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 2p7h_1_A DATA FIRST_RESID 21 DATA SEQUENCE YNFDFDVXHP FXVRAFTPFF RPGNLLELGS FKGDFTSRLQ EHFNDITCVE DATA SEQUENCE ASEEAISHAQ GRLKDGITYI HSRFEDAQLP RRYDNIVLTH VLEHIDDPVA DATA SEQUENCE LLKRINDDWL AEGGRLFLVC PNANAVSRQI AVKXGIISHN SAVTEAEFAH DATA SEQUENCE GHRCTYALDT LERDASRAGL QVTYRSGIFF KALANFQWDQ ILQTDILSKE DATA SEQUENCE YLDGCYQLGQ QYPDLCASIF LLCEKGINQ 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 21 Y HA 0.000 nan 4.550 nan 0.000 0.201 21 Y C 0.000 175.932 175.900 0.053 0.000 1.272 21 Y CA 0.000 58.131 58.100 0.052 0.000 1.940 21 Y CB 0.000 nan 38.460 nan 0.000 1.050 22 N N 0.756 119.470 118.700 0.023 0.000 2.372 22 N HA 0.385 5.124 4.740 -0.002 0.000 0.291 22 N C 0.229 175.747 175.510 0.013 0.000 1.024 22 N CA -0.647 52.404 53.050 0.002 0.000 0.873 22 N CB 1.630 40.047 38.487 -0.116 0.000 1.206 22 N HN 0.892 nan 8.380 nan 0.000 0.486 23 F N 3.370 123.267 119.950 -0.089 0.000 2.084 23 F HA -0.068 4.458 4.527 -0.001 0.000 0.296 23 F C 1.529 177.212 175.800 -0.195 0.000 1.111 23 F CA 1.634 59.527 58.000 -0.178 0.000 1.224 23 F CB 0.156 39.052 39.000 -0.173 0.000 0.991 23 F HN 0.543 nan 8.300 nan 0.000 0.471 24 D N -0.296 120.016 120.400 -0.147 0.000 2.117 24 D HA -0.174 4.465 4.640 -0.002 0.000 0.198 24 D C 2.208 178.341 176.300 -0.278 0.000 0.982 24 D CA 1.376 55.258 54.000 -0.197 0.000 0.828 24 D CB -0.409 40.423 40.800 0.053 0.000 0.967 24 D HN 0.277 nan 8.370 nan 0.000 0.464 25 F N 1.415 121.054 119.950 -0.518 0.000 2.317 25 F HA 0.027 4.553 4.527 -0.002 0.000 0.293 25 F C 2.107 177.700 175.800 -0.344 0.000 1.085 25 F CA 0.424 58.085 58.000 -0.564 0.000 1.390 25 F CB -0.265 38.572 39.000 -0.273 0.000 1.077 25 F HN -0.151 nan 8.300 nan 0.000 0.517 26 D N -0.601 119.746 120.400 -0.088 0.000 2.327 26 D HA 0.089 4.728 4.640 -0.002 0.000 0.205 26 D C 0.882 177.026 176.300 -0.260 0.000 0.989 26 D CA 0.668 54.593 54.000 -0.124 0.000 0.873 26 D CB 0.772 41.535 40.800 -0.061 0.000 0.955 26 D HN -0.004 nan 8.370 nan 0.000 0.515 30 P HA -0.107 nan 4.420 nan 0.000 0.217 30 P C 0.491 177.593 177.300 -0.330 0.000 1.150 30 P CA 1.280 64.213 63.100 -0.279 0.000 0.832 30 P CB -0.057 31.382 31.700 -0.434 0.000 0.787 34 R N 1.425 121.804 120.500 -0.202 0.000 2.083 34 R HA -0.131 4.208 4.340 -0.002 0.000 0.237 34 R C 2.193 178.497 176.300 0.007 0.000 1.137 34 R CA 2.226 58.258 56.100 -0.113 0.000 0.951 34 R CB -0.303 29.860 30.300 -0.230 0.000 0.851 34 R HN 0.579 nan 8.270 nan 0.000 0.434 35 A N 0.024 122.875 122.820 0.051 0.000 1.933 35 A HA -0.124 4.195 4.320 -0.002 0.000 0.218 35 A C 1.812 179.618 177.584 0.371 0.000 1.175 35 A CA 1.087 53.296 52.037 0.287 0.000 0.628 35 A CB -0.501 18.662 19.000 0.272 0.000 0.814 35 A HN 0.334 nan 8.150 nan 0.000 0.444 36 F N 0.508 120.396 119.950 -0.103 0.000 2.293 36 F HA -0.030 4.496 4.527 -0.002 0.000 0.297 36 F C 2.642 178.077 175.800 -0.609 0.000 1.089 36 F CA 1.069 58.896 58.000 -0.289 0.000 1.377 36 F CB -1.652 36.829 39.000 -0.864 0.000 1.051 36 F HN 0.129 nan 8.300 nan 0.000 0.511 37 T N 1.493 115.824 114.554 -0.372 0.000 2.699 37 T HA -0.143 4.206 4.350 -0.002 0.000 0.268 37 T C -0.392 174.208 174.700 -0.167 0.000 1.036 37 T CA 1.731 63.629 62.100 -0.337 0.000 1.147 37 T CB -1.296 67.529 68.868 -0.072 0.000 0.862 37 T HN 0.127 nan 8.240 nan 0.000 0.446 38 P HA 0.035 nan 4.420 nan 0.000 0.225 38 P C 0.657 177.766 177.300 -0.319 0.000 1.148 38 P CA 0.852 63.752 63.100 -0.334 0.000 0.779 38 P CB -0.181 31.158 31.700 -0.603 0.000 0.780 39 F N -2.975 117.035 119.950 0.100 0.000 2.746 39 F HA 0.230 4.756 4.527 -0.001 0.000 0.297 39 F C 1.020 177.052 175.800 0.387 0.000 1.113 39 F CA -0.721 57.393 58.000 0.189 0.000 1.367 39 F CB -0.823 38.319 39.000 0.235 0.000 1.111 39 F HN -0.279 nan 8.300 nan 0.000 0.590 40 F N 2.077 122.348 119.950 0.534 0.000 2.602 40 F HA 0.120 4.646 4.527 -0.002 0.000 0.367 40 F C 1.169 177.190 175.800 0.368 0.000 1.126 40 F CA -0.354 57.935 58.000 0.482 0.000 1.321 40 F CB 0.176 39.365 39.000 0.315 0.000 1.094 40 F HN -0.224 nan 8.300 nan 0.000 0.594 41 R N 4.022 124.890 120.500 0.614 0.000 2.457 41 R HA 0.344 4.683 4.340 -0.002 0.000 0.284 41 R C -2.393 174.112 176.300 0.343 0.000 1.024 41 R CA -1.843 54.487 56.100 0.383 0.000 1.025 41 R CB 0.576 31.063 30.300 0.312 0.000 1.063 41 R HN 0.278 nan 8.270 nan 0.000 0.493 42 P HA 0.154 nan 4.420 nan 0.000 0.268 42 P C 0.366 177.780 177.300 0.190 0.000 1.205 42 P CA 0.338 63.533 63.100 0.159 0.000 0.771 42 P CB 0.822 32.578 31.700 0.093 0.000 0.858 43 G N 2.150 111.070 108.800 0.201 0.000 2.250 43 G HA2 -0.058 3.901 3.960 -0.002 0.000 0.189 43 G HA3 -0.058 3.901 3.960 -0.002 0.000 0.189 43 G C -0.944 174.101 174.900 0.242 0.000 1.298 43 G CA -0.178 45.025 45.100 0.171 0.000 1.246 43 G HN 0.859 nan 8.290 nan 0.000 0.513 44 N N -0.053 118.730 118.700 0.138 0.000 2.502 44 N HA 0.807 5.546 4.740 -0.002 0.000 0.280 44 N C -0.694 174.737 175.510 -0.132 0.000 1.223 44 N CA -0.662 52.428 53.050 0.068 0.000 0.966 44 N CB 1.943 40.475 38.487 0.076 0.000 1.203 44 N HN 1.226 nan 8.380 nan 0.000 0.565 45 L N -0.539 120.525 121.223 -0.266 0.000 2.431 45 L HA 0.564 4.903 4.340 -0.002 0.000 0.266 45 L C -1.819 174.859 176.870 -0.320 0.000 0.978 45 L CA -1.066 53.488 54.840 -0.477 0.000 0.822 45 L CB 1.736 43.144 42.059 -1.085 0.000 1.310 45 L HN 0.617 nan 8.230 nan 0.000 0.409 46 L N 4.038 125.048 121.223 -0.356 0.000 2.305 46 L HA 0.499 4.838 4.340 -0.002 0.000 0.284 46 L C -0.646 176.034 176.870 -0.315 0.000 1.013 46 L CA 0.156 54.680 54.840 -0.526 0.000 0.819 46 L CB 1.628 43.145 42.059 -0.902 0.000 1.227 46 L HN 0.678 nan 8.230 nan 0.000 0.417 47 E N 5.519 125.568 120.200 -0.251 0.000 2.073 47 E HA 0.362 4.711 4.350 -0.002 0.000 0.269 47 E C -1.430 175.131 176.600 -0.065 0.000 0.917 47 E CA -0.521 55.815 56.400 -0.107 0.000 0.757 47 E CB 0.764 30.434 29.700 -0.051 0.000 1.111 47 E HN 0.686 nan 8.360 nan 0.000 0.410 48 L N 3.949 125.155 121.223 -0.028 0.000 2.265 48 L HA 0.445 4.784 4.340 -0.002 0.000 0.288 48 L C 0.801 177.819 176.870 0.246 0.000 1.058 48 L CA -0.139 54.749 54.840 0.079 0.000 0.809 48 L CB 1.355 43.325 42.059 -0.149 0.000 1.179 48 L HN 0.917 nan 8.230 nan 0.000 0.429 49 G N 1.815 110.844 108.800 0.382 0.000 2.401 49 G HA2 -0.250 3.709 3.960 -0.002 0.000 0.283 49 G HA3 -0.250 3.709 3.960 -0.002 0.000 0.283 49 G C 0.632 175.644 174.900 0.187 0.000 1.117 49 G CA 0.285 45.551 45.100 0.277 0.000 1.051 49 G HN 0.784 nan 8.290 nan 0.000 0.510 50 S N -0.759 115.050 115.700 0.180 0.000 2.527 50 S HA 0.382 4.851 4.470 -0.002 0.000 0.222 50 S C 1.470 176.224 174.600 0.257 0.000 0.985 50 S CA 0.826 59.133 58.200 0.177 0.000 0.921 50 S CB 0.160 63.435 63.200 0.125 0.000 0.772 50 S HN 1.807 nan 8.310 nan 0.000 0.529 51 F N 2.750 122.733 119.950 0.055 0.000 2.958 51 F HA -0.393 4.133 4.527 -0.001 0.000 0.240 51 F C 0.967 176.801 175.800 0.058 0.000 1.487 51 F CA 1.923 59.947 58.000 0.041 0.000 1.873 51 F CB -0.958 38.067 39.000 0.042 0.000 0.531 51 F HN 0.194 nan 8.300 nan 0.000 0.277 52 K N 1.269 121.509 120.400 -0.266 0.000 2.437 52 K HA 0.418 4.737 4.320 -0.002 0.000 0.198 52 K C 1.046 177.678 176.600 0.055 0.000 1.024 52 K CA 0.655 56.791 56.287 -0.251 0.000 1.148 52 K CB -0.195 31.956 32.500 -0.582 0.000 0.860 52 K HN 0.968 nan 8.250 nan 0.000 0.515 53 G N 2.054 110.915 108.800 0.102 0.000 2.143 53 G HA2 -0.247 3.712 3.960 -0.002 0.000 0.249 53 G HA3 -0.247 3.712 3.960 -0.002 0.000 0.249 53 G C 0.432 175.372 174.900 0.067 0.000 0.981 53 G CA 0.392 45.558 45.100 0.109 0.000 0.665 53 G HN 0.313 nan 8.290 nan 0.000 0.528 54 D N -0.501 119.928 120.400 0.048 0.000 2.117 54 D HA -0.063 4.576 4.640 -0.002 0.000 0.197 54 D C 1.866 178.145 176.300 -0.034 0.000 0.987 54 D CA 1.205 55.175 54.000 -0.051 0.000 0.829 54 D CB -0.101 40.494 40.800 -0.342 0.000 0.961 54 D HN 0.449 nan 8.370 nan 0.000 0.460 55 F N 1.557 121.358 119.950 -0.250 0.000 2.270 55 F HA -0.065 4.461 4.527 -0.001 0.000 0.295 55 F C 2.326 178.021 175.800 -0.176 0.000 1.087 55 F CA 0.932 58.712 58.000 -0.366 0.000 1.365 55 F CB -0.410 38.288 39.000 -0.505 0.000 1.056 55 F HN -0.171 nan 8.300 nan 0.000 0.506 56 T N -0.335 114.188 114.554 -0.052 0.000 2.737 56 T HA -0.241 4.108 4.350 -0.002 0.000 0.269 56 T C 2.291 176.914 174.700 -0.129 0.000 1.040 56 T CA 1.723 63.766 62.100 -0.095 0.000 1.142 56 T CB -0.829 68.028 68.868 -0.018 0.000 0.861 56 T HN 0.441 nan 8.240 nan 0.000 0.456 57 S N 2.044 117.687 115.700 -0.096 0.000 2.383 57 S HA -0.155 4.314 4.470 -0.002 0.000 0.229 57 S C 2.068 176.592 174.600 -0.127 0.000 1.030 57 S CA 0.837 58.987 58.200 -0.083 0.000 1.002 57 S CB -0.385 62.787 63.200 -0.046 0.000 0.829 57 S HN 0.505 nan 8.310 nan 0.000 0.467 58 R N 0.758 121.128 120.500 -0.216 0.000 2.093 58 R HA 0.266 4.605 4.340 -0.002 0.000 0.224 58 R C 2.359 178.551 176.300 -0.180 0.000 1.101 58 R CA 1.116 57.077 56.100 -0.232 0.000 0.979 58 R CB -0.548 29.539 30.300 -0.356 0.000 0.877 58 R HN 0.393 nan 8.270 nan 0.000 0.441 59 L N 0.901 121.950 121.223 -0.289 0.000 2.191 59 L HA -0.177 4.162 4.340 -0.002 0.000 0.212 59 L C 2.358 179.239 176.870 0.019 0.000 1.103 59 L CA 1.198 55.961 54.840 -0.130 0.000 0.769 59 L CB -0.406 41.515 42.059 -0.229 0.000 0.908 59 L HN 0.259 nan 8.230 nan 0.000 0.438 60 Q N -0.145 119.627 119.800 -0.047 0.000 2.234 60 Q HA -0.203 4.136 4.340 -0.002 0.000 0.206 60 Q C 1.847 177.810 176.000 -0.061 0.000 0.980 60 Q CA 1.013 56.794 55.803 -0.036 0.000 0.869 60 Q CB -0.012 28.693 28.738 -0.056 0.000 0.912 60 Q HN 0.467 nan 8.270 nan 0.000 0.436 61 E N -0.366 119.781 120.200 -0.090 0.000 2.338 61 E HA -0.139 4.210 4.350 -0.002 0.000 0.197 61 E C 1.004 177.363 176.600 -0.402 0.000 1.007 61 E CA 1.105 57.370 56.400 -0.226 0.000 0.849 61 E CB 0.013 29.552 29.700 -0.268 0.000 0.774 61 E HN 0.572 nan 8.360 nan 0.000 0.506 62 H N -2.221 116.729 119.070 -0.199 0.000 2.855 62 H HA 0.264 4.819 4.556 -0.002 0.000 0.259 62 H C -0.288 174.597 175.328 -0.738 0.000 0.972 62 H CA 0.067 55.855 56.048 -0.433 0.000 1.213 62 H CB 0.524 29.986 29.762 -0.501 0.000 1.451 62 H HN -0.079 nan 8.280 nan 0.000 0.484 63 F N 1.103 120.976 119.950 -0.127 0.000 2.556 63 F HA 0.199 4.725 4.527 -0.001 0.000 0.314 63 F C 0.527 176.257 175.800 -0.116 0.000 1.106 63 F CA -1.166 56.748 58.000 -0.144 0.000 0.911 63 F CB 1.465 40.345 39.000 -0.201 0.000 1.190 63 F HN 0.014 nan 8.300 nan 0.000 0.448 64 N N -0.477 118.267 118.700 0.073 0.000 2.325 64 N HA 0.013 4.752 4.740 -0.002 0.000 0.182 64 N C -0.511 175.016 175.510 0.029 0.000 1.088 64 N CA 0.313 53.376 53.050 0.022 0.000 0.879 64 N CB 0.204 38.686 38.487 -0.009 0.000 0.983 64 N HN 0.440 nan 8.380 nan 0.000 0.471 65 D N 0.762 121.203 120.400 0.069 0.000 2.438 65 D HA 0.366 5.005 4.640 -0.002 0.000 0.257 65 D C -1.024 175.267 176.300 -0.014 0.000 1.148 65 D CA -0.397 53.619 54.000 0.027 0.000 0.902 65 D CB 0.180 41.007 40.800 0.046 0.000 1.062 65 D HN 0.143 nan 8.370 nan 0.000 0.518 66 I N 1.830 122.354 120.570 -0.076 0.000 2.474 66 I HA 0.313 4.482 4.170 -0.002 0.000 0.294 66 I C 0.041 176.040 176.117 -0.198 0.000 1.005 66 I CA -0.623 60.580 61.300 -0.161 0.000 1.113 66 I CB 2.344 40.238 38.000 -0.176 0.000 1.289 66 I HN 0.050 nan 8.210 nan 0.000 0.436 67 T N 4.523 118.938 114.554 -0.232 0.000 2.792 67 T HA 0.376 4.725 4.350 -0.002 0.000 0.280 67 T C -0.683 173.835 174.700 -0.303 0.000 0.990 67 T CA -0.328 61.612 62.100 -0.266 0.000 0.960 67 T CB 0.875 69.586 68.868 -0.261 0.000 0.939 67 T HN 0.513 nan 8.240 nan 0.000 0.439 68 C N 3.598 122.732 119.300 -0.276 0.000 2.322 68 C HA 0.708 5.167 4.460 -0.002 0.000 0.324 68 C C 0.240 175.192 174.990 -0.063 0.000 1.284 68 C CA -0.886 58.037 59.018 -0.159 0.000 1.606 68 C CB 0.278 27.943 27.740 -0.126 0.000 2.251 68 C HN 0.675 nan 8.230 nan 0.000 0.502 69 V N 3.234 123.133 119.914 -0.025 0.000 2.417 69 V HA 0.730 4.849 4.120 -0.002 0.000 0.291 69 V C -0.383 175.764 176.094 0.088 0.000 1.024 69 V CA -0.070 62.251 62.300 0.035 0.000 0.861 69 V CB 1.558 33.409 31.823 0.048 0.000 0.985 69 V HN 0.894 nan 8.190 nan 0.000 0.436 70 E N 3.469 123.709 120.200 0.066 0.000 2.347 70 E HA 0.668 5.017 4.350 -0.002 0.000 0.285 70 E C 0.063 176.715 176.600 0.086 0.000 0.925 70 E CA 0.038 56.474 56.400 0.061 0.000 0.779 70 E CB 1.879 31.654 29.700 0.126 0.000 1.233 70 E HN 0.553 nan 8.360 nan 0.000 0.414 71 A N 2.929 125.753 122.820 0.008 0.000 2.021 71 A HA 0.111 4.430 4.320 -0.002 0.000 0.216 71 A C 1.065 178.769 177.584 0.200 0.000 1.163 71 A CA 0.855 52.916 52.037 0.041 0.000 0.676 71 A CB -0.015 18.929 19.000 -0.094 0.000 0.818 71 A HN 0.407 nan 8.150 nan 0.000 0.453 72 S N 0.036 115.822 115.700 0.143 0.000 2.448 72 S HA 0.156 4.625 4.470 -0.002 0.000 0.279 72 S C 0.814 175.392 174.600 -0.037 0.000 1.195 72 S CA -0.160 58.099 58.200 0.098 0.000 1.051 72 S CB 0.696 63.957 63.200 0.102 0.000 0.948 72 S HN 0.513 nan 8.310 nan 0.000 0.493 73 E N 3.134 123.248 120.200 -0.143 0.000 2.150 73 E HA -0.120 4.229 4.350 -0.002 0.000 0.193 73 E C 1.577 178.029 176.600 -0.247 0.000 0.985 73 E CA 1.258 57.381 56.400 -0.463 0.000 0.814 73 E CB 0.151 29.604 29.700 -0.412 0.000 0.752 73 E HN 0.786 nan 8.360 nan 0.000 0.466 74 E N -0.200 119.919 120.200 -0.136 0.000 2.046 74 E HA -0.124 4.225 4.350 -0.002 0.000 0.190 74 E C 2.003 178.523 176.600 -0.132 0.000 0.982 74 E CA 0.790 57.126 56.400 -0.107 0.000 0.800 74 E CB -0.582 29.080 29.700 -0.064 0.000 0.756 74 E HN 0.554 nan 8.360 nan 0.000 0.449 75 A N 0.722 123.430 122.820 -0.187 0.000 1.883 75 A HA -0.130 4.189 4.320 -0.002 0.000 0.217 75 A C 2.329 179.806 177.584 -0.178 0.000 1.186 75 A CA 1.738 53.582 52.037 -0.323 0.000 0.624 75 A CB -0.717 17.978 19.000 -0.509 0.000 0.822 75 A HN 0.413 nan 8.150 nan 0.000 0.444 76 I N -0.113 120.367 120.570 -0.149 0.000 2.208 76 I HA -0.246 3.923 4.170 -0.002 0.000 0.245 76 I C 2.488 178.446 176.117 -0.265 0.000 1.097 76 I CA 1.678 62.886 61.300 -0.153 0.000 1.363 76 I CB 0.004 37.921 38.000 -0.139 0.000 1.051 76 I HN 0.306 nan 8.210 nan 0.000 0.413 77 S N -0.522 115.039 115.700 -0.231 0.000 2.383 77 S HA -0.247 4.222 4.470 -0.002 0.000 0.227 77 S C 1.967 176.465 174.600 -0.169 0.000 1.026 77 S CA 1.052 59.118 58.200 -0.222 0.000 0.981 77 S CB -0.575 62.523 63.200 -0.170 0.000 0.818 77 S HN 0.562 nan 8.310 nan 0.000 0.472 78 H N 2.018 120.969 119.070 -0.199 0.000 2.290 78 H HA -0.060 4.495 4.556 -0.001 0.000 0.298 78 H C 2.323 177.564 175.328 -0.144 0.000 1.087 78 H CA 1.801 57.753 56.048 -0.161 0.000 1.291 78 H CB -0.540 29.116 29.762 -0.178 0.000 1.369 78 H HN 0.372 nan 8.280 nan 0.000 0.492 79 A N 0.749 123.586 122.820 0.029 0.000 1.908 79 A HA -0.240 4.079 4.320 -0.002 0.000 0.218 79 A C 2.481 180.019 177.584 -0.077 0.000 1.181 79 A CA 1.943 54.001 52.037 0.034 0.000 0.627 79 A CB -0.835 18.231 19.000 0.109 0.000 0.818 79 A HN 0.602 nan 8.150 nan 0.000 0.445 80 Q N -0.949 118.665 119.800 -0.310 0.000 2.124 80 Q HA -0.099 4.240 4.340 -0.002 0.000 0.202 80 Q C 2.071 177.964 176.000 -0.178 0.000 0.977 80 Q CA 1.381 56.947 55.803 -0.396 0.000 0.850 80 Q CB -0.448 27.940 28.738 -0.584 0.000 0.901 80 Q HN 0.668 nan 8.270 nan 0.000 0.429 81 G N 0.823 109.509 108.800 -0.190 0.000 2.421 81 G HA2 -0.292 3.667 3.960 -0.002 0.000 0.216 81 G HA3 -0.292 3.667 3.960 -0.002 0.000 0.216 81 G C 1.401 176.226 174.900 -0.125 0.000 1.171 81 G CA 1.096 46.097 45.100 -0.164 0.000 0.775 81 G HN 0.405 nan 8.290 nan 0.000 0.543 82 R N -0.410 120.014 