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 1gp9_1_D DATA FIRST_RESID 39 DATA SEQUENCE VHEFKKSAKT TLIKIDPALK IKTKKVNTAD QcANRcTRNK GLPFTcKAFV DATA SEQUENCE FDKARKQcLW FPFNSMSSGV KKEFGHEFDL YENKDYIRNc IIGKGRSYKG DATA SEQUENCE TVSITKSGIK cQPWSSMIPH EHSFLPSSYR GKDLQENYcR NPRGEEGGPW DATA SEQUENCE cFTSNPEVRY EVcDIPQcSE 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 39 V HA 0.000 nan 4.120 nan 0.000 0.244 39 V C 0.000 176.171 176.094 0.128 0.000 1.182 39 V CA 0.000 62.243 62.300 -0.094 0.000 1.235 39 V CB 0.000 31.651 31.823 -0.286 0.000 1.184 40 H N 1.181 120.406 119.070 0.258 0.000 2.512 40 H HA 0.155 4.711 4.556 0.000 0.000 0.279 40 H C 1.950 177.419 175.328 0.234 0.000 0.999 40 H CA 1.200 57.380 56.048 0.221 0.000 1.283 40 H CB 0.329 30.178 29.762 0.144 0.000 1.421 40 H HN 0.651 nan 8.280 nan 0.000 0.554 41 E N 0.198 120.564 120.200 0.277 0.000 2.516 41 E HA -0.018 4.332 4.350 0.000 0.000 0.199 41 E C -0.661 175.838 176.600 -0.168 0.000 1.069 41 E CA 0.027 56.458 56.400 0.052 0.000 0.876 41 E CB 0.024 29.690 29.700 -0.056 0.000 0.843 41 E HN 0.069 nan 8.360 nan 0.000 0.530 42 F N 0.503 120.546 119.950 0.154 0.000 2.508 42 F HA 0.373 4.900 4.527 0.000 0.000 0.325 42 F C 0.147 176.040 175.800 0.155 0.000 1.090 42 F CA -1.163 56.933 58.000 0.160 0.000 0.945 42 F CB 1.453 40.583 39.000 0.217 0.000 1.156 42 F HN -0.321 nan 8.300 nan 0.000 0.463 43 K N 3.226 123.752 120.400 0.210 0.000 2.234 43 K HA 0.286 4.606 4.320 0.000 0.000 0.282 43 K C -0.611 176.044 176.600 0.091 0.000 1.039 43 K CA -0.547 55.812 56.287 0.120 0.000 0.928 43 K CB 0.881 33.354 32.500 -0.045 0.000 1.039 43 K HN 0.718 nan 8.250 nan 0.000 0.470 44 K N 2.009 122.440 120.400 0.051 0.000 2.123 44 K HA 0.242 4.562 4.320 0.000 0.000 0.259 44 K C -1.231 175.269 176.600 -0.166 0.000 0.960 44 K CA -0.590 55.568 56.287 -0.215 0.000 0.872 44 K CB 1.476 33.835 32.500 -0.235 0.000 1.079 44 K HN 0.479 nan 8.250 nan 0.000 0.440 45 S N 1.954 117.493 115.700 -0.268 0.000 2.664 45 S HA 0.360 4.830 4.470 0.000 0.000 0.262 45 S C -0.862 173.644 174.600 -0.156 0.000 1.229 45 S CA -0.723 57.392 58.200 -0.142 0.000 1.151 45 S CB 1.316 64.457 63.200 -0.098 0.000 1.054 45 S HN 0.755 nan 8.310 nan 0.000 0.483 46 A N 2.846 125.606 122.820 -0.100 0.000 2.498 46 A HA 0.444 4.764 4.320 0.000 0.000 0.239 46 A C 0.689 178.240 177.584 -0.055 0.000 1.068 46 A CA -0.012 51.983 52.037 -0.070 0.000 0.766 46 A CB -0.235 18.751 19.000 -0.024 0.000 1.003 46 A HN 0.900 nan 8.150 nan 0.000 0.497 47 K N -0.275 120.073 120.400 -0.086 0.000 3.077 47 K HA -0.154 4.166 4.320 0.000 0.000 0.264 47 K C -0.384 176.120 176.600 -0.160 0.000 1.008 47 K CA 1.358 57.517 56.287 -0.212 0.000 0.740 47 K CB -2.042 30.287 32.500 -0.286 0.000 1.273 47 K HN 0.721 nan 8.250 nan 0.000 0.477 48 T N -0.468 114.060 114.554 -0.044 0.000 2.916 48 T HA 0.430 4.780 4.350 0.000 0.000 0.298 48 T C -0.563 174.132 174.700 -0.009 0.000 1.031 48 T CA -0.556 61.535 62.100 -0.014 0.000 0.993 48 T CB 2.413 71.273 68.868 -0.013 0.000 1.045 48 T HN 0.179 nan 8.240 nan 0.000 0.454 49 T N 2.098 116.620 114.554 -0.053 0.000 2.864 49 T HA 0.827 5.177 4.350 0.000 0.000 0.289 49 T C -1.433 173.203 174.700 -0.107 0.000 1.082 49 T CA -0.658 61.348 62.100 -0.156 0.000 1.009 49 T CB 0.833 69.358 68.868 -0.572 0.000 1.234 49 T HN 0.392 nan 8.240 nan 0.000 0.526 50 L N 2.000 123.148 121.223 -0.126 0.000 2.333 50 L HA 0.678 5.018 4.340 0.000 0.000 0.269 50 L C -0.744 175.977 176.870 -0.248 0.000 1.010 50 L CA -1.093 53.634 54.840 -0.189 0.000 0.818 50 L CB 1.929 43.852 42.059 -0.227 0.000 1.306 50 L HN 0.538 nan 8.230 nan 0.000 0.430 51 I N 1.741 122.160 120.570 -0.251 0.000 2.436 51 I HA 0.299 4.469 4.170 0.000 0.000 0.289 51 I C -0.296 175.621 176.117 -0.333 0.000 1.010 51 I CA -0.730 60.430 61.300 -0.233 0.000 1.098 51 I CB 2.117 40.030 38.000 -0.145 0.000 1.266 51 I HN 0.472 nan 8.210 nan 0.000 0.434 52 K N 5.481 125.685 120.400 -0.325 0.000 2.297 52 K HA 0.377 4.697 4.320 0.000 0.000 0.286 52 K C 0.578 177.033 176.600 -0.242 0.000 1.053 52 K CA -0.081 55.980 56.287 -0.377 0.000 0.940 52 K CB 1.569 33.898 32.500 -0.285 0.000 1.019 52 K HN 0.560 nan 8.250 nan 0.000 0.475 53 I N 1.306 121.727 120.570 -0.249 0.000 2.512 53 I HA -0.128 4.042 4.170 0.000 0.000 0.247 53 I C 0.759 176.798 176.117 -0.129 0.000 1.094 53 I CA 0.691 61.893 61.300 -0.163 0.000 1.427 53 I CB 0.176 38.084 38.000 -0.154 0.000 1.149 53 I HN 0.627 nan 8.210 nan 0.000 0.438 54 D N 1.858 122.173 120.400 -0.143 0.000 2.540 54 D HA 0.162 4.803 4.640 0.000 0.000 0.251 54 D C -2.265 173.979 176.300 -0.094 0.000 1.159 54 D CA -1.672 52.269 54.000 -0.100 0.000 0.974 54 D CB 0.512 41.260 40.800 -0.085 0.000 0.996 54 D HN 0.077 nan 8.370 nan 0.000 0.512 55 P HA -0.050 nan 4.420 nan 0.000 0.272 55 P C 0.649 177.936 177.300 -0.022 0.000 1.424 55 P CA 0.435 63.506 63.100 -0.049 0.000 0.786 55 P CB -0.203 31.477 31.700 -0.032 0.000 1.661 56 A N -0.922 121.882 122.820 -0.028 0.000 2.169 56 A HA 0.121 4.441 4.320 0.000 0.000 0.210 56 A C 0.841 178.429 177.584 0.007 0.000 1.168 56 A CA 0.071 52.104 52.037 -0.006 0.000 0.813 56 A CB -0.261 18.732 19.000 -0.012 0.000 0.861 56 A HN 0.207 nan 8.150 nan 0.000 0.481 57 L N 0.805 122.027 121.223 -0.001 0.000 2.439 57 L HA 0.191 4.531 4.340 0.000 0.000 0.269 57 L C 0.135 177.029 176.870 0.040 0.000 1.179 57 L CA -0.063 54.792 54.840 0.025 0.000 0.828 57 L CB 0.568 42.662 42.059 0.059 0.000 1.106 57 L HN 0.145 nan 8.230 nan 0.000 0.467 58 K N 3.111 123.508 120.400 -0.006 0.000 2.110 58 K HA 0.684 5.004 4.320 0.000 0.000 0.263 58 K C -0.875 175.703 176.600 -0.038 0.000 0.975 58 K CA -0.436 55.874 56.287 0.038 0.000 0.895 58 K CB 1.732 34.334 32.500 0.170 0.000 1.060 58 K HN 0.408 nan 8.250 nan 0.000 0.448 59 I N 2.114 122.787 120.570 0.171 0.000 2.619 59 I HA 0.244 4.414 4.170 0.000 0.000 0.292 59 I C -0.913 175.412 176.117 0.347 0.000 