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 2ibg_1_G DATA FIRST_RESID 99 DATA SEQUENCE LYPLVLKQTI PNLSEYTNSA SGPLEGVXXX XXXXFKDLVP NYNRDILFRX DATA SEQUENCE XXXXXXXRLM SKRCKEKLNV LAYSVMNEWP GIRLLVTESW DEDYHHGQES DATA SEQUENCE LHYEGRAVTI ATSDRDQSKY GMLARLAVEA GFDWVSYVSR RHIYCSVKS 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 99 L HA 0.000 nan 4.340 nan 0.000 0.249 99 L C 0.000 176.793 176.870 -0.129 0.000 1.165 99 L CA 0.000 54.762 54.840 -0.130 0.000 0.813 99 L CB 0.000 42.028 42.059 -0.052 0.000 0.961 100 Y N 2.873 123.182 120.300 0.015 0.000 2.336 100 Y HA 0.321 4.871 4.550 -0.000 0.000 0.335 100 Y C -1.727 174.195 175.900 0.037 0.000 1.046 100 Y CA -1.705 56.410 58.100 0.026 0.000 1.198 100 Y CB 1.377 39.850 38.460 0.022 0.000 1.182 100 Y HN 0.273 nan 8.280 nan 0.000 0.502 101 P HA 0.072 nan 4.420 nan 0.000 0.274 101 P C -0.811 176.590 177.300 0.170 0.000 1.237 101 P CA -0.389 62.821 63.100 0.183 0.000 0.793 101 P CB 1.163 32.977 31.700 0.190 0.000 0.977 102 L N 1.154 122.477 121.223 0.166 0.000 2.472 102 L HA 0.199 4.539 4.340 -0.000 0.000 0.260 102 L C 0.884 177.926 176.870 0.287 0.000 1.209 102 L CA 0.062 55.019 54.840 0.194 0.000 0.817 102 L CB 0.176 42.351 42.059 0.194 0.000 1.106 102 L HN 0.133 nan 8.230 nan 0.000 0.479 103 V N 1.626 121.629 119.914 0.147 0.000 2.994 103 V HA 0.369 4.489 4.120 -0.000 0.000 0.318 103 V C -0.277 175.579 176.094 -0.398 0.000 1.085 103 V CA -1.137 61.132 62.300 -0.051 0.000 0.998 103 V CB 2.110 33.889 31.823 -0.073 0.000 1.063 103 V HN 0.596 nan 8.190 nan 0.000 0.447 104 L N 5.771 126.518 121.223 -0.793 0.000 2.578 104 L HA 0.186 4.526 4.340 -0.000 0.000 0.279 104 L C 0.975 177.603 176.870 -0.403 0.000 1.227 104 L CA 0.753 55.028 54.840 -0.942 0.000 0.900 104 L CB -0.361 41.319 42.059 -0.631 0.000 1.144 104 L HN 0.764 nan 8.230 nan 0.000 0.496 105 K N 1.550 121.785 120.400 -0.275 0.000 3.553 105 K HA -0.251 4.069 4.320 -0.000 0.000 0.303 105 K C 0.209 176.759 176.600 -0.082 0.000 1.327 105 K CA 1.447 57.661 56.287 -0.121 0.000 0.983 105 K CB -1.451 30.986 32.500 -0.104 0.000 1.275 105 K HN 0.887 nan 8.250 nan 0.000 0.453 106 Q N 1.414 121.167 119.800 -0.079 0.000 2.293 106 Q HA 0.290 4.630 4.340 -0.000 0.000 0.251 106 Q C -0.178 175.771 176.000 -0.086 0.000 0.930 106 Q CA 0.294 56.066 55.803 -0.052 0.000 0.893 106 Q CB 0.922 29.644 28.738 -0.026 0.000 1.215 106 Q HN 0.274 nan 8.270 nan 0.000 0.425 107 T N 1.500 115.978 114.554 -0.126 0.000 2.861 107 T HA 0.678 5.028 4.350 -0.000 0.000 0.287 107 T C -0.486 174.085 174.700 -0.215 0.000 1.003 107 T CA -0.759 61.160 62.100 -0.301 0.000 0.977 107 T CB 0.807 69.455 68.868 -0.367 0.000 0.996 107 T HN 0.528 nan 8.240 nan 0.000 0.448 108 I N 4.427 124.815 120.570 -0.303 0.000 2.478 108 I HA 0.401 4.571 4.170 -0.000 0.000 0.287 108 I C -2.347 173.699 176.117 -0.119 0.000 1.042 108 I CA -2.756 58.466 61.300 -0.130 0.000 1.067 108 I CB 2.886 40.849 38.000 -0.062 0.000 1.233 108 I HN 0.489 nan 8.210 nan 0.000 0.431 109 P HA 0.023 nan 4.420 nan 0.000 0.272 109 P C -0.358 177.022 177.300 0.135 0.000 1.240 109 P CA -0.378 62.792 63.100 0.118 0.000 0.791 109 P CB 0.688 32.491 31.700 0.173 0.000 0.978 110 N N 0.984 119.741 118.700 0.096 0.000 3.105 110 N HA 0.095 4.835 4.740 -0.000 0.000 0.309 110 N C -0.446 175.145 175.510 0.135 0.000 1.291 110 N CA 0.435 53.544 53.050 0.099 0.000 1.153 110 N CB -1.195 37.325 38.487 0.055 0.000 1.447 110 N HN 0.348 nan 8.380 nan 0.000 0.555 111 L N -1.192 120.166 121.223 0.224 0.000 2.322 111 L HA 0.389 4.729 4.340 -0.000 0.000 0.252 111 L C 0.453 177.449 176.870 0.210 0.000 1.055 111 L CA -1.032 53.911 54.840 0.171 0.000 0.849 111 L CB 1.488 43.619 42.059 0.121 0.000 1.446 111 L HN -0.157 nan 8.230 nan 0.000 0.416 112 S N -0.064 115.644 115.700 0.013 0.000 2.579 112 S HA -0.023 4.447 4.470 -0.000 0.000 0.275 112 S C 0.962 175.194 174.600 -0.613 0.000 1.345 112 S CA -0.091 57.982 58.200 -0.212 0.000 1.031 112 S CB 1.090 64.182 63.200 -0.180 0.000 0.892 112 S HN 0.715 nan 8.310 nan 0.000 0.529 113 E N 1.557 120.968 120.200 -1.314 0.000 2.085 113 E HA -0.190 4.160 4.350 -0.000 0.000 0.194 113 E C 0.446 176.552 176.600 -0.823 0.000 0.994 113 E CA 1.506 56.785 56.400 -1.869 0.000 0.801 113 E CB -0.091 28.271 29.700 -2.231 0.000 0.743 113 E HN 0.861 nan 8.360 nan 0.000 0.453 114 Y N 0.230 120.295 120.300 -0.393 0.000 2.471 114 Y HA 0.104 4.654 4.550 -0.000 0.000 0.286 114 Y C 1.048 176.869 175.900 -0.131 0.000 1.188 114 Y CA -0.463 57.513 58.100 -0.207 0.000 1.286 114 Y CB 0.450 38.816 38.460 -0.157 0.000 1.072 114 Y HN -0.073 nan 8.280 nan 0.000 0.517 