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 2v4i_1_F DATA FIRST_RESID 182 DATA SEQUENCE LLTFFATDAR LDPAEQDRLF RRVMDRTFNA VSIDTDTSTS DTAVLFANGL DATA SEQUENCE AGEVDAGEFE EALHTAALAL VKDIASDGEG AAKLIEVQVT GARDDAQAKR DATA SEQUENCE VGKTVVNSPL VKTAVHGCDP NWGRVAMAIG KCSDDTDIDQ ERVTIRFGEV DATA SEQUENCE EVYPPDDALR AAVAEHLRGD EVVIGIDLAI ADGAFTVYGC DLTEGYVRLN DATA SEQUENCE SE 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 182 L HA 0.000 nan 4.340 nan 0.000 0.249 182 L C 0.000 176.788 176.870 -0.136 0.000 1.165 182 L CA 0.000 54.804 54.840 -0.059 0.000 0.813 182 L CB 0.000 42.033 42.059 -0.043 0.000 0.961 183 L N 3.875 124.978 121.223 -0.200 0.000 2.406 183 L HA 0.629 4.968 4.340 -0.001 0.000 0.272 183 L C -0.423 176.098 176.870 -0.581 0.000 0.980 183 L CA -0.327 54.282 54.840 -0.386 0.000 0.831 183 L CB 2.187 44.138 42.059 -0.179 0.000 1.253 183 L HN 0.694 nan 8.230 nan 0.000 0.406 184 T N 2.903 116.917 114.554 -0.900 0.000 2.991 184 T HA 0.682 5.032 4.350 -0.001 0.000 0.303 184 T C -1.390 172.804 174.700 -0.844 0.000 1.015 184 T CA -0.240 61.375 62.100 -0.808 0.000 1.007 184 T CB 0.536 68.896 68.868 -0.847 0.000 1.034 184 T HN 0.215 nan 8.240 nan 0.000 0.446 185 F N 4.587 124.438 119.950 -0.165 0.000 2.493 185 F HA 0.705 5.231 4.527 -0.001 0.000 0.329 185 F C -0.497 175.217 175.800 -0.144 0.000 1.126 185 F CA -1.100 56.881 58.000 -0.032 0.000 0.937 185 F CB 1.275 40.310 39.000 0.058 0.000 1.146 185 F HN 0.428 nan 8.300 nan 0.000 0.442 186 F N 1.860 121.938 119.950 0.214 0.000 2.458 186 F HA 0.798 5.325 4.527 -0.000 0.000 0.330 186 F C 0.078 176.018 175.800 0.234 0.000 1.082 186 F CA -0.947 57.172 58.000 0.198 0.000 0.995 186 F CB 1.915 41.023 39.000 0.180 0.000 1.170 186 F HN 0.540 nan 8.300 nan 0.000 0.478 187 A N 1.605 124.659 122.820 0.389 0.000 2.398 187 A HA 0.720 5.040 4.320 -0.001 0.000 0.301 187 A C -0.840 176.911 177.584 0.278 0.000 1.041 187 A CA -0.554 51.675 52.037 0.321 0.000 0.711 187 A CB 1.756 20.898 19.000 0.236 0.000 1.240 187 A HN 0.665 nan 8.150 nan 0.000 0.420 188 T N 0.037 114.738 114.554 0.245 0.000 2.883 188 T HA 0.523 4.873 4.350 -0.001 0.000 0.301 188 T C -0.651 174.115 174.700 0.111 0.000 1.158 188 T CA 0.088 62.314 62.100 0.210 0.000 1.007 188 T CB 1.408 70.457 68.868 0.301 0.000 1.186 188 T HN 0.710 nan 8.240 nan 0.000 0.499 189 D N 1.146 121.595 120.400 0.082 0.000 2.398 189 D HA 0.362 5.001 4.640 -0.001 0.000 0.210 189 D C 0.837 177.139 176.300 0.003 0.000 1.094 189 D CA -0.257 53.766 54.000 0.038 0.000 0.839 189 D CB -0.105 40.718 40.800 0.038 0.000 0.963 189 D HN 0.609 nan 8.370 nan 0.000 0.506 190 A N 0.739 123.548 122.820 -0.018 0.000 2.466 190 A HA 0.260 4.580 4.320 -0.001 0.000 0.238 190 A C 0.378 177.886 177.584 -0.126 0.000 1.074 190 A CA -0.366 51.622 52.037 -0.082 0.000 0.774 190 A CB 0.215 19.120 19.000 -0.158 0.000 1.015 190 A HN 0.209 nan 8.150 nan 0.000 0.498 191 R N 1.349 121.787 120.500 -0.104 0.000 2.221 191 R HA 0.583 4.922 4.340 -0.001 0.000 0.327 191 R C -1.518 174.701 176.300 -0.135 0.000 1.033 191 R CA -0.192 55.849 56.100 -0.098 0.000 0.887 191 R CB 0.241 30.508 30.300 -0.055 0.000 1.057 191 R HN 0.697 nan 8.270 nan 0.000 0.455 192 L N 3.269 124.403 121.223 -0.149 0.000 2.436 192 L HA 0.233 4.573 4.340 -0.001 0.000 0.268 192 L C -0.658 176.158 176.870 -0.090 0.000 0.974 192 L CA -1.146 53.599 54.840 -0.157 0.000 0.826 192 L CB 2.039 43.932 42.059 -0.277 0.000 1.291 192 L HN 0.610 nan 8.230 nan 0.000 0.406 193 D N 4.740 125.105 120.400 -0.058 0.000 2.520 193 D HA -0.007 4.633 4.640 -0.001 0.000 0.243 193 D C -1.631 174.652 176.300 -0.028 0.000 1.160 193 D CA -0.969 53.011 54.000 -0.032 0.000 0.877 193 D CB 1.306 42.097 40.800 -0.016 0.000 1.150 193 D HN 0.192 nan 8.370 nan 0.000 0.494 194 P HA -0.223 nan 4.420 nan 0.000 0.215 194 P C 0.937 178.236 177.300 -0.003 0.000 1.163 194 P CA 2.404 65.493 63.100 -0.018 0.000 0.894 194 P CB 0.033 31.726 31.700 -0.011 0.000 0.791 195 A N -0.063 122.760 122.820 0.005 0.000 1.858 195 A HA -0.245 4.075 4.320 -0.001 0.000 0.216 195 A C 2.149 179.750 177.584 0.028 0.000 1.190 195 A CA 1.862 53.909 52.037 0.017 0.000 0.617 195 A CB -1.378 17.632 19.000 0.015 0.000 0.827 195 A HN 0.204 nan 8.150 nan 0.000 0.443 196 E N -0.722 119.492 120.200 0.024 0.000 2.204 196 E HA -0.249 4.101 4.350 -0.001 0.000 0.195 196 E C 2.198 178.832 176.600 0.056 0.000 0.990 196 E CA 1.197 57.620 56.400 0.037 0.000 0.821 196 E CB -0.146 29.571 29.700 0.028 0.000 0.750 196 E HN 0.819 nan 8.360 nan 0.000 0.477 197 Q N 0.881 120.703 119.800 0.037 0.000 2.123 197 Q HA -0.176 4.163 4.340 -0.001 0.000 0.199 197 Q C 1.177 177.241 176.000 0.107 0.000 0.966 197 Q CA 1.331 57.166 55.803 0.054 0.000 0.845 197 Q CB 0.189 28.912 28.738 -0.025 0.000 0.907 197 Q HN 0.120 nan 8.270 nan 0.000 0.439 198 D N 0.185 120.632 120.400 0.079 0.000 2.144 198 D HA -0.116 4.523 4.640 -0.001 0.000 0.199 198 D C 1.920 178.315 176.300 0.157 0.000 0.984 198 D CA 0.976 55.049 54.000 0.120 0.000 0.834 198 D CB 0.025 40.869 40.800 0.073 0.000 0.955 198 D HN 0.248 nan 8.370 nan 0.000 0.465 199 R N 0.284 120.850 120.500 0.110 0.000 2.066 199 R HA 0.006 4.345 4.340 -0.001 0.000 0.232 199 R C 2.484 178.847 176.300 0.106 0.000 1.131 199 R CA 0.736 56.891 56.100 0.093 0.000 0.955 199 R CB -0.520 29.820 30.300 0.066 0.000 0.851 199 R HN 0.279 nan 8.270 nan 0.000 0.432 200 L N -0.669 120.633 121.223 0.133 0.000 2.275 200 L HA -0.021 4.318 4.340 -0.001 0.000 0.215 200 L C 1.992 178.956 176.870 0.158 0.000 1.119 200 L CA 1.243 56.166 54.840 0.137 0.000 0.790 200 L CB -0.328 41.834 42.059 0.172 0.000 0.919 200 L HN 0.032 nan 8.230 nan 0.000 0.443 201 F N 1.280 121.251 119.950 0.034 0.000 2.187 201 F HA 0.011 4.537 4.527 -0.001 0.000 0.295 201 F C 2.643 178.440 175.800 -0.005 0.000 1.091 201 F CA 1.131 59.129 58.000 -0.002 0.000 1.308 201 F CB -0.186 38.813 39.000 -0.002 0.000 1.030 201 F HN -0.067 nan 8.300 nan 0.000 0.487 202 R N 0.088 120.569 120.500 -0.032 0.000 2.070 202 R HA -0.118 4.221 4.340 -0.001 0.000 0.233 202 R C 2.393 178.634 176.300 -0.098 0.000 1.137 202 R CA 1.699 57.732 56.100 -0.112 0.000 0.945 202 R CB -0.413 29.889 30.300 0.004 0.000 0.845 202 R HN 0.217 nan 8.270 nan 0.000 0.430 203 R N 0.016 120.502 120.500 -0.023 0.000 2.119 203 R HA -0.170 4.169 4.340 -0.001 0.000 0.246 203 R C 2.225 178.513 176.300 -0.021 0.000 1.146 203 R CA 1.734 57.836 56.100 0.002 0.000 0.962 203 R CB -0.449 29.870 30.300 0.033 0.000 0.863 203 R HN 0.128 nan 8.270 nan 0.000 0.442 204 V N 0.576 120.443 119.914 -0.079 0.000 2.488 204 V HA -0.185 3.934 4.120 -0.001 0.000 0.246 204 V C 2.300 178.258 176.094 -0.228 0.000 1.046 204 V CA 1.255 63.474 62.300 -0.135 0.000 1.053 204 V CB -0.247 31.477 31.823 -0.165 0.000 0.679 204 V HN 0.266 nan 8.190 nan 0.000 0.458 205 M N -0.276 119.143 119.600 -0.301 0.000 2.213 205 M HA -0.141 4.339 4.480 -0.001 0.000 0.263 205 M C 1.846 178.098 176.300 -0.079 0.000 1.062 205 M CA 1.470 56.637 55.300 -0.221 0.000 1.105 205 M CB -1.242 31.118 32.600 -0.399 0.000 1.385 205 M HN 0.339 nan 8.290 nan 0.000 0.417 206 D N -0.097 120.273 120.400 -0.051 0.000 2.144 206 D HA -0.078 4.561 4.640 -0.001 0.000 0.200 206 