1.100 59 I CA -1.034 60.419 61.300 0.256 0.000 1.043 59 I CB 2.251 40.435 38.000 0.307 0.000 1.239 59 I HN 0.391 nan 8.210 nan 0.000 0.420 60 K N 3.869 124.542 120.400 0.454 0.000 2.207 60 K HA 0.727 5.047 4.320 0.000 0.000 0.255 60 K C -0.753 176.098 176.600 0.418 0.000 0.941 60 K CA -0.319 56.230 56.287 0.437 0.000 0.825 60 K CB 1.747 34.522 32.500 0.458 0.000 1.119 60 K HN 0.692 nan 8.250 nan 0.000 0.430 61 T N 0.416 115.160 114.554 0.316 0.000 2.900 61 T HA 0.678 5.028 4.350 0.000 0.000 0.303 61 T C -1.353 173.486 174.700 0.232 0.000 1.142 61 T CA -0.850 61.350 62.100 0.166 0.000 1.007 61 T CB 1.363 70.254 68.868 0.038 0.000 1.156 61 T HN 0.596 nan 8.240 nan 0.000 0.490 62 K N 1.228 121.728 120.400 0.166 0.000 2.587 62 K HA 0.389 4.709 4.320 0.000 0.000 0.276 62 K C -1.373 175.267 176.600 0.067 0.000 0.956 62 K CA -0.894 55.493 56.287 0.167 0.000 0.857 62 K CB 1.916 34.594 32.500 0.296 0.000 1.431 62 K HN 0.672 nan 8.250 nan 0.000 0.420 63 K N 2.039 122.469 120.400 0.051 0.000 2.276 63 K HA 0.407 4.727 4.320 0.000 0.000 0.283 63 K C -0.815 175.816 176.600 0.052 0.000 1.044 63 K CA -0.624 55.675 56.287 0.021 0.000 0.944 63 K CB 1.568 34.075 32.500 0.011 0.000 1.012 63 K HN 0.266 nan 8.250 nan 0.000 0.472 64 V N 2.452 122.402 119.914 0.062 0.000 3.007 64 V HA 0.091 4.211 4.120 0.000 0.000 0.311 64 V C 0.687 176.868 176.094 0.144 0.000 1.120 64 V CA -0.936 61.426 62.300 0.103 0.000 0.980 64 V CB 2.045 33.943 31.823 0.124 0.000 1.033 64 V HN 0.777 nan 8.190 nan 0.000 0.429 65 N N 1.327 120.092 118.700 0.108 0.000 2.142 65 N HA -0.042 4.698 4.740 0.000 0.000 0.186 65 N C 0.659 176.274 175.510 0.175 0.000 1.023 65 N CA 1.546 54.665 53.050 0.114 0.000 0.852 65 N CB 0.187 38.707 38.487 0.055 0.000 0.998 65 N HN 0.906 nan 8.380 nan 0.000 0.424 66 T N -4.129 110.467 114.554 0.070 0.000 2.865 66 T HA 0.696 5.046 4.350 0.000 0.000 0.294 66 T C 0.857 175.178 174.700 -0.632 0.000 1.119 66 T CA -0.448 61.545 62.100 -0.180 0.000 1.007 66 T CB 2.029 70.798 68.868 -0.165 0.000 1.225 66 T HN -0.018 nan 8.240 nan 0.000 0.515 67 A N 0.187 122.283 122.820 -1.207 0.000 1.929 67 A HA 0.194 4.514 4.320 0.000 0.000 0.216 67 A C 2.234 179.434 177.584 -0.640 0.000 1.176 67 A CA 2.027 53.349 52.037 -1.193 0.000 0.628 67 A CB -1.756 16.584 19.000 -1.100 0.000 0.816 67 A HN 1.122 nan 8.150 nan 0.000 0.444 68 D N -0.470 119.658 120.400 -0.452 0.000 2.221 68 D HA -0.204 4.436 4.640 0.000 0.000 0.204 68 D C 1.987 178.118 176.300 -0.281 0.000 0.982 68 D CA 1.557 55.370 54.000 -0.313 0.000 0.857 68 D CB -0.623 40.060 40.800 -0.195 0.000 0.934 68 D HN 0.753 nan 8.370 nan 0.000 0.475 69 Q N -0.771 118.871 119.800 -0.262 0.000 2.123 69 Q HA -0.045 4.295 4.340 0.000 0.000 0.199 69 Q C 2.642 178.525 176.000 -0.195 0.000 0.966 69 Q CA 1.317 57.016 55.803 -0.173 0.000 0.845 69 Q CB -0.208 28.474 28.738 -0.094 0.000 0.907 69 Q HN 0.746 nan 8.270 nan 0.000 0.439 70 c N 0.613 118.990 118.600 -0.372 0.000 2.453 70 c HA -0.079 4.491 4.570 0.000 0.000 0.277 70 c C 2.915 176.612 174.090 -0.655 0.000 1.262 70 c CA 0.665 56.686 56.329 -0.513 0.000 1.718 70 c CB -1.256 40.445 42.510 -1.349 0.000 2.031 70 c HN 0.614 nan 8.230 nan 0.000 0.480 71 A N 1.463 123.758 122.820 -0.876 0.000 1.892 71 A HA -0.276 4.044 4.320 0.000 0.000 0.218 71 A C 2.089 179.613 177.584 -0.099 0.000 1.188 71 A CA 2.283 54.003 52.037 -0.529 0.000 0.631 71 A CB -0.943 17.807 19.000 -0.416 0.000 0.822 71 A HN 0.680 nan 8.150 nan 0.000 0.447 72 N N -0.039 118.584 118.700 -0.129 0.000 2.036 72 N HA -0.248 4.492 4.740 0.000 0.000 0.199 72 N C 1.942 177.419 175.510 -0.055 0.000 1.036 72 N CA 2.189 55.203 53.050 -0.062 0.000 0.870 72 N CB -0.423 38.009 38.487 -0.092 0.000 1.055 72 N HN 0.572 nan 8.380 nan 0.000 0.436 73 R N -0.226 120.200 120.500 -0.123 0.000 2.091 73 R HA -0.096 4.244 4.340 0.000 0.000 0.238 73 R C 2.675 178.865 176.300 -0.184 0.000 1.136 73 R CA 1.591 57.547 56.100 -0.240 0.000 0.959 73 R CB -0.674 29.331 30.300 -0.491 0.000 0.856 73 R HN 0.403 nan 8.270 nan 0.000 0.437 74 c N -0.060 118.547 118.600 0.013 0.000 2.425 74 c HA -0.069 4.501 4.570 0.000 0.000 0.277 74 c C 2.509 176.764 174.090 0.274 0.000 1.280 74 c CA 1.370 57.840 56.329 0.235 0.000 1.744 74 c CB -0.811 42.069 42.510 0.618 0.000 1.989 74 c HN 0.536 nan 8.230 nan 0.000 0.491 75 T N 0.203 114.940 114.554 0.306 0.000 2.777 75 T HA -0.049 4.301 4.350 0.000 0.000 0.266 75 T C 2.428 177.176 174.700 0.081 0.000 1.040 75 T CA 2.147 64.364 62.100 0.194 0.000 1.141 75 T CB -0.347 68.630 68.868 0.182 0.000 0.868 75 T HN 0.683 nan 8.240 nan 0.000 0.444 76 R N 1.418 121.935 120.500 0.029 0.000 2.153 76 R HA 0.129 4.469 4.340 0.000 0.000 0.218 76 R C 1.308 177.578 176.300 -0.050 0.000 1.072 76 R CA 1.128 57.216 56.100 -0.019 0.000 0.990 76 R CB -1.049 29.221 30.300 -0.049 0.000 0.889 76 R HN 0.537 nan 8.270 nan 0.000 0.452 77 N N -0.231 118.423 118.700 -0.078 0.000 2.780 77 N HA -0.135 4.605 4.740 0.000 0.000 0.248 77 N C -1.328 174.054 175.510 -0.213 0.000 1.102 77 N CA 0.933 53.897 53.050 -0.143 0.000 0.697 77 N CB -1.266 37.177 38.487 -0.074 0.000 1.028 77 N HN 0.725 nan 8.380 nan 0.000 0.554 78 K N 0.511 120.769 120.400 -0.237 0.000 2.402 78 K HA 0.223 4.543 4.320 0.000 0.000 0.285 78 K C 1.088 177.501 176.600 -0.312 0.000 1.054 78 K CA 0.754 56.899 56.287 -0.237 0.000 1.001 78 K CB 0.105 32.477 32.500 -0.214 0.000 0.946 78 K HN 0.367 nan 8.250 nan 0.000 0.473 79 G N 3.760 112.406 108.800 -0.255 0.000 2.372 79 G HA2 -0.252 3.708 3.960 0.000 0.000 0.290 79 G HA3 -0.252 3.708 3.960 0.000 0.000 0.290 79 G C -0.375 174.305 174.900 -0.366 0.000 0.965 79 G CA -0.096 44.846 45.100 -0.263 0.000 1.263 79 G HN 0.519 nan 8.290 nan 0.000 0.498 80 L N 0.362 121.324 121.223 -0.435 0.000 2.446 80 L HA 0.319 4.659 4.340 0.000 0.000 0.268 80 L C -1.779 174.695 176.870 -0.660 0.000 0.975 80 L CA -2.294 52.138 54.840 -0.679 0.000 0.848 80 L