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 2auw_1_A DATA FIRST_RESID 4 DATA SEQUENCE YFFPKLTAVE ALAPYRLRTT WSTGEVLEVD VGDILRKIPD LAPILDPEAF DATA SEQUENCE ARVHIAEWEG SVEWFDTEFG RDNVYAWAKE QAGEVSHEXF GDWXHRNNLS DATA SEQUENCE LTTAAEALGI SRRXVSYYRT AHKIIPRTIW LACLGWEATR PETKTLPRTL DATA SEQUENCE P 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 4 Y HA 0.000 nan 4.550 nan 0.000 0.201 4 Y C 0.000 175.998 175.900 0.163 0.000 1.272 4 Y CA 0.000 58.170 58.100 0.117 0.000 1.940 4 Y CB 0.000 38.507 38.460 0.078 0.000 1.050 5 F N 1.683 121.627 119.950 -0.009 0.000 2.607 5 F HA 0.546 5.073 4.527 -0.000 0.000 0.322 5 F C -0.499 175.177 175.800 -0.207 0.000 1.176 5 F CA -1.491 56.384 58.000 -0.208 0.000 0.977 5 F CB 1.493 40.369 39.000 -0.206 0.000 1.242 5 F HN 0.538 nan 8.300 nan 0.000 0.465 6 F N 6.190 125.500 119.950 -1.066 0.000 2.147 6 F HA 0.429 4.955 4.527 -0.000 0.000 0.291 6 F C -1.624 173.665 175.800 -0.853 0.000 1.093 6 F CA 0.292 57.768 58.000 -0.873 0.000 1.263 6 F CB -1.002 37.428 39.000 -0.949 0.000 1.036 6 F HN 0.257 nan 8.300 nan 0.000 0.481 7 P HA 0.043 nan 4.420 nan 0.000 0.266 7 P C -1.308 175.811 177.300 -0.301 0.000 1.195 7 P CA 0.410 62.988 63.100 -0.869 0.000 0.768 7 P CB 0.508 31.642 31.700 -0.942 0.000 0.838 8 K N 1.965 122.278 120.400 -0.146 0.000 2.206 8 K HA 0.387 4.706 4.320 -0.000 0.000 0.264 8 K C -0.500 176.172 176.600 0.121 0.000 0.967 8 K CA -1.032 55.255 56.287 0.001 0.000 0.844 8 K CB 1.051 33.464 32.500 -0.146 0.000 1.099 8 K HN 0.289 nan 8.250 nan 0.000 0.441 9 L N 3.374 124.566 121.223 -0.052 0.000 2.361 9 L HA 0.074 4.414 4.340 -0.000 0.000 0.278 9 L C 0.940 177.604 176.870 -0.344 0.000 1.113 9 L CA 0.915 55.429 54.840 -0.543 0.000 0.849 9 L CB 0.711 42.393 42.059 -0.629 0.000 1.155 9 L HN 0.875 nan 8.230 nan 0.000 0.452 10 T N 1.276 115.616 114.554 -0.356 0.000 2.969 10 T HA 0.646 4.996 4.350 -0.000 0.000 0.250 10 T C 0.401 174.972 174.700 -0.215 0.000 1.021 10 T CA 0.290 62.260 62.100 -0.217 0.000 1.003 10 T CB 0.224 69.010 68.868 -0.138 0.000 1.040 10 T HN 0.725 nan 8.240 nan 0.000 0.492 11 A N 0.420 123.068 122.820 -0.287 0.000 2.547 11 A HA 0.775 5.095 4.320 -0.000 0.000 0.297 11 A C -1.569 175.849 177.584 -0.277 0.000 1.056 11 A CA -0.714 51.186 52.037 -0.228 0.000 0.688 11 A CB 2.144 21.052 19.000 -0.153 0.000 1.282 11 A HN 0.613 nan 8.150 nan 0.000 0.400 12 V N 1.979 121.758 119.914 -0.226 0.000 2.686 12 V HA 0.782 4.902 4.120 -0.000 0.000 0.306 12 V C -0.858 175.138 176.094 -0.163 0.000 1.065 12 V CA -0.210 61.965 62.300 -0.208 0.000 0.894 12 V CB 1.736 33.403 31.823 -0.260 0.000 1.004 12 V HN 1.165 nan 8.190 nan 0.000 0.424 13 E N 5.567 125.700 120.200 -0.112 0.000 2.312 13 E HA 0.837 5.187 4.350 -0.000 0.000 0.267 13 E C -0.799 175.761 176.600 -0.067 0.000 0.894 13 E CA -1.007 55.339 56.400 -0.090 0.000 0.773 13 E CB 2.337 32.008 29.700 -0.049 0.000 1.241 13 E HN 0.931 nan 8.360 nan 0.000 0.432 14 A N 3.888 126.654 122.820 -0.090 0.000 2.320 14 A HA 0.455 4.775 4.320 -0.000 0.000 0.287 14 A C 0.030 177.671 177.584 0.095 0.000 1.181 14 A CA -0.629 51.375 52.037 -0.055 0.000 0.831 14 A CB 0.087 18.953 19.000 -0.224 0.000 1.102 14 A HN 0.649 nan 8.150 nan 0.000 0.513 15 L N 1.832 123.178 121.223 0.204 0.000 3.011 15 L HA 0.607 4.947 4.340 -0.000 0.000 0.185 15 L C 1.209 178.210 176.870 0.218 0.000 1.457 15 L CA -0.825 54.120 54.840 0.175 0.000 1.482 15 L CB -0.082 42.065 42.059 0.147 0.000 2.432 15 L HN 0.690 nan 8.230 nan 0.000 0.546 16 A N 0.056 122.947 122.820 0.118 0.000 2.488 16 A HA 0.356 4.676 4.320 -0.000 0.000 0.249 16 A C -2.281 175.262 177.584 -0.068 0.000 1.083 16 A CA -1.037 51.017 52.037 0.028 0.000 0.768 16 A CB -0.784 18.207 19.000 -0.014 0.000 1.017 16 A HN 0.293 nan 8.150 nan 0.000 0.496 17 P HA -0.015 nan 4.420 nan 0.000 0.261 17 P C -0.944 175.911 177.300 -0.741 0.000 1.165 17 P CA 1.114 63.556 63.100 -1.097 0.000 0.759 17 P CB -0.062 30.684 31.700 -1.590 0.000 0.772 18 Y N 2.319 122.463 120.300 -0.261 0.000 2.553 18 Y HA 0.343 4.893 4.550 -0.000 0.000 0.369 18 Y C 1.043 177.007 175.900 0.106 0.000 0.964 18 Y CA -0.433 57.371 58.100 -0.492 0.000 1.156 18 Y CB 0.433 38.573 38.460 -0.535 0.000 1.218 18 Y HN 0.181 nan 8.280 nan 0.000 0.630 19 R N 1.474 122.168 120.500 0.324 0.000 2.474 19 R HA 0.736 5.076 4.340 -0.000 0.000 0.295 19 R C -1.385 175.178 176.300 0.437 0.000 0.980 19 R CA -0.444 55.858 56.100 0.336 0.000 0.934 19 R CB 0.932 31.344 30.300 0.186 0.000 1.101 19 R HN 0.436 nan 8.270 nan 0.000 0.469 20 L N 3.209 124.644 121.223 0.355 0.000 2.341 20 L HA 0.582 4.921 4.340 -0.000 0.000 0.267 20 L C -0.201 176.773 176.870 0.174 0.000 1.009 20 L CA -1.029 53.967 54.840 0.260 0.000 0.819 20 L CB 2.156 44.383 42.059 0.280 0.000 1.323 20 L HN 0.539 nan 8.230 nan 0.000 0.425 21 R N 1.016 121.577 120.500 0.102 0.000 2.310 21 R HA 0.453 4.793 4.340 -0.000 0.000 0.324 21 R C -0.864 175.453 176.300 0.028 0.000 