HA 0.262 4.601 4.340 -0.000 0.000 0.273 38 L C 0.153 177.014 176.870 -0.015 0.000 1.195 38 L CA 0.673 55.503 54.840 -0.017 0.000 0.882 38 L CB 0.168 42.219 42.059 -0.013 0.000 1.133 38 L HN 0.724 nan 8.230 nan 0.000 0.483 39 K N 6.309 126.695 120.400 -0.024 0.000 2.358 39 K HA 0.508 4.828 4.320 -0.000 0.000 0.260 39 K C -1.377 175.201 176.600 -0.038 0.000 0.956 39 K CA -0.510 55.766 56.287 -0.018 0.000 0.834 39 K CB 0.745 33.237 32.500 -0.014 0.000 1.102 39 K HN 0.714 nan 8.250 nan 0.000 0.431 40 I N 3.544 124.103 120.570 -0.019 0.000 2.354 40 I HA 0.140 4.310 4.170 -0.000 0.000 0.286 40 I C -0.639 175.486 176.117 0.012 0.000 1.007 40 I CA -0.765 60.517 61.300 -0.030 0.000 1.167 40 I CB 1.524 39.532 38.000 0.012 0.000 1.320 40 I HN 0.560 nan 8.210 nan 0.000 0.458 41 D N 7.167 127.570 120.400 0.005 0.000 2.373 41 D HA 0.308 4.948 4.640 -0.000 0.000 0.227 41 D C 0.485 176.819 176.300 0.056 0.000 1.091 41 D CA -0.182 53.839 54.000 0.034 0.000 0.840 41 D CB 1.444 42.259 40.800 0.024 0.000 1.060 41 D HN 0.449 nan 8.370 nan 0.000 0.502 42 L N 2.165 123.430 121.223 0.069 0.000 2.585 42 L HA 0.073 4.413 4.340 -0.000 0.000 0.226 42 L C 1.216 178.125 176.870 0.065 0.000 1.113 42 L CA -0.153 54.730 54.840 0.072 0.000 0.876 42 L CB -0.212 41.891 42.059 0.073 0.000 1.072 42 L HN 0.302 nan 8.230 nan 0.000 0.468 43 S N 0.151 115.893 115.700 0.070 0.000 2.558 43 S HA 0.045 4.515 4.470 -0.000 0.000 0.287 43 S C 0.495 175.127 174.600 0.053 0.000 1.321 43 S CA -0.253 57.990 58.200 0.072 0.000 1.048 43 S CB 1.539 64.797 63.200 0.097 0.000 0.844 43 S HN 0.168 nan 8.310 nan 0.000 0.512 44 L N 1.425 122.671 121.223 0.039 0.000 2.663 44 L HA 0.513 4.853 4.340 -0.000 0.000 0.218 44 L C 0.228 177.101 176.870 0.006 0.000 1.043 44 L CA 1.067 55.920 54.840 0.022 0.000 0.876 44 L CB -0.226 41.841 42.059 0.013 0.000 1.263 44 L HN 1.057 nan 8.230 nan 0.000 0.486 45 K N -1.868 118.525 120.400 -0.013 0.000 2.615 45 K HA 0.455 4.775 4.320 -0.000 0.000 0.291 45 K C -2.874 173.647 176.600 -0.131 0.000 1.017 45 K CA -1.754 54.494 56.287 -0.065 0.000 0.882 45 K CB 0.561 33.017 32.500 -0.074 0.000 1.522 45 K HN -0.375 nan 8.250 nan 0.000 0.412 46 P HA -0.022 nan 4.420 nan 0.000 0.258 46 P C 0.541 177.677 177.300 -0.275 0.000 1.172 46 P CA 2.127 64.855 63.100 -0.620 0.000 0.762 46 P CB 0.293 31.358 31.700 -1.059 0.000 0.764 47 G N 2.486 111.218 108.800 -0.112 0.000 2.199 47 G HA2 -0.223 3.736 3.960 -0.000 0.000 0.254 47 G HA3 -0.223 3.736 3.960 -0.000 0.000 0.254 47 G C -0.186 174.709 174.900 -0.007 0.000 0.982 47 G CA -0.342 44.739 45.100 -0.031 0.000 0.632 47 G HN 0.492 nan 8.290 nan 0.000 0.529 48 L N 1.951 123.169 121.223 -0.007 0.000 2.406 48 L HA 0.447 4.787 4.340 -0.000 0.000 0.270 48 L C -2.284 174.604 176.870 0.030 0.000 0.982 48 L CA -2.087 52.757 54.840 0.006 0.000 0.843 48 L CB 2.702 44.754 42.059 -0.010 0.000 1.225 48 L HN -0.051 nan 8.230 nan 0.000 0.412 49 P HA 0.314 nan 4.420 nan 0.000 0.278 49 P C -0.736 176.596 177.300 0.053 0.000 1.258 49 P CA -0.426 62.695 63.100 0.035 0.000 0.811 49 P CB 1.833 33.553 31.700 0.034 0.000 1.063 50 A N 1.337 124.177 122.820 0.034 0.000 2.304 50 A HA 0.222 4.541 4.320 -0.000 0.000 0.271 50 A C 0.970 178.600 177.584 0.077 0.000 1.091 50 A CA -0.459 51.609 52.037 0.052 0.000 0.812 50 A CB -0.529 18.472 19.000 0.001 0.000 1.056 50 A HN 0.599 nan 8.150 nan 0.000 0.489 51 F N 0.355 120.281 119.950 -0.039 0.000 2.091 51 F HA -0.235 4.293 4.527 0.000 0.000 0.299 51 F C 2.324 178.071 175.800 -0.089 0.000 1.103 51 F CA 2.642 60.627 58.000 -0.025 0.000 1.228 51 F CB -0.331 38.659 39.000 -0.016 0.000 0.984 51 F HN 0.766 nan 8.300 nan 0.000 0.477 52 Q N -0.108 119.524 119.800 -0.280 0.000 2.061 52 Q HA -0.242 4.098 4.340 -0.000 0.000 0.204 52 Q C 1.860 177.655 176.000 -0.340 0.000 0.984 52 Q CA 2.029 57.366 55.803 -0.778 0.000 0.846 52 Q CB -0.384 27.721 28.738 -1.055 0.000 0.902 52 Q HN 0.442 nan 8.270 nan 0.000 0.421 53 D N -0.431 119.864 120.400 -0.175 0.000 2.097 53 D HA -0.123 4.517 4.640 -0.000 0.000 0.195 53 D C 1.892 178.171 176.300 -0.035 0.000 0.989 53 D CA 1.661 55.624 54.000 -0.061 0.000 0.827 53 D CB -0.337 40.442 40.800 -0.034 0.000 0.966 53 D HN 0.164 nan 8.370 nan 0.000 0.456 54 T N 0.213 114.734 114.554 -0.056 0.000 2.708 54 T HA -0.126 4.224 4.350 -0.000 0.000 0.266 54 T C 2.026 176.701 174.700 -0.041 0.000 1.037 54 T CA 1.501 63.582 62.100 -0.032 0.000 1.146 54 T CB -0.446 68.415 68.868 -0.013 0.000 0.865 54 T HN 0.197 nan 8.240 nan 0.000 0.435 55 A N 1.390 124.132 122.820 -0.131 0.000 1.933 55 A HA 0.161 4.481 4.320 -0.000 0.000 0.218 55 A C 2.621 180.248 177.584 0.072 0.000 1.175 55 A CA 1.800 53.812 52.037 -0.042 0.000 0.628 55 A CB -1.029 17.882 19.000 -0.148 0.000 0.814 55 A HN 0.511 nan 8.150 nan 0.000 0.444 56 A N -0.550 122.326 122.820 0.094 0.000 1.873 56 A HA 0.013 4.333 4.320 -0.000 0.000 0.215 56 A C 2.226 179.822 177.584 0.020 0.000 1.186 56 A CA 1.742 53.818 52.037 0.066 0.000 0.616 56 A CB -0.928 18.151 19.000 0.133 0.000 0.823 56 A HN 0.378 nan 8.150 nan 0.000 0.442 57 V N 0.187 120.118 119.914 0.028 0.000 2.295 57 V HA -0.213 3.906 4.120 -0.000 0.000 0.246 57 V C 2.527 178.642 176.094 0.036 0.000 1.049 57 V CA 1.596 63.911 62.300 0.026 0.000 1.024 57 V CB -0.673 31.165 31.823 0.026 0.000 0.648 57 V HN 0.489 nan 8.190 nan 0.000 0.447 58 L N 0.113 121.367 121.223 0.052 0.000 2.083 58 L HA -0.127 4.213 4.340 -0.000 0.000 0.209 58 L C 2.692 179.619 176.870 0.096 0.000 1.083 58 L CA 2.394 57.279 54.840 0.075 0.000 0.752 58 L CB -1.627 40.487 42.059 0.092 0.000 0.899 58 L HN 0.404 nan 8.230 nan 0.000 0.433 59 A N -0.342 122.539 122.820 0.101 0.000 1.972 59 A HA -0.232 4.088 4.320 -0.000 0.000 0.219 59 A C 2.210 179.810 177.584 0.027 0.000 1.169 59 A CA 1.747 53.836 52.037 0.088 0.000 0.635 59 A CB -0.356 18.553 19.000 -0.151 0.000 0.810 59 A HN 0.433 nan 8.150 nan 0.000 0.446 60 E N -0.138 120.066 120.200 0.007 0.000 2.285 60 E HA -0.077 4.273 4.350 -0.000 0.000 0.194 60 E C 1.449 178.062 176.600 0.021 0.000 0.997 60 E CA 1.136 57.537 56.400 0.002 0.000 0.845 60 E CB 0.002 29.700 29.700 -0.003 0.000 0.782 60 E HN 0.497 nan 8.360 nan 0.000 0.491 61 E N -0.448 119.774 120.200 0.036 0.000 2.489 61 E HA 0.169 4.519 4.350 -0.000 0.000 0.204 61 E C 0.140 176.768 176.600 0.047 0.000 1.006 61 E CA 0.053 56.477 56.400 0.040 0.000 0.936 61 E CB 0.576 30.301 29.700 0.042 0.000 1.002 61 E HN 0.311 nan 8.360 nan 0.000 0.488 62 M N 0.346 119.980 119.600 0.058 0.000 2.457 62 M HA 