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 1sc1_1_A DATA FIRST_RESID 131 DATA SEQUENCE GNVKLCSLEE AQRIWKQKSA EIYPIMDKSS RTRLALIICN EEFDSIPRRT DATA SEQUENCE GAEVDITGMT MLLQNLGYSV DVKKNLTASD MTTELEAFAH RPEHKTSDST DATA SEQUENCE FLVFMSHGIR EGICGKKHSE QVPDILQLNA IFNMLNTKNC PSLKDKPKVI DATA SEQUENCE IIQAARGDSP GVVWFKD 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 131 G HA2 0.000 nan 3.960 nan 0.000 0.244 131 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 131 G C 0.000 174.889 174.900 -0.019 0.000 0.946 131 G CA 0.000 45.087 45.100 -0.022 0.000 0.502 132 N N 2.315 121.004 118.700 -0.018 0.000 3.322 132 N HA 0.160 4.899 4.740 -0.001 0.000 0.290 132 N C -0.090 175.410 175.510 -0.016 0.000 1.297 132 N CA -0.253 52.788 53.050 -0.015 0.000 1.167 132 N CB 2.170 40.649 38.487 -0.013 0.000 1.434 132 N HN 0.179 nan 8.380 nan 0.000 0.526 133 V N 1.366 121.269 119.914 -0.018 0.000 2.408 133 V HA 0.064 4.184 4.120 -0.001 0.000 0.267 133 V C 0.916 177.001 176.094 -0.014 0.000 1.047 133 V CA -0.593 61.697 62.300 -0.017 0.000 0.937 133 V CB 0.855 32.666 31.823 -0.020 0.000 0.999 133 V HN 0.302 nan 8.190 nan 0.000 0.472 134 K N 4.539 124.931 120.400 -0.013 0.000 2.419 134 K HA 0.136 4.455 4.320 -0.001 0.000 0.282 134 K C -0.316 176.275 176.600 -0.015 0.000 1.056 134 K CA -0.188 56.092 56.287 -0.013 0.000 1.035 134 K CB 0.297 32.790 32.500 -0.012 0.000 0.921 134 K HN 0.394 nan 8.250 nan 0.000 0.472 135 L N 2.627 123.841 121.223 -0.015 0.000 2.453 135 L HA 0.074 4.414 4.340 -0.001 0.000 0.261 135 L C 0.074 176.931 176.870 -0.023 0.000 1.179 135 L CA 0.083 54.913 54.840 -0.017 0.000 0.813 135 L CB 0.925 42.977 42.059 -0.013 0.000 1.110 135 L HN 0.666 nan 8.230 nan 0.000 0.466 136 C N 2.308 121.589 119.300 -0.031 0.000 2.273 136 C HA 0.576 5.035 4.460 -0.001 0.000 0.328 136 C C 0.716 175.684 174.990 -0.038 0.000 1.275 136 C CA -0.800 58.190 59.018 -0.047 0.000 1.704 136 C CB -0.366 27.327 27.740 -0.079 0.000 2.326 136 C HN 0.869 nan 8.230 nan 0.000 0.517 137 S N 4.890 120.572 115.700 -0.030 0.000 2.600 137 S HA 0.202 4.672 4.470 -0.001 0.000 0.265 137 S C 0.964 175.558 174.600 -0.010 0.000 1.325 137 S CA -0.369 57.823 58.200 -0.013 0.000 1.002 137 S CB 0.628 63.824 63.200 -0.006 0.000 0.921 137 S HN 0.838 nan 8.310 nan 0.000 0.554 138 L N 0.846 122.080 121.223 0.018 0.000 2.093 138 L HA -0.025 4.314 4.340 -0.001 0.000 0.208 138 L C 2.969 179.875 176.870 0.060 0.000 1.085 138 L CA 1.655 56.526 54.840 0.051 0.000 0.755 138 L CB -0.428 41.670 42.059 0.066 0.000 0.904 138 L HN 0.960 nan 8.230 nan 0.000 0.435 139 E N -0.033 120.190 120.200 0.039 0.000 2.072 139 E HA -0.266 4.083 4.350 -0.001 0.000 0.191 139 E C 1.879 178.494 176.600 0.024 0.000 0.985 139 E CA 1.399 57.823 56.400 0.040 0.000 0.801 139 E CB 0.130 29.847 29.700 0.027 0.000 0.750 139 E HN 0.543 nan 8.360 nan 0.000 0.452 140 E N 0.034 120.232 120.200 -0.004 0.000 2.150 140 E HA -0.103 4.247 4.350 -0.001 0.000 0.193 140 E C 1.874 178.427 176.600 -0.078 0.000 0.985 140 E CA 0.960 57.341 56.400 -0.031 0.000 0.814 140 E CB -0.056 29.621 29.700 -0.038 0.000 0.752 140 E HN 0.335 nan 8.360 nan 0.000 0.466 141 A N 0.710 123.466 122.820 -0.107 0.000 1.877 141 A HA -0.204 4.115 4.320 -0.001 0.000 0.216 141 A C 2.061 179.519 177.584 -0.210 0.000 1.186 141 A CA 1.178 53.041 52.037 -0.289 0.000 0.620 141 A CB -0.255 18.568 19.000 -0.294 0.000 0.822 141 A HN 0.129 nan 8.150 nan 0.000 0.443 142 Q N -0.999 118.870 119.800 0.116 0.000 2.378 142 Q HA -0.080 4.259 4.340 -0.001 0.000 0.205 142 Q C 2.172 178.273 176.000 0.168 0.000 0.954 142 Q CA 0.973 56.963 55.803 0.312 0.000 0.901 142 Q CB -0.044 28.867 28.738 0.289 0.000 0.981 142 Q HN 0.810 nan 8.270 nan 0.000 0.483 143 R N 0.468 121.008 120.500 0.067 0.000 2.115 143 R HA -0.067 4.272 4.340 -0.001 0.000 0.230 143 R C 1.822 178.136 176.300 0.023 0.000 1.111 143 R CA 0.908 57.032 56.100 0.040 0.000 0.976 143 R CB -0.105 30.203 30.300 0.013 0.000 0.870 143 R HN 0.140 nan 8.270 nan 0.000 0.445 144 I N -0.567 119.984 120.570 -0.032 0.000 2.277 144 I HA -0.182 3.988 4.170 -0.001 0.000 0.243 144 I C 1.811 177.941 176.117 0.021 0.000 1.094 144 I CA 0.639 61.897 61.300 -0.070 0.000 1.393 144 I CB -0.324 37.550 38.000 -0.211 0.000 1.078 144 I HN 0.242 nan 8.210 nan 0.000 0.417 145 W N 1.613 122.922 121.300 0.016 0.000 2.468 145 W HA -0.125 4.535 4.660 -0.001 0.000 0.262 145 W C 2.353 178.876 176.519 0.007 0.000 1.241 145 W CA 0.987 58.340 57.345 0.013 0.000 1.232 145 W CB -0.459 29.009 29.460 0.013 0.000 1.124 145 W HN 0.114 nan 8.180 nan 0.000 0.597 146 K N -0.514 120.012 120.400 0.209 0.000 2.121 146 K HA -0.044 4.276 4.320 -0.001 0.000 0.203 146 K C 2.083 178.733 176.600 0.083 0.000 1.041 146 K CA 0.752 57.114 56.287 0.125 0.000 0.969 146 K CB -0.598 31.960 32.500 0.097 0.000 0.799 146 K HN -0.206 nan 8.250 nan 0.000 0.456 147 Q N 0.625 120.464 119.800 0.066 0.000 2.124 147 Q HA -0.073 4.266 4.340 -0.001 0.000 0.202 147 Q C -0.232 175.793 176.000 0.042 0.000 0.977 147 Q CA 1.298 57.127 55.803 0.044 0.000 0.850 147 Q CB 0.306 29.063 28.738 0.031 0.000 0.901 147 Q HN 0.054 nan 8.270 nan 0.000 0.429 148 K N 0.200 120.633 120.400 0.055 0.000 2.507 148 K HA 0.251 4.570 4.320 -0.001 0.000 0.253 148 K C 0.129 176.777 176.600 0.081 0.000 0.969 148 K CA -0.336 55.982 56.287 0.052 0.000 0.908 148 K CB 1.708 34.232 32.500 0.040 0.000 1.127 148 K HN -0.046 nan 8.250 nan 0.000 0.437 149 S N 1.302 117.039 115.700 0.061 0.000 2.321 149 S HA -0.056 4.413 4.470 -0.001 0.000 0.188 149 S C 1.239 175.874 174.600 0.058 0.000 1.080 149 S CA 0.436 58.675 58.200 0.065 0.000 1.198 149 S CB -0.085 63.134 63.200 0.032 0.000 0.926 149 S HN 0.697 nan 8.310 nan 0.000 0.426 150 A N 1.286 124.118 122.820 0.020 0.000 2.840 150 A HA 0.261 4.581 4.320 -0.001 0.000 0.269 150 A C 0.467 178.036 177.584 -0.025 0.000 1.439 150 A CA -0.150 51.886 52.037 -0.002 0.000 