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 2grr_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSGIALSRLA QERKAWRKDH PFGFVAVPTK NPDGTMNLMN WECAIPGKKG DATA SEQUENCE TPWEGGLFKL RMLFKDDYPS SPPKCKFEPP LFHPNVYPSG TVCLSILEED DATA SEQUENCE KDWRPAITIK QILLGIQELL NEPNIQSPAQ AEAYTIYCQN RVEYEKRVRA DATA SEQUENCE QAKKFAP 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 0.000 176.318 176.300 0.030 0.000 1.140 1 M CA 0.000 55.313 55.300 0.022 0.000 0.988 1 M CB 0.000 32.611 32.600 0.019 0.000 1.302 2 S N -2.048 113.673 115.700 0.034 0.000 2.568 2 S HA 0.323 4.902 4.470 0.182 0.000 0.232 2 S C 1.547 176.176 174.600 0.048 0.000 0.975 2 S CA 0.336 58.565 58.200 0.048 0.000 0.949 2 S CB 0.081 63.311 63.200 0.050 0.000 0.829 2 S HN 0.575 nan 8.310 nan 0.000 0.479 3 G N 2.800 111.622 108.800 0.036 0.000 2.469 3 G HA2 -0.153 3.916 3.960 0.182 0.000 0.220 3 G HA3 -0.153 3.916 3.960 0.182 0.000 0.220 3 G C 1.204 176.126 174.900 0.037 0.000 1.136 3 G CA 1.128 46.248 45.100 0.032 0.000 0.759 3 G HN 0.597 nan 8.290 nan 0.000 0.562 4 I N 1.102 121.696 120.570 0.040 0.000 2.286 4 I HA -0.091 4.188 4.170 0.182 0.000 0.245 4 I C 3.287 179.441 176.117 0.060 0.000 1.104 4 I CA 0.833 62.155 61.300 0.037 0.000 1.397 4 I CB -0.289 37.727 38.000 0.027 0.000 1.072 4 I HN 0.233 nan 8.210 nan 0.000 0.417 5 A N 1.284 124.163 122.820 0.098 0.000 1.908 5 A HA -0.167 4.263 4.320 0.182 0.000 0.218 5 A C 2.311 179.973 177.584 0.130 0.000 1.181 5 A CA 1.478 53.629 52.037 0.189 0.000 0.627 5 A CB -0.908 18.225 19.000 0.222 0.000 0.818 5 A HN 0.381 nan 8.150 nan 0.000 0.445 6 L N -0.537 120.731 121.223 0.075 0.000 2.083 6 L HA -0.163 4.287 4.340 0.182 0.000 0.209 6 L C 2.849 179.749 176.870 0.049 0.000 1.083 6 L CA 1.372 56.241 54.840 0.049 0.000 0.752 6 L CB -0.497 41.584 42.059 0.036 0.000 0.899 6 L HN 0.329 nan 8.230 nan 0.000 0.433 7 S N -0.400 115.329 115.700 0.048 0.000 2.356 7 S HA -0.222 4.357 4.470 0.182 0.000 0.223 7 S C 2.063 176.694 174.600 0.053 0.000 1.032 7 S CA 1.505 59.730 58.200 0.041 0.000 1.005 7 S CB -0.250 62.968 63.200 0.031 0.000 0.867 7 S HN 0.364 nan 8.310 nan 0.000 0.449 8 R N 0.920 121.458 120.500 0.063 0.000 2.075 8 R HA 0.029 4.479 4.340 0.182 0.000 0.232 8 R C 2.147 178.510 176.300 0.106 0.000 1.126 8 R CA 1.114 57.259 56.100 0.076 0.000 0.963 8 R CB -0.398 29.939 30.300 0.062 0.000 0.858 8 R HN 0.329 nan 8.270 nan 0.000 0.435 9 L N 0.503 121.783 121.223 0.096 0.000 2.131 9 L HA -0.116 4.334 4.340 0.182 0.000 0.210 9 L C 2.698 179.663 176.870 0.157 0.000 1.092 9 L CA 1.230 56.108 54.840 0.063 0.000 0.759 9 L CB -0.495 41.522 42.059 -0.070 0.000 0.903 9 L HN 0.358 nan 8.230 nan 0.000 0.435 10 A N -0.792 122.088 122.820 0.100 0.000 1.933 10 A HA -0.199 4.230 4.320 0.182 0.000 0.218 10 A C 2.261 179.907 177.584 0.104 0.000 1.175 10 A CA 1.236 53.322 52.037 0.083 0.000 0.628 10 A CB -0.282 18.747 19.000 0.048 0.000 0.814 10 A HN 0.359 nan 8.150 nan 0.000 0.444 11 Q N -0.123 119.738 119.800 0.101 0.000 2.172 11 Q HA -0.106 4.344 4.340 0.182 0.000 0.200 11 Q C 1.782 177.871 176.000 0.150 0.000 0.964 11 Q CA 1.424 57.289 55.803 0.103 0.000 0.855 11 Q CB -0.370 28.415 28.738 0.077 0.000 0.918 11 Q HN 0.807 nan 8.270 nan 0.000 0.444 12 E N 0.439 120.747 120.200 0.180 0.000 2.150 12 E HA -0.156 4.303 4.350 0.182 0.000 0.193 12 E C 2.057 178.890 176.600 0.389 0.000 0.985 12 E CA 0.521 57.061 56.400 0.234 0.000 0.814 12 E CB -0.051 29.736 29.700 0.146 0.000 0.752 12 E HN 0.213 nan 8.360 nan 0.000 0.466 13 R N 1.695 122.445 120.500 0.417 0.000 2.066 13 R HA -0.137 4.312 4.340 0.182 0.000 0.232 13 R C 1.965 178.430 176.300 0.275 0.000 1.131 13 R CA 1.460 57.778 56.100 0.364 0.000 0.955 13 R CB 0.066 30.413 30.300 0.077 0.000 0.851 13 R HN -0.024 nan 8.270 nan 0.000 0.432 14 K N 0.082 120.596 120.400 0.191 0.000 2.057 14 K HA -0.093 4.336 4.320 0.182 0.000 0.207 14 K C 2.150 178.854 176.600 0.173 0.000 1.049 14 K CA 1.415 57.791 56.287 0.148 0.000 0.931 14 K CB -0.157 32.403 32.500 0.100 0.000 0.714 14 K HN 0.255 nan 8.250 nan 0.000 0.440 15 A N 1.571 124.509 122.820 0.198 0.000 1.902 15 A HA -0.190 4.240 4.320 0.182 0.000 0.217 15 A C 1.928 179.654 177.584 0.236 0.000 1.181 15 A CA 1.097 53.243 52.037 0.182 0.000 0.623 15 A CB -0.906 18.198 19.000 0.175 0.000 0.818 15 A HN 0.609 nan 8.150 nan 0.000 0.443 16 W N 0.997 122.395 121.300 0.163 0.000 2.355 16 W HA -0.172 4.598 4.660 0.184 0.000 0.309 16 W C 2.158 178.831 176.519 0.256 0.000 1.206 16 W CA 1.843 59.308 57.345 0.201 0.000 1.284 16 W CB -0.318 29.275 29.460 0.221 0.000 1.145 16 W HN 0.332 nan 8.180 nan 0.000 0.502 17 R N 0.310 121.012 120.500 0.336 0.000 2.120 17 R HA -0.172 4.278 4.340 0.182 0.000 0.234 17 R C 2.347 178.723 176.300 0.128 0.000 1.123 17 R CA 1.663 57.901 56.100 0.230 0.000 0.975 17 R CB -0.470 29.943 30.300 0.189 0.000 0.866 17 R HN 0.116 nan 8.270 nan 0.000 0.446 18 K N 0.385 120.841 120.400 0.093 0.000 2.062 18 K HA -0.102 4.327 4.320 0.182 0.000 0.205 18 K C -0.375 176.205 176.600 -0.033 0.000 1.051 18 K CA 1.294 57.601 56.287 0.034 0.000 0.941 18 K CB 0.257 32.781 32.500 0.039 0.000 0.719 18 K HN -0.024 nan 8.250 nan 0.000 0.440 19 D N -0.504 119.854 120.400 -0.070 0.000 2.871 19 D HA 0.141 4.890 4.640 0.182 0.000 0.209 19 D C -1.678 174.437 176.300 -0.309 0.000 1.292 19 D CA -0.654 