115 T N 0.452 114.986 114.554 -0.034 0.000 2.868 115 T HA -0.004 4.345 4.350 -0.000 0.000 0.292 115 T C 1.341 176.054 174.700 0.021 0.000 1.028 115 T CA -0.311 61.789 62.100 0.001 0.000 1.059 115 T CB 0.580 69.443 68.868 -0.008 0.000 0.991 115 T HN 0.263 nan 8.240 nan 0.000 0.531 116 N N 1.311 120.028 118.700 0.028 0.000 2.104 116 N HA -0.105 4.635 4.740 -0.000 0.000 0.190 116 N C 2.013 177.548 175.510 0.042 0.000 1.024 116 N CA 1.767 54.836 53.050 0.033 0.000 0.853 116 N CB -0.394 38.108 38.487 0.026 0.000 1.008 116 N HN 0.702 nan 8.380 nan 0.000 0.424 117 S N -1.106 114.622 115.700 0.047 0.000 2.593 117 S HA 0.394 4.864 4.470 -0.000 0.000 0.217 117 S C 1.301 175.958 174.600 0.095 0.000 0.966 117 S CA 0.218 58.455 58.200 0.062 0.000 0.914 117 S CB 0.292 63.526 63.200 0.058 0.000 0.776 117 S HN 0.329 nan 8.310 nan 0.000 0.523 118 A N 2.131 125.007 122.820 0.094 0.000 3.802 118 A HA 0.588 4.908 4.320 -0.000 0.000 0.184 118 A C 2.070 179.732 177.584 0.129 0.000 1.893 118 A CA 0.561 52.686 52.037 0.147 0.000 1.357 118 A CB -0.774 18.248 19.000 0.038 0.000 1.178 118 A HN 0.399 nan 8.150 nan 0.000 0.371 119 S N -1.622 114.128 115.700 0.084 0.000 2.499 119 S HA 0.476 4.946 4.470 -0.000 0.000 0.225 119 S C 0.771 175.423 174.600 0.086 0.000 1.050 119 S CA 0.720 58.983 58.200 0.106 0.000 0.928 119 S CB 0.306 63.586 63.200 0.134 0.000 0.803 119 S HN 1.992 nan 8.310 nan 0.000 0.506 120 G N 2.190 111.039 108.800 0.082 0.000 2.612 120 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.686 120 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.686 120 G C -3.404 171.551 174.900 0.093 0.000 1.274 120 G CA -1.019 44.124 45.100 0.072 0.000 0.849 120 G HN 0.107 nan 8.290 nan 0.000 0.595 121 P HA 0.418 nan 4.420 nan 0.000 0.272 121 P C 0.334 177.533 177.300 -0.169 0.000 1.240 121 P CA -0.321 62.718 63.100 -0.102 0.000 0.791 121 P CB 0.470 32.123 31.700 -0.077 0.000 0.978 122 L N 1.644 122.654 121.223 -0.355 0.000 2.453 122 L HA 0.026 4.366 4.340 -0.000 0.000 0.272 122 L C 1.847 178.655 176.870 -0.103 0.000 1.182 122 L CA 0.311 55.001 54.840 -0.250 0.000 0.858 122 L CB -0.159 41.699 42.059 -0.335 0.000 1.120 122 L HN 0.351 nan 8.230 nan 0.000 0.474 123 E N 2.108 122.287 120.200 -0.035 0.000 2.075 123 E HA 0.310 4.660 4.350 -0.000 0.000 0.193 123 E C 0.671 177.286 176.600 0.026 0.000 0.950 123 E CA 0.645 57.044 56.400 -0.001 0.000 0.859 123 E CB 0.189 29.897 29.700 0.015 0.000 0.846 123 E HN 0.709 nan 8.360 nan 0.000 0.467 124 G N 0.510 109.346 108.800 0.061 0.000 2.733 124 G HA2 0.437 4.397 3.960 -0.000 0.000 0.297 124 G HA3 0.437 4.397 3.960 -0.000 0.000 0.297 124 G C -0.537 174.453 174.900 0.150 0.000 1.452 124 G CA -0.632 44.523 45.100 0.092 0.000 0.940 124 G HN 0.003 nan 8.290 nan 0.000 0.547 134 K N 0.982 121.313 120.400 -0.114 0.000 2.362 134 K HA -0.068 4.252 4.320 -0.000 0.000 0.200 134 K C 0.926 177.400 176.600 -0.210 0.000 1.046 134 K CA 1.570 57.748 56.287 -0.182 0.000 0.952 134 K CB -0.137 32.338 32.500 -0.042 0.000 0.753 134 K HN 0.354 nan 8.250 nan 0.000 0.466 135 D N 0.652 120.943 120.400 -0.180 0.000 2.178 135 D HA -0.098 4.542 4.640 -0.000 0.000 0.202 135 D C 0.655 176.832 176.300 -0.204 0.000 0.974 135 D CA 0.644 54.553 54.000 -0.151 0.000 0.841 135 D CB -0.181 40.560 40.800 -0.100 0.000 0.953 135 D HN 0.019 nan 8.370 nan 0.000 0.478 136 L N 0.148 121.181 121.223 -0.318 0.000 2.474 136 L HA 0.182 4.522 4.340 -0.000 0.000 0.259 136 L C 0.280 176.955 176.870 -0.326 0.000 1.232 136 L CA 0.180 54.808 54.840 -0.353 0.000 0.821 136 L CB 0.489 42.217 42.059 -0.552 0.000 1.108 136 L HN -0.193 nan 8.230 nan 0.000 0.495 137 V N 1.542 121.294 119.914 -0.271 0.000 2.969 137 V HA 0.553 4.673 4.120 -0.000 0.000 0.304 137 V C -2.541 173.406 176.094 -0.245 0.000 1.192 137 V CA -1.574 60.589 62.300 -0.228 0.000 0.962 137 V CB 2.715 34.445 31.823 -0.154 0.000 1.045 137 V HN 0.650 nan 8.190 nan 0.000 0.428 138 P HA 0.178 nan 4.420 nan 0.000 0.276 138 P C -0.996 176.006 177.300 -0.497 0.000 1.230 138 P CA 0.024 62.841 63.100 -0.472 0.000 0.776 138 P CB 0.416 31.713 31.700 -0.672 0.000 0.888 139 N N 2.384 120.812 118.700 -0.453 0.000 2.439 139 N HA 0.146 4.886 4.740 -0.000 0.000 0.249 139 N C -0.351 174.965 175.510 -0.323 0.000 1.003 139 N CA -0.416 52.483 53.050 -0.252 0.000 0.942 139 N CB 0.240 38.742 38.487 0.026 0.000 1.115 139 N HN 0.322 nan 8.380 nan 0.000 0.505 140 Y N 1.467 121.765 120.300 -0.004 0.000 2.524 140 Y HA 0.181 4.731 4.550 -0.000 0.000 0.266 140 Y C 0.538 176.480 175.900 0.070 0.000 1.180 140 Y CA -0.680 57.424 58.100 0.006 0.000 1.244 140 Y CB -0.545 37.908 38.460 -0.012 0.000 1.125 140 Y HN 0.554 nan 8.280 nan 0.000 0.524 141 N N 2.084 120.922 118.700 0.229 0.000 2.365 141 N HA -0.116 4.624 4.740 -0.000 0.000 0.265 141 N C 1.507 177.150 175.510 0.221 0.000 1.288 141 N CA 0.419 53.589 53.050 0.200 0.000 0.869 141 N CB 0.480 39.074 38.487 0.177 0.000 1.071 141 N HN 0.297 nan 8.380 nan 0.000 0.480 142 R N 2.842 123.442 120.500 0.166 0.000 2.236 142 R HA -0.047 4.293 4.340 -0.000 0.000 0.208 142 R C -0.218 176.156 176.300 0.124 0.000 1.036 142 R CA 0.747 56.933 56.100 0.144 0.000 1.001 142 R CB 0.238 30.600 30.300 0.102 0.000 0.896 142 R HN 0.513 nan 8.270 nan 0.000 0.464 143 D N 0.527 120.997 120.400 0.118 0.000 2.347 143 D HA 0.055 4.695 4.640 -0.000 0.000 0.215 143 D C 0.375 176.718 176.300 0.071 0.000 0.976 143 D CA 0.711 54.765 54.000 0.090 0.000 0.884 143 D CB 0.206 41.066 40.800 0.099 0.000 0.915 143 D HN 0.292 nan 8.370 nan 0.000 0.526 144 I N 1.100 121.726 120.570 0.093 0.000 2.412 144 I HA 0.232 4.402 4.170 -0.000 0.000 0.296 144 I C -0.093 176.029 176.117 0.008 0.000 0.987 144 I CA -0.767 60.526 61.300 -0.012 0.000 1.180 144 I CB 2.003 39.952 38.000 -0.086 0.000 1.340 144 I HN -0.357 nan 8.210 nan 0.000 0.455 145 L N 5.436 126.584 121.223 -0.125 0.000 2.325 145 L HA 0.527 4.867 4.340 -0.000 0.000 0.279 145 L C -1.091 175.627 176.870 -0.253 0.000 1.054 145 L CA -0.439 54.377 54.840 -0.040 0.000 0.804 145 L CB 1.055 43.104 42.059 -0.016 0.000 1.200 145 L HN 0.417 nan 8.230 nan 0.000 0.436 146 F N 1.298 121.266 119.950 0.031 0.000 2.507 146 F HA 0.493 5.020 4.527 -0.000 0.000 0.328 146 F C 0.432 176.243 175.800 0.019 0.000 1.136 146 F CA -0.719 57.295 58.000 0.024 0.000 0.930 146 F CB 1.765 40.784 39.000 0.031 0.000 1.166 146 F HN 0.399 nan 8.300 nan 0.000 0.436 157 L N 2.790 123.996 121.223 -0.027 0.000 2.331 157 L HA 0.658 4.998 4.340 -0.000 0.000 0.275 157 L C -0.119 176.771 176.870 0.034 0.000 1.022 157 L CA -0.138 54.668 54.840 -0.056 0.000 0.812 157 L CB 1.527 43.539 42.059 -0.079 0.000 1.257 157 L HN 0.290 nan 8.230 nan 0.000 0.435 158 M N 0.546 120.108 119.600 -0.063 0.000 3.012 158 M HA 0.453 4.933 4.480 -0.000 0.000 0.272 158 M C -0.774 175.480 176.300 -0.077 0.000 1.187 158 M CA -0.781 54.515 55.300 -0.006 0.000 0.813 158 M CB 1.568 34.204 32.600 0.061 0.000 1.626 158 M HN 0.465 nan 8.290 nan 0.000 0.507 159 S N 0.414 116.090 115.700 -0.041 0.000 2.600 159 S HA 0.235 4.705 4.470 -0.000 0.000 0.265 159 S C 0.670 175.236 174.600 -0.057 0.000 1.325 159 S CA 0.212 58.376 58.200 -0.059 0.000 1.002 159 S CB 1.441 64.623 63.200 -0.030 0.000 0.921 159 S HN 0.964 nan 8.310 nan 0.000 0.554 160 K N 1.061 121.421 120.400 -0.066 0.000 2.057 160 K HA -0.130 4.190 4.320 -0.000 0.000 0.207 160 K C 2.462 179.025 176.600 -0.062 0.000 1.049 160 K CA 1.317 57.566 56.287 -0.063 0.000 0.931 160 K CB -0.240 32.223 32.500 -0.062 0.000 0.714 160 K HN 0.734 nan 8.250 nan 0.000 0.440 161 R N 0.160 120.623 120.500 -0.062 0.000 2.073 161 R HA -0.160 4.180 4.340 -0.000 0.000 0.234 161 R C 2.465 178.693 176.300 -0.119 0.000 1.134 161 R CA 1.799 57.848 56.100 -0.085 0.000 0.952 161 R CB -0.789 29.471 30.300 -0.067 0.000 0.850 161 R HN 0.412 nan 8.270 nan 0.000 0.433 162 C N 1.126 120.388 119.300 -0.064 0.000 2.393 162 C HA -0.174 4.286 4.460 -0.000 0.000 0.276 162 C C 2.710 177.686 174.990 -0.022 0.000 1.215 162 C CA 1.614 60.623 59.018 -0.016 0.000 1.743 162 C CB -0.839 26.938 27.740 0.062 0.000 2.044 162 C HN 0.586 nan 8.230 nan 0.000 0.464 163 K N 0.432 120.824 120.400 -0.013 0.000 2.009 163 K HA -0.244 4.076 4.320 -0.000 0.000 0.210 163 K C 2.197 178.775 176.600 -0.036 0.000 1.049 163 K CA 2.175 58.463 56.287 0.002 0.000 0.929 163 K CB -0.564 31.928 32.500 -0.012 0.000 0.714 163 K HN 0.721 nan 8.250 nan 0.000 0.440 164 E N 0.531 120.684 120.200 -0.078 0.000 2.033 164 E HA -0.272 4.078 4.350 -0.000 0.000 0.199 164 E C 1.826 178.340 176.600 -0.143 0.000 1.011 164 E CA 1.831 58.173 56.400 -0.096 0.000 0.815 164 E CB 0.041 29.678 29.700 -0.105 0.000 0.755 164 E HN 0.118 nan 8.360 nan 0.000 0.451 165 K N -0.002 120.231 120.400 -0.278 0.000 2.217 165 K HA -0.067 4.253 4.320 -0.000 0.000 0.202 165 K C 1.860 178.242 176.600 -0.363 0.000 1.051 165 K CA 0.391 56.396 56.287 -0.471 0.000 0.952 165 K CB -0.166 31.792 32.500 -0.902 0.000 0.736 165 K HN 0.128 nan 8.250 nan 0.000 0.453 166 L N 0.797 121.936 121.223 -0.140 0.000 2.109 166 L HA -0.080 4.260 4.340 -0.000 0.000 0.207 166 L C 1.262 178.192 176.870 0.100 0.000 1.086 166 L CA 1.565 56.503 54.840 0.164 0.000 0.760 166 L CB -0.357 41.830 42.059 0.214 0.000 0.910 166 L HN 0.165 nan 8.230 nan 0.000 