0.545 5.025 4.480 -0.000 0.000 0.300 62 M C -1.497 174.845 176.300 0.069 0.000 1.141 62 M CA -0.710 54.627 55.300 0.062 0.000 0.901 62 M CB 2.147 34.787 32.600 0.067 0.000 1.687 62 M HN -0.124 nan 8.290 nan 0.000 0.449 63 A N 4.447 127.300 122.820 0.055 0.000 2.350 63 A HA 0.560 4.880 4.320 -0.000 0.000 0.293 63 A C -0.862 176.756 177.584 0.057 0.000 1.231 63 A CA -0.453 51.615 52.037 0.051 0.000 0.883 63 A CB -0.190 18.827 19.000 0.029 0.000 1.133 63 A HN 0.624 nan 8.150 nan 0.000 0.533 64 V N 3.819 123.781 119.914 0.080 0.000 2.398 64 V HA 0.234 4.354 4.120 -0.000 0.000 0.286 64 V C 1.048 177.164 176.094 0.038 0.000 1.026 64 V CA 0.070 62.402 62.300 0.053 0.000 0.868 64 V CB 1.172 33.040 31.823 0.074 0.000 0.982 64 V HN 1.105 nan 8.190 nan 0.000 0.443 65 E N 3.750 123.957 120.200 0.011 0.000 2.415 65 E HA 0.208 4.558 4.350 -0.000 0.000 0.197 65 E C 0.505 177.093 176.600 -0.020 0.000 1.007 65 E CA -0.091 56.318 56.400 0.014 0.000 0.890 65 E CB 0.933 30.661 29.700 0.047 0.000 0.891 65 E HN 0.555 nan 8.360 nan 0.000 0.496 66 K N 0.496 120.855 120.400 -0.068 0.000 2.562 66 K HA 0.391 4.710 4.320 -0.000 0.000 0.267 66 K C -1.996 174.490 176.600 -0.190 0.000 0.938 66 K CA -0.736 55.487 56.287 -0.105 0.000 0.840 66 K CB 2.617 35.069 32.500 -0.080 0.000 1.390 66 K HN -0.017 nan 8.250 nan 0.000 0.428 67 V N 4.504 124.280 119.914 -0.231 0.000 2.604 67 V HA 0.567 4.687 4.120 -0.000 0.000 0.305 67 V C -0.476 175.503 176.094 -0.191 0.000 1.043 67 V CA -0.776 61.345 62.300 -0.300 0.000 0.888 67 V CB 1.660 33.185 31.823 -0.496 0.000 0.995 67 V HN 0.634 nan 8.190 nan 0.000 0.429 68 I N 3.274 123.784 120.570 -0.099 0.000 2.509 68 I HA 0.887 5.057 4.170 -0.000 0.000 0.293 68 I C 0.015 176.202 176.117 0.117 0.000 1.020 68 I CA -0.531 60.758 61.300 -0.018 0.000 1.088 68 I CB 2.039 40.065 38.000 0.043 0.000 1.267 68 I HN 0.756 nan 8.210 nan 0.000 0.430 69 A N 3.911 126.721 122.820 -0.016 0.000 2.594 69 A HA 0.903 5.223 4.320 -0.000 0.000 0.291 69 A C -1.024 176.540 177.584 -0.034 0.000 1.105 69 A CA -0.704 51.288 52.037 -0.076 0.000 0.694 69 A CB 1.575 20.502 19.000 -0.121 0.000 1.291 69 A HN 0.777 nan 8.150 nan 0.000 0.410 70 A N 0.292 122.999 122.820 -0.188 0.000 2.366 70 A HA 0.581 4.901 4.320 -0.000 0.000 0.272 70 A C 1.342 178.979 177.584 0.088 0.000 1.135 70 A CA 0.311 52.333 52.037 -0.026 0.000 0.804 70 A CB 0.098 19.062 19.000 -0.060 0.000 1.064 70 A HN 2.247 nan 8.150 nan 0.000 0.499 71 A N 2.195 125.079 122.820 0.107 0.000 1.948 71 A HA -0.178 4.141 4.320 -0.000 0.000 0.220 71 A C 1.629 179.102 177.584 -0.186 0.000 1.177 71 A CA 2.231 54.260 52.037 -0.014 0.000 0.636 71 A CB -0.543 18.434 19.000 -0.039 0.000 0.815 71 A HN 0.873 nan 8.150 nan 0.000 0.449 72 E N -0.413 119.597 120.200 -0.318 0.000 2.273 72 E HA -0.157 4.193 4.350 -0.000 0.000 0.198 72 E C 1.636 177.923 176.600 -0.522 0.000 1.002 72 E CA 0.813 56.842 56.400 -0.619 0.000 0.828 72 E CB -0.418 28.431 29.700 -1.417 0.000 0.747 72 E HN 0.754 nan 8.360 nan 0.000 0.491 73 I N 0.531 120.931 120.570 -0.283 0.000 2.394 73 I HA -0.308 3.862 4.170 -0.000 0.000 0.251 73 I C 1.462 177.529 176.117 -0.084 0.000 1.136 73 I CA 1.226 62.464 61.300 -0.103 0.000 1.425 73 I CB 0.085 38.089 38.000 0.006 0.000 1.079 73 