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 1i31_1_A DATA FIRST_RESID 159 DATA SEQUENCE IGWRREGIKY RRNELFLDVL ESVNLLMSPQ GQVLSAHVSG RVVMKSYLSG DATA SEQUENCE MPECKFGMND KIXXXXXXXX XXXXXXXXXK QSIAIDDCTF HQCVRLSXXX DATA SEQUENCE XERSISFIPP DGEFELMRYR TTKDIILPFR VIPLVREVGR TKLEVKVVIK DATA SEQUENCE SNFKPSLLAQ KIEVRIPTPL NTSGVQVICM KGKAKYKASE NAIVWKIKRM DATA SEQUENCE AGMKESQISA EIELLPTNDK KKWARPPISM NFEVPFAPSG LKVRYLKVFE DATA SEQUENCE PKLNYSDHDV IKWVRYIGRS GIYETRC 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 159 I HA 0.000 nan 4.170 nan 0.000 0.288 159 I C 0.000 175.753 176.117 -0.607 0.000 1.063 159 I CA 0.000 60.839 61.300 -0.768 0.000 1.566 159 I CB 0.000 37.523 38.000 -0.795 0.000 1.214 160 G N 3.349 111.885 108.800 -0.440 0.000 3.088 160 G HA2 -0.008 3.952 3.960 -0.000 0.000 0.212 160 G HA3 -0.008 3.952 3.960 -0.000 0.000 0.212 160 G C 0.513 175.431 174.900 0.029 0.000 1.173 160 G CA 0.133 45.162 45.100 -0.119 0.000 0.779 160 G HN 0.832 nan 8.290 nan 0.000 0.540 161 W N -0.506 120.806 121.300 0.020 0.000 3.008 161 W HA 0.554 5.213 4.660 -0.001 0.000 0.355 161 W C 0.238 176.755 176.519 -0.003 0.000 1.095 161 W CA -1.271 56.085 57.345 0.018 0.000 1.738 161 W CB 0.361 29.849 29.460 0.047 0.000 1.091 161 W HN -0.038 nan 8.180 nan 0.000 0.574 162 R N 2.542 122.905 120.500 -0.229 0.000 2.548 162 R HA 0.314 4.654 4.340 -0.000 0.000 0.280 162 R C 0.282 176.508 176.300 -0.124 0.000 1.061 162 R CA -0.711 55.319 56.100 -0.117 0.000 0.915 162 R CB 1.456 31.682 30.300 -0.122 0.000 1.210 162 R HN 0.204 nan 8.270 nan 0.000 0.442 163 R N 1.928 122.400 120.500 -0.046 0.000 2.801 163 R HA 0.050 4.390 4.340 -0.000 0.000 0.273 163 R C -0.038 176.240 176.300 -0.037 0.000 1.080 163 R CA -0.124 55.953 56.100 -0.038 0.000 1.197 163 R CB 0.496 30.789 30.300 -0.011 0.000 1.109 163 R HN 0.700 nan 8.270 nan 0.000 0.535 164 E N -0.048 120.132 120.200 -0.032 0.000 2.364 164 E HA 0.126 4.476 4.350 -0.000 0.000 0.196 164 E C 0.939 177.534 176.600 -0.008 0.000 0.990 164 E CA 0.727 57.112 56.400 -0.025 0.000 0.886 164 E CB 0.216 29.897 29.700 -0.032 0.000 0.866 164 E HN 0.872 nan 8.360 nan 0.000 0.493 165 G N 0.656 109.450 108.800 -0.010 0.000 3.959 165 G HA2 0.233 4.193 3.960 -0.000 0.000 0.298 165 G HA3 0.233 4.193 3.960 -0.000 0.000 0.298 165 G C -0.094 174.797 174.900 -0.015 0.000 1.211 165 G CA -0.456 44.639 45.100 -0.007 0.000 1.001 165 G HN 0.062 nan 8.290 nan 0.000 0.561 166 I N 1.439 122.006 120.570 -0.005 0.000 2.741 166 I HA 0.083 4.253 4.170 -0.000 0.000 0.288 166 I C 0.136 176.222 176.117 -0.051 0.000 1.192 166 I CA 0.774 62.053 61.300 -0.033 0.000 1.426 166 I CB 0.562 38.593 38.000 0.052 0.000 1.367 166 I HN -0.014 nan 8.210 nan 0.000 0.563 167 K N 6.692 126.970 120.400 -0.203 0.000 2.469 167 K HA 0.582 4.902 4.320 -0.000 0.000 0.254 167 K C -1.576 174.824 176.600 -0.333 0.000 0.939 167 K CA -0.964 55.234 56.287 -0.148 0.000 0.812 167 K CB 2.718 35.175 32.500 -0.072 0.000 1.301 167 K HN 0.304 nan 8.250 nan 0.000 0.433 168 Y N 0.276 120.564 120.300 -0.020 0.000 2.470 168 Y HA 0.214 4.764 4.550 -0.000 0.000 0.341 168 Y C 0.803 176.668 175.900 -0.057 0.000 1.021 168 Y CA -0.999 57.092 58.100 -0.016 0.000 1.025 168 Y CB 1.836 40.307 38.460 0.018 0.000 1.266 168 Y HN 0.462 nan 8.280 nan 0.000 0.448 169 R N 0.198 120.764 120.500 0.110 0.000 2.093 169 R HA 0.038 4.378 4.340 -0.000 0.000 0.224 169 R C 0.513 176.834 176.300 0.035 0.000 1.101 169 R CA 0.561 56.689 56.100 0.046 0.000 0.979 169 R CB 0.017 30.342 30.300 0.041 0.000 0.877 169 R HN 0.384 nan 8.270 nan 0.000 0.441 170 R N 2.288 122.831 120.500 0.072 0.000 2.233 170 R HA 0.178 4.518 4.340 -0.000 0.000 0.334 170 R C -1.032 175.268 176.300 0.000 0.000 1.037 170 R CA -0.263 55.857 56.100 0.033 0.000 0.920 170 R CB 0.249 30.579 30.300 0.050 0.000 1.137 170 R HN 0.171 nan 8.270 nan 0.000 0.492 171 N N 3.831 122.486 118.700 -0.075 0.000 2.408 171 N HA 0.047 4.787 4.740 -0.000 0.000 0.257 171 N C -0.888 174.571 175.510 -0.085 0.000 1.064 171 N CA 0.173 53.139 53.050 -0.141 0.000 0.952 171 N CB 1.638 39.908 38.487 -0.362 0.000 1.093 171 N HN 0.638 nan 8.380 nan 0.000 0.490 172 E N 2.534 122.704 120.200 -0.049 0.000 2.356 172 E HA 0.482 4.832 4.350 -0.000 0.000 0.275 172 E C -1.592 174.992 176.600 -0.027 0.000 0.904 172 E CA -0.800 55.582 56.400 -0.030 0.000 0.757 172 E CB 1.402 31.144 29.700 0.070 0.000 1.232 172 E HN 0.393 nan 8.360 nan 0.000 0.442 173 L N -0.194 120.937 121.223 -0.154 0.000 2.393 173 L HA 0.744 5.084 4.340 -0.000 0.000 0.260 173 L C -1.374 175.382 176.870 -0.190 0.000 1.002 173 L CA -0.756 54.036 54.840 -0.081 0.000 0.818 173 L CB 1.316 43.361 42.059 -0.023 0.000 1.369 173 L HN 0.374 nan 8.230 nan 0.000 0.412 174 F N 1.627 121.654 119.950 0.128 0.000 2.518 174 F HA 0.738 5.265 4.527 -0.000 0.000 0.323 174 F C -0.517 175.304 175.800 0.036 0.000 1.129 174 F CA -0.483 57.605 58.000 0.147 0.000 0.920 174 F CB 2.005 41.069 39.000 0.106 0.000 1.160 174 F HN 0.320 nan 8.300 nan 0.000 0.440 175 L N 3.312 124.644 121.223 0.181 0.000 2.329 175 L HA 0.548 4.888 4.340 -0.000 0.000 0.279 175 L C -1.125 175.732 176.870 -0.022 0.000 1.014 175 L CA -0.767 54.091 54.840 0.030 0.000 0.814 175 L CB 1.756 43.825 42.059 0.017 0.000 1.257 175 L HN 0.447 nan 8.230 nan 0.000 0.424 176 D N 2.331 122.681 120.400 -0.084 0.000 2.440 176 D HA 0.315 4.955 4.640 -0.000 0.000 0.239 176 D C -0.696 175.537 176.300 -0.112 0.000 1.084 176 D CA -0.121 53.817 54.000 -0.103 0.000 0.843 176 D CB 2.380 43.130 40.800 -0.084 0.000 1.097 176 D HN -0.016 nan 8.370 nan 0.000 0.531 177 V N 4.077 123.914 119.914 -0.128 0.000 2.304 177 V HA 0.284 4.403 4.120 -0.000 0.000 0.269 177 V C 0.087 176.215 176.094 0.056 0.000 1.036 177 V CA -0.544 61.763 62.300 0.011 0.000 0.840 177 V CB 0.342 32.203 31.823 0.063 0.000 1.036 177 V HN 0.345 nan 8.190 nan 0.000 0.466 178 L N 5.421 126.656 121.223 0.020 0.000 2.272 178 L HA 0.643 4.983 4.340 -0.000 0.000 0.289 178 L C 0.139 176.983 176.870 -0.043 0.000 1.032 178 L CA -0.102 54.725 54.840 -0.021 0.000 0.810 178 L CB 1.159 43.180 42.059 -0.064 0.000 1.205 178 L HN 0.556 nan 8.230 nan 0.000 0.422 179 E N 1.564 121.739 120.200 -0.042 0.000 2.340 179 E HA 0.391 4.741 4.350 -0.000 0.000 0.273 179 E C -1.228 175.317 176.600 -0.092 0.000 0.891 179 E CA -0.653 55.701 56.400 -0.076 0.000 0.757 179 E CB 2.684 32.385 29.700 0.001 0.000 1.231 179 E HN 0.468 nan 8.360 nan 0.000 0.439 180 S N 1.714 117.351 115.700 -0.105 0.000 2.456 180 S HA 0.342 4.812 4.470 -0.000 0.000 0.316 180 S C -0.829 173.717 174.600 -0.089 0.000 1.089 180 S CA -0.665 57.468 58.200 -0.111 0.000 1.101 180 S CB 1.249 64.383 63.200 -0.110 0.000 0.995 180 S HN 0.295 nan 8.310 nan 0.000 0.468 181 V N 5.858 125.740 119.914 -0.052 0.000 2.370 181 V HA 0.527 4.647 4.120 -0.000 0.000 0.279 181 V C -0.808 175.307 176.094 0.035 0.000 1.029 181 V CA -0.594 61.716 62.300 0.017 0.000 0.870 181 V CB 1.001 32.926 31.823 0.170 0.000 0.984 181 V HN 0.982 nan 8.190 nan 0.000 0.451 182 N N 6.007 124.603 118.700 -0.173 0.000 2.400 182 N HA 0.565 5.305 4.740 -0.000 0.000 0.288 182 N C -1.331 174.068 175.510 -0.184 0.000 1.024 182 N CA -0.402 52.521 53.050 -0.212 0.000 0.894 182 N CB 2.370 40.510 38.487 -0.578 0.000 1.173 182 N HN 0.576 nan 8.380 nan 0.000 0.487 183 L N 2.319 123.434 121.223 -0.180 0.000 2.431 183 L HA 0.537 4.877 4.340 -0.000 0.000 0.266 183 L C -1.605 175.140 176.870 -0.208 0.000 0.978 183 L CA -0.506 54.175 54.840 -0.266 0.000 0.822 183 L CB 2.019 43.669 42.059 -0.682 0.000 1.310 183 L HN 0.442 nan 8.230 nan 0.000 0.409 184 L N 5.682 126.826 121.223 -0.132 0.000 2.345 184 L HA 0.563 4.903 4.340 -0.000 0.000 0.274 184 L C -1.017 175.804 176.870 -0.081 0.000 0.999 184 L CA -0.279 54.509 54.840 -0.087 0.000 0.849 184 L CB 1.452 43.486 42.059 -0.042 0.000 1.220 184 L HN 0.840 nan 8.230 nan 0.000 0.422 185 M N 2.988 122.537 119.600 -0.086 0.000 2.508 185 M HA 0.412 4.892 4.480 -0.000 0.000 0.327 185 M C 0.246 176.525 176.300 -0.036 0.000 1.160 185 M CA -0.271 54.993 55.300 -0.061 0.000 0.980 185 M CB 2.141 34.700 32.600 -0.068 0.000 1.693 185 M HN 0.628 nan 8.290 nan 0.000 0.452 186 S N 3.035 118.721 115.700 -0.025 0.000 2.655 186 S HA 0.521 4.991 4.470 -0.000 0.000 0.265 186 S C -2.239 172.355 174.600 -0.010 0.000 1.240 186 S CA -1.058 57.131 58.200 -0.019 0.000 0.986 186 S CB 0.311 63.502 63.200 -0.015 0.000 0.985 186 S HN 0.606 nan 8.310 nan 0.000 0.562 187 P HA -0.026 nan 4.420 nan 0.000 0.221 187 P C 1.128 178.431 177.300 0.005 0.000 1.150 187 P CA 0.988 64.087 63.100 -0.002 0.000 0.800 187 P CB -0.044 31.651 31.700 -0.009 0.000 0.787 188 Q N -0.170 119.631 119.800 0.001 0.000 2.002 188 Q HA 0.036 4.376 4.340 -0.000 0.000 0.204 188 Q C 1.925 177.929 176.000 0.007 0.000 0.988 188 Q CA 2.305 58.110 55.803 0.003 0.000 0.843 188 Q CB -1.256 27.481 28.738 -0.001 0.000 0.908 188 