120.500 -0.126 0.000 2.173 82 R HA 0.363 4.702 4.340 -0.002 0.000 0.208 82 R C 1.116 177.405 176.300 -0.019 0.000 1.035 82 R CA 0.082 56.136 56.100 -0.076 0.000 1.004 82 R CB -0.620 29.636 30.300 -0.074 0.000 0.917 82 R HN 0.315 nan 8.270 nan 0.000 0.462 83 L N 0.965 122.199 121.223 0.018 0.000 2.454 83 L HA 0.299 4.638 4.340 -0.002 0.000 0.256 83 L C 0.279 177.169 176.870 0.033 0.000 1.136 83 L CA -1.021 53.845 54.840 0.043 0.000 0.804 83 L CB 0.960 43.083 42.059 0.107 0.000 1.181 83 L HN -0.039 nan 8.230 nan 0.000 0.469 84 K N -0.463 119.948 120.400 0.017 0.000 2.117 84 K HA 0.161 4.480 4.320 -0.002 0.000 0.240 84 K C -0.669 175.946 176.600 0.024 0.000 1.031 84 K CA -0.803 55.489 56.287 0.008 0.000 0.909 84 K CB 0.607 33.099 32.500 -0.012 0.000 1.097 84 K HN 0.512 nan 8.250 nan 0.000 0.492 85 D N -0.751 119.658 120.400 0.015 0.000 2.393 85 D HA 0.389 5.028 4.640 -0.002 0.000 0.246 85 D C 1.169 177.466 176.300 -0.006 0.000 1.275 85 D CA 1.540 55.551 54.000 0.019 0.000 0.979 85 D CB 0.231 41.038 40.800 0.012 0.000 1.101 85 D HN 0.761 nan 8.370 nan 0.000 0.505 86 G N -0.607 108.185 108.800 -0.013 0.000 2.132 86 G HA2 -0.207 3.752 3.960 -0.002 0.000 0.228 86 G HA3 -0.207 3.752 3.960 -0.002 0.000 0.228 86 G C -0.042 174.810 174.900 -0.081 0.000 1.000 86 G CA -0.174 44.905 45.100 -0.035 0.000 0.693 86 G HN 0.349 nan 8.290 nan 0.000 0.515 87 I N 1.076 121.572 120.570 -0.124 0.000 2.436 87 I HA 0.375 4.544 4.170 -0.002 0.000 0.289 87 I C -0.005 175.898 176.117 -0.356 0.000 1.010 87 I CA -0.732 60.377 61.300 -0.318 0.000 1.098 87 I CB 2.207 39.889 38.000 -0.529 0.000 1.266 87 I HN 0.004 nan 8.210 nan 0.000 0.434 88 T N 5.378 119.739 114.554 -0.322 0.000 2.767 88 T HA 0.442 4.791 4.350 -0.002 0.000 0.288 88 T C -0.814 173.711 174.700 -0.293 0.000 0.963 88 T CA -0.202 61.782 62.100 -0.193 0.000 1.019 88 T CB 0.254 69.070 68.868 -0.086 0.000 0.923 88 T HN 0.158 nan 8.240 nan 0.000 0.468 89 Y N 3.057 123.345 120.300 -0.019 0.000 2.331 89 Y HA 0.488 5.037 4.550 -0.002 0.000 0.338 89 Y C 0.269 176.169 175.900 -0.001 0.000 0.992 89 Y CA -1.279 56.812 58.100 -0.017 0.000 1.121 89 Y CB 0.930 39.380 38.460 -0.017 0.000 1.184 89 Y HN 0.391 nan 8.280 nan 0.000 0.469 90 I N 3.831 124.478 120.570 0.128 0.000 2.382 90 I HA 0.097 4.266 4.170 -0.002 0.000 0.285 90 I C -0.156 176.044 176.117 0.138 0.000 1.007 90 I CA -0.448 60.906 61.300 0.090 0.000 1.142 90 I CB 1.020 39.020 38.000 0.001 0.000 1.289 90 I HN 0.730 nan 8.210 nan 0.000 0.453 91 H N 5.855 124.943 119.070 0.030 0.000 2.969 91 H HA 0.417 4.972 4.556 -0.002 0.000 0.269 91 H C -0.618 174.708 175.328 -0.004 0.000 1.223 91 H CA 0.143 56.197 56.048 0.010 0.000 1.400 91 H CB 0.777 30.543 29.762 0.006 0.000 1.500 91 H HN 0.674 nan 8.280 nan 0.000 0.486 92 S N 4.317 119.962 115.700 -0.091 0.000 2.587 92 S HA 0.330 4.800 4.470 -0.002 0.000 0.269 92 S C -1.025 173.480 174.600 -0.159 0.000 1.154 92 S CA -0.963 57.141 58.200 -0.159 0.000 0.824 92 S CB 1.335 64.502 63.200 -0.054 0.000 1.118 92 S HN 0.769 nan 8.310 nan 0.000 0.462 93 R N 1.012 121.424 120.500 -0.146 0.000 2.615 93 R HA 0.346 4.685 4.340 -0.002 0.000 0.270 93 R C 0.465 176.743 176.300 -0.037 0.000 1.081 93 R CA -0.262 55.733 56.100 -0.175 0.000 1.154 93 R CB 0.083 30.326 30.300 -0.093 0.000 1.063 93 R HN 0.575 nan 8.270 nan 0.000 0.519 94 F N 1.547 121.562 119.950 0.107 0.000 2.134 94 F HA -0.190 4.336 4.527 -0.002 0.000 0.299 94 F C 2.469 178.408 175.800 0.231 0.000 1.097 94 F CA 1.360 59.487 58.000 0.212 0.000 1.264 94 F CB -0.465 38.676 39.000 0.236 0.000 1.001 94 F HN 0.628 nan 8.300 nan 0.000 0.479 95 E N -0.038 120.344 120.200 0.303 0.000 2.204 95 E HA -0.192 4.157 4.350 -0.002 0.000 0.195 95 E C 0.778 177.473 176.600 0.160 0.000 0.990 95 E CA 1.603 58.118 56.400 0.191 0.000 0.821 95 E CB -0.565 29.206 29.700 0.118 0.000 0.750 95 E HN 0.376 nan 8.360 nan 0.000 0.477 96 D N 1.358 121.845 120.400 0.144 0.000 2.327 96 D HA 0.145 4.784 4.640 -0.002 0.000 0.205 96 D C 0.488 176.875 176.300 0.145 0.000 0.989 96 D CA 0.600 54.664 54.000 0.106 0.000 0.873 96 D CB 0.035 40.862 40.800 0.044 0.000 0.955 96 D HN 0.230 nan 8.370 nan 0.000 0.515 97 A N 1.190 124.141 122.820 0.219 0.000 2.548 97 A HA 0.048 4.368 4.320 -0.002 0.000 0.247 97 A C 0.185 177.936 177.584 0.279 0.000 1.067 97 A CA 0.383 52.551 52.037 0.218 0.000 0.757 97 A CB -0.004 19.137 19.000 0.236 0.000 0.996 97 A HN 0.053 nan 8.150 nan 0.000 0.504 98 Q N 2.419 122.326 119.800 0.178 0.000 2.381 98 Q HA 0.491 4.830 4.340 -0.002 0.000 0.263 98 Q C -1.156 174.929 176.000 0.143 0.000 1.030 98 Q CA -0.161 55.755 55.803 0.188 0.000 0.772 98 Q CB 1.614 30.427 28.738 0.125 0.000 1.232 98 Q HN 0.722 nan 8.270 nan 0.000 0.476 99 L N 3.647 124.981 121.223 0.185 0.000 2.325 99 L HA 0.379 4.718 4.340 -0.002 0.000 0.279 99 L C -1.069 175.883 176.870 0.137 0.000 1.054 99 L CA -1.700 53.203 54.840 0.105 0.000 0.804 99 L CB 0.934 42.983 42.059 -0.017 0.000 1.200 99 L HN 0.478 nan 8.230 nan 0.000 0.436 100 P HA -0.007 nan 4.420 nan 0.000 0.233 100 P C -0.154 177.151 177.300 0.007 0.000 1.167 100 P CA 0.763 63.896 63.100 0.055 0.000 0.770 100 P CB 0.351 32.076 31.700 0.042 0.000 0.837 101 R N -2.149 118.324 120.500 -0.044 0.000 2.902 101 R HA 0.593 4.932 4.340 -0.002 0.000 0.264 101 R C -0.725 175.357 176.300 -0.364 0.000 1.059 101 R CA -1.068 54.909 56.100 -0.205 0.000 0.935 101 R CB 1.081 31.201 30.300 -0.301 0.000 1.325 101 R HN -0.281 nan 8.270 nan 0.000 0.438 102 R N -0.491 119.742 120.500 -0.444 0.000 2.856 102 R HA 0.497 4.836 4.340 -0.002 0.000 0.258 102 R C -1.200 174.685 176.300 -0.691 0.000 1.066 102 R CA -0.778 55.111 56.100 -0.352 0.000 1.045 102 R CB 1.375 31.641 30.300 -0.057 0.000 1.178 102 R HN 0.458 nan 8.270 nan 0.000 0.499 103 Y N -0.441 119.888 120.300 0.048 0.000 2.442 103 Y HA 0.178 4.727 4.550 -0.002 0.000 0.344 103 Y C 0.488 176.408 175.900 0.033 0.000 0.976 103 Y CA -0.772 57.334 58.100 0.009 0.000 1.040 103 Y CB 1.879 40.321 38.460 -0.030 0.000 1.228 103 Y HN 0.567 nan 8.280 nan 0.000 0.451 104 D N 0.731 121.214 120.400 0.139 0.000 2.234 104 D HA -0.050 4.589 4.640 -0.002 0.000 0.205 104 D C -0.371 176.041 176.300 0.188 0.000 0.962 104 D CA 1.208 55.293 54.000 0.141 0.000 0.855 104 D CB 0.376 41.260 40.800 0.141 0.000 0.951 104 D HN 0.521 nan 8.370 nan 0.000 0.500 105 N N 0.449 119.238 118.700 0.149 0.000 2.295 105 N HA 0.385 5.124 4.740 -0.002 0.000 0.293 105 N C -0.810 174.761 175.510 0.101 0.000 1.040 105 N CA -0.348 52.825 53.050 0.205 0.000 0.840 105 N CB 2.898 41.416 38.487 0.052 0.000 1.468 105 N HN -0.087 nan 8.380 nan 0.000 0.478 106 I N 1.656 122.345 120.570 0.198 0.000 2.436 106 I HA 0.326 4.495 4.170 -0.002 0.000 0.289 106 I C -0.451 175.752 176.117 0.144 0.000 1.010 106 I CA -0.977 60.375 61.300 0.087 0.000 1.098 106 I CB 2.295 40.346 38.000 0.085 0.000 1.266 106 I HN 0.041 nan 8.210 nan 0.000 0.434 107 V N 7.241 127.177 119.914 0.036 0.000 2.370 107 V HA 0.339 4.458 4.120 -0.002 0.000 0.283 107 V C -0.401 175.720 176.094 0.045 0.000 1.023 107 V CA -0.492 61.844 62.300 0.061 0.000 0.857 107 V CB 1.805 33.685 31.823 0.096 0.000 0.985 107 V HN 0.412 nan 8.190 nan 0.000 0.443 108 L N 5.504 126.760 121.223 0.055 0.000 2.457 108 L HA 0.510 4.849 4.340 -0.002 0.000 0.252 108 L C 0.027 176.942 176.870 0.075 0.000 1.132 108 L CA 0.359 55.221 54.840 0.037 0.000 0.938 108 L CB 1.481 43.538 42.059 -0.002 0.000 1.246 108 L HN 0.711 nan 8.230 nan 0.000 0.476 109 T N 1.756 116.343 114.554 0.054 0.000 2.772 109 T HA 0.350 4.699 4.350 -0.002 0.000 0.288 109 T C 0.272 175.048 174.700 0.127 0.000 0.994 109 T CA -0.049 62.079 62.100 0.046 0.000 0.951 109 T CB 0.024 68.767 68.868 -0.208 0.000 0.933 109 T HN 0.684 nan 8.240 nan 0.000 0.447 110 