0.437 167 N N -0.922 117.804 118.700 0.044 0.000 2.188 167 N HA -0.113 4.627 4.740 -0.000 0.000 0.184 167 N C 1.855 177.402 175.510 0.062 0.000 1.018 167 N CA 1.486 54.570 53.050 0.057 0.000 0.858 167 N CB -0.326 38.182 38.487 0.035 0.000 0.989 167 N HN 0.209 nan 8.380 nan 0.000 0.426 168 V N 1.217 121.142 119.914 0.018 0.000 2.358 168 V HA -0.157 3.963 4.120 -0.000 0.000 0.246 168 V C 2.323 178.476 176.094 0.100 0.000 1.047 168 V CA 0.987 63.304 62.300 0.029 0.000 1.035 168 V CB -0.562 31.242 31.823 -0.030 0.000 0.658 168 V HN 0.202 nan 8.190 nan 0.000 0.452 169 L N 1.136 122.427 121.223 0.113 0.000 2.046 169 L HA -0.084 4.256 4.340 -0.000 0.000 0.208 169 L C 2.444 179.387 176.870 0.122 0.000 1.077 169 L CA 2.361 57.288 54.840 0.145 0.000 0.747 169 L CB -1.053 41.150 42.059 0.239 0.000 0.896 169 L HN 0.216 nan 8.230 nan 0.000 0.432 170 A N -1.327 121.565 122.820 0.120 0.000 1.902 170 A HA -0.299 4.021 4.320 -0.000 0.000 0.217 170 A C 2.336 179.986 177.584 0.109 0.000 1.181 170 A CA 1.895 53.990 52.037 0.098 0.000 0.623 170 A CB -1.243 17.813 19.000 0.094 0.000 0.818 170 A HN 0.662 nan 8.150 nan 0.000 0.443 171 Y N 1.831 122.144 120.300 0.022 0.000 2.200 171 Y HA -0.224 4.326 4.550 -0.000 0.000 0.290 171 Y C 2.828 178.725 175.900 -0.006 0.000 1.137 171 Y CA 2.139 60.245 58.100 0.011 0.000 1.163 171 Y CB -0.237 38.225 38.460 0.003 0.000 0.988 171 Y HN 0.424 nan 8.280 nan 0.000 0.518 172 S N -1.113 114.668 115.700 0.135 0.000 2.402 172 S HA -0.147 4.323 4.470 -0.000 0.000 0.229 172 S C 1.943 176.465 174.600 -0.131 0.000 1.021 172 S CA 1.124 59.325 58.200 0.001 0.000 0.974 172 S CB -1.059 62.175 63.200 0.056 0.000 0.800 172 S HN 0.262 nan 8.310 nan 0.000 0.484 173 V N 3.551 123.438 119.914 -0.045 0.000 2.295 173 V HA -0.211 3.908 4.120 -0.000 0.000 0.246 173 V C 2.717 178.828 176.094 0.027 0.000 1.049 173 V CA 2.278 64.596 62.300 0.031 0.000 1.024 173 V CB -0.920 31.006 31.823 0.172 0.000 0.648 173 V HN 0.782 nan 8.190 nan 0.000 0.447 174 M N -0.858 118.710 119.600 -0.053 0.000 2.492 174 M HA -0.024 4.456 4.480 -0.000 0.000 0.262 174 M C 1.545 177.753 176.300 -0.153 0.000 1.090 174 M CA 1.722 56.983 55.300 -0.066 0.000 1.110 174 M CB -0.400 32.148 32.600 -0.087 0.000 1.407 174 M HN 0.272 nan 8.290 nan 0.000 0.470 175 N N 0.566 119.101 118.700 -0.274 0.000 2.415 175 N HA -0.057 4.683 4.740 -0.000 0.000 0.174 175 N C 1.497 176.867 175.510 -0.233 0.000 1.048 175 N CA 0.789 53.676 53.050 -0.271 0.000 0.895 175 N CB 0.243 38.503 38.487 -0.377 0.000 1.036 175 N HN 0.444 nan 8.380 nan 0.000 0.449 176 E N 0.246 120.248 120.200 -0.330 0.000 2.028 176 E HA -0.090 4.260 4.350 -0.000 0.000 0.191 176 E C -0.193 176.092 176.600 -0.525 0.000 0.988 176 E CA 1.079 57.135 56.400 -0.573 0.000 0.799 176 E CB 0.129 29.207 29.700 -1.037 0.000 0.755 176 E HN 0.170 nan 8.360 nan 0.000 0.447 177 W N 1.487 122.760 121.300 -0.045 0.000 2.413 177 W HA 0.359 5.019 4.660 -0.000 0.000 0.308 177 W C -2.445 174.047 176.519 -0.044 0.000 0.997 177 W CA -2.837 54.487 57.345 -0.035 0.000 1.447 177 W CB 0.469 29.916 29.460 -0.021 0.000 1.263 177 W HN -0.031 nan 8.180 nan 0.000 0.416 178 P HA 0.042 nan 4.420 nan 0.000 0.262 178 P C 1.044 178.389 177.300 0.076 0.000 1.182 178 P CA 1.728 64.864 63.100 0.060 0.000 0.761 178 P CB 0.571 32.291 31.700 0.033 0.000 0.795 179 G N 2.185 111.014 108.800 0.049 0.000 2.179 179 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.260 179 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.260 179 G C 0.042 174.970 174.900 0.047 0.000 0.977 179 G CA -0.400 44.724 45.100 0.041 0.000 0.641 179 G HN 0.442 nan 8.290 nan 0.000 0.533 180 I N -0.081 120.539 120.570 0.082 0.000 2.493 180 I HA 0.716 4.886 4.170 -0.000 0.000 0.298 180 I C 0.481 176.650 176.117 0.086 0.000 0.998 180 I CA -1.285 60.064 61.300 0.081 0.000 1.137 180 I CB 1.737 39.809 38.000 0.119 0.000 1.310 180 I HN 0.057 nan 8.210 nan 0.000 0.445 181 R N 2.939 123.471 120.500 0.053 0.000 2.750 181 R HA 0.542 4.882 4.340 -0.000 0.000 0.281 181 R C -0.841 175.473 176.300 0.023 0.000 0.972 181 R CA -0.906 55.218 56.100 0.040 0.000 0.912 181 R CB 1.698 32.010 30.300 0.021 0.000 1.187 181 R HN 0.431 nan 8.270 nan 0.000 0.464 182 L N 2.622 123.854 121.223 0.014 0.000 2.559 182 L HA 0.183 4.523 4.340 -0.000 0.000 0.282 182 L C -1.026 175.774 176.870 -0.116 0.000 1.232 182 L CA 0.417 55.234 54.840 -0.037 0.000 0.885 182 L CB 0.252 42.290 42.059 -0.035 0.000 1.131 182 L HN 0.590 nan 8.230 nan 0.000 0.498 183 L N 6.231 127.366 121.223 -0.147 0.000 2.372 183 L HA 0.519 4.859 4.340 -0.000 0.000 0.274 183 L C -1.027 175.699 176.870 -0.241 0.000 0.988 183 L CA -0.302 54.425 54.840 -0.188 0.000 0.833 183 L CB 1.654 43.649 42.059 -0.107 0.000 1.236 183 L HN 0.376 nan 8.230 nan 0.000 0.410 184 V N 4.294 123.985 119.914 -0.372 0.000 2.432 184 V HA 0.266 4.386 4.120 -0.000 0.000 0.271 184 V C 1.323 177.336 176.094 -0.135 0.000 1.046 184 V CA 0.400 62.526 62.300 -0.289 0.000 0.945 184 V CB 1.012 32.586 31.823 -0.414 0.000 0.992 184 V HN 0.933 nan 8.190 nan 0.000 0.471 185 T N 0.811 115.307 114.554 -0.096 0.000 3.044 185 T HA 0.241 4.590 4.350 -0.000 0.000 0.250 185 T C 0.348 175.034 174.700 -0.023 0.000 1.081 185 T CA 0.209 62.273 62.100 -0.060 0.000 1.040 185 T CB 0.308 69.115 68.868 -0.101 0.000 0.962 185 T HN 0.667 nan 8.240 nan 0.000 0.506 186 E N -0.164 120.044 120.200 0.013 0.000 2.431 186 E HA 0.431 4.781 4.350 -0.000 0.000 0.287 186 E C -0.561 176.151 176.600 0.188 0.000 1.032 186 E CA -0.196 56.249 56.400 0.076 0.000 0.839 186 E CB 1.361 31.051 29.700 -0.016 0.000 1.218 186 E HN 0.194 nan 8.360 nan 0.000 0.424 187 S N 2.441 118.293 115.700 0.254 0.000 3.697 187 S HA 0.306 4.776 4.470 -0.000 0.000 0.184 187 S C -0.293 174.576 174.600 0.449 0.000 1.045 187 S CA -0.586 57.811 58.200 0.328 0.000 1.330 187 S CB -0.383 62.985 63.200 0.281 0.000 1.393 187 S HN 0.571 nan 8.310 nan 0.000 0.855 188 W N 3.685 125.103 121.300 0.197 0.000 2.322 188 W HA 0.535 5.195 4.660 -0.000 0.000 0.328 188 W C -0.926 175.722 176.519 0.214 0.000 1.395 188 W CA 0.204 57.669 57.345 0.200 0.000 1.267 188 W CB 0.039 29.579 29.460 0.134 0.000 1.259 188 W HN 0.515 nan 8.180 nan 0.000 0.560 189 D N 3.900 124.150 120.400 -0.251 0.000 2.502 189 D HA 0.145 4.785 4.640 -0.000 0.000 0.249 189 D C 0.370 176.263 176.300 -0.679 0.000 1.092 189 D CA -0.330 53.461 54.000 -0.348 0.000 0.839 189 D CB 1.410 42.331 40.800 0.203 0.000 1.264 189 D HN 0.617 nan 8.370 nan 0.000 0.511 190 E N 1.504 121.217 120.200 -0.812 0.000 2.562 190 E HA 0.117 4.467 4.350 -0.000 0.000 0.214 190 E C -0.163 176.238 176.600 -0.333 0.000 0.979 190 E CA -0.208 55.825 56.400 -0.613 0.000 1.002 190 E CB 0.316 29.712 29.700 -0.505 0.000 1.048 190 E HN 0.112 nan 8.360 nan 0.000 0.488 191 D N 0.378 120.657 120.400 -0.201 0.000 2.325 191 D HA 0.061 4.701 4.640 -0.000 0.000 0.225 191 D C -0.833 175.524 176.300 0.096 0.000 1.096 191 D CA -0.026 54.002 54.000 0.047 0.000 0.844 191 D CB -0.393 40.519 40.800 0.187 0.000 0.925 191 D HN 0.151 nan 8.370 nan 0.000 0.513 192 Y N -0.028 120.144 120.300 -0.213 0.000 3.001 192 Y HA -0.314 4.236 4.550 -0.000 0.000 0.207 192 Y C 0.835 176.654 175.900 -0.136 0.000 1.231 192 Y CA 0.435 58.409 58.100 -0.210 0.000 1.024 192 Y CB -2.117 36.199 38.460 -0.240 0.000 1.267 192 Y HN 0.427 nan 8.280 nan 0.000 0.501 193 H N -0.235 118.804 119.070 -0.050 0.000 2.537 193 H HA 0.171 4.727 4.556 -0.000 0.000 0.295 193 H C 0.419 175.411 175.328 -0.559 0.000 1.054 193 H CA 0.418 56.289 56.048 -0.295 0.000 1.156 193 H CB 0.381 29.892 29.762 -0.417 0.000 1.468 193 H HN 0.561 nan 8.280 nan 0.000 0.551 194 H N -0.687 118.564 119.070 0.302 0.000 2.907 194 H HA 0.226 4.782 4.556 -0.000 0.000 0.233 194 H C 1.218 176.678 175.328 0.220 0.000 1.285 194 H CA 0.399 56.571 56.048 0.208 0.000 0.981 194 H CB 0.674 30.494 29.762 0.095 0.000 2.255 194 H HN 0.556 nan 8.280 nan 0.000 0.601 195 G N 1.131 110.112 108.800 0.302 0.000 2.645 195 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.239 195 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.239 195 G C 0.813 175.928 174.900 0.359 0.000 1.331 195 G CA 0.316 45.566 45.100 0.251 0.000 0.890 195 G HN 0.387 nan 8.290 nan 0.000 0.572 196 Q N 0.131 120.086 119.800 0.259 0.000 2.046 196 Q HA 0.019 4.359 4.340 -0.000 0.000 0.200 196 Q C 1.017 177.223 176.000 0.343 0.000 0.975 196 Q CA 1.786 57.756 55.803 0.279 0.000 0.836 196 Q CB -0.048 28.785 28.738 0.158 0.000 0.896 196 Q HN 0.686 nan 8.270 nan 0.000 0.428 197 E N -0.127 120.203 120.200 0.216 0.000 2.212 197 E HA 0.511 4.861 4.350 -0.000 0.000 0.270 197 E C -0.944 175.633 176.600 -0.038 0.000 0.956 197 E CA -0.418 56.057 56.400 0.125 0.000 0.825 197 E CB 2.158 31.894 29.700 0.060 0.000 1.167 197 E HN -0.093 nan 8.360 nan 0.000 0.400 198 S N 1.128 116.677 115.700 -0.251 0.000 2.578 198 S HA 0.172 4.642 4.470 -0.000 0.000 0.285 198 S C 0.065 174.510 174.600 -0.258 0.000 1.126 198 S CA -0.632 57.324 58.200 -0.408 0.000 0.878 198 S CB 0.547 63.182 63.200 -0.942 0.000 1.091 198 S HN 0.544 nan 8.310 nan 0.000 0.450 199 L N 3.826 125.026 121.223 -0.040 0.000 2.478 199 L HA 0.074 4.414 4.340 -0.000 0.000 0.223 199 L C 2.035 178.902 176.870 -0.005 0.000 1.140 199 L CA 0.360 