Q HN 0.380 nan 8.270 nan 0.000 0.420 189 G N -2.244 106.559 108.800 0.004 0.000 2.321 189 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.174 189 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.174 189 G C -0.377 174.523 174.900 0.001 0.000 1.008 189 G CA -0.462 44.642 45.100 0.008 0.000 0.739 189 G HN 0.102 nan 8.290 nan 0.000 0.502 190 Q N 0.429 120.227 119.800 -0.003 0.000 2.340 190 Q HA 0.540 4.879 4.340 -0.000 0.000 0.249 190 Q C 0.457 176.450 176.000 -0.012 0.000 0.957 190 Q CA -0.326 55.474 55.803 -0.005 0.000 0.882 190 Q CB 1.664 30.399 28.738 -0.005 0.000 1.235 190 Q HN 0.196 nan 8.270 nan 0.000 0.439 191 V N 5.172 125.079 119.914 -0.011 0.000 2.368 191 V HA 0.080 4.200 4.120 -0.000 0.000 0.266 191 V C 1.318 177.403 176.094 -0.015 0.000 1.045 191 V CA 0.041 62.329 62.300 -0.020 0.000 0.899 191 V CB 0.450 32.266 31.823 -0.012 0.000 1.006 191 V HN 0.725 nan 8.190 nan 0.000 0.470 192 L N 3.151 124.362 121.223 -0.021 0.000 2.270 192 L HA 0.185 4.525 4.340 -0.000 0.000 0.210 192 L C 0.956 177.823 176.870 -0.004 0.000 1.104 192 L CA 0.927 55.760 54.840 -0.013 0.000 0.804 192 L CB 0.311 42.359 42.059 -0.017 0.000 0.937 192 L HN 0.688 nan 8.230 nan 0.000 0.450 193 S N -1.014 114.681 115.700 -0.007 0.000 2.548 193 S HA 0.736 5.206 4.470 -0.000 0.000 0.278 193 S C -1.597 173.011 174.600 0.014 0.000 1.150 193 S CA -0.196 58.014 58.200 0.017 0.000 0.907 193 S CB 1.730 64.945 63.200 0.025 0.000 1.108 193 S HN 0.149 nan 8.310 nan 0.000 0.459 194 A N 3.621 126.473 122.820 0.053 0.000 2.589 194 A HA 0.876 5.196 4.320 -0.000 0.000 0.296 194 A C -1.186 176.468 177.584 0.116 0.000 1.062 194 A CA -0.578 51.474 52.037 0.026 0.000 0.686 194 A CB 1.320 20.319 19.000 -0.001 0.000 1.282 194 A HN 1.470 nan 8.150 nan 0.000 0.404 195 H N -1.061 118.023 119.070 0.023 0.000 3.024 195 H HA 0.689 5.245 4.556 -0.000 0.000 0.324 195 H C -2.310 173.037 175.328 0.033 0.000 1.347 195 H CA -0.734 55.330 56.048 0.026 0.000 1.182 195 H CB 0.845 30.613 29.762 0.009 0.000 1.889 195 H HN 0.681 nan 8.280 nan 0.000 0.528 196 V N 1.432 121.424 119.914 0.129 0.000 2.680 196 V HA 0.449 4.568 4.120 -0.000 0.000 0.309 196 V C -0.249 175.901 176.094 0.094 0.000 1.052 196 V CA -0.637 61.696 62.300 0.054 0.000 0.908 196 V CB 1.926 33.795 31.823 0.077 0.000 1.001 196 V HN 0.857 nan 8.190 nan 0.000 0.431 197 S N 2.189 117.881 115.700 -0.012 0.000 2.502 197 S HA 0.887 5.357 4.470 -0.000 0.000 0.304 197 S C 0.106 174.499 174.600 -0.344 0.000 1.097 197 S CA -0.484 57.633 58.200 -0.138 0.000 1.045 197 S CB 1.814 64.969 63.200 -0.074 0.000 1.019 197 S HN 1.162 nan 8.310 nan 0.000 0.481 198 G N 1.562 109.898 108.800 -0.773 0.000 2.725 198 G HA2 0.821 4.781 3.960 -0.000 0.000 0.288 198 G HA3 0.821 4.781 3.960 -0.000 0.000 0.288 198 G C -1.520 172.894 174.900 -0.810 0.000 1.399 198 G CA -1.053 43.536 45.100 -0.851 0.000 0.859 198 G HN 0.756 nan 8.290 nan 0.000 0.479 199 R N -1.378 118.935 120.500 -0.312 0.000 2.707 199 R HA 0.693 5.033 4.340 -0.000 0.000 0.272 199 R C -2.032 174.284 176.300 0.027 0.000 1.011 199 R CA -0.838 55.203 56.100 -0.099 0.000 0.893 199 R CB 1.939 32.156 30.300 -0.139 0.000 1.233 199 R HN 0.359 nan 8.270 nan 0.000 0.464 200 V N 2.237 122.140 119.914 -0.018 0.000 2.378 200 V HA 0.319 4.439 4.120 -0.000 0.000 0.288 200 V C -0.317 175.597 176.094 -0.301 0.000 1.016 200 V CA -0.784 61.433 62.300 -0.139 0.000 0.840 200 V CB 1.630 33.297 31.823 -0.261 0.000 0.994 200 V HN 0.535 nan 8.190 nan 0.000 0.431 201 V N 6.455 126.210 119.914 -0.265 0.000 2.427 201 V HA 0.502 4.622 4.120 -0.000 0.000 0.286 201 V C -0.000 175.886 176.094 -0.346 0.000 1.034 201 V CA -0.360 61.743 62.300 -0.327 0.000 0.893 201 V CB 1.623 33.326 31.823 -0.200 0.000 0.982 201 V HN 0.913 nan 8.190 nan 0.000 0.452 202 M N 5.763 125.057 119.600 -0.510 0.000 2.311 202 M HA 0.556 5.035 4.480 -0.000 0.000 0.325 202 M C -0.999 175.222 176.300 -0.131 0.000 1.061 202 M CA -0.369 54.740 55.300 -0.318 0.000 0.957 202 M CB 1.320 33.687 32.600 -0.388 0.000 1.646 202 M HN 0.491 nan 8.290 nan 0.000 0.434 203 K N 3.635 124.032 120.400 -0.005 0.000 2.535 203 K HA 0.491 4.811 4.320 -0.000 0.000 0.253 203 K C -1.392 175.129 176.600 -0.131 0.000 0.953 203 K CA -0.592 55.680 56.287 -0.026 0.000 0.863 203 K CB 1.804 34.342 32.500 0.063 0.000 1.111 203 K HN 0.807 nan 8.250 nan 0.000 0.431 204 S N 1.413 116.887 115.700 -0.378 0.000 2.548 204 S HA 0.547 5.017 4.470 -0.000 0.000 0.286 204 S C -1.005 173.034 174.600 -0.936 0.000 1.098 204 S CA -0.895 57.043 58.200 -0.438 0.000 0.930 204 S CB 0.748 63.884 63.200 -0.106 0.000 1.070 204 S HN 0.488 nan 8.310 nan 0.000 0.480 205 Y N 1.283 121.449 120.300 -0.223 0.000 2.748 205 Y HA 0.528 5.078 4.550 -0.000 0.000 0.359 205 Y C -0.635 174.877 175.900 -0.647 0.000 1.030 205 Y CA -0.752 56.837 58.100 -0.852 0.000 1.169 205 Y CB 0.393 38.157 38.460 -1.160 0.000 1.127 205 Y HN 0.486 nan 8.280 nan 0.000 0.644 206 L N 0.884 122.036 121.223 -0.119 0.000 2.346 206 L HA 0.586 4.926 4.340 -0.000 0.000 0.274 206 L C 0.273 177.291 176.870 0.247 0.000 1.007 206 L CA -0.872 53.998 54.840 0.051 0.000 0.818 206 L CB 2.067 44.187 42.059 0.101 0.000 1.284 206 L HN 0.271 nan 8.230 nan 0.000 0.424 207 S N 0.970 116.726 115.700 0.094 0.000 2.580 207 S HA 0.587 5.056 4.470 -0.000 0.000 0.274 207 S C 0.635 175.440 174.600 0.342 0.000 1.329 207 S CA 0.571 58.888 58.200 0.194 0.000 1.036 207 S CB 1.256 64.443 63.200 -0.022 0.000 0.919 207 S HN 1.007 nan 8.310 nan 0.000 0.515 208 G N 2.758 111.691 108.800 0.222 0.000 2.523 208 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.271 208 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.271 208 G C -0.495 174.475 174.900 0.117 0.000 1.146 208 G CA 0.197 45.395 45.100 0.164 0.000 0.961 208 G HN 0.587 nan 8.290 nan 0.000 0.549 209 M N 2.468 122.125 119.600 0.095 0.000 2.353 209 M HA 0.331 4.811 4.480 -0.000 0.000 0.218 209 M C -2.675 173.662 176.300 0.062 0.000 1.044 209 M CA -1.689 53.646 55.300 0.058 0.000 0.615 209 M CB 1.057 33.666 32.600 0.015 0.000 1.531 209 M HN 0.404 nan 8.290 nan 0.000 0.378 210 P HA 0.247 nan 4.420 nan 0.000 0.275 210 P C -0.778 176.536 177.300 0.023 0.000 1.227 210 P CA 0.071 63.205 63.100 0.056 0.000 0.781 210 P CB 1.020 32.779 31.700 0.099 0.000 0.906 211 E N 1.489 121.704 120.200 0.026 0.000 2.055 211 E HA 0.323 4.673 4.350 -0.000 0.000 0.274 211 E C -0.539 176.048 176.600 -0.021 0.000 0.949 211 E CA -0.522 55.890 56.400 0.020 0.000 0.775 211 E CB 0.428 30.179 29.700 0.085 0.000 1.097 211 E HN 0.441 nan 8.360 nan 0.000 0.404 212 C N 2.901 122.037 119.300 -0.273 0.000 2.399 212 C HA 0.471 4.931 4.460 -0.000 0.000 0.348 212 C C 0.155 174.991 174.990 -0.256 0.000 1.183 212 C CA -0.957 57.857 59.018 -0.339 0.000 2.023 212 C CB 0.622 28.022 27.740 -0.566 0.000 2.361 212 C HN 0.654 nan 8.230 nan 0.000 0.521 213 K N 0.953 121.373 120.400 0.034 0.000 2.450 213 K HA 0.442 4.762 4.320 -0.000 0.000 0.257 213 K C -1.248 175.633 176.600 0.468 0.000 0.953 213 K CA -0.131 56.324 56.287 0.279 0.000 0.844 213 K CB 1.194 33.907 32.500 0.356 0.000 1.103 213 K HN 0.564 nan 8.250 nan 0.000 0.429 214 F N 2.420 122.581 119.950 0.352 0.000 2.371 214 F HA 0.497 5.024 4.527 0.000 0.000 0.363 214 F C 0.209 175.997 175.800 -0.020 0.000 1.122 214 F CA -0.701 57.427 58.000 0.213 0.000 1.129 214 F CB 0.864 40.038 39.000 0.291 0.000 1.173 214 F HN 0.520 nan 8.300 nan 0.000 0.489 215 G N 8.132 116.390 108.800 -0.904 0.000 2.470 215 G HA2 0.597 4.557 3.960 -0.000 0.000 0.320 215 G HA3 0.597 4.557 3.960 -0.000 0.000 0.320 215 G C -0.982 173.223 174.900 -1.158 0.000 1.245 215 G CA -0.916 43.484 45.100 -1.168 0.000 0.935 215 G HN 0.774 nan 8.290 nan 0.000 0.476 216 M N 1.005 120.137 119.600 -0.781 0.000 2.775 216 M HA 0.512 4.992 4.480 -0.000 0.000 0.296 216 M C -0.363 175.766 176.300 -0.284 0.000 1.248 216 M CA -1.186 53.794 55.300 -0.534 0.000 0.800 216 M CB 1.823 34.144 32.600 -0.465 0.000 1.765 216 M HN 0.320 nan 8.290 nan 0.000 0.472 217 N N 0.728 119.322 118.700 -0.176 0.000 3.243 217 N HA 0.075 4.815 4.740 -0.000 0.000 0.310 217 N C -0.814 174.648 175.510 -0.079 0.000 1.313 217 N CA 0.027 53.016 53.050 -0.101 0.000 1.204 217 N CB -0.656 37.793 38.487 -0.063 0.000 1.483 217 N HN 0.640 nan 8.380 nan 0.000 0.553 218 D N 1.317 121.666 120.400 -0.085 0.000 2.277 218 D HA 0.102 4.742 4.640 -0.000 0.000 0.279 218 D C -0.107 176.179 176.300 -0.023 0.000 1.197 218 D CA -0.014 53.957 54.000 -0.048 0.000 1.037 218 D CB 0.350 41.128 40.800 -0.038 0.000 1.128 218 D HN -0.028 nan 8.370 nan 0.000 0.531 219 K N -0.176 120.221 120.400 -0.005 0.000 5.230 219 K HA -0.145 4.175 4.320 -0.000 0.000 0.331 219 K C -0.160 176.441 176.600 0.002 0.000 0.863 219 K CA 0.228 56.517 56.287 0.004 0.000 1.030 219 K CB -1.572 30.933 32.500 0.009 0.000 1.845 219 K HN 0.347 nan 8.250 nan 0.000 0.404 239 Q N 1.295 121.084 