H N 2.370 121.463 119.070 0.038 0.000 2.692 110 H HA -0.134 4.421 4.556 -0.001 0.000 0.316 110 H C 0.436 175.847 175.328 0.138 0.000 1.176 110 H CA 0.363 56.476 56.048 0.108 0.000 1.142 110 H CB -1.283 28.557 29.762 0.130 0.000 1.475 110 H HN 0.437 nan 8.280 nan 0.000 0.423 111 V N -0.572 119.474 119.914 0.220 0.000 3.137 111 V HA -0.078 4.041 4.120 -0.002 0.000 0.236 111 V C 1.974 178.216 176.094 0.245 0.000 1.260 111 V CA 0.775 63.193 62.300 0.197 0.000 1.244 111 V CB 0.071 31.994 31.823 0.166 0.000 1.016 111 V HN 0.218 nan 8.190 nan 0.000 0.477 112 L N 1.798 123.127 121.223 0.177 0.000 2.079 112 L HA -0.156 4.183 4.340 -0.002 0.000 0.210 112 L C 2.648 179.669 176.870 0.252 0.000 1.081 112 L CA 2.306 57.255 54.840 0.182 0.000 0.752 112 L CB -0.587 41.529 42.059 0.094 0.000 0.896 112 L HN 0.591 nan 8.230 nan 0.000 0.433 113 E N -1.517 118.808 120.200 0.208 0.000 2.401 113 E HA -0.269 4.080 4.350 -0.002 0.000 0.199 113 E C 1.275 177.789 176.600 -0.144 0.000 1.023 113 E CA 1.501 57.893 56.400 -0.013 0.000 0.859 113 E CB -0.762 28.772 29.700 -0.276 0.000 0.780 113 E HN 0.691 nan 8.360 nan 0.000 0.523 114 H N -0.037 119.021 119.070 -0.021 0.000 2.539 114 H HA 0.194 4.749 4.556 -0.001 0.000 0.269 114 H C 0.297 175.631 175.328 0.011 0.000 0.980 114 H CA -0.165 55.874 56.048 -0.016 0.000 1.152 114 H CB 0.717 30.474 29.762 -0.008 0.000 1.407 114 H HN 0.083 nan 8.280 nan 0.000 0.564 115 I N 1.817 122.480 120.570 0.155 0.000 2.353 115 I HA -0.022 4.147 4.170 -0.002 0.000 0.293 115 I C 1.056 177.227 176.117 0.090 0.000 0.992 115 I CA -0.343 61.044 61.300 0.146 0.000 1.268 115 I CB 1.524 39.631 38.000 0.179 0.000 1.387 115 I HN 0.038 nan 8.210 nan 0.000 0.478 116 D N 2.733 123.178 120.400 0.074 0.000 2.117 116 D HA -0.142 4.497 4.640 -0.002 0.000 0.197 116 D C 0.595 176.929 176.300 0.058 0.000 0.987 116 D CA 1.711 55.744 54.000 0.055 0.000 0.829 116 D CB 0.308 41.139 40.800 0.051 0.000 0.961 116 D HN 0.476 nan 8.370 nan 0.000 0.460 117 D N -0.186 120.255 120.400 0.068 0.000 2.483 117 D HA 0.102 4.741 4.640 -0.002 0.000 0.281 117 D C -1.704 174.637 176.300 0.070 0.000 1.174 117 D CA -1.987 52.049 54.000 0.060 0.000 0.938 117 D CB 1.244 42.073 40.800 0.049 0.000 1.002 117 D HN -0.038 nan 8.370 nan 0.000 0.501 118 P HA -0.125 nan 4.420 nan 0.000 0.218 118 P C 1.590 178.923 177.300 0.057 0.000 1.149 118 P CA 0.382 63.544 63.100 0.102 0.000 0.817 118 P CB 0.657 32.470 31.700 0.189 0.000 0.785 119 V N 0.863 120.805 119.914 0.047 0.000 2.427 119 V HA -0.203 3.916 4.120 -0.002 0.000 0.248 119 V C 2.841 178.927 176.094 -0.013 0.000 1.051 119 V CA 2.049 64.357 62.300 0.013 0.000 1.048 119 V CB -1.639 30.192 31.823 0.014 0.000 0.666 119 V HN 0.110 nan 8.190 nan 0.000 0.456 120 A N -0.068 122.749 122.820 -0.004 0.000 1.902 120 A HA -0.200 4.119 4.320 -0.002 0.000 0.217 120 A C 2.161 179.712 177.584 -0.054 0.000 1.181 120 A CA 2.074 54.096 52.037 -0.025 0.000 0.623 120 A CB -0.561 18.438 19.000 -0.002 0.000 0.818 120 A HN 0.448 nan 8.150 nan 0.000 0.443 121 L N -0.118 121.090 121.223 -0.026 0.000 2.017 121 L HA -0.104 4.236 4.340 -0.002 0.000 0.208 121 L C 2.264 179.063 176.870 -0.118 0.000 1.073 121 L CA 1.747 56.549 54.840 -0.062 0.000 0.745 121 L CB -0.596 41.449 42.059 -0.022 0.000 0.894 121 L HN 0.403 nan 8.230 nan 0.000 0.432 122 L N -0.464 120.710 121.223 -0.081 0.000 2.131 122 L HA -0.235 4.104 4.340 -0.002 0.000 0.210 122 L C 2.625 179.428 176.870 -0.112 0.000 1.092 122 L CA 1.610 56.398 54.840 -0.087 0.000 0.759 122 L CB -0.619 41.400 42.059 -0.065 0.000 0.903 122 L HN 0.367 nan 8.230 nan 0.000 0.435 123 K N 0.154 120.483 120.400 -0.117 0.000 2.103 123 K HA -0.127 4.192 4.320 -0.002 0.000 0.204 123 K C 2.309 178.783 176.600 -0.210 0.000 1.052 123 K CA 0.828 57.037 56.287 -0.130 0.000 0.945 123 K CB 0.104 32.544 32.500 -0.100 0.000 0.722 123 K HN 0.184 nan 8.250 nan 0.000 0.443 124 R N 0.471 120.788 120.500 -0.305 0.000 2.081 124 R HA -0.077 4.262 4.340 -0.002 0.000 0.235 124 R C 2.331 178.210 176.300 -0.702 0.000 1.131 124 R CA 1.439 57.191 56.100 -0.581 0.000 0.960 124 R CB -0.342 29.493 30.300 -0.775 0.000 0.856 124 R HN 0.282 nan 8.270 nan 0.000 0.436 125 I N 0.836 121.163 120.570 -0.404 0.000 2.142 125 I HA -0.314 3.855 4.170 -0.002 0.000 0.240 125 I C 2.221 178.297 176.117 -0.068 0.000 1.078 125 I CA 1.436 62.675 61.300 -0.101 0.000 1.343 125 I CB -0.397 37.616 38.000 0.021 0.000 1.046 125 I HN 0.205 nan 8.210 nan 0.000 0.405 126 N N 0.891 119.531 118.700 -0.100 0.000 2.043 126 N HA -0.221 4.519 4.740 -0.002 0.000 0.193 126 N C 1.422 176.887 175.510 -0.076 0.000 1.037 126 N CA 1.965 54.974 53.050 -0.069 0.000 0.851 126 N CB 0.030 38.472 38.487 -0.075 0.000 1.027 126 N HN 0.190 nan 8.380 nan 0.000 0.422 127 D N -0.934 119.387 120.400 -0.133 0.000 2.213 127 D HA -0.015 4.624 4.640 -0.002 0.000 0.205 127 D C 0.738 176.964 176.300 -0.124 0.000 0.961 127 D CA 0.851 54.780 54.000 -0.118 0.000 0.853 127 D CB -0.041 40.680 40.800 -0.131 0.000 0.967 127 D HN 0.337 nan 8.370 nan 0.000 0.496 128 D N -1.597 118.664 120.400 -0.232 0.000 2.431 128 D HA 0.024 4.663 4.640 -0.002 0.000 0.227 128 D C 1.493 177.828 176.300 0.059 0.000 1.030 128 D CA 0.266 54.141 54.000 -0.207 0.000 0.897 128 D CB 0.173 40.667 40.800 -0.510 0.000 1.058 128 D HN 0.234 nan 8.370 nan 0.000 0.500 129 W N 0.705 122.043 121.300 0.064 0.000 2.871 129 W HA 0.373 5.032 4.660 -0.002 0.000 0.267 129 W C 0.445 177.056 176.519 0.154 0.000 1.180 129 W CA -0.406 57.026 57.345 0.144 0.000 1.463 129 W CB -0.339 29.202 29.460 0.135 0.000 0.966 129 W HN -0.171 nan 8.180 nan 0.000 0.605 130 L N 1.857 123.247 121.223 0.279 0.000 2.410 130 L HA 0.274 4.613 4.340 -0.002 0.000 0.273 130 L C 0.972 177.911 176.870 0.114 0.000 1.144 130 L CA -0.392 54.554 54.840 0.177 0.000 0.863 130 L CB 0.258 42.374 42.059 0.095 0.000 1.140 130 L HN -0.228 nan 8.230 nan 0.000 0.463 131 A N 4.601 127.477 122.820 0.095 0.000 2.386 131 A HA 0.163 4.482 4.320 -0.002 0.000 0.246 131 A C 0.168 177.776 177.584 0.040 0.000 1.089 131 A CA -0.558 51.506 52.037 0.044 0.000 0.790 131 A CB 0.193 19.208 19.000 0.025 0.000 1.042 131 A HN 0.652 nan 8.150 nan 0.000 0.497 132 E N 0.105 120.320 120.200 0.025 0.000 2.417 132 E HA 0.310 4.659 4.350 -0.002 0.000 0.261 132 E C 1.196 177.815 176.600 0.031 0.000 1.000 132 E CA 1.405 57.818 56.400 0.022 0.000 0.919 132 E CB 0.381 30.090 29.700 0.015 0.000 0.955 132 E HN 1.407 nan 8.360 nan 0.000 0.455 133 G N 2.615 111.433 108.800 0.030 0.000 2.179 133 G HA2 -0.256 3.703 3.960 -0.002 0.000 0.260 133 G HA3 -0.256 3.703 3.960 -0.002 0.000 0.260 133 G C 0.702 175.636 174.900 0.057 0.000 0.977 133 G CA 0.117 45.242 45.100 0.041 0.000 0.641 133 G HN 0.777 nan 8.290 nan 0.000 0.533 134 G N -0.575 108.260 108.800 0.058 0.000 2.572 134 G HA2 0.596 4.556 3.960 -0.002 0.000 0.261 134 G HA3 0.596 4.556 3.960 -0.002 0.000 0.261 134 G C -0.039 174.890 174.900 0.048 0.000 1.197 134 G CA -0.494 44.656 45.100 0.084 0.000 0.870 134 G HN 0.513 nan 8.290 nan 0.000 0.548 135 R N -0.530 120.007 120.500 0.063 0.000 2.621 135 R HA 0.421 4.760 4.340 -0.002 0.000 0.292 135 R C -1.311 174.935 176.300 -0.090 0.000 0.969 135 R CA -0.848 55.198 56.100 -0.090 0.000 0.887 135 R CB 2.214 32.402 30.300 -0.187 0.000 1.180 135 R HN 0.381 nan 8.270 nan 0.000 0.450 136 L N 3.018 124.114 121.223 -0.211 0.000 2.296 136 L HA 0.498 4.837 4.340 -0.002 0.000 0.286 136 L C -1.448 175.227 176.870 -0.325 0.000 1.023 136 L CA -0.096 54.669 54.840 -0.124 0.000 0.812 136 L CB 0.783 42.800 42.059 -0.070 0.000 1.223 136 L HN 0.459 nan 8.230 nan 0.000 0.421 137 F N 6.555 126.436 119.950 -0.116 0.000 2.303 137 F HA 0.417 4.943 4.527 -0.002 0.000 0.368 137 F C -0.333 175.414 175.800 -0.088 0.000 1.105 