I HN 0.053 nan 8.210 nan 0.000 0.425 74 K N 0.536 120.855 120.400 -0.135 0.000 2.283 74 K HA -0.088 4.232 4.320 -0.000 0.000 0.202 74 K C 1.901 178.432 176.600 -0.114 0.000 1.048 74 K CA 1.184 57.387 56.287 -0.139 0.000 0.948 74 K CB -0.051 32.300 32.500 -0.248 0.000 0.742 74 K HN 0.402 nan 8.250 nan 0.000 0.458 75 A N 0.398 123.135 122.820 -0.138 0.000 1.901 75 A HA 0.027 4.347 4.320 -0.000 0.000 0.210 75 A C 1.784 179.327 177.584 -0.069 0.000 1.208 75 A CA 0.817 52.789 52.037 -0.109 0.000 0.644 75 A CB 0.140 19.058 19.000 -0.137 0.000 0.863 75 A HN 0.115 nan 8.150 nan 0.000 0.454 76 S N -0.651 115.010 115.700 -0.064 0.000 2.557 76 S HA 0.200 4.670 4.470 -0.000 0.000 0.223 76 S C 0.357 174.970 174.600 0.023 0.000 0.969 76 S CA -0.065 58.138 58.200 0.006 0.000 0.927 76 S CB -0.286 62.967 63.200 0.089 0.000 0.806 76 S HN 0.646 nan 8.310 nan 0.000 0.489 77 N N 0.935 119.638 118.700 0.004 0.000 2.658 77 N HA 0.087 4.827 4.740 -0.000 0.000 0.238 77 N C 0.598 176.119 175.510 0.018 0.000 1.495 77 N CA 0.124 53.180 53.050 0.010 0.000 0.883 77 N CB 0.248 38.735 38.487 0.001 0.000 1.463 77 N HN -0.053 nan 8.380 nan 0.000 0.531 78 Q N 0.547 120.357 119.800 0.016 0.000 2.135 78 Q HA -0.178 4.162 4.340 -0.000 0.000 0.204 78 Q C 1.410 177.449 176.000 0.065 0.000 0.981 78 Q CA 1.830 57.651 55.803 0.029 0.000 0.856 78 Q CB 0.194 28.941 28.738 0.015 0.000 0.902 78 Q HN 0.448 nan 8.270 nan 0.000 0.425 79 E N 0.273 120.510 120.200 0.063 0.000 2.033 79 E HA -0.195 4.155 4.350 -0.000 0.000 0.199 79 E C 1.734 178.424 176.600 0.150 0.000 1.011 79 E CA 1.388 57.842 56.400 0.089 0.000 0.815 79 E CB -0.503 29.234 29.700 0.061 0.000 0.755 79 E HN 0.515 nan 8.360 nan 0.000 0.451 80 N N 0.631 119.415 118.700 0.139 0.000 2.309 80 N HA -0.072 4.668 4.740 -0.000 0.000 0.182 80 N C 1.714 177.418 175.510 0.324 0.000 1.018 80 N CA 1.005 54.200 53.050 0.240 0.000 0.876 80 N CB -0.118 38.443 38.487 0.123 0.000 0.972 80 N HN 0.125 nan 8.380 nan 0.000 0.434 81 A N 1.638 124.583 122.820 0.209 0.000 1.898 81 A HA -0.117 4.203 4.320 -0.000 0.000 0.216 81 A C 2.199 179.925 177.584 0.238 0.000 1.181 81 A CA 1.193 53.362 52.037 0.220 0.000 0.620 81 A CB -0.232 18.841 19.000 0.123 0.000 0.819 81 A HN 0.196 nan 8.150 nan 0.000 0.442 82 K N -1.532 118.988 120.400 0.200 0.000 2.025 82 K HA -0.078 4.242 4.320 -0.000 0.000 0.207 82 K C 1.812 178.533 176.600 0.201 0.000 1.049 82 K CA 1.425 57.813 56.287 0.169 0.000 0.933 82 K CB -0.371 32.208 32.500 0.131 0.000 0.714 82 K HN 0.493 nan 8.250 nan 0.000 0.438 83 F N 1.949 121.972 119.950 0.121 0.000 2.091 83 F HA -0.267 4.259 4.527 -0.000 0.000 0.299 83 F C 1.980 177.861 175.800 0.135 0.000 1.103 83 F CA 1.184 59.251 58.000 0.112 0.000 1.228 83 F CB -0.268 38.813 39.000 0.136 0.000 0.984 83 F HN -0.096 nan 8.300 nan 0.000 0.477 84 L N 0.802 122.230 121.223 0.340 0.000 2.017 84 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 84 L C 2.399 179.395 176.870 0.210 0.000 1.073 84 L CA 1.859 56.895 54.840 0.326 0.000 0.745 84 L CB -0.932 41.400 42.059 0.456 0.000 0.894 84 L HN 0.159 nan 8.230 nan 0.000 0.432 85 E N -0.532 119.774 120.200 0.177 0.000 2.110 85 E HA -0.201 4.149 4.350 -0.000 0.000 0.193 85 E C 1.916 178.543 176.600 0.044 0.000 0.988 85 E CA 