119.800 -0.018 0.000 2.269 239 Q HA 0.398 4.738 4.340 -0.000 0.000 0.263 239 Q C -1.909 174.080 176.000 -0.018 0.000 0.983 239 Q CA -0.671 55.120 55.803 -0.021 0.000 0.777 239 Q CB 2.311 31.032 28.738 -0.028 0.000 1.273 239 Q HN 0.374 nan 8.270 nan 0.000 0.440 240 S N 1.738 117.430 115.700 -0.013 0.000 2.592 240 S HA 0.770 5.240 4.470 -0.000 0.000 0.275 240 S C -0.847 173.751 174.600 -0.004 0.000 1.169 240 S CA -0.825 57.368 58.200 -0.012 0.000 0.958 240 S CB 0.620 63.815 63.200 -0.008 0.000 1.095 240 S HN 0.619 nan 8.310 nan 0.000 0.471 241 I N 0.005 120.571 120.570 -0.006 0.000 2.846 241 I HA 1.005 5.175 4.170 -0.000 0.000 0.307 241 I C -0.209 175.913 176.117 0.010 0.000 1.053 241 I CA -1.533 59.773 61.300 0.009 0.000 1.050 241 I CB 1.883 39.894 38.000 0.018 0.000 1.239 241 I HN 0.809 nan 8.210 nan 0.000 0.439 242 A N 5.378 128.213 122.820 0.025 0.000 2.274 242 A HA 0.717 5.037 4.320 -0.000 0.000 0.309 242 A C -0.393 177.218 177.584 0.045 0.000 1.226 242 A CA -0.530 51.526 52.037 0.031 0.000 0.853 242 A CB 0.261 19.282 19.000 0.035 0.000 1.146 242 A HN 0.694 nan 8.150 nan 0.000 0.518 243 I N 3.203 123.796 120.570 0.039 0.000 2.291 243 I HA 0.112 4.282 4.170 -0.000 0.000 0.290 243 I C 0.034 176.187 176.117 0.061 0.000 1.050 243 I CA -0.492 60.843 61.300 0.058 0.000 1.245 243 I CB 1.245 39.263 38.000 0.031 0.000 1.405 243 I HN 0.715 nan 8.210 nan 0.000 0.478 244 D N 4.423 124.864 120.400 0.068 0.000 2.123 244 D HA -0.115 4.525 4.640 -0.000 0.000 0.196 244 D C 0.432 176.758 176.300 0.043 0.000 0.992 244 D CA 1.532 55.562 54.000 0.049 0.000 0.833 244 D CB 0.153 40.977 40.800 0.040 0.000 0.954 244 D HN 0.702 nan 8.370 nan 0.000 0.455 245 D N -1.494 118.936 120.400 0.051 0.000 2.742 245 D HA 0.256 4.896 4.640 -0.000 0.000 0.262 245 D C -1.053 175.264 176.300 0.029 0.000 1.240 245 D CA -0.739 53.282 54.000 0.035 0.000 0.752 245 D CB 1.679 42.489 40.800 0.016 0.000 1.290 245 D HN 0.250 nan 8.370 nan 0.000 0.420 246 C N -0.655 118.636 119.300 -0.016 0.000 3.199 246 C HA 0.770 5.230 4.460 -0.000 0.000 0.392 246 C C -0.293 174.561 174.990 -0.227 0.000 1.050 246 C CA -0.570 58.377 59.018 -0.120 0.000 1.222 246 C CB 0.686 28.289 27.740 -0.229 0.000 1.595 246 C HN 0.844 nan 8.230 nan 0.000 0.560 247 T N -0.439 113.956 114.554 -0.265 0.000 2.940 247 T HA 0.857 5.207 4.350 -0.000 0.000 0.288 247 T C -0.785 173.677 174.700 -0.396 0.000 1.033 247 T CA -0.387 61.598 62.100 -0.191 0.000 1.033 247 T CB 1.394 70.219 68.868 -0.071 0.000 1.079 247 T HN 0.632 nan 8.240 nan 0.000 0.496 248 F N -0.190 119.754 119.950 -0.010 0.000 2.594 248 F HA 0.432 4.959 4.527 -0.000 0.000 0.335 248 F C 0.933 176.710 175.800 -0.039 0.000 1.058 248 F CA -1.208 56.778 58.000 -0.023 0.000 0.981 248 F CB 1.164 40.149 39.000 -0.024 0.000 1.289 248 F HN 0.702 nan 8.300 nan 0.000 0.490 249 H N 1.892 121.027 119.070 0.107 0.000 2.707 249 H HA 0.019 4.575 4.556 -0.000 0.000 0.359 249 H C 0.988 176.243 175.328 -0.122 0.000 1.113 249 H CA 0.241 56.276 56.048 -0.021 0.000 1.422 249 H CB 1.408 31.196 29.762 0.044 0.000 1.443 249 H HN 0.876 nan 8.280 nan 0.000 0.591 250 Q N 2.958 122.321 119.800 -0.727 0.000 2.173 250 Q HA -0.206 4.133 4.340 -0.000 0.000 0.208 250 Q C 2.256 177.941 176.000 -0.525 0.000 0.989 250 Q CA 2.224 57.710 55.803 -0.529 0.000 0.872 250 Q CB -0.770 27.632 28.738 -0.559 0.000 0.909 250 Q HN 0.722 nan 8.270 nan 0.000 0.420 251 C N 0.235 119.120 119.300 -0.692 0.000 2.409 251 C HA 0.149 4.609 4.460 -0.000 0.000 0.284 251 C C 1.260 176.255 174.990 0.010 0.000 1.354 251 C CA -0.546 58.135 59.018 -0.562 0.000 1.787 251 C CB -1.201 26.217 27.740 -0.537 0.000 1.900 251 C HN 0.322 nan 8.230 nan 0.000 0.520 252 V N 2.744 122.658 119.914 0.000 0.000 2.614 252 V HA 0.296 4.416 4.120 -0.000 0.000 0.291 252 V C 0.366 176.456 176.094 -0.008 0.000 1.049 252 V CA 0.168 62.480 62.300 0.020 0.000 1.038 252 V CB 0.413 32.147 31.823 -0.148 0.000 0.980 252 V HN 0.395 nan 8.190 nan 0.000 0.481 253 R N 5.017 125.535 120.500 0.031 0.000 2.287 253 R HA 0.292 4.632 4.340 -0.000 0.000 0.327 253 R C 0.729 176.984 176.300 -0.075 0.000 1.109 253 R CA -0.678 55.430 56.100 0.014 0.000 1.013 253 R CB 0.249 30.592 30.300 0.072 0.000 1.126 253 R HN 0.526 nan 8.270 nan 0.000 0.503 254 L N 0.678 121.834 121.223 -0.111 0.000 2.114 254 L HA -0.346 3.994 4.340 -0.000 0.000 0.245 254 L C 1.207 178.006 176.870 -0.117 0.000 1.114 254 L CA 2.069 56.820 54.840 -0.147 0.000 0.843 254 L CB -2.056 39.971 42.059 -0.054 0.000 0.945 254 L HN 0.528 nan 8.230 nan 0.000 0.446 261 R N 1.603 122.131 120.500 0.047 0.000 2.363 261 R HA 0.436 4.776 4.340 -0.000 0.000 0.297 261 R C -1.103 175.235 176.300 0.062 0.000 1.208 261 R CA 0.021 56.150 56.100 0.049 0.000 1.121 261 R CB 0.769 31.092 30.300 0.038 0.000 1.124 261 R HN 0.390 nan 8.270 nan 0.000 0.561 262 S N 2.785 118.536 115.700 0.085 0.000 2.719 262 S HA 0.457 4.926 4.470 -0.000 0.000 0.285 262 S C 0.059 174.738 174.600 0.131 0.000 1.137 262 S CA -0.638 57.630 58.200 0.113 0.000 1.012 262 S CB 0.808 64.086 63.200 0.130 0.000 1.134 262 S HN 0.439 nan 8.310 nan 0.000 0.544 263 I N 1.487 122.186 120.570 0.215 0.000 2.395 263 I HA 0.275 4.444 4.170 -0.000 0.000 0.289 263 I C 0.190 176.544 176.117 0.396 0.000 1.023 263 I CA 0.505 61.948 61.300 0.239 0.000 1.350 263 I CB 1.031 39.234 38.000 0.338 0.000 1.409 263 I HN 0.270 nan 8.210 nan 0.000 0.507 264 S N 6.372 122.273 115.700 0.335 0.000 2.519 264 S HA 0.835 5.305 4.470 -0.000 0.000 0.309 264 S C -0.780 174.089 174.600 0.447 0.000 1.100 264 S CA -0.511 57.879 58.200 0.317 0.000 1.059 264 S CB 0.753 64.054 63.200 0.168 0.000 1.008 264 S HN 0.442 nan 8.310 nan 0.000 0.478 265 F N 0.595 120.643 119.950 0.163 0.000 2.817 265 F HA 0.694 5.221 4.527 -0.001 0.000 0.317 265 F C -1.757 174.168 175.800 0.208 0.000 1.168 265 F CA -1.337 56.774 58.000 0.184 0.000 0.911 265 F CB 0.857 39.962 39.000 0.175 0.000 1.337 265 F HN 0.303 nan 8.300 nan 0.000 0.464 266 I N 3.471 124.272 120.570 0.385 0.000 2.464 266 I HA 0.347 4.517 4.170 -0.000 0.000 0.277 266 I C -2.449 173.954 176.117 0.475 0.000 1.040 266 I CA -2.237 59.227 61.300 0.274 0.000 1.153 266 I CB 1.943 40.086 38.000 0.238 0.000 1.274 266 I HN 0.300 nan 8.210 nan 0.000 0.469 267 P HA 0.241 nan 4.420 nan 0.000 0.272 267 P C -2.631 174.722 177.300 0.087 0.000 1.223 267 P CA -1.496 61.735 63.100 0.219 0.000 0.784 267 P CB -0.150 31.743 31.700 0.322 0.000 0.923 268 P HA 0.128 nan 4.420 nan 0.000 0.272 268 P C -0.432 176.853 177.300 -0.025 0.000 1.240 268 P CA 0.162 63.245 63.100 -0.027 0.000 0.791 268 P CB 0.198 31.700 31.700 -0.330 0.000 0.978 269 D N -0.320 120.119 120.400 0.064 0.000 2.313 269 D HA 0.474 5.113 4.640 -0.000 0.000 0.247 269 D C 0.755 177.096 176.300 0.069 0.000 1.094 269 D CA 0.807 54.861 54.000 0.090 0.000 0.925 269 D CB 0.301 41.195 40.800 0.157 0.000 1.188 269 D HN 0.615 nan 8.370 nan 0.000 0.430 270 G N 2.028 110.811 108.800 -0.029 0.000 2.542 270 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.235 270 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.235 270 G C -0.465 174.436 174.900 0.003 0.000 1.286 270 G CA -0.175 44.921 45.100 -0.007 0.000 0.904 270 G HN 0.700 nan 8.290 nan 0.000 0.577 271 E N 0.419 120.664 120.200 0.076 0.000 2.249 271 E HA 0.619 4.969 4.350 -0.000 0.000 0.280 271 E C -0.584 176.130 176.600 0.191 0.000 1.016 271 E CA -0.303 56.149 56.400 0.086 0.000 0.830 271 E CB 1.011 30.739 29.700 0.047 0.000 1.081 271 E HN 1.069 nan 8.360 nan 0.000 0.395 272 F N 0.393 120.277 119.950 -0.110 0.000 2.713 272 F HA 0.354 4.881 4.527 -0.001 0.000 0.311 272 F C -1.080 174.619 175.800 -0.169 0.000 1.141 272 F CA -1.258 56.651 58.000 -0.152 0.000 0.939 272 F CB 0.856 39.679 39.000 -0.294 0.000 1.325 272 F HN 0.323 nan 8.300 nan 0.000 0.453 273 E N 2.285 122.357 120.200 -0.213 0.000 2.070 273 E HA 0.225 4.575 4.350 -0.000 0.000 0.282 273 E C 0.205 176.551 176.600 -0.422 0.000 1.104 273 E CA -0.430 55.787 56.400 -0.306 0.000 0.876 273 E CB 1.014 30.657 29.700 -0.094 0.000 1.055 273 E HN 0.802 nan 8.360 nan 0.000 0.401 274 L N 6.040 126.819 121.223 -0.739 0.000 2.044 274 L HA 0.042 4.382 4.340 -0.000 0.000 0.205 274 L C 0.533 177.281 176.870 -0.203 0.000 1.075 274 L CA 1.657 56.152 54.840 -0.576 0.000 0.747 274 L CB -0.086 41.488 42.059 -0.809 0.000 0.903 274 L HN 0.747 nan 8.230 nan 0.000 0.435 275 M N -2.246 117.224 119.600 -0.216 0.000 2.773 275 M HA 0.428 4.908 4.480 -0.000 0.000 0.270 275 M C -0.798 175.433 176.300 -0.114 0.000 1.238 275 M CA -0.857 54.318 55.300 -0.209 0.000 0.832 275 M CB 2.216 34.587 32.600 -0.382 0.000 1.672 275 M HN -0.172 nan 8.290 nan 0.000 0.480 276 R N 1.289 121.714 120.500 -0.125 0.000 2.628 276 R HA 0.789 5.129 4.340 -0.000 0.000 0.288 276 R C -2.213 174.069 176.300 -0.029 0.000 0.980 276 R CA -0.444 55.597 56.100 -0.098 0.000 0.891 276 R CB 2.037 32.262 30.300 -0.124 