53.227 54.000 -0.198 0.000 0.869 19 D CB 0.852 41.576 40.800 -0.126 0.000 1.663 19 D HN 0.337 nan 8.370 nan 0.000 0.557 20 H N 0.844 119.621 119.070 -0.489 0.000 3.014 20 H HA 0.556 5.222 4.556 0.183 0.000 0.337 20 H C -2.950 172.109 175.328 -0.450 0.000 1.320 20 H CA -1.749 53.816 56.048 -0.804 0.000 1.128 20 H CB 0.785 29.333 29.762 -2.024 0.000 1.862 20 H HN 0.162 nan 8.280 nan 0.000 0.536 21 P HA 0.040 nan 4.420 nan 0.000 0.268 21 P C -0.181 177.264 177.300 0.242 0.000 1.204 21 P CA -0.130 62.925 63.100 -0.076 0.000 0.768 21 P CB 0.526 32.040 31.700 -0.310 0.000 0.842 22 F N 2.429 122.449 119.950 0.116 0.000 2.607 22 F HA 0.304 4.941 4.527 0.183 0.000 0.374 22 F C 1.564 177.567 175.800 0.338 0.000 1.104 22 F CA 1.901 60.004 58.000 0.171 0.000 1.296 22 F CB 0.040 39.091 39.000 0.085 0.000 1.085 22 F HN 0.751 nan 8.300 nan 0.000 0.584 23 G N 4.027 112.440 108.800 -0.646 0.000 2.268 23 G HA2 -0.300 3.769 3.960 0.182 0.000 0.240 23 G HA3 -0.300 3.769 3.960 0.182 0.000 0.240 23 G C 0.113 174.958 174.900 -0.091 0.000 1.010 23 G CA -0.017 44.802 45.100 -0.469 0.000 0.618 23 G HN 0.582 nan 8.290 nan 0.000 0.516 24 F N 0.701 120.707 119.950 0.094 0.000 2.389 24 F HA 0.643 5.278 4.527 0.181 0.000 0.337 24 F C 0.718 176.706 175.800 0.314 0.000 1.112 24 F CA -0.593 57.566 58.000 0.264 0.000 1.192 24 F CB 1.796 41.083 39.000 0.478 0.000 1.185 24 F HN 0.033 nan 8.300 nan 0.000 0.552 25 V N 1.527 121.692 119.914 0.418 0.000 2.709 25 V HA 0.842 5.071 4.120 0.182 0.000 0.308 25 V C -0.800 175.356 176.094 0.103 0.000 1.062 25 V CA -1.016 61.444 62.300 0.267 0.000 0.901 25 V CB 1.667 33.558 31.823 0.113 0.000 1.003 25 V HN 0.881 nan 8.190 nan 0.000 0.425 26 A N 4.106 126.881 122.820 -0.075 0.000 2.604 26 A HA 0.769 5.198 4.320 0.182 0.000 0.285 26 A C -1.042 176.421 177.584 -0.202 0.000 1.095 26 A CA -0.395 51.448 52.037 -0.324 0.000 0.842 26 A CB 1.394 19.677 19.000 -1.194 0.000 1.385 26 A HN 1.617 nan 8.150 nan 0.000 0.404 27 V N -0.258 119.578 119.914 -0.129 0.000 2.760 27 V HA 0.802 5.031 4.120 0.182 0.000 0.309 27 V C -3.215 172.562 176.094 -0.528 0.000 1.077 27 V CA -2.647 59.437 62.300 -0.360 0.000 0.910 27 V CB 1.775 33.488 31.823 -0.182 0.000 1.008 27 V HN 0.469 nan 8.190 nan 0.000 0.424 28 P HA 0.247 nan 4.420 nan 0.000 0.268 28 P C 0.477 177.558 177.300 -0.366 0.000 1.205 28 P CA 0.401 62.967 63.100 -0.889 0.000 0.771 28 P CB 0.474 31.619 31.700 -0.925 0.000 0.858 29 T N 0.636 115.069 114.554 -0.202 0.000 2.732 29 T HA 0.344 4.804 4.350 0.182 0.000 0.287 29 T C 0.109 174.747 174.700 -0.103 0.000 0.993 29 T CA -0.599 61.437 62.100 -0.107 0.000 0.966 29 T CB 0.426 69.269 68.868 -0.042 0.000 1.047 29 T HN 0.109 nan 8.240 nan 0.000 0.527 30 K N 1.467 121.827 120.400 -0.067 0.000 2.203 30 K HA 0.466 4.895 4.320 0.182 0.000 0.251 30 K C -0.186 176.392 176.600 -0.036 0.000 0.944 30 K CA -0.853 55.400 56.287 -0.056 0.000 0.829 30 K CB 1.304 33.776 32.500 -0.048 0.000 1.125 30 K HN 0.557 nan 8.250 nan 0.000 0.430 31 N N 1.475 120.156 118.700 -0.032 0.000 2.434 31 N HA 0.199 5.048 4.740 0.182 0.000 0.266 31 N C -1.749 173.751 175.510 -0.018 0.000 1.223 31 N CA -1.524 51.514 53.050 -0.020 0.000 0.972 31 N CB 0.400 38.876 38.487 -0.017 0.000 1.207 31 N HN 0.129 nan 8.380 nan 0.000 0.525 32 P HA -0.132 nan 4.420 nan 0.000 0.218 32 P C 0.501 177.795 177.300 -0.011 0.000 1.148 32 P CA 1.238 64.332 63.100 -0.011 0.000 0.822 32 P CB 0.110 31.805 31.700 -0.008 0.000 0.784 33 D N -1.845 118.549 120.400 -0.011 0.000 2.363 33 D HA 0.030 4.780 4.640 0.182 0.000 0.226 33 D C 1.460 177.751 176.300 -0.014 0.000 1.020 33 D CA 0.853 54.847 54.000 -0.011 0.000 0.892 33 D CB -0.828 39.967 40.800 -0.009 0.000 0.900 33 D HN 0.263 nan 8.370 nan 0.000 0.531 34 G N -0.013 108.776 108.800 -0.018 0.000 2.234 34 G HA2 -0.279 3.791 3.960 0.182 0.000 0.235 34 G HA3 -0.279 3.791 3.960 0.182 0.000 0.235 34 G C 0.582 175.465 174.900 -0.028 0.000 0.997 34 G CA 0.432 45.519 45.100 -0.022 0.000 0.623 34 G HN 0.786 nan 8.290 nan 0.000 0.514 35 T N -0.412 114.126 114.554 -0.027 0.000 2.813 35 T HA 0.639 5.098 4.350 0.182 0.000 0.297 35 T C 0.920 175.592 174.700 -0.046 0.000 1.036 35 T CA -0.281 61.799 62.100 -0.033 0.000 1.044 35 T CB 1.091 69.945 68.868 -0.024 0.000 0.993 35 T HN 0.311 nan 8.240 nan 0.000 0.535 36 M N 2.111 121.675 119.600 -0.061 0.000 2.238 36 M HA 0.157 4.747 4.480 0.182 0.000 0.347 36 M C 0.702 176.957 176.300 -0.074 0.000 1.173 36 M CA 0.057 55.302 55.300 -0.092 0.000 1.147 36 M CB 0.284 32.808 32.600 -0.127 0.000 1.547 36 M HN 0.783 nan 8.290 nan 0.000 0.455 37 N N 3.274 121.924 118.700 -0.083 0.000 2.699 37 N HA 0.253 5.102 4.740 0.182 0.000 0.232 37 N C 0.354 175.843 175.510 -0.034 0.000 1.027 37 N CA -0.329 52.699 53.050 -0.037 0.000 0.920 37 N CB 0.578 39.056 38.487 -0.016 0.000 1.148 37 N HN 0.714 nan 8.380 nan 0.000 0.509 38 L N 2.221 123.437 121.223 -0.012 0.000 2.456 38 L HA -0.044 4.405 4.340 0.182 0.000 0.224 38 L C 1.613 178.634 176.870 0.252 0.000 1.148 38 L CA 0.552 55.435 54.840 0.072 0.000 0.825 38 L CB -0.099 41.990 42.059 0.050 0.000 0.937 38 L HN 0.709 nan 8.230 nan 0.000 0.450 39 M N -1.228 118.483 119.600 0.184 0.000 2.561 39 M HA 0.119 4.708 4.480 0.182 0.000 0.238 39 M C 0.292 176.804 176.300 0.354 0.000 1.131 39 M CA 0.501 55.946 55.300 0.241 0.000 1.046 39 M