CB 2.529 44.044 42.059 -0.908 0.000 1.225 80 L HN -0.061 nan 8.230 nan 0.000 0.410 81 P HA -0.060 nan 4.420 nan 0.000 0.296 81 P C -0.840 176.419 177.300 -0.068 0.000 1.447 81 P CA 0.778 63.769 63.100 -0.182 0.000 0.750 81 P CB -0.548 31.166 31.700 0.024 0.000 1.451 82 F N -6.333 113.607 119.950 -0.016 0.000 2.978 82 F HA 0.366 4.893 4.527 0.000 0.000 0.324 82 F C -0.867 174.918 175.800 -0.025 0.000 1.157 82 F CA -1.511 56.484 58.000 -0.009 0.000 0.879 82 F CB -0.126 38.880 39.000 0.010 0.000 1.364 82 F HN -0.537 nan 8.300 nan 0.000 0.465 83 T N 1.380 116.118 114.554 0.305 0.000 2.769 83 T HA 0.219 4.569 4.350 0.000 0.000 0.293 83 T C -0.210 174.668 174.700 0.296 0.000 0.931 83 T CA -0.095 62.098 62.100 0.155 0.000 1.139 83 T CB 0.047 68.915 68.868 0.000 0.000 0.881 83 T HN 0.854 nan 8.240 nan 0.000 0.532 84 c N 5.741 124.477 118.600 0.227 0.000 2.416 84 c HA 0.263 4.833 4.570 0.000 0.000 0.355 84 c C 1.436 175.634 174.090 0.180 0.000 1.211 84 c CA -0.528 56.010 56.329 0.348 0.000 1.699 84 c CB -1.403 41.288 42.510 0.302 0.000 2.310 84 c HN 0.949 nan 8.230 nan 0.000 0.539 85 K N 3.658 124.084 120.400 0.044 0.000 2.367 85 K HA 0.418 4.738 4.320 0.000 0.000 0.194 85 K C 0.465 177.181 176.600 0.194 0.000 1.027 85 K CA 0.469 56.733 56.287 -0.038 0.000 1.075 85 K CB 0.379 32.723 32.500 -0.261 0.000 0.845 85 K HN 0.775 nan 8.250 nan 0.000 0.529 86 A N 0.933 123.918 122.820 0.276 0.000 2.522 86 A HA 0.570 4.890 4.320 0.000 0.000 0.291 86 A C -1.884 175.893 177.584 0.322 0.000 1.039 86 A CA -0.981 51.251 52.037 0.325 0.000 0.643 86 A CB 0.647 19.789 19.000 0.237 0.000 1.310 86 A HN 0.156 nan 8.150 nan 0.000 0.436 87 F N -1.447 118.563 119.950 0.100 0.000 2.713 87 F HA 0.837 5.364 4.527 0.000 0.000 0.311 87 F C -1.653 174.064 175.800 -0.140 0.000 1.141 87 F CA -1.153 56.675 58.000 -0.286 0.000 0.939 87 F CB 0.998 39.772 39.000 -0.376 0.000 1.325 87 F HN 0.572 nan 8.300 nan 0.000 0.453 88 V N 2.378 122.288 119.914 -0.007 0.000 2.735 88 V HA 0.544 4.664 4.120 0.000 0.000 0.310 88 V C -1.483 174.774 176.094 0.272 0.000 1.061 88 V CA -0.698 61.677 62.300 0.124 0.000 0.913 88 V CB 2.035 33.869 31.823 0.019 0.000 1.005 88 V HN 0.772 nan 8.190 nan 0.000 0.428 89 F N 3.221 123.317 119.950 0.244 0.000 2.469 89 F HA 0.568 5.095 4.527 0.000 0.000 0.332 89 F C -0.056 175.881 175.800 0.228 0.000 1.103 89 F CA -0.836 57.278 58.000 0.190 0.000 0.979 89 F CB 1.665 40.822 39.000 0.262 0.000 1.137 89 F HN 0.512 nan 8.300 nan 0.000 0.463 90 D N 5.875 125.916 120.400 -0.599 0.000 2.514 90 D HA 0.176 4.816 4.640 0.000 0.000 0.267 90 D C 0.782 176.688 176.300 -0.657 0.000 1.165 90 D CA -0.065 53.723 54.000 -0.353 0.000 0.958 90 D CB 0.625 41.360 40.800 -0.108 0.000 0.992 90 D HN 0.656 nan 8.370 nan 0.000 0.506 91 K N 1.044 121.134 120.400 -0.517 0.000 2.097 91 K HA -0.279 4.041 4.320 0.000 0.000 0.214 91 K C 1.885 178.363 176.600 -0.203 0.000 1.052 91 K CA 2.063 58.205 56.287 -0.241 0.000 0.932 91 K CB -0.024 32.497 32.500 0.035 0.000 0.716 91 K HN 0.366 nan 8.250 nan 0.000 0.455 92 A N 1.582 124.276 122.820 -0.210 0.000 1.834 92 A HA -0.181 4.139 4.320 0.000 0.000 0.216 92 A C 2.045 179.538 177.584 -0.152 0.000 1.203 92 A CA 1.681 53.620 52.037 -0.162 0.000 0.621 92 A CB -0.512 18.376 19.000 -0.187 0.000 0.841 92 A HN 0.252 nan 8.150 nan 0.000 0.446 93 R N -1.655 118.741 120.500 -0.174 0.000 2.276 93 R HA 0.046 4.386 4.340 0.000 0.000 0.203 93 R C -0.091 176.118 176.300 -0.153 0.000 1.017 93 R CA 0.626 56.649 56.100 -0.128 0.000 1.010 93 R CB -0.052 30.192 30.300 -0.092 0.000 0.900 93 R HN 0.374 nan 8.270 nan 0.000 0.469 94 K N 1.563 121.807 120.400 -0.260 0.000 3.372 94 K HA -0.179 4.141 4.320 0.000 0.000 0.272 94 K C -1.301 175.162 176.600 -0.228 0.000 1.037 94 K CA 0.719 56.843 56.287 -0.272 0.000 0.777 94 K CB -1.112 31.341 32.500 -0.079 0.000 1.347 94 K HN 0.326 nan 8.250 nan 0.000 0.460 95 Q N -0.302 119.284 119.800 -0.357 0.000 2.421 95 Q HA 0.557 4.897 4.340 0.000 0.000 0.280 95 Q C -0.682 175.163 176.000 -0.258 0.000 1.085 95 Q CA -1.015 54.660 55.803 -0.213 0.000 0.807 95 Q CB 2.138 30.792 28.738 -0.140 0.000 1.405 95 Q HN 0.346 nan 8.270 nan 0.000 0.419 96 c N 1.175 119.574 118.600 -0.336 0.000 2.358 96 c HA 0.710 5.280 4.570 0.000 0.000 0.354 96 c C -0.345 173.273 174.090 -0.788 0.000 1.183 96 c CA -0.579 55.335 56.329 -0.692 0.000 2.150 96 c CB 0.117 41.730 42.510 -1.496 0.000 2.361 96 c HN 0.635 nan 8.230 nan 0.000 0.535 97 L N 1.946 122.636 121.223 -0.889 0.000 2.518 97 L HA 0.326 4.666 4.340 0.000 0.000 0.262 97 L C -0.929 175.280 176.870 -1.101 0.000 0.982 97 L CA -0.085 54.287 54.840 -0.779 0.000 0.873 97 L CB 0.585 42.293 42.059 -0.585 0.000 1.198 97 L HN 0.652 nan 8.230 nan 0.000 0.427 98 W N 3.212 124.273 121.300 -0.399 0.000 2.351 98 W HA 0.456 5.116 4.660 0.000 0.000 0.311 98 W C -0.599 175.774 176.519 -0.243 0.000 1.168 98 W CA -0.439 56.767 57.345 -0.232 0.000 1.200 98 W CB 1.294 30.784 29.460 0.051 0.000 1.221 98 W HN 0.172 nan 8.180 nan 0.000 0.519 99 F N 2.942 122.935 119.950 0.071 0.000 2.561 99 F HA 0.381 4.908 4.527 0.000 0.000 0.321 99 F C -1.534 173.889 175.800 -0.628 0.000 1.065 99 F CA -3.065 54.575 58.000 -0.600 0.000 0.934 99 F CB 1.127 39.337 39.000 -1.317 0.000 1.215 99 F HN 0.034 nan 8.300 nan 0.000 0.471 100 P HA 0.164 nan 4.420 nan 0.000 0.269 100 P C -1.049 176.100 177.300 -0.252 0.000 1.478 100 P CA 0.299 63.113 63.100 -0.477 0.000 1.045 100 P CB 0.012 31.297 31.700 -0.692 0.000 1.512 101 F N -1.117 118.790 119.950 -0.071 0.000 2.662 101 F HA 0.698 5.225 4.527 0.000 0.000 0.312 101 F C -0.933 174.856 175.800 -0.019 0.000 1.113 101 F CA -1.689 56.262 58.000 -0.082 0.000 0.951 101 F CB 0.328 39.245 39.000 -0.138 0.000 1.344 101 F HN -0.269 nan 8.300 nan 0.000 0.462 102 N N -1.215 117.631 118.700 0.244 0.000 2.701 102 N HA 0.357 5.097 4.740 0.000 0.000 0.290 102 N C 0.365 175.983 175.510 0.180 0.000 