137 F CA -0.515 57.365 58.000 -0.200 0.000 1.153 137 F CB 1.114 39.596 39.000 -0.863 0.000 1.362 137 F HN 0.296 nan 8.300 nan 0.000 0.511 138 L N 5.378 126.715 121.223 0.190 0.000 2.276 138 L HA 0.715 5.054 4.340 -0.002 0.000 0.286 138 L C -0.994 176.035 176.870 0.265 0.000 1.024 138 L CA -0.537 54.389 54.840 0.142 0.000 0.826 138 L CB 0.939 43.012 42.059 0.023 0.000 1.211 138 L HN 0.262 nan 8.230 nan 0.000 0.422 139 V N 4.644 124.699 119.914 0.235 0.000 2.531 139 V HA 0.576 4.696 4.120 -0.002 0.000 0.301 139 V C -0.518 175.732 176.094 0.259 0.000 1.034 139 V CA -0.506 61.972 62.300 0.296 0.000 0.865 139 V CB 1.615 33.627 31.823 0.315 0.000 0.995 139 V HN 0.873 nan 8.190 nan 0.000 0.424 140 C N 5.548 124.958 119.300 0.183 0.000 2.802 140 C HA 0.648 5.107 4.460 -0.002 0.000 0.307 140 C C -2.678 172.293 174.990 -0.033 0.000 1.222 140 C CA -1.404 57.630 59.018 0.027 0.000 1.580 140 C CB 2.701 30.458 27.740 0.029 0.000 2.119 140 C HN 0.636 nan 8.230 nan 0.000 0.479 141 P HA 0.082 nan 4.420 nan 0.000 0.268 141 P C -0.931 176.399 177.300 0.049 0.000 1.205 141 P CA 0.206 63.247 63.100 -0.099 0.000 0.771 141 P CB 0.370 31.983 31.700 -0.144 0.000 0.858 142 N N 1.757 120.521 118.700 0.106 0.000 2.422 142 N HA 0.307 5.046 4.740 -0.002 0.000 0.266 142 N C 1.121 176.681 175.510 0.083 0.000 1.007 142 N CA -0.412 52.701 53.050 0.105 0.000 0.941 142 N CB 0.811 39.365 38.487 0.112 0.000 1.115 142 N HN 0.279 nan 8.380 nan 0.000 0.492 143 A N 3.858 126.723 122.820 0.074 0.000 1.978 143 A HA -0.145 4.174 4.320 -0.002 0.000 0.220 143 A C 1.163 178.773 177.584 0.043 0.000 1.170 143 A CA 1.289 53.356 52.037 0.050 0.000 0.636 143 A CB -0.247 18.780 19.000 0.046 0.000 0.810 143 A HN 0.762 nan 8.150 nan 0.000 0.448 144 N N 0.064 118.791 118.700 0.045 0.000 2.268 144 N HA 0.293 5.032 4.740 -0.002 0.000 0.204 144 N C 0.315 175.825 175.510 0.001 0.000 1.124 144 N CA 0.611 53.678 53.050 0.027 0.000 0.838 144 N CB -0.142 38.364 38.487 0.031 0.000 0.994 144 N HN 0.453 nan 8.380 nan 0.000 0.489 145 A N 0.237 123.066 122.820 0.015 0.000 2.587 145 A HA 0.031 4.351 4.320 -0.002 0.000 0.235 145 A C 1.684 179.247 177.584 -0.035 0.000 1.044 145 A CA -0.102 51.931 52.037 -0.006 0.000 0.754 145 A CB 0.365 19.406 19.000 0.069 0.000 0.968 145 A HN 0.062 nan 8.150 nan 0.000 0.509 146 V N 2.991 122.839 119.914 -0.111 0.000 2.332 146 V HA -0.287 3.832 4.120 -0.002 0.000 0.248 146 V C 2.796 178.887 176.094 -0.004 0.000 1.055 146 V CA 2.849 65.104 62.300 -0.076 0.000 1.038 146 V CB -0.931 30.828 31.823 -0.107 0.000 0.651 146 V HN 1.155 nan 8.190 nan 0.000 0.450 147 S N 0.342 116.058 115.700 0.026 0.000 2.382 147 S HA -0.281 4.188 4.470 -0.002 0.000 0.228 147 S C 2.058 176.676 174.600 0.030 0.000 1.027 147 S CA 1.673 59.891 58.200 0.029 0.000 0.991 147 S CB -0.507 62.723 63.200 0.049 0.000 0.823 147 S HN 0.612 nan 8.310 nan 0.000 0.469 148 R N 1.210 121.733 120.500 0.039 0.000 2.073 148 R HA -0.010 4.329 4.340 -0.002 0.000 0.229 148 R C 2.622 178.936 176.300 0.025 0.000 1.120 148 R CA 1.334 57.456 56.100 0.037 0.000 0.967 148 R CB -0.282 30.043 30.300 0.041 0.000 0.862 148 R HN 0.561 nan 8.270 nan 0.000 0.436 149 Q N 0.180 119.991 119.800 0.019 0.000 2.084 149 Q HA -0.179 4.160 4.340 -0.002 0.000 0.202 149 Q C 2.188 178.200 176.000 0.019 0.000 0.978 149 Q CA 1.674 57.488 55.803 0.018 0.000 0.844 149 Q CB -0.123 28.622 28.738 0.012 0.000 0.898 149 Q HN 0.439 nan 8.270 nan 0.000 0.426 150 I N 0.802 121.383 120.570 0.017 0.000 2.226 150 I HA -0.271 3.898 4.170 -0.002 0.000 0.245 150 I C 2.462 178.592 176.117 0.022 0.000 1.100 150 I CA 0.969 62.279 61.300 0.016 0.000 1.374 150 I CB -0.424 37.581 38.000 0.009 0.000 1.057 150 I HN 0.139 nan 8.210 nan 0.000 0.413 151 A N 0.317 123.154 122.820 0.029 0.000 1.933 151 A HA -0.148 4.171 4.320 -0.002 0.000 0.218 151 A C 2.439 180.039 177.584 0.026 0.000 1.175 151 A CA 1.685 53.744 52.037 0.036 0.000 0.628 151 A CB -0.893 18.135 19.000 0.046 0.000 0.814 151 A HN 0.253 nan 8.150 nan 0.000 0.444 152 V N 0.458 120.386 119.914 0.024 0.000 2.358 152 V HA -0.125 3.994 4.120 -0.002 0.000 0.246 152 V C 1.360 177.470 176.094 0.028 0.000 1.047 152 V CA 1.303 63.618 62.300 0.026 0.000 1.035 152 V CB -0.600 31.242 31.823 0.031 0.000 0.658 152 V HN 0.384 nan 8.190 nan 0.000 0.452 156 I N 0.559 121.137 120.570 0.012 0.000 2.500 156 I HA 0.259 4.428 4.170 -0.002 0.000 0.252 156 I C 0.664 176.782 176.117 0.002 0.000 1.142 156 I CA 1.178 62.481 61.300 0.006 0.000 1.451 156 I CB 0.125 38.134 38.000 0.015 0.000 1.093 156 I HN 0.048 nan 8.210 nan 0.000 0.430 157 I N -0.405 120.167 120.570 0.004 0.000 2.545 157 I HA 0.094 4.264 4.170 -0.002 0.000 0.292 157 I C 1.289 177.405 176.117 -0.001 0.000 1.040 157 I CA -0.274 61.018 61.300 -0.014 0.000 1.068 157 I CB 2.164 40.150 38.000 -0.024 0.000 1.251 157 I HN -0.037 nan 8.210 nan 0.000 0.424 158 S N 3.973 119.672 115.700 -0.001 0.000 2.387 158 S HA -0.042 4.427 4.470 -0.002 0.000 0.226 158 S C 0.507 175.211 174.600 0.173 0.000 1.026 158 S CA 0.829 59.086 58.200 0.094 0.000 0.972 158 S CB -0.243 63.061 63.200 0.172 0.000 0.814 158 S HN 0.821 nan 8.310 nan 0.000 0.477 159 H N -1.519 117.557 119.070 0.010 0.000 2.967 159 H HA 0.443 4.998 4.556 -0.002 0.000 0.318 159 H C -0.385 174.953 175.328 0.016 0.000 1.375 159 H CA -0.672 55.383 56.048 0.012 0.000 1.132 159 H CB -0.055 29.712 29.762 0.008 0.000 1.848 159 H HN -0.074 nan 8.280 nan 0.000 0.524 160 N N 0.447 119.173 118.700 0.045 0.000 2.069 160 N HA -0.168 4.571 4.740 -0.002 0.000 0.191 160 N C 1.562 177.035 175.510 -0.063 0.000 1.031 160 N CA 2.427 55.475 53.050 -0.002 0.000 0.852 160 N CB -0.291 38.225 38.487 0.048 0.000 1.018 160 N HN 0.656 nan 8.380 nan 0.000 0.423 161 S N -0.787 114.888 115.700 -0.042 0.000 2.671 161 S HA 0.462 4.931 4.470 -0.002 0.000 0.220 161 S C 0.679 175.172 174.600 -0.179 0.000 0.951 161 S CA -0.457 57.717 58.200 -0.044 0.000 0.932 161 S CB -0.240 63.002 63.200 0.070 0.000 0.777 161 S HN 0.356 nan 8.310 nan 0.000 0.508 162 A N 1.155 123.664 122.820 -0.518 0.000 2.406 162 A HA 0.582 4.901 4.320 -0.002 0.000 0.243 162 A C 0.017 177.505 177.584 -0.159 0.000 1.082 162 A CA -0.393 51.360 52.037 -0.473 0.000 0.786 162 A CB 0.343 18.960 19.000 -0.638 0.000 1.029 162 A HN 0.440 nan 8.150 nan 0.000 0.495 163 V N 2.163 122.041 119.914 -0.059 0.000 2.347 163 V HA 0.396 4.515 4.120 -0.002 0.000 0.280 163 V C 0.863 176.974 176.094 0.028 0.000 1.021 163 V CA -0.001 62.319 62.300 0.032 0.000 0.847 163 V CB 1.025 32.922 31.823 0.123 0.000 0.990 163 V HN 1.151 nan 8.190 nan 0.000 0.444 164 T N 0.633 115.200 114.554 0.021 0.000 2.788 164 T HA 0.192 4.541 4.350 -0.002 0.000 0.287 164 T C 1.109 175.835 174.700 0.043 0.000 1.007 164 T CA 0.083 62.188 62.100 0.008 0.000 1.005 164 T CB 1.229 70.092 68.868 -0.008 0.000 1.012 164 T HN 0.753 nan 8.240 nan 0.000 0.530 165 E N 0.544 120.756 120.200 0.019 0.000 2.058 165 E HA -0.170 4.179 4.350 -0.002 0.000 0.194 165 E C 2.328 178.972 176.600 0.073 0.000 0.997 165 E CA 1.226 57.648 56.400 0.037 0.000 0.801 165 E CB -0.614 29.086 29.700 -0.000 0.000 0.746 165 E HN 0.810 nan 8.360 nan 0.000 0.450 166 A N 0.919 123.753 122.820 0.024 0.000 1.902 166 A HA -0.227 4.092 4.320 -0.002 0.000 0.217 166 A C 1.915 179.486 177.584 -0.022 0.000 1.181 166 A CA 1.726 53.765 52.037 0.004 0.000 0.623 166 A CB -0.508 18.474 19.000 -0.029 0.000 0.818 166 A HN 0.343 nan 8.150 nan 0.000 0.443 167 E N -1.458 118.704 120.200 -0.062 0.000 2.077 167 E HA -0.160 4.189 4.350 -0.002 0.000 0.193 167 E C 1.737 178.272 176.600 -0.109 0.000 0.989 167 E CA 1.261 57.526 56.400 -0.226 0.000 0.800 167 E CB -0.270 29.334 29.700 -0.160 0.000 0.746 167 E HN 0.686 nan 8.360 nan 0.000 0.452 168 F N 1.277 121.187 