0.955 21 R CA -0.306 55.840 56.100 0.076 0.000 0.830 21 R CB 1.357 31.687 30.300 0.051 0.000 1.154 21 R HN 0.743 nan 8.270 nan 0.000 0.458 22 T N 0.077 114.671 114.554 0.066 0.000 2.823 22 T HA 0.486 4.836 4.350 -0.000 0.000 0.279 22 T C -0.240 174.398 174.700 -0.104 0.000 0.998 22 T CA -0.649 61.409 62.100 -0.070 0.000 0.994 22 T CB 1.987 70.888 68.868 0.054 0.000 0.960 22 T HN 0.317 nan 8.240 nan 0.000 0.448 23 T N 3.152 117.484 114.554 -0.370 0.000 2.841 23 T HA 0.591 4.941 4.350 -0.000 0.000 0.283 23 T C -1.208 173.242 174.700 -0.417 0.000 1.000 23 T CA -0.549 61.430 62.100 -0.202 0.000 0.977 23 T CB 0.646 69.448 68.868 -0.111 0.000 0.979 23 T HN 0.719 nan 8.240 nan 0.000 0.446 24 W N 0.551 121.871 121.300 0.034 0.000 2.820 24 W HA 0.420 5.080 4.660 -0.000 0.000 0.350 24 W C 1.611 178.112 176.519 -0.031 0.000 1.116 24 W CA -0.941 56.417 57.345 0.022 0.000 1.146 24 W CB 0.867 30.394 29.460 0.112 0.000 1.433 24 W HN 0.679 nan 8.180 nan 0.000 0.561 25 S N -1.315 114.471 115.700 0.145 0.000 2.419 25 S HA -0.228 4.242 4.470 -0.000 0.000 0.233 25 S C 1.535 176.147 174.600 0.020 0.000 1.016 25 S CA 1.779 59.977 58.200 -0.002 0.000 0.974 25 S CB -1.244 61.870 63.200 -0.143 0.000 0.786 25 S HN 0.630 nan 8.310 nan 0.000 0.492 26 T N -2.255 112.344 114.554 0.075 0.000 3.098 26 T HA 0.343 4.693 4.350 -0.000 0.000 0.266 26 T C 1.730 176.491 174.700 0.101 0.000 1.145 26 T CA 1.004 63.158 62.100 0.091 0.000 1.092 26 T CB -0.816 68.116 68.868 0.107 0.000 0.908 26 T HN 1.271 nan 8.240 nan 0.000 0.526 27 G N 0.823 109.692 108.800 0.115 0.000 2.199 27 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.254 27 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.254 27 G C -0.175 174.800 174.900 0.126 0.000 0.982 27 G CA 0.054 45.212 45.100 0.096 0.000 0.632 27 G HN 0.659 nan 8.290 nan 0.000 0.529 28 E N -0.146 120.165 120.200 0.185 0.000 2.392 28 E HA 0.439 4.789 4.350 -0.000 0.000 0.264 28 E C -0.195 176.575 176.600 0.283 0.000 1.024 28 E CA -0.064 56.456 56.400 0.201 0.000 0.903 28 E CB 1.727 31.536 29.700 0.182 0.000 0.963 28 E HN 0.122 nan 8.360 nan 0.000 0.432 29 V N 5.306 125.338 119.914 0.197 0.000 2.376 29 V HA 0.313 4.433 4.120 -0.000 0.000 0.287 29 V C -0.507 175.690 176.094 0.173 0.000 1.015 29 V CA -0.540 61.873 62.300 0.188 0.000 0.834 29 V CB 0.731 32.615 31.823 0.101 0.000 1.001 29 V HN 0.466 nan 8.190 nan 0.000 0.428 30 L N 4.602 125.972 121.223 0.245 0.000 2.365 30 L HA 0.651 4.991 4.340 -0.000 0.000 0.273 30 L C -0.023 176.954 176.870 0.178 0.000 1.000 30 L CA -0.602 54.344 54.840 0.177 0.000 0.819 30 L CB 2.336 44.478 42.059 0.138 0.000 1.284 30 L HN 0.528 nan 8.230 nan 0.000 0.418 31 E N 1.875 122.150 120.200 0.125 0.000 2.248 31 E HA 0.658 5.008 4.350 -0.000 0.000 0.272 31 E C -1.214 175.474 176.600 0.146 0.000 1.008 31 E CA -0.696 55.784 56.400 0.134 0.000 0.856 31 E CB 3.202 32.965 29.700 0.105 0.000 1.120 31 E HN 0.250 nan 8.360 nan 0.000 0.397 32 V N 1.646 121.671 119.914 0.185 0.000 2.924 32 V HA 0.137 4.256 4.120 -0.000 0.000 0.300 32 V C -1.761 174.473 176.094 0.234 0.000 1.227 32 V CA -0.769 61.658 62.300 0.211 0.000 0.954 32 V CB 2.167 34.161 31.823 0.284 0.000 1.055 32 V HN 0.721 nan 8.190 nan 0.000 0.429 33 D N 4.029 124.536 120.400 0.179 0.000 2.232 33 D HA 0.369 5.009 4.640 -0.000 0.000 0.242 33 D C 0.567 176.950 176.300 0.138 0.000 1.093 33 D CA 0.120 54.220 54.000 0.166 0.000 0.845 33 D CB 2.143 42.996 40.800 0.089 0.000 1.124 33 D HN 0.706 nan 8.370 nan 0.000 0.467 34 V N 1.885 121.933 119.914 0.222 0.000 3.319 34 V HA 0.376 4.496 4.120 -0.000 0.000 0.317 34 V C 1.571 177.673 176.094 0.014 0.000 1.411 34 V CA 0.478 62.857 62.300 0.131 0.000 1.112 34 V CB 0.472 32.561 31.823 0.443 0.000 1.031 34 V HN 0.521 nan 8.190 nan 0.000 0.448 35 G N 0.901 109.705 108.800 0.007 0.000 2.446 35 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.217 35 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.217 35 G C 1.070 175.852 174.900 -0.197 0.000 1.168 35 G CA 1.310 46.333 45.100 -0.127 0.000 0.771 35 G HN 0.496 nan 8.290 nan 0.000 0.551 36 D N 0.162 120.466 120.400 -0.159 0.000 2.104 36 D HA -0.105 4.535 4.640 -0.000 0.000 0.194 36 D C 2.299 178.477 176.300 -0.204 0.000 0.994 36 D CA 0.539 54.433 54.000 -0.176 0.000 0.830 36 D CB -0.229 40.461 40.800 -0.185 0.000 0.959 36 D HN 0.341 nan 8.370 nan 0.000 0.452 37 I N 0.257 120.669 120.570 -0.263 0.000 2.315 37 I HA -0.192 3.978 4.170 -0.000 0.000 0.248 37 I C 2.017 178.083 176.117 -0.086 0.000 1.117 37 I CA 0.661 61.825 61.300 -0.227 0.000 1.404 37 I CB 0.113 37.852 38.000 -0.434 0.000 1.071 37 I HN -0.031 nan 8.210 nan 0.000 0.419 38 L N 0.232 121.397 121.223 -0.096 0.000 2.083 38 L HA -0.183 4.156 4.340 -0.000 0.000 0.209 38 L C 2.605 179.357 176.870 -0.197 0.000 1.083 38 L CA 1.232 55.985 54.840 -0.145 0.000 0.752 38 L CB -0.579 41.284 42.059 -0.325 0.000 0.899 38 L HN 0.173 nan 8.230 nan 0.000 0.433 39 R N -0.332 120.037 120.500 -0.218 0.000 2.153 39 R HA -0.099 4.240 4.340 -0.000 0.000 0.218 39 R C 2.233 178.467 176.300 -0.110 0.000 1.072 39 R CA 0.638 56.636 56.100 -0.169 0.000 0.990 39 R CB -0.026 30.177 30.300 -0.163 0.000 0.889 39 R HN 0.271 nan 8.270 nan 0.000 0.452 40 K N 0.769 121.108 120.400 -0.101 0.000 2.076 40 K HA 0.044 4.364 4.320 -0.000 0.000 0.204 40 K C 0.305 176.877 176.600 -0.046 0.000 1.051 40 K CA 0.729 56.971 56.287 -0.073 0.000 0.949 40 K CB 0.286 32.735 32.500 -0.086 0.000 0.726 40 K HN 0.028 nan 8.250 nan 0.000 0.443 41 I N 2.570 123.121 120.570 -0.031 0.000 2.297 41 I HA 0.117 4.287 4.170 -0.000 0.000 0.291 41 I C -1.938 174.166 176.117 -0.022 0.000 1.033 41 I CA -2.246 59.051 61.300 -0.004 0.000 1.253 41 I CB 1.523 39.551 38.000 0.046 0.000 1.396 41 I HN -0.041 nan 8.210 nan 0.000 0.476 42 P HA -0.163 nan 4.420 nan 0.000 0.216 42 P C 0.701 177.975 177.300 -0.043 0.000 1.153 42 P CA 1.420 64.499 63.100 -0.036 0.000 0.858 42 P CB 0.139 31.822 31.700 -0.028 0.000 0.789 43 D N -0.783 119.598 120.400 -0.032 0.000 2.265 43 D HA -0.114 4.525 4.640 -0.000 0.000 0.208 43 D C 1.414 177.676 176.300 -0.064 0.000 0.977 43 D CA 0.796 54.771 54.000 -0.043 0.000 0.871 43 D CB -0.602 40.188 40.800 -0.016 0.000 0.925 43 D HN 0.210 nan 8.370 nan 0.000 0.485 44 L N 0.036 121.227 121.223 -0.054 0.000 2.592 44 L HA 0.265 4.604 4.340 -0.000 0.000 0.227 44 L C 2.180 178.985 176.870 -0.109 0.000 1.127 44 L CA -0.220 54.572 54.840 -0.080 0.000 0.884 44 L CB -0.143 41.881 42.059 -0.057 0.000 1.065 44 L HN 0.027 nan 8.230 nan 0.000 0.457 45 A N 1.387 124.150 122.820 -0.095 0.000 1.908 45 A HA -0.119 4.201 4.320 -0.000 0.000 0.218 45 A C -0.055 177.486 177.584 -0.070 0.000 1.181 45 A CA 1.517 53.499 52.037 -0.091 0.000 0.627 45 A CB -1.571 17.386 19.000 -0.072 0.000 0.818 45 A HN 0.273 nan 8.150 nan 0.000 0.445 46 P HA -0.119 nan 4.420 nan 0.000 0.220 46 P C 1.020 178.385 177.300 0.110 0.000 1.144 46 P CA 0.869 63.969 63.100 -0.001 0.000 0.800 46 P CB -0.121 31.498 31.700 -0.134 0.000 0.772 47 I N -1.917 118.672 120.570 0.031 0.000 2.928 47 I HA -0.112 4.058 4.170 -0.000 0.000 0.266 47 I C 1.914 178.016 176.117 -0.025 0.000 1.234 47 I CA 0.636 61.898 61.300 -0.064 0.000 1.483 47 I CB -0.418 37.312 38.000 -0.450 0.000 1.097 47 I HN -0.088 nan 8.210 nan 0.000 0.455 48 L N 0.342 121.524 121.223 -0.067 0.000 2.275 48 L HA -0.137 4.203 4.340 -0.000 0.000 0.215 48 L C 0.904 177.886 176.870 0.188 0.000 1.119 48 L CA 0.490 55.306 54.840 -0.040 0.000 0.790 48 L CB -0.584 41.389 42.059 -0.144 0.000 0.919 48 L HN 0.244 nan 8.230 nan 0.000 0.443 49 D N 0.660 121.141 120.400 0.136 0.000 2.412 49 D HA -0.014 4.625 4.640 -0.000 0.000 0.257 49 D C -1.619 174.797 176.300 0.193 0.000 1.217 49 D CA -1.696 52.389 54.000 0.142 0.000 0.897 49 D CB 1.186 42.060 40.800 0.123 0.000 1.132 49 D HN -0.100 nan 8.370 nan 0.000 0.493 50 P HA -0.149 nan 4.420 nan 0.000 0.218 50 P C 0.788 178.205 177.300 0.195 0.000 1.146 50 P CA 1.153 64.341 63.100 0.147 0.000 0.813 50 P CB 0.270 31.997 31.700 0.044 0.000 0.778 51 E N -0.633 119.659 120.200 0.153 0.000 2.046 51 E HA -0.093 4.257 4.350 -0.000 0.000 0.190 51 E C 2.165 178.864 176.600 0.164 0.000 0.982 51 E CA 1.200 57.681 56.400 0.135 0.000 0.800 51 E CB -0.585 29.174 29.700 0.100 0.000 0.756 51 E HN 0.116 nan 8.360 nan 0.000 0.449 52 A N 0.544 123.476 122.820 0.186 0.000 1.930 52 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 52 A C 1.966 179.714 177.584 0.273 0.000 1.175 52 A CA 0.897 53.043 52.037 0.182 0.000 0.627 52 A CB -0.676 18.451 19.000 0.211 0.000 0.815 52 A HN 0.340 nan 8.150 nan 0.000 0.443 53 F N 1.280 121.326 119.950 0.159 0.000 2.095 53 F HA -0.135 4.392 4.527 -0.000 0.000 0.298 53 F C 2.477 178.543 175.800 0.444 0.000 1.104 53 F CA 1.231 59.400 58.000 0.282 0.000 1.232 53 F CB -0.544 38.608 39.000 0.254 0.000 0.987 53 F HN 0.238 nan 8.300 nan 0.000 0.475 54 A N 0.214 123.188 122.820 0.255 0.000 2.084 54 A HA -0.215 4.104 4.320 -0.000 0.000 0.221 54 A C 2.196 179.789 177.584 0.016 0.000 1.161 54 A CA 1.485 53.577 52.037 0.091 0.000 0.653 54 A CB -0.838 18.233 19.000 0.118 0.000 0.802 54 A HN 0.490 nan 8.150 nan 0.000 0.457 55 R N -0.773 119.776 120.500 0.081 0.000 2.323 55 R HA 0.108 4.448 4.340 -0.000 0.000 0.198 55 R C 0.398 176.646 176.300 -0.088 0.000 0.988 55 R CA -0.073 56.044 56.100 0.029 0.000 1.041 55 R CB -0.376 29.956 30.300 0.054 0.000 0.926 55 R HN 0.349 nan 8.270 nan 0.000 0.476 56 V N 2.999 122.707 119.914 -0.344 0.000 2.694 56 V HA -0.050 4.070 4.120 -0.000 0.000 0.306 56 V C -0.034 175.769 176.094 -0.486 0.000 1.054 56 V CA 0.496 62.251 62.300 -0.909 0.000 1.161 56 V CB 0.459 31.673 31.823 -1.014 0.000 0.916 56 V HN 0.433 nan 8.190 nan 0.000 0.490 57 H N 4.197 122.921 119.070 -0.578 0.000 2.990 57 H HA 0.459 5.015 4.556 -0.000 0.000 0.336 57 H C -0.948 174.172 175.328 -0.346 0.000 1.306 57 H CA -1.236 54.591 56.048 -0.368 