1.338 102 N CA -0.317 52.845 53.050 0.187 0.000 0.799 102 N CB 0.791 39.356 38.487 0.129 0.000 1.491 102 N HN 0.746 nan 8.380 nan 0.000 0.540 103 S N -0.916 114.844 115.700 0.099 0.000 2.465 103 S HA -0.158 4.312 4.470 0.000 0.000 0.241 103 S C 0.984 175.596 174.600 0.020 0.000 1.000 103 S CA 0.932 59.157 58.200 0.041 0.000 0.964 103 S CB -0.623 62.586 63.200 0.014 0.000 0.763 103 S HN 0.536 nan 8.310 nan 0.000 0.512 104 M N 2.010 121.633 119.600 0.038 0.000 2.530 104 M HA 0.348 4.828 4.480 0.000 0.000 0.231 104 M C -0.018 176.296 176.300 0.024 0.000 1.180 104 M CA 0.078 55.391 55.300 0.022 0.000 0.985 104 M CB 0.412 33.027 32.600 0.026 0.000 1.623 104 M HN 0.034 nan 8.290 nan 0.000 0.475 105 S N -0.223 115.494 115.700 0.028 0.000 2.525 105 S HA 0.225 4.695 4.470 0.000 0.000 0.278 105 S C 1.304 175.867 174.600 -0.062 0.000 1.234 105 S CA -0.476 57.730 58.200 0.010 0.000 1.058 105 S CB 1.321 64.562 63.200 0.069 0.000 0.983 105 S HN 0.554 nan 8.310 nan 0.000 0.495 106 S N 3.170 118.836 115.700 -0.056 0.000 2.368 106 S HA -0.148 4.322 4.470 0.000 0.000 0.226 106 S C 1.711 176.236 174.600 -0.125 0.000 1.044 106 S CA 1.204 59.358 58.200 -0.075 0.000 1.062 106 S CB -0.983 62.185 63.200 -0.052 0.000 0.931 106 S HN 0.873 nan 8.310 nan 0.000 0.440 107 G N 1.961 110.659 108.800 -0.171 0.000 3.295 107 G HA2 0.410 4.370 3.960 0.000 0.000 0.231 107 G HA3 0.410 4.370 3.960 0.000 0.000 0.231 107 G C 0.056 174.752 174.900 -0.340 0.000 1.277 107 G CA 0.348 45.312 45.100 -0.226 0.000 1.013 107 G HN 1.006 nan 8.290 nan 0.000 0.509 108 V N -2.866 116.859 119.914 -0.315 0.000 3.147 108 V HA 0.918 5.038 4.120 0.000 0.000 0.306 108 V C -1.210 174.751 176.094 -0.221 0.000 1.209 108 V CA -1.510 60.566 62.300 -0.373 0.000 1.023 108 V CB 2.258 33.717 31.823 -0.607 0.000 1.059 108 V HN 0.349 nan 8.190 nan 0.000 0.435 109 K N 1.619 121.900 120.400 -0.198 0.000 2.477 109 K HA 0.666 4.986 4.320 0.000 0.000 0.255 109 K C -1.115 175.426 176.600 -0.098 0.000 0.952 109 K CA -1.086 55.130 56.287 -0.119 0.000 0.826 109 K CB 2.576 35.020 32.500 -0.092 0.000 1.331 109 K HN 0.674 nan 8.250 nan 0.000 0.437 110 K N 1.508 121.875 120.400 -0.056 0.000 2.237 110 K HA 0.132 4.452 4.320 0.000 0.000 0.270 110 K C -0.723 175.874 176.600 -0.004 0.000 1.015 110 K CA -0.413 55.856 56.287 -0.030 0.000 0.949 110 K CB 1.106 33.602 32.500 -0.005 0.000 0.976 110 K HN 0.743 nan 8.250 nan 0.000 0.472 111 E N 1.974 122.180 120.200 0.010 0.000 2.290 111 E HA 0.194 4.544 4.350 0.000 0.000 0.274 111 E C -1.505 175.161 176.600 0.109 0.000 0.889 111 E CA -0.723 55.711 56.400 0.058 0.000 0.760 111 E CB 0.839 30.551 29.700 0.020 0.000 1.206 111 E HN 0.377 nan 8.360 nan 0.000 0.419 112 F N 3.329 123.305 119.950 0.043 0.000 2.490 112 F HA 0.640 5.167 4.527 0.000 0.000 0.336 112 F C 0.422 176.301 175.800 0.131 0.000 1.178 112 F CA 1.258 59.293 58.000 0.058 0.000 1.301 112 F CB 0.969 39.986 39.000 0.029 0.000 1.175 112 F HN 0.485 nan 8.300 nan 0.000 0.593 113 G N 3.428 111.436 108.800 -1.319 0.000 2.658 113 G HA2 0.110 4.070 3.960 0.000 0.000 0.301 113 G HA3 0.110 4.070 3.960 0.000 0.000 0.301 113 G C -0.570 173.760 174.900 -0.949 0.000 1.481 113 G CA -0.637 44.014 45.100 -0.747 0.000 0.931 113 G HN 0.774 nan 8.290 nan 0.000 0.573 114 H N 0.985 119.666 119.070 -0.648 0.000 2.403 114 H HA -0.051 4.505 4.556 0.000 0.000 0.298 114 H C 2.305 177.447 175.328 -0.310 0.000 1.059 114 H CA 1.742 57.570 56.048 -0.367 0.000 1.363 114 H CB 0.533 30.206 29.762 -0.148 0.000 1.410 114 H HN 0.692 nan 8.280 nan 0.000 0.528 115 E N 0.507 120.489 120.200 -0.364 0.000 2.511 115 E HA -0.054 4.296 4.350 0.000 0.000 0.196 115 E C -0.368 175.997 176.600 -0.390 0.000 1.066 115 E CA 0.068 56.225 56.400 -0.406 0.000 0.871 115 E CB -0.423 28.943 29.700 -0.556 0.000 0.863 115 E HN 0.116 nan 8.360 nan 0.000 0.520 116 F N 1.428 121.315 119.950 -0.104 0.000 2.422 116 F HA 0.446 4.973 4.527 0.000 0.000 0.333 116 F C 0.149 175.921 175.800 -0.047 0.000 1.095 116 F CA -1.290 56.667 58.000 -0.072 0.000 1.038 116 F CB 1.222 40.164 39.000 -0.096 0.000 1.156 116 F HN -0.269 nan 8.300 nan 0.000 0.483 117 D N 2.264 122.826 120.400 0.269 0.000 2.757 117 D HA 0.340 4.980 4.640 0.000 0.000 0.249 117 D C -1.374 174.901 176.300 -0.042 0.000 1.168 117 D CA -0.378 53.661 54.000 0.066 0.000 0.870 117 D CB 2.439 43.358 40.800 0.198 0.000 1.411 117 D HN 0.324 nan 8.370 nan 0.000 0.525 118 L N 3.217 124.285 121.223 -0.258 0.000 2.307 118 L HA 0.514 4.854 4.340 0.000 0.000 0.282 118 L C -1.708 174.809 176.870 -0.589 0.000 1.051 118 L CA -0.302 54.392 54.840 -0.243 0.000 0.804 118 L CB 0.643 42.638 42.059 -0.107 0.000 1.197 118 L HN 0.251 nan 8.230 nan 0.000 0.431 119 Y N 3.017 123.059 120.300 -0.431 0.000 2.327 119 Y HA 0.472 5.022 4.550 0.000 0.000 0.325 119 Y C -0.274 175.562 175.900 -0.106 0.000 0.999 119 Y CA -0.616 57.215 58.100 -0.448 0.000 1.195 119 Y CB 1.451 39.152 38.460 -1.265 0.000 1.132 119 Y HN 0.591 nan 8.280 nan 0.000 0.455 120 E N 2.064 122.393 120.200 0.214 0.000 2.216 120 E HA 0.165 4.515 4.350 0.000 0.000 0.279 120 E C -0.557 176.192 176.600 0.248 0.000 0.997 120 E CA -0.928 55.615 56.400 0.239 0.000 0.817 120 E CB 0.972 30.733 29.700 0.102 0.000 1.096 120 E HN 0.404 nan 8.360 nan 0.000 0.393 121 N N 1.999 120.815 118.700 0.194 0.000 2.497 121 N HA -0.028 4.712 4.740 0.000 0.000 0.268 121 N C 0.660 176.117 175.510 -0.089 0.000 1.171 121 N CA 0.301 53.272 53.050 -0.132 0.000 0.948 121 N CB 1.181 39.757 38.487 0.149 0.000 1.069 121 N HN 0.578 nan 8.380 nan 0.000 0.460 122 K N 2.524 122.785 120.400 -0.231 0.000 2.360 122 K HA -0.108 4.212 4.320 0.000 0.000 0.201 122 K C 1.064 177.558 176.600 -0.176 0.000 1.046 122 K CA 1.464 57.649 56.287 -0.169 0.000 0.945 122 K CB -0.326 32.073 32.500 -0.169 0.000 0.750 122 K HN 0.664 nan 8.250 nan 0.000 0.464 123 D N -1.078 119.180 120.400 -0.237 0.000 2.312 123 D HA -0.028 4.612 4.640 