CB -0.739 31.938 32.600 0.128 0.000 1.532 39 M HN 0.098 nan 8.290 nan 0.000 0.497 40 N N 0.123 119.040 118.700 0.361 0.000 2.558 40 N HA 0.169 5.019 4.740 0.182 0.000 0.285 40 N C -2.366 173.359 175.510 0.358 0.000 1.112 40 N CA -0.093 53.120 53.050 0.271 0.000 0.857 40 N CB 1.155 39.705 38.487 0.105 0.000 1.376 40 N HN -0.078 nan 8.380 nan 0.000 0.526 41 W N 1.419 122.721 121.300 0.003 0.000 2.606 41 W HA 0.479 5.248 4.660 0.183 0.000 0.332 41 W C 0.320 176.785 176.519 -0.090 0.000 1.052 41 W CA -0.606 56.714 57.345 -0.041 0.000 1.223 41 W CB 0.976 30.421 29.460 -0.025 0.000 1.383 41 W HN 0.238 nan 8.180 nan 0.000 0.524 42 E N 2.035 122.304 120.200 0.115 0.000 2.134 42 E HA 0.477 4.937 4.350 0.182 0.000 0.278 42 E C -0.741 175.876 176.600 0.029 0.000 0.959 42 E CA -0.321 56.101 56.400 0.037 0.000 0.783 42 E CB 0.924 30.625 29.700 0.002 0.000 1.095 42 E HN 0.278 nan 8.360 nan 0.000 0.399 43 C N 2.014 121.316 119.300 0.002 0.000 2.771 43 C HA 0.945 5.514 4.460 0.182 0.000 0.333 43 C C -0.259 174.736 174.990 0.007 0.000 1.267 43 C CA -0.668 58.345 59.018 -0.009 0.000 1.721 43 C CB 1.317 29.023 27.740 -0.058 0.000 2.222 43 C HN 0.802 nan 8.230 nan 0.000 0.485 44 A N 0.825 123.667 122.820 0.037 0.000 2.488 44 A HA 0.840 5.270 4.320 0.182 0.000 0.298 44 A C -1.369 176.211 177.584 -0.008 0.000 1.044 44 A CA -0.252 51.801 52.037 0.027 0.000 0.693 44 A CB 0.685 19.685 19.000 0.000 0.000 1.272 44 A HN 0.774 nan 8.150 nan 0.000 0.402 45 I N 3.963 124.524 120.570 -0.014 0.000 2.389 45 I HA 0.402 4.682 4.170 0.182 0.000 0.288 45 I C -2.310 173.702 176.117 -0.175 0.000 0.999 45 I CA -2.222 58.946 61.300 -0.219 0.000 1.129 45 I CB 2.748 40.792 38.000 0.073 0.000 1.288 45 I HN 0.442 nan 8.210 nan 0.000 0.444 46 P HA 0.164 nan 4.420 nan 0.000 0.282 46 P C -0.008 177.321 177.300 0.048 0.000 1.249 46 P CA -0.158 62.827 63.100 -0.191 0.000 0.806 46 P CB 1.160 32.708 31.700 -0.254 0.000 0.984 47 G N 2.451 111.406 108.800 0.258 0.000 2.491 47 G HA2 0.084 4.153 3.960 0.182 0.000 0.242 47 G HA3 0.084 4.153 3.960 0.182 0.000 0.242 47 G C -0.198 174.855 174.900 0.256 0.000 1.266 47 G CA -0.391 44.969 45.100 0.433 0.000 0.844 47 G HN 0.527 nan 8.290 nan 0.000 0.571 48 K N 0.961 121.504 120.400 0.239 0.000 2.350 48 K HA 0.133 4.562 4.320 0.182 0.000 0.279 48 K C 0.619 177.340 176.600 0.202 0.000 1.027 48 K CA -0.389 56.017 56.287 0.198 0.000 0.969 48 K CB 0.473 33.073 32.500 0.165 0.000 0.954 48 K HN 0.446 nan 8.250 nan 0.000 0.474 49 K N 2.181 122.683 120.400 0.171 0.000 2.401 49 K HA 0.031 4.460 4.320 0.182 0.000 0.278 49 K C 0.475 177.158 176.600 0.138 0.000 1.018 49 K CA 1.194 57.570 56.287 0.148 0.000 0.981 49 K CB 0.325 32.903 32.500 0.130 0.000 0.933 49 K HN 0.855 nan 8.250 nan 0.000 0.477 50 G N 2.089 110.966 108.800 0.129 0.000 2.175 50 G HA2 -0.251 3.819 3.960 0.182 0.000 0.244 50 G HA3 -0.251 3.819 3.960 0.182 0.000 0.244 50 G C 0.010 174.993 174.900 0.139 0.000 0.982 50 G CA 0.423 45.593 45.100 0.116 0.000 0.641 50 G HN 0.837 nan 8.290 nan 0.000 0.527 51 T N -3.329 111.335 114.554 0.184 0.000 2.930 51 T HA 0.723 5.182 4.350 0.182 0.000 0.290 51 T C -1.795 173.046 174.700 0.235 0.000 1.052 51 T CA -1.181 61.064 62.100 0.242 0.000 1.017 51 T CB 2.794 71.868 68.868 0.343 0.000 1.137 51 T HN -0.148 nan 8.240 nan 0.000 0.511 52 P HA 0.083 nan 4.420 nan 0.000 0.231 52 P C 0.050 177.312 177.300 -0.062 0.000 1.158 52 P CA 0.588 63.696 63.100 0.013 0.000 0.763 52 P CB -0.103 31.540 31.700 -0.095 0.000 0.805 53 W N -0.202 121.184 121.300 0.144 0.000 3.197 53 W HA 0.181 4.945 4.660 0.173 0.000 0.274 53 W C 0.831 177.503 176.519 0.255 0.000 1.297 53 W CA -0.253 57.232 57.345 0.234 0.000 1.662 53 W CB -0.597 28.979 29.460 0.194 0.000 1.106 53 W HN -0.040 nan 8.180 nan 0.000 0.663 54 E N 0.379 120.782 120.200 0.338 0.000 2.481 54 E HA 0.202 4.661 4.350 0.182 0.000 0.263 54 E C 1.546 178.241 176.600 0.159 0.000 0.992 54 E CA 1.450 57.987 56.400 0.228 0.000 0.938 54 E CB 0.311 30.110 29.700 0.164 0.000 0.933 54 E HN 0.281 nan 8.360 nan 0.000 0.453 55 G N 2.527 111.395 108.800 0.113 0.000 2.284 55 G HA2 -0.267 3.802 3.960 0.182 0.000 0.247 55 G HA3 -0.267 3.802 3.960 0.182 0.000 0.247 55 G C 0.446 175.337 174.900 -0.015 0.000 1.012 55 G CA 0.063 45.192 45.100 0.049 0.000 0.618 55 G HN 0.900 nan 8.290 nan 0.000 0.521 56 G N -0.444 108.342 108.800 -0.024 0.000 2.420 56 G HA2 0.655 4.724 3.960 0.182 0.000 0.284 56 G HA3 0.655 4.724 3.960 0.182 0.000 0.284 56 G C -0.766 173.759 174.900 -0.625 0.000 1.177 56 G CA -0.183 44.708 45.100 -0.348 0.000 0.841 56 G HN 1.016 nan 8.290 nan 0.000 0.527 57 L N 1.818 122.617 121.223 -0.706 0.000 2.345 57 L HA 0.600 5.049 4.340 0.182 0.000 0.274 57 L C -1.385 175.133 176.870 -0.587 0.000 0.999 57 L CA -1.001 53.543 54.840 -0.492 0.000 0.849 57 L CB 0.764 42.693 42.059 -0.218 0.000 1.220 57 L HN 0.343 nan 8.230 nan 0.000 0.422 58 F N 4.018 123.971 119.950 0.005 0.000 2.371 58 F HA 0.475 5.114 4.527 0.186 0.000 0.363 58 F C 0.623 176.463 175.800 0.066 0.000 1.122 58 F CA -0.645 57.338 58.000 -0.029 0.000 1.129 58 F CB 0.685 39.683 39.000 -0.002 0.000 1.173 58 F HN 0.272 nan 8.300 nan 0.000 0.489 59 K N 4.935 125.405 120.400 0.116 0.000 2.218 59 K HA 0.701 5.131 4.320 0.182 0.000 0.276 59 K C -0.645 176.031 176.600 0.128 0.000 1.022 59 K CA -0.600 55.739 