55.215 54.840 0.025 0.000 0.842 199 L CB -0.436 41.693 42.059 0.116 0.000 0.953 199 L HN 0.778 nan 8.230 nan 0.000 0.452 200 H N -0.319 118.716 119.070 -0.059 0.000 2.387 200 H HA -0.167 4.389 4.556 -0.000 0.000 0.299 200 H C 1.707 177.194 175.328 0.265 0.000 1.099 200 H CA 1.517 57.578 56.048 0.021 0.000 1.315 200 H CB 0.016 29.701 29.762 -0.129 0.000 1.380 200 H HN 0.314 nan 8.280 nan 0.000 0.513 201 Y N 0.806 121.258 120.300 0.253 0.000 2.632 201 Y HA -0.006 4.544 4.550 -0.000 0.000 0.301 201 Y C 1.491 177.620 175.900 0.382 0.000 1.172 201 Y CA 0.229 58.458 58.100 0.215 0.000 1.328 201 Y CB -0.034 38.447 38.460 0.034 0.000 1.016 201 Y HN 0.366 nan 8.280 nan 0.000 0.529 202 E N -1.695 118.768 120.200 0.439 0.000 2.601 202 E HA 0.245 4.595 4.350 -0.000 0.000 0.219 202 E C 1.311 178.028 176.600 0.194 0.000 0.964 202 E CA 0.337 56.897 56.400 0.268 0.000 1.050 202 E CB 0.661 30.454 29.700 0.155 0.000 1.068 202 E HN 0.290 nan 8.360 nan 0.000 0.496 203 G N 2.721 111.703 108.800 0.304 0.000 2.249 203 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.273 203 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.273 203 G C 0.763 175.720 174.900 0.096 0.000 1.036 203 G CA 0.480 45.698 45.100 0.197 0.000 0.824 203 G HN 0.194 nan 8.290 nan 0.000 0.504 204 R N -0.745 119.799 120.500 0.073 0.000 2.437 204 R HA 0.516 4.856 4.340 -0.000 0.000 0.257 204 R C 0.928 177.208 176.300 -0.032 0.000 0.927 204 R CA 0.759 56.883 56.100 0.040 0.000 1.078 204 R CB 0.884 31.220 30.300 0.059 0.000 1.161 204 R HN 0.672 nan 8.270 nan 0.000 0.529 205 A N 0.880 123.594 122.820 -0.177 0.000 2.401 205 A HA 0.669 4.989 4.320 -0.000 0.000 0.310 205 A C -1.167 176.088 177.584 -0.548 0.000 1.075 205 A CA -0.568 51.140 52.037 -0.547 0.000 0.746 205 A CB 2.287 20.779 19.000 -0.847 0.000 1.277 205 A HN -0.026 nan 8.150 nan 0.000 0.425 206 V N 1.244 120.792 119.914 -0.610 0.000 2.888 206 V HA 0.763 4.883 4.120 -0.000 0.000 0.309 206 V C -0.473 175.447 176.094 -0.291 0.000 1.114 206 V CA 0.134 62.268 62.300 -0.276 0.000 0.940 206 V CB 2.578 34.300 31.823 -0.168 0.000 1.021 206 V HN 1.370 nan 8.190 nan 0.000 0.426 207 T N 5.160 119.673 114.554 -0.067 0.000 2.771 207 T HA 0.781 5.131 4.350 -0.000 0.000 0.281 207 T C -0.444 174.168 174.700 -0.147 0.000 0.982 207 T CA -0.450 61.593 62.100 -0.095 0.000 0.978 207 T CB 1.023 69.747 68.868 -0.239 0.000 0.930 207 T HN 0.977 nan 8.240 nan 0.000 0.447 208 I N -0.023 120.447 120.570 -0.167 0.000 2.846 208 I HA 0.992 5.162 4.170 -0.000 0.000 0.307 208 I C -0.262 175.673 176.117 -0.303 0.000 1.053 208 I CA -1.477 59.688 61.300 -0.225 0.000 1.050 208 I CB 1.876 39.721 38.000 -0.259 0.000 1.239 208 I HN 0.901 nan 8.210 nan 0.000 0.439 209 A N 2.086 124.716 122.820 -0.317 0.000 2.583 209 A HA 0.910 5.230 4.320 -0.000 0.000 0.299 209 A C -0.450 176.993 177.584 -0.235 0.000 1.258 209 A CA -0.115 51.632 52.037 -0.484 0.000 0.682 209 A CB 1.126 19.954 19.000 -0.287 0.000 1.332 209 A HN 0.899 nan 8.150 nan 0.000 0.485 210 T N -1.891 112.627 114.554 -0.059 0.000 2.945 210 T HA 0.501 4.851 4.350 -0.000 0.000 0.286 210 T C 1.126 175.827 174.700 0.001 0.000 1.025 210 T CA 0.303 62.403 62.100 -0.001 0.000 1.039 210 T CB 1.335 70.195 68.868 -0.013 0.000 1.068 210 T HN 1.554 nan 8.240 nan 0.000 0.497 211 S N 0.567 116.258 115.700 -0.014 0.000 2.419 211 S HA -0.169 4.301 4.470 -0.000 0.000 0.233 211 S C 1.275 175.868 174.600 -0.012 0.000 1.016 211 S CA 1.262 59.456 58.200 -0.011 0.000 0.974 211 S CB -0.749 62.449 63.200 -0.005 0.000 0.786 211 S HN 0.906 nan 8.310 nan 0.000 0.492 212 D N 0.413 120.794 120.400 -0.032 0.000 2.339 212 D HA 0.033 4.673 4.640 -0.000 0.000 0.217 212 D C 0.422 176.697 176.300 -0.041 0.000 1.050 212 D CA -0.168 53.804 54.000 -0.047 0.000 0.856 212 D CB -0.518 40.230 40.800 -0.086 0.000 0.922 212 D HN 0.111 nan 8.370 nan 0.000 0.518 213 R N 0.490 120.997 120.500 0.011 0.000 3.610 213 R HA -0.194 4.146 4.340 -0.000 0.000 0.274 213 R C -0.553 175.708 176.300 -0.065 0.000 1.123 213 R CA 0.919 57.056 56.100 0.061 0.000 0.747 213 R CB -2.851 27.474 30.300 0.043 0.000 1.149 213 R HN 0.401 nan 8.270 nan 0.000 0.471 214 D N 1.030 121.329 120.400 -0.169 0.000 2.422 214 D HA 0.099 4.739 4.640 -0.000 0.000 0.227 214 D C 1.201 177.082 176.300 -0.698 0.000 1.190 214 D CA -0.061 53.744 54.000 -0.325 0.000 0.905 214 D CB 0.540 41.160 40.800 -0.302 0.000 1.034 214 D HN 0.214 nan 8.370 nan 0.000 0.507 215 Q N 1.513 120.840 119.800 -0.788 0.000 2.234 215 Q HA -0.153 4.187 4.340 -0.000 0.000 0.206 215 Q C 1.764 177.267 176.000 -0.828 0.000 0.980 215 Q CA 1.374 56.424 55.803 -1.255 