0.000 0.000 0.211 123 D C 0.216 176.056 176.300 -0.767 0.000 0.964 123 D CA 0.889 54.594 54.000 -0.491 0.000 0.877 123 D CB 0.111 40.531 40.800 -0.634 0.000 0.924 123 D HN 0.722 nan 8.370 nan 0.000 0.515 124 Y N -0.203 120.084 120.300 -0.022 0.000 2.660 124 Y HA 0.358 4.908 4.550 0.000 0.000 0.254 124 Y C 0.399 176.295 175.900 -0.006 0.000 1.176 124 Y CA -0.322 57.780 58.100 0.003 0.000 1.195 124 Y CB 0.568 39.047 38.460 0.031 0.000 1.190 124 Y HN -0.232 nan 8.280 nan 0.000 0.535 125 I N 1.257 121.835 120.570 0.013 0.000 2.355 125 I HA 0.269 4.439 4.170 0.000 0.000 0.288 125 I C 0.274 176.374 176.117 -0.028 0.000 0.999 125 I CA -1.021 60.271 61.300 -0.014 0.000 1.163 125 I CB 1.293 39.248 38.000 -0.075 0.000 1.316 125 I HN 0.045 nan 8.210 nan 0.000 0.454 126 R N 5.298 125.799 120.500 0.002 0.000 2.486 126 R HA -0.119 4.221 4.340 0.000 0.000 0.304 126 R C 0.500 176.832 176.300 0.053 0.000 0.913 126 R CA 0.408 56.521 56.100 0.021 0.000 1.124 126 R CB 0.306 30.629 30.300 0.039 0.000 0.891 126 R HN 0.754 nan 8.270 nan 0.000 0.410 127 N N 4.132 122.860 118.700 0.047 0.000 2.380 127 N HA 0.066 4.806 4.740 0.000 0.000 0.255 127 N C -0.859 174.695 175.510 0.073 0.000 1.158 127 N CA -0.490 52.619 53.050 0.098 0.000 0.878 127 N CB -0.152 38.356 38.487 0.035 0.000 1.138 127 N HN 0.523 nan 8.380 nan 0.000 0.509 128 c N -0.799 117.839 118.600 0.064 0.000 2.994 128 c HA 0.858 5.428 4.570 0.000 0.000 0.304 128 c C 0.159 174.261 174.090 0.020 0.000 1.273 128 c CA -1.580 54.755 56.329 0.010 0.000 1.537 128 c CB 0.509 43.020 42.510 0.003 0.000 2.001 128 c HN 0.338 nan 8.230 nan 0.000 0.471 129 I N -0.253 120.301 120.570 -0.026 0.000 2.707 129 I HA 0.721 4.891 4.170 0.000 0.000 0.309 129 I C -0.707 175.411 176.117 0.001 0.000 1.001 129 I CA -1.066 60.227 61.300 -0.010 0.000 1.129 129 I CB 1.411 39.370 38.000 -0.067 0.000 1.308 129 I HN 0.611 nan 8.210 nan 0.000 0.466 130 I N 3.664 124.244 120.570 0.017 0.000 2.355 130 I HA 0.486 4.656 4.170 0.000 0.000 0.288 130 I C 1.049 177.173 176.117 0.012 0.000 0.999 130 I CA -0.139 61.170 61.300 0.014 0.000 1.163 130 I CB 1.002 39.014 38.000 0.021 0.000 1.316 130 I HN 1.091 nan 8.210 nan 0.000 0.454 131 G N 6.945 115.749 108.800 0.006 0.000 2.611 131 G HA2 -0.367 3.593 3.960 0.000 0.000 0.301 131 G HA3 -0.367 3.593 3.960 0.000 0.000 0.301 131 G C 1.175 176.079 174.900 0.006 0.000 1.233 131 G CA 0.602 45.706 45.100 0.007 0.000 0.993 131 G HN 0.701 nan 8.290 nan 0.000 0.553 132 K N 1.671 122.080 120.400 0.015 0.000 2.044 132 K HA 0.083 4.403 4.320 0.000 0.000 0.210 132 K C 2.021 178.635 176.600 0.023 0.000 1.049 132 K CA 2.541 58.841 56.287 0.022 0.000 0.927 132 K CB -1.164 31.356 32.500 0.032 0.000 0.713 132 K HN 2.719 nan 8.250 nan 0.000 0.443 133 G N 1.137 109.956 108.800 0.032 0.000 2.143 133 G HA2 -0.227 3.733 3.960 0.000 0.000 0.175 133 G HA3 -0.227 3.733 3.960 0.000 0.000 0.175 133 G C 0.796 175.747 174.900 0.084 0.000 1.004 133 G CA 0.259 45.386 45.100 0.046 0.000 0.671 133 G HN 0.313 nan 8.290 nan 0.000 0.512 134 R N 1.088 121.627 120.500 0.066 0.000 2.103 134 R HA -0.102 4.238 4.340 0.000 0.000 0.242 134 R C 2.843 179.180 176.300 0.061 0.000 1.142 134 R CA 2.025 58.162 56.100 0.061 0.000 0.960 134 R CB -0.468 29.862 30.300 0.051 0.000 0.858 134 R HN 0.691 nan 8.270 nan 0.000 0.439 135 S N -0.054 115.684 115.700 0.063 0.000 2.555 135 S HA -0.122 4.348 4.470 0.000 0.000 0.230 135 S C 0.546 175.191 174.600 0.074 0.000 0.978 135 S CA -0.152 58.078 58.200 0.051 0.000 0.934 135 S CB -0.467 62.759 63.200 0.043 0.000 0.766 135 S HN 0.292 nan 8.310 nan 0.000 0.533 136 Y N 2.863 123.145 120.300 -0.030 0.000 2.810 136 Y HA 0.165 4.715 4.550 0.000 0.000 0.332 136 Y C 0.853 176.720 175.900 -0.055 0.000 1.243 136 Y CA -0.001 58.075 58.100 -0.041 0.000 1.537 136 Y CB 0.313 38.749 38.460 -0.040 0.000 1.265 136 Y HN 0.085 nan 8.280 nan 0.000 0.572 137 K N 3.979 123.951 120.400 -0.713 0.000 2.586 137 K HA 0.255 4.575 4.320 0.000 0.000 0.198 137 K C 0.756 176.836 176.600 -0.867 0.000 1.170 137 K CA 0.196 56.101 56.287 -0.637 0.000 1.069 137 K CB 0.556 32.883 32.500 -0.290 0.000 0.944 137 K HN 0.866 nan 8.250 nan 0.000 0.572 138 G N 0.474 108.330 108.800 -1.573 0.000 2.466 138 G HA2 -0.021 3.939 3.960 0.000 0.000 0.279 138 G HA3 -0.021 3.939 3.960 0.000 0.000 0.279 138 G C 0.706 175.182 174.900 -0.706 0.000 1.410 138 G CA 0.654 45.252 45.100 -0.836 0.000 1.065 138 G HN 0.219 nan 8.290 nan 0.000 0.547 139 T N -3.505 110.830 114.554 -0.365 0.000 3.209 139 T HA 0.313 4.663 4.350 0.000 0.000 0.295 139 T C 0.377 175.079 174.700 0.003 0.000 0.977 139 T CA -0.309 61.487 62.100 -0.506 0.000 0.922 139 T CB -0.010 68.581 68.868 -0.461 0.000 1.152 139 T HN 0.279 nan 8.240 nan 0.000 0.527 140 V N 3.573 123.578 119.914 0.151 0.000 2.694 140 V HA 0.311 4.431 4.120 0.000 0.000 0.306 140 V C 0.989 177.222 176.094 0.232 0.000 1.054 140 V CA 0.843 63.249 62.300 0.177 0.000 1.161 140 V CB 0.805 32.723 31.823 0.158 0.000 0.916 140 V HN 0.792 nan 8.190 nan 0.000 0.490 141 S N 3.708 119.512 115.700 0.172 0.000 2.941 141 S HA 0.527 4.997 4.470 0.000 0.000 0.248 141 S C -0.589 174.048 174.600 0.061 0.000 0.962 141 S CA -0.555 57.731 58.200 0.144 0.000 1.092 141 S CB -0.348 62.955 63.200 0.172 0.000 1.113 141 S HN 0.534 nan 8.310 nan 0.000 0.512 142 I N 0.234 120.832 120.570 0.048 0.000 2.769 142 I HA 0.590 4.760 4.170 0.000 0.000 0.298 142 I C 0.153 176.278 176.117 0.014 0.000 1.128 142 I CA -1.129 60.184 61.300 0.022 0.000 1.031 142 I CB 2.027 40.041 38.000 0.023 0.000 1.235 142 I HN 0.145 nan 8.210 nan 0.000 0.423 143 T N -0.557 114.001 114.554 0.007 0.000 2.828 143 T HA 0.176 4.526 4.350 0.000 0.000 0.290 143 T C 0.957 175.661 174.700 0.006 0.000 1.019 143 T CA -0.407 61.698 62.100 0.009 0.000 1.031 143 T CB 1.492 70.364 68.868 0.007 0.000 1.001 143 T HN 0.920 nan 8.240 nan 0.000 0.531 144 K N 0.586 120.990 120.400 0.006 0.000 