119.950 -0.067 0.000 2.171 168 F HA -0.185 4.342 4.527 -0.001 0.000 0.300 168 F C 2.200 177.998 175.800 -0.002 0.000 1.090 168 F CA 1.304 59.295 58.000 -0.016 0.000 1.293 168 F CB -0.148 38.848 39.000 -0.008 0.000 1.013 168 F HN -0.036 nan 8.300 nan 0.000 0.486 169 A N -1.071 121.864 122.820 0.193 0.000 1.978 169 A HA -0.286 4.033 4.320 -0.002 0.000 0.220 169 A C 2.209 179.829 177.584 0.061 0.000 1.170 169 A CA 1.879 53.993 52.037 0.128 0.000 0.636 169 A CB -1.331 17.736 19.000 0.111 0.000 0.810 169 A HN 0.672 nan 8.150 nan 0.000 0.448 170 H N -1.355 117.663 119.070 -0.086 0.000 2.547 170 H HA 0.146 4.701 4.556 -0.002 0.000 0.272 170 H C 1.430 176.759 175.328 0.001 0.000 0.989 170 H CA 1.197 57.204 56.048 -0.069 0.000 1.214 170 H CB 0.064 29.727 29.762 -0.166 0.000 1.389 170 H HN 0.555 nan 8.280 nan 0.000 0.577 171 G N 0.212 108.920 108.800 -0.154 0.000 2.205 171 G HA2 -0.181 3.778 3.960 -0.002 0.000 0.180 171 G HA3 -0.181 3.778 3.960 -0.002 0.000 0.180 171 G C -0.297 174.423 174.900 -0.299 0.000 1.004 171 G CA -0.183 44.810 45.100 -0.177 0.000 0.670 171 G HN 0.570 nan 8.290 nan 0.000 0.496 172 H N 0.699 119.475 119.070 -0.490 0.000 2.848 172 H HA 0.298 4.853 4.556 -0.002 0.000 0.341 172 H C 1.140 176.271 175.328 -0.328 0.000 1.060 172 H CA -0.191 55.599 56.048 -0.430 0.000 1.444 172 H CB 0.814 30.438 29.762 -0.230 0.000 1.446 172 H HN 0.022 nan 8.280 nan 0.000 0.583 173 R N 1.879 122.299 120.500 -0.134 0.000 2.404 173 R HA 0.137 4.476 4.340 -0.002 0.000 0.237 173 R C 0.151 176.423 176.300 -0.048 0.000 0.907 173 R CA 0.229 56.298 56.100 -0.052 0.000 1.063 173 R CB -0.168 30.101 30.300 -0.050 0.000 1.134 173 R HN 0.639 nan 8.270 nan 0.000 0.529 174 C N -2.661 116.555 119.300 -0.140 0.000 3.295 174 C HA 0.697 5.156 4.460 -0.002 0.000 0.341 174 C C -0.840 174.002 174.990 -0.247 0.000 1.418 174 C CA -0.758 58.126 59.018 -0.225 0.000 1.240 174 C CB 1.880 29.358 27.740 -0.436 0.000 1.562 174 C HN 0.143 nan 8.230 nan 0.000 0.457 175 T N 1.775 116.192 114.554 -0.230 0.000 2.963 175 T HA 0.467 4.816 4.350 -0.002 0.000 0.328 175 T C -1.018 173.612 174.700 -0.116 0.000 1.048 175 T CA 0.092 62.116 62.100 -0.127 0.000 1.033 175 T CB -0.011 68.833 68.868 -0.039 0.000 1.010 175 T HN 0.564 nan 8.240 nan 0.000 0.469 176 Y N 1.899 122.182 120.300 -0.028 0.000 2.379 176 Y HA 0.557 5.106 4.550 -0.001 0.000 0.337 176 Y C 0.813 176.717 175.900 0.008 0.000 1.238 176 Y CA -0.183 57.912 58.100 -0.008 0.000 1.405 176 Y CB 0.611 39.063 38.460 -0.014 0.000 1.310 176 Y HN 0.759 nan 8.280 nan 0.000 0.569 177 A N 1.606 124.564 122.820 0.230 0.000 2.437 177 A HA 0.517 4.836 4.320 -0.002 0.000 0.292 177 A C 0.493 178.148 177.584 0.119 0.000 1.173 177 A CA -0.774 51.346 52.037 0.140 0.000 0.785 177 A CB 0.631 19.689 19.000 0.096 0.000 1.351 177 A HN 0.833 nan 8.150 nan 0.000 0.431 178 L N 0.279 121.546 121.223 0.074 0.000 2.079 178 L HA -0.205 4.134 4.340 -0.002 0.000 0.210 178 L C 2.341 179.230 176.870 0.032 0.000 1.081 178 L CA 2.033 56.896 54.840 0.039 0.000 0.752 178 L CB -0.441 41.632 42.059 0.023 0.000 0.896 178 L HN 0.977 nan 8.230 nan 0.000 0.433 179 D N -0.965 119.464 120.400 0.047 0.000 2.097 179 D HA -0.206 4.434 4.640 -0.002 0.000 0.195 179 D C 1.922 178.259 176.300 0.062 0.000 0.989 179 D CA 2.152 56.176 54.000 0.040 0.000 0.827 179 D CB -0.818 40.004 40.800 0.037 0.000 0.966 179 D HN 0.392 nan 8.370 nan 0.000 0.456 180 T N -1.282 113.343 114.554 0.118 0.000 2.942 180 T HA -0.032 4.317 4.350 -0.002 0.000 0.265 180 T C 2.104 176.951 174.700 0.245 0.000 1.062 180 T CA 0.561 62.774 62.100 0.188 0.000 1.139 180 T CB -0.502 68.495 68.868 0.214 0.000 0.883 180 T HN 0.069 nan 8.240 nan 0.000 0.468 181 L N 1.694 123.004 121.223 0.144 0.000 2.056 181 L HA 0.130 4.470 4.340 -0.002 0.000 0.207 181 L C 2.627 179.423 176.870 -0.124 0.000 1.078 181 L CA 1.940 56.664 54.840 -0.193 0.000 0.749 181 L CB -0.787 41.093 42.059 -0.298 0.000 0.901 181 L HN 0.393 nan 8.230 nan 0.000 0.433 182 E N -0.776 119.388 120.200 -0.060 0.000 2.106 182 E HA -0.266 4.083 4.350 -0.002 0.000 0.192 182 E C 2.406 178.981 176.600 -0.040 0.000 0.984 182 E CA 0.841 57.203 56.400 -0.064 0.000 0.806 182 E CB -0.164 29.501 29.700 -0.059 0.000 0.750 182 E HN 0.405 nan 8.360 nan 0.000 0.458 183 R N 0.482 120.980 120.500 -0.004 0.000 2.080 183 R HA -0.196 4.143 4.340 -0.002 0.000 0.236 183 R C 1.500 177.807 176.300 0.012 0.000 1.137 183 R CA 2.211 58.319 56.100 0.013 0.000 0.943 183 R CB -0.259 30.066 30.300 0.042 0.000 0.846 183 R HN 0.190 nan 8.270 nan 0.000 0.431 184 D N 0.086 120.505 120.400 0.032 0.000 2.144 184 D HA -0.096 4.543 4.640 -0.002 0.000 0.199 184 D C 1.735 178.021 176.300 -0.025 0.000 0.984 184 D CA 1.467 55.485 54.000 0.029 0.000 0.834 184 D CB -0.268 40.586 40.800 0.089 0.000 0.955 184 D HN 0.415 nan 8.370 nan 0.000 0.465 185 A N 0.408 123.191 122.820 -0.063 0.000 1.877 185 A HA -0.164 4.155 4.320 -0.002 0.000 0.216 185 A C 2.420 179.968 177.584 -0.059 0.000 1.186 185 A CA 1.908 53.900 52.037 -0.075 0.000 0.620 185 A CB -0.675 18.266 19.000 -0.099 0.000 0.822 185 A HN 0.162 nan 8.150 nan 0.000 0.443 186 S N -0.384 115.285 115.700 -0.051 0.000 2.359 186 S HA -0.189 4.280 4.470 -0.002 0.000 0.224 186 S C 2.039 176.619 174.600 -0.034 0.000 1.035 186 S CA 1.565 59.739 58.200 -0.044 0.000 1.018 186 S CB -0.349 62.829 63.200 -0.037 0.000 0.876 186 S HN 0.602 nan 8.310 nan 0.000 0.448 187 R N 0.994 121.480 120.500 -0.024 0.000 2.152 187 R HA 0.031 4.370 4.340 -0.002 0.000 0.232 187 R C 2.231 178.516 176.300 -0.025 0.000 1.117 187 R CA 1.091 57.181 56.100 -0.018 0.000 0.981 187 R CB -0.330 29.968 30.300 -0.003 0.000 0.870 187 R HN 0.393 nan 8.270 nan 0.000 0.451 188 A N -0.153 122.647 122.820 -0.034 0.000 2.206 188 A HA 0.179 4.498 4.320 -0.002 0.000 0.211 188 A C 1.484 179.037 177.584 -0.052 0.000 1.158 188 A CA 0.913 52.923 52.037 -0.045 0.000 0.761 188 A CB -0.003 18.965 19.000 -0.053 0.000 0.801 188 A HN 0.445 nan 8.150 nan 0.000 0.473 189 G N -1.624 107.147 108.800 -0.047 0.000 2.157 189 G HA2 -0.187 3.772 3.960 -0.002 0.000 0.239 189 G HA3 -0.187 3.772 3.960 -0.002 0.000 0.239 189 G C 0.095 174.964 174.900 -0.051 0.000 0.982 189 G CA 0.153 45.225 45.100 -0.047 0.000 0.650 189 G HN 0.397 nan 8.290 nan 0.000 0.527 190 L N 0.476 121.664 121.223 -0.058 0.000 2.436 190 L HA 0.409 4.748 4.340 -0.002 0.000 0.265 190 L C 0.987 177.816 176.870 -0.068 0.000 1.168 190 L CA -0.277 54.524 54.840 -0.065 0.000 0.815 190 L CB 0.717 42.731 42.059 -0.076 0.000 1.109 190 L HN 0.190 nan 8.230 nan 0.000 0.462 191 Q N 1.745 121.502 119.800 -0.072 0.000 2.331 191 Q HA 0.296 4.635 4.340 -0.002 0.000 0.257 191 Q C -1.024 174.915 176.000 -0.101 0.000 0.957 191 Q CA -0.580 55.177 55.803 -0.076 0.000 0.923 191 Q CB 1.932 30.632 28.738 -0.064 0.000 1.212 191 Q HN 0.354 nan 8.270 nan 0.000 0.443 192 V N 3.191 123.039 119.914 -0.110 0.000 2.427 192 V HA 0.024 4.143 4.120 -0.002 0.000 0.268 192 V C 1.326 177.328 176.094 -0.153 0.000 1.046 192 V CA 0.453 62.667 62.300 -0.143 0.000 0.970 192 V CB 0.701 32.441 31.823 -0.138 0.000 1.001 192 V HN 0.950 nan 8.190 nan 0.000 0.476 193 T N 1.411 115.861 114.554 -0.172 0.000 3.034 193 T HA 0.200 4.549 4.350 -0.002 0.000 0.248 193 T C 0.138 174.755 174.700 -0.139 0.000 1.040 193 T CA 0.327 62.350 62.100 -0.128 0.000 1.107 193 T CB 0.136 68.958 68.868 -0.077 0.000 0.932 193 T HN 0.357 nan 8.240 nan 0.000 0.474 194 Y N 0.698 120.785 120.300 -0.357 0.000 2.504 194 Y HA 0.669 5.218 4.550 -0.002 0.000 0.344 194 Y C -0.669 174.983 175.900 -0.414 0.000 1.023 194 Y CA -1.349 56.524 58.100 -0.379 0.000 1.020 194 Y CB 1.987 40.136 38.460 -0.519 0.000 1.282 194 Y HN -0.014 nan 8.280 nan 0.000 0.454 195 R N 2.048 122.386 120.500 -0.269 0.000 