56.287 0.088 0.000 0.946 59 K CB 1.238 33.751 32.500 0.022 0.000 1.000 59 K HN 0.676 nan 8.250 nan 0.000 0.468 60 L N -1.031 120.186 121.223 -0.009 0.000 2.469 60 L HA 0.617 5.066 4.340 0.182 0.000 0.256 60 L C -1.076 175.712 176.870 -0.136 0.000 1.006 60 L CA -1.191 53.553 54.840 -0.159 0.000 0.832 60 L CB 2.019 43.765 42.059 -0.522 0.000 1.421 60 L HN 0.480 nan 8.230 nan 0.000 0.410 61 R N 2.161 122.568 120.500 -0.155 0.000 2.514 61 R HA 0.750 5.199 4.340 0.182 0.000 0.301 61 R C -1.404 174.772 176.300 -0.206 0.000 0.962 61 R CA -0.710 55.319 56.100 -0.120 0.000 0.882 61 R CB 1.620 31.871 30.300 -0.081 0.000 1.143 61 R HN 0.866 nan 8.270 nan 0.000 0.452 62 M N 5.969 125.448 119.600 -0.201 0.000 2.114 62 M HA 0.350 4.939 4.480 0.182 0.000 0.332 62 M C -1.146 174.882 176.300 -0.454 0.000 1.014 62 M CA -0.561 54.484 55.300 -0.424 0.000 0.956 62 M CB 1.715 34.009 32.600 -0.510 0.000 1.551 62 M HN 0.358 nan 8.290 nan 0.000 0.427 63 L N 4.060 124.952 121.223 -0.552 0.000 2.305 63 L HA 0.594 5.043 4.340 0.182 0.000 0.284 63 L C -1.141 175.360 176.870 -0.616 0.000 1.013 63 L CA -0.489 54.114 54.840 -0.396 0.000 0.819 63 L CB 1.053 42.974 42.059 -0.231 0.000 1.227 63 L HN 0.525 nan 8.230 nan 0.000 0.417 64 F N 2.026 121.813 119.950 -0.271 0.000 2.421 64 F HA 0.459 5.099 4.527 0.188 0.000 0.337 64 F C 0.609 176.303 175.800 -0.177 0.000 1.105 64 F CA -0.690 57.103 58.000 -0.345 0.000 1.049 64 F CB 1.224 39.900 39.000 -0.541 0.000 1.139 64 F HN 0.306 nan 8.300 nan 0.000 0.479 65 K N 1.315 121.731 120.400 0.027 0.000 2.090 65 K HA 0.133 4.562 4.320 0.182 0.000 0.250 65 K C 0.173 176.835 176.600 0.104 0.000 1.004 65 K CA -0.692 55.617 56.287 0.037 0.000 0.919 65 K CB 0.769 33.268 32.500 -0.003 0.000 1.045 65 K HN 0.524 nan 8.250 nan 0.000 0.471 66 D N 1.392 121.835 120.400 0.072 0.000 2.265 66 D HA -0.159 4.590 4.640 0.182 0.000 0.208 66 D C 0.981 177.340 176.300 0.099 0.000 0.977 66 D CA 1.328 55.375 54.000 0.079 0.000 0.871 66 D CB -0.021 40.808 40.800 0.048 0.000 0.925 66 D HN 0.567 nan 8.370 nan 0.000 0.485 67 D N -0.792 119.667 120.400 0.097 0.000 2.325 67 D HA -0.138 4.611 4.640 0.182 0.000 0.225 67 D C 0.450 176.835 176.300 0.141 0.000 1.096 67 D CA -0.548 53.508 54.000 0.093 0.000 0.844 67 D CB -0.900 39.935 40.800 0.059 0.000 0.925 67 D HN 0.153 nan 8.370 nan 0.000 0.513 68 Y N 2.839 123.173 120.300 0.057 0.000 2.597 68 Y HA 0.131 4.790 4.550 0.182 0.000 0.336 68 Y C -1.590 174.375 175.900 0.109 0.000 1.216 68 Y CA -1.531 56.628 58.100 0.098 0.000 1.463 68 Y CB 0.924 39.463 38.460 0.132 0.000 1.303 68 Y HN -0.125 nan 8.280 nan 0.000 0.576 69 P HA 0.078 nan 4.420 nan 0.000 0.253 69 P C 0.327 177.733 177.300 0.177 0.000 1.459 69 P CA 0.391 63.217 63.100 -0.458 0.000 0.908 69 P CB 0.341 31.680 31.700 -0.602 0.000 1.470 70 S N -0.181 115.603 115.700 0.138 0.000 2.402 70 S HA -0.020 4.559 4.470 0.182 0.000 0.229 70 S C 1.202 175.964 174.600 0.271 0.000 1.021 70 S CA 0.719 59.036 58.200 0.196 0.000 0.974 70 S CB -0.211 63.048 63.200 0.098 0.000 0.800 70 S HN 0.461 nan 8.310 nan 0.000 0.484 71 S N 1.450 117.219 115.700 0.115 0.000 2.578 71 S HA 0.621 5.200 4.470 0.182 0.000 0.301 71 S C -3.070 171.137 174.600 -0.655 0.000 1.091 71 S CA -1.788 56.310 58.200 -0.170 0.000 1.032 71 S CB 1.992 65.133 63.200 -0.099 0.000 1.064 71 S HN 0.006 nan 8.310 nan 0.000 0.508 72 P HA 0.446 nan 4.420 nan 0.000 0.278 72 P C -2.740 174.071 177.300 -0.815 0.000 1.258 72 P CA -1.796 60.261 63.100 -1.738 0.000 0.811 72 P CB -0.093 30.835 31.700 -1.288 0.000 1.063 73 P HA 0.268 nan 4.420 nan 0.000 0.276 73 P C -0.695 176.241 177.300 -0.607 0.000 1.252 73 P CA -0.344 62.245 63.100 -0.852 0.000 0.802 73 P CB 0.860 31.729 31.700 -1.386 0.000 1.035 74 K N 0.896 120.973 120.400 -0.538 0.000 2.211 74 K HA 0.398 4.827 4.320 0.182 0.000 0.275 74 K C -1.292 175.078 176.600 -0.384 0.000 1.024 74 K CA -0.443 55.623 56.287 -0.368 0.000 0.887 74 K CB 0.208 32.541 32.500 -0.279 0.000 1.084 74 K HN 0.435 nan 8.250 nan 0.000 0.463 75 C N 4.373 123.478 119.300 -0.324 0.000 2.298 75 C HA 0.468 5.038 4.460 0.182 0.000 0.323 75 C C -0.576 174.236 174.990 -0.297 0.000 1.284 75 C CA -0.820 57.990 59.018 -0.347 0.000 1.577 75 C CB 0.140 27.659 27.740 -0.368 0.000 2.249 75 C HN 0.822 nan 8.230 nan 0.000 0.497 76 K N 2.826 123.053 120.400 -0.290 0.000 2.507 76 K HA 0.534 4.963 4.320 0.182 0.000 0.252 76 K C -1.197 175.290 176.600 -0.190 0.000 0.943 76 K CA -0.426 55.749 56.287 -0.187 0.000 0.808 76 K CB 0.766 33.206 32.500 -0.100 0.000 1.142 76 K HN 0.510 nan 8.250 nan 0.000 0.426 77 F N 2.616 122.536 119.950 -0.049 0.000 2.529 77 F HA 0.118 4.748 4.527 0.172 0.000 0.365 77 F C 0.446 176.224 175.800 -0.036 0.000 1.102 77 F CA 0.475 58.445 58.000 -0.050 0.000 1.271 77 F CB 0.827 39.797 39.000 -0.051 0.000 1.120 77 F HN 0.419 nan 8.300 nan 0.000 0.579 78 E N 5.222 125.512 120.200 0.150 0.000 2.279 78 E HA 0.261 4.720 4.350 0.182 0.000 0.252 78 E C -2.381 174.249 176.600 0.049 0.000 0.894 78 E CA -1.912 54.538 56.400 0.082 0.000 0.785 78 E CB 1.577 31.302 29.700 0.042 0.000 1.237 78 E HN 0.300 nan 8.360 nan 0.000 0.418 79 P HA 0.282 nan 4.420 nan 0.000 0.277 79 P C -2.661 174.710 177.300 0.117 0.000 1.271 79 P CA -1.766 61.399 63.100 0.108 0.000 0.795 79 P CB 0.050 31.855 31.700 0.175 0.000 1.101 80 P HA 0.135 nan 