D C 2.010 178.412 176.300 0.171 0.000 0.978 206 D CA 0.877 54.914 54.000 0.062 0.000 0.833 206 D CB -0.086 40.758 40.800 0.074 0.000 0.961 206 D HN 0.259 nan 8.370 nan 0.000 0.470 207 R N 0.074 120.609 120.500 0.059 0.000 2.297 207 R HA 0.082 4.421 4.340 -0.001 0.000 0.197 207 R C 1.539 177.766 176.300 -0.123 0.000 0.943 207 R CA 0.594 56.681 56.100 -0.022 0.000 1.038 207 R CB 0.347 30.635 30.300 -0.020 0.000 0.957 207 R HN 0.371 nan 8.270 nan 0.000 0.484 208 T N -3.427 111.020 114.554 -0.179 0.000 3.429 208 T HA 0.118 4.467 4.350 -0.001 0.000 0.212 208 T C 1.524 176.027 174.700 -0.328 0.000 0.980 208 T CA -0.161 61.711 62.100 -0.379 0.000 1.201 208 T CB -0.520 67.964 68.868 -0.640 0.000 1.289 208 T HN -0.061 nan 8.240 nan 0.000 0.346 209 F N 2.510 122.409 119.950 -0.084 0.000 2.367 209 F HA 0.358 4.884 4.527 -0.001 0.000 0.298 209 F C 2.016 177.808 175.800 -0.014 0.000 1.094 209 F CA 0.328 58.299 58.000 -0.047 0.000 1.409 209 F CB -0.490 38.474 39.000 -0.060 0.000 1.064 209 F HN 0.191 nan 8.300 nan 0.000 0.528 210 N N -0.011 118.769 118.700 0.134 0.000 2.449 210 N HA 0.126 4.866 4.740 -0.001 0.000 0.191 210 N C 0.867 176.451 175.510 0.123 0.000 1.161 210 N CA 0.533 53.643 53.050 0.100 0.000 0.863 210 N CB 0.148 38.672 38.487 0.062 0.000 0.980 210 N HN 0.150 nan 8.380 nan 0.000 0.458 211 A N -0.343 122.570 122.820 0.156 0.000 2.631 211 A HA 0.351 4.670 4.320 -0.001 0.000 0.294 211 A C -0.177 177.538 177.584 0.218 0.000 1.156 211 A CA -0.290 51.895 52.037 0.247 0.000 0.963 211 A CB 0.526 19.764 19.000 0.397 0.000 1.202 211 A HN 0.008 nan 8.150 nan 0.000 0.523 212 V N -0.535 119.469 119.914 0.150 0.000 2.789 212 V HA 0.812 4.932 4.120 -0.001 0.000 0.311 212 V C -0.979 175.179 176.094 0.107 0.000 1.073 212 V CA -0.247 62.142 62.300 0.147 0.000 0.921 212 V CB 2.204 34.092 31.823 0.107 0.000 1.009 212 V HN 0.277 nan 8.190 nan 0.000 0.426 213 S N 5.343 121.099 115.700 0.093 0.000 2.575 213 S HA 0.591 5.061 4.470 -0.001 0.000 0.278 213 S C 0.028 174.659 174.600 0.051 0.000 1.139 213 S CA -0.652 57.585 58.200 0.062 0.000 0.954 213 S CB 1.512 64.735 63.200 0.039 0.000 1.054 213 S HN 0.595 nan 8.310 nan 0.000 0.483 214 I N 2.733 123.331 120.570 0.047 0.000 2.947 214 I HA 0.216 4.386 4.170 -0.001 0.000 0.263 214 I C 0.825 176.925 176.117 -0.030 0.000 1.130 214 I CA 0.770 62.088 61.300 0.029 0.000 1.448 214 I CB -0.447 37.601 38.000 0.080 0.000 1.222 214 I HN 0.776 nan 8.210 nan 0.000 0.453 215 D N -0.968 119.437 120.400 0.009 0.000 2.651 215 D HA 0.004 4.643 4.640 -0.001 0.000 0.280 215 D C 0.827 177.136 176.300 0.014 0.000 1.496 215 D CA 0.890 54.877 54.000 -0.021 0.000 0.792 215 D CB -0.478 40.366 40.800 0.074 0.000 1.144 215 D HN 0.260 nan 8.370 nan 0.000 0.470 216 T N -3.012 111.552 114.554 0.015 0.000 8.413 216 T HA -0.295 4.054 4.350 -0.001 0.000 0.334 216 T C -0.197 174.519 174.700 0.028 0.000 1.928 216 T CA 1.414 63.524 62.100 0.017 0.000 2.815 216 T CB -2.215 66.655 68.868 0.003 0.000 2.611 216 T HN 0.275 nan 8.240 nan 0.000 1.239 217 D N 2.814 123.240 120.400 0.044 0.000 2.608 217 D HA 0.254 4.894 4.640 -0.001 0.000 0.224 217 D C 0.316 176.638 176.300 0.038 0.000 1.123 217 D CA 0.201 54.228 54.000 0.044 0.000 1.030 217 D CB 0.449 41.285 40.800 0.060 0.000 1.093 217 D HN 0.569 nan 8.370 nan 0.000 0.497 218 T N 0.986 115.558 114.554 0.030 0.000 2.819 218 T HA 0.032 4.382 4.350 -0.001 0.000 0.282 218 T C 1.029 175.743 174.700 0.023 0.000 1.013 218 T CA 0.232 62.347 62.100 0.025 0.000 1.159 218 T CB 0.363 69.242 68.868 0.019 0.000 1.007 218 T HN 0.297 nan 8.240 nan 0.000 0.514 219 S N 1.959 117.672 115.700 0.022 0.000 2.707 219 S HA 0.372 4.842 4.470 -0.001 0.000 0.276 219 S C 1.426 176.035 174.600 0.015 0.000 1.179 219 S CA -0.298 57.913 58.200 0.019 0.000 0.992 219 S CB 1.153 64.365 63.200 0.018 0.000 1.030 219 S HN 0.760 nan 8.310 nan 0.000 0.554 220 T N -1.647 112.916 114.554 0.015 0.000 3.129 220 T HA 0.253 4.602 4.350 -0.001 0.000 0.251 220 T C 0.719 175.429 174.700 0.017 0.000 1.117 220 T CA 0.253 62.362 62.100 0.015 0.000 1.034 220 T CB -0.383 68.494 68.868 0.015 0.000 0.968 220 T HN 0.480 nan 8.240 nan 0.000 0.526 221 S N 0.258 115.967 115.700 0.015 0.000 2.820 221 S HA 0.190 4.659 4.470 -0.001 0.000 0.265 221 S C -0.577 174.027 174.600 0.007 0.000 1.043 221 S CA -0.603 57.608 58.200 0.017 0.000 1.245 221 S CB 0.311 63.525 63.200 0.022 0.000 1.187 221 S HN 0.394 nan 8.310 nan 0.000 0.673 222 D N 3.526 123.924 120.400 -0.004 0.000 2.586 222 D HA 0.197 4.837 4.640 -0.001 0.000 0.234 222 D C -0.182 176.094 176.300 -0.040 0.000 1.132 222 D CA 1.264 55.246 54.000 -0.029 0.000 0.860 222 D CB 0.497 41.286 40.800 -0.018 0.000 1.159 222 D HN 0.067 nan 8.370 nan 0.000 0.490 223 T N 1.062 115.558 114.554 -0.097 0.000 2.991 223 T HA 0.650 4.999 4.350 -0.001 0.000 0.303 223 T C -0.830 173.712 174.700 -0.262 0.000 1.015 223 T CA -0.723 61.313 62.100 -0.107 0.000 1.007 223 T CB 1.672 70.528 68.868 -0.021 0.000 1.034 223 T HN 0.321 nan 8.240 nan 0.000 0.446 224 A N 3.145 125.878 122.820 -0.145 0.000 2.375 224 A HA 0.785 5.105 4.320 -0.001 0.000 0.291 224 A C -0.664 177.004 177.584 0.141 0.000 1.160 224 A CA -0.581 51.387 52.037 -0.116 0.000 0.747 224 A CB 0.685 19.624 19.000 -0.102 0.000 1.170 224 A HN 0.669 nan 8.150 nan 0.000 0.458 225 V N 2.068 122.012 119.914 0.049 0.000 2.715 225 V HA 0.723 4.842 4.120 -0.001 0.000 0.310 225 V C -0.671 175.289 176.094 -0.224 0.000 1.054 225 V CA -0.750 61.476 62.300 -0.123 0.000 0.928 225 V CB 1.743 33.469 31.823 -0.161 0.000 1.007 225 V HN 0.860 nan 8.190 nan 0.000 0.437 226 L N 3.549 124.365 121.223 -0.678 0.000 2.406 226 L HA 0.720 5.060 4.340 -0.001 0.000 0.272 226 L C -1.465 175.107 176.870 -0.497 0.000 0.980 226 L CA 0.052 54.615 54.840 -0.462 0.000 0.831 226 L CB 1.300 42.995 42.059 -0.607 0.000 1.253 226 L HN 0.468 nan 8.230 nan 0.000 0.406 227 F N 4.454 124.417 119.950 0.021 0.000 2.415 227 F HA 0.748 5.275 4.527 -0.001 0.000 0.348 227 F C 0.562 176.365 175.800 0.005 0.000 1.119 227 F CA -0.448 57.552 58.000 -0.001 0.000 1.069 227 F CB 1.989 40.998 39.000 0.016 0.000 1.124 227 F HN 0.609 nan 8.300 nan 0.000 0.472 228 A N 3.400 126.298 122.820 0.129 0.000 2.763 228 A HA 0.450 4.769 4.320 -0.001 0.000 0.325 228 A C -0.687 176.909 177.584 0.020 0.000 1.209 228 A CA -0.916 51.143 52.037 0.037 0.000 0.764 228 A CB -0.292 18.654 19.000 -0.090 0.000 1.120 228 A HN 0.719 nan 8.150 nan 0.000 0.463 229 N N 0.890 119.612 118.700 0.037 0.000 2.530 229 N HA 0.364 5.104 4.740 -0.001 0.000 0.273 229 N C 0.883 176.389 175.510 -0.007 0.000 1.173 229 N CA 0.125 53.181 53.050 0.011 0.000 0.967 229 N CB 1.223 39.715 38.487 0.007 0.000 1.109 229 N HN 0.243 nan 8.380 nan 0.000 0.453 230 G N 0.761 109.553 108.800 -0.014 0.000 3.124 230 G HA2 0.045 4.004 3.960 -0.001 0.000 0.212 230 G HA3 0.045 4.004 3.960 -0.001 0.000 0.212 230 G C 0.621 175.514 174.900 -0.013 0.000 1.181 230 G CA -0.342 44.745 45.100 -0.022 0.000 0.803 230 G HN 0.647 nan 8.290 nan 0.000 0.529 231 L N 0.344 121.564 121.223 -0.005 0.000 3.062 231 L HA 0.282 4.621 4.340 -0.001 0.000 0.264 231 L C 1.574 178.446 176.870 0.005 0.000 1.242 231 L CA 0.394 55.233 54.840 -0.001 