0.000 1.188 276 R HN 0.859 nan 8.270 nan 0.000 0.450 277 Y N -0.173 120.053 120.300 -0.124 0.000 2.638 277 Y HA 0.579 5.129 4.550 0.000 0.000 0.335 277 Y C -1.631 174.246 175.900 -0.038 0.000 1.155 277 Y CA -1.294 56.748 58.100 -0.097 0.000 1.046 277 Y CB 1.368 39.772 38.460 -0.094 0.000 1.303 277 Y HN 0.459 nan 8.280 nan 0.000 0.460 278 R N 1.331 121.890 120.500 0.098 0.000 2.628 278 R HA 0.750 5.090 4.340 -0.000 0.000 0.288 278 R C -1.677 174.712 176.300 0.149 0.000 0.980 278 R CA -0.460 55.677 56.100 0.061 0.000 0.891 278 R CB 2.376 32.675 30.300 -0.001 0.000 1.188 278 R HN 1.010 nan 8.270 nan 0.000 0.450 279 T N 0.973 115.620 114.554 0.156 0.000 2.906 279 T HA 0.332 4.682 4.350 -0.000 0.000 0.295 279 T C 0.379 175.163 174.700 0.141 0.000 1.061 279 T CA -0.355 61.835 62.100 0.151 0.000 1.000 279 T CB 1.866 70.846 68.868 0.186 0.000 1.103 279 T HN 0.752 nan 8.240 nan 0.000 0.486 280 T N -0.874 113.746 114.554 0.110 0.000 2.993 280 T HA 0.364 4.714 4.350 -0.000 0.000 0.260 280 T C 0.084 174.831 174.700 0.079 0.000 0.939 280 T CA -0.351 61.811 62.100 0.104 0.000 0.886 280 T CB 0.266 69.181 68.868 0.079 0.000 1.209 280 T HN 0.243 nan 8.240 nan 0.000 0.518 281 K N 2.165 122.607 120.400 0.071 0.000 2.156 281 K HA 0.553 4.873 4.320 -0.000 0.000 0.254 281 K C -0.284 176.350 176.600 0.056 0.000 0.950 281 K CA -0.545 55.775 56.287 0.055 0.000 0.849 281 K CB 0.640 33.166 32.500 0.044 0.000 1.100 281 K HN -0.047 nan 8.250 nan 0.000 0.434 282 D N 0.730 121.159 120.400 0.048 0.000 2.811 282 D HA -0.226 4.414 4.640 -0.000 0.000 0.231 282 D C -0.290 176.046 176.300 0.061 0.000 1.157 282 D CA 0.715 54.742 54.000 0.045 0.000 0.716 282 D CB -1.140 39.680 40.800 0.035 0.000 1.077 282 D HN 0.461 nan 8.370 nan 0.000 0.428 283 I N 0.563 121.177 120.570 0.074 0.000 2.752 283 I HA -0.025 4.145 4.170 -0.000 0.000 0.287 283 I C 1.351 177.532 176.117 0.107 0.000 1.188 283 I CA 0.146 61.505 61.300 0.098 0.000 1.427 283 I CB 0.467 38.525 38.000 0.097 0.000 1.365 283 I HN -0.083 nan 8.210 nan 0.000 0.585 284 I N 6.994 127.651 120.570 0.145 0.000 2.297 284 I HA 0.177 4.347 4.170 -0.000 0.000 0.291 284 I C -0.137 176.109 176.117 0.214 0.000 1.033 284 I CA -0.338 61.059 61.300 0.160 0.000 1.253 284 I CB 0.474 38.593 38.000 0.199 0.000 1.396 284 I HN 0.306 nan 8.210 nan 0.000 0.476 285 L N 8.973 130.311 121.223 0.192 0.000 2.433 285 L HA 0.142 4.482 4.340 -0.000 0.000 0.275 285 L C -1.517 175.490 176.870 0.230 0.000 1.128 285 L CA -1.191 53.806 54.840 0.261 0.000 0.875 285 L CB 0.285 42.459 42.059 0.192 0.000 1.171 285 L HN 0.390 nan 8.230 nan 0.000 0.463 286 P HA 0.026 nan 4.420 nan 0.000 0.227 286 P C -0.511 176.607 177.300 -0.303 0.000 1.161 286 P CA 0.995 64.060 63.100 -0.059 0.000 0.788 286 P CB 0.327 31.780 31.700 -0.412 0.000 0.822 287 F N -1.427 118.547 119.950 0.041 0.000 2.588 287 F HA 0.525 5.051 4.527 -0.000 0.000 0.310 287 F C 0.394 176.325 175.800 0.218 0.000 1.082 287 F CA -1.107 56.921 58.000 0.046 0.000 0.929 287 F CB 1.867 40.782 39.000 -0.142 0.000 1.254 287 F HN -0.509 nan 8.300 nan 0.000 0.455 288 R N 1.438 122.131 120.500 0.322 0.000 2.494 288 R HA 0.823 5.163 4.340 -0.000 0.000 0.305 288 R C -2.172 174.266 176.300 0.230 0.000 0.959 288 R CA -0.509 55.728 56.100 0.228 0.000 0.864 288 R CB 1.692 32.070 30.300 0.129 0.000 1.159 288 R HN 0.484 nan 8.270 nan 0.000 0.446 289 V N 6.744 126.778 119.914 0.200 0.000 2.357 289 V HA 0.457 4.576 4.120 -0.000 0.000 0.284 289 V C -0.345 175.825 176.094 0.127 0.000 1.018 289 V CA -0.561 61.844 62.300 0.174 0.000 0.841 289 V CB 1.351 33.282 31.823 0.179 0.000 0.991 289 V HN 0.691 nan 8.190 nan 0.000 0.437 290 I N 8.608 129.251 120.570 0.122 0.000 2.390 290 I HA 0.429 4.598 4.170 -0.000 0.000 0.283 290 I C -2.321 173.847 176.117 0.084 0.000 1.016 290 I CA -1.546 59.807 61.300 0.087 0.000 1.151 290 I CB 2.244 40.290 38.000 0.077 0.000 1.293 290 I HN 0.461 nan 8.210 nan 0.000 0.458 291 P HA 0.547 nan 4.420 nan 0.000 0.285 291 P C -1.323 176.007 177.300 0.049 0.000 1.280 291 P CA -0.776 62.364 63.100 0.068 0.000 0.862 291 P CB 2.620 34.358 31.700 0.064 0.000 1.153 292 L N 1.622 122.872 121.223 0.045 0.000 2.562 292 L HA 0.449 4.789 4.340 -0.000 0.000 0.266 292 L C -1.096 175.797 176.870 0.038 0.000 0.949 292 L CA -0.768 54.093 54.840 0.036 0.000 0.879 292 L CB 1.849 43.925 42.059 0.028 0.000 1.278 292 L HN 0.300 nan 8.230 nan 0.000 0.404 293 V N 2.293 122.232 119.914 0.042 0.000 2.656 293 V HA 0.779 4.899 4.120 -0.000 0.000 0.307 293 V C -0.892 175.227 176.094 0.041 0.000 1.051 293 V CA -0.656 61.675 62.300 0.053 0.000 0.893 293 V CB 1.965 33.840 31.823 0.087 0.000 0.999 293 V HN 0.891 nan 8.190 nan 0.000 0.426 294 R N 2.472 122.992 120.500 0.034 0.000 2.621 294 R HA 0.546 4.886 4.340 -0.000 0.000 0.292 294 R C -0.777 175.538 176.300 0.025 0.000 0.969 294 R CA -0.486 55.629 56.100 0.025 0.000 0.887 294 R CB 2.227 32.535 30.300 0.013 0.000 1.180 294 R HN 0.963 nan 8.270 nan 0.000 0.450 295 E N 2.628 122.843 120.200 0.026 0.000 2.200 295 E HA 0.239 4.589 4.350 -0.000 0.000 0.283 295 E C -0.935 175.670 176.600 0.008 0.000 1.015 295 E CA -0.635 55.779 56.400 0.022 0.000 0.819 295 E CB 2.274 31.993 29.700 0.031 0.000 1.081 295 E HN 0.164 nan 8.360 nan 0.000 0.397 296 V N 3.885 123.798 119.914 -0.002 0.000 2.304 296 V HA 0.391 4.511 4.120 -0.000 0.000 0.278 296 V C 0.820 176.908 176.094 -0.010 0.000 1.018 296 V CA 0.240 62.536 62.300 -0.007 0.000 0.814 296 V CB 0.346 32.160 31.823 -0.014 0.000 1.021 296 V HN 1.028 nan 8.190 nan 0.000 0.440 297 G N 5.945 114.742 108.800 -0.005 0.000 2.574 297 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.286 297 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.286 297 G C 0.469 175.365 174.900 -0.007 0.000 1.212 297 G CA 0.759 45.855 45.100 -0.006 0.000 0.979 297 G HN 0.677 nan 8.290 nan 0.000 0.557 298 R N -0.760 119.732 120.500 -0.012 0.000 2.572 298 R HA 0.377 4.717 4.340 -0.000 0.000 0.370 298 R C 1.692 177.976 176.300 -0.028 0.000 1.005 298 R CA 0.614 56.704 56.100 -0.015 0.000 1.146 298 R CB 0.691 30.985 30.300 -0.011 0.000 1.390 298 R HN 0.391 nan 8.270 nan 0.000 0.553 299 T N 0.264 114.800 114.554 -0.030 0.000 3.038 299 T HA 0.188 4.537 4.350 -0.000 0.000 0.244 299 T C 0.176 174.844 174.700 -0.053 0.000 1.016 299 T CA 0.834 62.910 62.100 -0.041 0.000 1.098 299 T CB 0.451 69.300 68.868 -0.031 0.000 0.954 299 T HN 0.015 nan 8.240 nan 0.000 0.469 300 K N 0.481 120.853 120.400 -0.047 0.000 2.395 300 K HA 0.703 5.023 4.320 -0.000 0.000 0.247 300 K C -1.541 175.030 176.600 -0.048 0.000 0.973 300 K CA -0.613 55.640 56.287 -0.057 0.000 0.828 300 K CB 2.465 34.936 32.500 -0.048 0.000 1.272 300 K HN -0.014 nan 8.250 nan 0.000 0.439 301 L N 1.877 123.064 121.223 -0.060 0.000 2.356 301 L HA 0.370 4.710 4.340 -0.000 0.000 0.277 301 L C -0.555 176.297 176.870 -0.029 0.000 0.996 301 L CA -0.891 53.931 54.840 -0.030 0.000 0.822 301 L CB 1.720 43.770 42.059 -0.016 0.000 1.256 301 L HN 0.423 nan 8.230 nan 0.000 0.413 302 E N 3.356 123.549 120.200 -0.012 0.000 2.115 302 E HA 0.419 4.768 4.350 -0.000 0.000 0.282 302 E C -0.873 175.726 176.600 -0.002 0.000 0.987 302 E CA -0.299 56.091 56.400 -0.017 0.000 0.797 302 E CB 2.265 31.957 29.700 -0.014 0.000 1.086 302 E HN 0.150 nan 8.360 nan 0.000 0.397 303 V N 3.447 123.353 119.914 -0.012 0.000 2.604 303 V HA 0.405 4.525 4.120 -0.000 0.000 0.305 303 V C -0.048 176.037 176.094 -0.014 0.000 1.043 303 V CA -0.798 61.505 62.300 0.006 0.000 0.888 303 V CB 2.212 34.049 31.823 0.023 0.000 0.995 303 V HN 0.454 nan 8.190 nan 0.000 0.429 304 K N 3.319 123.719 120.400 0.001 0.000 2.471 304 K HA 0.784 5.104 4.320 -0.000 0.000 0.252 304 K C -1.990 174.622 176.600 0.020 0.000 0.938 304 K CA -0.442 55.839 56.287 -0.011 0.000 0.796 304 K CB 2.173 34.670 32.500 -0.004 0.000 1.161 304 K HN 0.467 nan 8.250 nan 0.000 0.425 305 V N 4.319 124.245 119.914 0.021 0.000 2.588 305 V HA 0.426 4.546 4.120 -0.000 0.000 0.304 305 V C -0.732 175.454 176.094 0.154 0.000 1.042 305 V CA -0.877 61.484 62.300 0.102 0.000 0.877 305 V CB 1.876 33.795 31.823 0.160 0.000 0.996 305 V HN 0.544 nan 8.190 nan 0.000 0.425 306 V N 6.074 126.089 119.914 0.168 0.000 2.555 306 V HA 0.604 4.724 4.120 -0.000 0.000 0.302 306 V C -0.287 175.941 176.094 0.224 0.000 1.038 306 V CA -0.572 61.846 62.300 0.197 0.000 0.887 306 V CB 1.923 33.819 31.823 0.123 0.000 0.991 306 V HN 0.809 nan 8.190 nan 0.000 0.434 307 I N 1.529 122.250 120.570 0.251 0.000 2.474 307 I HA 0.700 4.870 4.170 -0.000 0.000 0.294 307 I C -0.630 175.606 176.117 0.199 0.000 1.005 307 I CA -0.727 60.700 61.300 0.211 0.000 1.113 307 I CB 1.872 39.941 38.000 0.114 0.000 1.289 307 I HN 0.415 nan 8.210 nan 0.000 0.436 308 K N 4.307 124.821 120.400 0.190 0.000 2.376 308 K HA 0.444 4.764 4.320 -0.000 0.000 0.257 308 K C -0.710 175.881 176.600 -0.015 0.000 0.939 308 K CA -0.689 