4.420 nan 0.000 0.267 80 P C -0.396 176.984 177.300 0.134 0.000 1.200 80 P CA 0.598 63.794 63.100 0.159 0.000 0.772 80 P CB 0.290 32.081 31.700 0.152 0.000 0.855 81 L N 2.174 123.437 121.223 0.067 0.000 2.322 81 L HA 0.480 4.929 4.340 0.182 0.000 0.269 81 L C 0.205 177.176 176.870 0.169 0.000 1.012 81 L CA -1.025 53.842 54.840 0.045 0.000 0.815 81 L CB 0.900 42.778 42.059 -0.302 0.000 1.295 81 L HN 0.282 nan 8.230 nan 0.000 0.438 82 F N 3.131 123.138 119.950 0.094 0.000 2.434 82 F HA 0.329 4.970 4.527 0.189 0.000 0.358 82 F C -0.185 175.750 175.800 0.224 0.000 1.136 82 F CA 0.333 58.400 58.000 0.112 0.000 1.157 82 F CB -0.211 38.808 39.000 0.032 0.000 1.167 82 F HN 0.341 nan 8.300 nan 0.000 0.539 83 H N 7.158 126.077 119.070 -0.251 0.000 3.139 83 H HA 0.192 4.852 4.556 0.173 0.000 0.325 83 H C -2.642 172.586 175.328 -0.167 0.000 1.146 83 H CA -1.277 54.712 56.048 -0.099 0.000 1.351 83 H CB 2.329 32.094 29.762 0.005 0.000 2.005 83 H HN 0.230 nan 8.280 nan 0.000 0.517 84 P HA -0.065 nan 4.420 nan 0.000 0.218 84 P C 0.082 177.348 177.300 -0.056 0.000 1.146 84 P CA 1.548 64.516 63.100 -0.220 0.000 0.813 84 P CB 0.256 31.734 31.700 -0.371 0.000 0.778 85 N N -1.711 117.116 118.700 0.212 0.000 2.251 85 N HA 0.135 4.984 4.740 0.182 0.000 0.217 85 N C -0.882 174.618 175.510 -0.018 0.000 1.124 85 N CA -0.122 52.964 53.050 0.060 0.000 0.843 85 N CB 0.514 39.054 38.487 0.089 0.000 1.024 85 N HN -0.083 nan 8.380 nan 0.000 0.501 86 V N 1.632 121.567 119.914 0.034 0.000 2.409 86 V HA 0.266 4.496 4.120 0.182 0.000 0.291 86 V C -0.370 175.744 176.094 0.033 0.000 1.020 86 V CA -0.934 61.397 62.300 0.051 0.000 0.848 86 V CB 0.338 32.229 31.823 0.114 0.000 0.990 86 V HN 0.137 nan 8.190 nan 0.000 0.430 87 Y N 5.853 126.188 120.300 0.057 0.000 2.511 87 Y HA 0.126 4.678 4.550 0.003 0.000 0.347 87 Y C -1.114 174.820 175.900 0.058 0.000 1.257 87 Y CA -0.957 57.167 58.100 0.040 0.000 1.469 87 Y CB 0.214 38.685 38.460 0.018 0.000 1.353 87 Y HN 0.467 nan 8.280 nan 0.000 0.617 88 P HA -0.167 nan 4.420 nan 0.000 0.222 88 P C 1.270 178.655 177.300 0.142 0.000 1.147 88 P CA 2.044 65.244 63.100 0.166 0.000 0.790 88 P CB 0.105 31.888 31.700 0.138 0.000 0.780 89 S N -2.059 113.723 115.700 0.137 0.000 2.453 89 S HA 0.104 4.684 4.470 0.182 0.000 0.231 89 S C 1.802 176.461 174.600 0.097 0.000 1.005 89 S CA 1.086 59.331 58.200 0.076 0.000 0.949 89 S CB -1.067 62.133 63.200 0.001 0.000 0.774 89 S HN 0.273 nan 8.310 nan 0.000 0.510 90 G N 0.031 108.926 108.800 0.158 0.000 2.253 90 G HA2 -0.194 3.876 3.960 0.182 0.000 0.209 90 G HA3 -0.194 3.876 3.960 0.182 0.000 0.209 90 G C 0.188 175.195 174.900 0.178 0.000 0.997 90 G CA -0.066 45.143 45.100 0.183 0.000 0.640 90 G HN 0.592 nan 8.290 nan 0.000 0.496 91 T N 1.425 116.069 114.554 0.151 0.000 2.867 91 T HA 0.401 4.861 4.350 0.182 0.000 0.297 91 T C 0.319 175.131 174.700 0.187 0.000 0.989 91 T CA 0.772 62.945 62.100 0.122 0.000 1.159 91 T CB 2.054 70.989 68.868 0.111 0.000 0.928 91 T HN 0.935 nan 8.240 nan 0.000 0.538 92 V N 4.371 124.313 119.914 0.047 0.000 2.532 92 V HA 0.451 4.680 4.120 0.182 0.000 0.295 92 V C -0.242 175.848 176.094 -0.007 0.000 1.041 92 V CA -0.711 61.605 62.300 0.027 0.000 0.926 92 V CB 0.888 32.695 31.823 -0.027 0.000 0.992 92 V HN 1.097 nan 8.190 nan 0.000 0.457 93 C N 7.017 126.302 119.300 -0.025 0.000 2.341 93 C HA 0.827 5.396 4.460 0.182 0.000 0.338 93 C C -0.344 174.625 174.990 -0.035 0.000 1.257 93 C CA -0.750 58.253 59.018 -0.026 0.000 1.883 93 C CB 0.524 28.230 27.740 -0.057 0.000 2.334 93 C HN 0.779 nan 8.230 nan 0.000 0.524 94 L N 2.031 123.242 121.223 -0.020 0.000 2.505 94 L HA 0.365 4.815 4.340 0.182 0.000 0.259 94 L C 0.968 177.847 176.870 0.016 0.000 0.952 94 L CA 0.281 55.116 54.840 -0.008 0.000 0.840 94 L CB 1.991 44.044 42.059 -0.011 0.000 1.358 94 L HN 0.702 nan 8.230 nan 0.000 0.409 95 S N 2.381 118.094 115.700 0.022 0.000 2.383 95 S HA -0.131 4.448 4.470 0.182 0.000 0.229 95 S C 1.637 176.282 174.600 0.075 0.000 1.030 95 S CA 1.918 60.140 58.200 0.037 0.000 1.002 95 S CB -0.452 62.764 63.200 0.026 0.000 0.829 95 S HN 0.670 nan 8.310 nan 0.000 0.467 96 I N -1.346 119.276 120.570 0.086 0.000 3.176 96 I HA 0.110 4.389 4.170 0.182 0.000 0.275 96 I C 1.066 177.346 176.117 0.272 0.000 1.298 96 I CA 1.030 62.425 61.300 0.157 0.000 1.445 96 I CB -0.310 37.763 38.000 0.122 0.000 1.075 96 I HN 0.131 nan 8.210 nan 0.000 0.482 97 L N 1.117 122.422 121.223 0.138 0.000 2.700 97 L HA 0.375 4.824 4.340 0.182 0.000 0.234 97 L C -0.021 176.847 176.870 -0.003 0.000 1.156 97 L CA 0.140 55.006 54.840 0.043 0.000 0.946 97 L CB -0.018 42.013 42.059 -0.047 0.000 1.216 97 L HN 0.251 nan 8.230 nan 0.000 0.493 98 E N 0.300 120.552 120.200 0.085 0.000 2.191 98 E HA 0.085 4.544 4.350 0.182 0.000 0.263 98 E C 0.182 176.861 176.600 0.132 0.000 0.881 98 E CA -0.211 56.223 56.400 0.056 0.000 0.757 98 E CB 2.084 31.811 29.700 0.045 0.000 1.147 98 E HN 0.079 nan 8.360 nan 0.000 0.414 99 E N 2.337 122.587 120.200 0.083 0.000 2.118 99 E HA -0.224 4.235 4.350 0.182 0.000 0.195 99 E C 0.332 177.011 176.600 0.132 0.000 0.992 99 E CA 1.276 57.770 56.400 0.156 0.000 0.804 99 E CB 0.274 30.013 29.700 0.064 0.000 0.741 99 E HN 0.415 nan 8.360 nan 0.000 0.458 100 D N -0.480 119.965 120.400 0.075 0.000 2.336 100 D HA 0.051 4.800 4.640 0.182 0.000 