1.474 57.957 56.400 0.139 0.000 0.804 85 E CB -0.329 29.458 29.700 0.146 0.000 0.745 85 E HN 0.701 nan 8.360 nan 0.000 0.458 86 N N 0.570 119.246 118.700 -0.041 0.000 2.109 86 N HA -0.120 4.620 4.740 -0.000 0.000 0.188 86 N C 1.969 177.333 175.510 -0.244 0.000 1.034 86 N CA 0.366 53.344 53.050 -0.120 0.000 0.846 86 N CB -0.090 38.318 38.487 -0.131 0.000 1.010 86 N HN -0.030 nan 8.380 nan 0.000 0.425 87 L N 0.487 121.427 121.223 -0.472 0.000 2.042 87 L HA -0.081 4.259 4.340 -0.000 0.000 0.210 87 L C 0.272 176.737 176.870 -0.675 0.000 1.076 87 L CA 1.756 56.167 54.840 -0.715 0.000 0.749 87 L CB -0.366 41.016 42.059 -1.129 0.000 0.893 87 L HN 0.101 nan 8.230 nan 0.000 0.432 88 F N -0.687 119.181 119.950 -0.137 0.000 2.975 88 F HA 0.215 4.742 4.527 0.000 0.000 0.311 88 F C 1.913 177.684 175.800 -0.049 0.000 1.239 88 F CA 0.221 58.176 58.000 -0.075 0.000 1.282 88 F CB -0.553 38.416 39.000 -0.051 0.000 1.071 88 F HN 0.075 nan 8.300 nan 0.000 0.516 89 S N -0.932 114.789 115.700 0.036 0.000 2.400 89 S HA -0.226 4.244 4.470 -0.000 0.000 0.232 89 S C 1.601 176.229 174.600 0.046 0.000 1.025 89 S CA 1.454 59.674 58.200 0.033 0.000 0.993 89 S CB -0.235 62.960 63.200 -0.009 0.000 0.808 89 S HN 0.581 nan 8.310 nan 0.000 0.478 90 E N 0.644 120.872 120.200 0.047 0.000 2.299 90 E HA 0.061 4.411 4.350 -0.000 0.000 0.193 90 E C 0.361 176.997 176.600 0.060 0.000 0.998 90 E CA 0.315 56.742 56.400 0.044 0.000 0.851 90 E CB 0.052 29.770 29.700 0.030 0.000 0.795 90 E HN 0.567 nan 8.360 nan 0.000 0.492 91 Q N 0.843 120.704 119.800 0.101 0.000 2.256 91 Q HA 0.140 4.480 4.340 -0.000 0.000 0.232 91 Q C -0.393 175.630 176.000 0.039 0.000 0.965 91 Q CA -0.091 55.756 55.803 0.074 0.000 0.908 91 Q CB 0.803 29.597 28.738 0.094 0.000 1.209 91 Q HN 0.027 nan 8.270 nan 0.000 0.489 92 E N 1.502 121.704 120.200 0.003 0.000 2.290 92 E HA 0.201 4.551 4.350 -0.000 0.000 0.277 92 E C -0.968 175.602 176.600 -0.050 0.000 1.035 92 E CA -0.071 56.322 56.400 -0.011 0.000 0.873 92 E CB 0.407 30.098 29.700 -0.015 0.000 1.029 92 E HN 0.474 nan 8.360 nan 0.000 0.419 93 I N 4.614 125.155 120.570 -0.047 0.000 2.382 93 I HA 0.223 4.393 4.170 -0.000 0.000 0.286 93 I C -0.160 175.855 176.117 -0.170 0.000 1.002 93 I CA -0.549 60.669 61.300 -0.137 0.000 1.135 93 I CB 1.607 39.537 38.000 -0.117 0.000 1.288 93 I HN 0.598 nan 8.210 nan 0.000 0.448 94 E N 6.294 126.358 120.200 -0.226 0.000 2.183 94 E HA 0.409 4.759 4.350 -0.000 0.000 0.271 94 E C -1.766 174.680 176.600 -0.258 0.000 0.919 94 E CA -0.594 55.719 56.400 -0.147 0.000 0.781 94 E CB 1.468 31.136 29.700 -0.054 0.000 1.140 94 E HN 0.396 nan 8.360 nan 0.000 0.402 95 Y N 3.698 124.018 120.300 0.033 0.000 2.341 95 Y HA 0.423 4.973 4.550 -0.000 0.000 0.337 95 Y C -0.083 175.840 175.900 0.038 0.000 1.014 95 Y CA -0.532 57.587 58.100 0.031 0.000 1.111 95 Y CB 1.158 39.622 38.460 0.006 0.000 1.194 95 Y HN 0.364 nan 8.280 nan 0.000 0.462 96 L N 1.529 122.868 121.223 0.194 0.000 2.257 96 L HA 0.602 4.942 4.340 -0.000 0.000 0.257 96 L C -0.110 176.844 176.870 0.141 0.000 1.033 96 L CA -1.382 53.545 54.840 0.146 0.000 0.835 96 L CB 2.028 44.173 42.059 0.142 0.000 1.398 96 L HN 0.596 nan 8.230 nan 0.000 0.429 97 S N -2.123 113.642 115.700 0.109 0.000 2.579 97 S HA 