1.083 150 A CB -0.422 18.568 19.000 -0.016 0.000 1.019 150 A HN 0.473 nan 8.150 nan 0.000 0.607 151 E N -0.204 119.990 120.200 -0.010 0.000 2.693 151 E HA 0.287 4.636 4.350 -0.001 0.000 0.214 151 E C -0.823 175.749 176.600 -0.048 0.000 0.990 151 E CA 0.156 56.531 56.400 -0.042 0.000 1.047 151 E CB 0.571 30.262 29.700 -0.016 0.000 1.039 151 E HN 0.609 nan 8.360 nan 0.000 0.475 152 I N 1.071 121.630 120.570 -0.017 0.000 2.533 152 I HA 0.227 4.396 4.170 -0.001 0.000 0.290 152 I C -0.648 175.495 176.117 0.043 0.000 1.056 152 I CA -1.057 60.269 61.300 0.044 0.000 1.057 152 I CB 1.492 39.584 38.000 0.152 0.000 1.240 152 I HN -0.074 nan 8.210 nan 0.000 0.423 153 Y N 7.001 127.357 120.300 0.092 0.000 2.717 153 Y HA 0.057 4.607 4.550 -0.001 0.000 0.330 153 Y C -1.559 174.417 175.900 0.126 0.000 1.217 153 Y CA -0.903 57.251 58.100 0.089 0.000 1.506 153 Y CB -0.149 38.353 38.460 0.071 0.000 1.268 153 Y HN 0.309 nan 8.280 nan 0.000 0.561 154 P HA 0.180 nan 4.420 nan 0.000 0.271 154 P C -0.832 176.595 177.300 0.212 0.000 1.216 154 P CA -0.182 63.047 63.100 0.215 0.000 0.776 154 P CB 0.915 32.697 31.700 0.136 0.000 0.881 155 I N -0.839 119.861 120.570 0.217 0.000 2.493 155 I HA 0.514 4.684 4.170 -0.001 0.000 0.298 155 I C 0.300 176.491 176.117 0.124 0.000 0.998 155 I CA -1.484 59.916 61.300 0.167 0.000 1.137 155 I CB 1.389 39.492 38.000 0.173 0.000 1.310 155 I HN 0.130 nan 8.210 nan 0.000 0.445 156 M N 3.254 122.902 119.600 0.080 0.000 2.226 156 M HA 0.131 4.611 4.480 -0.001 0.000 0.324 156 M C 0.316 176.645 176.300 0.048 0.000 1.112 156 M CA 0.209 55.540 55.300 0.051 0.000 1.176 156 M CB 0.300 32.917 32.600 0.029 0.000 1.430 156 M HN 0.673 nan 8.290 nan 0.000 0.462 157 D N 1.711 122.131 120.400 0.034 0.000 2.443 157 D HA -0.039 4.601 4.640 -0.001 0.000 0.239 157 D C 0.583 176.892 176.300 0.016 0.000 1.136 157 D CA 0.353 54.372 54.000 0.031 0.000 0.879 157 D CB 0.896 41.708 40.800 0.019 0.000 1.195 157 D HN 0.491 nan 8.370 nan 0.000 0.443 158 K N 1.582 121.993 120.400 0.018 0.000 2.147 158 K HA -0.146 4.173 4.320 -0.001 0.000 0.205 158 K C 1.790 178.385 176.600 -0.008 0.000 1.049 158 K CA 1.223 57.511 56.287 0.000 0.000 0.936 158 K CB 0.027 32.531 32.500 0.006 0.000 0.722 158 K HN 0.472 nan 8.250 nan 0.000 0.446 159 S N -0.021 115.678 115.700 -0.002 0.000 2.368 159 S HA -0.089 4.380 4.470 -0.001 0.000 0.224 159 S C 1.553 176.148 174.600 -0.009 0.000 1.029 159 S CA 1.293 59.490 58.200 -0.005 0.000 0.988 159 S CB -0.106 63.094 63.200 -0.001 0.000 0.838 159 S HN 0.299 nan 8.310 nan 0.000 0.462 160 S N 1.023 116.718 115.700 -0.008 0.000 2.809 160 S HA 0.361 4.830 4.470 -0.001 0.000 0.248 160 S C 0.038 174.631 174.600 -0.013 0.000 1.071 160 S CA -1.031 57.163 58.200 -0.010 0.000 1.059 160 S CB -0.091 63.105 63.200 -0.006 0.000 0.923 160 S HN 0.696 nan 8.310 nan 0.000 0.516 161 R N 0.621 121.109 120.500 -0.020 0.000 2.474 161 R HA 0.602 4.942 4.340 -0.001 0.000 0.295 161 R C -0.787 175.486 176.300 -0.044 0.000 0.980 161 R CA -0.355 55.728 56.100 -0.028 0.000 0.934 161 R CB 0.817 31.099 30.300 -0.031 0.000 1.101 161 R HN 0.130 nan 8.270 nan 0.000 0.469 162 T N 0.659 115.188 114.554 -0.042 0.000 3.427 162 T HA 0.317 4.666 4.350 -0.001 0.000 0.306 162 T C -0.008 174.661 174.700 -0.051 0.000 1.733 162 T CA -0.864 61.206 62.100 -0.051 0.000 1.599 162 T CB -0.004 68.834 68.868 -0.050 0.000 0.964 162 T HN 0.545 nan 8.240 nan 0.000 0.701 163 R N 1.058 121.510 120.500 -0.080 0.000 2.570 163 R HA 0.402 4.742 4.340 -0.001 0.000 0.277 163 R C -0.686 175.672 176.300 0.096 0.000 1.039 163 R CA -0.353 55.707 56.100 -0.067 0.000 1.065 163 R CB 0.311 30.325 30.300 -0.477 0.000 0.964 163 R HN 0.311 nan 8.270 nan 0.000 0.428 164 L N 1.604 123.005 121.223 0.296 0.000 2.354 164 L HA 0.685 5.024 4.340 -0.001 0.000 0.269 164 L C -0.711 176.552 176.870 0.655 0.000 1.005 164 L CA -0.303 54.768 54.840 0.385 0.000 0.819 164 L CB 2.113 44.267 42.059 0.158 0.000 1.311 164 L HN 0.811 nan 8.230 nan 0.000 0.423 165 A N 2.681 125.787 122.820 0.476 0.000 2.488 165 A HA 0.773 5.093 4.320 -0.001 0.000 0.298 165 A C -2.064 175.452 177.584 -0.114 0.000 1.044 165 A CA -0.427 51.737 52.037 0.213 0.000 0.693 165 A CB 1.575 20.605 19.000 0.051 0.000 1.272 165 A HN 0.570 nan 8.150 nan 0.000 0.402 166 L N 2.823 123.768 121.223 -0.464 0.000 2.349 166 L HA 0.755 5.095 4.340 -0.001 0.000 0.278 166 L C -1.338 175.235 176.870 -0.494 0.000 0.996 166 L CA -0.276 54.167 54.840 -0.661 0.000 0.825 166 L CB 1.083 42.342 42.059 -1.333 0.000 1.243 166 L HN 0.591 nan 8.230 nan 0.000 0.412 167 I N 6.507 126.855 120.570 -0.370 0.000 2.330 167 I HA 0.386 4.555 4.170 -0.001 0.000 0.289 167 I C -0.648 175.265 176.117 -0.340 0.000 1.001 167 I CA -0.364 60.737 61.300 -0.331 0.000 1.193 167 I CB 1.442 39.318 38.000 -0.208 0.000 1.345 167 I HN 0.544 nan 8.210 nan 0.000 0.461 168 I N 6.490 126.798 120.570 -0.438 0.000 2.362 168 I HA 0.307 4.477 4.170 -0.001 0.000 0.289 168 I C -0.503 175.507 176.117 -0.179 0.000 0.994 168 I CA -0.362 60.755 61.300 -0.306 0.000 1.158 168 I CB 1.655 39.446 38.000 -0.349 0.000 1.315 168 I HN 0.545 nan 8.210 nan 0.000 0.451 169 C N 6.321 125.549 119.300 -0.119 0.000 2.397 169 C HA 0.464 4.924 4.460 -0.001 0.000 0.325 169 C C -0.604 174.330 174.990 -0.094 0.000 1.201 169 C CA -0.666 58.304 59.018 -0.080 0.000 1.377 169 C CB 0.156 27.846 27.740 -0.084 0.000 2.038 169 C HN 0.835 nan 8.230 nan 0.000 0.457 170 N N 3.778 122.430 118.700 -0.079 0.000 2.457 170 N HA 0.275 5.015 4.740 -0.001 0.000 0.250 170 N C 0.501 175.825 175.510 -0.310 0.000 0.982 170 N CA -0.085 52.823 53.050 -0.236 0.000 0.941 170 N CB 1.482 39.869 38.487 -0.167 0.000 1.120 170 N HN 0.909 nan 8.380 nan 0.000 0.505 171 E N 2.378 122.353 120.200 -0.375 0.000 2.256 171 E HA 0.075 4.424 4.350 -0.001 0.000 0.198 171 E C -0.251 176.179 176.600 -0.284 0.000 0.908 171 E CA 0.342 56.615 56.400 -0.212 0.000 