2.534 195 R HA 0.790 5.129 4.340 -0.002 0.000 0.301 195 R C -1.000 175.249 176.300 -0.084 0.000 0.961 195 R CA -0.651 55.330 56.100 -0.199 0.000 0.871 195 R CB 2.156 32.356 30.300 -0.167 0.000 1.170 195 R HN 0.591 nan 8.270 nan 0.000 0.446 196 S N 0.418 116.090 115.700 -0.046 0.000 2.727 196 S HA 0.826 5.295 4.470 -0.002 0.000 0.278 196 S C -1.371 173.337 174.600 0.179 0.000 1.186 196 S CA -0.505 57.753 58.200 0.096 0.000 0.836 196 S CB 1.781 65.094 63.200 0.189 0.000 1.186 196 S HN 0.702 nan 8.310 nan 0.000 0.499 197 G N 0.479 109.401 108.800 0.202 0.000 2.612 197 G HA2 0.716 4.675 3.960 -0.002 0.000 0.298 197 G HA3 0.716 4.675 3.960 -0.002 0.000 0.298 197 G C -1.728 173.305 174.900 0.221 0.000 1.336 197 G CA -0.593 44.635 45.100 0.212 0.000 0.953 197 G HN 0.687 nan 8.290 nan 0.000 0.482 198 I N 1.120 121.842 120.570 0.254 0.000 2.420 198 I HA 0.433 4.602 4.170 -0.002 0.000 0.282 198 I C -0.823 175.502 176.117 0.347 0.000 1.019 198 I CA -0.430 61.041 61.300 0.285 0.000 1.130 198 I CB 1.203 39.379 38.000 0.294 0.000 1.262 198 I HN 0.583 nan 8.210 nan 0.000 0.454 199 F N 6.744 126.746 119.950 0.087 0.000 2.158 199 F HA -0.231 4.295 4.527 -0.002 0.000 0.514 199 F C -0.962 174.933 175.800 0.159 0.000 1.280 199 F CA -0.372 57.675 58.000 0.078 0.000 1.650 199 F CB -0.385 38.675 39.000 0.100 0.000 2.635 199 F HN 0.406 nan 8.300 nan 0.000 0.725 200 F N 7.875 127.567 119.950 -0.431 0.000 2.519 200 F HA 0.287 4.813 4.527 -0.001 0.000 0.375 200 F C 0.346 176.087 175.800 -0.098 0.000 1.084 200 F CA 0.297 58.171 58.000 -0.210 0.000 1.147 200 F CB 0.230 39.090 39.000 -0.233 0.000 1.088 200 F HN 0.368 nan 8.300 nan 0.000 0.555 201 K N 5.314 125.794 120.400 0.133 0.000 2.425 201 K HA 0.621 4.940 4.320 -0.002 0.000 0.259 201 K C -0.254 176.522 176.600 0.292 0.000 0.978 201 K CA -0.250 56.324 56.287 0.477 0.000 0.883 201 K CB 1.180 33.980 32.500 0.501 0.000 1.110 201 K HN 0.689 nan 8.250 nan 0.000 0.436 202 A N 5.415 128.462 122.820 0.378 0.000 2.469 202 A HA 0.306 4.626 4.320 -0.002 0.000 0.245 202 A C -0.123 177.470 177.584 0.016 0.000 1.221 202 A CA -0.211 51.935 52.037 0.181 0.000 0.946 202 A CB 0.337 19.477 19.000 0.234 0.000 1.049 202 A HN 0.572 nan 8.150 nan 0.000 0.529 203 L N -0.155 121.022 121.223 -0.076 0.000 2.333 203 L HA 0.733 5.072 4.340 -0.002 0.000 0.269 203 L C 0.503 177.190 176.870 -0.304 0.000 1.010 203 L CA -0.989 53.578 54.840 -0.455 0.000 0.818 203 L CB 1.846 43.178 42.059 -1.212 0.000 1.306 203 L HN 0.160 nan 8.230 nan 0.000 0.430 204 A N 1.115 123.710 122.820 -0.374 0.000 2.313 204 A HA 0.231 4.551 4.320 -0.002 0.000 0.261 204 A C 0.762 178.224 177.584 -0.205 0.000 1.090 204 A CA -0.345 51.565 52.037 -0.211 0.000 0.807 204 A CB 0.188 19.089 19.000 -0.165 0.000 1.055 204 A HN 0.853 nan 8.150 nan 0.000 0.492 205 N N 0.190 118.884 118.700 -0.011 0.000 2.061 205 N HA -0.226 4.513 4.740 -0.002 0.000 0.193 205 N C 1.313 176.861 175.510 0.063 0.000 1.030 205 N CA 2.275 55.353 53.050 0.045 0.000 0.856 205 N CB -0.783 37.773 38.487 0.116 0.000 1.023 205 N HN 0.821 nan 8.380 nan 0.000 0.424 206 F N 0.946 120.910 119.950 0.023 0.000 2.216 206 F HA -0.088 4.438 4.527 -0.001 0.000 0.300 206 F C 1.888 177.681 175.800 -0.012 0.000 1.085 206 F CA 1.014 59.019 58.000 0.007 0.000 1.326 206 F CB -0.731 38.262 39.000 -0.012 0.000 1.027 206 F HN 0.032 nan 8.300 nan 0.000 0.497 207 Q N -0.435 118.817 119.800 -0.913 0.000 2.096 207 Q HA -0.103 4.236 4.340 -0.002 0.000 0.197 207 Q C 2.038 177.821 176.000 -0.363 0.000 0.964 207 Q CA 1.739 57.114 55.803 -0.713 0.000 0.838 207 Q CB -0.570 27.612 28.738 -0.927 0.000 0.906 207 Q HN 0.602 nan 8.270 nan 0.000 0.444 208 W N 1.806 122.944 121.300 -0.271 0.000 2.335 208 W HA -0.212 4.447 4.660 -0.002 0.000 0.311 208 W C 1.740 178.243 176.519 -0.026 0.000 1.213 208 W CA 0.911 58.175 57.345 -0.134 0.000 1.274 208 W CB -0.128 29.184 29.460 -0.246 0.000 1.148 208 W HN 0.172 nan 8.180 nan 0.000 0.498 209 D N -0.457 120.077 120.400 0.223 0.000 2.144 209 D HA -0.185 4.454 4.640 -0.002 0.000 0.199 209 D C 1.972 178.341 176.300 0.115 0.000 0.984 209 D CA 1.407 55.509 54.000 0.170 0.000 0.834 209 D CB -0.630 40.255 40.800 0.142 0.000 0.955 209 D HN 0.356 nan 8.370 nan 0.000 0.465 210 Q N 0.050 119.895 119.800 0.075 0.000 2.016 210 Q HA -0.016 4.323 4.340 -0.002 0.000 0.200 210 Q C 2.407 178.430 176.000 0.038 0.000 0.978 210 Q CA 0.580 56.412 55.803 0.049 0.000 0.833 210 Q CB 0.041 28.796 28.738 0.029 0.000 0.895 210 Q HN 0.292 nan 8.270 nan 0.000 0.427 211 I N 0.569 121.149 120.570 0.016 0.000 2.546 211 I HA -0.207 3.962 4.170 -0.002 0.000 0.255 211 I C 1.620 177.790 176.117 0.088 0.000 1.163 211 I CA 0.707 62.013 61.300 0.011 0.000 1.457 211 I CB 0.201 38.153 38.000 -0.079 0.000 1.092 211 I HN 0.214 nan 8.210 nan 0.000 0.434 212 L N 0.117 121.437 121.223 0.161 0.000 2.362 212 L HA -0.162 4.177 4.340 -0.002 0.000 0.219 212 L C 2.059 178.996 176.870 0.112 0.000 1.134 212 L CA 0.856 55.804 54.840 0.180 0.000 0.807 212 L CB -0.356 41.838 42.059 0.224 0.000 0.927 212 L HN 0.305 nan 8.230 nan 0.000 0.447 213 Q N -0.715 119.136 119.800 0.085 0.000 2.444 213 Q HA -0.007 4.332 4.340 -0.002 0.000 0.206 213 Q C 0.916 176.943 176.000 0.046 0.000 0.948 213 Q CA 0.573 56.412 55.803 0.059 0.000 0.946 213 Q CB 0.132 28.900 28.738 0.051 0.000 1.027 213 Q HN 0.545 nan 8.270 nan 0.000 0.513 214 T N -4.392 110.190 114.554 0.046 0.000 2.889 214 T HA 0.436 4.785 4.350 -0.002 0.000 0.278 214 T C 0.389 175.112 174.700 0.038 0.000 0.995 214 T CA -0.112 62.007 62.100 0.031 0.000 0.966 214 T CB 1.366 70.242 68.868 0.014 0.000 1.237 214 T HN 0.016 nan 8.240 nan 0.000 0.591 215 D N -0.574 119.841 120.400 0.026 0.000 2.463 215 D HA 0.420 5.059 4.640 -0.002 0.000 0.224 215 D C 1.642 177.950 176.300 0.014 0.000 1.174 215 D CA -0.245 53.772 54.000 0.028 0.000 0.829 215 D CB -0.683 40.132 40.800 0.024 0.000 0.993 215 D HN 0.647 nan 8.370 nan 0.000 0.497 216 I N -0.349 120.220 120.570 -0.003 0.000 2.252 216 I HA 0.032 4.201 4.170 -0.002 0.000 0.245 216 I C 0.854 176.931 176.117 -0.067 0.000 1.102 216 I CA 0.823 62.099 61.300 -0.040 0.000 1.385 216 I CB 0.146 38.107 38.000 -0.066 0.000 1.064 216 I HN 0.225 nan 8.210 nan 0.000 0.414 217 L N 0.471 121.673 121.223 -0.035 0.000 2.317 217 L HA 0.339 4.678 4.340 -0.002 0.000 0.281 217 L C 0.298 177.232 176.870 0.107 0.000 1.024 217 L CA -0.560 54.262 54.840 -0.030 0.000 0.810 217 L CB 1.616 43.697 42.059 0.036 0.000 1.240 217 L HN 0.124 nan 8.230 nan 0.000 0.427 218 S N 0.770 116.567 115.700 0.162 0.000 2.713 218 S HA 0.274 4.743 4.470 -0.002 0.000 0.283 218 S C 0.716 175.468 174.600 0.253 0.000 1.161 218 S CA -0.670 57.640 58.200 0.183 0.000 0.999 218 S CB 1.755 65.050 63.200 0.159 0.000 1.039 218 S HN 0.749 nan 8.310 nan 0.000 0.548 219 K N 0.389 120.905 120.400 0.193 0.000 2.148 219 K HA -0.073 4.246 4.320 -0.002 0.000 0.204 219 K C 1.312 178.052 176.600 0.233 0.000 1.050 219 K CA 1.642 58.047 56.287 0.198 0.000 0.942 219 K CB -0.322 32.251 32.500 0.122 0.000 0.724 219 K HN 0.608 nan 8.250 nan 0.000 0.446 220 E N -0.084 120.239 120.200 0.204 0.000 2.152 220 E HA -0.147 4.202 4.350 -0.002 0.000 0.192 220 E C 1.601 178.328 176.600 0.211 0.000 0.983 220 E CA 1.083 57.593 56.400 0.184 0.000 0.818 220 E CB -0.359 29.426 29.700 0.141 0.000 0.758 220 E HN 0.458 nan 8.360 nan 0.000 0.467 221 Y N 1.003 121.395 120.300 0.153 0.000 2.145 221 Y HA -0.217 4.332 4.550 -0.002 0.000 0.286 221 Y C 1.704 177.734 175.900 0.217 0.000 1.145 221 Y CA 1.566 59.763 58.100 0.162 0.000 1.148 221 Y CB -0.133 38.435 38.460 0.180 0.000 0.981 221 Y HN -0.021 nan 8.280 nan 0.000 0.507 222 L N -0.252 121.225 121.223 0.423 0.000 2.017 222 L HA -0.243 4.096 4.340 -0.002 0.000 0.208 222 L C 2.157 