0.006 4.476 4.470 -0.000 0.000 0.275 97 S C 0.849 175.550 174.600 0.167 0.000 1.345 97 S CA -0.095 58.165 58.200 0.101 0.000 1.031 97 S CB 0.700 63.945 63.200 0.074 0.000 0.892 97 S HN 0.745 nan 8.310 nan 0.000 0.529 98 H N 1.348 120.458 119.070 0.067 0.000 2.422 98 H HA -0.084 4.472 4.556 -0.001 0.000 0.298 98 H C 1.747 177.197 175.328 0.202 0.000 1.098 98 H CA 2.379 58.514 56.048 0.146 0.000 1.315 98 H CB -0.036 29.841 29.762 0.193 0.000 1.382 98 H HN 0.712 nan 8.280 nan 0.000 0.523 99 E N 0.520 120.780 120.200 0.099 0.000 2.051 99 E HA -0.146 4.204 4.350 -0.000 0.000 0.192 99 E C 2.214 178.819 176.600 0.009 0.000 0.991 99 E CA 0.995 57.407 56.400 0.021 0.000 0.799 99 E CB -0.101 29.631 29.700 0.052 0.000 0.748 99 E HN 0.604 nan 8.360 nan 0.000 0.449 100 E N 0.181 120.411 120.200 0.051 0.000 2.077 100 E HA -0.148 4.202 4.350 -0.000 0.000 0.193 100 E C 1.973 178.596 176.600 0.039 0.000 0.989 100 E CA 0.371 56.794 56.400 0.038 0.000 0.800 100 E CB -0.498 29.235 29.700 0.055 0.000 0.746 100 E HN 0.232 nan 8.360 nan 0.000 0.452 101 F N 2.229 122.144 119.950 -0.059 0.000 2.065 101 F HA -0.253 4.274 4.527 -0.001 0.000 0.298 101 F C 2.185 177.923 175.800 -0.104 0.000 1.112 101 F CA 1.816 59.780 58.000 -0.061 0.000 1.212 101 F CB -0.015 38.973 39.000 -0.020 0.000 0.975 101 F HN -0.103 nan 8.300 nan 0.000 0.476 102 K N -0.216 120.161 120.400 -0.038 0.000 2.103 102 K HA -0.201 4.119 4.320 -0.000 0.000 0.207 102 K C 1.930 178.438 176.600 -0.154 0.000 1.048 102 K CA 1.505 57.714 56.287 -0.130 0.000 0.930 102 K CB -0.508 31.911 32.500 -0.136 0.000 0.716 102 K HN 0.238 nan 8.250 nan 0.000 0.444 103 L N 1.078 122.231 121.223 -0.116 0.000 2.042 103 L HA -0.169 4.171 4.340 -0.000 0.000 0.210 103 L C 2.083 178.872 176.870 -0.134 0.000 1.076 103 L CA 1.526 56.307 54.840 -0.098 0.000 0.749 103 L CB -0.530 41.492 42.059 -0.063 0.000 0.893 103 L HN 0.175 nan 8.230 nan 0.000 0.432 104 L N -0.884 120.228 121.223 -0.185 0.000 2.191 104 L HA -0.203 4.137 4.340 -0.000 0.000 0.212 104 L C 2.365 179.086 176.870 -0.249 0.000 1.103 104 L CA 1.532 56.245 54.840 -0.212 0.000 0.769 104 L CB -0.942 40.967 42.059 -0.250 0.000 0.908 104 L HN 0.495 nan 8.230 nan 0.000 0.438 105 T N -3.662 110.706 114.554 -0.310 0.000 3.007 105 T HA -0.162 4.188 4.350 -0.000 0.000 0.270 105 T C 1.663 176.276 174.700 -0.145 0.000 1.107 105 T CA 0.671 62.617 62.100 -0.256 0.000 1.118 105 T CB -0.191 68.529 68.868 -0.247 0.000 0.889 105 T HN 0.300 nan 8.240 nan 0.000 0.506 106 K N 1.035 121.362 120.400 -0.121 0.000 2.280 106 K HA -0.050 4.270 4.320 -0.000 0.000 0.202 106 K C 1.184 177.740 176.600 -0.073 0.000 1.047 106 K CA 1.275 57.513 56.287 -0.082 0.000 0.942 106 K CB 0.003 32.462 32.500 -0.069 0.000 0.739 106 K HN 0.442 nan 8.250 nan 0.000 0.457 107 D N 0.294 120.641 120.400 -0.088 0.000 2.349 107 D HA 0.073 4.713 4.640 -0.000 0.000 0.214 107 D C 0.179 176.435 176.300 -0.072 0.000 1.063 107 D CA 0.102 54.057 54.000 -0.074 0.000 0.847 107 D CB 0.337 41.090 40.800 -0.078 0.000 0.933 107 D HN 0.107 nan 8.370 nan 0.000 0.513 108 A N 1.017 123.789 122.820 -0.080 0.000 2.386 108 A HA 0.127 4.447 4.320 -0.000 0.000 0.248 108 A C 1.384 178.942 177.584 -0.042 0.000 1.082 108 A CA -0.192 51.805 52.037 -0.067 