0.000 1.118 57 H CB 1.170 30.774 29.762 -0.264 0.000 1.856 57 H HN 0.502 nan 8.280 nan 0.000 0.538 58 I N 1.582 122.063 120.570 -0.149 0.000 2.496 58 I HA 0.310 4.480 4.170 -0.000 0.000 0.285 58 I C 0.973 177.093 176.117 0.005 0.000 1.080 58 I CA -0.406 60.806 61.300 -0.147 0.000 1.404 58 I CB 0.983 38.905 38.000 -0.130 0.000 1.403 58 I HN 0.635 nan 8.210 nan 0.000 0.539 59 A N 6.029 128.823 122.820 -0.043 0.000 2.440 59 A HA 0.115 4.434 4.320 -0.000 0.000 0.251 59 A C 0.340 177.969 177.584 0.076 0.000 1.089 59 A CA -0.365 51.706 52.037 0.055 0.000 0.779 59 A CB 0.185 19.202 19.000 0.028 0.000 1.022 59 A HN 0.781 nan 8.150 nan 0.000 0.492 60 E N 2.175 122.443 120.200 0.112 0.000 2.265 60 E HA 0.114 4.464 4.350 -0.000 0.000 0.272 60 E C 0.307 177.080 176.600 0.289 0.000 1.067 60 E CA 0.068 56.553 56.400 0.142 0.000 0.900 60 E CB 0.131 29.895 29.700 0.107 0.000 1.017 60 E HN 0.847 nan 8.360 nan 0.000 0.431 61 W N 3.334 124.627 121.300 -0.012 0.000 0.205 61 W HA -0.276 4.384 4.660 -0.000 0.000 0.213 61 W C 0.365 176.883 176.519 -0.002 0.000 0.911 61 W CA 0.954 58.296 57.345 -0.005 0.000 0.323 61 W CB -1.042 28.419 29.460 0.001 0.000 1.903 61 W HN 0.679 nan 8.180 nan 0.000 0.868 62 E N 1.222 121.474 120.200 0.087 0.000 2.435 62 E HA 0.252 4.602 4.350 -0.000 0.000 0.195 62 E C 1.529 178.095 176.600 -0.057 0.000 1.029 62 E CA 0.928 57.312 56.400 -0.026 0.000 0.865 62 E CB -0.389 29.361 29.700 0.083 0.000 0.833 62 E HN 0.510 nan 8.360 nan 0.000 0.510 63 G N 2.525 111.299 108.800 -0.044 0.000 2.198 63 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.260 63 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.260 63 G C 0.313 175.180 174.900 -0.056 0.000 1.025 63 G CA 0.650 45.714 45.100 -0.060 0.000 0.769 63 G HN 0.432 nan 8.290 nan 0.000 0.507 64 S N -1.677 113.996 115.700 -0.044 0.000 2.687 64 S HA 0.751 5.221 4.470 -0.000 0.000 0.283 64 S C 0.184 174.712 174.600 -0.121 0.000 1.170 64 S CA -0.625 57.549 58.200 -0.043 0.000 1.008 64 S CB 2.627 65.830 63.200 0.004 0.000 1.026 64 S HN 0.849 nan 8.310 nan 0.000 0.541 65 V N 1.840 121.690 119.914 -0.107 0.000 2.455 65 V HA 0.407 4.527 4.120 -0.000 0.000 0.273 65 V C 0.315 176.147 176.094 -0.436 0.000 1.045 65 V CA 0.034 62.168 62.300 -0.278 0.000 0.976 65 V CB 0.288 32.059 31.823 -0.087 0.000 0.993 65 V HN 0.968 nan 8.190 nan 0.000 0.475 66 E N 4.609 124.346 120.200 -0.772 0.000 2.314 66 E HA 0.312 4.661 4.350 -0.000 0.000 0.272 66 E C -0.571 175.392 176.600 -1.061 0.000 0.884 66 E CA -0.592 55.397 56.400 -0.685 0.000 0.753 66 E CB 1.665 31.073 29.700 -0.487 0.000 1.213 66 E HN 0.620 nan 8.360 nan 0.000 0.432 67 W N 2.694 123.761 121.300 -0.389 0.000 3.330 67 W HA 0.139 4.799 4.660 -0.000 0.000 0.243 67 W C 1.164 177.452 176.519 -0.384 0.000 0.954 67 W CA 0.023 57.132 57.345 -0.393 0.000 2.074 67 W CB 0.024 29.286 29.460 -0.330 0.000 1.096 67 W HN 0.568 nan 8.180 nan 0.000 0.643 68 F N -0.250 119.847 119.950 0.244 0.000 2.480 68 F HA 0.108 4.635 4.527 -0.000 0.000 0.280 68 F C 0.103 175.969 175.800 0.110 0.000 1.002 68 F CA 0.719 58.814 58.000 0.158 0.000 1.325 68 F CB -0.035 39.032 39.000 0.112 0.000 1.134 68 F HN -0.367 nan 8.300 nan 0.000 0.646 69 D N -0.136 120.437 120.400 0.288 0.000 2.337 69 D HA 0.125 4.765 4.640 -0.000 0.000 0.238 69 D C -0.286 176.081 176.300 0.112 0.000 1.331 69 D CA 0.042 54.142 54.000 0.168 0.000 0.967 69 D CB 0.146 41.037 40.800 0.152 0.000 1.382 69 D HN 0.210 nan 8.370 nan 0.000 0.549 70 T N 0.859 115.451 114.554 0.063 0.000 3.558 70 T HA -0.297 4.053 4.350 -0.000 0.000 0.391 70 T C 0.952 175.686 174.700 0.057 0.000 0.766 70 T CA 1.478 63.604 62.100 0.043 0.000 1.951 70 T CB -1.281 67.631 68.868 0.073 0.000 1.743 70 T HN 0.429 nan 8.240 nan 0.000 0.688 71 E N 0.439 120.649 120.200 0.016 0.000 2.051 71 E HA 0.214 4.564 4.350 -0.000 0.000 0.192 71 E C 0.532 177.181 176.600 0.083 0.000 0.991 71 E CA 1.435 57.798 56.400 -0.061 0.000 0.799 71 E CB 0.062 29.581 29.700 -0.301 0.000 0.748 71 E HN 0.920 nan 8.360 nan 0.000 0.449 72 F N -0.069 120.014 119.950 0.221 0.000 2.499 72 F HA 0.448 4.975 4.527 -0.000 0.000 0.333 72 F C 0.800 176.613 175.800 0.021 0.000 1.138 72 F CA -1.424 56.679 58.000 0.171 0.000 0.945 72 F CB 1.738 40.901 39.000 0.271 0.000 1.181 72 F HN -0.102 nan 8.300 nan 0.000 0.435 73 G N 2.358 111.254 108.800 0.160 0.000 2.414 73 G HA2 0.072 4.032 3.960 -0.000 0.000 0.236 73 G HA3 0.072 4.032 3.960 -0.000 0.000 0.236 73 G C 1.016 175.869 174.900 -0.080 0.000 1.293 73 G CA -0.579 44.528 45.100 0.011 0.000 0.869 73 G HN 0.951 nan 8.290 nan 0.000 0.556 74 R N 1.105 121.568 120.500 -0.062 0.000 2.159 74 R HA -0.132 4.207 4.340 -0.000 0.000 0.237 74 R C 1.505 177.655 176.300 -0.250 0.000 1.131 74 R CA 1.883 57.995 56.100 0.020 0.000 0.982 74 R CB -0.285 30.109 30.300 0.157 0.000 0.868 74 R HN 0.588 nan 8.270 nan 0.000 0.453 75 D N 0.913 120.902 120.400 -0.686 0.000 2.117 75 D HA -0.183 4.457 