179.243 176.870 0.359 0.000 1.073 222 L CA 1.546 56.690 54.840 0.507 0.000 0.745 222 L CB -0.718 41.714 42.059 0.620 0.000 0.894 222 L HN 0.204 nan 8.230 nan 0.000 0.432 223 D N 0.330 120.944 120.400 0.357 0.000 2.123 223 D HA -0.158 4.481 4.640 -0.002 0.000 0.196 223 D C 2.123 178.458 176.300 0.060 0.000 0.992 223 D CA 1.611 55.776 54.000 0.276 0.000 0.833 223 D CB -0.353 40.598 40.800 0.252 0.000 0.954 223 D HN 0.380 nan 8.370 nan 0.000 0.455 224 G N 0.173 108.954 108.800 -0.031 0.000 2.422 224 G HA2 -0.259 3.700 3.960 -0.002 0.000 0.218 224 G HA3 -0.259 3.700 3.960 -0.002 0.000 0.218 224 G C 1.930 176.659 174.900 -0.285 0.000 1.146 224 G CA 0.884 45.894 45.100 -0.151 0.000 0.769 224 G HN 0.320 nan 8.290 nan 0.000 0.547 225 C N -0.782 118.262 119.300 -0.427 0.000 2.425 225 C HA -0.003 4.456 4.460 -0.002 0.000 0.277 225 C C 2.371 177.038 174.990 -0.538 0.000 1.280 225 C CA 0.702 59.351 59.018 -0.615 0.000 1.744 225 C CB -1.031 26.065 27.740 -1.074 0.000 1.989 225 C HN 0.586 nan 8.230 nan 0.000 0.491 226 Y N 1.691 121.630 120.300 -0.602 0.000 2.163 226 Y HA -0.198 4.351 4.550 -0.002 0.000 0.288 226 Y C 2.527 178.285 175.900 -0.236 0.000 1.136 226 Y CA 1.800 59.583 58.100 -0.527 0.000 1.147 226 Y CB -0.634 37.218 38.460 -1.012 0.000 0.987 226 Y HN 0.383 nan 8.280 nan 0.000 0.509 227 Q N -0.355 119.306 119.800 -0.233 0.000 2.020 227 Q HA -0.208 4.131 4.340 -0.002 0.000 0.202 227 Q C 2.206 178.091 176.000 -0.191 0.000 0.982 227 Q CA 1.899 57.579 55.803 -0.205 0.000 0.838 227 Q CB -0.448 28.255 28.738 -0.058 0.000 0.899 227 Q HN 0.477 nan 8.270 nan 0.000 0.423 228 L N 0.569 121.698 121.223 -0.156 0.000 2.083 228 L HA -0.051 4.288 4.340 -0.002 0.000 0.209 228 L C 2.119 179.039 176.870 0.084 0.000 1.083 228 L CA 1.984 56.783 54.840 -0.067 0.000 0.752 228 L CB -0.941 41.010 42.059 -0.179 0.000 0.899 228 L HN 0.234 nan 8.230 nan 0.000 0.433 229 G N -1.444 107.378 108.800 0.035 0.000 2.469 229 G HA2 -0.309 3.650 3.960 -0.002 0.000 0.220 229 G HA3 -0.309 3.650 3.960 -0.002 0.000 0.220 229 G C 1.456 176.388 174.900 0.054 0.000 1.136 229 G CA 0.798 45.978 45.100 0.134 0.000 0.759 229 G HN 0.539 nan 8.290 nan 0.000 0.562 230 Q N -0.389 119.352 119.800 -0.098 0.000 2.224 230 Q HA -0.081 4.258 4.340 -0.002 0.000 0.203 230 Q C 2.562 178.528 176.000 -0.056 0.000 0.970 230 Q CA 1.037 56.790 55.803 -0.084 0.000 0.865 230 Q CB -0.053 28.592 28.738 -0.156 0.000 0.922 230 Q HN 0.617 nan 8.270 nan 0.000 0.445 231 Q N -0.897 118.852 119.800 -0.085 0.000 2.424 231 Q HA -0.032 4.307 4.340 -0.002 0.000 0.204 231 Q C -0.320 175.387 176.000 -0.489 0.000 0.933 231 Q CA 0.528 56.169 55.803 -0.270 0.000 0.929 231 Q CB 0.573 29.115 28.738 -0.326 0.000 1.037 231 Q HN 0.354 nan 8.270 nan 0.000 0.511 232 Y N -1.004 119.350 120.300 0.091 0.000 2.490 232 Y HA 0.255 4.804 4.550 -0.002 0.000 0.346 232 Y C -1.989 173.946 175.900 0.059 0.000 1.023 232 Y CA -2.242 55.925 58.100 0.113 0.000 1.142 232 Y CB 1.022 39.638 38.460 0.260 0.000 1.126 232 Y HN 0.036 nan 8.280 nan 0.000 0.647 233 P HA -0.196 nan 4.420 nan 0.000 0.216 233 P C 1.327 178.679 177.300 0.085 0.000 1.150 233 P CA 1.667 64.825 63.100 0.097 0.000 0.843 233 P CB 0.480 32.219 31.700 0.065 0.000 0.787 234 D N -1.112 119.338 120.400 0.083 0.000 2.309 234 D HA -0.098 4.541 4.640 -0.002 0.000 0.212 234 D C 1.364 177.673 176.300 0.015 0.000 0.968 234 D CA 0.811 54.846 54.000 0.058 0.000 0.882 234 D CB -0.435 40.403 40.800 0.064 0.000 0.918 234 D HN 0.123 nan 8.370 nan 0.000 0.503 235 L N -0.399 120.800 121.223 -0.039 0.000 2.728 235 L HA 0.248 4.587 4.340 -0.002 0.000 0.238 235 L C 0.367 177.034 176.870 -0.337 0.000 1.143 235 L CA -0.459 54.237 54.840 -0.241 0.000 0.937 235 L CB 0.395 42.179 42.059 -0.458 0.000 1.225 235 L HN 0.051 nan 8.230 nan 0.000 0.507 236 C N 0.063 119.294 119.300 -0.115 0.000 2.580 236 C HA 0.355 4.814 4.460 -0.002 0.000 0.371 236 C C 2.253 177.311 174.990 0.113 0.000 1.308 236 C CA 0.085 59.105 59.018 0.002 0.000 2.428 236 C CB 1.434 29.239 27.740 0.108 0.000 2.529 236 C HN 0.594 nan 8.230 nan 0.000 0.657 237 A N 1.795 124.770 122.820 0.259 0.000 1.883 237 A HA -0.024 4.295 4.320 -0.002 0.000 0.217 237 A C 1.072 178.821 177.584 0.276 0.000 1.186 237 A CA 1.790 54.022 52.037 0.326 0.000 0.624 237 A CB -0.317 18.976 19.000 0.489 0.000 0.822 237 A HN 0.787 nan 8.150 nan 0.000 0.444 238 S N -1.569 114.301 115.700 0.284 0.000 2.568 238 S HA 0.644 5.113 4.470 -0.002 0.000 0.293 238 S C -0.454 174.298 174.600 0.253 0.000 1.089 238 S CA -0.436 57.935 58.200 0.285 0.000 0.945 238 S CB 1.652 65.090 63.200 0.397 0.000 1.077 238 S HN 0.525 nan 8.310 nan 0.000 0.485 239 I N -0.233 120.476 120.570 0.231 0.000 2.648 239 I HA 0.807 4.976 4.170 -0.002 0.000 0.304 239 I C -1.290 175.017 176.117 0.317 0.000 1.009 239 I CA -0.849 60.589 61.300 0.229 0.000 1.114 239 I CB 1.453 39.539 38.000 0.144 0.000 1.293 239 I HN 0.523 nan 8.210 nan 0.000 0.449 240 F N 6.061 126.083 119.950 0.120 0.000 2.579 240 F HA 0.635 5.161 4.527 -0.002 0.000 0.325 240 F C -1.939 173.894 175.800 0.055 0.000 1.162 240 F CA -1.537 56.548 58.000 0.142 0.000 0.946 240 F CB 1.424 40.577 39.000 0.254 0.000 1.211 240 F HN 0.367 nan 8.300 nan 0.000 0.447 241 L N 7.016 128.243 121.223 0.006 0.000 2.296 241 L HA 0.463 4.802 4.340 -0.002 0.000 0.286 241 L C -0.869 175.762 176.870 -0.399 0.000 1.023 241 L CA -1.181 53.491 54.840 -0.280 0.000 0.812 241 L CB 1.736 43.700 42.059 -0.158 0.000 1.223 241 L HN 0.577 nan 8.230 nan 0.000 0.421 242 L N 3.961 124.768 121.223 -0.693 0.000 2.265 242 L HA 0.446 4.785 4.340 -0.002 0.000 0.288 242 L C -0.555 176.062 176.870 -0.421 0.000 1.058 242 L CA 0.320 54.766 54.840 -0.655 0.000 0.809 242 L CB 0.776 42.244 42.059 -0.985 0.000 1.179 242 L HN 0.650 nan 8.230 nan 0.000 0.429 243 C N 3.544 122.639 119.300 -0.342 0.000 2.614 243 C HA 0.703 5.162 4.460 -0.002 0.000 0.320 243 C C -0.062 174.813 174.990 -0.192 0.000 1.200 243 C CA -0.819 58.064 59.018 -0.224 0.000 1.700 243 C CB 1.666 29.308 27.740 -0.164 0.000 2.275 243 C HN 0.820 nan 8.230 nan 0.000 0.492 244 E N 0.110 120.232 120.200 -0.130 0.000 2.378 244 E HA 0.347 4.696 4.350 -0.002 0.000 0.265 244 E C -1.080 175.484 176.600 -0.060 0.000 0.932 244 E CA -0.886 55.463 56.400 -0.086 0.000 0.795 244 E CB 1.633 31.292 29.700 -0.069 0.000 1.296 244 E HN 0.521 nan 8.360 nan 0.000 0.438 245 K N 0.501 120.880 120.400 -0.035 0.000 2.401 245 K HA 0.259 4.578 4.320 -0.002 0.000 0.278 245 K C -0.310 176.272 176.600 -0.031 0.000 1.018 245 K CA 0.018 56.288 56.287 -0.027 0.000 0.981 245 K CB 0.521 33.016 32.500 -0.008 0.000 0.933 245 K HN 0.601 nan 8.250 nan 0.000 0.477 246 G N 3.542 112.320 108.800 -0.036 0.000 2.489 246 G HA2 0.461 4.420 3.960 -0.002 0.000 0.327 246 G HA3 0.461 4.420 3.960 -0.002 0.000 0.327 246 G C -0.616 174.266 174.900 -0.030 0.000 1.189 246 G CA -0.971 44.109 45.100 -0.034 0.000 0.962 246 G HN 0.633 nan 8.290 nan 0.000 0.486 247 I N 1.298 121.852 120.570 -0.026 0.000 2.396 247 I HA 0.168 4.337 4.170 -0.002 0.000 0.289 247 I C -0.210 175.891 176.117 -0.027 0.000 1.056 247 I CA -0.380 60.906 61.300 -0.023 0.000 1.365 247 I CB 1.253 39.242 38.000 -0.018 0.000 1.407 247 I HN 0.345 nan 8.210 nan 0.000 0.509 248 N N 6.366 125.049 118.700 -0.029 0.000 2.352 248 N HA 0.380 5.119 4.740 -0.002 0.000 0.291 248 N C -1.305 174.189 175.510 -0.028 0.000 1.040 248 N CA -0.513 52.518 53.050 -0.031 0.000 0.864 248 N CB 1.653 40.117 38.487 -0.039 0.000 1.440 248 N HN 0.520 nan 8.380 nan 0.000 0.483 249 Q N 0.000 119.786 119.800 -0.024 0.000 2.315 249 Q HA 0.000 4.339 4.340 -0.002 0.000 0.214 249 Q CA 0.000 55.790 55.803 -0.021 0.000 1.022 249 Q CB 0.000 28.728 28.738 -0.017 0.000 1.108 249 Q HN 0.000 nan 8.270 nan 0.000 0.481