0.000 1.072 231 L CB -0.304 41.755 42.059 0.001 0.000 1.420 231 L HN 0.279 nan 8.230 nan 0.000 0.412 232 A N -0.873 121.949 122.820 0.002 0.000 2.709 232 A HA 0.531 4.851 4.320 -0.001 0.000 0.212 232 A C 0.790 178.376 177.584 0.004 0.000 1.280 232 A CA 0.322 52.365 52.037 0.009 0.000 1.034 232 A CB 0.282 19.294 19.000 0.020 0.000 1.255 232 A HN 0.516 nan 8.150 nan 0.000 0.547 233 G N -1.187 107.609 108.800 -0.006 0.000 2.746 233 G HA2 0.442 4.402 3.960 -0.001 0.000 0.685 233 G HA3 0.442 4.402 3.960 -0.001 0.000 0.685 233 G C -0.148 174.741 174.900 -0.018 0.000 1.350 233 G CA 0.277 45.371 45.100 -0.009 0.000 0.837 233 G HN 1.730 nan 8.290 nan 0.000 0.564 234 E N -1.024 119.165 120.200 -0.018 0.000 2.452 234 E HA 0.486 4.836 4.350 -0.001 0.000 0.261 234 E C 0.501 177.093 176.600 -0.014 0.000 0.987 234 E CA 0.616 57.002 56.400 -0.024 0.000 0.926 234 E CB 1.123 30.814 29.700 -0.016 0.000 0.934 234 E HN 1.925 nan 8.360 nan 0.000 0.452 235 V N 2.864 122.764 119.914 -0.024 0.000 2.735 235 V HA 0.278 4.398 4.120 -0.001 0.000 0.310 235 V C -0.203 175.903 176.094 0.021 0.000 1.061 235 V CA -1.013 61.292 62.300 0.009 0.000 0.913 235 V CB 2.157 33.995 31.823 0.025 0.000 1.005 235 V HN 0.944 nan 8.190 nan 0.000 0.428 236 D N 3.011 123.439 120.400 0.047 0.000 2.426 236 D HA 0.152 4.791 4.640 -0.001 0.000 0.261 236 D C 1.159 177.513 176.300 0.090 0.000 1.245 236 D CA 0.782 54.814 54.000 0.054 0.000 0.917 236 D CB 1.547 42.378 40.800 0.051 0.000 1.123 236 D HN 0.690 nan 8.370 nan 0.000 0.508 237 A N 3.848 126.712 122.820 0.074 0.000 1.948 237 A HA -0.112 4.207 4.320 -0.001 0.000 0.220 237 A C 2.116 179.787 177.584 0.145 0.000 1.177 237 A CA 1.864 53.969 52.037 0.114 0.000 0.636 237 A CB -0.870 18.172 19.000 0.070 0.000 0.815 237 A HN 0.662 nan 8.150 nan 0.000 0.449 238 G N -0.975 107.880 108.800 0.092 0.000 2.471 238 G HA2 -0.127 3.832 3.960 -0.001 0.000 0.219 238 G HA3 -0.127 3.832 3.960 -0.001 0.000 0.219 238 G C 1.377 176.318 174.900 0.069 0.000 1.125 238 G CA 0.884 46.026 45.100 0.070 0.000 0.775 238 G HN 0.681 nan 8.290 nan 0.000 0.548 239 E N -0.900 119.355 120.200 0.092 0.000 2.318 239 E HA 0.086 4.436 4.350 -0.001 0.000 0.193 239 E C 1.748 178.418 176.600 0.117 0.000 0.998 239 E CA -0.142 56.307 56.400 0.082 0.000 0.859 239 E CB 0.003 29.751 29.700 0.079 0.000 0.812 239 E HN 0.483 nan 8.360 nan 0.000 0.492 240 F N 1.941 121.906 119.950 0.026 0.000 2.416 240 F HA 0.013 4.540 4.527 -0.001 0.000 0.296 240 F C 2.115 177.937 175.800 0.037 0.000 1.099 240 F CA 0.963 58.983 58.000 0.034 0.000 1.427 240 F CB 0.309 39.329 39.000 0.033 0.000 1.079 240 F HN -0.128 nan 8.300 nan 0.000 0.536 241 E N 0.498 120.741 120.200 0.072 0.000 2.150 241 E HA -0.177 4.173 4.350 -0.001 0.000 0.193 241 E C 2.278 178.839 176.600 -0.064 0.000 0.985 241 E CA 1.239 57.636 56.400 -0.007 0.000 0.814 241 E CB -0.056 29.687 29.700 0.071 0.000 0.752 241 E HN 0.603 nan 8.360 nan 0.000 0.466 242 E N 0.620 120.791 120.200 -0.049 0.000 2.051 242 E HA -0.126 4.224 4.350 -0.001 0.000 0.192 242 E C 1.907 178.467 176.600 -0.066 0.000 0.991 242 E CA 1.402 57.769 56.400 -0.055 0.000 0.799 242 E CB -0.818 28.857 29.700 -0.042 0.000 0.748 242 E HN 0.434 nan 8.360 nan 0.000 0.449 243 A N -0.015 122.728 122.820 -0.128 0.000 1.929 243 A HA 0.178 4.498 4.320 -0.001 0.000 0.216 243 A C 2.412 179.860 177.584 -0.227 0.000 1.176 243 A CA 1.597 53.546 52.037 -0.148 0.000 0.628 243 A CB -0.353 18.562 19.000 -0.142 0.000 0.816 243 A HN 0.545 nan 8.150 nan 0.000 0.444 244 L N -0.716 120.240 121.223 -0.446 0.000 2.083 244 L HA -0.169 4.170 4.340 -0.001 0.000 0.209 244 L C 2.306 179.032 176.870 -0.241 0.000 1.083 244 L CA 2.451 57.015 54.840 -0.461 0.000 0.752 244 L CB -0.838 40.859 42.059 -0.602 0.000 0.899 244 L HN 0.613 nan 8.230 nan 0.000 0.433 245 H N -0.750 118.184 119.070 -0.228 0.000 2.276 245 H HA -0.127 4.429 4.556 -0.000 0.000 0.301 245 H C 1.836 177.084 175.328 -0.132 0.000 1.073 245 H CA 2.072 58.018 56.048 -0.169 0.000 1.311 245 H CB -0.100 29.579 29.762 -0.138 0.000 1.379 245 H HN 0.326 nan 8.280 nan 0.000 0.494 246 T N 0.991 115.609 114.554 0.107 0.000 2.778 246 T HA -0.149 4.201 4.350 -0.001 0.000 0.269 246 T C 2.106 176.814 174.700 0.013 0.000 1.050 246 T CA 1.337 63.475 62.100 0.063 0.000 1.137 246 T CB -0.456 68.429 68.868 0.029 0.000 0.860 246 T HN 0.496 nan 8.240 nan 0.000 0.468 247 A N 1.150 123.984 122.820 0.023 0.000 1.874 247 A HA 0.350 4.670 4.320 -0.001 0.000 0.214 247 A C 2.653 180.353 177.584 0.194 0.000 1.189 247 A CA 1.474 53.589 52.037 0.130 0.000 0.615 247 A CB -1.050 18.091 19.000 0.236 0.000 0.830 247 A HN 0.485 nan 8.150 nan 0.000 0.443 248 A N -0.334 122.540 122.820 0.091 0.000 1.877 248 A HA -0.055 4.265 4.320 -0.001 0.000 0.216 248 A C 2.108 179.493 177.584 -0.332 0.000 1.186 248 A CA 1.747 53.812 52.037 0.047 0.000 0.620 248 A CB -0.663 18.211 19.000 -0.211 0.000 0.822 248 A HN 0.732 nan 8.150 nan 0.000 0.443 249 L N -0.413 120.590 121.223 -0.367 0.000 2.201 249 L HA -0.000 4.339 4.340 -0.001 0.000 0.212 249 L C 2.514 179.210 176.870 -0.290 0.000 1.105 249 L CA 1.879 56.478 54.840 -0.403 0.000 0.775 249 L CB -0.615 41.276 42.059 -0.281 0.000 0.913 249 L HN 0.336 nan 8.230 nan 0.000 0.440 250 A N -0.624 122.107 122.820 -0.148 0.000 1.897 250 A HA -0.097 4.223 4.320 -0.001 0.000 0.215 250 A C 2.216 179.752 177.584 -0.080 0.000 1.181 250 A CA 1.736 53.721 52.037 -0.086 0.000 0.620 250 A CB -0.704 18.286 19.000 -0.016 0.000 0.821 250 A HN 0.468 nan 8.150 nan 0.000 0.443 251 L N -0.719 120.481 121.223 -0.038 0.000 2.072 251 L HA -0.119 4.221 4.340 -0.001 0.000 0.205 251 L C 2.523 179.366 176.870 -0.046 0.000 1.079 251 L CA 0.746 55.607 54.840 0.035 0.000 0.752 251 L CB -0.511 41.699 42.059 0.252 0.000 0.906 251 L HN 0.225 nan 8.230 nan 0.000 0.436 252 V N 0.210 119.948 119.914 -0.292 0.000 2.255 252 V HA -0.336 3.783 4.120 -0.001 0.000 0.247 252 V C 2.523 178.456 176.094 -0.269 0.000 1.051 252 V CA 1.870 63.941 62.300 -0.381 0.000 1.018 252 V CB -0.513 30.904 31.823 -0.678 0.000 0.641 252 V HN 0.432 nan 8.190 nan 0.000 0.445 253 K N -0.412 119.794 120.400 -0.323 0.000 2.103 253 K HA -0.223 4.097 4.320 -0.001 0.000 0.207 253 K C 1.843 178.391 176.600 -0.086 0.000 1.048 253 K CA 1.790 57.945 56.287 -0.220 0.000 0.930 253 K CB -0.374 32.006 32.500 -0.201 0.000 0.716 253 K HN 0.485 nan 8.250 nan 0.000 0.444 254 D N 1.020 121.382 120.400 -0.063 0.000 2.097 254 D HA -0.105 4.535 4.640 -0.001 0.000 0.195 254 D C 1.873 178.177 176.300 0.007 0.000 0.989 254 D CA 0.883 54.875 54.000 -0.014 0.000 0.827 254 D CB -0.174 40.627 40.800 0.001 0.000 0.966 254 D HN 0.125 nan 8.370 nan 0.000 0.456 255 I N 0.826 121.404 120.570 0.014 0.000 2.127 255 I HA -0.284 3.885 4.170 -0.001 0.000 0.241 255 I C 2.282 178.424 176.117 0.041 0.000 1.075 255 I CA 1.264 62.590 61.300 0.044 0.000 1.334 255 I CB -0.230 37.818 38.000 0.080 0.000 1.040 255 I HN -0.037 nan 8.210 nan 0.000 0.405 256 A N -0.799 122.037 122.820 0.026 0.000 2.066 256 A HA -0.121 4.198 4.320 -0.001 0.000 0.218 256 A C 2.362 179.977 177.584 0.052 0.000 1.157 256 A CA 1.523 53.591 52.037 0.052 0.000 0.670 256 A CB -0.409 18.636 19.000 0.076 0.000 0.804 