0.915 171 E CB 0.374 30.008 29.700 -0.110 0.000 0.890 171 E HN 0.414 nan 8.360 nan 0.000 0.484 172 E N -0.224 119.724 120.200 -0.421 0.000 2.191 172 E HA 0.422 4.771 4.350 -0.001 0.000 0.278 172 E C -1.439 174.855 176.600 -0.511 0.000 0.972 172 E CA -0.540 55.698 56.400 -0.270 0.000 0.804 172 E CB 0.978 30.594 29.700 -0.141 0.000 1.110 172 E HN 0.088 nan 8.360 nan 0.000 0.394 173 F N 1.179 121.168 119.950 0.066 0.000 2.620 173 F HA 0.260 4.786 4.527 -0.000 0.000 0.320 173 F C 0.964 176.801 175.800 0.062 0.000 1.069 173 F CA -0.833 57.216 58.000 0.082 0.000 0.953 173 F CB 1.378 40.456 39.000 0.131 0.000 1.322 173 F HN 0.396 nan 8.300 nan 0.000 0.479 174 D N 0.247 120.804 120.400 0.262 0.000 2.081 174 D HA -0.105 4.534 4.640 -0.001 0.000 0.194 174 D C 1.404 177.782 176.300 0.129 0.000 0.986 174 D CA 2.164 56.254 54.000 0.149 0.000 0.837 174 D CB -0.176 40.693 40.800 0.116 0.000 0.985 174 D HN 0.407 nan 8.370 nan 0.000 0.448 175 S N -0.801 114.973 115.700 0.122 0.000 2.846 175 S HA 0.312 4.781 4.470 -0.001 0.000 0.249 175 S C 0.478 175.097 174.600 0.033 0.000 1.028 175 S CA -0.606 57.630 58.200 0.059 0.000 1.043 175 S CB -0.196 63.013 63.200 0.015 0.000 0.990 175 S HN 0.280 nan 8.310 nan 0.000 0.564 176 I N -1.539 119.066 120.570 0.059 0.000 2.608 176 I HA 0.632 4.801 4.170 -0.001 0.000 0.295 176 I C -3.143 172.974 176.117 -0.001 0.000 1.049 176 I CA -3.072 58.183 61.300 -0.075 0.000 1.063 176 I CB 0.979 38.822 38.000 -0.262 0.000 1.248 176 I HN -0.290 nan 8.210 nan 0.000 0.424 177 P HA -0.022 nan 4.420 nan 0.000 0.263 177 P C -0.486 176.998 177.300 0.306 0.000 1.168 177 P CA -0.026 63.130 63.100 0.094 0.000 0.759 177 P CB 0.376 32.090 31.700 0.024 0.000 0.782 178 R N 3.579 124.237 120.500 0.263 0.000 2.502 178 R HA 0.005 4.344 4.340 -0.001 0.000 0.292 178 R C 0.443 176.891 176.300 0.247 0.000 0.998 178 R CA 0.437 56.703 56.100 0.276 0.000 1.056 178 R CB 0.130 30.520 30.300 0.150 0.000 0.939 178 R HN 0.432 nan 8.270 nan 0.000 0.411 179 R N 2.432 123.084 120.500 0.254 0.000 3.235 179 R HA 0.054 4.394 4.340 -0.001 0.000 0.232 179 R C 0.443 176.783 176.300 0.067 0.000 1.475 179 R CA -0.123 56.054 56.100 0.129 0.000 1.405 179 R CB 0.202 30.540 30.300 0.064 0.000 1.266 179 R HN 0.630 nan 8.270 nan 0.000 0.650 180 T N -2.084 112.508 114.554 0.063 0.000 2.734 180 T HA 0.143 4.493 4.350 -0.001 0.000 0.314 180 T C 1.383 176.096 174.700 0.020 0.000 1.057 180 T CA 0.125 62.247 62.100 0.036 0.000 1.047 180 T CB 1.095 69.985 68.868 0.037 0.000 0.991 180 T HN 0.676 nan 8.240 nan 0.000 0.540 181 G N 0.052 108.858 108.800 0.010 0.000 2.233 181 G HA2 -0.148 3.812 3.960 -0.001 0.000 0.270 181 G HA3 -0.148 3.812 3.960 -0.001 0.000 0.270 181 G C 0.922 175.820 174.900 -0.005 0.000 1.011 181 G CA 0.407 45.508 45.100 0.003 0.000 0.762 181 G HN 1.482 nan 8.290 nan 0.000 0.511 182 A N -0.819 121.995 122.820 -0.008 0.000 2.021 182 A HA 0.346 4.665 4.320 -0.001 0.000 0.216 182 A C 1.954 179.522 177.584 -0.027 0.000 1.163 182 A CA 1.863 53.889 52.037 -0.020 0.000 0.676 182 A CB -0.150 18.835 19.000 -0.025 0.000 0.818 182 A HN 0.457 nan 8.150 nan 0.000 0.453 183 E N 0.062 120.247 120.200 -0.024 0.000 2.160 183 E HA -0.129 4.220 4.350 -0.001 0.000 0.195 183 E C 1.843 178.427 176.600 -0.026 0.000 0.991 183 E CA 1.463 57.847 56.400 -0.027 0.000 0.810 183 E CB -0.282 29.405 29.700 -0.022 0.000 0.742 183 E HN 0.385 nan 8.360 nan 0.000 0.466 184 V N 0.902 120.804 119.914 -0.020 0.000 2.548 184 V HA -0.168 3.952 4.120 -0.001 0.000 0.249 184 V C 1.473 177.553 176.094 -0.024 0.000 1.055 184 V CA 1.768 64.056 62.300 -0.019 0.000 1.065 184 V CB -0.457 31.359 31.823 -0.013 0.000 0.681 184 V HN 0.184 nan 8.190 nan 0.000 0.462 185 D N 0.338 120.723 120.400 -0.025 0.000 2.183 185 D HA -0.033 4.607 4.640 -0.001 0.000 0.203 185 D C 2.093 178.369 176.300 -0.040 0.000 0.969 185 D CA 1.139 55.121 54.000 -0.029 0.000 0.842 185 D CB 0.047 40.831 40.800 -0.026 0.000 0.957 185 D HN 0.415 nan 8.370 nan 0.000 0.484 186 I N 0.989 121.532 120.570 -0.044 0.000 2.193 186 I HA -0.211 3.958 4.170 -0.001 0.000 0.240 186 I C 2.363 178.449 176.117 -0.052 0.000 1.084 186 I CA 1.011 62.278 61.300 -0.055 0.000 1.365 186 I CB -0.448 37.518 38.000 -0.056 0.000 1.064 186 I HN -0.075 nan 8.210 nan 0.000 0.410 187 T N 0.613 115.142 114.554 -0.042 0.000 2.653 187 T HA -0.214 4.135 4.350 -0.001 0.000 0.268 187 T C 1.895 176.571 174.700 -0.040 0.000 1.035 187 T CA 1.772 63.849 62.100 -0.038 0.000 1.154 187 T CB -0.962 67.888 68.868 -0.030 0.000 0.862 187 T HN 0.608 nan 8.240 nan 0.000 0.441 188 G N 1.211 109.987 108.800 -0.039 0.000 2.433 188 G HA2 -0.180 3.780 3.960 -0.001 0.000 0.216 188 G HA3 -0.180 3.780 3.960 -0.001 0.000 0.216 188 G C 1.550 176.417 174.900 -0.054 0.000 1.186 188 G CA 0.766 45.842 45.100 -0.041 0.000 0.779 188 G HN 0.267 nan 8.290 nan 0.000 0.543 189 M N 0.759 120.322 119.600 -0.062 0.000 2.123 189 M HA -0.010 4.469 4.480 -0.001 0.000 0.263 189 M C 2.767 179.008 176.300 -0.100 0.000 1.069 189 M CA 1.369 56.619 55.300 -0.084 0.000 1.133 189 M CB -1.606 30.945 32.600 -0.081 0.000 1.356 189 M HN 0.185 nan 8.290 nan 0.000 0.415 190 T N 1.055 115.559 114.554 -0.084 0.000 2.580 190 T HA -0.210 4.140 4.350 -0.001 0.000 0.265 190 T C 1.832 176.493 174.700 -0.065 0.000 1.063 190 T CA 1.666 63.721 62.100 -0.075 0.000 1.170 190 T CB -0.242 68.590 68.868 -0.060 0.000 0.863 190 T HN 0.149 nan 8.240 nan 0.000 0.418 191 M N 0.750 120.318 119.600 -0.054 0.000 2.116 191 M HA -0.072 4.408 4.480 -0.001 0.000 0.255 191 M C 2.170 178.438 176.300 -0.054 0.000 1.075 191 M CA 1.271 56.544 55.300 -0.045 0.000 1.087 191 M CB -1.366 31.210 32.600 -0.039 0.000 1.340 191 M HN 0.268 nan 8.290 nan 0.000 0.402 192 L N -0.635 120.543 121.223 -0.074 0.000 2.044 192 L HA -0.100 4.239 4.340 -0.001 0.000 0.205 192 L C 2.100 178.898 176.870 -0.121 0.000 1.075 192 L CA 1.624 56.409 54.840 -0.091 0.000 