0.000 0.789 108 A CB 0.840 19.796 19.000 -0.074 0.000 1.025 108 A HN -0.192 nan 8.150 nan 0.000 0.490 109 K N 0.053 120.435 120.400 -0.029 0.000 2.305 109 K HA 0.285 4.605 4.320 -0.000 0.000 0.199 109 K C 0.496 177.091 176.600 -0.008 0.000 1.047 109 K CA 1.291 57.569 56.287 -0.016 0.000 0.976 109 K CB -0.275 32.221 32.500 -0.007 0.000 0.765 109 K HN 0.930 nan 8.250 nan 0.000 0.474 110 A N -0.203 122.613 122.820 -0.007 0.000 2.583 110 A HA 0.513 4.832 4.320 -0.000 0.000 0.292 110 A C -1.544 176.045 177.584 0.009 0.000 1.045 110 A CA -0.698 51.340 52.037 0.002 0.000 0.672 110 A CB 1.302 20.311 19.000 0.014 0.000 1.283 110 A HN -0.149 nan 8.150 nan 0.000 0.419 111 V N 1.552 121.476 119.914 0.016 0.000 2.487 111 V HA 0.462 4.582 4.120 -0.000 0.000 0.298 111 V C -0.567 175.556 176.094 0.047 0.000 1.028 111 V CA -0.188 62.133 62.300 0.035 0.000 0.860 111 V CB 1.459 33.301 31.823 0.031 0.000 0.991 111 V HN 0.651 nan 8.190 nan 0.000 0.427 112 I N 5.188 125.800 120.570 0.071 0.000 2.307 112 I HA 0.455 4.625 4.170 -0.000 0.000 0.289 112 I C 0.464 176.638 176.117 0.095 0.000 1.021 112 I CA -0.265 61.081 61.300 0.077 0.000 1.224 112 I CB 0.867 38.917 38.000 0.083 0.000 1.376 112 I HN 0.506 nan 8.210 nan 0.000 0.470 113 R N 5.446 125.994 120.500 0.080 0.000 2.234 113 R HA 0.358 4.697 4.340 -0.000 0.000 0.324 113 R C 0.076 176.436 176.300 0.100 0.000 1.054 113 R CA -0.221 55.932 56.100 0.088 0.000 0.912 113 R CB 0.948 31.286 30.300 0.063 0.000 1.030 113 R HN 0.779 nan 8.270 nan 0.000 0.455 114 T N 0.153 114.783 114.554 0.127 0.000 2.893 114 T HA 0.388 4.738 4.350 -0.000 0.000 0.279 114 T C 1.024 175.810 174.700 0.143 0.000 0.991 114 T CA -0.525 61.654 62.100 0.132 0.000 0.950 114 T CB 1.636 70.606 68.868 0.170 0.000 1.223 114 T HN 0.539 nan 8.240 nan 0.000 0.585 115 G N -0.611 108.275 108.800 0.145 0.000 3.284 115 G HA2 0.207 4.167 3.960 -0.000 0.000 0.236 115 G HA3 0.207 4.167 3.960 -0.000 0.000 0.236 115 G C 0.243 175.306 174.900 0.272 0.000 1.158 115 G CA -0.317 44.895 45.100 0.186 0.000 0.774 115 G HN 0.770 nan 8.290 nan 0.000 0.545 116 E N 0.494 120.831 120.200 0.228 0.000 2.406 116 E HA 0.110 4.460 4.350 -0.000 0.000 0.258 116 E C -0.480 176.286 176.600 0.276 0.000 1.043 116 E CA -0.341 56.188 56.400 0.215 0.000 0.929 116 E CB -0.049 29.746 29.700 0.158 0.000 0.969 116 E HN 0.096 nan 8.360 nan 0.000 0.462 117 F N 3.504 123.441 119.950 -0.022 0.000 2.986 117 F HA 0.194 4.721 4.527 0.000 0.000 0.297 117 F C 0.124 175.890 175.800 -0.056 0.000 1.210 117 F CA -0.164 57.813 58.000 -0.038 0.000 1.346 117 F CB 0.061 39.045 39.000 -0.027 0.000 1.007 117 F HN 0.280 nan 8.300 nan 0.000 0.512 118 T N -2.134 112.434 114.554 0.023 0.000 2.876 118 T HA 0.584 4.934 4.350 -0.000 0.000 0.289 118 T C -2.968 171.649 174.700 -0.137 0.000 1.014 118 T CA -2.841 59.236 62.100 -0.038 0.000 0.986 118 T CB 2.206 71.062 68.868 -0.020 0.000 1.021 118 T HN -0.243 nan 8.240 nan 0.000 0.458 119 P HA 0.167 nan 4.420 nan 0.000 0.265 119 P C -0.435 176.741 177.300 -0.207 0.000 1.193 119 P CA 0.159 63.087 63.100 -0.287 0.000 0.765 119 P CB -0.305 31.295 31.700 -0.166 0.000 0.823 120 Y N -0.361 119.775 120.300 -0.272 0.000 3.978 120 Y HA -0.258 4.292 4.550 -0.000 0.000 0.219 120 Y C 0.918 176.606 