256 A HN 0.348 nan 8.150 nan 0.000 0.453 257 S N -0.956 114.766 115.700 0.035 0.000 2.527 257 S HA -0.035 4.435 4.470 -0.001 0.000 0.222 257 S C 1.052 175.676 174.600 0.040 0.000 0.985 257 S CA 0.981 59.203 58.200 0.037 0.000 0.921 257 S CB -0.098 63.117 63.200 0.025 0.000 0.772 257 S HN 0.627 nan 8.310 nan 0.000 0.529 258 D N 0.721 121.146 120.400 0.042 0.000 2.501 258 D HA 0.238 4.878 4.640 -0.001 0.000 0.224 258 D C 0.760 177.095 176.300 0.058 0.000 1.202 258 D CA -0.150 53.877 54.000 0.044 0.000 0.829 258 D CB 0.048 40.869 40.800 0.036 0.000 1.023 258 D HN 0.257 nan 8.370 nan 0.000 0.499 259 G N 0.796 109.637 108.800 0.068 0.000 2.568 259 G HA2 -0.075 3.885 3.960 -0.001 0.000 0.231 259 G HA3 -0.075 3.885 3.960 -0.001 0.000 0.231 259 G C 0.104 175.074 174.900 0.116 0.000 1.261 259 G CA -0.265 44.892 45.100 0.094 0.000 0.855 259 G HN 0.269 nan 8.290 nan 0.000 0.576 260 E N 0.693 120.991 120.200 0.164 0.000 2.493 260 E HA 0.233 4.583 4.350 -0.001 0.000 0.255 260 E C 1.368 178.073 176.600 0.175 0.000 0.999 260 E CA 0.803 57.283 56.400 0.134 0.000 0.934 260 E CB 0.238 29.969 29.700 0.051 0.000 0.940 260 E HN 0.967 nan 8.360 nan 0.000 0.473 261 G N 2.695 111.548 108.800 0.089 0.000 2.233 261 G HA2 -0.353 3.606 3.960 -0.001 0.000 0.270 261 G HA3 -0.353 3.606 3.960 -0.001 0.000 0.270 261 G C 0.533 175.484 174.900 0.085 0.000 1.011 261 G CA 0.392 45.539 45.100 0.079 0.000 0.762 261 G HN 0.751 nan 8.290 nan 0.000 0.511 262 A N -1.205 121.668 122.820 0.088 0.000 2.256 262 A HA 0.905 5.224 4.320 -0.001 0.000 0.276 262 A C 1.422 179.051 177.584 0.074 0.000 1.259 262 A CA 0.981 53.059 52.037 0.069 0.000 0.813 262 A CB 0.560 19.599 19.000 0.065 0.000 1.200 262 A HN 1.950 nan 8.150 nan 0.000 0.506 263 A N -1.586 121.284 122.820 0.083 0.000 2.691 263 A HA 0.377 4.696 4.320 -0.001 0.000 0.185 263 A C 0.063 177.683 177.584 0.061 0.000 1.435 263 A CA 0.505 52.591 52.037 0.081 0.000 1.075 263 A CB 0.115 19.185 19.000 0.116 0.000 1.297 263 A HN 0.864 nan 8.150 nan 0.000 0.502 264 K N -0.053 120.384 120.400 0.061 0.000 2.557 264 K HA 0.677 4.996 4.320 -0.001 0.000 0.261 264 K C -1.212 175.417 176.600 0.048 0.000 0.932 264 K CA -0.684 55.627 56.287 0.041 0.000 0.829 264 K CB 1.793 34.304 32.500 0.018 0.000 1.358 264 K HN 0.253 nan 8.250 nan 0.000 0.430 265 L N 3.010 124.262 121.223 0.050 0.000 2.375 265 L HA 0.567 4.906 4.340 -0.001 0.000 0.271 265 L C -1.064 175.851 176.870 0.076 0.000 1.107 265 L CA -0.657 54.228 54.840 0.075 0.000 0.806 265 L CB 0.672 42.786 42.059 0.091 0.000 1.146 265 L HN 0.641 nan 8.230 nan 0.000 0.447 266 I N 3.853 124.478 120.570 0.091 0.000 2.498 266 I HA 0.393 4.562 4.170 -0.001 0.000 0.290 266 I C -0.806 175.340 176.117 0.049 0.000 1.032 266 I CA -0.497 60.846 61.300 0.071 0.000 1.073 266 I CB 1.941 39.975 38.000 0.056 0.000 1.251 266 I HN 0.646 nan 8.210 nan 0.000 0.426 267 E N 6.330 126.530 120.200 0.000 0.000 2.216 267 E HA 0.460 4.810 4.350 -0.001 0.000 0.260 267 E C -1.735 174.766 176.600 -0.164 0.000 0.880 267 E CA -0.624 55.666 56.400 -0.183 0.000 0.765 267 E CB 1.925 31.562 29.700 -0.105 0.000 1.174 267 E HN 0.411 nan 8.360 nan 0.000 0.417 268 V N 5.443 125.225 119.914 -0.221 0.000 2.304 268 V HA 0.171 4.290 4.120 -0.001 0.000 0.269 268 V C -0.158 175.854 176.094 -0.136 0.000 1.036 268 V CA -0.568 61.653 62.300 -0.132 0.000 0.840 268 V CB 0.791 32.563 31.823 -0.085 0.000 1.036 268 V HN 0.714 nan 8.190 nan 0.000 0.466 269 Q N 3.740 123.475 119.800 -0.109 0.000 2.389 269 Q HA 0.413 4.753 4.340 -0.001 0.000 0.244 269 Q C -0.667 175.301 176.000 -0.054 0.000 1.056 269 Q CA -0.278 55.473 55.803 -0.086 0.000 0.908 269 Q CB 1.623 30.316 28.738 -0.076 0.000 1.273 269 Q HN 0.596 nan 8.270 nan 0.000 0.471 270 V N 3.050 122.952 119.914 -0.021 0.000 2.439 270 V HA 0.454 4.574 4.120 -0.001 0.000 0.282 270 V C 0.403 176.503 176.094 0.009 0.000 1.039 270 V CA -0.315 61.984 62.300 -0.003 0.000 0.913 270 V CB 1.387 33.223 31.823 0.022 0.000 0.983 270 V HN 0.880 nan 8.190 nan 0.000 0.460 271 T N 0.155 114.706 114.554 -0.004 0.000 2.838 271 T HA 0.685 5.035 4.350 -0.001 0.000 0.292 271 T C 0.697 175.396 174.700 -0.002 0.000 1.113 271 T CA -0.102 61.997 62.100 -0.001 0.000 1.008 271 T CB 1.692 70.552 68.868 -0.014 0.000 1.259 271 T HN 1.706 nan 8.240 nan 0.000 0.520 272 G N -0.049 108.750 108.800 -0.001 0.000 2.179 272 G HA2 0.106 4.066 3.960 -0.001 0.000 0.257 272 G HA3 0.106 4.066 3.960 -0.001 0.000 0.257 272 G C 0.474 175.374 174.900 -0.000 0.000 1.010 272 G CA 0.327 45.426 45.100 -0.003 0.000 0.736 272 G HN 1.435 nan 8.290 nan 0.000 0.513 273 A N -0.279 122.544 122.820 0.005 0.000 2.262 273 A HA 0.734 5.054 4.320 -0.001 0.000 0.273 273 A C 1.640 179.225 177.584 0.002 0.000 1.202 273 A CA 0.892 52.930 52.037 0.003 0.000 0.811 273 A CB 0.169 19.173 19.000 0.007 0.000 1.159 273 A HN 1.169 nan 8.150 nan 0.000 0.505 274 R N -0.864 119.635 120.500 -0.002 0.000 2.161 274 R HA 0.059 4.399 4.340 -0.001 0.000 0.213 274 R C -0.518 175.783 176.300 0.001 0.000 1.055 274 R CA 1.438 57.537 56.100 -0.002 0.000 0.996 274 R CB -0.118 30.179 30.300 -0.005 0.000 0.901 274 R HN 0.796 nan 8.270 nan 0.000 0.456 275 D N -1.827 118.574 120.400 0.002 0.000 2.692 275 D HA 0.077 4.717 4.640 -0.001 0.000 0.290 275 D C -0.598 175.710 176.300 0.014 0.000 1.281 275 D CA -0.761 53.244 54.000 0.008 0.000 0.804 275 D CB 0.234 41.035 40.800 0.001 0.000 1.331 275 D HN -0.208 nan 8.370 nan 0.000 0.432 276 D N -0.117 120.302 120.400 0.033 0.000 2.144 276 D HA 0.000 4.640 4.640 -0.001 0.000 0.200 276 D C 1.948 178.225 176.300 -0.039 0.000 0.978 276 D CA 1.979 56.021 54.000 0.071 0.000 0.833 276 D CB -0.429 40.461 40.800 0.149 0.000 0.961 276 D HN 0.521 nan 8.370 nan 0.000 0.470 277 A N 0.994 123.773 122.820 -0.068 0.000 1.865 277 A HA -0.278 4.042 4.320 -0.001 0.000 0.217 277 A C 2.155 179.656 177.584 -0.138 0.000 1.191 277 A CA 1.955 53.911 52.037 -0.134 0.000 0.623 277 A CB -0.812 18.138 19.000 -0.083 0.000 0.826 277 A HN 0.241 nan 8.150 nan 0.000 0.444 278 Q N -0.715 119.038 119.800 -0.078 0.000 2.050 278 Q HA -0.161 4.178 4.340 -0.001 0.000 0.202 278 Q C 2.242 178.204 176.000 -0.064 0.000 0.980 278 Q CA 1.694 57.460 55.803 -0.063 0.000 0.840 278 Q CB -0.362 28.355 28.738 -0.035 0.000 0.898 278 Q HN 0.611 nan 8.270 nan 0.000 0.424 279 A N 1.139 123.938 122.820 -0.037 0.000 1.978 279 A HA -0.240 4.080 4.320 -0.001 0.000 0.220 279 A C 2.000 179.571 177.584 -0.021 0.000 1.170 279 A CA 1.815 53.855 52.037 0.005 0.000 0.636 279 A CB -0.511 18.535 19.000 0.077 0.000 0.810 279 A HN 0.403 nan 8.150 nan 0.000 0.448 280 K N -0.641 119.651 120.400 -0.179 0.000 2.044 280 K HA -0.089 4.231 4.320 -0.001 0.000 0.204 280 K C 2.309 178.786 176.600 -0.205 0.000 1.049 280 K CA 0.946 57.012 56.287 -0.367 0.000 0.945 280 K CB -0.248 31.649 32.500 -1.004 0.000 0.724 280 K HN 0.376 nan 8.250 nan 0.000 0.440 281 R N 0.502 120.895 120.500 -0.178 0.000 2.140 281 R HA -0.175 4.165 4.340 -0.001 0.000 0.250 281 R C 2.014 178.270 176.300 -0.072 0.000 1.150 281 R CA 2.059 58.092 56.100 -0.110 0.000 0.966 281 R CB -0.288 29.959 30.300 -0.089 0.000 0.869 281 R HN 0.124 nan 8.270 nan 0.000 0.445 282 V N -0.498 119.380 