2.113 144 K HA -0.168 4.153 4.320 0.000 0.000 0.208 144 K C 2.092 178.691 176.600 -0.001 0.000 1.047 144 K CA 1.851 58.138 56.287 -0.000 0.000 0.928 144 K CB -0.570 31.929 32.500 -0.001 0.000 0.716 144 K HN 0.724 nan 8.250 nan 0.000 0.446 145 S N -1.108 114.592 115.700 -0.001 0.000 2.607 145 S HA 0.135 4.605 4.470 0.000 0.000 0.224 145 S C 1.270 175.870 174.600 -0.001 0.000 0.969 145 S CA 0.361 58.559 58.200 -0.003 0.000 0.927 145 S CB 0.175 63.372 63.200 -0.006 0.000 0.772 145 S HN 0.608 nan 8.310 nan 0.000 0.533 146 G N 1.048 109.850 108.800 0.002 0.000 2.144 146 G HA2 -0.202 3.758 3.960 0.000 0.000 0.218 146 G HA3 -0.202 3.758 3.960 0.000 0.000 0.218 146 G C -0.100 174.803 174.900 0.005 0.000 0.988 146 G CA -0.086 45.017 45.100 0.004 0.000 0.659 146 G HN 0.610 nan 8.290 nan 0.000 0.522 147 I N 0.912 121.485 120.570 0.004 0.000 2.342 147 I HA 0.316 4.486 4.170 0.000 0.000 0.291 147 I C 0.882 177.001 176.117 0.003 0.000 1.010 147 I CA -0.738 60.566 61.300 0.005 0.000 1.308 147 I CB 1.318 39.322 38.000 0.007 0.000 1.400 147 I HN 0.048 nan 8.210 nan 0.000 0.488 148 K N 5.727 126.129 120.400 0.003 0.000 2.447 148 K HA 0.139 4.459 4.320 0.000 0.000 0.281 148 K C -0.562 176.026 176.600 -0.019 0.000 1.031 148 K CA -0.434 55.852 56.287 -0.002 0.000 1.019 148 K CB 0.433 32.932 32.500 -0.001 0.000 0.918 148 K HN 0.705 nan 8.250 nan 0.000 0.476 149 c N 3.861 122.436 118.600 -0.041 0.000 2.657 149 c HA 0.010 4.580 4.570 0.000 0.000 0.420 149 c C 0.743 174.759 174.090 -0.122 0.000 1.323 149 c CA -0.347 55.920 56.329 -0.104 0.000 1.894 149 c CB 0.122 42.540 42.510 -0.153 0.000 2.681 149 c HN 0.794 nan 8.230 nan 0.000 0.613 150 Q N 3.252 122.965 119.800 -0.145 0.000 2.340 150 Q HA 0.249 4.589 4.340 0.000 0.000 0.249 150 Q C -2.418 173.432 176.000 -0.250 0.000 0.957 150 Q CA -1.077 54.657 55.803 -0.116 0.000 0.882 150 Q CB 0.743 29.473 28.738 -0.013 0.000 1.235 150 Q HN 0.440 nan 8.270 nan 0.000 0.439 151 P HA -0.015 nan 4.420 nan 0.000 0.276 151 P C -0.596 176.636 177.300 -0.113 0.000 1.243 151 P CA -0.007 63.002 63.100 -0.150 0.000 0.768 151 P CB 0.295 31.966 31.700 -0.047 0.000 0.856 152 W N 1.780 123.092 121.300 0.019 0.000 2.305 152 W HA -0.197 4.463 4.660 0.000 0.000 0.308 152 W C 1.996 178.656 176.519 0.234 0.000 1.226 152 W CA 1.521 58.927 57.345 0.101 0.000 1.253 152 W CB -1.301 28.184 29.460 0.042 0.000 1.146 152 W HN 0.266 nan 8.180 nan 0.000 0.507 153 S N -0.467 115.430 115.700 0.330 0.000 2.660 153 S HA 0.039 4.509 4.470 0.000 0.000 0.223 153 S C 0.572 175.268 174.600 0.160 0.000 0.963 153 S CA 0.038 58.378 58.200 0.234 0.000 0.932 153 S CB -0.177 63.120 63.200 0.161 0.000 0.775 153 S HN 0.065 nan 8.310 nan 0.000 0.531 154 S N 0.806 116.606 115.700 0.166 0.000 2.565 154 S HA 0.461 4.931 4.470 0.000 0.000 0.290 154 S C 0.627 175.307 174.600 0.133 0.000 1.150 154 S CA -0.627 57.633 58.200 0.100 0.000 1.058 154 S CB 0.556 63.786 63.200 0.049 0.000 1.032 154 S HN 0.100 nan 8.310 nan 0.000 0.510 155 M N 3.663 123.294 119.600 0.052 0.000 2.356 155 M HA 0.427 4.907 4.480 0.000 0.000 0.262 155 M C -0.109 176.195 176.300 0.007 0.000 1.097 155 M CA 0.258 55.569 55.300 0.018 0.000 0.991 155 M CB -0.556 32.025 32.600 -0.032 0.000 1.450 155 M HN 0.600 nan 8.290 nan 0.000 0.495 156 I N -0.273 120.298 120.570 0.002 0.000 2.647 156 I HA 0.353 4.523 4.170 0.000 0.000 0.295 156 I C -2.007 174.091 176.117 -0.032 0.000 1.078 156 I CA -1.982 59.295 61.300 -0.038 0.000 1.048 156 I CB 3.094 41.071 38.000 -0.038 0.000 1.239 156 I HN -0.165 nan 8.210 nan 0.000 0.421 157 P HA -0.058 nan 4.420 nan 0.000 0.217 157 P C -0.770 176.300 177.300 -0.384 0.000 1.150 157 P CA 1.380 64.318 63.100 -0.269 0.000 0.832 157 P CB 0.025 31.484 31.700 -0.402 0.000 0.787 158 H N -0.937 118.123 119.070 -0.016 0.000 2.467 158 H HA 0.310 4.866 4.556 0.000 0.000 0.326 158 H C 0.050 175.334 175.328 -0.072 0.000 1.094 158 H CA -0.703 55.322 56.048 -0.039 0.000 1.253 158 H CB 0.591 30.339 29.762 -0.024 0.000 1.439 158 H HN -0.014 nan 8.280 nan 0.000 0.479 159 E N 4.459 124.692 120.200 0.055 0.000 2.194 159 E HA 0.111 4.462 4.350 0.000 0.000 0.284 159 E C -0.447 176.166 176.600 0.022 0.000 1.035 159 E CA -0.584 55.822 56.400 0.010 0.000 0.836 159 E CB 0.349 30.051 29.700 0.002 0.000 1.070 159 E HN 0.812 nan 8.360 nan 0.000 0.401 160 H N 0.644 119.641 119.070 -0.121 0.000 3.048 160 H HA 0.369 4.925 4.556 0.000 0.000 0.296 160 H C -0.465 174.923 175.328 0.100 0.000 1.508 160 H CA -0.585 55.453 56.048 -0.017 0.000 1.250 160 H CB 0.976 30.594 29.762 -0.240 0.000 1.896 160 H HN 0.342 nan 8.280 nan 0.000 0.604 161 S N -0.797 114.975 115.700 0.121 0.000 2.819 161 S HA 0.237 4.707 4.470 0.000 0.000 0.249 161 S C -0.468 174.209 174.600 0.128 0.000 1.030 161 S CA -0.630 57.557 58.200 -0.022 0.000 1.052 161 S CB -0.619 62.546 63.200 -0.058 0.000 1.017 161 S HN 0.310 nan 8.310 nan 0.000 0.576 162 F N 3.036 123.383 119.950 0.662 0.000 2.661 162 F HA 0.420 4.947 4.527 0.000 0.000 0.356 162 F C 0.298 176.384 175.800 0.477 0.000 1.244 162 F CA -0.583 57.786 58.000 0.615 0.000 1.290 162 F CB -0.277 39.108 39.000 0.642 0.000 1.677 162 F HN 0.099 nan 8.300 nan 0.000 0.649 163 L N 3.282 124.771 121.223 0.443 0.000 2.350 163 L HA 0.240 4.580 4.340 0.000 0.000 0.275 163 L C -1.265 175.781 176.870 0.293 0.000 1.099 163 L CA -1.843 53.181 54.840 0.307 0.000 0.808 163 L CB 1.191 43.353 42.059 0.172 0.000 1.149 163 L HN 0.122 nan 8.230 nan 0.000 0.442 164 P HA -0.183 nan 4.420 nan 0.000 0.218 164 P C 1.583 178.970 177.300 0.144 0.000 1.148 164 P CA 1.175 64.361 63.100 0.142 0.000 0.822 164 P CB 0.185 31.936 31.700 0.085 0.000 0.784 165 S N -1.907 113.865 115.700 0.120 0.000 2.440 165 S HA -0.096 4.374 4.470 0.000 0.000 0.238 165 S C 1.712 176.346 174.600 0.057 0.000 1.010 165 S CA 1.570 59.814 58.200 0.074 0.000 0.972 165 S CB -1.122 62.111 63.200 0.055 0.000 0.774 165 S HN 0.026 nan 8.310 