4.640 -0.000 0.000 0.198 75 D C 1.071 177.036 176.300 -0.558 0.000 0.982 75 D CA 0.983 54.230 54.000 -1.255 0.000 0.828 75 D CB -0.581 39.615 40.800 -1.008 0.000 0.967 75 D HN 0.268 nan 8.370 nan 0.000 0.464 76 N N 0.901 119.288 118.700 -0.522 0.000 2.142 76 N HA -0.093 4.647 4.740 -0.000 0.000 0.186 76 N C 2.251 176.895 175.510 -1.442 0.000 1.023 76 N CA 0.854 53.399 53.050 -0.841 0.000 0.852 76 N CB -0.437 37.594 38.487 -0.760 0.000 0.998 76 N HN 0.150 nan 8.380 nan 0.000 0.424 77 V N 1.048 120.365 119.914 -0.996 0.000 2.287 77 V HA -0.262 3.858 4.120 -0.000 0.000 0.248 77 V C 2.106 178.112 176.094 -0.147 0.000 1.053 77 V CA 1.507 63.474 62.300 -0.556 0.000 1.027 77 V CB -0.772 31.055 31.823 0.006 0.000 0.646 77 V HN 0.257 nan 8.190 nan 0.000 0.447 78 Y N 1.131 121.305 120.300 -0.210 0.000 2.145 78 Y HA -0.234 4.315 4.550 -0.000 0.000 0.286 78 Y C 2.426 178.239 175.900 -0.145 0.000 1.145 78 Y CA 1.744 59.681 58.100 -0.272 0.000 1.148 78 Y CB -0.468 37.729 38.460 -0.438 0.000 0.981 78 Y HN 0.161 nan 8.280 nan 0.000 0.507 79 A N -0.022 122.811 122.820 0.022 0.000 1.908 79 A HA -0.213 4.107 4.320 -0.000 0.000 0.218 79 A C 1.912 179.497 177.584 0.001 0.000 1.181 79 A CA 1.756 53.766 52.037 -0.045 0.000 0.627 79 A CB -1.356 17.511 19.000 -0.221 0.000 0.818 79 A HN 0.732 nan 8.150 nan 0.000 0.445 80 W N -0.472 120.796 121.300 -0.053 0.000 2.388 80 W HA 0.042 4.702 4.660 -0.000 0.000 0.294 80 W C 2.769 179.250 176.519 -0.064 0.000 1.212 80 W CA 0.491 57.799 57.345 -0.062 0.000 1.271 80 W CB -1.367 28.060 29.460 -0.056 0.000 1.126 80 W HN 0.452 nan 8.180 nan 0.000 0.535 81 A N 0.836 123.739 122.820 0.138 0.000 1.877 81 A HA -0.196 4.124 4.320 -0.000 0.000 0.216 81 A C 2.169 179.712 177.584 -0.069 0.000 1.186 81 A CA 1.776 53.832 52.037 0.031 0.000 0.620 81 A CB -0.614 18.373 19.000 -0.022 0.000 0.822 81 A HN 0.016 nan 8.150 nan 0.000 0.443 82 K N 0.041 120.339 120.400 -0.170 0.000 2.026 82 K HA -0.161 4.159 4.320 -0.000 0.000 0.208 82 K C 1.837 178.388 176.600 -0.083 0.000 1.048 82 K CA 1.784 57.973 56.287 -0.164 0.000 0.929 82 K CB -0.522 31.865 32.500 -0.188 0.000 0.713 82 K HN 0.712 nan 8.250 nan 0.000 0.439 83 E N 0.963 121.139 120.200 -0.041 0.000 2.077 83 E HA -0.183 4.167 4.350 -0.000 0.000 0.193 83 E C 2.193 178.786 176.600 -0.011 0.000 0.989 83 E CA 1.016 57.400 56.400 -0.026 0.000 0.800 83 E CB -0.049 29.657 29.700 0.010 0.000 0.746 83 E HN 0.352 nan 8.360 nan 0.000 0.452 84 Q N -0.151 119.658 119.800 0.015 0.000 2.224 84 Q HA -0.035 4.305 4.340 -0.000 0.000 0.203 84 Q C 1.673 177.674 176.000 0.003 0.000 0.970 84 Q CA 1.015 56.826 55.803 0.015 0.000 0.865 84 Q CB 0.087 28.848 28.738 0.040 0.000 0.922 84 Q HN 0.185 nan 8.270 nan 0.000 0.445 85 A N -0.170 122.644 122.820 -0.011 0.000 2.302 85 A HA 0.342 4.662 4.320 -0.000 0.000 0.219 85 A C 1.358 178.927 177.584 -0.025 0.000 1.243 85 A CA 0.593 52.619 52.037 -0.018 0.000 0.856 85 A CB -0.344 18.637 19.000 -0.032 0.000 0.893 85 A HN 0.416 nan 8.150 nan 0.000 0.491 86 G N -0.675 108.109 108.800 -0.026 0.000 2.148 86 G HA2 -0.254 3.705 3.960 -0.000 0.000 0.254 86 G HA3 -0.254 3.705 3.960 -0.000 0.000 0.254 86 G C -0.016 174.857 174.900 -0.045 0.000 0.981 86 G CA 0.643 45.727 45.100 -0.027 0.000 0.670 86 G HN 0.622 nan 8.290 nan 0.000 0.528 87 E N -1.108 119.051 120.200 -0.068 0.000 2.239 87 E HA 0.588 4.938 4.350 -0.000 0.000 0.261 87 E C 0.236 176.743 176.600 -0.155 0.000 1.016 87 E CA -0.871 55.472 56.400 -0.095 0.000 0.882 87 E CB 1.839 31.484 29.700 -0.091 0.000 1.190 87 E HN 0.091 nan 8.360 nan 0.000 0.415 88 V N 2.355 122.145 119.914 -0.207 0.000 2.432 88 V HA 0.122 4.241 4.120 -0.000 0.000 0.271 88 V C 0.173 176.117 176.094 -0.250 0.000 1.046 88 V CA -0.306 61.775 62.300 -0.365 0.000 0.945 88 V CB 0.679 32.198 31.823 -0.507 0.000 0.992 88 V HN 0.710 nan 8.190 nan 0.000 0.471 89 S N 2.768 118.324 115.700 -0.241 0.000 2.646 89 S HA 0.282 4.752 4.470 -0.000 0.000 0.276 89 S C 1.115 175.679 174.600 -0.061 0.000 1.222 89 S CA -0.000 58.137 58.200 -0.104 0.000 1.014 89 S CB 0.749 63.870 63.200 -0.131 0.000 0.991 89 S HN 0.952 nan 8.310 nan 0.000 0.533 90 H N -0.274 118.843 119.070 0.079 0.000 2.489 90 H HA 0.139 4.694 4.556 -0.000 0.000 0.295 90 H C 0.511 175.957 175.328 0.197 0.000 1.082 90 H CA 1.129 57.272 56.048 0.159 0.000 1.295 90 H CB -0.282 29.595 29.762 0.191 0.000 1.380 90 H HN 0.713 nan 8.280 nan 0.000 0.548 94 G N 0.818 109.811 108.800 0.321 0.000 2.442 94 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.219 94 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.219 94 G C 1.121 176.099 174.900 0.129 0.000 1.141 94 G CA 1.480 46.672 45.100 0.153 0.000 0.763 94 G HN 0.390 nan 8.290 nan 0.000 0.554 95 D N -0.456 120.092 120.400 0.247 0.000 2.117 95 D HA -0.046 4.594 4.640 -0.000 0.000 0.197 95 D C 1.228 177.687 176.300 0.266 0.000 0.987 95 D CA 0.242 54.411 54.000 0.281 0.000 0.829 95 D CB -0.228 40.720 40.800 