0.747 192 L CB -0.654 41.341 42.059 -0.107 0.000 0.903 192 L HN 0.293 nan 8.230 nan 0.000 0.435 193 L N -0.700 120.423 121.223 -0.165 0.000 2.046 193 L HA -0.230 4.110 4.340 -0.001 0.000 0.208 193 L C 2.729 179.593 176.870 -0.010 0.000 1.077 193 L CA 1.597 56.309 54.840 -0.213 0.000 0.747 193 L CB -0.593 41.301 42.059 -0.274 0.000 0.896 193 L HN 0.462 nan 8.230 nan 0.000 0.432 194 Q N 0.116 119.908 119.800 -0.013 0.000 2.096 194 Q HA -0.222 4.118 4.340 -0.001 0.000 0.204 194 Q C 1.972 177.976 176.000 0.008 0.000 0.982 194 Q CA 1.582 57.393 55.803 0.014 0.000 0.850 194 Q CB 0.047 28.780 28.738 -0.008 0.000 0.901 194 Q HN 0.488 nan 8.270 nan 0.000 0.422 195 N N -0.111 118.582 118.700 -0.012 0.000 2.453 195 N HA -0.082 4.657 4.740 -0.001 0.000 0.183 195 N C 1.062 176.569 175.510 -0.005 0.000 1.041 195 N CA 0.712 53.753 53.050 -0.015 0.000 0.900 195 N CB 0.161 38.633 38.487 -0.025 0.000 0.961 195 N HN 0.309 nan 8.380 nan 0.000 0.443 196 L N -0.463 120.773 121.223 0.022 0.000 2.611 196 L HA 0.225 4.565 4.340 -0.001 0.000 0.229 196 L C 1.012 177.903 176.870 0.036 0.000 1.137 196 L CA -0.030 54.851 54.840 0.067 0.000 0.901 196 L CB 0.078 42.191 42.059 0.091 0.000 1.098 196 L HN 0.058 nan 8.230 nan 0.000 0.456 197 G N -0.773 108.017 108.800 -0.018 0.000 2.164 197 G HA2 -0.276 3.684 3.960 -0.001 0.000 0.212 197 G HA3 -0.276 3.684 3.960 -0.001 0.000 0.212 197 G C -0.413 174.307 174.900 -0.300 0.000 1.031 197 G CA -0.609 44.395 45.100 -0.160 0.000 0.730 197 G HN 0.233 nan 8.290 nan 0.000 0.501 198 Y N 0.833 121.114 120.300 -0.030 0.000 2.335 198 Y HA 0.597 5.146 4.550 -0.001 0.000 0.338 198 Y C 0.834 176.730 175.900 -0.006 0.000 0.977 198 Y CA -0.691 57.408 58.100 -0.001 0.000 1.114 198 Y CB 1.998 40.452 38.460 -0.010 0.000 1.182 198 Y HN 0.137 nan 8.280 nan 0.000 0.463 199 S N 2.930 118.710 115.700 0.133 0.000 2.465 199 S HA 0.285 4.754 4.470 -0.001 0.000 0.280 199 S C -0.272 174.397 174.600 0.114 0.000 1.232 199 S CA -0.651 57.602 58.200 0.088 0.000 1.066 199 S CB 0.010 63.243 63.200 0.054 0.000 0.929 199 S HN 0.371 nan 8.310 nan 0.000 0.494 200 V N 4.203 124.151 119.914 0.058 0.000 2.370 200 V HA 0.274 4.393 4.120 -0.001 0.000 0.279 200 V C 0.132 176.219 176.094 -0.012 0.000 1.029 200 V CA -0.891 61.418 62.300 0.015 0.000 0.870 200 V CB 1.214 33.022 31.823 -0.025 0.000 0.984 200 V HN 0.655 nan 8.190 nan 0.000 0.451 201 D N 3.011 123.391 120.400 -0.034 0.000 2.264 201 D HA 0.554 5.193 4.640 -0.001 0.000 0.249 201 D C -0.533 175.699 176.300 -0.113 0.000 1.070 201 D CA 0.016 53.980 54.000 -0.060 0.000 0.912 201 D CB 2.119 42.885 40.800 -0.057 0.000 1.193 201 D HN 0.309 nan 8.370 nan 0.000 0.427 202 V N 3.305 123.161 119.914 -0.096 0.000 2.482 202 V HA 0.307 4.426 4.120 -0.001 0.000 0.295 202 V C -0.110 175.922 176.094 -0.102 0.000 1.026 202 V CA -0.825 61.407 62.300 -0.113 0.000 0.856 202 V CB 1.768 33.538 31.823 -0.089 0.000 1.001 202 V HN 0.292 nan 8.190 nan 0.000 0.424 203 K N 4.092 124.416 120.400 -0.126 0.000 2.270 203 K HA 0.670 4.990 4.320 -0.001 0.000 0.255 203 K C -0.947 175.592 176.600 -0.101 0.000 0.936 203 K CA -0.794 55.433 56.287 -0.101 0.000 0.809 203 K CB 2.897 35.337 32.500 -0.101 0.000 1.131 203 K HN 0.503 nan 8.250 nan 0.000 0.427 204 K N 1.997 122.347 120.400 -0.084 0.000 2.371 204 K HA 0.295 4.614 4.320 -0.001 0.000 0.251 204 K C -0.577 175.964 176.600 -0.098 0.000 0.934 204 K CA -0.826 55.405 56.287 -0.095 0.000 0.798 204 K CB 1.518 33.965 32.500 -0.089 0.000 1.204 204 K HN 0.606 nan 8.250 nan 0.000 0.427 205 N N 1.955 120.572 118.700 -0.138 0.000 2.614 205 N HA -0.216 4.524 4.740 -0.001 0.000 0.276 205 N C -0.879 174.578 175.510 -0.089 0.000 1.119 205 N CA 0.805 53.754 53.050 -0.168 0.000 0.742 205 N CB -1.030 37.350 38.487 -0.178 0.000 0.900 205 N HN 0.454 nan 8.380 nan 0.000 0.549 206 L N 0.199 121.392 121.223 -0.051 0.000 2.333 206 L HA 0.500 4.840 4.340 -0.001 0.000 0.269 206 L C 1.360 178.253 176.870 0.039 0.000 1.010 206 L CA -0.934 53.906 54.840 -0.001 0.000 0.818 206 L CB 1.830 43.896 42.059 0.011 0.000 1.306 206 L HN 0.293 nan 8.230 nan 0.000 0.430 207 T N -1.823 112.761 114.554 0.051 0.000 2.788 207 T HA 0.330 4.680 4.350 -0.001 0.000 0.287 207 T C 1.124 175.873 174.700 0.082 0.000 1.007 207 T CA -0.026 62.120 62.100 0.077 0.000 1.005 207 T CB 1.481 70.389 68.868 0.066 0.000 1.012 207 T HN 0.661 nan 8.240 nan 0.000 0.530 208 A N 0.674 123.547 122.820 0.089 0.000 1.933 208 A HA -0.006 4.313 4.320 -0.001 0.000 0.218 208 A C 2.652 180.279 177.584 0.071 0.000 1.175 208 A CA 1.913 53.998 52.037 0.081 0.000 0.628 208 A CB -1.364 17.680 19.000 0.074 0.000 0.814 208 A HN 0.851 nan 8.150 nan 0.000 0.444 209 S N -0.636 115.103 115.700 0.064 0.000 2.383 209 S HA -0.158 4.312 4.470 -0.001 0.000 0.227 209 S C 1.710 176.345 174.600 0.057 0.000 1.026 209 S CA 1.467 59.701 58.200 0.057 0.000 0.981 209 S CB -0.444 62.785 63.200 0.049 0.000 0.818 209 S HN 0.605 nan 8.310 nan 0.000 0.472 210 D N 0.485 120.918 120.400 0.056 0.000 2.149 210 D HA -0.022 4.617 4.640 -0.001 0.000 0.201 210 D C 1.959 178.293 176.300 0.058 0.000 0.972 210 D CA 0.993 55.023 54.000 0.049 0.000 0.835 210 D CB -0.098 40.724 40.800 0.037 0.000 0.966 210 D HN 0.454 nan 8.370 nan 0.000 0.476 211 M N 0.427 120.072 119.600 0.075 0.000 2.159 211 M HA -0.122 4.357 4.480 -0.001 0.000 0.263 211 M C 2.306 178.676 176.300 0.117 0.000 1.063 211 M CA 1.121 56.484 55.300 0.105 0.000 1.110 211 M CB -0.275 32.418 32.600 0.155 0.000 1.374 211 M HN -0.070 nan 8.290 nan 0.000 0.411 212 T N 0.138 114.751 114.554 0.098 0.000 2.674 212 T HA -0.130 4.219 4.350 -0.001 0.000 0.265 212 T C 1.755 176.510 174.700 0.092 0.000 1.039 212 T CA 2.013 64.168 62.100 0.093 0.000 1.150 212 T CB -0.445 68.467 68.868 0.073 0.000 0.864 212 T HN 0.402 nan 8.240 nan 0.000 0.427 213 T N 1.587 116.189 114.554 0.080 0.000 2.684 213 T HA -0.141 4.209 4.350 -0.001 0.000 0.267 