175.900 -0.353 0.000 1.153 120 Y CA 0.459 58.368 58.100 -0.319 0.000 1.718 120 Y CB -2.475 35.802 38.460 -0.305 0.000 1.541 120 Y HN 0.421 nan 8.280 nan 0.000 0.640 121 A N 1.021 123.642 122.820 -0.332 0.000 3.091 121 A HA 0.541 4.860 4.320 -0.000 0.000 0.264 121 A C 0.079 177.245 177.584 -0.696 0.000 1.673 121 A CA -0.040 51.568 52.037 -0.715 0.000 1.362 121 A CB -0.560 18.040 19.000 -0.666 0.000 1.137 121 A HN 0.522 nan 8.150 nan 0.000 0.617 122 N N -0.395 118.072 118.700 -0.388 0.000 2.284 122 N HA 0.713 5.453 4.740 -0.000 0.000 0.289 122 N C -0.951 174.636 175.510 0.129 0.000 1.179 122 N CA -0.465 52.589 53.050 0.007 0.000 0.774 122 N CB 2.216 40.746 38.487 0.071 0.000 1.548 122 N HN 0.597 nan 8.380 nan 0.000 0.473 123 C N -0.800 118.783 119.300 0.472 0.000 3.239 123 C HA 0.656 5.116 4.460 -0.000 0.000 0.329 123 C C -1.240 173.995 174.990 0.408 0.000 1.252 123 C CA -1.009 58.281 59.018 0.453 0.000 1.323 123 C CB -0.059 27.899 27.740 0.363 0.000 1.663 123 C HN 0.752 nan 8.230 nan 0.000 0.487 124 I N 2.296 123.040 120.570 0.291 0.000 2.354 124 I HA 0.453 4.623 4.170 -0.000 0.000 0.292 124 I C -0.500 175.601 176.117 -0.027 0.000 0.989 124 I CA -0.485 60.855 61.300 0.068 0.000 1.188 124 I CB 1.467 39.428 38.000 -0.065 0.000 1.342 124 I HN 0.563 nan 8.210 nan 0.000 0.457 125 L N 6.663 127.857 121.223 -0.048 0.000 2.272 125 L HA 0.432 4.772 4.340 -0.000 0.000 0.289 125 L C -0.157 176.665 176.870 -0.079 0.000 1.032 125 L CA -0.415 54.361 54.840 -0.107 0.000 0.810 125 L CB 1.343 43.360 42.059 -0.070 0.000 1.205 125 L HN 0.581 nan 8.230 nan 0.000 0.422 126 Q N 2.696 122.438 119.800 -0.096 0.000 2.314 126 Q HA 0.543 4.882 4.340 -0.000 0.000 0.259 126 Q C -0.342 175.630 176.000 -0.047 0.000 0.951 126 Q CA -0.682 55.074 55.803 -0.078 0.000 0.909 126 Q CB 1.801 30.483 28.738 -0.094 0.000 1.236 126 Q HN 0.761 nan 8.270 nan 0.000 0.444 127 A N 3.247 126.052 122.820 -0.026 0.000 2.511 127 A HA 0.484 4.804 4.320 -0.000 0.000 0.242 127 A C 0.453 178.083 177.584 0.077 0.000 1.069 127 A CA 0.518 52.566 52.037 0.019 0.000 0.763 127 A CB 0.341 19.356 19.000 0.025 0.000 1.001 127 A HN 0.891 nan 8.150 nan 0.000 0.498 128 G N -0.477 108.374 108.800 0.084 0.000 2.606 128 G HA2 0.529 4.489 3.960 -0.000 0.000 0.262 128 G HA3 0.529 4.489 3.960 -0.000 0.000 0.262 128 G C -0.471 174.448 174.900 0.031 0.000 1.394 128 G CA 0.084 45.252 45.100 0.115 0.000 1.044 128 G HN 1.450 nan 8.290 nan 0.000 0.553 129 V N -0.584 119.229 119.914 -0.168 0.000 2.735 129 V HA 0.434 4.554 4.120 -0.000 0.000 0.310 129 V C 0.423 176.350 176.094 -0.278 0.000 1.061 129 V CA -0.764 61.330 62.300 -0.343 0.000 0.913 129 V CB 1.903 33.273 31.823 -0.756 0.000 1.005 129 V HN 0.615 nan 8.190 nan 0.000 0.428 130 L N 5.903 127.024 121.223 -0.170 0.000 2.599 130 L HA 0.275 4.615 4.340 -0.000 0.000 0.230 130 L C 0.088 177.019 176.870 0.102 0.000 1.141 130 L CA 0.562 55.407 54.840 0.009 0.000 0.877 130 L CB -0.601 41.533 42.059 0.126 0.000 1.009 130 L HN 0.746 nan 8.230 nan 0.000 0.447 131 F N 0.000 119.920 119.950 -0.050 0.000 2.286 131 F HA 0.000 4.527 4.527 0.000 0.000 0.279 131 F CA 0.000 57.973 58.000 -0.046 0.000 1.383 131 F CB 0.000 38.978 39.000 -0.036 0.000 1.145 131 F HN 0.000 nan 8.300 nan 0.000 0.574