0.000 0.869 215 Q CB -0.014 28.426 28.738 -0.497 0.000 0.912 215 Q HN 0.596 nan 8.270 nan 0.000 0.436 216 S N 0.280 115.709 115.700 -0.452 0.000 2.507 216 S HA -0.054 4.416 4.470 -0.000 0.000 0.235 216 S C 1.536 176.028 174.600 -0.179 0.000 0.988 216 S CA 0.605 58.670 58.200 -0.224 0.000 0.944 216 S CB 0.040 63.149 63.200 -0.152 0.000 0.762 216 S HN 0.230 nan 8.310 nan 0.000 0.526 217 K N -0.451 119.756 120.400 -0.321 0.000 2.400 217 K HA 0.120 4.440 4.320 -0.000 0.000 0.194 217 K C 0.976 177.640 176.600 0.108 0.000 1.033 217 K CA 0.270 56.444 56.287 -0.189 0.000 1.021 217 K CB -0.103 32.042 32.500 -0.593 0.000 0.808 217 K HN 0.392 nan 8.250 nan 0.000 0.505 218 Y N 0.448 120.675 120.300 -0.122 0.000 2.293 218 Y HA -0.050 4.500 4.550 -0.000 0.000 0.291 218 Y C 2.451 178.131 175.900 -0.367 0.000 1.137 218 Y CA 0.659 58.602 58.100 -0.261 0.000 1.202 218 Y CB -1.270 36.971 38.460 -0.365 0.000 0.990 218 Y HN 0.091 nan 8.280 nan 0.000 0.537 219 G N -0.241 108.573 108.800 0.023 0.000 2.446 219 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.217 219 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.217 219 G C 1.799 176.769 174.900 0.117 0.000 1.168 219 G CA 1.163 46.342 45.100 0.132 0.000 0.771 219 G HN 0.304 nan 8.290 nan 0.000 0.551 220 M N -0.565 119.153 119.600 0.198 0.000 2.077 220 M HA 0.049 4.529 4.480 -0.000 0.000 0.261 220 M C 2.457 178.883 176.300 0.211 0.000 1.070 220 M CA 0.951 56.391 55.300 0.232 0.000 1.125 220 M CB -0.388 32.459 32.600 0.412 0.000 1.339 220 M HN 0.250 nan 8.290 nan 0.000 0.409 221 L N 0.716 122.131 121.223 0.321 0.000 2.021 221 L HA -0.229 4.111 4.340 -0.000 0.000 0.215 221 L C 2.486 179.367 176.870 0.019 0.000 1.074 221 L CA 2.363 57.333 54.840 0.217 0.000 0.760 221 L CB -0.866 41.275 42.059 0.137 0.000 0.889 221 L HN 0.271 nan 8.230 nan 0.000 0.433 222 A N -0.731 122.047 122.820 -0.069 0.000 1.902 222 A HA -0.256 4.064 4.320 -0.000 0.000 0.217 222 A C 2.410 179.972 177.584 -0.037 0.000 1.181 222 A CA 1.794 53.760 52.037 -0.117 0.000 0.623 222 A CB -0.639 18.252 19.000 -0.182 0.000 0.818 222 A HN 0.478 nan 8.150 nan 0.000 0.443 223 R N 0.223 120.730 120.500 0.012 0.000 2.091 223 R HA -0.040 4.300 4.340 -0.000 0.000 0.238 223 R C 1.826 178.138 176.300 0.021 0.000 1.136 223 R CA 1.748 57.865 56.100 0.028 0.000 0.959 223 R CB -0.979 29.351 30.300 0.050 0.000 0.856 223 R HN 0.522 nan 8.270 nan 0.000 0.437 224 L N -0.271 120.962 121.223 0.017 0.000 2.131 224 L HA -0.064 4.276 4.340 -0.000 0.000 0.210 224 L C 2.407 179.313 176.870 0.060 0.000 1.092 224 L CA 1.309 56.158 54.840 0.014 0.000 0.759 224 L CB -0.586 41.467 42.059 -0.009 0.000 0.903 224 L HN 0.309 nan 8.230 nan 0.000 0.435 225 A N -0.535 122.321 122.820 0.059 0.000 2.066 225 A HA -0.065 4.255 4.320 -0.000 0.000 0.218 225 A C 2.265 179.971 177.584 0.203 0.000 1.157 225 A CA 1.185 53.309 52.037 0.145 0.000 0.670 225 A CB -0.468 18.493 19.000 -0.066 0.000 0.804 225 A HN 0.211 nan 8.150 nan 0.000 0.453 226 V N 0.140 120.109 119.914 0.092 0.000 2.323 226 V HA -0.162 3.958 4.120 -0.000 0.000 0.244 226 V C 2.406 178.543 176.094 0.071 0.000 1.041 226 V CA 1.806 64.155 62.300 0.081 0.000 1.025 226 V CB -0.726 31.121 31.823 0.039 0.000 0.656 226 V HN 0.505 nan 8.190 nan 0.000 0.451 227 E N 0.859 121.090 120.200 0.051 0.000 2.110 227 E HA -0.189 4.161 4.350 -0.000 0.000 0.193 227 E C 2.359 178.978 176.600 0.033 0.000 0.988 227 E CA 1.457 57.876 56.400 0.031 0.000 0.804 227 E CB -0.475 29.234 29.700 0.015 0.000 0.745 227 E HN 0.562 nan 8.360 nan 0.000 0.458 228 A N 0.398 123.257 122.820 0.064 0.000 2.024 228 A HA -0.035 4.285 4.320 -0.000 0.000 0.220 228 A C 1.862 179.425 177.584 -0.035 0.000 1.164 228 A CA 1.884 53.948 52.037 0.045 0.000 0.643 228 A CB -0.426 18.656 19.000 0.136 0.000 0.806 228 A HN 0.383 nan 8.150 nan 0.000 0.451 229 G N -3.207 105.596 108.800 0.005 0.000 2.143 229 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.175 229 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.175 229 G C -0.048 174.810 174.900 -0.069 0.000 1.004 229 G CA -0.206 44.869 45.100 -0.041 0.000 0.671 229 G HN 0.274 nan 8.290 nan 0.000 0.512 230 F N 1.376 121.327 119.950 0.001 0.000 2.563 230 F HA 0.264 4.791 4.527 -0.000 0.000 0.363 230 F C 1.605 177.430 175.800 0.041 0.000 1.123 230 F CA 0.528 58.533 58.000 0.008 0.000 1.307 230 F CB 0.649 39.640 39.000 -0.016 0.000 1.115 230 F HN 0.034 nan 8.300 nan 0.000 0.592 231 D N 1.279 121.839 120.400 0.267 0.000 2.289 231 D HA -0.102 4.538 4.640 -0.000 0.000 0.207 231 D C -0.426 176.074 176.300 0.332 0.000 0.966 231 D CA 1.133 55.266 54.000 0.223 0.000 