119.914 -0.059 0.000 2.379 282 V HA -0.101 4.018 4.120 -0.001 0.000 0.245 282 V C 2.369 178.443 176.094 -0.033 0.000 1.044 282 V CA 1.927 64.204 62.300 -0.039 0.000 1.036 282 V CB -0.791 31.013 31.823 -0.031 0.000 0.664 282 V HN 0.630 nan 8.190 nan 0.000 0.453 283 G N -0.251 108.534 108.800 -0.026 0.000 2.408 283 G HA2 -0.191 3.769 3.960 -0.001 0.000 0.217 283 G HA3 -0.191 3.769 3.960 -0.001 0.000 0.217 283 G C 1.684 176.572 174.900 -0.019 0.000 1.150 283 G CA 0.478 45.568 45.100 -0.015 0.000 0.776 283 G HN 0.315 nan 8.290 nan 0.000 0.542 284 K N 0.475 120.859 120.400 -0.028 0.000 2.025 284 K HA -0.036 4.284 4.320 -0.001 0.000 0.207 284 K C 2.764 179.351 176.600 -0.022 0.000 1.049 284 K CA 1.466 57.739 56.287 -0.023 0.000 0.933 284 K CB -1.034 31.442 32.500 -0.039 0.000 0.714 284 K HN 0.294 nan 8.250 nan 0.000 0.438 285 T N 1.456 115.993 114.554 -0.028 0.000 2.708 285 T HA -0.091 4.259 4.350 -0.001 0.000 0.266 285 T C 2.145 176.833 174.700 -0.020 0.000 1.037 285 T CA 1.343 63.428 62.100 -0.024 0.000 1.146 285 T CB -0.355 68.496 68.868 -0.027 0.000 0.865 285 T HN -0.110 nan 8.240 nan 0.000 0.435 286 V N 0.995 120.897 119.914 -0.020 0.000 2.255 286 V HA -0.129 3.990 4.120 -0.001 0.000 0.247 286 V C 2.579 178.669 176.094 -0.007 0.000 1.051 286 V CA 1.439 63.731 62.300 -0.015 0.000 1.018 286 V CB -0.748 31.062 31.823 -0.022 0.000 0.641 286 V HN 0.307 nan 8.190 nan 0.000 0.445 287 V N 0.545 120.453 119.914 -0.010 0.000 2.970 287 V HA -0.074 4.046 4.120 -0.001 0.000 0.260 287 V C 1.705 177.794 176.094 -0.008 0.000 1.100 287 V CA 1.537 63.834 62.300 -0.004 0.000 1.122 287 V CB -0.567 31.254 31.823 -0.004 0.000 0.721 287 V HN 0.612 nan 8.190 nan 0.000 0.483 288 N N -0.274 118.417 118.700 -0.014 0.000 2.236 288 N HA 0.079 4.818 4.740 -0.001 0.000 0.196 288 N C 0.709 176.203 175.510 -0.028 0.000 1.114 288 N CA 0.309 53.345 53.050 -0.024 0.000 0.859 288 N CB 0.498 38.973 38.487 -0.020 0.000 0.982 288 N HN 0.360 nan 8.380 nan 0.000 0.493 289 S N 2.260 117.948 115.700 -0.020 0.000 2.443 289 S HA 0.180 4.650 4.470 -0.001 0.000 0.284 289 S C -1.454 173.132 174.600 -0.024 0.000 1.206 289 S CA -1.261 56.928 58.200 -0.019 0.000 1.074 289 S CB 1.017 64.212 63.200 -0.010 0.000 0.963 289 S HN -0.044 nan 8.310 nan 0.000 0.501 290 P HA -0.130 nan 4.420 nan 0.000 0.216 290 P C 1.292 178.576 177.300 -0.026 0.000 1.150 290 P CA 1.174 64.248 63.100 -0.043 0.000 0.843 290 P CB 0.057 31.732 31.700 -0.042 0.000 0.787 291 L N -1.606 119.606 121.223 -0.018 0.000 2.093 291 L HA -0.123 4.217 4.340 -0.001 0.000 0.208 291 L C 2.385 179.257 176.870 0.003 0.000 1.085 291 L CA 1.164 55.998 54.840 -0.011 0.000 0.755 291 L CB -1.023 41.026 42.059 -0.016 0.000 0.904 291 L HN -0.135 nan 8.230 nan 0.000 0.435 292 V N -0.037 119.883 119.914 0.010 0.000 2.358 292 V HA -0.264 3.856 4.120 -0.001 0.000 0.246 292 V C 2.429 178.547 176.094 0.039 0.000 1.047 292 V CA 1.701 64.023 62.300 0.037 0.000 1.035 292 V CB -0.497 31.351 31.823 0.041 0.000 0.658 292 V HN 0.410 nan 8.190 nan 0.000 0.452 293 K N 0.457 120.865 120.400 0.014 0.000 2.097 293 K HA -0.154 4.166 4.320 -0.001 0.000 0.206 293 K C 2.181 178.799 176.600 0.030 0.000 1.049 293 K CA 1.928 58.219 56.287 0.007 0.000 0.933 293 K CB -0.431 32.044 32.500 -0.041 0.000 0.717 293 K HN 0.721 nan 8.250 nan 0.000 0.442 294 T N -1.076 113.493 114.554 0.025 0.000 2.942 294 T HA 0.079 4.429 4.350 -0.001 0.000 0.265 294 T C 2.150 176.894 174.700 0.074 0.000 1.062 294 T CA 0.680 62.816 62.100 0.061 0.000 1.139 294 T CB -0.148 68.737 68.868 0.028 0.000 0.883 294 T HN 0.137 nan 8.240 nan 0.000 0.468 295 A N 1.551 124.392 122.820 0.035 0.000 1.877 295 A HA 0.027 4.346 4.320 -0.001 0.000 0.216 295 A C 2.609 180.191 177.584 -0.003 0.000 1.186 295 A CA 1.680 53.722 52.037 0.007 0.000 0.620 295 A CB -1.226 17.779 19.000 0.008 0.000 0.822 295 A HN 0.376 nan 8.150 nan 0.000 0.443 296 V N -0.261 119.670 119.914 0.028 0.000 2.343 296 V HA -0.287 3.832 4.120 -0.001 0.000 0.247 296 V C 2.497 178.600 176.094 0.015 0.000 1.051 296 V CA 2.519 64.827 62.300 0.014 0.000 1.036 296 V CB -1.083 30.773 31.823 0.054 0.000 0.654 296 V HN 0.871 nan 8.190 nan 0.000 0.451 297 H N 1.040 120.094 119.070 -0.028 0.000 2.422 297 H HA -0.094 4.462 4.556 -0.000 0.000 0.298 297 H C 1.992 177.301 175.328 -0.031 0.000 1.098 297 H CA 1.716 57.749 56.048 -0.025 0.000 1.315 297 H CB -0.395 29.356 29.762 -0.019 0.000 1.382 297 H HN 0.390 nan 8.280 nan 0.000 0.523 298 G N -1.775 106.941 108.800 -0.141 0.000 3.088 298 G HA2 0.018 3.977 3.960 -0.001 0.000 0.212 298 G HA3 0.018 3.977 3.960 -0.001 0.000 0.212 298 G C 0.425 175.227 174.900 -0.163 0.000 1.173 298 G CA 0.318 45.306 45.100 -0.186 0.000 0.779 298 G HN 0.588 nan 8.290 nan 0.000 0.540 299 C N 0.352 119.558 119.300 -0.158 0.000 4.432 299 C HA -0.135 4.325 4.460 -0.001 0.000 0.294 299 C C 0.225 175.124 174.990 -0.153 0.000 1.398 299 C CA 0.252 59.182 59.018 -0.147 0.000 1.988 299 C CB -2.360 25.300 27.740 -0.134 0.000 1.251 299 C HN 0.661 nan 8.230 nan 0.000 0.791 300 D N 0.431 120.737 120.400 -0.157 0.000 2.344 300 D HA 0.456 5.096 4.640 -0.001 0.000 0.239 300 D C -2.177 173.953 176.300 -0.283 0.000 1.064 300 D CA -1.953 51.945 54.000 -0.170 0.000 0.829 300 D CB 1.289 42.022 40.800 -0.111 0.000 1.129 300 D HN 0.104 nan 8.370 nan 0.000 0.506 301 P HA 0.141 nan 4.420 nan 0.000 0.226 301 P C -0.460 176.710 177.300 -0.216 0.000 1.783 301 P CA -0.333 62.285 63.100 -0.804 0.000 0.980 301 P CB -0.348 31.021 31.700 -0.552 0.000 1.967 302 N N 1.845 120.505 118.700 -0.066 0.000 3.124 302 N HA -0.016 4.723 4.740 -0.001 0.000 0.284 302 N C 1.125 176.720 175.510 0.141 0.000 1.209 302 N CA -0.444 52.599 53.050 -0.011 0.000 1.149 302 N CB -0.001 38.456 38.487 -0.049 0.000 1.434 302 N HN 0.396 nan 8.380 nan 0.000 0.529 303 W N 1.527 123.010 121.300 0.304 0.000 2.421 303 W HA 0.011 4.671 4.660 -0.000 0.000 0.270 303 W C 1.066 177.616 176.519 0.053 0.000 1.233 303 W CA 0.570 58.055 57.345 0.234 0.000 1.226 303 W CB -1.015 28.587 29.460 0.236 0.000 1.121 303 W HN 0.267 nan 8.180 nan 0.000 0.579 304 G N 1.533 109.989 108.800 -0.573 0.000 2.448 304 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.219 304 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.219 304 G C 1.856 176.649 174.900 -0.178 0.000 1.127 304 G CA 0.665 45.443 45.100 -0.537 0.000 0.766 304 G HN 0.286 nan 8.290 nan 0.000 0.552 305 R N -0.531 119.911 120.500 -0.098 0.000 2.140 305 R HA 0.138 4.478 4.340 -0.001 0.000 0.213 305 R C 2.552 178.859 176.300 0.013 0.000 1.059 305 R CA 0.413 56.492 56.100 -0.035 0.000 1.000 305 R CB -0.179 30.111 30.300 -0.018 0.000 0.910 305 R HN 0.272 nan 8.270 nan 0.000 0.455 306 V N 1.330 121.286 119.914 0.069 0.000 2.295 306 V HA -0.241 3.878 4.120 -0.001 0.000 0.246 306 V C 2.475 178.576 176.094 0.011 0.000 1.049 306 V CA 2.046 64.379 62.300 0.055 0.000 1.024 306 V CB -0.698 31.165 31.823 0.066 0.000 0.648 306 V HN 0.362 nan 8.190 nan 0.000 0.447 307 A N 0.166 123.002 122.820 0.026 0.000 1.859 307 A HA -0.312 4.008 4.320 -0.001 0.000 0.217 307 A C 2.297 179.858 177.584 -0.038 0.000 1.198 307 A CA 2.545 54.559 52.037 -0.039 0.000 0.629 307 A CB -0.734 18.252 19.000 -0.024 0.000 0.830 307 A HN 0.441 nan 8.150 nan 0.000 0.446 308 M N 0.159 119.740 119.600 -0.032 0.000 2.151 308 M HA -0.291 4.188 4.480 -0.001 0.000 0.256 308 M C 2.261 178.546 176.300 -0.025 0.000 1.072 308 M CA 2.765 58.047 55.300 -0.031 0.000 1.090 308 M CB -1.135 31.444 32.600 -0.035 0.000 1.294 308 M HN 0.449 nan 8.290 nan 0.000 0.415 309 A N 0.612 123.419 122.820 -0.021 0.000 1.892 309 A HA -0.213 4.107 4.320 -0.001 0.000 0.218 309 A C 2.170 179.740 177.584 -0.024 0.000 1.188 309 A CA 2.187 54.213 52.037 -0.019 0.000 0.631 309 A CB -1.141 17.851 19.000 -0.013 0.000 0.822 309 A HN 0.690 nan 8.150 nan 0.000 0.447 310 I N -0.279 120.274 120.570 -0.029 0.000 2.194 310 I HA -0.276 3.894 4.170 -0.001 0.000 0.246 310 I C 2.652 178.752 176.117 -0.028 0.000 1.093 310 I CA 1.257 62.538 61.300 -0.032 0.000 1.355 310 I CB -0.721 37.252 38.000 -0.044 0.000 1.046 310 I HN 0.429 nan 8.210 nan 0.000 0.413 311 G N 0.780 109.564 108.800 -0.027 0.000 2.432 311 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.219 311 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.219 311 G C 1.639 176.529 174.900 -0.017 0.000 1.135 311 G CA 0.370 45.457 45.100 -0.020 0.000 0.767 311 G HN 0.359 nan 8.290 nan 0.000 0.550 312 K N -0.485 119.904 120.400 -0.019 0.000 2.442 312 K HA -0.042 4.277 4.320 -0.001 0.000 0.199 312 K C 0.593 177.182 176.600 -0.018 0.000 1.044 312 K CA 0.204 56.481 56.287 -0.017 0.000 0.941 312 K CB -0.219 32.270 32.500 -0.018 0.000 0.759 312 K HN 0.224 nan 8.250 nan 0.000 0.472 313 C N 2.637 121.926 119.300 -0.019 0.000 3.025 313 C HA 0.078 4.537 4.460 -0.001 0.000 0.547 313 C C 1.821 176.801 174.990 -0.017 0.000 1.058 313 C CA -0.409 58.597 59.018 -0.020 0.000 1.164 313 C CB -1.836 25.890 27.740 -0.024 0.000 1.405 313 C HN 0.405 nan 8.230 nan 0.000 0.610 314 S N -0.774 114.918 115.700 -0.014 0.000 2.522 314 S HA -0.064 4.406 4.470 -0.001 0.000 0.227 314 S C 0.909 175.503 174.600 -0.010 0.000 0.986 314 S CA 0.859 59.053 58.200 -0.011 0.000 0.929 314 S CB -0.124 63.070 63.200 -0.009 0.000 0.769 314 S HN 0.645 nan 8.310 nan 0.000 0.529 315 D N 1.809 122.201 120.400 -0.012 0.000 2.339 315 D HA 0.096 4.736 4.640 -0.001 0.000 0.217 315 D C -0.366 175.927 176.300 -0.012 0.000 1.050 315 D CA 0.308 54.301 54.000 -0.012 0.000 0.856 315 D CB -0.050 40.742 40.800 -0.013 0.000 0.922 315 D HN 0.435 nan 8.370 nan 0.000 0.518 316 D N 0.908 121.301 120.400 -0.013 0.000 2.639 316 D HA 0.005 4.645 4.640 -0.001 0.000 0.233 316 D C 1.215 177.510 176.300 -0.009 0.000 1.161 316 D CA 0.132 54.124 54.000 -0.013 0.000 1.003 316 D CB 0.574 41.364 40.800 -0.017 0.000 1.034 316 D HN 0.081 nan 8.370 nan 0.000 0.514 317 T N -2.037 112.513 114.554 -0.007 0.000 3.215 317 T HA -0.114 4.236 4.350 -0.001 0.000 0.254 317 T C 0.908 175.608 174.700 -0.002 0.000 1.149 317 T CA 0.079 62.177 62.100 -0.003 0.000 1.042 317 T CB 0.071 68.937 68.868 -0.003 0.000 0.966 317 T HN 0.108 nan 8.240 nan 0.000 0.534 318 D N 0.613 121.012 120.400 -0.003 0.000 2.360 318 D HA 0.077 4.717 4.640 -0.001 0.000 0.210 318 D C 0.625 176.925 176.300 0.000 0.000 1.047 318 D CA -0.478 53.522 54.000 -0.001 0.000 0.854 318 D CB -0.449 40.349 40.800 -0.003 0.000 0.936 318 D HN 0.480 nan 8.370 nan 0.000 0.514 319 I N 1.915 122.484 120.570 -0.001 0.000 2.483 319 I HA 0.007 4.177 4.170 -0.001 0.000 0.291 319 I C 0.103 176.225 176.117 0.009 0.000 1.112 319 I CA 0.140 61.441 61.300 0.002 0.000 1.350 319 I CB 0.168 38.166 38.000 -0.004 0.000 1.419 319 I HN -0.155 nan 8.210 nan 0.000 0.523 320 D N 6.821 127.231 120.400 0.016 0.000 2.373 320 D HA 0.080 4.720 4.640 -0.001 0.000 0.227 320 D C 1.066 177.394 176.300 0.046 0.000 1.091 320 D CA -0.478 53.537 54.000 0.025 0.000 0.840 320 D CB 1.316 42.128 40.800 0.021 0.000 1.060 320 D HN 0.584 nan 8.370 nan 0.000 0.502 321 Q N 2.114 121.948 119.800 0.056 0.000 2.439 321 Q HA -0.121 4.218 4.340 -0.001 0.000 0.211 321 Q C 0.582 176.687 176.000 0.175 0.000 0.978 321 Q CA 1.282 57.143 55.803 0.097 0.000 0.897 321 Q CB 0.117 28.903 28.738 0.081 0.000 0.956 321 Q HN 0.502 nan 8.270 nan 0.000 0.483 322 E N 0.419 120.682 120.200 0.104 0.000 2.400 322 E HA 0.043 4.393 4.350 -0.001 0.000 0.195 322 E C 1.364 177.986 176.600 0.037 0.000 1.012 322 E CA 0.126 56.568 56.400 0.071 0.000 0.875 322 E CB 0.393 30.113 29.700 0.033 0.000 0.859 322 E HN 0.393 nan 8.360 nan 0.000 0.498 323 R N 0.040 120.569 120.500 0.049 0.000 2.335 323 R HA 0.163 4.503 4.340 -0.001 0.000 0.210 323 R C 0.195 176.521 176.300 0.043 0.000 0.892 323 R CA -0.120 55.994 56.100 0.023 0.000 1.048 323 R CB 0.929 31.236 30.300 0.012 0.000 1.067 323 R HN -0.101 nan 8.270 nan 0.000 0.524 324 V N 2.614 122.589 119.914 0.102 0.000 2.572 324 V HA 0.056 4.175 4.120 -0.001 0.000 0.291 324 V C 0.622 176.827 176.094 0.186 0.000 1.039 324 V CA 0.207 62.577 62.300 0.117 0.000 1.055 324 V CB 1.157 33.038 31.823 0.096 0.000 0.969 324 V HN 0.312 nan 8.190 nan 0.000 0.482 325 T N 3.696 118.305 114.554 0.091 0.000 2.863 325 T HA 0.808 5.158 4.350 -0.001 0.000 0.285 325 T C -0.882 173.837 174.700 0.033 0.000 1.009 325 T CA -0.643 61.501 62.100 0.073 0.000 0.989 325 T CB 1.485 70.336 68.868 -0.029 0.000 1.004 325 T HN 0.334 nan 8.240 nan 0.000 0.455 326 I N 2.668 123.250 120.570 0.020 0.000 2.545 326 I HA 0.629 4.799 4.170 -0.001 0.000 0.292 326 I C -0.127 175.902 176.117 -0.148 0.000 1.040 326 I CA -1.143 60.105 61.300 -0.088 0.000 1.068 326 I CB 2.249 40.195 38.000 -0.090 0.000 1.251 326 I HN 0.829 nan 8.210 nan 0.000 0.424 327 R N 4.322 124.688 120.500 -0.224 0.000 2.725 327 R HA 0.657 4.997 4.340 -0.001 0.000 0.277 327 R C -2.119 173.990 176.300 -0.317 0.000 0.987 327 R CA -0.681 55.308 56.100 -0.185 0.000 0.901 327 R CB 1.694 31.934 30.300 -0.100 0.000 1.207 327 R HN 0.267 nan 8.270 nan 0.000 0.463 328 F N 1.899 121.879 119.950 0.050 0.000 2.402 328 F HA 0.561 5.088 4.527 -0.001 0.000 0.355 328 F C 1.181 176.931 175.800 -0.084 0.000 1.123 328 F CA 0.807 58.868 58.000 0.102 0.000 1.021 328 F CB 1.771 40.889 39.000 0.198 0.000 1.160 328 F HN 1.071 nan 8.300 nan 0.000 0.451 329 G N 3.230 111.920 108.800 -0.183 0.000 2.523 329 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.271 329 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.271 329 G C 0.874 175.650 174.900 -0.206 0.000 1.146 329 G CA 0.184 44.944 45.100 -0.567 0.000 0.961 329 G HN 0.458 nan 8.290 nan 0.000 0.549 330 E N 0.087 120.193 120.200 -0.157 0.000 2.400 330 E HA 0.184 4.534 4.350 -0.001 0.000 0.195 330 E C 1.254 177.821 176.600 -0.054 0.000 1.012 330 E CA 0.674 57.023 56.400 -0.085 0.000 0.875 330 E CB 0.325 29.985 29.700 -0.066 0.000 0.859 330 E HN 0.448 nan 8.360 nan 0.000 0.498 331 V N 2.932 122.825 119.914 -0.035 0.000 2.470 331 V HA 0.036 4.156 4.120 -0.001 0.000 0.276 331 V C 0.448 176.551 176.094 0.016 0.000 1.040 331 V CA -0.264 62.038 62.300 0.004 0.000 1.008 331 V CB 0.600 32.448 31.823 0.042 0.000 0.990 331 V HN 0.092 nan 8.190 nan 0.000 0.477 332 E N 4.023 124.213 120.200 -0.017 0.000 2.229 332 E HA 0.317 4.667 4.350 -0.001 0.000 0.283 332 E C 0.505 177.077 176.600 -0.046 0.000 1.030 332 E CA -0.480 55.892 56.400 -0.047 0.000 0.836 332 E CB 1.566 31.220 29.700 -0.076 0.000 1.068 332 E HN 0.611 nan 8.360 nan 0.000 0.401 333 V N 2.494 122.373 119.914 -0.059 0.000 3.645 333 V HA 0.312 4.432 4.120 -0.001 0.000 0.275 333 V C -0.274 175.527 176.094 -0.488 0.000 1.356 333 V CA -0.202 62.034 62.300 -0.107 0.000 1.051 333 V CB -0.494 31.439 31.823 0.183 0.000 0.828 333 V HN 0.638 nan 8.190 nan 0.000 0.441 334 Y N 1.791 121.736 120.300 -0.591 0.000 2.396 334 Y HA 0.795 5.345 4.550 -0.000 0.000 0.332 334 Y C -3.172 172.494 175.900 -0.390 0.000 1.034 334 Y CA -2.586 55.063 58.100 -0.751 0.000 1.057 334 Y CB 2.678 40.550 38.460 -0.978 0.000 1.220 334 Y HN -0.001 nan 8.280 nan 0.000 0.440 335 P HA 0.272 nan 4.420 nan 0.000 0.274 335 P C -2.744 174.213 177.300 -0.572 0.000 1.237 335 P CA -1.366 61.071 63.100 -1.105 0.000 0.793 335 P CB 0.275 31.502 31.700 -0.789 0.000 0.977 336 P HA 0.260 nan 4.420 nan 0.000 0.275 336 P C 0.137 177.363 177.300 -0.123 0.000 1.227 336 P CA 0.276 63.258 63.100 -0.197 0.000 0.781 336 P CB 0.216 31.908 31.700 -0.013 0.000 0.906 337 D N 0.576 120.980 120.400 0.007 0.000 3.168 337 D HA 0.174 4.814 4.640 -0.001 0.000 0.219 337 D C 1.634 177.944 176.300 0.016 0.000 1.310 337 D CA 0.663 54.669 54.000 0.011 0.000 1.348 337 D CB -1.121 39.683 40.800 0.008 0.000 0.925 337 D HN 0.297 nan 8.370 nan 0.000 0.185 338 D N -0.300 120.108 120.400 0.014 0.000 2.218 338 D HA 0.229 4.869 4.640 -0.001 0.000 0.204 338 D C 2.207 178.517 176.300 0.016 0.000 0.976 338 D CA 2.541 56.551 54.000 0.016 0.000 0.853 338 D CB -0.631 40.176 40.800 0.012 0.000 0.939 338 D HN 0.677 nan 8.370 nan 0.000 0.481 339 A N -0.095 122.733 122.820 0.013 0.000 1.930 339 A HA 0.196 4.515 4.320 -0.001 0.000 0.217 339 A C 2.348 179.942 177.584 0.017 0.000 1.175 339 A CA 1.163 53.208 52.037 0.013 0.000 0.627 339 A CB -0.325 18.681 19.000 0.009 0.000 0.815 339 A HN 0.484 nan 8.150 nan 0.000 0.443 340 L N -0.926 120.308 121.223 0.018 0.000 2.156 340 L HA -0.127 4.212 4.340 -0.001 0.000 0.208 340 L C 3.278 180.170 176.870 0.037 0.000 1.095 340 L CA 1.057 55.911 54.840 0.024 0.000 0.770 340 L CB -0.551 41.520 42.059 0.020 0.000 0.914 340 L HN 0.493 nan 8.230 nan 0.000 0.439 341 R N 0.434 120.955 120.500 0.036 0.000 2.096 341 R HA -0.017 4.322 4.340 -0.001 0.000 0.235 341 R C 2.278 178.598 176.300 0.032 0.000 1.127 341 R CA 1.551 57.676 56.100 0.041 0.000 0.968 341 R CB -1.582 28.740 30.300 0.036 0.000 0.861 341 R HN 0.466 nan 8.270 nan 0.000 0.440 342 A N 0.531 123.366 122.820 0.025 0.000 1.968 342 A HA 0.364 4.684 4.320 -0.001 0.000 0.217 342 A C 2.781 180.383 177.584 0.029 0.000 1.169 342 A CA 1.456 53.506 52.037 0.021 0.000 0.638 342 A CB -0.626 18.384 19.000 0.016 0.000 0.812 342 A HN 0.866 nan 8.150 nan 0.000 0.446 343 A N -0.361 122.479 122.820 0.034 0.000 1.877 343 A HA -0.026 4.294 4.320 -0.001 0.000 0.216 343 A C 2.189 179.816 177.584 0.072 0.000 1.186 343 A CA 1.847 53.910 52.037 0.043 0.000 0.620 343 A CB -0.907 18.111 19.000 0.030 0.000 0.822 343 A HN 0.381 nan 8.150 nan 0.000 0.443 344 V N -0.212 119.747 119.914 0.076 0.000 2.427 344 V HA -0.199 3.920 4.120 -0.001 0.000 0.248 344 V C 3.012 179.147 176.094 0.068 0.000 1.051 344 V CA 1.779 64.145 62.300 0.109 0.000 1.048 344 V CB -1.163 30.722 31.823 0.104 0.000 0.666 344 V HN 0.613 nan 8.190 nan 0.000 0.456 345 A N -0.623 122.213 122.820 0.026 0.000 1.898 345 A HA -0.183 4.136 4.320 -0.001 0.000 0.216 345 A C 2.232 179.817 177.584 0.001 0.000 1.181 345 A CA 1.497 53.527 52.037 -0.011 0.000 0.620 345 A CB -0.388 18.605 19.000 -0.012 0.000 0.819 345 A HN 0.469 nan 8.150 nan 0.000 0.442 346 E N -0.783 119.437 120.200 0.033 0.000 2.150 346 E HA -0.197 4.152 4.350 -0.001 0.000 0.193 346 E C 1.807 178.448 176.600 0.069 0.000 0.985 346 E CA 1.469 57.892 56.400 0.039 0.000 0.814 346 E CB -0.407 29.320 29.700 0.046 0.000 0.752 346 E HN 0.855 nan 8.360 nan 0.000 0.466 347 H N 0.165 119.237 119.070 0.004 0.000 2.353 347 H HA -0.036 4.520 4.556 -0.000 0.000 0.300 347 H C 1.880 177.213 175.328 0.007 0.000 1.090 347 H CA 1.272 57.334 56.048 0.022 0.000 1.327 347 H CB -0.135 29.660 29.762 0.055 0.000 1.383 347 H HN 0.026 nan 8.280 nan 0.000 0.508 348 L N -0.096 121.057 121.223 -0.115 0.000 2.418 348 L HA 0.086 4.425 4.340 -0.001 0.000 0.218 348 L C 2.285 179.068 176.870 -0.146 0.000 1.125 348 L CA 0.671 55.389 54.840 -0.202 0.000 0.835 348 L CB -0.097 41.835 42.059 -0.211 0.000 0.953 348 L HN 0.176 nan 8.230 nan 0.000 0.454 349 R N -0.547 119.896 120.500 -0.095 0.000 2.236 349 R HA 0.072 4.412 4.340 -0.001 0.000 0.208 349 R C 1.247 177.508 176.300 -0.064 0.000 1.036 349 R CA 0.497 56.553 56.100 -0.073 0.000 1.001 349 R CB -0.285 29.988 30.300 -0.045 0.000 0.896 349 R HN 0.356 nan 8.270 nan 0.000 0.464 350 G N 1.169 109.925 108.800 -0.074 0.000 2.588 350 G HA2 -0.024 3.935 3.960 -0.001 0.000 0.278 350 G HA3 -0.024 3.935 3.960 -0.001 0.000 0.278 350 G C 0.014 174.880 174.900 -0.057 0.000 1.307 350 G CA -0.161 44.907 45.100 -0.052 0.000 1.016 350 G HN 0.210 nan 8.290 nan 0.000 0.503 351 D N -2.103 118.281 120.400 -0.026 0.000 2.379 351 D HA 0.057 4.697 4.640 -0.001 0.000 0.208 351 D C 0.335 176.635 176.300 -0.000 0.000 1.065 351 D CA 0.245 54.240 54.000 -0.009 0.000 0.848 351 D CB 0.383 41.189 40.800 0.009 0.000 0.949 351 D HN 0.441 nan 8.370 nan 0.000 0.509 352 E N 0.575 120.770 120.200 -0.008 0.000 2.235 352 E HA 0.413 4.762 4.350 -0.001 0.000 0.252 352 E C -1.220 175.370 176.600 -0.017 0.000 0.886 352 E CA -0.708 55.706 56.400 0.023 0.000 0.767 352 E CB 2.683 32.422 29.700 0.065 0.000 1.205 352 E HN -0.094 nan 8.360 nan 0.000 0.421 353 V N 3.313 123.210 119.914 -0.028 0.000 2.435 353 V HA 0.294 4.413 4.120 -0.001 0.000 0.290 353 V C -0.104 176.078 176.094 0.147 0.000 1.030 353 V CA -0.775 61.462 62.300 -0.104 0.000 0.881 353 V CB 1.854 33.613 31.823 -0.107 0.000 0.983 353 V HN 0.400 nan 8.190 nan 0.000 0.445 354 V N 6.552 126.722 119.914 0.428 0.000 2.384 354 V HA 0.486 4.606 4.120 -0.001 0.000 0.287 354 V C -0.166 176.064 176.094 0.226 0.000 1.020 354 V CA -0.374 62.095 62.300 0.282 0.000 0.850 354 V CB 1.549 33.496 31.823 0.207 0.000 0.987 354 V HN 0.667 nan 8.190 nan 0.000 0.436 355 I N 4.488 125.093 120.570 0.058 0.000 2.328 355 I HA 0.528 4.698 4.170 -0.001 0.000 0.287 355 I C 0.901 176.946 176.117 -0.120 0.000 1.012 355 I CA -0.065 61.175 61.300 -0.099 0.000 1.195 355 I CB 1.431 39.368 38.000 -0.104 0.000 1.350 355 I HN 0.705 nan 8.210 nan 0.000 0.464 356 G N 7.288 115.997 108.800 -0.152 0.000 2.348 356 G HA2 0.763 4.723 3.960 -0.001 0.000 0.312 356 G HA3 0.763 4.723 3.960 -0.001 0.000 0.312 356 G C -0.706 174.119 174.900 -0.125 0.000 1.126 356 G CA -0.362 44.669 45.100 -0.115 0.000 0.865 356 G HN 0.520 nan 8.290 nan 0.000 0.474 357 I N 1.377 121.896 120.570 -0.086 0.000 2.548 357 I HA 0.207 4.377 4.170 -0.001 0.000 0.287 357 I C -1.440 174.651 176.117 -0.043 0.000 1.103 357 I CA -0.629 60.629 61.300 -0.069 0.000 1.049 357 I CB 2.577 40.539 38.000 -0.064 0.000 1.232 357 I HN 0.458 nan 8.210 nan 0.000 0.429 358 D N 5.507 125.887 120.400 -0.032 0.000 2.278 358 D HA 0.480 5.119 4.640 -0.001 0.000 0.245 358 D C 0.337 176.632 176.300 -0.009 0.000 1.052 358 D CA -0.414 53.573 54.000 -0.021 0.000 0.834 