55.645 56.287 0.078 0.000 0.809 308 K CB 2.256 34.773 32.500 0.027 0.000 1.121 308 K HN 0.826 nan 8.250 nan 0.000 0.425 309 S N 1.537 117.108 115.700 -0.216 0.000 2.489 309 S HA 0.144 4.614 4.470 -0.000 0.000 0.277 309 S C -0.027 174.211 174.600 -0.604 0.000 1.230 309 S CA -0.838 56.964 58.200 -0.664 0.000 1.053 309 S CB 0.736 63.398 63.200 -0.897 0.000 0.955 309 S HN 0.583 nan 8.310 nan 0.000 0.488 310 N N 2.776 121.233 118.700 -0.405 0.000 3.105 310 N HA 0.489 5.229 4.740 -0.000 0.000 0.256 310 N C -1.101 174.372 175.510 -0.061 0.000 1.174 310 N CA -0.785 52.142 53.050 -0.205 0.000 1.030 310 N CB -0.727 37.732 38.487 -0.047 0.000 1.305 310 N HN 0.670 nan 8.380 nan 0.000 0.509 311 F N -1.464 118.353 119.950 -0.223 0.000 2.842 311 F HA 0.433 4.960 4.527 -0.000 0.000 0.319 311 F C -0.443 175.216 175.800 -0.235 0.000 1.159 311 F CA -1.439 56.385 58.000 -0.293 0.000 0.902 311 F CB 0.501 39.282 39.000 -0.366 0.000 1.311 311 F HN -0.194 nan 8.300 nan 0.000 0.453 312 K N 1.040 121.439 120.400 -0.001 0.000 2.580 312 K HA 0.039 4.359 4.320 -0.000 0.000 0.278 312 K C -2.063 174.509 176.600 -0.045 0.000 0.960 312 K CA -0.266 55.998 56.287 -0.038 0.000 0.988 312 K CB 0.189 32.672 32.500 -0.029 0.000 0.887 312 K HN 0.393 nan 8.250 nan 0.000 0.509 313 P HA -0.069 nan 4.420 nan 0.000 0.227 313 P C 0.606 177.904 177.300 -0.003 0.000 1.161 313 P CA 0.841 63.896 63.100 -0.076 0.000 0.788 313 P CB 0.355 32.014 31.700 -0.070 0.000 0.822 314 S N -1.375 114.337 115.700 0.021 0.000 2.496 314 S HA 0.061 4.531 4.470 -0.000 0.000 0.224 314 S C 0.821 175.473 174.600 0.087 0.000 0.996 314 S CA 0.271 58.496 58.200 0.042 0.000 0.927 314 S CB -0.831 62.387 63.200 0.029 0.000 0.774 314 S HN 0.037 nan 8.310 nan 0.000 0.524 315 L N 1.956 123.267 121.223 0.148 0.000 2.326 315 L HA 0.459 4.799 4.340 -0.000 0.000 0.278 315 L C -0.217 176.845 176.870 0.321 0.000 1.092 315 L CA -0.450 54.520 54.840 0.217 0.000 0.810 315 L CB 1.004 43.225 42.059 0.270 0.000 1.153 315 L HN 0.185 nan 8.230 nan 0.000 0.439 316 L N 2.389 123.752 121.223 0.233 0.000 2.325 316 L HA 0.640 4.980 4.340 -0.000 0.000 0.278 316 L C 0.283 177.282 176.870 0.215 0.000 1.023 316 L CA -0.409 54.572 54.840 0.236 0.000 0.811 316 L CB 1.893 44.033 42.059 0.136 0.000 1.249 316 L HN 0.721 nan 8.230 nan 0.000 0.431 317 A N 3.079 126.070 122.820 0.286 0.000 2.252 317 A HA 0.763 5.083 4.320 -0.000 0.000 0.305 317 A C -0.764 176.916 177.584 0.159 0.000 1.097 317 A CA -0.339 51.824 52.037 0.211 0.000 0.849 317 A CB 1.310 20.556 19.000 0.410 0.000 1.142 317 A HN 0.755 nan 8.150 nan 0.000 0.499 318 Q N -1.171 118.701 119.800 0.121 0.000 2.590 318 Q HA 0.598 4.938 4.340 -0.000 0.000 0.295 318 Q C -1.112 174.913 176.000 0.041 0.000 0.973 318 Q CA -1.071 54.773 55.803 0.068 0.000 0.768 318 Q CB 0.914 29.677 28.738 0.043 0.000 1.479 318 Q HN 0.570 nan 8.270 nan 0.000 0.419 319 K N 0.176 120.575 120.400 -0.000 0.000 3.071 319 K HA -0.165 4.155 4.320 -0.000 0.000 0.265 319 K C -0.755 175.809 176.600 -0.060 0.000 1.060 319 K CA 0.603 56.869 56.287 -0.034 0.000 0.767 319 K CB -1.757 30.717 32.500 -0.044 0.000 1.241 319 K HN 0.505 nan 8.250 nan 0.000 0.486 320 I N 1.027 121.546 120.570 -0.084 0.000 2.638 320 I HA 0.103 4.272 4.170 -0.000 0.000 0.286 320 I C 0.512 176.496 176.117 -0.221 0.000 1.088 320 I CA 0.187 61.378 61.300 -0.181 0.000 1.397 320 I CB 0.974 38.799 38.000 -0.291 0.000 1.414 320 I HN 0.176 nan 8.210 nan 0.000 0.566 321 E N 5.233 125.298 120.200 -0.225 0.000 2.290 321 E HA 0.569 4.919 4.350 -0.000 0.000 0.274 321 E C -1.996 174.513 176.600 -0.152 0.000 0.889 321 E CA -0.663 55.635 56.400 -0.170 0.000 0.760 321 E CB 2.032 31.674 29.700 -0.096 0.000 1.206 321 E HN 0.323 nan 8.360 nan 0.000 0.419 322 V N 4.561 124.425 119.914 -0.083 0.000 2.443 322 V HA 0.461 4.581 4.120 -0.000 0.000 0.293 322 V C -0.394 175.785 176.094 0.142 0.000 1.021 322 V CA -0.751 61.564 62.300 0.026 0.000 0.848 322 V CB 1.412 33.309 31.823 0.124 0.000 0.998 322 V HN 0.668 nan 8.190 nan 0.000 0.424 323 R N 5.524 126.092 120.500 0.113 0.000 2.288 323 R HA 0.700 5.040 4.340 -0.000 0.000 0.326 323 R C -1.435 174.949 176.300 0.141 0.000 0.959 323 R CA -0.487 55.687 56.100 0.124 0.000 0.834 323 R CB 0.965 31.312 30.300 0.078 0.000 1.157 323 R HN 0.694 nan 8.270 nan 0.000 0.470 324 I N 7.342 128.011 120.570 0.165 0.000 2.354 324 I HA 0.356 4.526 4.170 -0.000 0.000 0.286 324 I C -1.911 174.322 176.117 0.194 0.000 1.007 324 I CA -2.513 58.888 61.300 0.169 0.000 1.167 324 I CB 1.893 39.989 38.000 0.161 0.000 1.320 324 I HN 0.513 nan 8.210 nan 0.000 0.458 325 P HA 0.117 nan 4.420 nan 0.000 0.271 325 P C -0.555 176.975 177.300 0.384 0.000 1.216 325 P CA -0.100 63.175 63.100 0.293 0.000 0.776 325 P CB 0.976 32.857 31.700 0.302 0.000 0.881 326 T N 0.036 114.751 114.554 0.268 0.000 2.885 326 T HA 0.576 4.926 4.350 -0.000 0.000 0.285 326 T C -2.734 171.845 174.700 -0.201 0.000 1.019 326 T CA -2.783 59.325 62.100 0.013 0.000 1.010 326 T CB 0.891 69.766 68.868 0.011 0.000 1.022 326 T HN 0.137 nan 8.240 nan 0.000 0.466 327 P HA 0.170 nan 4.420 nan 0.000 0.271 327 P C 0.563 177.627 177.300 -0.393 0.000 1.233 327 P CA -0.588 61.861 63.100 -1.083 0.000 0.789 327 P CB 0.308 31.218 31.700 -1.316 0.000 0.951 328 L N 0.283 121.365 121.223 -0.235 0.000 2.395 328 L HA -0.003 4.337 4.340 -0.000 0.000 0.218 328 L C 1.448 178.262 176.870 -0.093 0.000 1.130 328 L CA 1.244 56.032 54.840 -0.087 0.000 0.826 328 L CB -1.679 40.370 42.059 -0.016 0.000 0.941 328 L HN 0.368 nan 8.230 nan 0.000 0.451 329 N N -0.930 117.682 118.700 -0.147 0.000 2.375 329 N HA -0.012 4.728 4.740 -0.000 0.000 0.220 329 N C -0.100 175.337 175.510 -0.122 0.000 1.170 329 N CA -0.040 52.944 53.050 -0.109 0.000 0.833 329 N CB -0.748 37.679 38.487 -0.100 0.000 1.069 329 N HN 0.104 nan 8.380 nan 0.000 0.479 330 T N 1.005 115.481 114.554 -0.130 0.000 2.799 330 T HA 0.065 4.415 4.350 -0.000 0.000 0.296 330 T C 1.331 175.989 174.700 -0.070 0.000 0.947 330 T CA -0.101 61.917 62.100 -0.137 0.000 1.141 330 T CB 0.823 69.594 68.868 -0.162 0.000 0.891 330 T HN 0.449 nan 8.240 nan 0.000 0.533 331 S N 2.328 117.978 115.700 -0.084 0.000 2.503 331 S HA 0.438 4.908 4.470 -0.000 0.000 0.217 331 S C 0.943 175.520 174.600 -0.039 0.000 0.999 331 S CA 0.046 58.222 58.200 -0.040 0.000 0.914 331 S CB 0.372 63.548 63.200 -0.041 0.000 0.782 331 S HN 0.953 nan 8.310 nan 0.000 0.520 332 G N -0.300 108.426 108.800 -0.123 0.000 2.387 332 G HA2 0.484 4.443 3.960 -0.000 0.000 0.294 332 G HA3 0.484 4.443 3.960 -0.000 0.000 0.294 332 G C -2.087 172.639 174.900 -0.291 0.000 1.509 332 G CA -0.483 44.528 45.100 -0.148 0.000 0.806 332 G HN 0.351 nan 8.290 nan 0.000 0.546 333 V N 0.983 120.715 119.914 -0.304 0.000 2.709 333 V HA 0.617 4.737 4.120 -0.000 0.000 0.308 333 V C -1.087 174.918 176.094 -0.148 0.000 1.062 333 V CA -0.916 61.196 62.300 -0.314 0.000 0.901 333 V CB 1.966 33.440 31.823 -0.580 0.000 1.003 333 V HN 0.706 nan 8.190 nan 0.000 0.425 334 Q N 3.261 122.988 119.800 -0.122 0.000 2.316 334 Q HA 0.671 5.010 4.340 -0.000 0.000 0.264 334 Q C -0.579 175.370 176.000 -0.085 0.000 0.987 334 Q CA -0.452 55.303 55.803 -0.080 0.000 0.852 334 Q CB 2.335 31.034 28.738 -0.065 0.000 1.287 334 Q HN 0.771 nan 8.270 nan 0.000 0.448 335 V N 0.003 119.872 119.914 -0.075 0.000 2.823 335 V HA 0.724 4.844 4.120 -0.000 0.000 0.312 335 V C -0.623 175.410 176.094 -0.102 0.000 1.072 335 V CA -0.886 61.354 62.300 -0.100 0.000 0.937 335 V CB 2.100 33.854 31.823 -0.114 0.000 1.013 335 V HN 0.706 nan 8.190 nan 0.000 0.430 336 I N 4.807 125.298 120.570 -0.131 0.000 2.410 336 I HA 0.595 4.765 4.170 -0.000 0.000 0.286 336 I C -0.533 175.476 176.117 -0.179 0.000 1.009 336 I CA -0.365 60.864 61.300 -0.119 0.000 1.111 336 I CB 1.500 39.449 38.000 -0.085 0.000 1.262 336 I HN 1.079 nan 8.210 nan 0.000 0.443 337 C N 5.625 124.829 119.300 -0.161 0.000 2.397 337 C HA 0.488 4.948 4.460 -0.000 0.000 0.325 337 C C 1.123 176.089 174.990 -0.040 0.000 1.201 337 C CA -0.836 58.068 59.018 -0.190 0.000 1.377 337 C CB 1.421 28.900 27.740 -0.435 0.000 2.038 337 C HN 0.759 nan 8.230 nan 0.000 0.457 338 M N 1.175 120.775 119.600 0.000 0.000 2.175 338 M HA 0.088 4.568 4.480 -0.000 0.000 0.264 338 M C 0.690 177.050 176.300 0.100 0.000 1.063 338 M CA 1.453 56.779 55.300 0.044 0.000 1.119 338 M CB -0.896 31.733 32.600 0.047 0.000 1.377 338 M HN 0.622 nan 8.290 nan 0.000 0.415 339 K N 0.564 121.074 120.400 0.184 0.000 2.164 339 K HA 0.607 4.927 4.320 -0.000 0.000 0.258 339 K C 0.486 177.292 176.600 0.344 0.000 0.951 339 K CA 0.280 56.703 56.287 0.227 0.000 0.844 339 K CB 0.837 33.496 32.500 0.265 0.000 1.099 339 K HN 0.404 nan 8.250 nan 0.000 0.435 340 G N 2.055 110.999 108.800 0.241 0.000 2.598 340 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.244 340 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.244 340 G C -1.407 