213 T C 1.985 176.739 174.700 0.090 0.000 1.036 213 T CA 1.529 63.677 62.100 0.080 0.000 1.148 213 T CB -0.345 68.561 68.868 0.063 0.000 0.863 213 T HN 0.296 nan 8.240 nan 0.000 0.436 214 E N 0.649 120.897 120.200 0.079 0.000 2.153 214 E HA -0.067 4.283 4.350 -0.001 0.000 0.194 214 E C 1.848 178.514 176.600 0.110 0.000 0.988 214 E CA 0.613 57.057 56.400 0.074 0.000 0.811 214 E CB -0.496 29.222 29.700 0.031 0.000 0.746 214 E HN 0.235 nan 8.360 nan 0.000 0.466 215 L N 0.637 121.932 121.223 0.120 0.000 2.217 215 L HA 0.021 4.360 4.340 -0.001 0.000 0.211 215 L C 2.050 179.018 176.870 0.162 0.000 1.107 215 L CA 1.576 56.512 54.840 0.160 0.000 0.783 215 L CB -0.471 41.686 42.059 0.164 0.000 0.919 215 L HN 0.179 nan 8.230 nan 0.000 0.442 216 E N -1.004 119.275 120.200 0.133 0.000 2.047 216 E HA -0.184 4.166 4.350 -0.001 0.000 0.191 216 E C 2.200 178.903 176.600 0.173 0.000 0.987 216 E CA 0.994 57.471 56.400 0.130 0.000 0.799 216 E CB -0.015 29.777 29.700 0.152 0.000 0.752 216 E HN 0.517 nan 8.360 nan 0.000 0.449 217 A N 0.659 123.588 122.820 0.182 0.000 1.883 217 A HA -0.211 4.108 4.320 -0.001 0.000 0.217 217 A C 1.979 179.682 177.584 0.197 0.000 1.186 217 A CA 1.301 53.450 52.037 0.186 0.000 0.624 217 A CB -0.844 18.245 19.000 0.147 0.000 0.822 217 A HN 0.442 nan 8.150 nan 0.000 0.444 218 F N 0.961 120.948 119.950 0.062 0.000 2.171 218 F HA -0.050 4.476 4.527 -0.001 0.000 0.300 218 F C 2.469 178.351 175.800 0.136 0.000 1.090 218 F CA 0.966 59.020 58.000 0.089 0.000 1.293 218 F CB -0.403 38.637 39.000 0.066 0.000 1.013 218 F HN 0.239 nan 8.300 nan 0.000 0.486 219 A N -1.044 121.759 122.820 -0.029 0.000 2.015 219 A HA -0.189 4.130 4.320 -0.001 0.000 0.219 219 A C 1.333 178.729 177.584 -0.312 0.000 1.163 219 A CA 1.756 53.629 52.037 -0.273 0.000 0.646 219 A CB -1.153 17.632 19.000 -0.359 0.000 0.806 219 A HN 0.652 nan 8.150 nan 0.000 0.448 220 H N -1.013 118.073 119.070 0.027 0.000 2.505 220 H HA 0.216 4.772 4.556 -0.001 0.000 0.289 220 H C 0.020 175.350 175.328 0.002 0.000 1.052 220 H CA -0.629 55.431 56.048 0.021 0.000 1.156 220 H CB 0.308 30.083 29.762 0.021 0.000 1.507 220 H HN 0.127 nan 8.280 nan 0.000 0.548 221 R N 2.254 122.775 120.500 0.035 0.000 2.401 221 R HA 0.010 4.349 4.340 -0.001 0.000 0.299 221 R C -1.677 174.563 176.300 -0.101 0.000 1.064 221 R CA -1.319 54.724 56.100 -0.094 0.000 1.000 221 R CB 0.503 30.605 30.300 -0.331 0.000 0.973 221 R HN 0.312 nan 8.270 nan 0.000 0.438 222 P HA -0.057 nan 4.420 nan 0.000 0.225 222 P C 0.157 177.405 177.300 -0.086 0.000 1.156 222 P CA 0.854 63.927 63.100 -0.045 0.000 0.787 222 P CB 0.402 32.086 31.700 -0.026 0.000 0.802 223 E N -1.002 119.091 120.200 -0.178 0.000 2.333 223 E HA -0.185 4.165 4.350 -0.001 0.000 0.198 223 E C 1.923 178.424 176.600 -0.164 0.000 1.007 223 E CA 0.805 57.098 56.400 -0.179 0.000 0.845 223 E CB -0.669 28.904 29.700 -0.211 0.000 0.766 223 E HN 0.434 nan 8.360 nan 0.000 0.507 224 H N 0.835 119.850 119.070 -0.092 0.000 2.389 224 H HA 0.004 4.560 4.556 -0.001 0.000 0.299 224 H C 1.659 176.956 175.328 -0.052 0.000 1.081 224 H CA 1.020 57.011 56.048 -0.095 0.000 1.345 224 H CB 0.113 29.781 29.762 -0.157 0.000 1.393 224 H HN 0.122 nan 8.280 nan 0.000 0.520 225 K N 0.555 120.999 120.400 0.073 0.000 2.211 225 K HA -0.063 4.256 4.320 -0.001 0.000 0.204 225 K C 1.166 177.783 176.600 0.027 0.000 1.047 225 K CA 1.552 57.864 56.287 0.041 0.000 0.935 225 K CB -0.088 32.427 32.500 0.025 0.000 0.728 225 K HN 0.375 nan 8.250 nan 0.000 0.452 226 T N -1.885 112.679 114.554 0.016 0.000 3.266 226 T HA 0.182 4.531 4.350 -0.001 0.000 0.278 226 T C 0.160 174.865 174.700 0.009 0.000 1.010 226 T CA -0.563 61.542 62.100 0.008 0.000 0.909 226 T CB 0.444 69.309 68.868 -0.006 0.000 1.122 226 T HN -0.072 nan 8.240 nan 0.000 0.536 227 S N 1.323 117.042 115.700 0.032 0.000 2.600 227 S HA 0.485 4.954 4.470 -0.001 0.000 0.300 227 S C -0.143 174.492 174.600 0.058 0.000 1.087 227 S CA -0.622 57.603 58.200 0.043 0.000 0.965 227 S CB 1.491 64.744 63.200 0.088 0.000 1.089 227 S HN 0.365 nan 8.310 nan 0.000 0.496 228 D N 0.742 121.175 120.400 0.055 0.000 2.369 228 D HA 0.238 4.878 4.640 -0.001 0.000 0.211 228 D C 0.487 176.824 176.300 0.062 0.000 1.077 228 D CA 0.246 54.284 54.000 0.063 0.000 0.842 228 D CB 0.043 40.885 40.800 0.070 0.000 0.947 228 D HN 0.497 nan 8.370 nan 0.000 0.509 229 S N -2.599 113.166 115.700 0.107 0.000 2.660 229 S HA 0.603 5.073 4.470 -0.001 0.000 0.264 229 S C -0.893 173.875 174.600 0.281 0.000 1.131 229 S CA -0.707 57.567 58.200 0.124 0.000 0.846 229 S CB 1.831 65.132 63.200 0.167 0.000 1.151 229 S HN 0.090 nan 8.310 nan 0.000 0.486 230 T N -0.323 114.361 114.554 0.216 0.000 2.786 230 T HA 0.666 5.015 4.350 -0.001 0.000 0.316 230 T C -2.360 172.327 174.700 -0.022 0.000 1.503 230 T CA -0.480 61.796 62.100 0.294 0.000 1.019 230 T CB 1.007 70.035 68.868 0.265 0.000 1.415 230 T HN 0.555 nan 8.240 nan 0.000 0.496 231 F N 2.468 122.337 119.950 -0.136 0.000 2.529 231 F HA 0.702 5.229 4.527 -0.000 0.000 0.320 231 F C -0.697 174.995 175.800 -0.180 0.000 1.118 231 F CA -0.937 56.919 58.000 -0.239 0.000 0.915 231 F CB 1.829 40.556 39.000 -0.454 0.000 1.161 231 F HN 0.247 nan 8.300 nan 0.000 0.445 232 L N 4.539 125.735 121.223 -0.044 0.000 2.346 232 L HA 0.689 5.028 4.340 -0.001 0.000 0.276 232 L C -0.737 176.072 176.870 -0.101 0.000 1.006 232 L CA -0.893 53.858 54.840 -0.147 0.000 0.817 232 L CB 1.658 43.687 42.059 -0.051 0.000 1.272 232 L HN 0.255 nan 8.230 nan 0.000 0.421 233 V N 3.500 123.252 119.914 -0.270 0.000 2.483 233 V HA 0.505 4.624 4.120 -0.001 0.000 0.297 233 V C -0.705 175.183 176.094 -0.343 0.000 1.027 233 V CA -0.542 61.662 62.300 -0.160 0.000 0.855 233 V CB 1.802 33.552 31.823 -0.121 0.000 0.995 233 V HN 0.411 nan 8.190 nan 0.000 0.424 234 F N 4.812 124.728 119.950 -0.057 0.000 2.482 234 F HA 0.776 5.303 4.527 -0.000 0.000 0.331 234 F C 0.178 