0.229 100 D C 0.548 176.879 176.300 0.052 0.000 1.061 100 D CA 0.483 54.516 54.000 0.054 0.000 0.875 100 D CB 0.357 41.176 40.800 0.032 0.000 0.904 100 D HN 0.157 nan 8.370 nan 0.000 0.525 101 K N -0.518 119.925 120.400 0.073 0.000 4.650 101 K HA 0.163 4.593 4.320 0.182 0.000 0.256 101 K C 0.180 176.818 176.600 0.063 0.000 1.139 101 K CA -0.472 55.850 56.287 0.058 0.000 1.927 101 K CB 0.535 33.066 32.500 0.052 0.000 2.928 101 K HN -0.257 nan 8.250 nan 0.000 0.661 102 D N 0.279 120.726 120.400 0.077 0.000 2.369 102 D HA -0.013 4.737 4.640 0.182 0.000 0.211 102 D C -0.376 175.966 176.300 0.071 0.000 1.077 102 D CA -0.102 53.929 54.000 0.053 0.000 0.842 102 D CB 0.165 40.985 40.800 0.034 0.000 0.947 102 D HN 0.287 nan 8.370 nan 0.000 0.509 103 W N 2.678 123.971 121.300 -0.012 0.000 2.251 103 W HA 0.180 4.951 4.660 0.185 0.000 0.327 103 W C -0.417 176.094 176.519 -0.014 0.000 1.361 103 W CA 0.271 57.610 57.345 -0.009 0.000 1.234 103 W CB 0.518 29.975 29.460 -0.005 0.000 1.212 103 W HN -0.177 nan 8.180 nan 0.000 0.557 104 R N 4.494 124.257 120.500 -1.228 0.000 2.734 104 R HA 0.194 4.643 4.340 0.182 0.000 0.271 104 R C -2.051 173.540 176.300 -1.182 0.000 1.021 104 R CA -1.605 53.930 56.100 -0.941 0.000 0.893 104 R CB 1.226 31.256 30.300 -0.450 0.000 1.244 104 R HN 0.083 nan 8.270 nan 0.000 0.464 105 P HA -0.148 nan 4.420 nan 0.000 0.219 105 P C 0.831 177.900 177.300 -0.384 0.000 1.146 105 P CA 1.426 64.244 63.100 -0.471 0.000 0.808 105 P CB 0.173 31.719 31.700 -0.256 0.000 0.779 106 A N -0.836 121.781 122.820 -0.339 0.000 2.121 106 A HA -0.080 4.350 4.320 0.182 0.000 0.218 106 A C 1.143 178.601 177.584 -0.210 0.000 1.154 106 A CA 0.498 52.403 52.037 -0.221 0.000 0.679 106 A CB -1.225 17.671 19.000 -0.174 0.000 0.795 106 A HN 0.151 nan 8.150 nan 0.000 0.458 107 I N 1.828 122.190 120.570 -0.346 0.000 2.556 107 I HA 0.126 4.405 4.170 0.182 0.000 0.284 107 I C 0.880 176.977 176.117 -0.032 0.000 1.114 107 I CA -0.028 61.148 61.300 -0.207 0.000 1.418 107 I CB 0.985 38.803 38.000 -0.302 0.000 1.394 107 I HN 0.312 nan 8.210 nan 0.000 0.552 108 T N 2.660 117.245 114.554 0.052 0.000 2.948 108 T HA 0.499 4.958 4.350 0.182 0.000 0.285 108 T C 1.130 175.914 174.700 0.140 0.000 1.019 108 T CA -0.795 61.372 62.100 0.112 0.000 1.013 108 T CB 1.800 70.725 68.868 0.095 0.000 1.117 108 T HN 0.411 nan 8.240 nan 0.000 0.533 109 I N 0.453 121.097 120.570 0.123 0.000 2.286 109 I HA -0.087 4.192 4.170 0.182 0.000 0.248 109 I C 2.788 178.965 176.117 0.101 0.000 1.115 109 I CA 1.310 62.628 61.300 0.029 0.000 1.392 109 I CB -0.311 37.595 38.000 -0.156 0.000 1.065 109 I HN 0.801 nan 8.210 nan 0.000 0.418 110 K N 0.995 121.543 120.400 0.247 0.000 2.026 110 K HA -0.279 4.150 4.320 0.182 0.000 0.208 110 K C 2.226 178.885 176.600 0.097 0.000 1.048 110 K CA 1.693 58.144 56.287 0.273 0.000 0.929 110 K CB -0.149 32.479 32.500 0.213 0.000 0.713 110 K HN 0.290 nan 8.250 nan 0.000 0.439 111 Q N 0.531 120.379 119.800 0.080 0.000 2.084 111 Q HA -0.152 4.297 4.340 0.182 0.000 0.202 111 Q C 2.098 178.131 176.000 0.055 0.000 0.978 111 Q CA 1.598 57.431 55.803 0.050 0.000 0.844 111 Q CB -0.048 28.716 28.738 0.042 0.000 0.898 111 Q HN 0.430 nan 8.270 nan 0.000 0.426 112 I N 0.482 121.093 120.570 0.068 0.000 2.179 112 I HA -0.319 3.960 4.170 0.182 0.000 0.242 112 I C 2.232 178.370 176.117 0.035 0.000 1.088 112 I CA 0.994 62.322 61.300 0.046 0.000 1.357 112 I CB -0.230 37.784 38.000 0.023 0.000 1.051 112 I HN 0.265 nan 8.210 nan 0.000 0.409 113 L N 0.094 121.352 121.223 0.058 0.000 2.083 113 L HA -0.206 4.243 4.340 0.182 0.000 0.209 113 L C 2.504 179.519 176.870 0.241 0.000 1.083 113 L CA 1.203 56.141 54.840 0.163 0.000 0.752 113 L CB -0.461 41.754 42.059 0.260 0.000 0.899 113 L HN 0.286 nan 8.230 nan 0.000 0.433 114 L N -0.596 120.680 121.223 0.089 0.000 2.093 114 L HA -0.091 4.358 4.340 0.182 0.000 0.208 114 L C 2.654 179.583 176.870 0.098 0.000 1.085 114 L CA 1.182 56.072 54.840 0.084 0.000 0.755 114 L CB -0.971 41.077 42.059 -0.018 0.000 0.904 114 L HN 0.298 nan 8.230 nan 0.000 0.435 115 G N 0.303 109.140 108.800 0.062 0.000 2.418 115 G HA2 -0.206 3.864 3.960 0.182 0.000 0.217 115 G HA3 -0.206 3.864 3.960 0.182 0.000 0.217 115 G C 1.578 176.490 174.900 0.020 0.000 1.158 115 G CA 0.563 45.685 45.100 0.037 0.000 0.771 115 G HN 0.274 nan 8.290 nan 0.000 0.545 116 I N 0.178 120.763 120.570 0.026 0.000 2.315 116 I HA -0.176 4.103 4.170 0.182 0.000 0.248 116 I C 2.832 178.939 176.117 -0.017 0.000 1.117 116 I CA 1.211 62.504 61.300 -0.011 0.000 1.404 116 I CB -0.223 37.766 38.000 -0.018 0.000 1.071 116 I HN 0.259 nan 8.210 nan 0.000 0.419 117 Q N 1.186 121.037 119.800 0.086 0.000 2.084 117 Q HA -0.292 4.157 4.340 0.182 0.000 0.202 117 Q C 2.148 178.128 176.000 -0.032 0.000 0.978 117 Q CA 1.972 57.816 55.803 0.068 0.000 0.844 117 Q CB -0.061 28.853 28.738 0.293 0.000 0.898 117 Q HN 0.516 nan 8.270 nan 0.000 0.426 118 E N -0.049 120.160 120.200 0.014 0.000 2.077 118 E HA -0.215 4.245 4.350 0.182 0.000 0.193 118 E C 2.087 178.655 176.600 -0.055 0.000 0.989 118 E CA 0.967 57.365 56.400 -0.002 0.000 0.800 118 E CB -0.113 29.602 29.700 0.025 0.000 0.746 118 E HN 0.358 nan 8.360 nan 0.000 0.452 119 L N 1.090 122.264 121.223 -0.081 0.000 2.127 119 L HA -0.175 4.274 4.340 0.182 0.000 0.211 119 L C 2.093 178.886 176.870 -0.129 0.000 1.089 119 L CA 1.354 56.140 54.840 -0.090 0.000 0.757 119 L CB -0.347 41.636 42.059 -0.127 0.000 0.899 119 L HN 0.238 nan 8.230 nan 0.000 0.434 120 L N -0.437 120.538 121.223 -0.413 0.000 1.978 120 L HA -0.305 4.145 4.340 0.182 0.000 0.218 120 L C 2.101 178.643 176.870 -0.546 0.000 1.075 120 L CA 2.166 56.466 54.840 -0.901 0.000 0.767 120 L CB -0.760 40.405 42.059 -1.491 0.000 0.890 120 L HN 0.408 nan 8.230 nan 0.000 0.434 121 N N -1.042 117.466 118.700 -0.320 0.000 2.336 121 N HA -0.055 4.795 4.740 0.182 0.000 0.189 121 N C -0.140 175.468 175.510 0.164 0.000 1.113 121 N CA 0.332 53.456 53.050 0.124 0.000 0.858 121 N CB 0.493 39.092 38.487 0.186 0.000 0.970 121 N HN 0.168 nan 8.380 nan 0.000 0.471 122 E N 1.118 121.366 120.200 0.079 0.000 3.651 122 E HA 0.245 4.704 4.350 0.182 0.000 0.220 122 E C -2.569 174.050 176.600 0.031 0.000 1.222 122 E CA -1.664 54.775 56.400 0.063 0.000 1.114 122 E CB 1.008 30.735 29.700 0.045 0.000 1.278 122 E HN 0.365 nan 8.360 nan 0.000 0.412 123 P HA 0.019 nan 4.420 nan 0.000 0.272 123 P C 0.075 177.302 177.300 -0.122 0.000 1.230 123 P CA -0.377 62.673 63.100 -0.083 0.000 0.788 123 P CB 0.897 32.350 31.700 -0.412 0.000 0.949 124 N N 2.549 121.200 118.700 -0.081 0.000 2.767 124 N HA 0.063 4.913 4.740 0.182 0.000 0.238 124 N C 1.089 176.535 175.510 -0.108 0.000 1.083 124 N CA -0.332 52.673 53.050 -0.075 0.000 0.964 124 N CB -0.396 38.065 38.487 -0.043 0.000 1.252 124 N HN 0.149 nan 8.380 nan 0.000 0.512 125 I N 1.879 122.365 120.570 -0.140 0.000 2.567 125 I HA -0.178 4.102 4.170 0.182 0.000 0.257 125 I C 1.429 177.576 176.117 0.051 0.000 1.184 125 I CA 0.866 62.115 61.300 -0.085 0.000 1.451 125 I CB -0.731 37.190 38.000 -0.132 0.000 1.089 125 I HN 0.464 nan 8.210 nan 0.000 0.441 126 Q N 0.053 119.851 119.800 -0.004 0.000 2.297 126 Q HA 0.008 4.457 4.340 0.182 0.000 0.204 126 Q C 1.273 177.232 176.000 -0.069 0.000 0.962 126 Q CA 0.592 56.387 55.803 -0.012 0.000 0.879 126 Q CB -0.021 28.710 28.738 -0.013 0.000 0.947 126 Q HN 0.247 nan 8.270 nan 0.000 0.462 127 S N 1.205 116.853 115.700 -0.086 0.000 2.060 127 S HA 0.300 4.879 4.470 0.182 0.000 0.156 127 S C -2.669 171.836 174.600 -0.159 0.000 1.690 127 S CA -1.682 56.447 58.200 -0.118 0.000 1.238 127 S CB 0.272 63.423 63.200 -0.081 0.000 1.150 127 S HN -0.001 nan 8.310 nan 0.000 0.437 128 P HA 0.289 nan 4.420 nan 0.000 0.274 128 P C 0.134 177.266 177.300 -0.280 0.000 1.231 128 P CA -0.211 62.750 63.100 -0.231 0.000 0.790 128 P CB 1.426 32.931 31.700 -0.326 0.000 0.951 129 A N 2.211 124.832 122.820 -0.331 0.000 2.343 129 A HA 0.116 4.546 4.320 0.182 0.000 0.223 129 A C 0.815 178.187 177.584 -0.354 0.000 1.214 129 A CA 0.322 51.986 52.037 -0.622 0.000 0.900 129 A CB -0.145 18.241 19.000 -1.023 0.000 0.942 129 A HN 0.711 nan 8.150 nan 0.000 0.507 130 Q N -2.704 116.997 119.800 -0.165 0.000 2.345 130 Q HA 0.762 5.211 4.340 0.182 0.000 0.275 130 Q C 0.151 176.149 176.000 -0.004 0.000 1.063 130 Q CA -0.306 55.474 55.803 -0.038 0.000 0.819 130 Q CB 1.816 30.556 28.738 0.004 0.000 1.356 130 Q HN 0.057 nan 8.270 nan 0.000 0.418 131 A N 1.507 124.349 122.820 0.037 0.000 1.929 131 A HA -0.172 4.257 4.320 0.182 0.000 0.216 131 A C 1.852 179.519 177.584 0.137 0.000 1.176 131 A CA 1.665 53.750 52.037 0.079 0.000 0.628 131 A CB -0.510 18.531 19.000 0.068 0.000 0.816 131 A HN 0.932 nan 8.150 nan 0.000 0.444 132 E N 0.566 120.840 120.200 0.123 0.000 2.012 132 E HA -0.133 4.327 4.350 0.182 0.000 0.197 132 E C 2.054 178.756 176.600 0.170 0.000 1.007 132 E CA 2.012 58.516 56.400 0.172 0.000 0.816 132 E CB -0.543 29.288 29.700 0.217 0.000 0.762 132 E HN 0.425 nan 8.360 nan 0.000 0.451 133 A N -0.581 122.223 122.820 -0.026 0.000 1.933 133 A HA -0.179 4.250 4.320 0.182 0.000 0.218 133 A C 2.275 179.825 177.584 -0.057 0.000 1.175 133 A CA 1.694 53.531 52.037 -0.333 0.000 0.628 133 A CB -1.095 17.439 19.000 -0.777 0.000 0.814 133 A HN 0.592 nan 8.150 nan 0.000 0.444 134 Y N 1.177 121.404 120.300 -0.122 0.000 2.145 134 Y HA -0.198 4.467 4.550 0.191 0.000 0.286 134 Y C 2.631 178.534 175.900 0.005 0.000 1.145 134 Y CA 2.412 60.450 58.100 -0.103 0.000 1.148 134 Y CB -0.746 37.653 38.460 -0.102 0.000 0.981 134 Y HN 0.295 nan 8.280 nan 0.000 0.507 135 T N 1.420 116.028 114.554 0.091 0.000 2.684 135 T HA -0.211 4.248 4.350 0.182 0.000 0.267 135 T C 1.969 176.669 174.700 -0.000 0.000 1.036 135 T CA 2.205 64.326 62.100 0.034 0.000 1.148 135 T CB -0.480 68.469 68.868 0.134 0.000 0.863 135 T HN 0.376 nan 8.240 nan 0.000 0.436 136 I N -0.299 120.341 120.570 0.116 0.000 2.252 136 I HA -0.150 4.129 4.170 0.182 0.000 0.245 136 I C 2.255 178.437 176.117 0.107 0.000 1.102 136 I CA 1.380 62.788 61.300 0.180 0.000 1.385 136 I CB -0.448 37.794 38.000 0.403 0.000 1.064 136 I HN 0.225 nan 8.210 nan 0.000 0.414 137 Y N 1.242 121.460 120.300 -0.137 0.000 2.128 137 Y HA -0.349 4.312 4.550 0.185 0.000 0.284 137 Y C 2.700 178.385 175.900 -0.357 0.000 1.154 137 Y CA 1.915 59.726 58.100 -0.481 0.000 1.149 137 Y CB -0.318 37.625 38.460 -0.861 0.000 0.976 137 Y HN 0.191 nan 8.280 nan 0.000 0.505 138 C N -0.194 118.977 119.300 -0.215 0.000 2.464 138 C HA -0.079 4.490 4.460 0.182 0.000 0.278 138 C C 2.436 177.318 174.990 -0.180 0.000 1.375 138 C CA 1.030 59.901 59.018 -0.245 0.000 1.761 138 C CB -0.932 26.578 27.740 -0.382 