173.647 174.900 0.258 0.000 1.302 340 G CA -0.055 45.192 45.100 0.245 0.000 0.903 340 G HN 0.526 nan 8.290 nan 0.000 0.575 341 K N -0.984 119.591 120.400 0.292 0.000 2.501 341 K HA 0.884 5.203 4.320 -0.000 0.000 0.252 341 K C -0.299 176.466 176.600 0.274 0.000 0.934 341 K CA 0.005 56.415 56.287 0.205 0.000 0.797 341 K CB 1.621 34.192 32.500 0.118 0.000 1.270 341 K HN 1.897 nan 8.250 nan 0.000 0.431 342 A N 2.217 125.139 122.820 0.170 0.000 2.386 342 A HA 0.842 5.162 4.320 -0.000 0.000 0.311 342 A C -1.258 176.382 177.584 0.094 0.000 1.068 342 A CA -0.812 51.312 52.037 0.143 0.000 0.743 342 A CB 1.054 20.044 19.000 -0.016 0.000 1.258 342 A HN 0.606 nan 8.150 nan 0.000 0.429 343 K N 1.026 121.491 120.400 0.110 0.000 2.535 343 K HA 0.295 4.615 4.320 -0.000 0.000 0.250 343 K C -1.844 174.844 176.600 0.146 0.000 0.948 343 K CA -0.614 55.732 56.287 0.099 0.000 0.796 343 K CB 2.264 34.802 32.500 0.063 0.000 1.216 343 K HN 0.681 nan 8.250 nan 0.000 0.432 344 Y N 3.116 123.423 120.300 0.010 0.000 2.402 344 Y HA 0.123 4.673 4.550 -0.000 0.000 0.333 344 Y C -0.631 175.275 175.900 0.010 0.000 1.076 344 Y CA -0.146 57.959 58.100 0.008 0.000 1.299 344 Y CB 0.616 39.072 38.460 -0.007 0.000 1.197 344 Y HN 0.331 nan 8.280 nan 0.000 0.517 345 K N 6.490 126.642 120.400 -0.413 0.000 2.354 345 K HA 0.460 4.780 4.320 -0.000 0.000 0.257 345 K C 0.684 176.811 176.600 -0.787 0.000 1.062 345 K CA 0.024 56.024 56.287 -0.478 0.000 0.971 345 K CB 1.008 33.401 32.500 -0.179 0.000 1.305 345 K HN 0.878 nan 8.250 nan 0.000 0.449 346 A N 1.828 124.026 122.820 -1.036 0.000 1.940 346 A HA -0.203 4.116 4.320 -0.000 0.000 0.219 346 A C 2.024 179.461 177.584 -0.245 0.000 1.176 346 A CA 2.263 53.909 52.037 -0.651 0.000 0.631 346 A CB -0.351 18.453 19.000 -0.326 0.000 0.814 346 A HN 0.679 nan 8.150 nan 0.000 0.446 347 S N 0.128 115.713 115.700 -0.191 0.000 2.402 347 S HA -0.134 4.336 4.470 -0.000 0.000 0.229 347 S C 1.338 175.896 174.600 -0.070 0.000 1.021 347 S CA 1.274 59.417 58.200 -0.095 0.000 0.974 347 S CB -0.352 62.804 63.200 -0.073 0.000 0.800 347 S HN 0.748 nan 8.310 nan 0.000 0.484 348 E N 1.371 121.516 120.200 -0.091 0.000 2.479 348 E HA 0.173 4.522 4.350 -0.000 0.000 0.193 348 E C -0.484 176.123 176.600 0.012 0.000 1.049 348 E CA -0.267 56.115 56.400 -0.030 0.000 0.870 348 E CB -0.150 29.536 29.700 -0.023 0.000 0.944 348 E HN 0.336 nan 8.360 nan 0.000 0.492 349 N N 0.608 119.310 118.700 0.004 0.000 2.727 349 N HA -0.191 4.549 4.740 -0.000 0.000 0.251 349 N C -1.050 174.569 175.510 0.183 0.000 1.040 349 N CA 1.145 54.265 53.050 0.116 0.000 0.712 349 N CB -1.181 37.376 38.487 0.116 0.000 0.912 349 N HN 0.292 nan 8.380 nan 0.000 0.545 350 A N -0.188 122.745 122.820 0.190 0.000 2.594 350 A HA 0.695 5.015 4.320 -0.000 0.000 0.296 350 A C -0.475 177.270 177.584 0.267 0.000 1.061 350 A CA -0.694 51.473 52.037 0.217 0.000 0.689 350 A CB 1.267 20.346 19.000 0.132 0.000 1.280 350 A HN 0.148 nan 8.150 nan 0.000 0.406 351 I N 1.427 122.156 120.570 0.265 0.000 2.365 351 I HA 0.424 4.594 4.170 -0.000 0.000 0.291 351 I C -0.568 175.660 176.117 0.185 0.000 1.004 351 I CA -0.672 60.773 61.300 0.241 0.000 1.311 351 I CB 1.679 39.778 38.000 0.164 0.000 1.401 351 I HN 0.318 nan 8.210 nan 0.000 0.491 352 V N 6.240 126.254 119.914 0.166 0.000 2.357 352 V HA 0.234 4.354 4.120 -0.000 0.000 0.284 352 V C -0.929 175.306 176.094 0.235 0.000 1.018 352 V CA -0.517 61.880 62.300 0.162 0.000 0.841 352 V CB 1.393 33.275 31.823 0.097 0.000 0.991 352 V HN 0.630 nan 8.190 nan 0.000 0.437 353 W N 6.834 128.149 121.300 0.026 0.000 2.376 353 W HA 0.584 5.244 4.660 -0.000 0.000 0.312 353 W C -0.413 176.108 176.519 0.003 0.000 1.060 353 W CA -1.537 55.819 57.345 0.018 0.000 1.221 353 W CB 1.007 30.479 29.460 0.019 0.000 1.281 353 W HN 0.419 nan 8.180 nan 0.000 0.456 354 K N 6.892 127.393 120.400 0.169 0.000 2.207 354 K HA 0.653 4.973 4.320 -0.000 0.000 0.255 354 K C -1.048 175.489 176.600 -0.105 0.000 0.941 354 K CA -0.978 55.283 56.287 -0.042 0.000 0.825 354 K CB 2.293 34.805 32.500 0.020 0.000 1.119 354 K HN 0.398 nan 8.250 nan 0.000 0.430 355 I N 2.847 123.305 120.570 -0.185 0.000 2.512 355 I HA 0.136 4.306 4.170 -0.000 0.000 0.287 355 I C 0.613 176.688 176.117 -0.069 0.000 1.069 355 I CA -0.532 60.686 61.300 -0.136 0.000 1.056 355 I CB 1.993 39.833 38.000 -0.266 0.000 1.229 355 I HN 0.520 nan 8.210 nan 0.000 0.429 356 K N 4.096 124.487 120.400 -0.015 0.000 1.985 356 K HA 0.030 4.349 4.320 -0.000 0.000 0.210 356 K C 0.280 176.889 176.600 0.015 0.000 1.047 356 K CA 1.346 57.633 56.287 -0.000 0.000 0.932 356 K CB 0.109 32.618 32.500 0.014 0.000 0.716 356 K HN 0.452 nan 8.250 nan 0.000 0.439 357 R N -0.613 119.906 120.500 0.031 0.000 2.837 357 R HA 0.542 4.882 4.340 -0.000 0.000 0.271 357 R C -1.112 175.236 176.300 0.081 0.000 0.993 357 R CA -0.591 55.547 56.100 0.062 0.000 0.931 357 R CB 2.190 32.526 30.300 0.059 0.000 1.206 357 R HN 0.009 nan 8.270 nan 0.000 0.474 358 M N 1.309 120.987 119.600 0.129 0.000 2.296 358 M HA 0.508 4.988 4.480 -0.000 0.000 0.268 358 M C -1.721 174.671 176.300 0.153 0.000 1.048 358 M CA -0.405 54.973 55.300 0.130 0.000 0.966 358 M CB 1.970 34.669 32.600 0.165 0.000 1.912 358 M HN 0.838 nan 8.290 nan 0.000 0.484 359 A N 2.978 125.835 122.820 0.060 0.000 2.287 359 A HA 0.778 5.098 4.320 -0.000 0.000 0.273 359 A C 0.511 177.943 177.584 -0.253 0.000 1.091 359 A CA 0.075 52.123 52.037 0.018 0.000 0.817 359 A CB 0.322 19.321 19.000 -0.002 0.000 1.069 359 A HN 1.020 nan 8.150 nan 0.000 0.492 360 G N -0.215 108.307 108.800 -0.464 0.000 2.559 360 G HA2 0.434 4.394 3.960 -0.000 0.000 0.235 360 G HA3 0.434 4.394 3.960 -0.000 0.000 0.235 360 G C 0.411 174.957 174.900 -0.591 0.000 1.266 360 G CA 0.135 44.547 45.100 -1.147 0.000 0.847 360 G HN 1.065 nan 8.290 nan 0.000 0.583 361 M N -0.559 118.692 119.600 -0.582 0.000 2.360 361 M HA -0.127 4.353 4.480 -0.000 0.000 0.202 361 M C 0.225 176.394 176.300 -0.219 0.000 0.390 361 M CA 1.016 56.128 55.300 -0.313 0.000 0.470 361 M CB -2.275 30.196 32.600 -0.214 0.000 1.637 361 M HN 0.656 nan 8.290 nan 0.000 0.885 362 K N 0.090 120.353 120.400 -0.228 0.000 2.349 362 K HA 0.783 5.103 4.320 -0.000 0.000 0.243 362 K C -0.122 176.447 176.600 -0.052 0.000 1.058 362 K CA -0.777 55.443 56.287 -0.111 0.000 0.871 362 K CB 2.759 35.209 32.500 -0.084 0.000 1.337 362 K HN 0.275 nan 8.250 nan 0.000 0.469 363 E N 0.803 121.007 120.200 0.006 0.000 2.291 363 E HA 0.314 4.664 4.350 -0.000 0.000 0.276 363 E C -1.671 174.990 176.600 0.102 0.000 0.896 363 E CA -0.344 56.088 56.400 0.054 0.000 0.774 363 E CB 1.757 31.480 29.700 0.038 0.000 1.227 363 E HN 0.506 nan 8.360 nan 0.000 0.413 364 S N 2.551 118.353 115.700 0.171 0.000 2.632 364 S HA 0.525 4.995 4.470 -0.000 0.000 0.289 364 S C -1.323 173.484 174.600 0.345 0.000 1.115 364 S CA -0.909 57.441 58.200 0.250 0.000 0.889 364 S CB 1.823 65.213 63.200 0.317 0.000 1.116 364 S HN 0.612 nan 8.310 nan 0.000 0.486 365 Q N 0.318 120.289 119.800 0.284 0.000 2.456 365 Q HA 0.799 5.138 4.340 -0.000 0.000 0.284 365 Q C -1.602 174.258 176.000 -0.234 0.000 1.061 365 Q CA -0.874 55.005 55.803 0.126 0.000 0.799 365 Q CB 1.942 30.716 28.738 0.061 0.000 1.445 365 Q HN 0.675 nan 8.270 nan 0.000 0.411 366 I N 0.861 121.165 120.570 -0.444 0.000 2.582 366 I HA 0.529 4.699 4.170 -0.000 0.000 0.292 366 I C -1.425 174.503 176.117 -0.316 0.000 1.066 366 I CA -0.598 60.303 61.300 -0.666 0.000 1.053 366 I CB 2.520 39.758 38.000 -1.269 0.000 1.241 366 I HN 0.783 nan 8.210 nan 0.000 0.421 367 S N 5.253 120.811 115.700 -0.237 0.000 2.482 367 S HA 0.901 5.371 4.470 -0.000 0.000 0.303 367 S C -0.766 173.752 174.600 -0.137 0.000 1.091 367 S CA -0.552 57.563 58.200 -0.141 0.000 1.057 367 S CB 1.752 64.894 63.200 -0.097 0.000 1.031 367 S HN 0.733 nan 8.310 nan 0.000 0.485 368 A N 2.138 124.897 122.820 -0.102 0.000 2.475 368 A HA 0.732 5.052 4.320 -0.000 0.000 0.301 368 A C -0.974 176.560 177.584 -0.083 0.000 1.059 368 A CA -0.694 51.284 52.037 -0.098 0.000 0.710 368 A CB 1.354 20.299 19.000 -0.092 0.000 1.288 368 A HN 0.758 nan 8.150 nan 0.000 0.408 369 E N 2.588 122.732 120.200 -0.094 0.000 2.145 369 E HA 0.532 4.881 4.350 -0.000 0.000 0.262 369 E C -1.443 175.083 176.600 -0.123 0.000 0.883 369 E CA -0.407 55.940 56.400 -0.088 0.000 0.748 369 E CB 0.702 30.358 29.700 -0.073 0.000 1.140 369 E HN 0.579 nan 8.360 nan 0.000 0.417 370 I N 4.193 124.685 120.570 -0.129 0.000 2.312 370 I HA 0.146 4.316 4.170 -0.000 0.000 0.291 370 I C 0.192 176.212 176.117 -0.163 0.000 1.031 370 I CA -0.342 60.845 61.300 -0.188 0.000 1.293 370 I CB 1.115 38.994 38.000 -0.202 0.000 1.403 370 I HN 0.465 nan 8.210 nan 0.000 0.484 371 E N 7.132 127.229 120.200 -0.173 0.000 2.180 371 E HA 0.353 4.702 4.350 -0.000 0.000 0.283 371 E C -0.931 175.590 176.600 -0.132 0.000 1.061 371 E CA -0.368 55.955 56.400 -0.128 0.000 0.861 371 