0.247 0.000 0.961 95 D HN 0.477 nan 8.370 nan 0.000 0.460 99 R N 1.678 122.230 120.500 0.087 0.000 2.293 99 R HA 0.030 4.370 4.340 -0.000 0.000 0.219 99 R C 0.187 176.469 176.300 -0.030 0.000 1.091 99 R CA 1.606 57.726 56.100 0.034 0.000 1.004 99 R CB -0.084 30.253 30.300 0.063 0.000 0.865 99 R HN 0.147 nan 8.270 nan 0.000 0.469 100 N N 0.887 119.507 118.700 -0.133 0.000 2.187 100 N HA 0.024 4.763 4.740 -0.000 0.000 0.212 100 N C -0.760 174.679 175.510 -0.118 0.000 1.152 100 N CA 0.063 53.033 53.050 -0.133 0.000 0.872 100 N CB 0.341 38.667 38.487 -0.269 0.000 1.025 100 N HN 0.259 nan 8.380 nan 0.000 0.514 101 N N 0.740 119.383 118.700 -0.096 0.000 2.705 101 N HA -0.181 4.559 4.740 -0.000 0.000 0.255 101 N C -1.147 174.299 175.510 -0.107 0.000 1.008 101 N CA 0.393 53.407 53.050 -0.060 0.000 0.742 101 N CB -1.264 37.213 38.487 -0.016 0.000 0.906 101 N HN 0.304 nan 8.380 nan 0.000 0.541 102 L N 0.097 121.194 121.223 -0.209 0.000 2.325 102 L HA 0.482 4.822 4.340 -0.000 0.000 0.279 102 L C 1.068 177.841 176.870 -0.161 0.000 1.054 102 L CA -0.764 53.927 54.840 -0.247 0.000 0.804 102 L CB 1.432 43.197 42.059 -0.490 0.000 1.200 102 L HN 0.301 nan 8.230 nan 0.000 0.436 103 S N 2.219 117.856 115.700 -0.104 0.000 2.686 103 S HA 0.365 4.835 4.470 -0.000 0.000 0.270 103 S C 1.149 175.724 174.600 -0.042 0.000 1.194 103 S CA -0.806 57.362 58.200 -0.054 0.000 0.990 103 S CB 0.888 64.073 63.200 -0.025 0.000 1.029 103 S HN 0.601 nan 8.310 nan 0.000 0.560 104 L N 0.247 121.472 121.223 0.003 0.000 2.079 104 L HA -0.135 4.205 4.340 -0.000 0.000 0.210 104 L C 2.863 179.741 176.870 0.014 0.000 1.081 104 L CA 1.688 56.548 54.840 0.033 0.000 0.752 104 L CB -1.188 40.897 42.059 0.044 0.000 0.896 104 L HN 0.819 nan 8.230 nan 0.000 0.433 105 T N -1.290 113.262 114.554 -0.003 0.000 2.737 105 T HA -0.151 4.199 4.350 -0.000 0.000 0.265 105 T C 1.885 176.573 174.700 -0.020 0.000 1.038 105 T CA 1.947 64.043 62.100 -0.008 0.000 1.144 105 T CB -0.255 68.610 68.868 -0.006 0.000 0.866 105 T HN 0.555 nan 8.240 nan 0.000 0.434 106 T N 0.592 115.120 114.554 -0.043 0.000 2.985 106 T HA 0.211 4.561 4.350 -0.000 0.000 0.266 106 T C 2.235 176.848 174.700 -0.144 0.000 1.076 106 T CA 0.899 62.957 62.100 -0.071 0.000 1.135 106 T CB -0.426 68.399 68.868 -0.072 0.000 0.890 106 T HN 0.286 nan 8.240 nan 0.000 0.480 107 A N 2.066 124.802 122.820 -0.141 0.000 1.877 107 A HA 0.311 4.631 4.320 -0.000 0.000 0.216 107 A C 2.849 180.454 177.584 0.035 0.000 1.186 107 A CA 1.865 53.848 52.037 -0.090 0.000 0.620 107 A CB -1.474 17.544 19.000 0.029 0.000 0.822 107 A HN 0.729 nan 8.150 nan 0.000 0.443 108 A N 0.776 123.621 122.820 0.042 0.000 1.908 108 A HA -0.231 4.089 4.320 -0.000 0.000 0.218 108 A C 2.023 179.619 177.584 0.021 0.000 1.181 108 A CA 1.999 54.063 52.037 0.045 0.000 0.627 108 A CB -0.728 18.285 19.000 0.021 0.000 0.818 108 A HN 0.821 nan 8.150 nan 0.000 0.445 109 E N -0.048 120.153 120.200 0.001 0.000 2.072 109 E HA -0.023 4.327 4.350 -0.000 0.000 0.191 109 E C 2.034 178.645 176.600 0.018 0.000 0.985 109 E CA 1.158 57.568 56.400 0.016 0.000 0.801 109 E CB -0.535 29.181 29.700 0.026 0.000 0.750 109 E HN 0.442 nan 8.360 nan 0.000 0.452 110 A N 1.601 124.369 122.820 -0.087 0.000 1.892 110 A HA -0.137 4.183 4.320 -0.000 0.000 0.218 110 A C 2.275 179.793 177.584 -0.110 0.000 1.188 110 A CA 1.643 53.504 52.037 -0.293 0.000 0.631 110 A CB -0.632 17.740 19.000 -1.047 0.000 0.822 110 A HN 0.333 nan 8.150 nan 0.000 0.447 111 L N -1.986 119.218 121.223 -0.033 0.000 2.513 111 L HA 0.260 4.600 4.340 -0.000 0.000 0.222 111 L C 1.522 178.422 176.870 0.051 0.000 1.096 111 L CA 0.460 55.316 54.840 0.026 0.000 0.857 111 L CB -0.059 42.023 42.059 0.040 0.000 1.026 111 L HN 0.593 nan 8.230 nan 0.000 0.469 112 G N 1.915 110.745 108.800 0.050 0.000 2.182 112 G HA2 -0.257 3.702 3.960 -0.000 0.000 0.248 112 G HA3 -0.257 3.702 3.960 -0.000 0.000 0.248 112 G C 0.053 174.974 174.900 0.036 0.000 1.042 112 G CA 0.582 45.708 45.100 0.045 0.000 0.775 112 G HN 0.455 nan 8.290 nan 0.000 0.501 113 I N -2.935 117.659 120.570 0.040 0.000 3.206 113 I HA 0.897 5.067 4.170 -0.000 0.000 0.313 113 I C 0.546 176.662 176.117 -0.000 0.000 1.103 113 I CA -0.764 60.553 61.300 0.028 0.000 0.985 113 I CB 1.860 39.902 38.000 0.069 0.000 1.240 113 I HN 0.368 nan 8.210 nan 0.000 0.464 114 S N 1.534 117.208 115.700 -0.045 0.000 2.603 114 S HA 0.357 4.826 4.470 -0.000 0.000 0.268 114 S C 0.839 175.386 174.600 -0.088 0.000 1.317 114 S CA -0.433 57.720 58.200 -0.078 0.000 1.012 114 S CB 1.369 64.493 63.200 -0.127 0.000 0.926 114 S HN 0.797 nan 8.310 nan 0.000 0.539 115 R N 0.143 120.593 120.500 -0.084 0.000 2.096 115 R HA -0.012 4.328 4.340 -0.000 0.000 0.235 115 R C 1.365 177.573 176.300 -0.153 0.000 1.127 115 R CA 1.085 57.141 56.100 -0.074 0.000 0.968 115 R CB -0.273 29.993 30.300 -0.056 0.000 0.861 115 R HN 0.597 nan 8.270 nan 0.000 0.440 119 S N -0.640 115.053 115.700 -0.012 0.000 2.368 119 S HA -0.138 4.332 4.470 -0.000 0.000 0.225 119 S C 1.748 176.381 174.600 0.055 0.000 1.030 119 S CA 2.217 60.441 58.200 0.041 0.000 0.999 119 S CB -0.313 62.894 63.200 0.011 0.000 0.844 119 S HN 0.634 nan 8.310 nan 0.000 0.459 120 Y N -0.327 119.778 120.300 -0.325 0.000 2.181 120 Y HA -0.234 4.316 4.550 -0.000 0.000 0.288 120 Y C 2.215 177.915 175.900 -0.333 0.000 1.146 120 Y CA 1.490 59.335 58.100 -0.425 0.000 1.164 120 Y CB -0.360 37.720 38.460 -0.634 0.000 0.982 120 Y HN 0.392 nan 8.280 nan 0.000 0.515 121 Y N -0.111 120.104 120.300 -0.142 0.000 2.200 121 Y HA -0.264 4.286 4.550 -0.000 0.000 0.290 121 Y C 2.622 178.397 175.900 -0.209 0.000 1.137 121 Y CA 1.131 58.980 58.100 -0.418 0.000 1.163 121 Y CB -0.235 37.564 38.460 -1.100 0.000 0.988 121 Y HN 0.054 nan 8.280 nan 0.000 0.518 122 R N 0.872 121.492 120.500 0.200 0.000 2.148 122 R HA -0.095 4.245 4.340 -0.000 0.000 0.223 122 R C 1.574 178.008 176.300 0.223 0.000 1.088 122 R CA 1.778 58.127 56.100 0.416 0.000 0.985 122 R CB -0.694 29.895 30.300 0.481 0.000 0.880 122 R HN 0.229 nan 8.270 nan 0.000 0.451 123 T N -3.301 111.258 114.554 0.008 0.000 3.086 123 T HA 0.427 4.776 4.350 -0.000 0.000 0.250 123 T C 0.963 175.434 174.700 -0.382 0.000 1.074 123 T CA 0.093 62.071 62.100 -0.202 0.000 0.988 123 T CB 0.524 69.112 68.868 -0.467 0.000 0.988 123 T HN 0.426 nan 8.240 nan 0.000 0.530 124 A N 0.854 123.516 122.820 -0.263 0.000 2.860 124 A HA -0.303 4.017 4.320 -0.000 0.000 0.267 124 A C 0.948 178.292 177.584 -0.400 0.000 1.421 124 A CA 1.511 53.338 52.037 -0.349 0.000 0.831 124 A CB -3.086 15.500 19.000 -0.689 0.000 1.041 124 A HN 0.883 nan 8.150 nan 0.000 0.623 125 H N -0.673 118.078 119.070 -0.531 0.000 2.470 125 H HA 0.207 4.763 4.556 -0.000 0.000 0.289 125 H C 0.905 175.818 175.328 -0.691 0.000 1.033 125 H CA 1.586 57.084 56.048 -0.918 0.000 1.331 125 H CB 0.112 29.030 29.762 -1.407 0.000 1.414 125 H HN 0.586 nan 8.280 nan 0.000 0.545 126 K N 1.171 121.435 120.400 -0.227 0.000 2.482 126 K HA 0.224 4.543 4.320 -0.000 0.000 0.251 126 K C -0.625 176.021 176.600 0.076 0.000 0.936 126 K CA -0.862 55.367 56.287 -0.097 0.000 0.791 126 K CB 1.593 34.016 32.500 -0.129 0.000 1.213 126 K HN 0.257 nan 8.250 nan 0.000 0.428 127 I N 2.113 122.725 120.570 0.069 0.000 2.752 127 I HA 0.176 4.346 4.170 -0.000 0.000 0.287 127 I C -0.195 175.957 176.117 0.059 0.000 1.188 127 I CA -0.199 61.142 61.300 0.067 0.000 1.427 127 I CB 0.368 38.386 38.000 0.031 0.000 1.365 127 I HN 0.485 nan 8.210 nan 0.000 0.585 128 I N 6.822 127.338 120.570 -0.089 0.000 2.379 128 I HA 0.243 4.413 4.170 -0.000 0.000 0.290 128 I C -1.918 174.050 176.117 -0.248 0.000 1.063 128 I CA -1.599 59.477 61.300 -0.372 0.000 1.351 128 I CB 0.093 37.849 38.000 -0.406 0.000 1.410 128 I HN 0.462 nan 8.210 nan 0.000 0.505 129 P HA 0.063 nan 4.420 nan 0.000 0.269 129 P C 0.697 177.943 177.300 -0.090 0.000 1.209 129 P CA -0.393 62.634 63.100 -0.121 0.000 0.776 129 P CB 0.607 32.253 31.700 -0.090 0.000 0.876 130 R N 1.639 122.120 120.500 -0.031 0.000 2.119 130 R HA -0.201 4.139 4.340 -0.000 0.000 0.246 130 R C 1.275 177.587 176.300 0.020 0.000 1.146 130 R CA 2.519 58.632 56.100 0.021 0.000 0.962 130 R CB -1.012 29.300 30.300 0.019 0.000 0.863 130 R HN 0.454 nan 8.270 nan 0.000 0.442 131 T N 1.462 116.007 114.554 -0.016 0.000 2.720 131 T HA -0.134 4.216 4.350 -0.000 0.000 0.268 131 T C 1.829 176.501 174.700 -0.048 0.000 1.037 131 T CA 1.389 63.475 62.100 -0.024 0.000 1.144 131 T CB -0.112 68.743 68.868 -0.021 0.000 0.864 131 T HN 0.150 nan 8.240 nan 0.000 0.444 132 I N -0.081 120.436 120.570 -0.088 0.000 2.315 132 I HA -0.083 4.087 4.170 -0.000 0.000 0.248 132 I C 2.189 178.254 176.117 -0.086 0.000 1.117 132 I CA 0.897 62.115 61.300 -0.138 0.000 1.404 132 I CB -1.079 36.708 38.000 -0.355 0.000 1.071 132 I HN 0.527 nan 8.210 nan 0.000 0.419 133 W N 1.506 122.670 121.300 -0.227 0.000 2.388 133 W HA -0.162 4.498 4.660 -0.000 0.000 0.294 133 W C 2.248 178.677 176.519 -0.151 0.000 1.212 133 W CA 0.724 57.953 57.345 -0.195 0.000 1.271 133 W CB -0.006 29.374 29.460 -0.133 0.000 1.126 133 W HN 0.072 nan 8.180 nan 0.000 0.535 134 L N 0.909 122.042 121.223 -0.150 0.000 2.042 134 L HA -0.230 4.110 4.340 -0.000 0.000 0.210 134 L C 2.851 179.593 176.870 -0.214 0.000 1.076 134 L CA 1.577 56.303 54.840 -0.190 0.000 0.749 134 L CB -1.244 40.775 42.059 -0.067 0.000 0.893 134 L HN -0.080 nan 8.230 nan 0.000 0.432 135 A N -0.718 121.999 122.820 -0.171 0.000 1.908 135 A HA -0.246 4.074 4.320 -0.000 0.000 0.218 135 A C 2.433 179.907 177.584 -0.184 0.000 1.181 135 A CA 1.941 53.904 52.037 -0.123 0.000 0.627 135 A CB -1.200 17.747 19.000 -0.088 0.000 0.818 135 A HN 0.550 nan 8.150 nan 0.000 0.445 136 C N -0.750 118.251 119.300 -0.499 0.000 2.413 136 C HA -0.107 4.353 4.460 -0.000 0.000 0.277 136 C C 2.664 177.439 174.990 -0.357 0.000 1.228 136 C CA 1.143 59.639 59.018 -0.870 0.000 