175.959 175.800 -0.032 0.000 1.115 234 F CA -0.729 57.243 58.000 -0.046 0.000 0.955 234 F CB 2.054 41.034 39.000 -0.034 0.000 1.136 234 F HN 0.306 nan 8.300 nan 0.000 0.452 235 M N 3.340 123.010 119.600 0.117 0.000 2.165 235 M HA 0.640 5.120 4.480 -0.001 0.000 0.283 235 M C -0.659 175.682 176.300 0.068 0.000 0.978 235 M CA -0.381 54.958 55.300 0.064 0.000 0.948 235 M CB 1.983 34.588 32.600 0.008 0.000 1.599 235 M HN 0.570 nan 8.290 nan 0.000 0.450 236 S N 0.159 115.895 115.700 0.060 0.000 2.714 236 S HA 0.483 4.953 4.470 -0.001 0.000 0.280 236 S C -1.658 172.909 174.600 -0.055 0.000 1.200 236 S CA -0.718 57.533 58.200 0.084 0.000 0.900 236 S CB 1.396 64.711 63.200 0.191 0.000 1.235 236 S HN 0.797 nan 8.310 nan 0.000 0.512 237 H N 0.460 119.539 119.070 0.014 0.000 2.582 237 H HA 0.506 5.062 4.556 -0.001 0.000 0.345 237 H C 0.582 175.837 175.328 -0.121 0.000 1.104 237 H CA 0.521 56.490 56.048 -0.131 0.000 1.390 237 H CB 0.898 30.456 29.762 -0.341 0.000 1.461 237 H HN 0.730 nan 8.280 nan 0.000 0.551 238 G N 1.635 110.457 108.800 0.037 0.000 2.454 238 G HA2 0.565 4.525 3.960 -0.001 0.000 0.329 238 G HA3 0.565 4.525 3.960 -0.001 0.000 0.329 238 G C -0.088 174.780 174.900 -0.052 0.000 1.177 238 G CA -0.561 44.524 45.100 -0.024 0.000 0.951 238 G HN 0.645 nan 8.290 nan 0.000 0.485 239 I N -2.195 118.335 120.570 -0.066 0.000 3.911 239 I HA 0.606 4.776 4.170 -0.001 0.000 0.262 239 I C 1.524 177.619 176.117 -0.035 0.000 1.097 239 I CA -1.344 59.927 61.300 -0.049 0.000 1.318 239 I CB 0.912 38.882 38.000 -0.051 0.000 1.350 239 I HN 0.418 nan 8.210 nan 0.000 0.439 240 R N 0.230 120.714 120.500 -0.025 0.000 2.061 240 R HA -0.064 4.276 4.340 -0.001 0.000 0.230 240 R C 1.996 178.280 176.300 -0.028 0.000 1.140 240 R CA 2.287 58.374 56.100 -0.023 0.000 0.940 240 R CB -0.387 29.904 30.300 -0.015 0.000 0.839 240 R HN 0.649 nan 8.270 nan 0.000 0.429 241 E N -1.011 119.174 120.200 -0.024 0.000 2.110 241 E HA -0.053 4.296 4.350 -0.001 0.000 0.193 241 E C 0.920 177.497 176.600 -0.039 0.000 0.988 241 E CA 1.145 57.530 56.400 -0.025 0.000 0.804 241 E CB 0.211 29.905 29.700 -0.011 0.000 0.745 241 E HN 0.509 nan 8.360 nan 0.000 0.458 242 G N -0.557 108.213 108.800 -0.050 0.000 2.530 242 G HA2 0.042 4.002 3.960 -0.001 0.000 0.081 242 G HA3 0.042 4.002 3.960 -0.001 0.000 0.081 242 G C -1.278 173.578 174.900 -0.073 0.000 1.062 242 G CA -0.719 44.343 45.100 -0.064 0.000 1.108 242 G HN 0.019 nan 8.290 nan 0.000 0.466 243 I N 1.315 121.839 120.570 -0.077 0.000 2.353 243 I HA 0.407 4.576 4.170 -0.001 0.000 0.293 243 I C 0.223 176.312 176.117 -0.047 0.000 0.992 243 I CA -0.669 60.601 61.300 -0.051 0.000 1.268 243 I CB 1.553 39.525 38.000 -0.046 0.000 1.387 243 I HN 0.433 nan 8.210 nan 0.000 0.478 244 C N 5.400 124.665 119.300 -0.058 0.000 2.585 244 C HA 0.451 4.911 4.460 -0.001 0.000 0.406 244 C C 1.244 176.318 174.990 0.140 0.000 1.312 244 C CA -0.470 58.483 59.018 -0.109 0.000 1.924 244 C CB -0.392 27.195 27.740 -0.254 0.000 2.578 244 C HN 0.947 nan 8.230 nan 0.000 0.580 245 G N 2.391 111.286 108.800 0.158 0.000 2.621 245 G HA2 0.312 4.271 3.960 -0.001 0.000 0.271 245 G HA3 0.312 4.271 3.960 -0.001 0.000 0.271 245 G C 0.821 175.949 174.900 0.379 0.000 1.236 245 G CA -0.415 44.823 45.100 0.229 0.000 0.958 245 G HN 0.901 nan 8.290 nan 0.000 0.512 246 K N -0.701 119.854 120.400 0.259 0.000 2.103 246 K HA 0.066 4.386 4.320 -0.001 0.000 0.204 246 K C 1.471 178.246 176.600 0.291 0.000 1.052 246 K CA 0.838 57.279 56.287 0.258 0.000 0.945 246 K CB 0.056 32.552 32.500 -0.007 0.000 0.722 246 K HN 0.233 nan 8.250 nan 0.000 0.443 247 K N 1.251 121.774 120.400 0.204 0.000 2.522 247 K HA -0.011 4.309 4.320 -0.001 0.000 0.194 247 K C -0.286 176.409 176.600 0.158 0.000 1.026 247 K CA -0.004 56.373 56.287 0.150 0.000 1.119 247 K CB -0.228 32.331 32.500 0.097 0.000 0.856 247 K HN 0.340 nan 8.250 nan 0.000 0.513 248 H N 1.009 120.158 119.070 0.132 0.000 2.732 248 H HA 0.101 4.656 4.556 -0.001 0.000 0.351 248 H C -0.247 175.106 175.328 0.040 0.000 1.090 248 H CA 0.009 56.104 56.048 0.078 0.000 1.431 248 H CB 0.652 30.459 29.762 0.075 0.000 1.447 248 H HN 0.043 nan 8.280 nan 0.000 0.582 249 S N 2.633 117.914 115.700 -0.699 0.000 2.556 249 S HA 0.170 4.639 4.470 -0.001 0.000 0.271 249 S C 0.569 174.772 174.600 -0.662 0.000 1.135 249 S CA -0.940 56.934 58.200 -0.543 0.000 0.858 249 S CB 1.746 64.818 63.200 -0.213 0.000 1.114 249 S HN 0.853 nan 8.310 nan 0.000 0.468 250 E N 0.373 120.364 120.200 -0.348 0.000 2.267 250 E HA -0.199 4.150 4.350 -0.001 0.000 0.197 250 E C 1.308 177.833 176.600 -0.125 0.000 0.998 250 E CA 1.420 57.719 56.400 -0.168 0.000 0.830 250 E CB 0.011 29.669 29.700 -0.070 0.000 0.751 250 E HN 0.664 nan 8.360 nan 0.000 0.491 251 Q N -0.765 118.955 119.800 -0.133 0.000 2.107 251 Q HA 0.025 4.364 4.340 -0.001 0.000 0.195 251 Q C 0.413 176.363 176.000 -0.083 0.000 0.964 251 Q CA 0.622 56.374 55.803 -0.085 0.000 0.833 251 Q CB 0.618 29.317 28.738 -0.066 0.000 0.910 251 Q HN -0.033 nan 8.270 nan 0.000 0.465 252 V N 2.979 122.825 119.914 -0.114 0.000 2.266 252 V HA 0.324 4.443 4.120 -0.001 0.000 0.271 252 V C -2.465 173.557 176.094 -0.120 0.000 1.032 252 V CA -1.915 60.335 62.300 -0.083 0.000 0.806 252 V CB 0.704 32.497 31.823 -0.050 0.000 1.052 252 V HN 0.059 nan 8.190 nan 0.000 0.449 253 P HA 0.232 nan 4.420 nan 0.000 0.271 253 P C -0.673 176.717 177.300 0.150 0.000 1.216 253 P CA 0.043 63.162 63.100 0.032 0.000 0.771 253 P CB 0.621 32.383 31.700 0.103 0.000 0.864 254 D N 3.683 124.308 120.400 0.376 0.000 2.408 254 D HA 0.304 4.944 4.640 -0.001 0.000 0.261 254 D C -1.194 175.229 176.300 0.205 0.000 1.190 254 D CA -0.180 53.966 54.000 0.244 0.000 0.910 254 D CB -0.056 40.873 40.800 0.216 0.000 1.097 254 D HN 0.007 nan 8.370 nan 0.000 0.522 255 I N 3.106 123.747 120.570 0.118 0.000 2.545 255 I HA 0.373 4.543 4.170 -0.001 0.000 0.292 255 I C -0.565 175.570 