358 D CB 1.727 42.512 40.800 -0.025 0.000 1.194 358 D HN 0.415 nan 8.370 nan 0.000 0.481 359 L N 3.154 124.372 121.223 -0.007 0.000 2.590 359 L HA 0.358 4.698 4.340 -0.001 0.000 0.227 359 L C 0.988 177.858 176.870 0.000 0.000 1.099 359 L CA 0.070 54.909 54.840 -0.001 0.000 0.872 359 L CB -0.179 41.878 42.059 -0.004 0.000 1.088 359 L HN 0.702 nan 8.230 nan 0.000 0.479 360 A N 0.728 123.546 122.820 -0.004 0.000 2.610 360 A HA -0.217 4.103 4.320 -0.001 0.000 0.299 360 A C 0.827 178.409 177.584 -0.004 0.000 1.487 360 A CA 1.157 53.191 52.037 -0.006 0.000 0.743 360 A CB -1.989 17.007 19.000 -0.007 0.000 1.070 360 A HN 0.507 nan 8.150 nan 0.000 0.439 361 I N -2.626 117.942 120.570 -0.004 0.000 3.623 361 I HA 0.507 4.677 4.170 -0.001 0.000 0.253 361 I C 1.417 177.531 176.117 -0.003 0.000 1.144 361 I CA 0.632 61.930 61.300 -0.003 0.000 1.461 361 I CB -0.047 37.951 38.000 -0.003 0.000 1.575 361 I HN 0.678 nan 8.210 nan 0.000 0.445 362 A N 0.457 123.276 122.820 -0.002 0.000 4.238 362 A HA 0.582 4.902 4.320 -0.001 0.000 0.196 362 A C 0.147 177.731 177.584 -0.001 0.000 0.732 362 A CA 0.610 52.646 52.037 -0.002 0.000 0.721 362 A CB -0.576 18.424 19.000 -0.000 0.000 1.642 362 A HN 0.200 nan 8.150 nan 0.000 0.861 363 D N -0.319 120.082 120.400 0.002 0.000 2.398 363 D HA 0.450 5.090 4.640 -0.001 0.000 0.210 363 D C 0.889 177.196 176.300 0.012 0.000 1.094 363 D CA 0.554 54.556 54.000 0.003 0.000 0.839 363 D CB -0.082 40.719 40.800 0.002 0.000 0.963 363 D HN 1.134 nan 8.370 nan 0.000 0.506 364 G N 0.004 108.814 108.800 0.016 0.000 2.265 364 G HA2 0.506 4.466 3.960 -0.001 0.000 0.240 364 G HA3 0.506 4.466 3.960 -0.001 0.000 0.240 364 G C 0.120 175.046 174.900 0.043 0.000 1.270 364 G CA 0.795 45.914 45.100 0.031 0.000 0.901 364 G HN 1.097 nan 8.290 nan 0.000 0.507 365 A N 1.698 124.563 122.820 0.074 0.000 2.486 365 A HA 0.858 5.178 4.320 -0.001 0.000 0.300 365 A C -1.411 176.280 177.584 0.180 0.000 1.048 365 A CA -0.616 51.469 52.037 0.079 0.000 0.696 365 A CB 1.738 20.753 19.000 0.025 0.000 1.278 365 A HN 1.234 nan 8.150 nan 0.000 0.405 366 F N 0.211 120.141 119.950 -0.032 0.000 2.704 366 F HA 0.527 5.054 4.527 -0.001 0.000 0.312 366 F C -0.729 175.036 175.800 -0.058 0.000 1.108 366 F CA 0.174 58.156 58.000 -0.031 0.000 1.005 366 F CB 1.899 40.884 39.000 -0.026 0.000 1.277 366 F HN 0.550 nan 8.300 nan 0.000 0.445 367 T N 5.047 119.468 114.554 -0.222 0.000 2.792 367 T HA 0.664 5.014 4.350 -0.001 0.000 0.280 367 T C -0.674 173.948 174.700 -0.130 0.000 0.990 367 T CA -0.543 61.451 62.100 -0.177 0.000 0.960 367 T CB 1.329 70.032 68.868 -0.275 0.000 0.939 367 T HN 0.653 nan 8.240 nan 0.000 0.439 368 V N 1.414 121.240 119.914 -0.148 0.000 3.166 368 V HA 0.860 4.979 4.120 -0.001 0.000 0.317 368 V C -1.743 174.082 176.094 -0.449 0.000 1.136 368 V CA -0.990 61.257 62.300 -0.089 0.000 1.035 368 V CB 1.513 33.382 31.823 0.077 0.000 1.110 368 V HN 0.802 nan 8.190 nan 0.000 0.450 369 Y N -0.212 120.110 120.300 0.036 0.000 2.524 369 Y HA 0.921 5.471 4.550 -0.001 0.000 0.347 369 Y C 0.544 176.454 175.900 0.018 0.000 1.005 369 Y CA 0.217 58.326 58.100 0.015 0.000 1.025 369 Y CB 2.547 41.000 38.460 -0.013 0.000 1.275 369 Y HN 1.239 nan 8.280 nan 0.000 0.460 370 G N -0.306 108.590 108.800 0.160 0.000 2.490 370 G HA2 0.541 4.501 3.960 -0.001 0.000 0.308 370 G HA3 0.541 4.501 3.960 -0.001 0.000 0.308 370 G C -1.442 173.504 174.900 0.077 0.000 1.286 370 G CA -0.326 44.830 45.100 0.093 0.000 0.825 370 G HN 1.070 nan 8.290 nan 0.000 0.479 371 C N -0.583 118.742 119.300 0.041 0.000 3.213 371 C HA 0.892 5.351 4.460 -0.001 0.000 0.319 371 C C -0.242 174.755 174.990 0.012 0.000 1.386 371 C CA -0.483 58.556 59.018 0.036 0.000 1.494 371 C CB 1.427 29.191 27.740 0.039 0.000 1.905 371 C HN 1.010 nan 8.230 nan 0.000 0.456 372 D N 0.514 120.931 120.400 0.028 0.000 2.371 372 D HA 0.403 5.042 4.640 -0.001 0.000 0.242 372 D C -0.665 175.607 176.300 -0.047 0.000 1.218 372 D CA -0.222 53.794 54.000 0.028 0.000 0.945 372 D CB 0.578 41.444 40.800 0.111 0.000 1.137 372 D HN 0.659 nan 8.370 nan 0.000 0.464 373 L N 0.287 121.457 121.223 -0.089 0.000 2.313 373 L HA 0.521 4.861 4.340 -0.001 0.000 0.283 373 L C -0.234 176.436 176.870 -0.333 0.000 1.013 373 L CA -0.009 54.715 54.840 -0.194 0.000 0.816 373 L CB 1.420 43.370 42.059 -0.181 0.000 1.236 373 L HN 0.795 nan 8.230 nan 0.000 0.419 374 T N -0.219 114.146 114.554 -0.316 0.000 2.887 374 T HA 0.458 4.808 4.350 -0.001 0.000 0.292 374 T C 0.547 175.139 174.700 -0.180 0.000 1.087 374 T CA -0.560 61.237 62.100 -0.505 0.000 1.009 374 T CB 1.185 69.843 68.868 -0.349 0.000 1.203 374 T HN 0.651 nan 8.240 nan 0.000 0.518 375 E N 0.327 120.441 120.200 -0.143 0.000 2.208 375 E HA 0.022 4.372 4.350 -0.001 0.000 0.193 375 E C 2.157 178.761 176.600 0.006 0.000 0.988 375 E CA 0.813 57.195 56.400 -0.030 0.000 0.828 375 E CB -0.508 29.188 29.700 -0.007 0.000 0.763 375 E HN 0.852 nan 8.360 nan 0.000 0.478 376 G N 1.227 110.030 108.800 0.005 0.000 2.446 376 G HA2 -0.332 3.627 3.960 -0.001 0.000 0.217 376 G HA3 -0.332 3.627 3.960 -0.001 0.000 0.217 376 G C 1.405 176.324 174.900 0.033 0.000 1.168 376 G CA 0.918 46.030 45.100 0.020 0.000 0.771 376 G HN 0.291 nan 8.290 nan 0.000 0.551 377 Y N 1.149 121.419 120.300 -0.050 0.000 2.128 377 Y HA -0.172 4.378 4.550 0.000 0.000 0.284 377 Y C 2.872 178.753 175.900 -0.031 0.000 1.154 377 Y CA 1.884 59.961 58.100 -0.037 0.000 1.149 377 Y CB -0.344 38.089 38.460 -0.046 0.000 0.976 377 Y HN 0.047 nan 8.280 nan 0.000 0.505 378 V N 0.812 120.829 119.914 0.172 0.000 2.307 378 V HA -0.304 3.816 4.120 -0.001 0.000 0.245 378 V C 2.504 178.587 176.094 -0.017 0.000 1.045 378 V CA 2.278 64.631 62.300 0.088 0.000 1.024 378 V CB -0.803 31.072 31.823 0.087 0.000 0.651 378 V HN 0.375 nan 8.190 nan 0.000 0.449 379 R N 0.037 120.528 120.500 -0.014 0.000 2.083 379 R HA -0.170 4.170 4.340 -0.001 0.000 0.237 379 R C 2.256 178.522 176.300 -0.058 0.000 1.137 379 R CA 1.872 57.956 56.100 -0.028 0.000 0.951 379 R CB -0.370 29.922 30.300 -0.014 0.000 0.851 379 R HN 0.466 nan 8.270 nan 0.000 0.434 380 L N 0.498 121.667 121.223 -0.091 0.000 2.017 380 L HA -0.171 4.169 4.340 -0.001 0.000 0.208 380 L C 2.022 178.803 176.870 -0.148 0.000 1.073 380 L CA 1.277 56.047 54.840 -0.116 0.000 0.745 380 L CB -0.631 41.343 42.059 -0.142 0.000 0.894 380 L HN 0.308 nan 8.230 nan 0.000 0.432 381 N N -0.084 118.478 118.700 -0.231 0.000 2.457 381 N HA -0.071 4.668 4.740 -0.001 0.000 0.180 381 N C 2.012 177.457 175.510 -0.110 0.000 1.050 381 N CA 1.229 54.148 53.050 -0.217 0.000 0.906 381 N CB 0.132 38.397 38.487 -0.370 0.000 0.968 381 N HN 0.405 nan 8.380 nan 0.000 0.445 382 S N 0.821 116.474 115.700 -0.079 0.000 2.388 382 S HA 0.072 4.542 4.470 -0.001 0.000 0.223 382 S C 1.286 175.864 174.600 -0.036 0.000 1.034 382 S CA 1.025 59.201 58.200 -0.041 0.000 0.963 382 S CB -0.393 62.793 63.200 -0.023 0.000 0.827 382 S HN 0.434 nan 8.310 nan 0.000 0.481 383 E N 0.000 120.175 120.200 -0.041 0.000 2.725 383 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 383 E CA 0.000 56.381 56.400 -0.032 0.000 0.976 383 E CB 0.000 29.681 29.700 -0.032 0.000 0.812 383 E HN 0.000 nan 8.360 nan 0.000 0.440