E CB 1.024 30.659 29.700 -0.109 0.000 1.056 371 E HN 0.453 nan 8.360 nan 0.000 0.407 372 L N 4.564 125.720 121.223 -0.112 0.000 2.295 372 L HA 0.370 4.710 4.340 -0.000 0.000 0.285 372 L C 0.071 176.892 176.870 -0.081 0.000 1.035 372 L CA -0.653 54.119 54.840 -0.113 0.000 0.806 372 L CB 0.757 42.747 42.059 -0.115 0.000 1.214 372 L HN 0.360 nan 8.230 nan 0.000 0.426 373 L N 3.576 124.754 121.223 -0.075 0.000 2.453 373 L HA 0.304 4.644 4.340 -0.000 0.000 0.261 373 L C -1.942 174.900 176.870 -0.047 0.000 1.179 373 L CA -1.665 53.144 54.840 -0.052 0.000 0.813 373 L CB 0.424 42.456 42.059 -0.045 0.000 1.110 373 L HN 0.340 nan 8.230 nan 0.000 0.466 374 P HA 0.114 nan 4.420 nan 0.000 0.269 374 P C -0.648 176.637 177.300 -0.025 0.000 1.209 374 P CA 0.021 63.105 63.100 -0.026 0.000 0.776 374 P CB 0.920 32.608 31.700 -0.019 0.000 0.876 375 T N 0.487 115.030 114.554 -0.019 0.000 2.762 375 T HA 0.261 4.611 4.350 -0.000 0.000 0.301 375 T C -1.035 173.663 174.700 -0.004 0.000 1.299 375 T CA -0.900 61.191 62.100 -0.014 0.000 1.005 375 T CB 0.632 69.487 68.868 -0.022 0.000 1.377 375 T HN 0.386 nan 8.240 nan 0.000 0.504 376 N N 0.982 119.683 118.700 0.002 0.000 2.400 376 N HA 0.060 4.800 4.740 -0.000 0.000 0.267 376 N C 0.709 176.227 175.510 0.013 0.000 1.208 376 N CA -0.111 52.944 53.050 0.008 0.000 0.951 376 N CB 0.478 38.972 38.487 0.011 0.000 1.227 376 N HN 0.542 nan 8.380 nan 0.000 0.488 377 D N 2.937 123.343 120.400 0.011 0.000 2.254 377 D HA -0.283 4.357 4.640 -0.000 0.000 0.201 377 D C 1.074 177.386 176.300 0.020 0.000 0.998 377 D CA 1.615 55.624 54.000 0.014 0.000 0.885 377 D CB 0.145 40.951 40.800 0.010 0.000 0.915 377 D HN 0.530 nan 8.370 nan 0.000 0.460 378 K N 0.382 120.794 120.400 0.020 0.000 1.980 378 K HA 0.023 4.343 4.320 -0.000 0.000 0.208 378 K C 0.439 177.057 176.600 0.030 0.000 1.043 378 K CA 0.671 56.971 56.287 0.022 0.000 0.938 378 K CB 0.011 32.522 32.500 0.018 0.000 0.724 378 K HN 0.045 nan 8.250 nan 0.000 0.438 379 K N 2.789 123.209 120.400 0.034 0.000 2.361 379 K HA 0.020 4.340 4.320 -0.000 0.000 0.283 379 K C -0.331 176.310 176.600 0.069 0.000 1.078 379 K CA 0.355 56.670 56.287 0.048 0.000 1.041 379 K CB 0.421 32.949 32.500 0.047 0.000 0.932 379 K HN 0.087 nan 8.250 nan 0.000 0.462 380 K N 1.429 121.876 120.400 0.077 0.000 2.118 380 K HA 0.132 4.452 4.320 -0.000 0.000 0.240 380 K C -0.272 176.445 176.600 0.194 0.000 1.035 380 K CA -0.608 55.747 56.287 0.114 0.000 0.899 380 K CB 0.435 32.987 32.500 0.086 0.000 1.085 380 K HN 0.421 nan 8.250 nan 0.000 0.498 381 W N 0.910 122.213 121.300 0.005 0.000 2.331 381 W HA 0.358 5.018 4.660 -0.000 0.000 0.306 381 W C -0.889 175.635 176.519 0.008 0.000 1.162 381 W CA -0.864 56.485 57.345 0.007 0.000 1.232 381 W CB 0.537 30.001 29.460 0.007 0.000 1.235 381 W HN 0.511 nan 8.180 nan 0.000 0.479 382 A N 7.452 130.158 122.820 -0.191 0.000 2.391 382 A HA 0.464 4.784 4.320 -0.000 0.000 0.316 382 A C 0.074 177.209 177.584 -0.748 0.000 1.381 382 A CA -0.703 51.139 52.037 -0.325 0.000 0.998 382 A CB -0.136 18.781 19.000 -0.138 0.000 1.147 382 A HN 0.659 nan 8.150 nan 0.000 0.545 383 R N 3.285 123.233 120.500 -0.919 0.000 2.404 383 R HA 0.259 4.599 4.340 -0.000 0.000 0.315 383 R C -2.337 173.614 176.300 -0.581 0.000 1.032 383 R CA -1.127 54.243 56.100 -1.216 0.000 0.992 383 R CB -0.162 29.582 30.300 -0.926 0.000 0.959 383 R HN 0.457 nan 8.270 nan 0.000 0.428 384 P HA 0.119 nan 4.420 nan 0.000 0.272 384 P C -2.442 174.786 177.300 -0.120 0.000 1.240 384 P CA -1.446 61.552 63.100 -0.170 0.000 0.791 384 P CB -0.067 31.605 31.700 -0.046 0.000 0.978 385 P HA 0.197 nan 4.420 nan 0.000 0.272 385 P C -0.090 177.221 177.300 0.018 0.000 1.223 385 P CA 0.105 63.190 63.100 -0.026 0.000 0.784 385 P CB 0.337 32.027 31.700 -0.016 0.000 0.923 386 I N 1.305 121.900 120.570 0.041 0.000 2.474 386 I HA 0.150 4.320 4.170 -0.000 0.000 0.287 386 I C 0.904 177.075 176.117 0.090 0.000 1.048 386 I CA 0.437 61.787 61.300 0.083 0.000 1.383 386 I CB 0.676 38.737 38.000 0.102 0.000 1.412 386 I HN 0.392 nan 8.210 nan 0.000 0.531 387 S N 7.107 122.863 115.700 0.094 0.000 2.566 387 S HA 0.770 5.240 4.470 -0.000 0.000 0.298 387 S C -0.688 173.970 174.600 0.097 0.000 1.083 387 S CA -0.942 57.318 58.200 0.100 0.000 0.978 387 S CB 2.014 65.256 63.200 0.069 0.000 1.073 387 S HN 0.535 nan 8.310 nan 0.000 0.491 388 M N 2.162 121.838 119.600 0.128 0.000 2.761 388 M HA 0.540 5.020 4.480 -0.000 0.000 0.305 388 M C -0.965 175.283 176.300 -0.086 0.000 1.235 388 M CA -0.795 54.525 55.300 0.034 0.000 0.850 388 M CB 2.171 34.823 32.600 0.086 0.000 1.744 388 M HN 0.719 nan 8.290 nan 0.000 0.480 389 N N 1.116 119.710 118.700 -0.177 0.000 2.235 389 N HA 0.769 5.508 4.740 -0.000 0.000 0.293 389 N C -1.690 173.636 175.510 -0.307 0.000 1.083 389 N CA -0.101 52.748 53.050 -0.335 0.000 0.801 389 N CB 2.647 40.998 38.487 -0.227 0.000 1.559 389 N HN 0.582 nan 8.380 nan 0.000 0.472 390 F N -1.316 118.484 119.950 -0.251 0.000 2.858 390 F HA 0.521 5.048 4.527 -0.000 0.000 0.319 390 F C -1.013 174.693 175.800 -0.157 0.000 1.166 390 F CA -1.048 56.823 58.000 -0.215 0.000 0.899 390 F CB 1.541 40.413 39.000 -0.214 0.000 1.332 390 F HN 0.229 nan 8.300 nan 0.000 0.461 391 E N 1.633 121.955 120.200 0.204 0.000 2.260 391 E HA 0.623 4.973 4.350 -0.000 0.000 0.266 391 E C -1.851 174.793 176.600 0.074 0.000 0.887 391 E CA -0.946 55.494 56.400 0.066 0.000 0.777 391 E CB 2.494 32.182 29.700 -0.020 0.000 1.205 391 E HN 0.865 nan 8.360 nan 0.000 0.414 392 V N 1.612 121.482 119.914 -0.073 0.000 2.815 392 V HA 0.693 4.813 4.120 -0.000 0.000 0.314 392 V C -2.406 173.524 176.094 -0.273 0.000 1.064 392 V CA -2.188 59.926 62.300 -0.309 0.000 0.952 392 V CB 1.598 32.922 31.823 -0.831 0.000 1.020 392 V HN 0.620 nan 8.190 nan 0.000 0.439 393 P HA 0.321 nan 4.420 nan 0.000 0.220 393 P C -0.875 176.510 177.300 0.142 0.000 1.793 393 P CA 0.163 63.285 63.100 0.038 0.000 0.917 393 P CB -1.025 30.731 31.700 0.094 0.000 1.755 394 F N -2.995 116.920 119.950 -0.058 0.000 2.779 394 F HA 0.766 5.293 4.527 -0.000 0.000 0.316 394 F C -1.395 174.371 175.800 -0.057 0.000 1.164 394 F CA -2.076 55.829 58.000 -0.158 0.000 0.924 394 F CB 0.467 39.316 39.000 -0.251 0.000 1.348 394 F HN -0.145 nan 8.300 nan 0.000 0.467 395 A N 1.500 124.400 122.820 0.133 0.000 2.302 395 A HA 0.624 4.944 4.320 -0.000 0.000 0.295 395 A C -2.251 175.468 177.584 0.225 0.000 1.235 395 A CA -1.602 50.530 52.037 0.158 0.000 0.876 395 A CB 0.229 19.381 19.000 0.253 0.000 1.133 395 A HN 0.628 nan 8.150 nan 0.000 0.533 396 P HA -0.176 nan 4.420 nan 0.000 0.219 396 P C 1.768 179.186 177.300 0.195 0.000 1.146 396 P CA 1.856 65.073 63.100 0.195 0.000 0.808 396 P CB 0.254 32.011 31.700 0.095 0.000 0.779 397 S N -1.738 114.068 115.700 0.176 0.000 2.423 397 S HA 0.028 4.498 4.470 -0.000 0.000 0.231 397 S C 1.812 176.493 174.600 0.135 0.000 1.014 397 S CA 1.330 59.632 58.200 0.171 0.000 0.965 397 S CB -1.209 62.135 63.200 0.239 0.000 0.785 397 S HN 0.274 nan 8.310 nan 0.000 0.495 398 G N 0.541 109.418 108.800 0.129 0.000 2.211 398 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.201 398 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.201 398 G C -0.037 174.892 174.900 0.047 0.000 0.997 398 G CA -0.043 45.098 45.100 0.068 0.000 0.652 398 G HN 0.667 nan 8.290 nan 0.000 0.500 399 L N 1.289 122.565 121.223 0.088 0.000 2.514 399 L HA 0.467 4.807 4.340 -0.000 0.000 0.280 399 L C -0.092 176.835 176.870 0.095 0.000 1.223 399 L CA 0.250 55.132 54.840 0.071 0.000 0.864 399 L CB 0.305 42.417 42.059 0.089 0.000 1.118 399 L HN 0.067 nan 8.230 nan 0.000 0.494 400 K N 4.584 125.019 120.400 0.060 0.000 2.468 400 K HA 0.395 4.715 4.320 -0.000 0.000 0.252 400 K C -1.318 175.320 176.600 0.064 0.000 0.932 400 K CA -0.766 55.582 56.287 0.102 0.000 0.794 400 K CB 2.362 34.872 32.500 0.016 0.000 1.241 400 K HN 0.348 nan 8.250 nan 0.000 0.428 401 V N 3.920 123.933 119.914 0.165 0.000 2.498 401 V HA 0.204 4.324 4.120 -0.000 0.000 0.279 401 V C 1.276 177.315 176.094 -0.093 0.000 1.048 401 V CA -0.253 62.021 62.300 -0.045 0.000 0.967 401 V CB 1.183 33.061 31.823 0.092 0.000 0.988 401 V HN 0.639 nan 8.190 nan 0.000 0.473 402 R N 3.044 123.372 120.500 -0.286 0.000 2.195 402 R HA 0.214 4.553 4.340 -0.000 0.000 0.197 402 R C -0.319 175.924 176.300 -0.095 0.000 0.990 402 R CA 0.688 56.681 56.100 -0.178 0.000 1.048 402 R CB 0.460 30.628 30.300 -0.221 0.000 0.997 402 R HN 0.818 nan 8.270 nan 0.000 0.502 403 Y N -2.899 117.355 120.300 -0.076 0.000 2.702 403 Y HA 0.555 5.105 4.550 -0.001 0.000 0.336 403 Y C -1.671 174.248 175.900 0.031 0.000 1.203 403 Y CA -1.634 56.451 58.100 -0.024 0.000 1.072 403 Y CB 0.842 39.287 38.460 -0.025 0.000 1.327 403 Y HN -0.170 nan 8.280 nan 0.000 0.456 404 L N 3.272 124.683 121.223 0.312 0.000 2.485 404 L HA 0.543 4.883 4.340 -0.000 0.000 0.260 404 L C -1.464 175.491 176.870 