176.117 0.029 0.000 1.040 255 I CA -1.079 60.245 61.300 0.039 0.000 1.068 255 I CB 1.593 39.604 38.000 0.018 0.000 1.251 255 I HN 0.342 nan 8.210 nan 0.000 0.424 256 L N 6.533 127.761 121.223 0.008 0.000 2.295 256 L HA 0.460 4.800 4.340 -0.001 0.000 0.285 256 L C -0.325 176.516 176.870 -0.048 0.000 1.035 256 L CA 0.102 54.938 54.840 -0.007 0.000 0.806 256 L CB 1.158 43.217 42.059 0.000 0.000 1.214 256 L HN 0.561 nan 8.230 nan 0.000 0.426 257 Q N 4.367 124.144 119.800 -0.039 0.000 2.222 257 Q HA 0.340 4.680 4.340 -0.001 0.000 0.252 257 Q C 0.828 176.794 176.000 -0.056 0.000 0.926 257 Q CA -0.695 55.080 55.803 -0.047 0.000 0.899 257 Q CB 2.073 30.796 28.738 -0.024 0.000 1.250 257 Q HN 0.766 nan 8.270 nan 0.000 0.441 258 L N 1.153 122.343 121.223 -0.055 0.000 2.127 258 L HA -0.246 4.094 4.340 -0.001 0.000 0.211 258 L C 1.954 178.896 176.870 0.120 0.000 1.089 258 L CA 0.945 55.791 54.840 0.009 0.000 0.757 258 L CB -0.595 41.476 42.059 0.020 0.000 0.899 258 L HN 0.768 nan 8.230 nan 0.000 0.434 259 N N 0.566 119.276 118.700 0.017 0.000 2.149 259 N HA -0.190 4.550 4.740 -0.001 0.000 0.188 259 N C 1.822 177.382 175.510 0.084 0.000 1.019 259 N CA 1.680 54.739 53.050 0.015 0.000 0.857 259 N CB 0.118 38.588 38.487 -0.028 0.000 0.997 259 N HN 0.365 nan 8.380 nan 0.000 0.426 260 A N 0.878 123.732 122.820 0.055 0.000 1.930 260 A HA -0.031 4.288 4.320 -0.001 0.000 0.217 260 A C 2.268 179.893 177.584 0.068 0.000 1.175 260 A CA 0.633 52.702 52.037 0.053 0.000 0.627 260 A CB -0.423 18.595 19.000 0.029 0.000 0.815 260 A HN 0.260 nan 8.150 nan 0.000 0.443 261 I N -1.798 118.804 120.570 0.054 0.000 2.226 261 I HA -0.239 3.930 4.170 -0.001 0.000 0.245 261 I C 2.174 178.290 176.117 -0.002 0.000 1.100 261 I CA 1.322 62.622 61.300 -0.000 0.000 1.374 261 I CB -0.401 37.494 38.000 -0.175 0.000 1.057 261 I HN 0.276 nan 8.210 nan 0.000 0.413 262 F N 1.126 121.055 119.950 -0.034 0.000 2.186 262 F HA -0.138 4.388 4.527 -0.001 0.000 0.299 262 F C 2.252 178.042 175.800 -0.016 0.000 1.090 262 F CA 1.535 59.521 58.000 -0.024 0.000 1.307 262 F CB -0.904 38.075 39.000 -0.034 0.000 1.019 262 F HN 0.091 nan 8.300 nan 0.000 0.489 263 N N -0.265 118.536 118.700 0.168 0.000 2.120 263 N HA -0.224 4.515 4.740 -0.001 0.000 0.188 263 N C 1.764 177.305 175.510 0.051 0.000 1.024 263 N CA 1.219 54.324 53.050 0.092 0.000 0.852 263 N CB -0.268 38.262 38.487 0.072 0.000 1.003 263 N HN 0.167 nan 8.380 nan 0.000 0.424 264 M N 0.261 119.886 119.600 0.042 0.000 2.460 264 M HA 0.007 4.486 4.480 -0.001 0.000 0.263 264 M C 0.649 176.930 176.300 -0.032 0.000 1.071 264 M CA 0.883 56.191 55.300 0.013 0.000 1.096 264 M CB 0.419 33.041 32.600 0.037 0.000 1.408 264 M HN 0.093 nan 8.290 nan 0.000 0.463 265 L N -0.762 120.442 121.223 -0.032 0.000 2.766 265 L HA 0.241 4.580 4.340 -0.001 0.000 0.242 265 L C 0.589 177.418 176.870 -0.068 0.000 1.136 265 L CA 0.269 55.062 54.840 -0.080 0.000 0.933 265 L CB -1.580 40.415 42.059 -0.107 0.000 1.241 265 L HN 0.434 nan 8.230 nan 0.000 0.522 266 N N -1.668 117.022 118.700 -0.016 0.000 2.263 266 N HA -0.052 4.688 4.740 -0.001 0.000 0.239 266 N C 0.690 176.193 175.510 -0.012 0.000 1.317 266 N CA 0.235 53.289 53.050 0.007 0.000 0.909 266 N CB 0.755 39.270 38.487 0.046 0.000 1.171 266 N HN -0.185 nan 8.380 nan 0.000 0.492 267 T N -0.185 114.370 114.554 0.002 0.000 2.720 267 T HA -0.203 4.147 4.350 -0.001 0.000 0.268 267 T C 1.757 176.460 174.700 0.005 0.000 1.037 267 T CA 1.506 63.606 62.100 0.000 0.000 1.144 267 T CB -0.311 68.564 68.868 0.013 0.000 0.864 267 T HN 0.611 nan 8.240 nan 0.000 0.444 268 K N 1.396 121.805 120.400 0.015 0.000 1.978 268 K HA -0.094 4.225 4.320 -0.001 0.000 0.214 268 K C 1.596 178.213 176.600 0.029 0.000 1.049 268 K CA 1.933 58.234 56.287 0.023 0.000 0.939 268 K CB -0.201 32.314 32.500 0.026 0.000 0.721 268 K HN 0.350 nan 8.250 nan 0.000 0.441 269 N N -1.258 117.455 118.700 0.022 0.000 2.398 269 N HA 0.039 4.779 4.740 -0.001 0.000 0.188 269 N C -0.745 174.741 175.510 -0.040 0.000 1.122 269 N CA 0.036 53.102 53.050 0.028 0.000 0.866 269 N CB 0.565 39.069 38.487 0.028 0.000 0.970 269 N HN 0.117 nan 8.380 nan 0.000 0.462 270 C N 0.592 119.859 119.300 -0.054 0.000 3.355 270 C HA 0.335 4.795 4.460 -0.001 0.000 0.287 270 C C -2.143 172.805 174.990 -0.069 0.000 1.036 270 C CA -1.310 57.639 59.018 -0.116 0.000 1.246 270 C CB 0.217 27.844 27.740 -0.188 0.000 1.754 270 C HN 0.165 nan 8.230 nan 0.000 0.592 271 P HA -0.035 nan 4.420 nan 0.000 0.225 271 P C 1.477 178.769 177.300 -0.013 0.000 1.156 271 P CA 1.235 64.332 63.100 -0.004 0.000 0.787 271 P CB 0.188 31.901 31.700 0.022 0.000 0.802 272 S N -0.305 115.382 115.700 -0.021 0.000 2.428 272 S HA -0.004 4.466 4.470 -0.001 0.000 0.230 272 S C 1.633 176.207 174.600 -0.042 0.000 1.014 272 S CA 0.814 59.009 58.200 -0.008 0.000 0.957 272 S CB -0.938 62.283 63.200 0.035 0.000 0.784 272 S HN 0.154 nan 8.310 nan 0.000 0.499 273 L N 1.160 122.311 121.223 -0.120 0.000 2.592 273 L HA 0.203 4.543 4.340 -0.001 0.000 0.227 273 L C 1.053 177.874 176.870 -0.082 0.000 1.127 273 L CA -0.075 54.675 54.840 -0.150 0.000 0.884 273 L CB -0.051 41.831 42.059 -0.295 0.000 1.065 273 L HN 0.249 nan 8.230 nan 0.000 0.457 274 K N 1.234 121.607 120.400 -0.044 0.000 2.484 274 K HA -0.116 4.203 4.320 -0.001 0.000 0.280 274 K C -0.152 176.459 176.600 0.018 0.000 1.013 274 K CA 0.510 56.791 56.287 -0.010 0.000 1.029 274 K CB 0.518 33.020 32.500 0.002 0.000 0.902 274 K HN 0.080 nan 8.250 nan 0.000 0.481 275 D N 1.313 121.741 120.400 0.046 0.000 2.911 275 D HA -0.141 4.498 4.640 -0.001 0.000 0.199 275 D C -0.961 175.419 176.300 0.133 0.000 1.041 275 D CA 1.326 55.393 54.000 0.112 0.000 1.013 275 D CB -0.621 40.239 40.800 0.099 0.000 1.093 275 D HN 0.663 nan 8.370 nan 0.000 0.431 276 K N 0.656 121.061 120.400 0.008 0.000 2.182 276 K HA 0.505 4.824 4.320 -0.001 0.000 0.262 276 K C -2.647 173.799 176.600 -0.256 