nan 0.000 0.501 166 S N -0.505 115.257 115.700 0.104 0.000 2.539 166 S HA 0.373 4.843 4.470 0.000 0.000 0.221 166 S C -0.512 173.987 174.600 -0.169 0.000 0.987 166 S CA -0.478 57.704 58.200 -0.029 0.000 0.929 166 S CB 0.000 63.181 63.200 -0.032 0.000 0.832 166 S HN 0.688 nan 8.310 nan 0.000 0.492 167 Y N 1.348 121.662 120.300 0.023 0.000 2.830 167 Y HA 0.289 4.839 4.550 0.000 0.000 0.248 167 Y C -0.243 175.651 175.900 -0.010 0.000 1.119 167 Y CA -1.102 57.006 58.100 0.013 0.000 1.164 167 Y CB 0.251 38.725 38.460 0.024 0.000 1.237 167 Y HN -0.046 nan 8.280 nan 0.000 0.598 168 R N 0.941 121.507 120.500 0.109 0.000 2.486 168 R HA 0.169 4.509 4.340 0.000 0.000 0.304 168 R C 1.226 177.556 176.300 0.050 0.000 0.913 168 R CA 1.146 57.282 56.100 0.060 0.000 1.124 168 R CB -0.596 29.723 30.300 0.031 0.000 0.891 168 R HN 0.741 nan 8.270 nan 0.000 0.410 169 G N 2.315 111.134 108.800 0.030 0.000 2.231 169 G HA2 -0.258 3.702 3.960 0.000 0.000 0.206 169 G HA3 -0.258 3.702 3.960 0.000 0.000 0.206 169 G C 0.492 175.395 174.900 0.005 0.000 0.996 169 G CA -0.024 45.086 45.100 0.017 0.000 0.645 169 G HN 0.452 nan 8.290 nan 0.000 0.498 170 K N 0.795 121.195 120.400 0.001 0.000 2.372 170 K HA 0.394 4.714 4.320 0.000 0.000 0.200 170 K C 0.568 177.073 176.600 -0.159 0.000 1.022 170 K CA 0.177 56.429 56.287 -0.059 0.000 1.125 170 K CB 0.153 32.629 32.500 -0.041 0.000 0.855 170 K HN 0.279 nan 8.250 nan 0.000 0.524 171 D N 0.908 121.238 120.400 -0.118 0.000 2.735 171 D HA -0.191 4.449 4.640 0.000 0.000 0.235 171 D C -1.019 175.146 176.300 -0.225 0.000 1.175 171 D CA 0.387 54.316 54.000 -0.118 0.000 0.683 171 D CB -0.797 39.954 40.800 -0.081 0.000 1.008 171 D HN 0.220 nan 8.370 nan 0.000 0.416 172 L N 1.378 122.387 121.223 -0.357 0.000 2.437 172 L HA 0.131 4.471 4.340 0.000 0.000 0.243 172 L C 0.727 177.466 176.870 -0.219 0.000 1.346 172 L CA -0.218 54.183 54.840 -0.731 0.000 1.233 172 L CB -0.127 41.417 42.059 -0.858 0.000 1.436 172 L HN 0.090 nan 8.230 nan 0.000 0.416 173 Q N 0.936 120.714 119.800 -0.035 0.000 2.257 173 Q HA 0.380 4.720 4.340 0.000 0.000 0.262 173 Q C 0.556 176.526 176.000 -0.052 0.000 0.997 173 Q CA -0.637 55.194 55.803 0.047 0.000 0.873 173 Q CB 1.966 30.747 28.738 0.071 0.000 1.312 173 Q HN 0.249 nan 8.270 nan 0.000 0.450 174 E N 1.456 121.580 120.200 -0.127 0.000 3.304 174 E HA -0.266 4.084 4.350 0.000 0.000 0.365 174 E C 0.296 176.794 176.600 -0.172 0.000 1.512 174 E CA 1.802 58.025 56.400 -0.296 0.000 1.642 174 E CB -1.019 28.176 29.700 -0.843 0.000 1.738 174 E HN 0.943 nan 8.360 nan 0.000 0.483 175 N N 0.433 118.930 118.700 -0.339 0.000 2.536 175 N HA 0.063 4.803 4.740 0.000 0.000 0.286 175 N C -0.987 174.497 175.510 -0.045 0.000 1.577 175 N CA -0.144 52.772 53.050 -0.224 0.000 0.883 175 N CB -0.260 38.108 38.487 -0.198 0.000 1.390 175 N HN 0.108 nan 8.380 nan 0.000 0.491 176 Y N 0.633 121.070 120.300 0.229 0.000 2.336 176 Y HA 0.264 4.814 4.550 0.000 0.000 0.331 176 Y C 1.331 177.410 175.900 0.298 0.000 1.211 176 Y CA -1.369 56.853 58.100 0.203 0.000 1.346 176 Y CB 0.452 38.985 38.460 0.122 0.000 1.271 176 Y HN 0.074 nan 8.280 nan 0.000 0.538 177 c N 5.532 124.361 118.600 0.381 0.000 2.634 177 c HA 0.378 4.948 4.570 0.000 0.000 0.418 177 c C 0.604 174.862 174.090 0.279 0.000 1.373 177 c CA -0.545 55.924 56.329 0.232 0.000 1.756 177 c CB -1.129 41.462 42.510 0.134 0.000 2.589 177 c HN 0.669 nan 8.230 nan 0.000 0.602 178 R N 2.212 122.726 120.500 0.022 0.000 2.781 178 R HA 0.375 4.715 4.340 0.000 0.000 0.269 178 R C -1.020 175.098 176.300 -0.303 0.000 1.025 178 R CA -0.710 55.325 56.100 -0.109 0.000 0.914 178 R CB 1.133 31.195 30.300 -0.396 0.000 1.236 178 R HN 0.589 nan 8.270 nan 0.000 0.465 179 N N 1.722 120.336 118.700 -0.143 0.000 2.844 179 N HA 0.250 4.990 4.740 0.000 0.000 0.268 179 N C -2.085 173.415 175.510 -0.016 0.000 1.574 179 N CA -1.842 51.214 53.050 0.009 0.000 0.838 179 N CB 0.841 39.388 38.487 0.101 0.000 1.177 179 N HN 0.144 nan 8.380 nan 0.000 0.495 180 P HA -0.196 nan 4.420 nan 0.000 0.220 180 P C 0.955 178.348 177.300 0.155 0.000 1.155 180 P CA 1.606 64.601 63.100 -0.175 0.000 0.880 180 P CB 0.600 32.013 31.700 -0.477 0.000 0.790 181 R N -2.865 117.776 120.500 0.235 0.000 1.950 181 R HA 0.422 4.762 4.340 0.000 0.000 0.197 181 R C 1.519 177.911 176.300 0.155 0.000 1.471 181 R CA 1.202 57.451 56.100 0.248 0.000 1.156 181 R CB -0.644 29.818 30.300 0.269 0.000 0.905 181 R HN 0.206 nan 8.270 nan 0.000 0.489 182 G N 0.573 109.453 108.800 0.133 0.000 4.254 182 G HA2 -0.076 3.884 3.960 0.000 0.000 0.221 182 G HA3 -0.076 3.884 3.960 0.000 0.000 0.221 182 G C -0.702 174.239 174.900 0.068 0.000 0.838 182 G CA -0.605 44.549 45.100 0.090 0.000 1.093 182 G HN 0.188 nan 8.290 nan 0.000 0.761 183 E N 0.617 120.858 120.200 0.069 0.000 2.458 183 E HA 0.083 4.433 4.350 0.000 0.000 0.264 183 E C 0.964 177.565 176.600 0.002 0.000 1.097 183 E CA -0.077 56.331 56.400 0.014 0.000 0.973 183 E CB 0.963 30.633 29.700 -0.049 0.000 0.963 183 E HN 0.069 nan 8.360 nan 0.000 0.451 184 E N 1.579 121.766 120.200 -0.021 0.000 2.035 184 E HA -0.210 4.140 4.350 0.000 0.000 0.204 184 E C 2.116 178.707 176.600 -0.016 0.000 1.025 184 E CA 1.665 58.054 56.400 -0.017 0.000 0.835 184 E CB -0.794 28.891 29.700 -0.025 0.000 0.764 184 E HN 0.813 nan 8.360 nan 0.000 0.457 185 G N 0.266 109.042 108.800 -0.040 0.000 2.532 185 G HA2 -0.128 3.832 3.960 0.000 0.000 0.222 185 G HA3 -0.128 3.832 3.960 0.000 0.000 0.222 185 G C 0.881 175.794 174.900 0.022 0.000 1.102 185 G CA 1.543 46.630 45.100 -0.022 0.000 0.742 185 G HN 0.667 nan 8.290 nan 0.000 0.577 186 G N -1.147 107.683 108.800 0.051 0.000 2.698 186 G HA2 -0.038 3.922 3.960 0.000 0.000 0.225 186 G HA3 -0.038 3.922 3.960 0.000 0.000 0.225 186 G C -2.792 172.192 174.900 0.140 0.000 1.345 186 G CA -0.514 44.621 45.100 0.058 0.000 0.871 186 G HN 0.291 nan 8.290 nan 0.000 0.540 187 P HA 0.251 nan 