0.000 1.944 138 C HN 0.619 nan 8.230 nan 0.000 0.509 139 Q N -0.345 119.379 119.800 -0.127 0.000 2.339 139 Q HA 0.111 4.560 4.340 0.182 0.000 0.205 139 Q C 0.420 176.382 176.000 -0.064 0.000 0.925 139 Q CA 0.602 56.361 55.803 -0.073 0.000 0.898 139 Q CB 0.321 29.041 28.738 -0.031 0.000 1.013 139 Q HN 0.466 nan 8.270 nan 0.000 0.504 140 N N -0.068 118.592 118.700 -0.066 0.000 2.732 140 N HA 0.087 4.936 4.740 0.182 0.000 0.247 140 N C -0.293 175.188 175.510 -0.048 0.000 1.305 140 N CA 0.034 53.057 53.050 -0.046 0.000 0.762 140 N CB 0.807 39.291 38.487 -0.005 0.000 1.361 140 N HN -0.093 nan 8.380 nan 0.000 0.545 141 R N 1.395 121.815 120.500 -0.134 0.000 2.091 141 R HA 0.011 4.460 4.340 0.182 0.000 0.238 141 R C 1.276 177.571 176.300 -0.008 0.000 1.136 141 R CA 1.811 57.811 56.100 -0.166 0.000 0.959 141 R CB -0.628 29.514 30.300 -0.262 0.000 0.856 141 R HN 0.360 nan 8.270 nan 0.000 0.437 142 V N 0.672 120.575 119.914 -0.019 0.000 2.343 142 V HA -0.205 4.025 4.120 0.182 0.000 0.247 142 V C 2.271 178.371 176.094 0.010 0.000 1.051 142 V CA 2.170 64.469 62.300 -0.002 0.000 1.036 142 V CB -0.575 31.238 31.823 -0.017 0.000 0.654 142 V HN 0.408 nan 8.190 nan 0.000 0.451 143 E N -0.261 119.949 120.200 0.018 0.000 2.072 143 E HA -0.256 4.203 4.350 0.182 0.000 0.191 143 E C 2.034 178.658 176.600 0.040 0.000 0.985 143 E CA 1.646 58.052 56.400 0.010 0.000 0.801 143 E CB -0.555 29.155 29.700 0.018 0.000 0.750 143 E HN 0.675 nan 8.360 nan 0.000 0.452 144 Y N 1.327 121.631 120.300 0.008 0.000 2.128 144 Y HA -0.192 4.463 4.550 0.175 0.000 0.284 144 Y C 1.921 177.864 175.900 0.071 0.000 1.154 144 Y CA 2.239 60.407 58.100 0.114 0.000 1.149 144 Y CB -0.098 38.426 38.460 0.106 0.000 0.976 144 Y HN 0.035 nan 8.280 nan 0.000 0.505 145 E N 0.686 120.919 120.200 0.055 0.000 2.153 145 E HA -0.223 4.236 4.350 0.182 0.000 0.194 145 E C 2.105 178.602 176.600 -0.171 0.000 0.988 145 E CA 1.325 57.684 56.400 -0.068 0.000 0.811 145 E CB -0.356 29.369 29.700 0.042 0.000 0.746 145 E HN 0.558 nan 8.360 nan 0.000 0.466 146 K N 1.009 121.330 120.400 -0.131 0.000 2.057 146 K HA -0.143 4.286 4.320 0.182 0.000 0.207 146 K C 2.272 178.734 176.600 -0.231 0.000 1.049 146 K CA 1.209 57.407 56.287 -0.149 0.000 0.931 146 K CB 0.008 32.442 32.500 -0.110 0.000 0.714 146 K HN -0.100 nan 8.250 nan 0.000 0.440 147 R N 0.189 120.505 120.500 -0.306 0.000 2.115 147 R HA -0.071 4.378 4.340 0.182 0.000 0.230 147 R C 2.038 178.057 176.300 -0.470 0.000 1.111 147 R CA 1.088 56.914 56.100 -0.456 0.000 0.976 147 R CB -0.015 29.839 30.300 -0.744 0.000 0.870 147 R HN 0.064 nan 8.270 nan 0.000 0.445 148 V N 0.827 120.439 119.914 -0.504 0.000 2.358 148 V HA -0.207 4.023 4.120 0.182 0.000 0.246 148 V C 2.319 178.097 176.094 -0.527 0.000 1.047 148 V CA 1.805 63.712 62.300 -0.656 0.000 1.035 148 V CB -0.444 30.849 31.823 -0.883 0.000 0.658 148 V HN 0.368 nan 8.190 nan 0.000 0.452 149 R N 0.123 120.408 120.500 -0.358 0.000 2.096 149 R HA -0.114 4.335 4.340 0.182 0.000 0.235 149 R C 2.423 178.619 176.300 -0.173 0.000 1.127 149 R CA 1.451 57.417 56.100 -0.223 0.000 0.968 149 R CB -0.586 29.624 30.300 -0.150 0.000 0.861 149 R HN 0.534 nan 8.270 nan 0.000 0.440 150 A N 1.128 123.830 122.820 -0.196 0.000 1.902 150 A HA -0.243 4.186 4.320 0.182 0.000 0.217 150 A C 2.118 179.605 177.584 -0.161 0.000 1.181 150 A CA 1.428 53.362 52.037 -0.171 0.000 0.623 150 A CB -0.482 18.402 19.000 -0.192 0.000 0.818 150 A HN 0.396 nan 8.150 nan 0.000 0.443 151 Q N -0.509 119.195 119.800 -0.159 0.000 2.119 151 Q HA -0.069 4.381 4.340 0.182 0.000 0.201 151 Q C 2.085 178.173 176.000 0.146 0.000 0.972 151 Q CA 1.471 57.256 55.803 -0.030 0.000 0.847 151 Q CB -0.345 28.412 28.738 0.030 0.000 0.903 151 Q HN 0.575 nan 8.270 nan 0.000 0.433 152 A N 1.283 124.163 122.820 0.100 0.000 1.898 152 A HA -0.196 4.234 4.320 0.182 0.000 0.216 152 A C 2.039 179.657 177.584 0.057 0.000 1.181 152 A CA 1.615 53.788 52.037 0.227 0.000 0.620 152 A CB -0.525 18.570 19.000 0.158 0.000 0.819 152 A HN 0.404 nan 8.150 nan 0.000 0.442 153 K N 0.007 120.390 120.400 -0.028 0.000 2.097 153 K HA -0.148 4.282 4.320 0.182 0.000 0.205 153 K C 2.120 178.648 176.600 -0.119 0.000 1.050 153 K CA 1.609 57.857 56.287 -0.065 0.000 0.938 153 K CB -0.174 32.280 32.500 -0.077 0.000 0.718 153 K HN 0.434 nan 8.250 nan 0.000 0.442 154 K N -0.293 119.983 120.400 -0.205 0.000 2.147 154 K HA -0.123 4.306 4.320 0.182 0.000 0.205 154 K C 0.473 176.781 176.600 -0.488 0.000 1.049 154 K CA 1.195 57.241 56.287 -0.401 0.000 0.936 154 K CB 0.028 32.160 32.500 -0.613 0.000 0.722 154 K HN 0.091 nan 8.250 nan 0.000 0.446 155 F N 0.773 120.685 119.950 -0.064 0.000 2.750 155 F HA 0.351 4.986 4.527 0.180 0.000 0.297 155 F C 0.237 175.910 175.800 -0.210 0.000 1.138 155 F CA -0.737 57.183 58.000 -0.134 0.000 1.346 155 F CB 0.260 39.153 39.000 -0.178 0.000 0.965 155 F HN -0.068 nan 8.300 nan 0.000 0.514 156 A N 2.191 124.990 122.820 -0.035 0.000 2.409 156 A HA 0.523 4.952 4.320 0.182 0.000 0.262 156 A C -1.538 176.026 177.584 -0.034 0.000 1.113 156 A CA -1.013 50.993 52.037 -0.053 0.000 0.790 156 A CB -0.260 18.715 19.000 -0.041 0.000 1.046 156 A HN 0.118 nan 8.150 nan 0.000 0.496 157 P HA 0.000 nan 4.420 nan 0.000 0.216 157 P CA 0.000 63.087 63.100 -0.021 0.000 0.800 157 P CB 0.000 31.682 31.700 -0.030 0.000 0.726