0.000 0.957 276 K CA -1.715 54.517 56.287 -0.092 0.000 0.842 276 K CB 1.594 34.065 32.500 -0.048 0.000 1.099 276 K HN -0.178 nan 8.250 nan 0.000 0.438 277 P HA -0.035 nan 4.420 nan 0.000 0.263 277 P C -1.237 175.871 177.300 -0.320 0.000 1.195 277 P CA 0.090 62.862 63.100 -0.546 0.000 0.762 277 P CB 0.369 31.689 31.700 -0.633 0.000 0.799 278 K N 2.243 122.474 120.400 -0.282 0.000 2.425 278 K HA 0.404 4.724 4.320 -0.001 0.000 0.259 278 K C -0.960 175.437 176.600 -0.339 0.000 0.978 278 K CA -0.747 55.376 56.287 -0.274 0.000 0.883 278 K CB 1.405 33.776 32.500 -0.215 0.000 1.110 278 K HN 0.107 nan 8.250 nan 0.000 0.436 279 V N 5.514 125.116 119.914 -0.521 0.000 2.348 279 V HA 0.308 4.428 4.120 -0.001 0.000 0.270 279 V C -0.059 175.817 176.094 -0.363 0.000 1.037 279 V CA -0.634 61.326 62.300 -0.567 0.000 0.872 279 V CB 0.345 31.481 31.823 -1.145 0.000 1.002 279 V HN 0.623 nan 8.190 nan 0.000 0.464 280 I N 6.226 126.668 120.570 -0.213 0.000 2.336 280 I HA 0.469 4.639 4.170 -0.001 0.000 0.292 280 I C -0.233 175.885 176.117 0.002 0.000 0.991 280 I CA -0.083 61.159 61.300 -0.095 0.000 1.227 280 I CB 1.463 39.350 38.000 -0.187 0.000 1.366 280 I HN 0.422 nan 8.210 nan 0.000 0.466 281 I N 7.428 128.044 120.570 0.076 0.000 2.418 281 I HA 0.449 4.619 4.170 -0.001 0.000 0.287 281 I C -0.654 175.547 176.117 0.140 0.000 1.008 281 I CA -0.328 61.026 61.300 0.090 0.000 1.104 281 I CB 1.451 39.504 38.000 0.087 0.000 1.264 281 I HN 0.397 nan 8.210 nan 0.000 0.438 282 I N 5.869 126.504 120.570 0.108 0.000 2.465 282 I HA 0.307 4.477 4.170 -0.001 0.000 0.291 282 I C -0.457 175.702 176.117 0.070 0.000 1.014 282 I CA -0.562 60.806 61.300 0.113 0.000 1.093 282 I CB 2.063 40.096 38.000 0.056 0.000 1.267 282 I HN 0.530 nan 8.210 nan 0.000 0.431 283 Q N 6.042 125.886 119.800 0.073 0.000 2.456 283 Q HA 0.679 5.018 4.340 -0.001 0.000 0.252 283 Q C -1.165 174.856 176.000 0.035 0.000 1.042 283 Q CA -0.501 55.327 55.803 0.041 0.000 0.766 283 Q CB 1.474 30.230 28.738 0.030 0.000 1.196 283 Q HN 0.776 nan 8.270 nan 0.000 0.504 284 A N 3.077 125.910 122.820 0.023 0.000 3.258 284 A HA 0.693 5.013 4.320 -0.001 0.000 0.318 284 A C -0.097 177.496 177.584 0.015 0.000 0.990 284 A CA -0.258 51.788 52.037 0.016 0.000 0.885 284 A CB 0.314 19.315 19.000 0.000 0.000 1.090 284 A HN 0.794 nan 8.150 nan 0.000 0.479 285 A N 1.914 124.750 122.820 0.027 0.000 2.545 285 A HA 0.355 4.674 4.320 -0.001 0.000 0.253 285 A C 0.670 178.277 177.584 0.039 0.000 1.074 285 A CA 0.227 52.285 52.037 0.036 0.000 0.760 285 A CB -0.099 18.932 19.000 0.053 0.000 1.005 285 A HN 0.740 nan 8.150 nan 0.000 0.506 286 R N 2.051 122.559 120.500 0.013 0.000 2.490 286 R HA 0.289 4.629 4.340 -0.001 0.000 0.280 286 R C 1.027 177.325 176.300 -0.004 0.000 1.077 286 R CA 0.419 56.517 56.100 -0.002 0.000 1.065 286 R CB 0.863 31.156 30.300 -0.010 0.000 1.003 286 R HN 0.788 nan 8.270 nan 0.000 0.470 287 G N 2.066 110.852 108.800 -0.023 0.000 3.401 287 G HA2 -0.019 3.940 3.960 -0.001 0.000 0.251 287 G HA3 -0.019 3.940 3.960 -0.001 0.000 0.251 287 G C -0.423 174.464 174.900 -0.022 0.000 0.960 287 G CA -0.047 45.033 45.100 -0.033 0.000 1.900 287 G HN 0.549 nan 8.290 nan 0.000 0.645 288 D N -0.454 119.939 120.400 -0.012 0.000 2.506 288 D HA 0.546 5.186 4.640 -0.001 0.000 0.254 288 D C 0.346 176.644 176.300 -0.003 0.000 1.089 288 D CA -0.403 53.592 54.000 -0.008 0.000 1.050 288 D CB 1.373 42.169 40.800 -0.008 0.000 1.221 288 D HN 0.058 nan 8.370 nan 0.000 0.589 289 S N 0.270 115.970 115.700 -0.000 0.000 2.585 289 S HA 0.315 4.785 4.470 -0.001 0.000 0.273 289 S C -2.242 172.358 174.600 0.001 0.000 1.339 289 S CA -0.894 57.309 58.200 0.006 0.000 1.028 289 S CB 0.691 63.898 63.200 0.012 0.000 0.906 289 S HN 0.304 nan 8.310 nan 0.000 0.528 290 P HA 0.015 nan 4.420 nan 0.000 0.263 290 P C 0.339 177.625 177.300 -0.024 0.000 1.168 290 P CA 0.197 63.290 63.100 -0.011 0.000 0.759 290 P CB 0.158 31.851 31.700 -0.011 0.000 0.782 291 G N 2.101 110.882 108.800 -0.032 0.000 3.397 291 G HA2 0.343 4.303 3.960 -0.001 0.000 0.248 291 G HA3 0.343 4.303 3.960 -0.001 0.000 0.248 291 G C 0.061 174.924 174.900 -0.063 0.000 1.284 291 G CA -0.217 44.859 45.100 -0.039 0.000 1.570 291 G HN 0.461 nan 8.290 nan 0.000 0.587 292 V N -2.923 116.942 119.914 -0.081 0.000 3.074 292 V HA 0.854 4.974 4.120 -0.001 0.000 0.314 292 V C -0.583 175.431 176.094 -0.132 0.000 1.117 292 V CA -1.301 60.918 62.300 -0.136 0.000 1.014 292 V CB 2.013 33.710 31.823 -0.210 0.000 1.057 292 V HN -0.027 nan 8.190 nan 0.000 0.438 293 V N 0.919 120.734 119.914 -0.166 0.000 3.049 293 V HA 0.634 4.754 4.120 -0.001 0.000 0.309 293 V C -1.700 174.326 176.094 -0.114 0.000 1.148 293 V CA -0.649 61.601 62.300 -0.083 0.000 0.990 293 V CB 2.474 34.300 31.823 0.005 0.000 1.039 293 V HN 0.990 nan 8.190 nan 0.000 0.430 294 W N 5.207 126.573 121.300 0.109 0.000 2.376 294 W HA 0.670 5.330 4.660 -0.001 0.000 0.322 294 W C -0.470 176.185 176.519 0.227 0.000 1.160 294 W CA -0.330 57.100 57.345 0.142 0.000 1.218 294 W CB 1.498 30.998 29.460 0.067 0.000 1.205 294 W HN 0.548 nan 8.180 nan 0.000 0.559 295 F N 0.821 120.933 119.950 0.270 0.000 2.601 295 F HA 0.559 5.085 4.527 -0.001 0.000 0.309 295 F C -0.781 175.106 175.800 0.145 0.000 1.089 295 F CA -2.398 55.695 58.000 0.156 0.000 0.940 295 F CB 1.090 40.140 39.000 0.084 0.000 1.273 295 F HN 0.145 nan 8.300 nan 0.000 0.450 296 K N 3.402 123.721 120.400 -0.136 0.000 2.416 296 K HA 0.192 4.511 4.320 -0.001 0.000 0.283 296 K C -0.688 175.648 176.600 -0.440 0.000 1.037 296 K CA 0.061 56.208 56.287 -0.234 0.000 0.995 296 K CB 0.286 32.750 32.500 -0.060 0.000 0.938 296 K HN 0.851 nan 8.250 nan 0.000 0.475 297 D N 0.000 120.137 120.400 -0.439 0.000 6.856 297 D HA 0.000 4.640 4.640 -0.001 0.000 0.175 297 D CA 0.000 53.811 54.000 -0.315 0.000 0.868 297 D CB 0.000 40.549 40.800 -0.418 0.000 0.688 297 D HN 0.000 nan 8.370 nan 0.000 0.683