0.868 231 D CB 0.246 41.150 40.800 0.172 0.000 0.943 231 D HN 0.483 nan 8.370 nan 0.000 0.514 232 W N 0.762 122.138 121.300 0.126 0.000 3.544 232 W HA 0.313 4.973 4.660 -0.000 0.000 0.326 232 W C -1.899 174.674 176.519 0.090 0.000 1.137 232 W CA -0.550 56.851 57.345 0.094 0.000 1.252 232 W CB 0.924 30.431 29.460 0.079 0.000 1.302 232 W HN -0.484 nan 8.180 nan 0.000 0.467 233 V N 5.237 124.941 119.914 -0.351 0.000 2.487 233 V HA 0.625 4.745 4.120 -0.000 0.000 0.298 233 V C -0.523 175.190 176.094 -0.634 0.000 1.028 233 V CA -0.706 61.374 62.300 -0.367 0.000 0.860 233 V CB 1.655 33.356 31.823 -0.203 0.000 0.991 233 V HN 0.428 nan 8.190 nan 0.000 0.427 234 S N 4.399 119.785 115.700 -0.523 0.000 2.561 234 S HA 0.451 4.921 4.470 -0.000 0.000 0.303 234 S C -0.915 173.608 174.600 -0.128 0.000 1.110 234 S CA -0.468 57.439 58.200 -0.487 0.000 1.034 234 S CB 0.949 63.705 63.200 -0.741 0.000 1.010 234 S HN 0.635 nan 8.310 nan 0.000 0.482 235 Y N 6.199 126.378 120.300 -0.202 0.000 2.724 235 Y HA 0.299 4.849 4.550 -0.000 0.000 0.354 235 Y C 0.999 176.824 175.900 -0.125 0.000 1.270 235 Y CA -0.744 57.279 58.100 -0.127 0.000 1.902 235 Y CB -0.895 37.514 38.460 -0.085 0.000 1.981 235 Y HN 0.567 nan 8.280 nan 0.000 0.428 236 V N 1.369 121.336 119.914 0.088 0.000 2.809 236 V HA -0.078 4.042 4.120 -0.000 0.000 0.256 236 V C 0.961 177.032 176.094 -0.038 0.000 1.080 236 V CA 1.431 63.727 62.300 -0.006 0.000 1.102 236 V CB -0.802 31.011 31.823 -0.017 0.000 0.705 236 V HN 0.676 nan 8.190 nan 0.000 0.475 237 S N -1.897 113.787 115.700 -0.028 0.000 2.587 237 S HA 0.404 4.874 4.470 -0.000 0.000 0.269 237 S C 0.307 174.982 174.600 0.126 0.000 1.154 237 S CA -0.857 57.320 58.200 -0.037 0.000 0.824 237 S CB 1.467 64.579 63.200 -0.147 0.000 1.118 237 S HN -0.029 nan 8.310 nan 0.000 0.462 238 R N 1.103 121.677 120.500 0.124 0.000 2.152 238 R HA -0.030 4.310 4.340 -0.000 0.000 0.232 238 R C 2.128 178.599 176.300 0.285 0.000 1.117 238 R CA 1.635 57.867 56.100 0.221 0.000 0.981 238 R CB -0.467 29.890 30.300 0.096 0.000 0.870 238 R HN 0.841 nan 8.270 nan 0.000 0.451 239 R N 0.313 120.931 120.500 0.197 0.000 2.280 239 R HA 0.038 4.378 4.340 -0.000 0.000 0.195 239 R C 0.533 177.005 176.300 0.287 0.000 0.935 239 R CA 0.464 56.730 56.100 0.278 0.000 1.033 239 R CB 0.075 30.506 30.300 0.218 0.000 0.964 239 R HN 0.292 nan 8.270 nan 0.000 0.489 240 H N -1.379 117.736 119.070 0.075 0.000 2.987 240 H HA 0.355 4.911 4.556 -0.000 0.000 0.316 240 H C -1.599 173.633 175.328 -0.160 0.000 1.380 240 H CA -1.027 54.917 56.048 -0.173 0.000 1.160 240 H CB 0.849 30.555 29.762 -0.092 0.000 1.865 240 H HN -0.043 nan 8.280 nan 0.000 0.521 241 I N 1.721 122.196 120.570 -0.159 0.000 2.460 241 I HA 0.215 4.385 4.170 -0.000 0.000 0.298 241 I C -0.778 175.377 176.117 0.064 0.000 0.989 241 I CA -0.930 60.284 61.300 -0.143 0.000 1.173 241 I CB 1.576 39.383 38.000 -0.321 0.000 1.338 241 I HN 0.481 nan 8.210 nan 0.000 0.456 242 Y N 5.665 125.934 120.300 -0.051 0.000 2.328 242 Y HA 0.577 5.127 4.550 -0.000 0.000 0.337 242 Y C -0.807 174.987 175.900 -0.178 0.000 1.008 242 Y CA -0.543 57.536 58.100 -0.035 0.000 1.129 242 Y CB 0.964 39.470 38.460 0.077 0.000 1.185 242 Y HN 0.591 nan 8.280 nan 0.000 0.476 243 C N 4.589 123.477 119.300 -0.686 0.000 2.482 243 C HA 0.755 5.215 4.460 -0.000 0.000 0.317 243 C C -0.577 174.067 174.990 -0.577 0.000 1.197 243 C CA -0.956 57.681 59.018 -0.633 0.000 1.432 243 C CB 0.447 27.454 27.740 -1.222 0.000 2.062 243 C HN 0.898 nan 8.230 nan 0.000 0.471 244 S N 1.139 116.796 115.700 -0.072 0.000 2.600 244 S HA 0.922 5.392 4.470 -0.000 0.000 0.300 244 S C -0.547 174.232 174.600 0.299 0.000 1.087 244 S CA -0.620 57.632 58.200 0.087 0.000 0.965 244 S CB 1.357 64.669 63.200 0.187 0.000 1.089 244 S HN 1.333 nan 8.310 nan 0.000 0.496 245 V N -1.532 118.509 119.914 0.212 0.000 3.046 245 V HA 0.649 4.769 4.120 -0.000 0.000 0.316 245 V C -0.370 175.785 176.094 0.101 0.000 1.104 245 V CA -1.344 61.044 62.300 0.147 0.000 1.006 245 V CB 0.989 32.839 31.823 0.045 0.000 1.058 245 V HN 0.952 nan 8.190 nan 0.000 0.440 246 K N 1.456 121.897 120.400 0.069 0.000 2.414 246 K HA 0.279 4.599 4.320 -0.000 0.000 0.272 246 K C 0.770 177.390 176.600 0.034 0.000 0.993 246 K CA 0.275 56.594 56.287 0.054 0.000 0.964 246 K CB 0.914 33.437 32.500 0.037 0.000 0.925 246 K HN 0.943 nan 8.250 nan 0.000 0.487 247 S N 0.000 115.720 115.700 0.033 0.000 2.498 247 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 247 S CA 0.000 58.211 58.200 0.019 0.000 1.107 247 S CB 0.000 63.210 63.200 0.017 0.000 0.593 247 S HN 0.000 nan 8.310 nan 0.000 0.517