4.420 nan 0.000 0.262 187 P C 0.233 177.588 177.300 0.093 0.000 1.182 187 P CA 0.933 64.040 63.100 0.011 0.000 0.761 187 P CB 0.135 31.724 31.700 -0.186 0.000 0.795 188 W N 2.906 124.184 121.300 -0.036 0.000 3.179 188 W HA 0.698 5.358 4.660 0.000 0.000 0.372 188 W C -1.376 175.105 176.519 -0.062 0.000 1.137 188 W CA -0.908 56.392 57.345 -0.076 0.000 1.100 188 W CB 0.419 29.788 29.460 -0.152 0.000 1.503 188 W HN 0.638 nan 8.180 nan 0.000 0.601 189 c N -0.979 117.508 118.600 -0.189 0.000 3.253 189 c HA 0.667 5.237 4.570 0.000 0.000 0.342 189 c C -1.155 172.669 174.090 -0.443 0.000 1.306 189 c CA -1.028 54.879 56.329 -0.703 0.000 1.207 189 c CB 0.579 42.786 42.510 -0.504 0.000 1.479 189 c HN 0.523 nan 8.230 nan 0.000 0.469 190 F N 1.873 121.518 119.950 -0.509 0.000 2.399 190 F HA 0.513 5.040 4.527 0.000 0.000 0.342 190 F C 1.382 177.044 175.800 -0.229 0.000 1.106 190 F CA 0.422 58.255 58.000 -0.279 0.000 1.196 190 F CB 1.158 39.946 39.000 -0.354 0.000 1.163 190 F HN 0.692 nan 8.300 nan 0.000 0.547 191 T N 1.123 115.691 114.554 0.023 0.000 2.897 191 T HA 0.117 4.467 4.350 0.000 0.000 0.294 191 T C 0.994 175.787 174.700 0.155 0.000 1.004 191 T CA -0.361 61.769 62.100 0.050 0.000 1.106 191 T CB 0.966 69.855 68.868 0.034 0.000 0.949 191 T HN 0.701 nan 8.240 nan 0.000 0.520 192 S N 1.725 117.471 115.700 0.078 0.000 2.650 192 S HA 0.032 4.502 4.470 0.000 0.000 0.219 192 S C 0.527 175.171 174.600 0.074 0.000 0.960 192 S CA -0.377 57.862 58.200 0.065 0.000 0.925 192 S CB -0.373 62.837 63.200 0.017 0.000 0.775 192 S HN 0.577 nan 8.310 nan 0.000 0.525 193 N N 2.016 120.789 118.700 0.122 0.000 2.425 193 N HA 0.438 5.178 4.740 0.000 0.000 0.268 193 N C -2.256 173.355 175.510 0.169 0.000 0.991 193 N CA -2.462 50.648 53.050 0.101 0.000 0.931 193 N CB 1.765 40.293 38.487 0.069 0.000 1.130 193 N HN -0.153 nan 8.380 nan 0.000 0.493 194 P HA -0.092 nan 4.420 nan 0.000 0.218 194 P C 0.224 177.566 177.300 0.071 0.000 1.148 194 P CA 1.167 64.238 63.100 -0.049 0.000 0.822 194 P CB 0.406 32.069 31.700 -0.063 0.000 0.784 195 E N -1.391 118.855 120.200 0.077 0.000 2.481 195 E HA 0.031 4.381 4.350 0.000 0.000 0.195 195 E C -0.055 176.589 176.600 0.073 0.000 1.047 195 E CA 0.365 56.804 56.400 0.066 0.000 0.867 195 E CB -0.082 29.635 29.700 0.028 0.000 0.858 195 E HN 0.049 nan 8.360 nan 0.000 0.513 196 V N 1.159 121.145 119.914 0.120 0.000 2.443 196 V HA 0.231 4.351 4.120 0.000 0.000 0.272 196 V C 1.030 177.062 176.094 -0.103 0.000 1.002 196 V CA -0.770 61.530 62.300 -0.001 0.000 0.840 196 V CB 1.393 33.195 31.823 -0.034 0.000 1.042 196 V HN 0.034 nan 8.190 nan 0.000 0.446 197 R N 4.112 124.469 120.500 -0.237 0.000 2.115 197 R HA -0.130 4.210 4.340 0.000 0.000 0.239 197 R C 0.556 176.590 176.300 -0.443 0.000 1.133 197 R CA 2.557 58.186 56.100 -0.785 0.000 0.935 197 R CB 0.023 30.226 30.300 -0.162 0.000 0.853 197 R HN 0.743 nan 8.270 nan 0.000 0.433 198 Y N -3.285 116.903 120.300 -0.187 0.000 2.705 198 Y HA 0.716 5.266 4.550 0.000 0.000 0.332 198 Y C -0.991 174.850 175.900 -0.099 0.000 1.157 198 Y CA -1.388 56.620 58.100 -0.152 0.000 1.091 198 Y CB 1.246 39.562 38.460 -0.241 0.000 1.301 198 Y HN 0.149 nan 8.280 nan 0.000 0.488 199 E N 0.007 120.367 120.200 0.267 0.000 2.389 199 E HA 0.465 4.815 4.350 0.000 0.000 0.281 199 E C -2.069 174.655 176.600 0.208 0.000 1.111 199 E CA -0.725 55.772 56.400 0.161 0.000 0.869 199 E CB 2.523 32.243 29.700 0.033 0.000 1.259 199 E HN 0.616 nan 8.360 nan 0.000 0.434 200 V N 0.919 120.919 119.914 0.142 0.000 3.036 200 V HA 0.395 4.515 4.120 0.000 0.000 0.308 200 V C 0.179 176.318 176.094 0.076 0.000 1.070 200 V CA -0.503 61.886 62.300 0.148 0.000 1.056 200 V CB 1.210 33.086 31.823 0.089 0.000 1.084 200 V HN 0.747 nan 8.190 nan 0.000 0.471 201 c N 0.821 119.450 118.600 0.048 0.000 2.397 201 c HA 0.368 4.938 4.570 0.000 0.000 0.343 201 c C 0.632 174.703 174.090 -0.031 0.000 1.188 201 c CA -0.645 55.684 56.329 0.000 0.000 1.992 201 c CB 0.889 43.388 42.510 -0.018 0.000 2.358 201 c HN 0.833 nan 8.230 nan 0.000 0.518 202 D N 1.559 121.938 120.400 -0.034 0.000 2.982 202 D HA 0.213 4.854 4.640 0.000 0.000 0.238 202 D C 0.132 176.388 176.300 -0.073 0.000 1.168 202 D CA 0.311 54.285 54.000 -0.042 0.000 0.947 202 D CB -0.345 40.439 40.800 -0.026 0.000 1.147 202 D HN 0.399 nan 8.370 nan 0.000 0.450 203 I N 1.947 122.442 120.570 -0.124 0.000 2.347 203 I HA 0.136 4.306 4.170 0.000 0.000 0.294 203 I C -1.818 174.223 176.117 -0.127 0.000 1.090 203 I CA -1.826 59.364 61.300 -0.183 0.000 1.314 203 I CB 0.478 38.244 38.000 -0.391 0.000 1.423 203 I HN -0.167 nan 8.210 nan 0.000 0.503 204 P HA -0.066 nan 4.420 nan 0.000 0.263 204 P C -0.553 176.717 177.300 -0.050 0.000 1.175 204 P CA 0.021 63.089 63.100 -0.054 0.000 0.761 204 P CB 0.417 32.095 31.700 -0.037 0.000 0.794 205 Q N 2.306 122.084 119.800 -0.036 0.000 2.259 205 Q HA 0.173 4.513 4.340 0.000 0.000 0.249 205 Q C -0.181 175.810 176.000 -0.015 0.000 0.914 205 Q CA -0.153 55.634 55.803 -0.025 0.000 0.904 205 Q CB 0.318 29.044 28.738 -0.020 0.000 1.213 205 Q HN 0.515 nan 8.270 nan 0.000 0.428 206 c N 1.482 120.078 118.600 -0.008 0.000 2.454 206 c HA 0.578 5.148 4.570 0.000 0.000 0.321 206 c C 0.044 174.133 174.090 -0.002 0.000 1.299 206 c CA -0.484 55.843 56.329 -0.003 0.000 1.683 206 c CB -1.982 40.531 42.510 0.003 0.000 1.772 206 c HN 0.642 nan 8.230 nan 0.000 0.596 207 S N -0.068 115.630 115.700 -0.003 0.000 2.686 207 S HA 0.399 4.869 4.470 0.000 0.000 0.272 207 S C -1.525 173.073 174.600 -0.002 0.000 0.937 207 S CA -0.458 57.740 58.200 -0.002 0.000 1.009 207 S CB 0.691 63.892 63.200 0.001 0.000 1.276 207 S HN 0.743 nan 8.310 nan 0.000 0.459 208 E N 0.000 120.199 120.200 -0.001 0.000 2.725 208 E HA 0.000 4.350 4.350 0.000 0.000 0.291 208 E CA 0.000 56.399 56.400 -0.001 0.000 0.976 208 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 208 E HN 0.000 nan 8.360 nan 0.000 0.440