0.142 0.000 0.998 404 L CA -0.630 54.379 54.840 0.281 0.000 0.883 404 L CB 1.159 43.357 42.059 0.231 0.000 1.196 404 L HN 0.771 nan 8.230 nan 0.000 0.443 405 K N 3.799 124.280 120.400 0.135 0.000 2.227 405 K HA 0.548 4.868 4.320 -0.000 0.000 0.280 405 K C -0.960 175.399 176.600 -0.403 0.000 1.041 405 K CA -0.581 55.578 56.287 -0.213 0.000 0.905 405 K CB 2.220 34.579 32.500 -0.236 0.000 1.068 405 K HN 0.250 nan 8.250 nan 0.000 0.470 406 V N 4.431 123.984 119.914 -0.601 0.000 2.448 406 V HA 0.440 4.560 4.120 -0.000 0.000 0.295 406 V C -0.988 174.678 176.094 -0.714 0.000 1.025 406 V CA -0.871 61.162 62.300 -0.445 0.000 0.859 406 V CB 0.466 32.198 31.823 -0.152 0.000 0.988 406 V HN 0.538 nan 8.190 nan 0.000 0.431 407 F N 2.753 122.643 119.950 -0.099 0.000 2.507 407 F HA 0.692 5.219 4.527 -0.000 0.000 0.328 407 F C 0.042 175.738 175.800 -0.173 0.000 1.136 407 F CA -0.707 57.211 58.000 -0.137 0.000 0.930 407 F CB 2.050 40.991 39.000 -0.099 0.000 1.166 407 F HN 0.441 nan 8.300 nan 0.000 0.436 408 E N 5.659 125.786 120.200 -0.121 0.000 2.460 408 E HA 0.360 4.710 4.350 -0.000 0.000 0.249 408 E C -2.198 174.322 176.600 -0.133 0.000 0.962 408 E CA -2.581 53.715 56.400 -0.172 0.000 0.787 408 E CB 1.304 30.799 29.700 -0.341 0.000 1.341 408 E HN 0.225 nan 8.360 nan 0.000 0.407 409 P HA -0.112 nan 4.420 nan 0.000 0.217 409 P C 0.713 177.992 177.300 -0.034 0.000 1.151 409 P CA 0.905 63.984 63.100 -0.036 0.000 0.828 409 P CB 0.661 32.345 31.700 -0.026 0.000 0.788 410 K N -0.233 120.153 120.400 -0.024 0.000 1.973 410 K HA 0.019 4.339 4.320 -0.000 0.000 0.210 410 K C 1.350 177.952 176.600 0.004 0.000 1.045 410 K CA 0.632 56.916 56.287 -0.006 0.000 0.937 410 K CB -0.667 31.836 32.500 0.005 0.000 0.721 410 K HN 0.159 nan 8.250 nan 0.000 0.438 411 L N 2.648 123.883 121.223 0.019 0.000 2.473 411 L HA -0.004 4.336 4.340 -0.000 0.000 0.268 411 L C 0.936 177.830 176.870 0.040 0.000 1.215 411 L CA -0.443 54.441 54.840 0.073 0.000 0.823 411 L CB 0.009 42.189 42.059 0.202 0.000 1.099 411 L HN 0.332 nan 8.230 nan 0.000 0.483 412 N N 1.113 119.877 118.700 0.107 0.000 2.389 412 N HA -0.003 4.737 4.740 -0.000 0.000 0.237 412 N C -0.799 174.803 175.510 0.153 0.000 1.148 412 N CA -0.308 52.795 53.050 0.088 0.000 0.854 412 N CB -0.323 38.208 38.487 0.073 0.000 1.115 412 N HN 0.623 nan 8.380 nan 0.000 0.492 413 Y N -1.425 118.895 120.300 0.033 0.000 2.468 413 Y HA 0.768 5.318 4.550 -0.000 0.000 0.342 413 Y C -0.062 175.854 175.900 0.028 0.000 1.021 413 Y CA -1.343 56.776 58.100 0.032 0.000 1.079 413 Y CB 1.200 39.680 38.460 0.034 0.000 1.226 413 Y HN 0.056 nan 8.280 nan 0.000 0.460 414 S N 0.264 115.997 115.700 0.055 0.000 2.715 414 S HA 0.254 4.724 4.470 -0.000 0.000 0.307 414 S C 0.174 174.792 174.600 0.030 0.000 1.119 414 S CA -0.284 57.881 58.200 -0.059 0.000 0.937 414 S CB 1.669 64.868 63.200 -0.001 0.000 1.150 414 S HN 0.876 nan 8.310 nan 0.000 0.521 415 D N 0.693 121.038 120.400 -0.091 0.000 2.268 415 D HA -0.325 4.315 4.640 -0.000 0.000 0.189 415 D C 1.574 177.869 176.300 -0.009 0.000 1.010 415 D CA 2.519 56.442 54.000 -0.128 0.000 0.862 415 D CB -0.535 40.112 40.800 -0.256 0.000 0.943 415 D HN 0.855 nan 8.370 nan 0.000 0.451 416 H N -0.801 118.235 119.070 -0.056 0.000 2.543 416 H HA -0.052 4.504 4.556 -0.000 0.000 0.286 416 H C 0.989 176.306 175.328 -0.018 0.000 1.037 416 H CA 1.396 57.420 56.048 -0.040 0.000 1.250 416 H CB 0.148 29.892 29.762 -0.030 0.000 1.373 416 H HN 0.177 nan 8.280 nan 0.000 0.580 417 D N -0.076 120.413 120.400 0.149 0.000 2.323 417 D HA -0.019 4.621 4.640 -0.000 0.000 0.209 417 D C 0.107 176.424 176.300 0.029 0.000 0.973 417 D CA 0.279 54.351 54.000 0.121 0.000 0.874 417 D CB 0.355 41.269 40.800 0.189 0.000 0.930 417 D HN 0.140 nan 8.370 nan 0.000 0.521 418 V N 2.210 122.128 119.914 0.006 0.000 2.461 418 V HA 0.153 4.273 4.120 -0.000 0.000 0.275 418 V C 0.606 176.607 176.094 -0.155 0.000 1.047 418 V CA -0.549 61.719 62.300 -0.053 0.000 0.955 418 V CB 1.263 33.075 31.823 -0.018 0.000 0.988 418 V HN -0.098 nan 8.190 nan 0.000 0.471 419 I N 5.628 126.091 120.570 -0.177 0.000 2.416 419 I HA 0.319 4.488 4.170 -0.000 0.000 0.288 419 I C 0.354 176.202 176.117 -0.449 0.000 1.051 419 I CA 0.294 61.403 61.300 -0.318 0.000 1.375 419 I CB 0.489 38.376 38.000 -0.187 0.000 1.407 419 I HN 0.555 nan 8.210 nan 0.000 0.516 420 K N 5.470 125.488 120.400 -0.637 0.000 2.378 420 K HA 0.582 4.902 4.320 -0.000 0.000 0.252 420 K C -1.708 174.487 176.600 -0.675 0.000 0.931 420 K CA -0.605 55.364 56.287 -0.529 0.000 0.794 420 K CB 1.915 34.243 32.500 -0.287 0.000 1.181 420 K HN 0.374 nan 8.250 nan 0.000 0.425 421 W N 1.183 122.352 121.300 -0.219 0.000 2.962 421 W HA 0.611 5.271 4.660 0.000 0.000 0.341 421 W C -0.938 175.566 176.519 -0.024 0.000 1.155 421 W CA -0.792 56.495 57.345 -0.096 0.000 1.165 421 W CB 1.473 30.890 29.460 -0.073 0.000 1.435 421 W HN 0.094 nan 8.180 nan 0.000 0.546 422 V N 1.811 121.874 119.914 0.248 0.000 3.007 422 V HA 0.737 4.857 4.120 -0.000 0.000 0.311 422 V C -0.496 175.618 176.094 0.033 0.000 1.120 422 V CA -1.432 60.912 62.300 0.073 0.000 0.980 422 V CB 2.014 33.822 31.823 -0.024 0.000 1.033 422 V HN 0.619 nan 8.190 nan 0.000 0.429 423 R N 1.663 122.089 120.500 -0.123 0.000 2.740 423 R HA 0.706 5.046 4.340 -0.000 0.000 0.273 423 R C -2.349 173.796 176.300 -0.258 0.000 0.998 423 R CA -0.838 55.227 56.100 -0.058 0.000 0.900 423 R CB 1.814 32.133 30.300 0.032 0.000 1.223 423 R HN 0.543 nan 8.270 nan 0.000 0.466 424 Y N 1.831 122.173 120.300 0.070 0.000 2.350 424 Y HA 0.528 5.078 4.550 -0.000 0.000 0.338 424 Y C -0.143 175.757 175.900 -0.001 0.000 0.961 424 Y CA -0.853 57.277 58.100 0.050 0.000 1.100 424 Y CB 2.284 40.792 38.460 0.081 0.000 1.179 424 Y HN 0.404 nan 8.280 nan 0.000 0.454 425 I N 3.514 124.138 120.570 0.091 0.000 2.495 425 I HA 0.396 4.565 4.170 -0.000 0.000 0.277 425 I C 0.204 176.297 176.117 -0.041 0.000 1.045 425 I CA -0.488 60.814 61.300 0.003 0.000 1.135 425 I CB 1.281 39.267 38.000 -0.023 0.000 1.241 425 I HN 0.789 nan 8.210 nan 0.000 0.469 426 G N 6.185 114.917 108.800 -0.112 0.000 2.332 426 G HA2 0.705 4.664 3.960 -0.000 0.000 0.310 426 G HA3 0.705 4.664 3.960 -0.000 0.000 0.310 426 G C -0.564 174.252 174.900 -0.140 0.000 1.123 426 G CA -0.518 44.493 45.100 -0.149 0.000 0.873 426 G HN 0.690 nan 8.290 nan 0.000 0.460 427 R N 0.462 120.865 120.500 -0.161 0.000 2.771 427 R HA 0.691 5.031 4.340 -0.000 0.000 0.274 427 R C -0.168 175.885 176.300 -0.413 0.000 0.987 427 R CA -0.666 55.261 56.100 -0.289 0.000 0.908 427 R CB 1.436 31.598 30.300 -0.230 0.000 1.213 427 R HN 0.547 nan 8.270 nan 0.000 0.468 428 S N 0.352 115.551 115.700 -0.835 0.000 2.592 428 S HA 0.519 4.989 4.470 -0.000 0.000 0.271 428 S C 0.441 174.832 174.600 -0.349 0.000 1.326 428 S CA -0.077 57.690 58.200 -0.721 0.000 1.024 428 S CB 1.555 63.967 63.200 -1.314 0.000 0.921 428 S HN 0.841 nan 8.310 nan 0.000 0.527 429 G N 0.671 109.365 108.800 -0.177 0.000 3.110 429 G HA2 0.445 4.405 3.960 -0.000 0.000 0.207 429 G HA3 0.445 4.405 3.960 -0.000 0.000 0.207 429 G C -0.356 174.509 174.900 -0.058 0.000 1.841 429 G CA -0.888 44.145 45.100 -0.112 0.000 0.751 429 G HN 0.731 nan 8.290 nan 0.000 0.771 430 I N 0.955 121.511 120.570 -0.023 0.000 2.322 430 I HA 0.256 4.425 4.170 -0.000 0.000 0.292 430 I C -1.306 174.852 176.117 0.069 0.000 1.060 430 I CA -0.133 61.174 61.300 0.011 0.000 1.309 430 I CB 0.845 38.845 38.000 0.000 0.000 1.415 430 I HN 0.298 nan 8.210 nan 0.000 0.492 431 Y N 6.336 126.611 120.300 -0.041 0.000 2.748 431 Y HA 0.352 4.902 4.550 -0.000 0.000 0.359 431 Y C -0.187 175.735 175.900 0.036 0.000 1.030 431 Y CA -0.503 57.609 58.100 0.019 0.000 1.169 431 Y CB 0.653 39.151 38.460 0.064 0.000 1.127 431 Y HN 0.530 nan 8.280 nan 0.000 0.644 432 E N 1.579 121.785 120.200 0.009 0.000 2.191 432 E HA 0.517 4.867 4.350 -0.000 0.000 0.274 432 E C -0.847 175.737 176.600 -0.027 0.000 0.948 432 E CA -0.817 55.592 56.400 0.015 0.000 0.802 432 E CB 1.828 31.529 29.700 0.001 0.000 1.137 432 E HN 0.267 nan 8.360 nan 0.000 0.397 433 T N 2.641 117.203 114.554 0.013 0.000 2.890 433 T HA 0.302 4.652 4.350 -0.000 0.000 0.295 433 T C -0.339 174.362 174.700 0.001 0.000 0.993 433 T CA -0.744 61.359 62.100 0.005 0.000 0.979 433 T CB 0.784 69.678 68.868 0.044 0.000 0.967 433 T HN 0.248 nan 8.240 nan 0.000 0.441 434 R N 1.527 122.016 120.500 -0.018 0.000 2.489 434 R HA 0.439 4.779 4.340 -0.000 0.000 0.287 434 R C 0.669 176.951 176.300 -0.029 0.000 1.053 434 R CA -0.395 55.685 56.100 -0.034 0.000 1.036 434 R CB 0.136 30.412 30.300 -0.040 0.000 0.966 434 R HN 0.828 nan 8.270 nan 0.000 0.432 435 C N 0.000 119.271 119.300 -0.049 0.000 2.653 435 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 435 C CA 0.000 58.997 59.018 -0.034 0.000 1.963 435 C CB 0.000 27.736 27.740 -0.006 0.000 2.134 435 C HN 0.000 nan 8.230 nan 0.000 0.568