1.731 136 C CB -1.639 24.978 27.740 -1.872 0.000 2.042 136 C HN 0.632 nan 8.230 nan 0.000 0.468 137 L N 1.008 121.896 121.223 -0.560 0.000 2.017 137 L HA -0.028 4.312 4.340 -0.000 0.000 0.208 137 L C 2.894 179.719 176.870 -0.074 0.000 1.073 137 L CA 1.772 56.433 54.840 -0.300 0.000 0.745 137 L CB -1.336 40.480 42.059 -0.405 0.000 0.894 137 L HN 0.501 nan 8.230 nan 0.000 0.432 138 G N -0.619 108.139 108.800 -0.070 0.000 2.469 138 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.219 138 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.219 138 G C 1.303 176.256 174.900 0.089 0.000 1.150 138 G CA 0.787 45.889 45.100 0.004 0.000 0.763 138 G HN 0.513 nan 8.290 nan 0.000 0.561 139 W N 1.226 122.525 121.300 -0.001 0.000 2.381 139 W HA 0.015 4.675 4.660 -0.000 0.000 0.301 139 W C 2.540 179.106 176.519 0.077 0.000 1.205 139 W CA 1.527 58.917 57.345 0.076 0.000 1.285 139 W CB 0.039 29.615 29.460 0.193 0.000 1.133 139 W HN 0.314 nan 8.180 nan 0.000 0.521 140 E N -0.279 120.090 120.200 0.282 0.000 2.110 140 E HA -0.198 4.151 4.350 -0.000 0.000 0.193 140 E C 2.170 178.713 176.600 -0.096 0.000 0.988 140 E CA 1.237 57.674 56.400 0.063 0.000 0.804 140 E CB -0.424 29.402 29.700 0.211 0.000 0.745 140 E HN 0.312 nan 8.360 nan 0.000 0.458 141 A N 0.824 123.607 122.820 -0.061 0.000 2.167 141 A HA -0.068 4.252 4.320 -0.000 0.000 0.214 141 A C 2.010 179.525 177.584 -0.115 0.000 1.151 141 A CA 1.419 53.410 52.037 -0.076 0.000 0.735 141 A CB -0.225 18.747 19.000 -0.046 0.000 0.802 141 A HN 0.299 nan 8.150 nan 0.000 0.467 142 T N -3.361 111.085 114.554 -0.180 0.000 3.132 142 T HA 0.273 4.623 4.350 -0.000 0.000 0.274 142 T C 0.432 174.963 174.700 -0.280 0.000 1.011 142 T CA -0.646 61.341 62.100 -0.188 0.000 0.899 142 T CB 0.052 68.836 68.868 -0.140 0.000 1.089 142 T HN 0.128 nan 8.240 nan 0.000 0.543 143 R N 3.424 123.698 120.500 -0.377 0.000 2.643 143 R HA 0.411 4.751 4.340 -0.000 0.000 0.270 143 R C -1.852 174.315 176.300 -0.223 0.000 1.061 143 R CA -1.889 53.971 56.100 -0.399 0.000 1.107 143 R CB -0.399 29.621 30.300 -0.467 0.000 0.999 143 R HN 0.393 nan 8.270 nan 0.000 0.460 144 P HA 0.155 nan 4.420 nan 0.000 0.275 144 P C -0.877 176.322 177.300 -0.168 0.000 1.266 144 P CA -0.522 62.471 63.100 -0.178 0.000 0.793 144 P CB 0.485 32.123 31.700 -0.102 0.000 1.074 145 E N -0.010 120.118 120.200 -0.119 0.000 2.341 145 E HA 0.105 4.455 4.350 -0.000 0.000 0.256 145 E C 0.672 177.253 176.600 -0.032 0.000 1.125 145 E CA 0.329 56.700 56.400 -0.049 0.000 0.939 145 E CB -0.363 29.354 29.700 0.029 0.000 0.991 145 E HN 0.349 nan 8.360 nan 0.000 0.458 146 T N 1.924 116.457 114.554 -0.035 0.000 2.771 146 T HA 0.105 4.455 4.350 -0.000 0.000 0.290 146 T C 1.254 175.953 174.700 -0.002 0.000 1.005 146 T CA -0.407 61.681 62.100 -0.021 0.000 0.944 146 T CB 0.711 69.563 68.868 -0.028 0.000 1.147 146 T HN 0.402 nan 8.240 nan 0.000 0.534 147 K N -0.120 120.280 120.400 -0.000 0.000 2.057 147 K HA 0.022 4.342 4.320 -0.000 0.000 0.207 147 K C 1.004 177.612 176.600 0.013 0.000 1.049 147 K CA 1.509 57.801 56.287 0.007 0.000 0.931 147 K CB -0.225 32.278 32.500 0.004 0.000 0.714 147 K HN 0.829 nan 8.250 nan 0.000 0.440 148 T N -2.651 111.909 114.554 0.010 0.000 2.841 148 T HA 0.444 4.794 4.350 -0.000 0.000 0.296 148 T C -0.285 174.422 174.700 0.011 0.000 1.166 148 T CA -1.023 61.086 62.100 0.016 0.000 1.007 148 T CB 1.226 70.102 68.868 0.012 0.000 1.253 148 T HN -0.096 nan 8.240 nan 0.000 0.511 149 L N 2.397 123.631 121.223 0.019 0.000 2.439 149 L HA 0.399 4.739 4.340 -0.000 0.000 0.269 149 L C -1.432 175.439 176.870 0.001 0.000 1.179 149 L CA -1.658 53.190 54.840 0.013 0.000 0.828 149 L CB 0.126 42.202 42.059 0.029 0.000 1.106 149 L HN 0.632 nan 8.230 nan 0.000 0.467 150 P HA 0.214 nan 4.420 nan 0.000 0.276 150 P C -0.267 177.028 177.300 -0.007 0.000 1.244 150 P CA -0.540 62.552 63.100 -0.012 0.000 0.801 150 P CB 0.857 32.543 31.700 -0.023 0.000 1.006 151 R N -0.346 120.149 120.500 -0.007 0.000 2.193 151 R HA 0.079 4.418 4.340 -0.000 0.000 0.213 151 R C 1.037 177.333 176.300 -0.007 0.000 1.055 151 R CA 0.982 57.079 56.100 -0.005 0.000 0.995 151 R CB -0.304 29.993 30.300 -0.004 0.000 0.893 151 R HN 0.698 nan 8.270 nan 0.000 0.459 152 T N -2.720 111.827 114.554 -0.011 0.000 2.883 152 T HA 0.418 4.768 4.350 -0.000 0.000 0.296 152 T C -0.161 174.529 174.700 -0.018 0.000 1.117 152 T CA -0.961 61.131 62.100 -0.012 0.000 1.006 152 T CB 1.462 70.323 68.868 -0.011 0.000 1.191 152 T HN -0.101 nan 8.240 nan 0.000 0.508 153 L N 2.105 123.317 121.223 -0.019 0.000 2.485 153 L HA 0.314 4.654 4.340 -0.000 0.000 0.275 153 L C -1.532 175.322 176.870 -0.026 0.000 1.207 153 L CA -1.425 53.400 54.840 -0.025 0.000 0.855 153 L CB -0.285 41.760 42.059 -0.022 0.000 1.114 153 L HN 0.638 nan 8.230 nan 0.000 0.485 154 P HA 0.000 nan 4.420 nan 0.000 0.216 154 P CA 0.000 63.080 63.100 -0.033 0.000 0.800 154 P CB 0.000 31.674 31.700 -0.044 0.000 0.726